#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308153.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_4308153
loop_
_publ_author_name
'Maricar L. Bungabong'
'Kien Wee Tan'
'Yongxin Li'
'Selvasothi V. Selvaratnam'
'Krishna G. Dongol'
'Pak-Hing Leung'
_publ_section_title
;
A Novel Asymmetric Hydroarsination Reaction Promoted by a Chiral
Organopalladium Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4733
_journal_page_last               4736
_journal_paper_doi               10.1021/ic0701561
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41.5 H43 As Cl2 N O4 P Pd'
_chemical_formula_weight         902.96
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4261(9)
_cell_length_b                   9.7061(4)
_cell_length_c                   22.1846(10)
_cell_measurement_reflns_used    4923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.31
_cell_volume                     4011.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46632
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         22643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0537
_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)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                12450
_reflns_number_total             22643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701561-file002.cif
_cod_data_source_block           leung98a
_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_formula_sum        'C41.50 H43 As Cl2 N O4 P Pd'
_cod_database_code               4308153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.37357(2) 0.53590(5) 0.247056(19) 0.03485(10) Uani 1 1 d . . .
Pd2 Pd 0.108845(19) 0.03459(5) 0.746105(17) 0.03219(10) Uani 1 1 d . . .
As1 As 0.35140(3) 0.46494(6) 0.34753(3) 0.03984(16) Uani 1 1 d . . .
As2 As 0.13976(3) -0.04616(6) 0.65122(3) 0.03786(16) Uani 1 1 d . . .
N1 N 0.4316(3) 0.7233(5) 0.2771(2) 0.0531(16) Uani 1 1 d . . .
N2 N 0.0365(2) 0.2003(5) 0.7049(2) 0.0361(11) Uani 1 1 d . . .
P1 P 0.31266(8) 0.34098(15) 0.21083(7) 0.0340(4) Uani 1 1 d . . .
P2 P 0.17704(8) -0.14749(15) 0.79100(7) 0.0322(3) Uani 1 1 d . . .
Cl1 Cl 0.10167(9) 0.11113(19) 0.32521(9) 0.0581(4) Uani 1 1 d . . .
Cl2 Cl 0.40558(11) 0.6056(2) 0.68319(10) 0.0679(5) Uani 1 1 d . . .
Cl3 Cl 0.27518(12) 0.3252(3) 0.94626(11) 0.0909(7) Uani 1 1 d . . .
Cl4 Cl 0.26528(12) 0.3910(3) 0.81557(11) 0.0937(7) Uani 1 1 d . . .
O1 O 0.0994(3) 0.0308(7) 0.3773(3) 0.1055(19) Uani 1 1 d . . .
O2 O 0.0304(3) 0.1338(9) 0.2887(4) 0.142(3) Uani 1 1 d . . .
O3 O 0.1386(3) 0.0374(7) 0.2891(2) 0.1015(18) Uani 1 1 d . . .
O4 O 0.1352(3) 0.2371(6) 0.3423(3) 0.103(2) Uani 1 1 d . . .
O5 O 0.3994(5) 0.5255(9) 0.6293(4) 0.162(3) Uani 1 1 d . . .
O6 O 0.3778(4) 0.5278(7) 0.7254(3) 0.124(2) Uani 1 1 d . . .
O7 O 0.4768(4) 0.6284(13) 0.7084(5) 0.224(5) Uani 1 1 d . . .
O8 O 0.3728(5) 0.7273(8) 0.6692(4) 0.181(4) Uani 1 1 d . . .
C1 C 0.3966(3) 0.5893(6) 0.1654(3) 0.0369(14) Uani 1 1 d . . .
C2 C 0.3624(3) 0.5488(7) 0.1033(2) 0.0403(13) Uani 1 1 d . . .
H2 H 0.3252 0.4851 0.0957 0.048 Uiso 1 1 calc R . .
C3 C 0.3833(3) 0.6021(6) 0.0531(3) 0.0448(15) Uani 1 1 d . . .
H3 H 0.3594 0.5745 0.0124 0.054 Uiso 1 1 calc R . .
C4 C 0.4395(3) 0.6965(6) 0.0630(3) 0.0372(14) Uani 1 1 d . . .
C5 C 0.4622(3) 0.7511(7) 0.0125(3) 0.0523(17) Uani 1 1 d . . .
H5 H 0.4399 0.7214 -0.0282 0.063 Uiso 1 1 calc R . .
