# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ljh150068_fa
_database_code_depnum_ccdc_archive 'CCDC 1416469'
_audit_update_record             
;
2015-08-02 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 O3 P'
_chemical_formula_sum            'C33 H25 O3 P'
_chemical_formula_weight         500.50
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H25 O3 P1'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.57860(7)
_cell_length_b                   16.52575(9)
_cell_length_c                   14.80544(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.7963(6)
_cell_angle_gamma                90
_cell_volume                     2575.04(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35462
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7940
_cell_measurement_theta_min      2.9820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   84.0000 -159.1169 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   82.0000  -17.4601 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -99.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905  125.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   77.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -119.6867 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000 -119.6867 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   20.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000 -163.2920 52

#__ type_ start__ end____ width___ exp.time_
 12 omega  108.00  133.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   84.4926 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000   12.2847 30

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000 -163.2920 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   84.4926 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   93.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   78.0000   39.6355 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -102.0116 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   28.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   79.0000  -40.8772 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   28.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   78.0000   39.6355 25

#__ type_ start__ end____ width___ exp.time_
 20 omega  109.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   78.0000  108.8742 30

#__ type_ start__ end____ width___ exp.time_
 21 omega   28.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   78.0000  108.8742 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -102.0116 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   32.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   79.0000  145.5481 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   33.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000 -144.2922 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   32.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000  -72.6295 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   93.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   79.0000  145.5481 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   33.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000   77.9365 33

#__ type_ start__ end____ width___ exp.time_
 28 omega   33.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000   -9.2834 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   36.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   79.0000  -41.5012 48

#__ type_ start__ end____ width___ exp.time_
 30 omega   37.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000 -171.8373 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   53.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   58.0000   32.4916 25

#__ type_ start__ end____ width___ exp.time_
 32 omega  129.00  171.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 33 omega   74.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 34 omega   60.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 35 omega   86.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
 36 omega   20.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 37 omega   60.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 38 omega  104.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 39 omega   61.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 40 omega   72.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   82.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  105.7499 50

#__ type_ start__ end____ width___ exp.time_
 42 omega   60.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   60.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
 44 omega   24.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  105.7499 45

#__ type_ start__ end____ width___ exp.time_
 45 omega  104.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   60.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 47 omega   58.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -98.6286 59

#__ type_ start__ end____ width___ exp.time_
 48 omega   98.00  171.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 49 omega  130.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 50 omega   60.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   14.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -98.6286 31

#__ type_ start__ end____ width___ exp.time_
 52 omega   60.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 53 omega   16.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 54 omega   87.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega  125.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   47.00  133.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000    3.8576 86

#__ type_ start__ end____ width___ exp.time_
 57 omega   35.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 58 omega   29.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 59 omega   60.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 60 omega  100.00  170.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 61 omega   98.00  130.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -37.0657 32

#__ type_ start__ end____ width___ exp.time_
 62 omega   27.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 63 omega   60.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 64 omega  131.00  168.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 65 omega    9.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -37.0657 68

#__ type_ start__ end____ width___ exp.time_
 66 omega   60.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 67 omega  113.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 68 omega   21.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 69 omega   66.00  156.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   56.0000  169.8886 90

#__ type_ start__ end____ width___ exp.time_
 70 omega   73.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 71 omega   60.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
 72 omega   29.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -156.0000  101.0000 46

#__ type_ start__ end____ width___ exp.time_
 73 omega   -1.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000   82.0000  -17.4601 26

#__ type_ start__ end____ width___ exp.time_
 74 omega  -99.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905  125.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 75 omega   16.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -58.9287 114

#__ type_ start__ end____ width___ exp.time_
 76 omega   29.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   76.0000   19.5624 111

#__ type_ start__ end____ width___ exp.time_
 77 omega   32.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000   -9.2834 113

#__ type_ start__ end____ width___ exp.time_
 78 omega   32.00  146.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   79.0000  124.5195 114

#__ type_ start__ end____ width___ exp.time_
 79 omega   32.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  167.3421 113

#__ type_ start__ end____ width___ exp.time_
 80 omega   32.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000 -144.2922 113

#__ type_ start__ end____ width___ exp.time_
 81 omega   32.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000   77.9365 113

