#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060249.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_4060249
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342309
_journal_year                    2004
_chemical_formula_moiety         'C34 H28 N2 O6 P2 Pd'
_chemical_formula_sum            'C34 H28 N2 O6 P2 Pd'
_chemical_formula_weight         728.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3946(3)
_cell_length_b                   34.3472(9)
_cell_length_c                   19.4549(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     6146.7(3)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.25 degree 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12541
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan with SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0239P)²+6.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                11011
_reflns_number_total             12541
_reflns_threshold_expression     >2sigma(I)
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060249
loop_
_symmetry_equiv_pos_as_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'
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 0.89075(2) 0.827564(5) 0.760493(9) 0.02361(5) Uani 1 1 d . . .
Pd2 Pd 0.96563(2) 1.017764(5) 0.249265(9) 0.02297(5) Uani 1 1 d . . .
P1 P 1.02969(6) 0.786163(18) 0.83389(3) 0.02281(13) Uani 1 1 d . . .
P2 P 0.89183(7) 0.786973(19) 0.67005(3) 0.02542(13) Uani 1 1 d . . .
P1A P 1.09297(7) 0.977808(18) 0.32973(3) 0.02354(13) Uani 1 1 d . . .
P2A P 0.95195(7) 0.972463(18) 0.16457(3) 0.02439(13) Uani 1 1 d . . .
O1 O 1.17869(18) 0.79960(5) 0.86358(9) 0.0303(4) Uani 1 1 d . . .
O2 O 1.02800(18) 0.74194(5) 0.80621(8) 0.0251(4) Uani 1 1 d . . .
O3 O 0.94718(18) 0.78194(5) 0.89972(8) 0.0272(4) Uani 1 1 d . . .
O4 O 0.8459(2) 0.80547(5) 0.60019(9) 0.0342(4) Uani 1 1 d . . .
O5 O 1.04426(18) 0.76403(5) 0.67428(9) 0.0294(4) Uani 1 1 d . . .
O6 O 0.79311(18) 0.74975(5) 0.67998(9) 0.0278(4) Uani 1 1 d . . .
O1A O 1.24466(18) 0.98977(5) 0.35756(9) 0.0309(4) Uani 1 1 d . . .
O2A O 1.08375(18) 0.93152(5) 0.31340(8) 0.0261(4) Uani 1 1 d . . .
O3A O 1.01057(18) 0.98082(5) 0.39613(8) 0.0266(4) Uani 1 1 d . . .
O4A O 0.8953(2) 0.98558(5) 0.09133(9) 0.0351(4) Uani 1 1 d . . .
O5A O 1.10578(18) 0.94994(5) 0.16949(9) 0.0272(4) Uani 1 1 d . . .
O6A O 0.85890(18) 0.93699(5) 0.18643(9) 0.0268(4) Uani 1 1 d . . .
N1 N 0.8951(2) 0.87105(6) 0.84145(11) 0.0274(4) Uani 1 1 d . . .
N2 N 0.7454(2) 0.87207(6) 0.70836(11) 0.0273(4) Uani 1 1 d . . .
N1A N 0.9813(2) 1.06370(6) 0.32555(11) 0.0274(4) Uani 1 1 d . . .
N2A N 0.8301(2) 1.06232(6) 0.19298(11) 0.0283(5) Uani 1 1 d . . .
C1 C 0.9751(3) 0.87021(8) 0.90707(14) 0.0348(6) Uani 1 1 d . . .
H1 H 1.0463 0.8504 0.9189 0.042 Uiso 1 1 calc R . .
C2 C 0.9588(3) 0.89675(8) 0.95825(15) 0.0388(7) Uani 1 1 d . . .
H2 H 1.0164 0.8948 1.0043 0.047 Uiso 1 1 calc R . .
C3 C 0.8586(3) 0.92598(8) 0.94168(15) 0.0426(7) Uani 1 1 d . . .
H3 H 0.8442 0.9444 0.9761 0.051 Uiso 1 1 calc R . .
C4 C 0.7782(3) 0.92808(8) 0.87334(15) 0.0409(7) Uani 1 1 d . . .
H4 H 0.7093 0.9484 0.8603 0.049 Uiso 1 1 calc R . .
C5 C 0.7988(3) 0.90053(7) 0.82437(14) 0.0297(5) Uani 1 1 d . . .