C6 C 0.5158(4) 0.8458(8) 0.0221(3) 0.062(2) Uani 1 1 d . . .
H6 H 0.5292 0.8810 -0.0119 0.074 Uiso 1 1 calc R . .
C7 C 0.5508(3) 0.8903(7) 0.0832(3) 0.0541(18) Uani 1 1 d . . .
H7 H 0.5880 0.9539 0.0898 0.065 Uiso 1 1 calc R . .
C8 C 0.5303(3) 0.8403(6) 0.1332(3) 0.0478(16) Uani 1 1 d . . .
H8 H 0.5534 0.8718 0.1735 0.057 Uiso 1 1 calc R . .
C9 C 0.4746(3) 0.7414(6) 0.1249(3) 0.0390(14) Uani 1 1 d . . .
C10 C 0.4518(3) 0.6843(6) 0.1756(3) 0.0399(14) Uani 1 1 d . . .
C11 C 0.4894(3) 0.7211(7) 0.2433(3) 0.0501(17) Uani 1 1 d . . .
H11 H 0.5101 0.8135 0.2447 0.060 Uiso 1 1 calc R . .
C12 C 0.5491(3) 0.6189(8) 0.2726(3) 0.073(2) Uani 1 1 d . . .
H12A H 0.5289 0.5287 0.2728 0.109 Uiso 1 1 calc R . .
H12B H 0.5729 0.6464 0.3149 0.109 Uiso 1 1 calc R . .
H12C H 0.5830 0.6172 0.2485 0.109 Uiso 1 1 calc R . .
C13 C 0.4656(4) 0.7417(8) 0.3461(3) 0.086(3) Uani 1 1 d . . .
H13A H 0.4926 0.6607 0.3629 0.129 Uiso 1 1 calc R . .
H13B H 0.4289 0.7562 0.3667 0.129 Uiso 1 1 calc R . .
H13C H 0.4970 0.8200 0.3530 0.129 Uiso 1 1 calc R . .
C14 C 0.3831(4) 0.8453(7) 0.2525(4) 0.081(3) Uani 1 1 d . . .
H14A H 0.3422 0.8417 0.2686 0.121 Uiso 1 1 calc R . .
H14B H 0.3673 0.8421 0.2074 0.121 Uiso 1 1 calc R . .
H14C H 0.4090 0.9293 0.2658 0.121 Uiso 1 1 calc R . .
C15 C 0.4386(3) 0.4381(6) 0.4161(3) 0.0469(16) Uani 1 1 d . . .
C16 C 0.4942(3) 0.3674(7) 0.4024(3) 0.0570(18) Uani 1 1 d . . .
H16 H 0.4883 0.3340 0.3619 0.068 Uiso 1 1 calc R . .
C17 C 0.5587(4) 0.3458(8) 0.4486(4) 0.074(2) Uani 1 1 d . . .
H17 H 0.5958 0.2966 0.4398 0.089 Uiso 1 1 calc R . .
C18 C 0.5663(4) 0.3988(9) 0.5074(4) 0.076(2) Uani 1 1 d . . .
H18 H 0.6095 0.3867 0.5385 0.091 Uiso 1 1 calc R . .
C19 C 0.5119(4) 0.4689(8) 0.5214(3) 0.072(2) Uani 1 1 d . . .
H19 H 0.5183 0.5035 0.5618 0.087 Uiso 1 1 calc R . .
C20 C 0.4476(4) 0.4887(7) 0.4762(3) 0.0607(19) Uani 1 1 d . . .
H20 H 0.4104 0.5357 0.4860 0.073 Uiso 1 1 calc R . .
C21 C 0.2877(2) 0.5672(4) 0.3842(2) 0.0478(16) Uani 1 1 d G . .
C22 C 0.2668(2) 0.6986(4) 0.3614(2) 0.063(2) Uani 1 1 d G . .
H22 H 0.2820 0.7340 0.3283 0.075 Uiso 1 1 calc R . .
C23 C 0.2231(3) 0.7772(4) 0.3879(3) 0.082(3) Uani 1 1 d G . .
H23 H 0.2091 0.8651 0.3726 0.098 Uiso 1 1 calc R . .
C24 C 0.2004(2) 0.7244(6) 0.4373(3) 0.089(3) Uani 1 1 d G . .
H24 H 0.1711 0.7769 0.4550 0.106 Uiso 1 1 calc R . .