#__ type_ start__ end____ width___ exp.time_
 82 omega   32.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000  -72.6295 113
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0719855000
_diffrn_orient_matrix_UB_12      0.0450577000
_diffrn_orient_matrix_UB_13      -0.0701608000
_diffrn_orient_matrix_UB_21      0.0569372000
_diffrn_orient_matrix_UB_22      -0.0807377000
_diffrn_orient_matrix_UB_23      -0.0285550000
_diffrn_orient_matrix_UB_31      -0.1140359000
_diffrn_orient_matrix_UB_32      -0.0118779000
_diffrn_orient_matrix_UB_33      -0.0721177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                8606
_reflns_number_total             9138
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 3917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         9138
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.2858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
One phenyl group has been disordered over two 
positions. The occupancies of the disordered parts 
were allowed to refine with isotropic atom 
treatment. Upon convergence, the occupancies 
were fixed before anisotropy was introduced to the 
model. Restraints were used as appropriate.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C12B \\sim O1-C12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C12B)
Uanis(C11A) = Uanis(C11B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
4. Same fragment restrains
{C11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.02
as
{C11B, C12B, C13B, C14B, C15B, C16B}
5. Others
 Fixed Sof: C11A(0.57603) H11A(0.57603) C12A(0.57603) C13A(0.57603)
 H13A(0.57603) C14A(0.57603) H14A(0.57603) C15A(0.57603) H15A(0.57603)
 C16A(0.57603) H16A(0.57603) C11B(0.42397) H11B(0.42397) C12B(0.42397)
 C13B(0.42397) H13B(0.42397) C14B(0.42397) H14B(0.42397) C15B(0.42397)
 H15B(0.42397) C16B(0.42397) H16B(0.42397)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C8(H8), C8'(H8'), C11'(H11'), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C20(H20), C20'(H20'), C21(H21), C21'(H21'), C22(H22),
 C22'(H22'), C23(H23), C23'(H23'), C24(H24), C24'(H24'), C25(H25), C25'(H25'),
 C28(H28), C28'(H28'), C30(H30), C30'(H30'), C31(H31), C31'(H31'), C32(H32),
 C32'(H32'), C33(H33), C33'(H33'), C11A(H11A), C13A(H13A), C14A(H14A),
 C15A(H15A), C16A(H16A), C11B(H11B), C13B(H13B), C14B(H14B), C15B(H15B),
 C16B(H16B)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
P1 P 0.70223(6) 0.40299(4) 0.53913(4) 0.02821(14) Uani 1 1 d . . . . .
P2 P 0.60172(5) 0.66951(3) 0.03692(4) 0.02486(13) Uani 1 1 d . . . . .
O1 O 0.77676(17) 0.48905(10) 0.56373(11) 0.0330(4) Uani 1 1 d D . . . .
O2 O 0.79068(17) 0.36935(10) 0.45994(12) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.39241(18) 0.26530(10) 0.46592(11) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.61299(16) 0.64954(9) -0.07090(11) 0.0315(4) Uani 1 1 d . . . . .
O5 O 0.72469(16) 0.61582(10) 0.08276(12) 0.0310(4) Uani 1 1 d . . . . .
O6 O 0.34242(17) 0.70786(10) 0.19257(10) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.4507(2) 0.42695(13) 0.47771(15) 0.0255(5) Uani 1 1 d . . . . .
C1' C 0.4238(2) 0.37907(13) 0.55932(15) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.5738(2) 0.44540(14) 0.46278(16) 0.0292(5) Uani 1 1 d . . . . .
C2' C 0.3939(2) 0.29797(14) 0.55202(16) 0.0280(5) Uani 1 1 d . . . . .
C3 C 0.5989(3) 0.49267(15) 0.38595(17) 0.0353(6) Uani 1 1 d . . . . .
H3 H 0.6842 0.5048 0.3760 0.042 Uiso 1 1 calc R . . . .
C3' C 0.3684(2) 0.25228(15) 0.62846(18) 0.0322(5) Uani 1 1 d . . . . .
H3' H 0.3475 0.1965 0.6222 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5025(3) 0.52032(16) 0.32720(17) 0.0382(6) Uani 1 1 d . . . . .
H4 H 0.5210 0.5521 0.2767 0.046 Uiso 1 1 calc R . . . .
C4' C 0.3738(2) 0.28858(16) 0.71138(17) 0.0335(6) Uani 1 1 d . . . . .
H4' H 0.3562 0.2574 0.7625 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2716(3) 0.52949(16) 0.27809(17) 0.0413(7) Uani 1 1 d . . . . .
H5 H 0.2885 0.5603 0.2265 0.050 Uiso 1 1 calc R . . . .
C5' C 0.4120(2) 0.40912(18) 0.80967(16) 0.0372(6) Uani 1 1 d . . . . .
H5' H 0.3964 0.3785 0.8617 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1497(3) 0.51185(17) 0.29162(19) 0.0448(7) Uani 1 1 d . . . . .
H6 H 0.0823 0.5297 0.2490 0.054 Uiso 1 1 calc R . . . .
C6' C 0.4412(3) 0.48886(19) 0.81873(17) 0.0434(7) Uani 1 1 d . . . . .
H6' H 0.4459 0.5136 0.8769 0.052 Uiso 1 1 calc R . . . .
C7 C 0.1222(3) 0.46732(17) 0.36824(19) 0.0426(6) Uani 1 1 d . . . . .
H7 H 0.0363 0.4566 0.3779 0.051 Uiso 1 1 calc R . . . .
C7' C 0.4646(3) 0.53507(17) 0.74242(18) 0.0396(6) Uani 1 1 d . . . . .
H7' H 0.4848 0.5909 0.7495 0.048 Uiso 1 1 calc R . . . .
C8 C 0.2183(3) 0.43948(15) 0.42866(17) 0.0334(6) Uani 1 1 d . . . . .
H8 H 0.1987 0.4088 0.4797 0.040 Uiso 1 1 calc R . . . .
C8' C 0.4586(2) 0.50053(15) 0.65827(16) 0.0312(5) Uani 1 1 d . . . . .
H8' H 0.4743 0.5326 0.6074 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3472(2) 0.45575(14) 0.41628(15) 0.0283(5) Uani 1 1 d . . . . .
C9' C 0.4290(2) 0.41710(14) 0.64598(15) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.3737(3) 0.50260(14) 0.33972(16) 0.0332(6) Uani 1 1 d . . . . .
C10' C 0.4045(2) 0.37077(15) 0.72337(16) 0.0283(5) Uani 1 1 d . . . . .
C11' C 0.9418(3) 0.26834(17) 0.43576(18) 0.0391(6) Uani 1 1 d . . . . .
H11' H 0.9992 0.3096 0.4218 0.047 Uiso 1 1 calc R . . . .
C12' C 0.8233(2) 0.28786(15) 0.46004(16) 0.0307(5) Uani 1 1 d . . . . .
C13' C 0.7391(3) 0.22857(16) 0.48016(18) 0.0391(6) Uani 1 1 d . . . . .
H13' H 0.6565 0.2425 0.4949 0.047 Uiso 1 1 calc R . . . .
C14' C 0.7765(4) 0.14811(17) 0.4786(2) 0.0554(9) Uani 1 1 d . . . . .
H14' H 0.7205 0.1068 0.4945 0.066 Uiso 1 1 calc R . . . .
C15' C 0.8943(4) 0.1281(2) 0.4540(2) 0.0606(9) Uani 1 1 d . . . . .
H15' H 0.9190 0.0729 0.4522 0.073 Uiso 1 1 calc R . . . .
C16' C 0.9762(3) 0.1874(2) 0.4319(2) 0.0527(8) Uani 1 1 d . . . . .
H16' H 1.0569 0.1732 0.4140 0.063 Uiso 1 1 calc R . . . .
C17 C 0.3694(3) 0.18073(16) 0.4558(2) 0.0501(8) Uani 1 1 d . . . . .
H17A H 0.3707 0.1656 0.3919 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.2861 0.1677 0.4756 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.4355 0.1507 0.4930 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.3529(2) 0.61843(14) 0.03993(14) 0.0220(5) Uani 1 1 d . . . . .
C18' C 0.3183(2) 0.70615(14) 0.03426(15) 0.0236(5) Uani 1 1 d . . . . .
C19 C 0.4781(2) 0.59350(13) 0.04694(14) 0.0240(5) Uani 1 1 d . . . . .
C19' C 0.3134(2) 0.74988(14) 0.11316(15) 0.0257(5) Uani 1 1 d . . . . .
C20 C 0.5103(2) 0.51076(14) 0.05737(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.5971 0.4951 0.0648 0.032 Uiso 1 1 calc R . . . .
C20' C 0.2825(2) 0.83314(14) 0.11105(17) 0.0302(5) Uani 1 1 d . . . . .
H20' H 0.2797 0.8623 0.1661 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4181(2) 0.45320(14) 0.05691(16) 0.0285(5) Uani 1 1 d . . . . .
H21 H 0.4413 0.3978 0.0634 0.034 Uiso 1 1 calc R . . . .
C21' C 0.2569(2) 0.87133(15) 0.02952(17) 0.0306(5) Uani 1 1 d . . . . .
H21' H 0.2379 0.9275 0.0285 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1906(2) 0.41659(15) 0.04555(17) 0.0328(6) Uani 1 1 d . . . . .
H22 H 0.2123 0.3608 0.0486 0.039 Uiso 1 1 calc R . . . .
C22' C 0.2283(2) 0.86748(16) -0.13880(18) 0.0356(6) Uani 1 1 d . . . . .
H22' H 0.2084 0.9235 -0.1407 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0657(3) 0.43879(16) 0.03994(19) 0.0382(6) Uani 1 1 d . . . . .
H23 H 0.0014 0.3986 0.0388 0.046 Uiso 1 1 calc R . . . .
C23' C 0.2280(3) 0.82536(17) -0.21783(18) 0.0405(6) Uani 1 1 d . . . . .
H23' H 0.2088 0.8521 -0.2743 0.049 Uiso 1 1 calc R . . . .
C24 C 0.0324(3) 0.52120(16) 0.03590(19) 0.0370(6) Uani 1 1 d . . . . .
H24 H -0.0545 0.5363 0.0335 0.044 Uiso 1 1 calc R . . . .
C24' C 0.2560(3) 0.74215(17) -0.21570(17) 0.0380(6) Uani 1 1 d . . . . .
H24' H 0.2545 0.7129 -0.2710 0.046 Uiso 1 1 calc R . . . .
C25 C 0.1235(2) 0.57975(15) 0.03532(16) 0.0295(5) Uani 1 1 d . . . . .
H25 H 0.0992 0.6351 0.0318 0.035 Uiso 1 1 calc R . . . .
C25' C 0.2854(2) 0.70286(16) -0.13496(16) 0.0311(5) Uani 1 1 d . . . . .
H25' H 0.3044 0.6467 -0.1348 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2543(2) 0.55874(14) 0.03992(15) 0.0244(5) Uani 1 1 d . . . . .
C26' C 0.2881(2) 0.74517(14) -0.05136(15) 0.0246(5) Uani 1 1 d . . . . .
C27 C 0.2880(2) 0.47503(14) 0.04692(14) 0.0262(5) Uani 1 1 d . . . . .
C27' C 0.2579(2) 0.82906(14) -0.05366(16) 0.0276(5) Uani 1 1 d . . . . .
C28 C 0.8214(3) 0.69010(15) -0.10682(19) 0.0395(6) Uani 1 1 d . . . . .
H28 H 0.8595 0.6550 -0.0610 0.047 Uiso 1 1 calc R . . . .
C28' C 0.8726(2) 0.71848(16) 0.14433(18) 0.0358(6) Uani 1 1 d . . . . .
H28' H 0.8664 0.7463 0.0879 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6911(3) 0.69719(14) -0.12056(16) 0.0312(5) Uani 1 1 d . . . . .
C29' C 0.8034(2) 0.64843(14) 0.15457(16) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.6337(3) 0.74845(16) -0.18675(18) 0.0428(7) Uani 1 1 d . . . . .
H30 H 0.5439 0.7538 -0.1955 0.051 Uiso 1 1 calc R . . . .
C30' C 0.8136(2) 0.60711(16) 0.23619(17) 0.0335(6) Uani 1 1 d . . . . .
H30' H 0.7668 0.5587 0.2422 0.040 Uiso 1 1 calc R . . . .
C31 C 0.7117(4) 0.79191(19) -0.24020(19) 0.0565(9) Uani 1 1 d . . . . .
H31 H 0.6744 0.8268 -0.2865 0.068 Uiso 1 1 calc R . . . .
C31' C 0.8924(3) 0.63670(19) 0.30904(19) 0.0443(7) Uani 1 1 d . . . . .
H31' H 0.8994 0.6086 0.3653 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8414(4) 0.78476(19) -0.2266(2) 0.0558(9) Uani 1 1 d . . . . .
H32 H 0.8931 0.8148 -0.2633 0.067 Uiso 1 1 calc R . . . .
C32' C 0.9605(3) 0.7066(2) 0.3001(2) 0.0492(7) Uani 1 1 d . . . . .
H32' H 1.0141 0.7271 0.3503 0.059 Uiso 1 1 calc R . . . .
C33 C 0.8970(3) 0.73454(18) -0.1604(2) 0.0507(8) Uani 1 1 d . . . . .
H33 H 0.9869 0.7301 -0.1511 0.061 Uiso 1 1 calc R . . . .
C33' C 0.9508(3) 0.74697(19) 0.2181(2) 0.0466(7) Uani 1 1 d . . . . .
H33' H 0.9986 0.7950 0.2122 0.056 Uiso 1 1 calc R . . . .
C34 C 0.3117(3) 0.74457(17) 0.27484(16) 0.0364(6) Uani 1 1 d . . . . .
H34A H 0.2221 0.7607 0.2684 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.3652 0.7924 0.2878 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.3268 0.7058 0.3249 0.055 Uiso 1 1 calc GR . . . .
C11A C 0.9787(13) 0.4324(6) 0.6229(9) 0.0326(19) Uani 0.576 1 d D . P A 1
H11A H 0.9784 0.3979 0.5715 0.039 Uiso 0.576 1 calc R . P A 1
C12A C 0.878(4) 0.484(5) 0.632(2) 0.0328(18) Uani 0.576 1 d D . P A 1
C13A C 0.8750(8) 0.5341(6) 0.7069(7) 0.041(2) Uani 0.576 1 d D . P A 1
H13A H 0.8054 0.5695 0.7120 0.049 Uiso 0.576 1 calc R . P A 1
C14A C 0.9759(9) 0.5312(8) 0.7742(7) 0.057(3) Uani 0.576 1 d D . P A 1
H14A H 0.9751 0.5646 0.8263 0.069 Uiso 0.576 1 calc R . P A 1
C15A C 1.0778(16) 0.480(2) 0.7662(11) 0.053(3) Uani 0.576 1 d D . P A 1
H15A H 1.1459 0.4782 0.8131 0.064 Uiso 0.576 1 calc R . P A 1
C16A C 1.0807(13) 0.4319(8) 0.6906(11) 0.043(2) Uani 0.576 1 d D . P A 1
H16A H 1.1522 0.3983 0.6845 0.052 Uiso 0.576 1 calc R . P A 1
C11B C 0.9889(19) 0.4533(10) 0.6284(13) 0.0326(19) Uani 0.424 1 d D . P A 2
H11B H 1.0065 0.4313 0.5718 0.039 Uiso 0.424 1 calc R . P A 2
C12B C 0.871(5) 0.487(7) 0.639(3) 0.0328(18) Uani 0.424 1 d D . P A 2
C13B C 0.8438(13) 0.5171(9) 0.7218(10) 0.041(2) Uani 0.424 1 d D . P A 2
H13B H 0.7615 0.5374 0.7293 0.049 Uiso 0.424 1 calc R . P A 2
C14B C 0.9382(13) 0.5176(12) 0.7937(10) 0.057(3) Uani 0.424 1 d D . P A 2
H14B H 0.9212 0.5399 0.8504 0.069 Uiso 0.424 1 calc R . P A 2
C15B C 1.056(2) 0.486(3) 0.7837(17) 0.053(3) Uani 0.424 1 d D . P A 2
H15B H 1.1207 0.4876 0.8332 0.064 Uiso 0.424 1 calc R . P A 2
C16B C 1.0813(19) 0.4526(13) 0.7026(16) 0.043(2) Uani 0.424 1 d D . P A 2
H16B H 1.1620 0.4289 0.6969 0.052 Uiso 0.424 1 calc R . P A 2


_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
P1 O1 1.6489(18) . ?
P1 O2 1.6675(17) . ?
P1 C2 1.818(3) . ?
P2 O4 1.6461(17) . ?
P2 O5 1.6619(18) . ?
P2 C19 1.830(2) . ?
O1 C12A 1.400(10) . ?
O1 C12B 1.416(13) . ?
O2 C12' 1.390(3) . ?
O3 C2' 1.383(3) . ?
O3 C17 1.424(3) . ?
O4 C29 1.402(3) . ?
O5 C29' 1.391(3) . ?
O6 C19' 1.373(3) . ?
O6 C34 1.427(3) . ?
C1 C1' 1.495(3) . ?
C1 C2 1.378(3) . ?
C1 C9 1.432(4) . ?
C1' C2' 1.379(3) . ?
C1' C9' 1.425(3) . ?
C2 C3 1.427(3) . ?
C2' C3' 1.409(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.362(4) . ?
C4 H4 0.9500 . ?
C4 C10 1.424(4) . ?
C4' H4' 0.9500 . ?
C4' C10' 1.404(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(4) . ?
C5 C10 1.414(4) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.357(4) . ?
C5' C10' 1.421(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(4) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(4) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.366(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(4) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.421(3) . ?
C9 C10 1.424(3) . ?
C9' C10' 1.424(3) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.377(4) . ?
C11' C16' 1.388(4) . ?
C12' C13' 1.377(4) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.388(4) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.373(5) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.369(5) . ?
C16' H16' 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C18' 1.496(3) . ?
C18 C19 1.381(3) . ?
C18 C26 1.436(3) . ?
C18' C19' 1.379(3) . ?
C18' C26' 1.429(3) . ?
C19 C20 1.414(3) . ?
C19' C20' 1.414(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(3) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.365(4) . ?
C21 H21 0.9500 . ?
C21 C27 1.416(3) . ?
C21' H21' 0.9500 . ?
C21' C27' 1.417(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(4) . ?
C22 C27 1.411(3) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.361(4) . ?
C22' C27' 1.418(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(4) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(4) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.368(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.421(3) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.419(3) . ?
C26 C27 1.430(3) . ?
C26' C27' 1.422(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C33 1.391(4) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.386(3) . ?
C28' C33' 1.385(4) . ?
C29 C30 1.388(4) . ?
C29' C30' 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(4) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(5) . ?
C31' H31' 0.9500 . ?
C31' C32' 1.375(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.380(5) . ?
C33 H33 0.9500 . ?
C33' H33' 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.383(18) . ?
C11A C16A 1.397(11) . ?
C12A C13A 1.38(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.385(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.383(13) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.376(12) . ?
C16A H16A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.39(2) . ?
C11B C16B 1.394(15) . ?
C12B C13B 1.38(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.384(14) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.374(16) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.374(17) . ?
C16B H16B 0.9500 . ?