C6 C 0.7189(3) 0.90166(7) 0.75011(14) 0.0305(6) Uani 1 1 d . . .
C7 C 0.6259(3) 0.93190(8) 0.72408(16) 0.0434(7) Uani 1 1 d . . .
H7 H 0.6096 0.9524 0.7543 0.052 Uiso 1 1 calc R . .
C8 C 0.5569(4) 0.93226(9) 0.65441(17) 0.0488(8) Uani 1 1 d . . .
H8 H 0.4933 0.9529 0.6360 0.059 Uiso 1 1 calc R . .
C9 C 0.5823(3) 0.90201(9) 0.61228(16) 0.0428(7) Uani 1 1 d . . .
H9 H 0.5357 0.9014 0.5641 0.051 Uiso 1 1 calc R . .
C10 C 0.6764(3) 0.87248(8) 0.64065(14) 0.0346(6) Uani 1 1 d . . .
H10 H 0.6928 0.8516 0.6111 0.041 Uiso 1 1 calc R . .
C11 C 1.1311(2) 0.71410(7) 0.83507(12) 0.0235(5) Uani 1 1 d . . .
C12 C 1.1859(3) 0.69099(8) 0.78822(13) 0.0300(5) Uani 1 1 d . . .
H12 H 1.1571 0.6952 0.7391 0.036 Uiso 1 1 calc R . .
C13 C 1.2833(3) 0.66173(8) 0.81410(15) 0.0402(7) Uani 1 1 d . . .
H13 H 1.3215 0.6456 0.7826 0.048 Uiso 1 1 calc R . .
C14 C 1.3255(3) 0.65586(9) 0.88605(15) 0.0415(7) Uani 1 1 d . . .
H14 H 1.3926 0.6358 0.9036 0.050 Uiso 1 1 calc R . .
C15 C 1.2698(3) 0.67922(8) 0.93211(14) 0.0336(6) Uani 1 1 d . . .
H15 H 1.2991 0.6752 0.9813 0.040 Uiso 1 1 calc R . .
C16 C 1.1716(3) 0.70842(7) 0.90698(12) 0.0270(5) Uani 1 1 d . . .
H16 H 1.1325 0.7244 0.9385 0.032 Uiso 1 1 calc R . .
C17 C 0.7980(3) 0.77416(8) 0.89029(13) 0.0315(6) Uani 1 1 d . . .
C18 C 0.7333(4) 0.74409(12) 0.85038(17) 0.0610(10) Uani 1 1 d . . .
H18 H 0.7878 0.7278 0.8259 0.073 Uiso 1 1 calc R . .
C19 C 0.5851(4) 0.73769(17) 0.8461(2) 0.0922(17) Uani 1 1 d . . .
H19 H 0.5380 0.7173 0.8172 0.111 Uiso 1 1 calc R . .
C20 C 0.5076(4) 0.75991(18) 0.8823(2) 0.0890(18) Uani 1 1 d . . .
H20 H 0.4070 0.7550 0.8793 0.107 Uiso 1 1 calc R . .
C21 C 0.5748(5) 0.78960(13) 0.9232(3) 0.0882(17) Uani 1 1 d . . .
H21 H 0.5208 0.8050 0.9495 0.106 Uiso 1 1 calc R . .
C22 C 0.7206(4) 0.79744(10) 0.9268(2) 0.0643(11) Uani 1 1 d . . .
H22 H 0.7664 0.8186 0.9542 0.077 Uiso 1 1 calc R . .
C23 C 1.1629(3) 0.77469(7) 0.64649(13) 0.0266(5) Uani 1 1 d . . .
C24 C 1.1526(3) 0.77778(7) 0.57461(14) 0.0317(6) Uani 1 1 d . . .
H24 H 1.0614 0.7752 0.5432 0.038 Uiso 1 1 calc R . .
C25 C 1.2788(4) 0.78466(8) 0.54949(16) 0.0420(7) Uani 1 1 d . . .
H25 H 1.2739 0.7868 0.5004 0.050 Uiso 1 1 calc R . .
C26 C 1.4108(4) 0.78845(9) 0.59533(18) 0.0489(8) Uani 1 1 d . . .
H26 H 1.4964 0.7931 0.5776 0.059 Uiso 1 1 calc R . .