C25 C 0.2213(3) 0.5929(7) 0.4601(2) 0.118(4) Uani 1 1 d G . .
H25 H 0.2060 0.5576 0.4931 0.141 Uiso 1 1 calc R . .
C26 C 0.2649(3) 0.5143(5) 0.4335(2) 0.092(3) Uani 1 1 d G . .
H26 H 0.2789 0.4264 0.4488 0.110 Uiso 1 1 calc R . .
C27 C 0.3258(4) 0.1820(7) 0.3889(3) 0.069(2) Uani 1 1 d . . .
H27A H 0.3022 0.0953 0.3767 0.104 Uiso 1 1 calc R . .
H27B H 0.3109 0.2203 0.4230 0.104 Uiso 1 1 calc R . .
H27C H 0.3769 0.1680 0.4020 0.104 Uiso 1 1 calc R . .
C28 C 0.3064(3) 0.2799(6) 0.3337(3) 0.0419(15) Uani 1 1 d . . .
H28 H 0.2543 0.2935 0.3224 0.050 Uiso 1 1 calc R . .
C29 C 0.3240(3) 0.2193(6) 0.2756(3) 0.0411(14) Uani 1 1 d . . .
H29A H 0.2933 0.1403 0.2609 0.049 Uiso 1 1 calc R . .
H29B H 0.3733 0.1871 0.2880 0.049 Uiso 1 1 calc R . .
C30 C 0.2171(3) 0.3717(6) 0.1816(3) 0.0358(13) Uani 1 1 d . . .
C31 C 0.1665(3) 0.2797(6) 0.1912(3) 0.0436(15) Uani 1 1 d . . .
H31 H 0.1817 0.2007 0.2150 0.052 Uiso 1 1 calc R . .
C32 C 0.0945(3) 0.3038(8) 0.1664(3) 0.0546(18) Uani 1 1 d . . .
H32 H 0.0615 0.2420 0.1741 0.065 Uiso 1 1 calc R . .
C33 C 0.0707(3) 0.4184(8) 0.1302(3) 0.0568(19) Uani 1 1 d . . .
H33 H 0.0218 0.4327 0.1127 0.068 Uiso 1 1 calc R . .
C34 C 0.1193(3) 0.5122(7) 0.1198(3) 0.0526(18) Uani 1 1 d . . .
H34 H 0.1032 0.5897 0.0953 0.063 Uiso 1 1 calc R . .
C35 C 0.1920(3) 0.4911(6) 0.1460(3) 0.0454(16) Uani 1 1 d . . .
H35 H 0.2246 0.5561 0.1400 0.055 Uiso 1 1 calc R . .
C36 C 0.3328(3) 0.2341(6) 0.1505(3) 0.0389(14) Uani 1 1 d . . .
C37 C 0.2817(4) 0.1633(8) 0.1072(4) 0.078(3) Uani 1 1 d . . .
H37 H 0.2335 0.1756 0.1051 0.093 Uiso 1 1 calc R . .
C38 C 0.3008(4) 0.0712(11) 0.0654(4) 0.112(4) Uani 1 1 d . . .
H38 H 0.2660 0.0168 0.0384 0.135 Uiso 1 1 calc R . .
C39 C 0.3700(4) 0.0628(8) 0.0651(4) 0.079(2) Uani 1 1 d . . .
H39 H 0.3820 0.0092 0.0348 0.095 Uiso 1 1 calc R . .
C40 C 0.4218(4) 0.1307(8) 0.1078(4) 0.078(3) Uani 1 1 d . . .
H40 H 0.4695 0.1205 0.1083 0.094 Uiso 1 1 calc R . .
C41 C 0.4038(3) 0.2156(7) 0.1508(3) 0.062(2) Uani 1 1 d . . .
H41 H 0.4400 0.2614 0.1806 0.074 Uiso 1 1 calc R . .
C42 C 0.0824(3) 0.1009(6) 0.8243(3) 0.0353(13) Uani 1 1 d . . .
C43 C 0.1214(3) 0.0847(6) 0.8885(3) 0.0379(14) Uani 1 1 d . . .
H43 H 0.1623 0.0297 0.8992 0.046 Uiso 1 1 calc R . .
C44 C 0.0997(3) 0.1492(6) 0.9353(3) 0.0430(15) Uani 1 1 d . . .
H44 H 0.1263 0.1377 0.9771 0.052 Uiso 1 1 calc R . .