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
O1 P1 O2 98.80(9) . . ?
O1 P1 C2 96.62(10) . . ?
O2 P1 C2 97.37(10) . . ?
O4 P2 O5 99.13(9) . . ?
O4 P2 C19 93.63(9) . . ?
O5 P2 C19 97.85(10) . . ?
C12A O1 P1 115(4) . . ?
C12B O1 P1 116(5) . . ?
C12' O2 P1 118.62(15) . . ?
C2' O3 C17 117.8(2) . . ?
C29 O4 P2 120.01(14) . . ?
C29' O5 P2 119.27(14) . . ?
C19' O6 C34 117.73(19) . . ?
C2 C1 C1' 120.5(2) . . ?
C2 C1 C9 119.9(2) . . ?
C9 C1 C1' 119.6(2) . . ?
C2' C1' C1 120.8(2) . . ?
C2' C1' C9' 119.2(2) . . ?
C9' C1' C1 120.07(19) . . ?
C1 C2 P1 118.31(18) . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 P1 121.29(19) . . ?
O3 C2' C3' 123.1(2) . . ?
C1' C2' O3 115.7(2) . . ?
C1' C2' C3' 121.3(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2' C3' H3' 120.2 . . ?
C4' C3' C2' 119.6(2) . . ?
C4' C3' H3' 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C10 121.1(2) . . ?
C10 C4 H4 119.4 . . ?
C3' C4' H4' 119.1 . . ?
C3' C4' C10' 121.9(2) . . ?
C10' C4' H4' 119.1 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C10 120.9(3) . . ?
C10 C5 H5 119.6 . . ?
C6' C5' H5' 119.6 . . ?
C6' C5' C10' 120.9(2) . . ?
C10' C5' H5' 119.6 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5' C6' H6' 119.8 . . ?
C5' C6' C7' 120.3(2) . . ?
C7' C6' H6' 119.8 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6' C7' H7' 119.7 . . ?
C8' C7' C6' 120.7(3) . . ?
C8' C7' H7' 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7' C8' H8' 119.6 . . ?
C7' C8' C9' 120.8(2) . . ?
C9' C8' H8' 119.6 . . ?
C8 C9 C1 122.5(2) . . ?
C8 C9 C10 118.3(2) . . ?
C10 C9 C1 119.2(2) . . ?
C8' C9' C1' 122.1(2) . . ?
C8' C9' C10' 118.3(2) . . ?
C10' C9' C1' 119.6(2) . . ?
C4 C10 C9 118.9(2) . . ?
C5 C10 C4 122.0(2) . . ?
C5 C10 C9 119.1(3) . . ?
C4' C10' C5' 122.4(2) . . ?
C4' C10' C9' 118.5(2) . . ?
C5' C10' C9' 119.0(2) . . ?
C12' C11' H11' 120.5 . . ?
C12' C11' C16' 119.1(3) . . ?
C16' C11' H11' 120.5 . . ?
C11' C12' O2 117.3(2) . . ?
C11' C12' C13' 121.0(2) . . ?
C13' C12' O2 121.6(2) . . ?
C12' C13' H13' 120.5 . . ?
C12' C13' C14' 119.1(3) . . ?
C14' C13' H13' 120.5 . . ?
C13' C14' H14' 119.9 . . ?
C15' C14' C13' 120.2(3) . . ?
C15' C14' H14' 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' C14' 120.2(3) . . ?
C16' C15' H15' 119.9 . . ?
C11' C16' H16' 119.8 . . ?
C15' C16' C11' 120.3(3) . . ?
C15' C16' H16' 119.8 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C18' 121.4(2) . . ?
C19 C18 C26 119.1(2) . . ?
C26 C18 C18' 119.5(2) . . ?
C19' C18' C18 119.4(2) . . ?
C19' C18' C26' 119.4(2) . . ?
C26' C18' C18 121.24(19) . . ?
C18 C19 P2 118.48(17) . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 P2 120.47(17) . . ?
O6 C19' C18' 115.9(2) . . ?
O6 C19' C20' 122.8(2) . . ?
C18' C19' C20' 121.3(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19' C20' H20' 120.2 . . ?
C21' C20' C19' 119.6(2) . . ?
C21' C20' H20' 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C27 120.7(2) . . ?
C27 C21 H21 119.6 . . ?
C20' C21' H21' 119.3 . . ?
C20' C21' C27' 121.5(2) . . ?
C27' C21' H21' 119.3 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C27 121.2(2) . . ?
C27 C22 H22 119.4 . . ?
C23' C22' H22' 119.5 . . ?
C23' C22' C27' 121.1(2) . . ?
C27' C22' H22' 119.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22' C23' H23' 120.1 . . ?
C22' C23' C24' 119.9(2) . . ?
C24' C23' H23' 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23' C24' H24' 119.6 . . ?
C25' C24' C23' 120.8(2) . . ?
C25' C24' H24' 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C24' C25' H25' 119.6 . . ?
C24' C25' C26' 120.7(2) . . ?
C26' C25' H25' 119.6 . . ?
C25 C26 C18 122.4(2) . . ?
C25 C26 C27 118.3(2) . . ?
C27 C26 C18 119.3(2) . . ?
C25' C26' C18' 122.3(2) . . ?
C25' C26' C27' 118.3(2) . . ?
C27' C26' C18' 119.4(2) . . ?
C21 C27 C26 119.1(2) . . ?
C22 C27 C21 121.9(2) . . ?
C22 C27 C26 119.0(2) . . ?
C21' C27' C22' 122.1(2) . . ?
C21' C27' C26' 118.8(2) . . ?
C22' C27' C26' 119.1(2) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C33 119.7(3) . . ?
C33 C28 H28 120.2 . . ?
C29' C28' H28' 120.7 . . ?
C33' C28' H28' 120.7 . . ?
C33' C28' C29' 118.5(3) . . ?
C28 C29 O4 120.6(2) . . ?
C28 C29 C30 121.0(2) . . ?
C30 C29 O4 118.3(2) . . ?
C28' C29' O5 121.5(2) . . ?
C30' C29' O5 117.7(2) . . ?
C30' C29' C28' 120.8(2) . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
C29' C30' H30' 120.2 . . ?
C29' C30' C31' 119.6(3) . . ?
C31' C30' H30' 120.2 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30' C31' H31' 119.9 . . ?
C32' C31' C30' 120.1(3) . . ?
C32' C31' H31' 119.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31' C32' H32' 120.1 . . ?
C31' C32' C33' 119.8(3) . . ?
C33' C32' H32' 120.1 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C28' C33' H33' 119.5 . . ?
C32' C33' C28' 121.0(3) . . ?
C32' C33' H33' 119.5 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12A C11A H11A 120.7 . . ?
C12A C11A C16A 118.6(9) . . ?
C16A C11A H11A 120.7 . . ?
C11A C12A O1 120.3(15) . . ?
C11A C12A C13A 121.9(8) . . ?
C13A C12A O1 117.8(16) . . ?
C12A C13A H13A 120.8 . . ?
C12A C13A C14A 118.5(9) . . ?
C14A C13A H13A 120.8 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.7(9) . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.3(9) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A H16A 119.9 . . ?
C15A C16A C11A 120.1(8) . . ?
C15A C16A H16A 119.9 . . ?
C12B C11B H11B 120.5 . . ?
C12B C11B C16B 118.9(13) . . ?
C16B C11B H11B 120.5 . . ?
C11B C12B O1 120(2) . . ?
C13B C12B O1 119.6(18) . . ?
C13B C12B C11B 120.8(12) . . ?
C12B C13B H13B 120.4 . . ?
C12B C13B C14B 119.2(12) . . ?
C14B C13B H13B 120.4 . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B C13B 120.5(11) . . ?
C15B C14B H14B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B C14B 120.4(13) . . ?
C16B C15B H15B 119.8 . . ?
C11B C16B H16B 119.9 . . ?
C15B C16B C11B 120.2(12) . . ?
C15B C16B H16B 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 C12A C11A 58(8) . . . . ?
P1 O1 C12A C13A -124(6) . . . . ?
P1 O1 C12B C11B 78(11) . . . . ?
P1 O1 C12B C13B -102(9) . . . . ?
P1 O2 C12' C11' -144.15(19) . . . . ?
P1 O2 C12' C13' 38.3(3) . . . . ?
P1 C2 C3 C4 176.6(2) . . . . ?
P2 O4 C29 C28 73.6(3) . . . . ?
P2 O4 C29 C30 -109.6(2) . . . . ?
P2 O5 C29' C28' -62.3(3) . . . . ?
P2 O5 C29' C30' 119.7(2) . . . . ?
P2 C19 C20 C21 -174.23(17) . . . . ?
O1 P1 O2 C12' 138.42(18) . . . . ?
O1 P1 C2 C1 -128.11(19) . . . . ?
O1 P1 C2 C3 55.6(2) . . . . ?
O1 C12A C13A C14A -179(5) . . . . ?
O1 C12B C13B C14B -177(6) . . . . ?
O2 P1 O1 C12A -88.8(18) . . . . ?
O2 P1 O1 C12B -95(2) . . . . ?
O2 P1 C2 C1 132.08(19) . . . . ?
O2 P1 C2 C3 -44.2(2) . . . . ?
O2 C12' C13' C14' 179.5(3) . . . . ?
O3 C2' C3' C4' 178.9(2) . . . . ?
O4 P2 O5 C29' 138.46(16) . . . . ?
O4 P2 C19 C18 -97.83(18) . . . . ?
O4 P2 C19 C20 79.26(19) . . . . ?
O4 C29 C30 C31 -175.9(2) . . . . ?
O5 P2 O4 C29 -87.07(18) . . . . ?
O5 P2 C19 C18 162.42(17) . . . . ?
O5 P2 C19 C20 -20.5(2) . . . . ?
O5 C29' C30' C31' 179.0(2) . . . . ?
O6 C19' C20' C21' 178.9(2) . . . . ?
C1 C1' C2' O3 0.7(3) . . . . ?
C1 C1' C2' C3' -180.0(2) . . . . ?
C1 C1' C9' C8' 0.4(3) . . . . ?
C1 C1' C9' C10' -179.4(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C9 C10 C4 -0.8(3) . . . . ?
C1 C9 C10 C5 178.6(2) . . . . ?
C1' C1 C2 P1 5.1(3) . . . . ?
C1' C1 C2 C3 -178.6(2) . . . . ?
C1' C1 C9 C8 -1.1(3) . . . . ?
C1' C1 C9 C10 178.8(2) . . . . ?
C1' C2' C3' C4' -0.3(4) . . . . ?
C1' C9' C10' C4' -0.9(3) . . . . ?
C1' C9' C10' C5' 179.0(2) . . . . ?
C2 P1 O1 C12A 172.6(18) . . . . ?
C2 P1 O1 C12B 167(2) . . . . ?
C2 P1 O2 C12' -123.66(19) . . . . ?
C2 C1 C1' C2' -102.2(3) . . . . ?
C2 C1 C1' C9' 77.7(3) . . . . ?
C2 C1 C9 C8 -179.3(2) . . . . ?
C2 C1 C9 C10 0.7(3) . . . . ?
C2 C3 C4 C10 -0.6(4) . . . . ?
C2' C1' C9' C8' -179.7(2) . . . . ?
C2' C1' C9' C10' 0.5(3) . . . . ?
C2' C3' C4' C10' -0.1(4) . . . . ?
C3 C4 C10 C5 -178.7(2) . . . . ?
C3 C4 C10 C9 0.8(4) . . . . ?
C3' C4' C10' C5' -179.2(2) . . . . ?
C3' C4' C10' C9' 0.8(4) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C5' C6' C7' C8' -0.2(4) . . . . ?
C6 C5 C10 C4 -179.9(3) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C6' C5' C10' C4' -179.6(3) . . . . ?
C6' C5' C10' C9' 0.5(4) . . . . ?
C6' C7' C8' C9' -0.2(4) . . . . ?
C7 C8 C9 C1 -179.4(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7' C8' C9' C1' -179.1(2) . . . . ?
C7' C8' C9' C10' 0.7(4) . . . . ?
C8 C9 C10 C4 179.1(2) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C8' C9' C10' C4' 179.2(2) . . . . ?
C8' C9' C10' C5' -0.8(3) . . . . ?
C9 C1 C1' C2' 79.7(3) . . . . ?
C9 C1 C1' C9' -100.4(3) . . . . ?
C9 C1 C2 P1 -176.76(16) . . . . ?
C9 C1 C2 C3 -0.4(3) . . . . ?
C9' C1' C2' O3 -179.2(2) . . . . ?
C9' C1' C2' C3' 0.1(3) . . . . ?
C10 C5 C6 C7 1.0(4) . . . . ?
C10' C5' C6' C7' 0.0(4) . . . . ?
C11' C12' C13' C14' 2.0(4) . . . . ?
C12' C11' C16' C15' -1.4(5) . . . . ?
C12' C13' C14' C15' -2.4(5) . . . . ?
C13' C14' C15' C16' 0.8(5) . . . . ?
C14' C15' C16' C11' 1.1(5) . . . . ?
C16' C11' C12' O2 -177.8(2) . . . . ?
C16' C11' C12' C13' -0.2(4) . . . . ?
C17 O3 C2' C1' 176.4(2) . . . . ?
C17 O3 C2' C3' -2.9(4) . . . . ?
C18 C18' C19' O6 0.4(3) . . . . ?
C18 C18' C19' C20' 179.3(2) . . . . ?
C18 C18' C26' C25' 1.9(3) . . . . ?
C18 C18' C26' C27' -178.8(2) . . . . ?
C18 C19 C20 C21 2.8(3) . . . . ?
C18 C26 C27 C21 2.2(3) . . . . ?
C18 C26 C27 C22 -179.1(2) . . . . ?
C18' C18 C19 P2 -6.5(3) . . . . ?
C18' C18 C19 C20 176.4(2) . . . . ?
C18' C18 C26 C25 -0.4(3) . . . . ?
C18' C18 C26 C27 -178.9(2) . . . . ?
C18' C19' C20' C21' 0.0(4) . . . . ?
C18' C26' C27' C21' -1.0(3) . . . . ?
C18' C26' C27' C22' 179.9(2) . . . . ?
C19 P2 O4 C29 174.37(19) . . . . ?
C19 P2 O5 C29' -126.55(17) . . . . ?
C19 C18 C18' C19' -86.5(3) . . . . ?
C19 C18 C18' C26' 94.5(3) . . . . ?
C19 C18 C26 C25 178.3(2) . . . . ?
C19 C18 C26 C27 -0.2(3) . . . . ?
C19 C20 C21 C27 -0.7(3) . . . . ?
C19' C18' C26' C25' -177.0(2) . . . . ?
C19' C18' C26' C27' 2.2(3) . . . . ?
C19' C20' C21' C27' 1.3(4) . . . . ?
C20 C21 C27 C22 179.5(2) . . . . ?
C20 C21 C27 C26 -1.8(3) . . . . ?
C20' C21' C27' C22' 178.4(2) . . . . ?
C20' C21' C27' C26' -0.8(3) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C22' C23' C24' C25' -0.9(4) . . . . ?
C23 C22 C27 C21 177.0(2) . . . . ?
C23 C22 C27 C26 -1.6(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C23' C22' C27' C21' -178.9(2) . . . . ?
C23' C22' C27' C26' 0.2(4) . . . . ?
C23' C24' C25' C26' 0.2(4) . . . . ?
C24 C25 C26 C18 -179.7(2) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24' C25' C26' C18' 179.9(2) . . . . ?
C24' C25' C26' C27' 0.7(4) . . . . ?
C25 C26 C27 C21 -176.4(2) . . . . ?
C25 C26 C27 C22 2.4(3) . . . . ?
C25' C26' C27' C21' 178.3(2) . . . . ?
C25' C26' C27' C22' -0.9(3) . . . . ?
C26 C18 C18' C19' 92.2(3) . . . . ?
C26 C18 C18' C26' -86.7(3) . . . . ?
C26 C18 C19 P2 174.76(16) . . . . ?
C26 C18 C19 C20 -2.3(3) . . . . ?
C26' C18' C19' O6 179.33(19) . . . . ?
C26' C18' C19' C20' -1.8(3) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C27' C22' C23' C24' 0.7(4) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C28' C29' C30' C31' 1.0(4) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C29' C28' C33' C32' 0.2(4) . . . . ?
C29' C30' C31' C32' -0.3(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C30' C31' C32' C33' -0.4(4) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C31' C32' C33' C28' 0.4(4) . . . . ?
C33 C28 C29 O4 176.3(2) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . . ?
C33' C28' C29' O5 -178.9(2) . . . . ?
C33' C28' C29' C30' -1.0(4) . . . . ?
C34 O6 C19' C18' -166.3(2) . . . . ?
C34 O6 C19' C20' 14.8(3) . . . . ?
C11A C12A C13A C14A 0(10) . . . . ?
C12A C11A C16A C15A 2(5) . . . . ?
C12A C13A C14A C15A 1(5) . . . . ?
C13A C14A C15A C16A 1(4) . . . . ?
C14A C15A C16A C11A -2(4) . . . . ?
C16A C11A C12A O1 177(5) . . . . ?
C16A C11A C12A C13A -1(10) . . . . ?
C11B C12B C13B C14B 3(13) . . . . ?
C12B C11B C16B C15B -1(8) . . . . ?
C12B C13B C14B C15B -2(7) . . . . ?
C13B C14B C15B C16B -1(6) . . . . ?
C14B C15B C16B C11B 3(6) . . . . ?
C16B C11B C12B O1 179(7) . . . . ?
C16B C11B C12B C13B -2(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.1090 -1.0001 0.0003 -0.0012 -0.0719 -0.0569 0.1141
-1 -2 1 0.1195 -1.0004 -1.9980 0.9999 -0.2322 0.0758 0.0657
1 0 -2 0.1103 1.0004 -0.0025 -1.9993 0.2122 0.1143 0.0301
0 0 1 0.1057 -0.0002 0.0011 1.0002 -0.0701 -0.0287 -0.0721
0 0 -1 0.0986 0.0002 -0.0011 -1.0002 0.0701 0.0287 0.0721
0 1 0 0.0534 0.0001 0.9997 -0.0004 0.0451 -0.0807 -0.0118
0 -1 0 0.0764 -0.0001 -0.9997 0.0004 -0.0451 0.0807 0.0118
1 0 0 0.1440 1.0001 -0.0003 0.0012 0.0719 0.0569 -0.1141
1 1 -2 0.1042 1.0005 0.9972 -1.9997 0.2572 0.0336 0.0183