C27 C 1.4194(3) 0.78556(9) 0.66681(17) 0.0452(7) Uani 1 1 d . . .
H27 H 1.5107 0.7881 0.6981 0.054 Uiso 1 1 calc R . .
C28 C 1.2950(3) 0.77891(8) 0.69286(14) 0.0333(6) Uani 1 1 d . . .
H28 H 1.3001 0.7773 0.7420 0.040 Uiso 1 1 calc R . .
C29 C 0.7967(3) 0.71526(7) 0.64132(13) 0.0277(5) Uani 1 1 d . . .
C30 C 0.7701(3) 0.71536(8) 0.56891(14) 0.0357(6) Uani 1 1 d . . .
H30 H 0.7513 0.7391 0.5437 0.043 Uiso 1 1 calc R . .
C31 C 0.7713(3) 0.68044(9) 0.53353(14) 0.0401(7) Uani 1 1 d . . .
H31 H 0.7551 0.6802 0.4837 0.048 Uiso 1 1 calc R . .
C32 C 0.7960(3) 0.64574(9) 0.57041(15) 0.0413(7) Uani 1 1 d . . .
H32 H 0.7937 0.6217 0.5459 0.050 Uiso 1 1 calc R . .
C33 C 0.8239(3) 0.64617(8) 0.64301(15) 0.0400(7) Uani 1 1 d . . .
H33 H 0.8431 0.6225 0.6684 0.048 Uiso 1 1 calc R . .
C34 C 0.8240(3) 0.68111(8) 0.67902(14) 0.0335(6) Uani 1 1 d . . .
H34 H 0.8426 0.6815 0.7289 0.040 Uiso 1 1 calc R . .
C1A C 1.0703(3) 1.06506(7) 0.38896(14) 0.0318(6) Uani 1 1 d . . .
H1A H 1.1409 1.0451 0.4013 0.038 Uiso 1 1 calc R . .
C2A C 1.0635(3) 1.09433(8) 0.43713(15) 0.0353(6) Uani 1 1 d . . .
H2A H 1.1276 1.0942 0.4817 0.042 Uiso 1 1 calc R . .
C3A C 0.9630(3) 1.12348(8) 0.41955(15) 0.0375(6) Uani 1 1 d . . .
H3A H 0.9554 1.1437 0.4519 0.045 Uiso 1 1 calc R . .
C4A C 0.8729(3) 1.12289(8) 0.35384(16) 0.0375(6) Uani 1 1 d . . .
H4A H 0.8028 1.1429 0.3406 0.045 Uiso 1 1 calc R . .
C5A C 0.8848(3) 1.09302(7) 0.30709(14) 0.0304(6) Uani 1 1 d . . .
C6A C 0.7990(3) 1.09180(7) 0.23406(14) 0.0319(6) Uani 1 1 d . . .
C7A C 0.6960(4) 1.11985(9) 0.20808(17) 0.0473(8) Uani 1 1 d . . .
H7A H 0.6760 1.1404 0.2374 0.057 Uiso 1 1 calc R . .
C8A C 0.6225(4) 1.11751(9) 0.13884(18) 0.0561(9) Uani 1 1 d . . .
H8A H 0.5503 1.1362 0.1204 0.067 Uiso 1 1 calc R . .
C9A C 0.6550(4) 1.08797(9) 0.09707(16) 0.0467(8) Uani 1 1 d . . .
H9A H 0.6062 1.0860 0.0494 0.056 Uiso 1 1 calc R . .
C10A C 0.7598(3) 1.06116(8) 0.12575(14) 0.0356(6) Uani 1 1 d . . .
H10A H 0.7833 1.0410 0.0965 0.043 Uiso 1 1 calc R . .
C11A C 1.1852(3) 0.90704(7) 0.35565(12) 0.0247(5) Uani 1 1 d . . .
C12A C 1.2855(3) 0.88822(7) 0.32448(14) 0.0310(6) Uani 1 1 d . . .
H12A H 1.2855 0.8921 0.2761 0.037 Uiso 1 1 calc R . .
C13A C 1.3862(3) 0.86366(8) 0.36463(14) 0.0342(6) Uani 1 1 d . . .
H13A H 1.4560 0.8508 0.3436 0.041 Uiso 1 1 calc R . .