C45 C 0.0376(3) 0.2323(6) 0.9207(3) 0.0395(15) Uani 1 1 d . . .
C46 C 0.0137(4) 0.2942(7) 0.9700(3) 0.063(2) Uani 1 1 d . . .
H46 H 0.0387 0.2791 1.0119 0.075 Uiso 1 1 calc R . .
C47 C -0.0464(4) 0.3759(7) 0.9548(4) 0.067(2) Uani 1 1 d . . .
H47 H -0.0611 0.4186 0.9866 0.080 Uiso 1 1 calc R . .
C48 C -0.0855(4) 0.3957(7) 0.8928(4) 0.063(2) Uani 1 1 d . . .
H48 H -0.1271 0.4484 0.8836 0.076 Uiso 1 1 calc R . .
C49 C -0.0639(3) 0.3389(7) 0.8445(3) 0.0563(19) Uani 1 1 d . . .
H49 H -0.0897 0.3573 0.8031 0.068 Uiso 1 1 calc R . .
C50 C -0.0022(3) 0.2521(6) 0.8571(3) 0.0413(14) Uani 1 1 d . . .
C51 C 0.0218(3) 0.1857(6) 0.8097(3) 0.0354(13) Uani 1 1 d . . .
C52 C -0.0193(3) 0.1979(6) 0.7409(3) 0.0434(15) Uani 1 1 d . . .
H52 H -0.0461 0.2848 0.7339 0.052 Uiso 1 1 calc R . .
C53 C -0.0714(3) 0.0787(7) 0.7214(3) 0.0552(19) Uani 1 1 d . . .
H53A H -0.0450 -0.0050 0.7213 0.083 Uiso 1 1 calc R . .
H53B H -0.1025 0.0954 0.6799 0.083 Uiso 1 1 calc R . .
H53C H -0.0995 0.0703 0.7504 0.083 Uiso 1 1 calc R . .
C54 C 0.0013(3) 0.1948(7) 0.6363(3) 0.0564(18) Uani 1 1 d . . .
H54A H -0.0321 0.2698 0.6245 0.085 Uiso 1 1 calc R . .
H54B H -0.0238 0.1090 0.6259 0.085 Uiso 1 1 calc R . .
H54C H 0.0370 0.2022 0.6141 0.085 Uiso 1 1 calc R . .
C55 C 0.0759(3) 0.3333(6) 0.7174(3) 0.0531(17) Uani 1 1 d . . .
H55A H 0.1134 0.3335 0.6969 0.080 Uiso 1 1 calc R . .
H55B H 0.0966 0.3445 0.7618 0.080 Uiso 1 1 calc R . .
H55C H 0.0433 0.4077 0.7014 0.080 Uiso 1 1 calc R . .
C56 C 0.0583(3) -0.0825(6) 0.5780(3) 0.0429(15) Uani 1 1 d . . .
C57 C 0.0015(3) -0.1557(7) 0.5885(3) 0.0543(17) Uani 1 1 d . . .
H57 H 0.0054 -0.1945 0.6277 0.065 Uiso 1 1 calc R . .
C58 C -0.0619(4) -0.1704(7) 0.5396(3) 0.0605(19) Uani 1 1 d . . .
H58 H -0.1005 -0.2190 0.5460 0.073 Uiso 1 1 calc R . .
C59 C -0.0666(4) -0.1124(8) 0.4820(3) 0.063(2) Uani 1 1 d . . .
H59 H -0.1089 -0.1213 0.4496 0.076 Uiso 1 1 calc R . .
C60 C -0.0100(4) -0.0416(7) 0.4717(3) 0.0607(18) Uani 1 1 d . . .
H60 H -0.0135 -0.0053 0.4321 0.073 Uiso 1 1 calc R . .
C61 C 0.0532(3) -0.0238(6) 0.5206(3) 0.0478(15) Uani 1 1 d . . .
H61 H 0.0912 0.0269 0.5143 0.057 Uiso 1 1 calc R . .
C62 C 0.2063(3) 0.0628(6) 0.6209(3) 0.0448(15) Uani 1 1 d . . .
C63 C 0.2340(4) 0.0197(10) 0.5731(3) 0.089(3) Uani 1 1 d . . .
H63 H 0.2213 -0.0662 0.5547 0.107 Uiso 1 1 calc R . .
C64 C 0.2803(5) 0.1026(11) 0.5524(4) 0.101(3) Uani 1 1 d . . .