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ljh130007
_database_code_depnum_ccdc_archive 'CCDC 1416470'
_audit_update_record             
;
2015-08-02 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.09.18 svn.r3010 for OlexSys, GUI svn.r4889)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H23 O3 P'
_chemical_formula_sum            'C33 H23 O3 P'
_chemical_formula_weight         498.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5367(15)
_cell_length_b                   14.1786(15)
_cell_length_c                   9.6102(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.242(14)
_cell_angle_gamma                90
_cell_volume                     1241.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    885
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.5000
_cell_measurement_theta_min      2.8675
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5355
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   28.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038  -99.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   86.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038   38.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   53.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038   19.0000   90.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0648329000
_diffrn_orient_matrix_UB_12      -0.0197125000
_diffrn_orient_matrix_UB_13      0.0097613000
_diffrn_orient_matrix_UB_21      0.0399846000
_diffrn_orient_matrix_UB_22      -0.0406389000
_diffrn_orient_matrix_UB_23      0.0319536000
_diffrn_orient_matrix_UB_31      0.0162682000
_diffrn_orient_matrix_UB_32      0.0214634000
_diffrn_orient_matrix_UB_33      0.0696740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.539
_reflns_Friedel_fraction_full    0.563
_reflns_Friedel_fraction_max     0.578
_reflns_number_gt                2575
_reflns_number_total             3452
_reflns_odcompleteness_completeness 98.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(17)
_refine_ls_extinction_coef       0.0071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C17'(H17A,H17B,H17C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C8(H8), C8'(H8'), C13(H13), C13'(H13'), C14(H14), C14'(H14'),
  C15(H15), C15'(H15'), C16(H16), C16'(H16')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
P1 P 0.11250(18) 0.75482(12) 0.24533(16) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.0518(4) 0.7482(3) 0.0651(4) 0.0224(10) Uani 1 1 d . . . . .
O2 O 0.1335(5) 0.8706(3) 0.2643(4) 0.0239(11) Uani 1 1 d . . . . .
O3 O 0.3637(5) 0.8510(3) 0.5703(4) 0.0266(11) Uani 1 1 d . . . . .
C1 C 0.3900(7) 0.6972(4) 0.4039(6) 0.0190(15) Uani 1 1 d . . . . .
C1' C 0.3236(7) 0.6898(4) 0.5270(6) 0.0177(15) Uani 1 1 d . . . . .
C2 C 0.2998(7) 0.7197(4) 0.2637(6) 0.0200(15) Uani 1 1 d . . . . .
C2' C 0.3076(7) 0.7684(5) 0.6058(6) 0.0225(15) Uani 1 1 d . . . . .
C3 C 0.3632(8) 0.7254(4) 0.1466(6) 0.0251(16) Uani 1 1 d . . . . .
H3 H 0.3023 0.7386 0.0509 0.030 Uiso 1 1 calc R . . . .
C3' C 0.2421(7) 0.7623(5) 0.7184(5) 0.0253(15) Uani 1 1 d . . . . .
H3' H 0.2328 0.8172 0.7716 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5072(8) 0.7125(4) 0.1703(6) 0.0233(16) Uani 1 1 d . . . . .
H4 H 0.5465 0.7170 0.0906 0.028 Uiso 1 1 calc R . . . .
C4' C 0.1921(7) 0.6781(5) 0.7516(6) 0.0265(16) Uani 1 1 d . . . . .
H4' H 0.1466 0.6750 0.8270 0.032 Uiso 1 1 calc R . . . .
C5 C 0.7553(7) 0.6802(4) 0.3372(7) 0.0250(16) Uani 1 1 d . . . . .
H5 H 0.7957 0.6837 0.2581 0.030 Uiso 1 1 calc R . . . .
C5' C 0.1536(8) 0.5066(5) 0.7068(7) 0.0316(18) Uani 1 1 d . . . . .
H5' H 0.1078 0.5023 0.7819 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8459(8) 0.6635(4) 0.4740(7) 0.0309(18) Uani 1 1 d . . . . .
H6 H 0.9487 0.6572 0.4903 0.037 Uiso 1 1 calc R . . . .
C6' C 0.1670(9) 0.4275(5) 0.6308(8) 0.0387(19) Uani 1 1 d . . . . .
H6' H 0.1292 0.3691 0.6520 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7868(8) 0.6557(4) 0.5899(7) 0.0296(18) Uani 1 1 d . . . . .
H7 H 0.8500 0.6427 0.6848 0.036 Uiso 1 1 calc R . . . .
C7' C 0.2369(9) 0.4326(5) 0.5211(8) 0.0384(19) Uani 1 1 d . . . . .
H7' H 0.2483 0.3773 0.4697 0.046 Uiso 1 1 calc R . . . .
C8 C 0.6397(8) 0.6662(4) 0.5697(6) 0.0260(16) Uani 1 1 d . . . . .
H8 H 0.6022 0.6613 0.6507 0.031 Uiso 1 1 calc R . . . .
C8' C 0.2884(7) 0.5173(4) 0.4885(7) 0.0273(16) Uani 1 1 d . . . . .
H8' H 0.3349 0.5201 0.4138 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5421(7) 0.6846(4) 0.4287(6) 0.0192(15) Uani 1 1 d . . . . .
C9' C 0.2739(7) 0.6003(4) 0.5634(6) 0.0197(15) Uani 1 1 d . . . . .
C10 C 0.6028(7) 0.6922(4) 0.3106(6) 0.0190(15) Uani 1 1 d . . . . .
C10' C 0.2066(7) 0.5950(4) 0.6760(6) 0.0227(16) Uani 1 1 d . . . . .
C11 C -0.0383(7) 0.9030(5) -0.0218(6) 0.0245(16) Uani 1 1 d . . . . .
C11' C 0.1139(8) 0.9394(4) 0.0325(6) 0.0251(16) Uani 1 1 d . . . . .
C12 C -0.0673(7) 0.8081(5) -0.0018(6) 0.0235(15) Uani 1 1 d . . . . .
C12' C 0.1994(7) 0.9197(4) 0.1744(6) 0.0233(16) Uani 1 1 d . . . . .
C13 C -0.2061(8) 0.7718(5) -0.0519(6) 0.0312(17) Uani 1 1 d . . . . .
H13 H -0.2226 0.7066 -0.0396 0.037 Uiso 1 1 calc R . . . .
C13' C 0.3432(8) 0.9486(4) 0.2270(7) 0.0312(18) Uani 1 1 d . . . . .
H13' H 0.3984 0.9343 0.3244 0.037 Uiso 1 1 calc R . . . .
C14 C -0.3214(8) 0.8295(6) -0.1197(6) 0.041(2) Uani 1 1 d . . . . .
H14 H -0.4180 0.8044 -0.1535 0.050 Uiso 1 1 calc R . . . .
C14' C 0.4071(8) 0.9981(4) 0.1385(7) 0.0343(18) Uani 1 1 d . . . . .
H14' H 0.5068 1.0173 0.1737 0.041 Uiso 1 1 calc R . . . .
C15 C -0.2975(8) 0.9236(6) -0.1390(7) 0.041(2) Uani 1 1 d . . . . .
H15 H -0.3778 0.9638 -0.1843 0.049 Uiso 1 1 calc R . . . .
C15' C 0.3241(8) 1.0196(5) -0.0030(8) 0.0349(19) Uani 1 1 d . . . . .
H15' H 0.3671 1.0543 -0.0646 0.042 Uiso 1 1 calc R . . . .
C16 C -0.1565(8) 0.9597(5) -0.0924(7) 0.0348(19) Uani 1 1 d . . . . .
H16 H -0.1404 1.0243 -0.1091 0.042 Uiso 1 1 calc R . . . .
C16' C 0.1786(8) 0.9908(5) -0.0549(7) 0.0314(17) Uani 1 1 d . . . . .
H16' H 0.1226 1.0065 -0.1515 0.038 Uiso 1 1 calc R . . . .
C17' C 0.3067(9) 0.9365(5) 0.6089(8) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.3550 0.9902 0.5781 0.060 Uiso 1 1 calc R . . . .
H17B H 0.2007 0.9395 0.5604 0.060 Uiso 1 1 calc R . . . .
H17C H 0.3250 0.9387 0.7147 0.060 Uiso 1 1 calc R . . . .