C14A C 1.3865(3) 0.85770(8) 0.43440(15) 0.0362(6) Uani 1 1 d . . .
H14A H 1.4556 0.8407 0.4615 0.043 Uiso 1 1 calc R . .
C15A C 1.2851(3) 0.87667(8) 0.46497(14) 0.0372(6) Uani 1 1 d . . .
H15A H 1.2853 0.8726 0.5133 0.045 Uiso 1 1 calc R . .
C16A C 1.1841(3) 0.90140(8) 0.42638(13) 0.0307(6) Uani 1 1 d . . .
H16A H 1.1148 0.9144 0.4477 0.037 Uiso 1 1 calc R . .
C17A C 0.8642(3) 0.97418(7) 0.39556(13) 0.0268(5) Uani 1 1 d . . .
C18A C 0.7792(3) 0.94877(8) 0.34988(14) 0.0331(6) Uani 1 1 d . . .
H18A H 0.8172 0.9361 0.3141 0.040 Uiso 1 1 calc R . .
C19A C 0.6373(3) 0.94197(9) 0.35698(15) 0.0412(7) Uani 1 1 d . . .
H19A H 0.5779 0.9246 0.3256 0.049 Uiso 1 1 calc R . .
C20A C 0.5810(3) 0.96014(10) 0.40893(16) 0.0445(7) Uani 1 1 d . . .
H20A H 0.4839 0.9551 0.4135 0.053 Uiso 1 1 calc R . .
C21A C 0.6671(3) 0.98573(9) 0.45437(16) 0.0441(7) Uani 1 1 d . . .
H21A H 0.6293 0.9982 0.4904 0.053 Uiso 1 1 calc R . .
C22A C 0.8085(3) 0.99308(8) 0.44735(14) 0.0361(6) Uani 1 1 d . . .
H22A H 0.8671 1.0110 0.4779 0.043 Uiso 1 1 calc R . .
C23A C 1.2272(3) 0.96444(7) 0.14723(13) 0.0261(5) Uani 1 1 d . . .
C24A C 1.3547(3) 0.96760(7) 0.19753(13) 0.0288(5) Uani 1 1 d . . .
H24A H 1.3546 0.9627 0.2456 0.035 Uiso 1 1 calc R . .
C25A C 1.4824(3) 0.97792(8) 0.17675(15) 0.0362(6) Uani 1 1 d . . .
H25A H 1.5707 0.9796 0.2106 0.043 Uiso 1 1 calc R . .
C26A C 1.4814(3) 0.98586(8) 0.10667(16) 0.0405(7) Uani 1 1 d . . .
H26A H 1.5690 0.9927 0.0924 0.049 Uiso 1 1 calc R . .
C27A C 1.3522(3) 0.98377(8) 0.05761(15) 0.0399(7) Uani 1 1 d . . .
H27A H 1.3512 0.9899 0.0099 0.048 Uiso 1 1 calc R . .
C28A C 1.2240(3) 0.97275(8) 0.07735(13) 0.0314(6) Uani 1 1 d . . .
H28A H 1.1357 0.9710 0.0435 0.038 Uiso 1 1 calc R . .
C29A C 0.8417(3) 0.90000(7) 0.15476(13) 0.0272(5) Uani 1 1 d . . .
C30A C 0.7059(3) 0.88943(10) 0.1204(2) 0.0583(10) Uani 1 1 d . . .
H30A H 0.6281 0.9076 0.1136 0.070 Uiso 1 1 calc R . .
C31A C 0.6836(4) 0.85158(11) 0.0954(3) 0.0848(15) Uani 1 1 d . . .
H31A H 0.5895 0.8438 0.0713 0.102 Uiso 1 1 calc R . .
C32A C 0.7954(4) 0.82529(9) 0.1050(2) 0.0593(10) Uani 1 1 d . . .
H32A H 0.7789 0.7994 0.0879 0.071 Uiso 1 1 calc R . .
C33A C 0.9296(3) 0.83637(8) 0.13912(18) 0.0456(7) Uani 1 1 d . . .
H33A H 1.0077 0.8183 0.1450 0.055 Uiso 1 1 calc R . .
C34A C 0.9539(3) 0.87368(8) 0.16538(15) 0.0374(6) Uani 1 1 d . . .
H34A H 1.0475 0.8810 0.1906 0.045 Uiso 1 1 calc R . .