H64 H 0.2976 0.0738 0.5195 0.121 Uiso 1 1 calc R . .
C65 C 0.3008(4) 0.2286(10) 0.5807(4) 0.085(3) Uani 1 1 d . . .
H65 H 0.3322 0.2849 0.5670 0.102 Uiso 1 1 calc R . .
C66 C 0.2749(4) 0.2698(8) 0.6287(5) 0.082(3) Uani 1 1 d . . .
H66 H 0.2883 0.3551 0.6475 0.098 Uiso 1 1 calc R . .
C67 C 0.2288(3) 0.1860(7) 0.6497(3) 0.0564(18) Uani 1 1 d . . .
H67 H 0.2130 0.2137 0.6837 0.068 Uiso 1 1 calc R . .
C68 C 0.1723(4) -0.3326(7) 0.6204(3) 0.075(2) Uani 1 1 d . . .
H68A H 0.2010 -0.4132 0.6344 0.112 Uiso 1 1 calc R . .
H68B H 0.1840 -0.2938 0.5847 0.112 Uiso 1 1 calc R . .
H68C H 0.1224 -0.3574 0.6087 0.112 Uiso 1 1 calc R . .
C69 C 0.1871(3) -0.2276(6) 0.6730(3) 0.0419(15) Uani 1 1 d . . .
H69 H 0.2390 -0.2112 0.6863 0.050 Uiso 1 1 calc R . .
C70 C 0.1664(3) -0.2793(6) 0.7300(3) 0.0420(15) Uani 1 1 d . . .
H70A H 0.1960 -0.3582 0.7474 0.050 Uiso 1 1 calc R . .
H70B H 0.1168 -0.3096 0.7169 0.050 Uiso 1 1 calc R . .
C71 C 0.2725(3) -0.1147(6) 0.8179(3) 0.0354(13) Uani 1 1 d . . .
C72 C 0.3224(3) -0.2101(7) 0.8110(3) 0.0466(16) Uani 1 1 d . . .
H72 H 0.3068 -0.2931 0.7908 0.056 Uiso 1 1 calc R . .
C73 C 0.3960(3) -0.1842(8) 0.8339(3) 0.0598(19) Uani 1 1 d . . .
H73 H 0.4292 -0.2493 0.8294 0.072 Uiso 1 1 calc R . .
C74 C 0.4182(3) -0.0615(8) 0.8631(3) 0.064(2) Uani 1 1 d . . .
H74 H 0.4671 -0.0433 0.8779 0.077 Uiso 1 1 calc R . .
C75 C 0.3702(3) 0.0359(9) 0.8714(3) 0.0641(18) Uani 1 1 d . . .
H75 H 0.3861 0.1169 0.8932 0.077 Uiso 1 1 calc R . .
C76 C 0.2971(3) 0.0099(6) 0.8461(3) 0.0491(17) Uani 1 1 d . . .
H76 H 0.2642 0.0779 0.8482 0.059 Uiso 1 1 calc R . .
C77 C 0.1581(3) -0.2403(6) 0.8562(3) 0.0370(13) Uani 1 1 d . . .
C78 C 0.2071(3) -0.2451(7) 0.9149(3) 0.0516(17) Uani 1 1 d . . .
H78 H 0.2515 -0.2024 0.9217 0.062 Uiso 1 1 calc R . .
C79 C 0.1901(4) -0.3142(8) 0.9643(3) 0.068(2) Uani 1 1 d . . .
H79 H 0.2220 -0.3129 1.0045 0.082 Uiso 1 1 calc R . .
C80 C 0.1266(4) -0.3832(8) 0.9532(4) 0.070(2) Uani 1 1 d . . .
H80 H 0.1161 -0.4332 0.9852 0.084 Uiso 1 1 calc R . .
C81 C 0.0785(3) -0.3787(7) 0.8949(4) 0.062(2) Uani 1 1 d . . .
H81 H 0.0349 -0.4247 0.8878 0.074 Uiso 1 1 calc R . .
C82 C 0.0934(3) -0.3070(7) 0.8464(3) 0.0505(17) Uani 1 1 d . . .
H82 H 0.0597 -0.3038 0.8071 0.061 Uiso 1 1 calc R . .
C83 C 0.2205(4) 0.3932(10) 0.8751(4) 0.089(3) Uani 1 1 d . . .
H83A H 0.2075 0.4872 0.8819 0.107 Uiso 1 1 calc R . .