_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
P1 O1 1.658(4) . ?
P1 O2 1.657(4) . ?
P1 C2 1.812(7) . ?
O1 C12 1.411(7) . ?
O2 C12' 1.396(7) . ?
O3 C2' 1.372(7) . ?
O3 C17' 1.423(8) . ?
C1 C1' 1.502(8) . ?
C1 C2 1.403(8) . ?
C1 C9 1.411(9) . ?
C1' C2' 1.381(8) . ?
C1' C9' 1.433(8) . ?
C2 C3 1.429(9) . ?
C2' C3' 1.403(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.336(9) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.359(9) . ?
C4 H4 0.9500 . ?
C4 C10 1.415(8) . ?
C4' H4' 0.9500 . ?
C4' C10' 1.411(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(8) . ?
C5 C10 1.411(9) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.365(9) . ?
C5' C10' 1.416(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(9) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.406(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(9) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.368(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(8) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.408(8) . ?
C9 C10 1.423(8) . ?
C9' C10' 1.414(9) . ?
C11 C11' 1.482(9) . ?
C11 C12 1.399(9) . ?
C11 C16 1.387(9) . ?
C11' C12' 1.394(8) . ?
C11' C16' 1.387(9) . ?
C12 C13 1.368(9) . ?
C12' C13' 1.376(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(9) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.377(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(10) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.389(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.390(9) . ?
C16 H16 0.9500 . ?
C16' H16' 0.9500 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?

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
O1 P1 C2 96.6(2) . . ?
O2 P1 O1 99.5(2) . . ?
O2 P1 C2 100.3(3) . . ?
C12 O1 P1 115.3(3) . . ?
C12' O2 P1 119.2(4) . . ?
C2' O3 C17' 117.1(5) . . ?
C2 C1 C1' 119.4(6) . . ?
C2 C1 C9 119.9(5) . . ?
C9 C1 C1' 120.7(5) . . ?
C2' C1' C1 121.1(5) . . ?
C2' C1' C9' 118.8(5) . . ?
C9' C1' C1 120.1(5) . . ?
C1 C2 P1 117.5(5) . . ?
C1 C2 C3 119.1(6) . . ?
C3 C2 P1 122.9(4) . . ?
O3 C2' C1' 115.9(5) . . ?
O3 C2' C3' 122.7(6) . . ?
C1' C2' C3' 121.3(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2' C3' H3' 119.9 . . ?
C4' C3' C2' 120.2(6) . . ?
C4' C3' H3' 119.9 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C10 121.9(6) . . ?
C10 C4 H4 119.0 . . ?
C3' C4' H4' 119.4 . . ?
C3' C4' C10' 121.2(6) . . ?
C10' C4' H4' 119.4 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C10 121.4(6) . . ?
C10 C5 H5 119.3 . . ?
C6' C5' H5' 119.4 . . ?
C6' C5' C10' 121.3(6) . . ?
C10' C5' H5' 119.4 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
C5' C6' H6' 120.0 . . ?
C5' C6' C7' 120.0(7) . . ?
C7' C6' H6' 120.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6' C7' H7' 120.0 . . ?
C8' C7' C6' 119.9(7) . . ?
C8' C7' H7' 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7' C8' H8' 119.3 . . ?
C7' C8' C9' 121.4(6) . . ?
C9' C8' H8' 119.3 . . ?
C1 C9 C8 122.3(6) . . ?
C1 C9 C10 119.8(5) . . ?
C8 C9 C10 117.9(6) . . ?
C8' C9' C1' 121.7(5) . . ?
C8' C9' C10' 118.8(6) . . ?
C10' C9' C1' 119.4(5) . . ?
C4 C10 C9 118.4(6) . . ?
C5 C10 C4 122.4(6) . . ?
C5 C10 C9 119.2(6) . . ?
C4' C10' C5' 122.3(6) . . ?
C4' C10' C9' 119.0(6) . . ?
C9' C10' C5' 118.6(6) . . ?
C12 C11 C11' 120.0(6) . . ?
C16 C11 C11' 122.7(6) . . ?
C16 C11 C12 117.3(6) . . ?
C12' C11' C11 120.2(6) . . ?
C16' C11' C11 122.3(6) . . ?
C16' C11' C12' 117.5(6) . . ?
C11 C12 O1 118.4(6) . . ?
C13 C12 O1 119.9(6) . . ?
C13 C12 C11 121.6(6) . . ?
C11' C12' O2 117.8(6) . . ?
C13' C12' O2 120.2(5) . . ?
C13' C12' C11' 122.0(6) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0(7) . . ?
C14' C13' H13' 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C13' C14' H14' 120.4 . . ?
C13' C14' C15' 119.3(7) . . ?
C15' C14' H14' 120.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C14' C15' H15' 119.8 . . ?
C14' C15' C16' 120.3(6) . . ?
C16' C15' H15' 119.8 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C11' C16' C15' 120.9(6) . . ?
C11' C16' H16' 119.6 . . ?
C15' C16' H16' 119.6 . . ?
O3 C17' H17A 109.5 . . ?
O3 C17' H17B 109.5 . . ?
O3 C17' H17C 109.5 . . ?
H17A C17' H17B 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?