H83B H 0.1768 0.3395 0.8614 0.107 Uiso 1 1 calc R . .
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'
As As 0.0499 2.0058 '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
C1 Pd1 N1 80.4(2) . . ?
C1 Pd1 P1 96.96(17) . . ?
N1 Pd1 P1 177.34(14) . . ?
C1 Pd1 As1 177.15(16) . . ?
N1 Pd1 As1 99.54(13) . . ?
P1 Pd1 As1 83.12(4) . . ?
C42 Pd2 N2 80.5(2) . . ?
C42 Pd2 P2 97.40(16) . . ?
N2 Pd2 P2 175.41(13) . . ?
C42 Pd2 As2 179.52(15) . . ?
N2 Pd2 As2 99.27(12) . . ?
P2 Pd2 As2 82.76(4) . . ?
C21 As1 C15 105.0(2) . . ?
C21 As1 C28 102.9(2) . . ?
C15 As1 C28 104.3(2) . . ?
C21 As1 Pd1 121.92(13) . . ?
C15 As1 Pd1 113.87(17) . . ?
C28 As1 Pd1 107.07(17) . . ?
C62 As2 C56 105.9(2) . . ?
C62 As2 C69 105.1(3) . . ?
C56 As2 C69 104.7(3) . . ?
C62 As2 Pd2 118.05(18) . . ?
C56 As2 Pd2 115.47(17) . . ?
C69 As2 Pd2 106.39(17) . . ?
C13 N1 C14 109.0(5) . . ?
C13 N1 C11 109.6(5) . . ?
C14 N1 C11 107.7(5) . . ?
C13 N1 Pd1 117.4(4) . . ?
C14 N1 Pd1 109.4(4) . . ?
C11 N1 Pd1 103.4(3) . . ?
C54 N2 C55 106.6(5) . . ?
C54 N2 C52 110.4(5) . . ?
C55 N2 C52 108.8(4) . . ?
C54 N2 Pd2 117.6(3) . . ?
C55 N2 Pd2 109.2(3) . . ?
C52 N2 Pd2 103.9(3) . . ?
C30 P1 C36 104.0(3) . . ?
C30 P1 C29 105.8(3) . . ?
C36 P1 C29 102.0(3) . . ?
C30 P1 Pd1 111.77(19) . . ?
C36 P1 Pd1 122.62(19) . . ?
C29 P1 Pd1 109.2(2) . . ?
C71 P2 C77 104.1(3) . . ?
C71 P2 C70 104.9(3) . . ?
C77 P2 C70 103.6(3) . . ?
C71 P2 Pd2 115.18(19) . . ?
C77 P2 Pd2 120.60(18) . . ?
C70 P2 Pd2 106.92(19) . . ?
O4 Cl1 O1 112.7(4) . . ?
O4 Cl1 O2 109.2(5) . . ?
O1 Cl1 O2 107.7(4) . . ?
O4 Cl1 O3 109.1(4) . . ?
O1 Cl1 O3 109.0(4) . . ?
O2 Cl1 O3 109.1(4) . . ?
O8 Cl2 O7 108.3(7) . . ?
O8 Cl2 O5 111.9(6) . . ?
O7 Cl2 O5 105.8(6) . . ?
O8 Cl2 O6 112.2(4) . . ?
O7 Cl2 O6 110.4(5) . . ?
O5 Cl2 O6 108.1(4) . . ?
C10 C1 C2 118.4(5) . . ?
C10 C1 Pd1 112.2(4) . . ?
C2 C1 Pd1 129.3(4) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 120.9(6) . . ?
C3 C4 C5 121.9(6) . . ?
C3 C4 C9 119.5(5) . . ?
C5 C4 C9 118.6(6) . . ?
C6 C5 C4 121.7(6) . . ?
C5 C6 C7 120.0(6) . . ?
C8 C7 C6 120.1(6) . . ?
C7 C8 C9 121.4(6) . . ?
C4 C9 C8 118.2(5) . . ?
C4 C9 C10 118.1(5) . . ?
C8 C9 C10 123.7(6) . . ?
C1 C10 C9 121.9(5) . . ?
C1 C10 C11 116.9(5) . . ?
C9 C10 C11 121.1(5) . . ?
C10 C11 N1 106.1(5) . . ?
C10 C11 C12 111.4(5) . . ?
N1 C11 C12 112.2(5) . . ?
C16 C15 C20 119.7(6) . . ?
C16 C15 As1 117.0(5) . . ?
C20 C15 As1 123.3(5) . . ?
C15 C16 C17 120.5(7) . . ?
C18 C17 C16 118.4(7) . . ?
C19 C18 C17 121.5(7) . . ?
C18 C19 C20 120.4(7) . . ?
C19 C20 C15 119.5(7) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 As1 118.2(3) . . ?
C26 C21 As1 121.7(3) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C27 C28 C29 112.0(5) . . ?
C27 C28 As1 116.6(5) . . ?
C29 C28 As1 106.4(4) . . ?
C28 C29 P1 114.0(4) . . ?
C31 C30 C35 117.8(5) . . ?
C31 C30 P1 122.5(5) . . ?
C35 C30 P1 119.6(4) . . ?
C32 C31 C30 121.0(6) . . ?
C31 C32 C33 120.7(6) . . ?
C32 C33 C34 120.0(6) . . ?
C33 C34 C35 120.0(6) . . ?
C34 C35 C30 120.5(6) . . ?
C37 C36 C41 117.7(6) . . ?
C37 C36 P1 122.8(4) . . ?
C41 C36 P1 119.4(5) . . ?
C36 C37 C38 120.6(6) . . ?
C39 C38 C37 119.3(8) . . ?
C40 C39 C38 121.0(7) . . ?
C39 C40 C41 119.7(7) . . ?
C40 C41 C36 121.3(7) . . ?
C51 C42 C43 118.2(5) . . ?
C51 C42 Pd2 112.8(4) . . ?
C43 C42 Pd2 128.6(4) . . ?
C44 C43 C42 121.1(5) . . ?
C43 C44 C45 120.8(5) . . ?
C44 C45 C50 119.7(5) . . ?
C44 C45 C46 120.3(6) . . ?
C50 C45 C46 120.0(6) . . ?
C47 C46 C45 119.4(7) . . ?
C46 C47 C48 120.9(6) . . ?
C49 C48 C47 121.2(7) . . ?
C48 C49 C50 120.7(7) . . ?
C45 C50 C51 118.4(5) . . ?
C45 C50 C49 117.8(5) . . ?
C51 C50 C49 123.8(6) . . ?
C42 C51 C50 121.9(5) . . ?
C42 C51 C52 116.6(5) . . ?
C50 C51 C52 121.5(5) . . ?
C51 C52 C53 110.3(5) . . ?
C51 C52 N2 106.4(4) . . ?
C53 C52 N2 112.3(5) . . ?
C61 C56 C57 121.2(6) . . ?
C61 C56 As2 121.7(5) . . ?
C57 C56 As2 116.6(5) . . ?
C56 C57 C58 119.2(7) . . ?
C59 C58 C57 119.4(7) . . ?
C60 C59 C58 121.1(7) . . ?
C59 C60 C61 120.0(7) . . ?
C56 C61 C60 119.0(6) . . ?
C67 C62 C63 118.8(6) . . ?
C67 C62 As2 118.2(5) . . ?
C63 C62 As2 123.0(5) . . ?
C64 C63 C62 120.7(8) . . ?
C63 C64 C65 119.9(8) . . ?
C66 C65 C64 119.5(8) . . ?
C65 C66 C67 120.6(8) . . ?
C62 C67 C66 120.5(7) . . ?
C68 C69 C70 112.5(5) . . ?
C68 C69 As2 115.9(4) . . ?
C70 C69 As2 106.4(4) . . ?
C69 C70 P2 112.6(4) . . ?
C72 C71 C76 118.2(5) . . ?
C72 C71 P2 122.2(5) . . ?
C76 C71 P2 119.7(4) . . ?
C71 C72 C73 121.1(6) . . ?
C74 C73 C72 118.9(6) . . ?
C73 C74 C75 121.8(6) . . ?
C74 C75 C76 118.2(7) . . ?
C71 C76 C75 121.6(6) . . ?
C82 C77 C78 119.2(5) . . ?
C82 C77 P2 119.2(5) . . ?
C78 C77 P2 121.6(4) . . ?
C77 C78 C79 120.2(6) . . ?
C80 C79 C78 119.7(7) . . ?
C79 C80 C81 119.8(7) . . ?
C80 C81 C82 121.1(6) . . ?
C77 C82 C81 119.9(6) . . ?
Cl3 C83 Cl4 111.4(4) . . ?