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
P1 O1 C12 C11 80.1(6) . . . . ?
P1 O1 C12 C13 -103.1(6) . . . . ?
P1 O2 C12' C11' 78.6(6) . . . . ?
P1 O2 C12' C13' -102.6(6) . . . . ?
P1 C2 C3 C4 169.8(5) . . . . ?
O1 P1 O2 C12' -44.3(5) . . . . ?
O1 P1 C2 C1 -168.0(5) . . . . ?
O1 P1 C2 C3 20.1(5) . . . . ?
O1 C12 C13 C14 -178.6(5) . . . . ?
O2 P1 O1 C12 -51.0(5) . . . . ?
O2 P1 C2 C1 91.1(5) . . . . ?
O2 P1 C2 C3 -80.8(5) . . . . ?
O2 C12' C13' C14' -179.1(6) . . . . ?
O3 C2' C3' C4' -178.1(5) . . . . ?
C1 C1' C2' O3 -3.8(8) . . . . ?
C1 C1' C2' C3' 178.3(5) . . . . ?
C1 C1' C9' C8' 1.5(9) . . . . ?
C1 C1' C9' C10' -177.6(6) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C1 C9 C10 C4 0.0(8) . . . . ?
C1 C9 C10 C5 179.4(5) . . . . ?
C1' C1 C2 P1 8.6(7) . . . . ?
C1' C1 C2 C3 -179.2(5) . . . . ?
C1' C1 C9 C8 -1.3(9) . . . . ?
C1' C1 C9 C10 -179.8(5) . . . . ?
C1' C2' C3' C4' -0.4(9) . . . . ?
C1' C9' C10' C4' -1.0(9) . . . . ?
C1' C9' C10' C5' 177.8(6) . . . . ?
C2 P1 O1 C12 -152.6(4) . . . . ?
C2 P1 O2 C12' 54.3(5) . . . . ?
C2 C1 C1' C2' -86.5(7) . . . . ?
C2 C1 C1' C9' 92.7(7) . . . . ?
C2 C1 C9 C8 176.9(5) . . . . ?
C2 C1 C9 C10 -1.7(8) . . . . ?
C2 C3 C4 C10 0.4(9) . . . . ?
C2' C1' C9' C8' -179.3(6) . . . . ?
C2' C1' C9' C10' 1.6(9) . . . . ?
C2' C3' C4' C10' 1.0(9) . . . . ?
C3 C4 C10 C5 -178.8(6) . . . . ?
C3 C4 C10 C9 0.7(9) . . . . ?
C3' C4' C10' C5' -179.1(6) . . . . ?
C3' C4' C10' C9' -0.3(9) . . . . ?
C5 C6 C7 C8 -1.3(10) . . . . ?
C5' C6' C7' C8' -1.5(12) . . . . ?
C6 C5 C10 C4 178.0(6) . . . . ?
C6 C5 C10 C9 -1.5(9) . . . . ?
C6 C7 C8 C9 0.7(10) . . . . ?
C6' C5' C10' C4' 179.1(6) . . . . ?
C6' C5' C10' C9' 0.3(10) . . . . ?
C6' C7' C8' C9' 0.4(11) . . . . ?
C7 C8 C9 C1 -179.1(6) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C7' C8' C9' C1' -178.1(7) . . . . ?
C7' C8' C9' C10' 1.0(10) . . . . ?
C8 C9 C10 C4 -178.6(5) . . . . ?
C8 C9 C10 C5 0.8(8) . . . . ?
C8' C9' C10' C4' 179.9(6) . . . . ?
C8' C9' C10' C5' -1.4(10) . . . . ?
C9 C1 C1' C2' 91.7(7) . . . . ?
C9 C1 C1' C9' -89.1(7) . . . . ?
C9 C1 C2 P1 -169.6(4) . . . . ?
C9 C1 C2 C3 2.6(8) . . . . ?
C9' C1' C2' O3 177.0(5) . . . . ?
C9' C1' C2' C3' -0.9(9) . . . . ?
C10 C5 C6 C7 1.7(10) . . . . ?
C10' C5' C6' C7' 1.1(11) . . . . ?
C11 C11' C12' O2 -4.1(8) . . . . ?
C11 C11' C12' C13' 177.1(6) . . . . ?
C11 C11' C16' C15' -176.6(6) . . . . ?
C11 C12 C13 C14 -1.9(9) . . . . ?
C11' C11 C12 O1 -2.5(8) . . . . ?
C11' C11 C12 C13 -179.3(5) . . . . ?
C11' C11 C16 C15 -178.7(6) . . . . ?
C11' C12' C13' C14' -0.4(9) . . . . ?
C12 C11 C11' C12' -48.6(8) . . . . ?
C12 C11 C11' C16' 129.2(7) . . . . ?
C12 C11 C16 C15 1.0(10) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C12' C11' C16' C15' 1.3(9) . . . . ?
C12' C13' C14' C15' 1.0(9) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
C13' C14' C15' C16' -0.5(10) . . . . ?
C14 C15 C16 C11 -2.1(11) . . . . ?
C14' C15' C16' C11' -0.6(10) . . . . ?
C16 C11 C11' C12' 131.1(7) . . . . ?
C16 C11 C11' C16' -51.1(9) . . . . ?
C16 C11 C12 O1 177.8(5) . . . . ?
C16 C11 C12 C13 1.0(9) . . . . ?
C16' C11' C12' O2 178.0(5) . . . . ?
C16' C11' C12' C13' -0.8(9) . . . . ?
C17' O3 C2' C1' 158.4(5) . . . . ?
C17' O3 C2' C3' -23.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ljh184
_database_code_depnum_ccdc_archive 'CCDC 1416471'
_audit_update_record             
;
2015-08-02 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.09.18 svn.r3010 for OlexSys, GUI svn.r4889)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H28 Cl O2 P Pd'
_chemical_formula_sum            'C36 H28 Cl O2 P Pd'
_chemical_formula_weight         665.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H28 Cl O2 P Pd'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.0618(3)
_cell_length_b                   14.4757(4)
_cell_length_c                   25.0065(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3642.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5982
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.5543
_cell_measurement_theta_min      2.9239
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7676
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.617
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038  -77.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038  -77.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        9.9038  134.0000  141.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0046517000
_diffrn_orient_matrix_UB_12      -0.0465054000
_diffrn_orient_matrix_UB_13      0.0087435000
_diffrn_orient_matrix_UB_21      -0.0013921000
_diffrn_orient_matrix_UB_22      0.0151053000
_diffrn_orient_matrix_UB_23      0.0269623000
_diffrn_orient_matrix_UB_31      -0.0703575000
_diffrn_orient_matrix_UB_32      -0.0034188000
_diffrn_orient_matrix_UB_33      0.0000522000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                6717
_reflns_number_total             7674
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          
;
Continuous solvent-accessible channels are 
observed along the b-axis in this structure. The 
disordered solvent (diethyl ether) therein could not 
be sensibly resolved using traditional methods. This 
has been resolved using the SMTBX solvent 
masking routine details of which can be found in 
the CIF.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6),
 C6'(H6'), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C13(H13), C13'(H13'), C14(H14),
 C14'(H14'), C15(H15), C15'(H15'), C16(H16), C16'(H16')
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.32699(2) 0.74739(2) 0.35361(2) 0.02032(8) Uani 1 1 d . . . . .
Cl1 Cl 0.15788(9) 0.66267(7) 0.39673(4) 0.0265(2) Uani 1 1 d . . . . .
P1 P 0.42820(10) 0.61699(7) 0.32671(4) 0.0195(2) Uani 1 1 d . . . . .
O1 O 0.5629(2) 0.64036(18) 0.29396(10) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.4816(2) 0.55559(17) 0.37591(10) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.2834(3) 0.5463(2) 0.24164(15) 0.0190(8) Uani 1 1 d . . . . .
C1' C 0.2794(4) 0.6430(3) 0.22117(15) 0.0208(8) Uani 1 1 d . . . . .
C2 C 0.3455(4) 0.5256(2) 0.28988(15) 0.0203(8) Uani 1 1 d . . . . .
C2' C 0.1866(4) 0.7028(3) 0.24084(16) 0.0252(9) Uani 1 1 d . . . . .
H2' H 0.1276 0.6823 0.2680 0.030 Uiso 1 1 calc R . . . .
C3 C 0.3400(4) 0.4349(3) 0.31027(17) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.3820 0.4212 0.3434 0.037 Uiso 1 1 calc R . . . .
C3' C 0.1764(5) 0.7938(3) 0.22179(17) 0.0320(10) Uani 1 1 d . . . . .
H3' H 0.1116 0.8344 0.2363 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2756(4) 0.3667(3) 0.28332(19) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.2721 0.3063 0.2981 0.039 Uiso 1 1 calc R . . . .
C4' C 0.2604(4) 0.8239(3) 0.18224(18) 0.0338(10) Uani 1 1 d . . . . .
H4' H 0.2532 0.8854 0.1694 0.041 Uiso 1 1 calc R . . . .
C5 C 0.1438(4) 0.3155(3) 0.20549(18) 0.0317(10) Uani 1 1 d . . . . .
H5 H 0.1369 0.2552 0.2202 0.038 Uiso 1 1 calc R . . . .
C5' C 0.4440(5) 0.7933(3) 0.11934(19) 0.0381(11) Uani 1 1 d . . . . .
H5' H 0.4366 0.8543 0.1056 0.046 Uiso 1 1 calc R . . . .
C6 C 0.0859(4) 0.3333(3) 0.15757(18) 0.0348(11) Uani 1 1 d . . . . .
H6 H 0.0390 0.2862 0.1390 0.042 Uiso 1 1 calc R . . . .
C6' C 0.5371(4) 0.7361(3) 0.09918(18) 0.0405(11) Uani 1 1 d . . . . .
H6' H 0.5954 0.7571 0.0719 0.049 Uiso 1 1 calc R . . . .
C7 C 0.0964(4) 0.4221(3) 0.13604(18) 0.0345(11) Uani 1 1 d . . . . .
H7 H 0.0585 0.4344 0.1020 0.041 Uiso 1 1 calc R . . . .
C7' C 0.5481(4) 0.6436(3) 0.11898(18) 0.0364(11) Uani 1 1 d . . . . .
H7' H 0.6135 0.6032 0.1047 0.044 Uiso 1 1 calc R . . . .
C8 C 0.1593(4) 0.4910(3) 0.16249(16) 0.0292(9) Uani 1 1 d . . . . .
H8 H 0.1628 0.5510 0.1471 0.035 Uiso 1 1 calc R . . . .
C8' C 0.4657(4) 0.6137(3) 0.15783(16) 0.0291(9) Uani 1 1 d . . . . .
H8' H 0.4732 0.5520 0.1705 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2188(4) 0.4754(3) 0.21191(16) 0.0232(9) Uani 1 1 d . . . . .
C9' C 0.3679(4) 0.6730(2) 0.18009(16) 0.0224(9) Uani 1 1 d . . . . .
C10 C 0.2141(4) 0.3840(3) 0.23406(16) 0.0247(9) Uani 1 1 d . . . . .
C10' C 0.3573(4) 0.7643(3) 0.16047(16) 0.0289(9) Uani 1 1 d . . . . .
C11 C 0.7512(3) 0.5890(3) 0.34824(16) 0.0213(8) Uani 1 1 d . . . . .
C11' C 0.6933(4) 0.6212(3) 0.39919(14) 0.0206(8) Uani 1 1 d . . . . .
C12 C 0.6849(4) 0.5948(2) 0.29886(15) 0.0216(8) Uani 1 1 d . . . . .
C12' C 0.5600(4) 0.6043(3) 0.41265(15) 0.0214(9) Uani 1 1 d . . . . .
C13 C 0.7455(4) 0.5667(3) 0.25176(17) 0.0287(10) Uani 1 1 d . . . . .
H13 H 0.6989 0.5711 0.2188 0.034 Uiso 1 1 calc R . . . .
C13' C 0.5047(4) 0.6307(3) 0.46029(15) 0.0260(9) Uani 1 1 d . . . . .
H13' H 0.4146 0.6166 0.4682 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8726(4) 0.5325(3) 0.25273(18) 0.0317(10) Uani 1 1 d . . . . .
H14 H 0.9134 0.5118 0.2206 0.038 Uiso 1 1 calc R . . . .
C14' C 0.5827(4) 0.6783(3) 0.49670(15) 0.0308(10) Uani 1 1 d . . . . .
H14' H 0.5455 0.6990 0.5295 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9408(4) 0.5281(3) 0.30026(17) 0.0306(10) Uani 1 1 d . . . . .
H15 H 1.0297 0.5062 0.3008 0.037 Uiso 1 1 calc R . . . .
C15' C 0.7162(4) 0.6958(3) 0.48509(16) 0.0277(9) Uani 1 1 d . . . . .
H15' H 0.7701 0.7271 0.5105 0.033 Uiso 1 1 calc R . . . .
C16 C 0.8806(4) 0.5554(3) 0.34721(19) 0.0297(10) Uani 1 1 d . . . . .
H16 H 0.9290 0.5511 0.3798 0.036 Uiso 1 1 calc R . . . .
C16' C 0.7699(4) 0.6682(3) 0.43730(15) 0.0258(9) Uani 1 1 d . . . . .
H16' H 0.8606 0.6812 0.4299 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4133(4) 0.8817(3) 0.36875(17) 0.0282(10) Uani 1 1 d . . . . .
C18 C 0.2744(4) 0.8909(3) 0.37237(17) 0.0298(10) Uani 1 1 d . . . . .
H18A H 0.2303 0.9267 0.3437 0.036 Uiso 1 1 calc R . . . .
H18B H 0.2374 0.9027 0.4084 0.036 Uiso 1 1 calc R . . . .
C19 C 0.4593(4) 0.8427(3) 0.31971(17) 0.0327(10) Uani 1 1 d . . . . .
H19A H 0.5540 0.8241 0.3187 0.039 Uiso 1 1 calc R . . . .
H19B H 0.4293 0.8736 0.2865 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5024(5) 0.8919(3) 0.41569(19) 0.0415(12) Uani 1 1 d . . . . .