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 C1 2.051(5) . ?
Pd1 N1 2.144(5) . ?
Pd1 P1 2.2551(16) . ?
Pd1 As1 2.4845(7) . ?
Pd2 C42 2.048(5) . ?
Pd2 N2 2.161(4) . ?
Pd2 P2 2.2632(15) . ?
Pd2 As2 2.4745(7) . ?
As1 C21 1.936(3) . ?
As1 C15 1.948(6) . ?
As1 C28 1.983(6) . ?
As2 C62 1.933(6) . ?
As2 C56 1.952(6) . ?
As2 C69 1.982(6) . ?
N1 C13 1.495(8) . ?
N1 C14 1.516(8) . ?
N1 C11 1.517(7) . ?
N2 C54 1.481(7) . ?
N2 C55 1.486(7) . ?
N2 C52 1.519(6) . ?
P1 C30 1.809(5) . ?
P1 C36 1.821(6) . ?
P1 C29 1.824(5) . ?
P2 C71 1.807(6) . ?
P2 C77 1.828(5) . ?
P2 C70 1.831(6) . ?
Cl1 O4 1.387(5) . ?
Cl1 O1 1.405(5) . ?
Cl1 O2 1.408(6) . ?
Cl1 O3 1.412(5) . ?
Cl2 O8 1.336(7) . ?
Cl2 O7 1.355(8) . ?
Cl2 O5 1.403(7) . ?
Cl2 O6 1.422(6) . ?
Cl3 C83 1.761(8) . ?
Cl4 C83 1.776(7) . ?
C1 C10 1.383(7) . ?
C1 C2 1.406(7) . ?
C2 C3 1.388(7) . ?
C3 C4 1.395(8) . ?
C4 C5 1.417(7) . ?
C4 C9 1.419(8) . ?
C5 C6 1.359(9) . ?
C6 C7 1.401(9) . ?
C7 C8 1.369(8) . ?
C8 C9 1.420(8) . ?
C9 C10 1.432(7) . ?
C10 C11 1.514(8) . ?
C11 C12 1.525(9) . ?
C15 C16 1.385(8) . ?
C15 C20 1.385(8) . ?
C16 C17 1.392(9) . ?
C17 C18 1.372(10) . ?
C18 C19 1.365(10) . ?
C19 C20 1.376(9) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.511(8) . ?
C28 C29 1.541(8) . ?
C30 C31 1.390(7) . ?
C30 C35 1.409(7) . ?
C31 C32 1.369(8) . ?
C32 C33 1.373(9) . ?
C33 C34 1.377(9) . ?
C34 C35 1.381(7) . ?
C36 C37 1.357(8) . ?
C36 C41 1.389(7) . ?
C37 C38 1.411(9) . ?
C38 C39 1.350(9) . ?
C39 C40 1.342(10) . ?
C40 C41 1.378(9) . ?
C42 C51 1.398(7) . ?
C42 C43 1.420(7) . ?
C43 C44 1.377(7) . ?
C44 C45 1.411(8) . ?
C45 C50 1.417(8) . ?
C45 C46 1.436(8) . ?
C46 C47 1.372(9) . ?
C47 C48 1.384(10) . ?
C48 C49 1.371(8) . ?
C49 C50 1.427(8) . ?
C50 C51 1.418(7) . ?
C51 C52 1.514(8) . ?
C52 C53 1.516(8) . ?
C56 C61 1.372(7) . ?
C56 C57 1.387(8) . ?
C57 C58 1.398(9) . ?
C58 C59 1.376(9) . ?
C59 C60 1.370(9) . ?
C60 C61 1.399(8) . ?
C62 C67 1.367(8) . ?
C62 C63 1.384(8) . ?
C63 C64 1.379(10) . ?
C64 C65 1.381(11) . ?
C65 C66 1.361(10) . ?
C66 C67 1.386(9) . ?
C68 C69 1.514(8) . ?
C69 C70 1.517(7) . ?
C71 C72 1.380(7) . ?
C71 C76 1.383(8) . ?
C72 C73 1.397(8) . ?
C73 C74 1.366(10) . ?
C74 C75 1.376(9) . ?
C75 C76 1.393(8) . ?
C77 C82 1.376(8) . ?
C77 C78 1.378(8) . ?
C78 C79 1.403(8) . ?
C79 C80 1.363(9) . ?
C80 C81 1.364(9) . ?
C81 C82 1.379(8) . ?