H20A H 0.5605 0.9454 0.4104 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.5565 0.8361 0.4196 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.4488 0.9010 0.4480 0.062 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3583(9) . ?
Pd1 P1 2.2478(10) . ?
Pd1 C17 2.162(4) . ?
Pd1 C18 2.195(4) . ?
Pd1 C19 2.096(4) . ?
P1 O1 1.619(3) . ?
P1 O2 1.610(3) . ?
P1 C2 1.815(4) . ?
O1 C12 1.398(5) . ?
O2 C12' 1.401(4) . ?
C1 C1' 1.492(5) . ?
C1 C2 1.391(5) . ?
C1 C9 1.424(5) . ?
C1' C2' 1.365(5) . ?
C1' C9' 1.427(5) . ?
C2 C3 1.409(5) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.406(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.371(6) . ?
C4 H4 0.9500 . ?
C4 C10 1.401(6) . ?
C4' H4' 0.9500 . ?
C4' C10' 1.411(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(6) . ?
C5 C10 1.412(5) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.349(6) . ?
C5' C10' 1.413(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(6) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.432(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(6) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.349(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.420(5) . ?
C9 C10 1.435(5) . ?
C9' C10' 1.414(5) . ?
C11 C11' 1.477(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.390(5) . ?
C11' C12' 1.404(5) . ?
C11' C16' 1.402(5) . ?
C12 C13 1.388(5) . ?
C12' C13' 1.369(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(6) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(6) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.397(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.371(5) . ?
C16 H16 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.407(6) . ?
C17 C19 1.427(6) . ?
C17 C20 1.484(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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 Pd1 Cl1 91.55(4) . . ?
C17 Pd1 Cl1 132.62(11) . . ?
C17 Pd1 P1 128.72(12) . . ?
C17 Pd1 C18 37.67(15) . . ?
C18 Pd1 Cl1 102.74(11) . . ?
C18 Pd1 P1 165.51(11) . . ?
C19 Pd1 Cl1 170.18(13) . . ?
C19 Pd1 P1 98.27(13) . . ?
C19 Pd1 C17 39.12(16) . . ?
C19 Pd1 C18 67.46(16) . . ?
O1 P1 Pd1 110.80(10) . . ?
O1 P1 C2 106.24(16) . . ?
O2 P1 Pd1 112.71(10) . . ?
O2 P1 O1 102.85(14) . . ?
O2 P1 C2 97.96(15) . . ?
C2 P1 Pd1 123.82(12) . . ?
C12 O1 P1 126.3(2) . . ?
C12' O2 P1 114.3(2) . . ?
C2 C1 C1' 120.8(3) . . ?
C2 C1 C9 120.2(3) . . ?
C9 C1 C1' 119.0(3) . . ?
C2' C1' C1 119.3(3) . . ?
C2' C1' C9' 119.6(3) . . ?
C9' C1' C1 121.1(3) . . ?
C1 C2 P1 119.3(3) . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 P1 120.9(3) . . ?
C1' C2' H2' 119.3 . . ?
C1' C2' C3' 121.5(4) . . ?
C3' C2' H2' 119.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2' C3' H3' 120.1 . . ?
C4' C3' C2' 119.8(4) . . ?
C4' C3' H3' 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C10 121.1(4) . . ?
C10 C4 H4 119.5 . . ?
C3' C4' H4' 119.7 . . ?
C3' C4' C10' 120.6(4) . . ?
C10' C4' H4' 119.7 . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C10 121.9(4) . . ?
C10 C5 H5 119.0 . . ?
C6' C5' H5' 119.4 . . ?
C6' C5' C10' 121.2(4) . . ?
C10' C5' H5' 119.4 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C5' C6' H6' 120.0 . . ?
C5' C6' C7' 119.9(4) . . ?
C7' C6' H6' 120.0 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C6' C7' H7' 119.9 . . ?
C8' C7' C6' 120.2(4) . . ?
C8' C7' H7' 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7' C8' H8' 119.5 . . ?
C7' C8' C9' 120.9(4) . . ?
C9' C8' H8' 119.5 . . ?
C1 C9 C10 118.5(3) . . ?
C8 C9 C1 122.9(4) . . ?
C8 C9 C10 118.6(4) . . ?
C8' C9' C1' 122.1(3) . . ?
C10' C9' C1' 119.1(3) . . ?
C10' C9' C8' 118.8(3) . . ?
C4 C10 C5 122.7(4) . . ?
C4 C10 C9 119.3(4) . . ?
C5 C10 C9 117.9(4) . . ?
C4' C10' C5' 121.7(4) . . ?
C4' C10' C9' 119.3(4) . . ?
C5' C10' C9' 119.0(4) . . ?
C12 C11 C11' 123.4(3) . . ?
C16 C11 C11' 119.8(4) . . ?
C16 C11 C12 116.7(4) . . ?
C12' C11' C11 121.9(3) . . ?
C16' C11' C11 121.5(3) . . ?
C16' C11' C12' 116.5(3) . . ?
O1 C12 C11 121.5(3) . . ?
C13 C12 O1 116.7(3) . . ?
C13 C12 C11 121.3(4) . . ?
O2 C12' C11' 117.9(3) . . ?
C13' C12' O2 118.8(3) . . ?
C13' C12' C11' 123.3(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12' C13' H13' 120.7 . . ?
C12' C13' C14' 118.7(4) . . ?
C14' C13' H13' 120.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13' C14' H14' 120.0 . . ?
C13' C14' C15' 119.9(4) . . ?
C15' C14' H14' 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14' C15' H15' 119.8 . . ?
C16' C15' C14' 120.5(4) . . ?
C16' C15' H15' 119.8 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C11' C16' H16' 119.4 . . ?
C15' C16' C11' 121.1(4) . . ?
C15' C16' H16' 119.4 . . ?
C18 C17 Pd1 72.4(2) . . ?
C18 C17 C19 114.6(4) . . ?
C18 C17 C20 122.6(4) . . ?
C19 C17 Pd1 68.0(2) . . ?
C19 C17 C20 121.5(4) . . ?
C20 C17 Pd1 118.1(3) . . ?
Pd1 C18 H18A 116.6 . . ?
Pd1 C18 H18B 116.6 . . ?
C17 C18 Pd1 69.9(2) . . ?
C17 C18 H18A 116.6 . . ?
C17 C18 H18B 116.6 . . ?
H18A C18 H18B 113.7 . . ?
Pd1 C19 H19A 116.3 . . ?
Pd1 C19 H19B 116.3 . . ?
C17 C19 Pd1 72.9(2) . . ?
C17 C19 H19A 116.3 . . ?
C17 C19 H19B 116.3 . . ?
H19A C19 H19B 113.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Pd1 P1 O1 C12 137.7(3) . . . . ?
Pd1 P1 O2 C12' -51.6(2) . . . . ?
Pd1 P1 C2 C1 56.8(3) . . . . ?
Pd1 P1 C2 C3 -121.3(3) . . . . ?
P1 O1 C12 C11 -57.6(4) . . . . ?
P1 O1 C12 C13 130.7(3) . . . . ?
P1 O2 C12' C11' -79.1(4) . . . . ?
P1 O2 C12' C13' 102.8(4) . . . . ?
P1 C2 C3 C4 178.5(3) . . . . ?
O1 P1 O2 C12' 67.8(3) . . . . ?
O1 P1 C2 C1 -73.0(3) . . . . ?
O1 P1 C2 C3 108.9(3) . . . . ?
O1 C12 C13 C14 171.6(3) . . . . ?
O2 P1 O1 C12 17.0(3) . . . . ?
O2 P1 C2 C1 -179.0(3) . . . . ?
O2 P1 C2 C3 2.9(3) . . . . ?
O2 C12' C13' C14' 179.6(3) . . . . ?
C1 C1' C2' C3' -178.2(4) . . . . ?
C1 C1' C9' C8' -1.7(6) . . . . ?
C1 C1' C9' C10' 177.6(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C9 C10 C4 -1.5(5) . . . . ?
C1 C9 C10 C5 176.8(3) . . . . ?
C1' C1 C2 P1 -2.5(5) . . . . ?
C1' C1 C2 C3 175.6(4) . . . . ?
C1' C1 C9 C8 4.5(5) . . . . ?
C1' C1 C9 C10 -175.1(3) . . . . ?
C1' C2' C3' C4' 0.6(7) . . . . ?
C1' C9' C10' C4' 0.6(6) . . . . ?
C1' C9' C10' C5' -179.2(4) . . . . ?
C2 P1 O1 C12 -85.4(3) . . . . ?
C2 P1 O2 C12' 176.5(2) . . . . ?
C2 C1 C1' C2' -80.8(5) . . . . ?
C2 C1 C1' C9' 101.4(4) . . . . ?
C2 C1 C9 C8 -177.5(4) . . . . ?
C2 C1 C9 C10 2.9(5) . . . . ?
C2 C3 C4 C10 0.9(6) . . . . ?
C2' C1' C9' C8' -179.5(4) . . . . ?
C2' C1' C9' C10' -0.1(5) . . . . ?
C2' C3' C4' C10' -0.1(7) . . . . ?
C3 C4 C10 C5 -178.6(4) . . . . ?
C3 C4 C10 C9 -0.4(6) . . . . ?
C3' C4' C10' C5' 179.4(4) . . . . ?
C3' C4' C10' C9' -0.4(6) . . . . ?
C5 C6 C7 C8 -2.0(7) . . . . ?
C5' C6' C7' C8' -0.2(7) . . . . ?
C6 C5 C10 C4 -179.4(4) . . . . ?
C6 C5 C10 C9 2.4(6) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C6' C5' C10' C4' 179.3(4) . . . . ?
C6' C5' C10' C9' -0.9(6) . . . . ?
C6' C7' C8' C9' -0.6(7) . . . . ?
C7 C8 C9 C1 -178.6(4) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C7' C8' C9' C1' 179.9(4) . . . . ?
C7' C8' C9' C10' 0.6(6) . . . . ?
C8 C9 C10 C4 178.9(4) . . . . ?
C8 C9 C10 C5 -2.8(5) . . . . ?
C8' C9' C10' C4' 179.9(4) . . . . ?
C8' C9' C10' C5' 0.1(5) . . . . ?
C9 C1 C1' C2' 97.1(4) . . . . ?
C9 C1 C1' C9' -80.6(5) . . . . ?
C9 C1 C2 P1 179.5(3) . . . . ?
C9 C1 C2 C3 -2.3(5) . . . . ?
C9' C1' C2' C3' -0.4(6) . . . . ?
C10 C5 C6 C7 0.0(6) . . . . ?
C10' C5' C6' C7' 0.9(6) . . . . ?
C11 C11' C12' O2 -0.2(5) . . . . ?
C11 C11' C12' C13' 177.8(4) . . . . ?
C11 C11' C16' C15' -178.3(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C11' C11 C12 O1 6.3(5) . . . . ?
C11' C11 C12 C13 177.6(4) . . . . ?
C11' C11 C16 C15 -177.3(4) . . . . ?
C11' C12' C13' C14' 1.6(6) . . . . ?
C12 C11 C11' C12' 42.3(6) . . . . ?
C12 C11 C11' C16' -139.4(4) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C12' C11' C16' C15' 0.1(6) . . . . ?
C12' C13' C14' C15' -2.1(6) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C13' C14' C15' C16' 1.6(6) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14' C15' C16' C11' -0.6(6) . . . . ?
C16 C11 C11' C12' -141.4(4) . . . . ?
C16 C11 C11' C16' 36.9(5) . . . . ?
C16 C11 C12 O1 -170.1(3) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
C16' C11' C12' O2 -178.6(3) . . . . ?
C16' C11' C12' C13' -0.5(6) . . . . ?
C18 C17 C19 Pd1 -57.1(3) . . . . ?
C19 C17 C18 Pd1 54.7(3) . . . . ?
C20 C17 C18 Pd1 -112.5(4) . . . . ?
C20 C17 C19 Pd1 110.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.557 -0.250 0.000 527.7 5.2 ?
2 -0.594 0.250 0.500 527.7 5.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ljh130062_off_fa
_database_code_depnum_ccdc_archive 'CCDC 1416472'
_audit_update_record             
;
2015-08-02 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2014-06-11
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H32 Cl O2 P Pd'
_chemical_formula_sum            'C38 H32 Cl O2 P Pd'
_chemical_formula_weight         693.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H32 O2 P1 Cl1 Pd1'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4401(2)
_cell_length_b                   16.7063(3)
_cell_length_c                   16.3663(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.6112(16)
_cell_angle_gamma                90
_cell_volume                     3127.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28040
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.0470
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.458
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   33.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   92.0000   64.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   86.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   89.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   19.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   79.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   44.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -68.0000  -62.9450 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   51.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -91.0000  171.5865 64

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   61.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -111.0000 -140.0391 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   57.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -104.0000   78.4715 58

#__ type_ start__ end____ width___ exp.time_
  9 omega  -85.00   18.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -38.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 10 omega  -68.00   44.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 11 omega  -65.00   37.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -38.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega  -65.00   37.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega    0.00   55.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       10.4695 -103.0000   92.3929 55

#__ type_ start__ end____ width___ exp.time_
 14 omega    7.00   61.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -111.0000 -140.0391 54
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0249891000
_diffrn_orient_matrix_UB_12      0.0386838000
_diffrn_orient_matrix_UB_13      0.0034000000
_diffrn_orient_matrix_UB_21      0.0042150000
_diffrn_orient_matrix_UB_22      0.0050818000
_diffrn_orient_matrix_UB_23      -0.0429099000
_diffrn_orient_matrix_UB_31      -0.0565923000
_diffrn_orient_matrix_UB_32      -0.0167031000
_diffrn_orient_matrix_UB_33      -0.0051860000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                12583
_reflns_number_total             15384
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 5230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.056(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         15384
_refine_ls_number_restraints     826
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.5381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42A) = Uanis(C42B)
Uanis(C40A) = Uanis(C40B)
Uanis(C41A) = Uanis(C41B)
Uanis(Pd2A) = Uanis(Pd2B)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Pd2B)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(Pd2A)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C40A(H40A,H40B), C40B(H40C,H40D), C41A(H41A,
 H41B), C41B(H41C,H41D)
5.b Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6),
 C6'(H6'), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C14(H14), C14'(H14'), C15(H15),
 C15'(H15'), C16(H16), C16'(H16'), C23'(H23'), C24(H24), C24'(H24'), C25(H25),
 C25'(H25'), C26(H26), C26'(H26'), C27(H27), C27'(H27'), C28(H28), C28'(H28'),
 C29(H29), C29'(H29'), C35(H35), C35'(H35'), C36(H36), C36'(H36'), C37(H37),
 C37'(H37')
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17'(H17D,H17E,H17F), C21(H21A,H21B,H21C), C38(H38A,H38B,
 H38C), C38'(H38D,H38E,H38F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.75067(3) 0.49805(2) 0.66716(2) 0.02920(8) Uani 1 1 d . . . . .
Pd2A Pd 0.2911(2) 0.50772(19) 0.17284(17) 0.0250(3) Uani 0.537(3) 1 d . . P A 1
Pd2B Pd 0.3252(2) 0.5130(2) 0.1661(2) 0.0250(3) Uani 0.463(3) 1 d . . P A 2
Cl1 Cl 0.71788(11) 0.36156(7) 0.63371(7) 0.0380(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34843(10) 0.37484(6) 0.14412(7) 0.0366(3) Uani 1 1 d . . . . .
P1 P 0.80900(9) 0.53199(6) 0.54184(6) 0.0249(2) Uani 1 1 d . . . . .
P2 P 0.24114(10) 0.53401(6) 0.04225(6) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.7108(2) 0.53051(16) 0.47065(16) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.8532(2) 0.62422(17) 0.54062(17) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.1961(2) 0.62586(16) 0.03332(17) 0.0269(6) Uani 1 1 d . . . . .
O4 O 0.3295(2) 0.52453(15) -0.03270(16) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.9321(4) 0.4373(3) 0.4231(3) 0.0267(9) Uani 1 1 d . . . . .
C1' C 0.8293(4) 0.4311(3) 0.3661(3) 0.0317(10) Uani 1 1 d . . . . .
C2 C 0.9266(4) 0.4749(2) 0.4982(2) 0.0271(9) Uani 1 1 d . . . . .
C2' C 0.7489(4) 0.3716(3) 0.3793(3) 0.0417(12) Uani 1 1 d . . . . .
H2' H 0.7595 0.3364 0.4227 0.050 Uiso 1 1 calc R . . . .
C3 C 1.0238(4) 0.4698(3) 0.5536(3) 0.0309(10) Uani 1 1 d . . . . .
H3 H 1.0189 0.4942 0.6045 0.037 Uiso 1 1 calc R . . . .
C3' C 0.6501(4) 0.3634(4) 0.3272(4) 0.0572(15) Uani 1 1 d . . . . .
H3' H 0.5960 0.3229 0.3366 0.069 Uiso 1 1 calc R . . . .
C4 C 1.1224(4) 0.4304(3) 0.5337(3) 0.0325(10) Uani 1 1 d . . . . .
H4 H 1.1835 0.4273 0.5715 0.039 Uiso 1 1 calc R . . . .
C4' C 0.6343(5) 0.4145(4) 0.2636(4) 0.0609(16) Uani 1 1 d . . . . .
H4' H 0.5692 0.4084 0.2296 0.073 Uiso 1 1 calc R . . . .
C5 C 1.2370(4) 0.3538(3) 0.4329(3) 0.0381(11) Uani 1 1 d . . . . .
H5 H 1.2985 0.3488 0.4702 0.046 Uiso 1 1 calc R . . . .
C5' C 0.6990(5) 0.5330(4) 0.1837(3) 0.0647(17) Uani 1 1 d . . . . .
H5' H 0.6336 0.5289 0.1497 0.078 Uiso 1 1 calc R . . . .
C6 C 1.2480(4) 0.3225(3) 0.3572(3) 0.0445(12) Uani 1 1 d . . . . .
H6 H 1.3167 0.2966 0.3428 0.053 Uiso 1 1 calc R . . . .
C6' C 0.7772(6) 0.5925(5) 0.1707(3) 0.0669(17) Uani 1 1 d . . . . .
H6' H 0.7645 0.6289 0.1286 0.080 Uiso 1 1 calc R . . . .
C7 C 1.1560(4) 0.3290(3) 0.3005(3) 0.0440(12) Uani 1 1 d . . . . .
H7 H 1.1647 0.3088 0.2479 0.053 Uiso 1 1 calc R . . . .
C7' C 0.8764(5) 0.5994(4) 0.2202(3) 0.0558(15) Uani 1 1 d . . . . .
H7' H 0.9303 0.6398 0.2104 0.067 Uiso 1 1 calc R . . . .
C8 C 1.0537(4) 0.3648(3) 0.3218(3) 0.0353(10) Uani 1 1 d . . . . .
H8 H 0.9924 0.3671 0.2840 0.042 Uiso 1 1 calc R . . . .
C8' C 0.8948(5) 0.5469(3) 0.2833(3) 0.0427(12) Uani 1 1 d . . . . .
H8' H 0.9614 0.5523 0.3159 0.051 Uiso 1 1 calc R . . . .
C9 C 1.0388(4) 0.3985(2) 0.4001(3) 0.0278(9) Uani 1 1 d . . . . .
C9' C 0.8149(4) 0.4846(3) 0.3000(2) 0.0367(11) Uani 1 1 d . . . . .
C10 C 1.1344(4) 0.3937(3) 0.4561(3) 0.0294(9) Uani 1 1 d . . . . .
C10' C 0.7144(4) 0.4765(4) 0.2480(3) 0.0493(14) Uani 1 1 d . . . . .
C11 C 0.6417(4) 0.6649(3) 0.4536(3) 0.0316(9) Uani 1 1 d . . . . .
C11' C 0.7595(4) 0.6911(3) 0.4273(3) 0.0312(10) Uani 1 1 d . . . . .
C12 C 0.6193(4) 0.5862(3) 0.4759(2) 0.0277(9) Uani 1 1 d . . . . .
C12' C 0.8609(4) 0.6700(3) 0.4692(3) 0.0301(9) Uani 1 1 d . . . . .
C13 C 0.5092(4) 0.5580(3) 0.4969(3) 0.0320(10) Uani 1 1 d . . . . .
C13' C 0.9700(4) 0.7003(3) 0.4489(3) 0.0393(11) Uani 1 1 d . . . . .
C14 C 0.4189(4) 0.6141(3) 0.4974(3) 0.0408(11) Uani 1 1 d . . . . .
H14 H 0.3443 0.5979 0.5121 0.049 Uiso 1 1 calc R . . . .
C14' C 0.9753(5) 0.7506(3) 0.3814(3) 0.0486(13) Uani 1 1 d . . . . .
H14' H 1.0473 0.7710 0.3657 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4373(4) 0.6927(3) 0.4767(3) 0.0475(13) Uani 1 1 d . . . . .
H15 H 0.3754 0.7289 0.4776 0.057 Uiso 1 1 calc R . . . .
C15' C 0.8771(5) 0.7708(3) 0.3375(3) 0.0512(13) Uani 1 1 d . . . . .
H15' H 0.8830 0.8043 0.2924 0.061 Uiso 1 1 calc R . . . .
C16 C 0.5474(4) 0.7184(3) 0.4544(3) 0.0430(12) Uani 1 1 d . . . . .
H16 H 0.5589 0.7716 0.4398 0.052 Uiso 1 1 calc R . . . .
C16' C 0.7699(5) 0.7417(3) 0.3601(3) 0.0445(12) Uani 1 1 d . . . . .
H16' H 0.7035 0.7559 0.3301 0.053 Uiso 1 1 calc R . . . .
C17 C 0.4904(4) 0.4714(3) 0.5142(3) 0.0380(11) Uani 1 1 d . . . . .
H17A H 0.5090 0.4405 0.4666 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.4102 0.4627 0.5283 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.5400 0.4552 0.5589 0.057 Uiso 1 1 calc GR . . . .
C17' C 1.0766(5) 0.6812(3) 0.5009(4) 0.0569(16) Uani 1 1 d . . . . .
H17D H 1.0611 0.6941 0.5569 0.085 Uiso 1 1 calc GR . . . .
H17E H 1.1419 0.7122 0.4824 0.085 Uiso 1 1 calc GR . . . .
H17F H 1.0945 0.6253 0.4964 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.6859(4) 0.5767(3) 0.7604(3) 0.0372(11) Uani 1 1 d . . . . .
C19 C 0.7848(4) 0.6090(3) 0.7221(3) 0.0404(11) Uani 1 1 d . . . . .
H19A H 0.8554 0.6125 0.7552 0.048 Uiso 1 1 calc R . . . .
H19B H 0.7715 0.6559 0.6883 0.048 Uiso 1 1 calc R . . . .
C20 C 0.6977(5) 0.5032(3) 0.7963(3) 0.0476(11) Uani 1 1 d . . . . .
H20A H 0.6260 0.4756 0.8103 0.057 Uiso 1 1 calc R . . . .
H20B H 0.7593 0.4976 0.8370 0.057 Uiso 1 1 calc R . . . .
C21 C 0.5669(5) 0.6135(4) 0.7439(3) 0.0542(14) Uani 1 1 d . . . . .
H21A H 0.5602 0.6275 0.6871 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.5580 0.6608 0.7767 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.5070 0.5756 0.7574 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.0910(4) 0.4445(2) -0.0680(3) 0.0250(9) Uani 1 1 d . . . . .
C22' C 0.1618(4) 0.4617(2) -0.1421(2) 0.0261(9) Uani 1 1 d . . . . .
C23 C 0.1181(4) 0.4729(2) 0.0097(2) 0.0269(9) Uani 1 1 d . . . . .
C23' C 0.1279(4) 0.5230(3) -0.1923(2) 0.0315(10) Uani 1 1 d . . . . .
H23' H 0.0619 0.5527 -0.1793 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0422(4) 0.4588(3) 0.0763(3) 0.0349(10) Uani 1 1 d . . . . .
H24 H 0.0629 0.4774 0.1280 0.042 Uiso 1 1 calc R . . . .
C24' C 0.1909(4) 0.5424(3) -0.2637(3) 0.0389(11) Uani 1 1 d . . . . .
H24' H 0.1663 0.5844 -0.2970 0.047 Uiso 1 1 calc R . . . .
C25 C -0.0597(4) 0.4187(3) 0.0656(3) 0.0365(11) Uani 1 1 d . . . . .
H25 H -0.1095 0.4116 0.1095 0.044 Uiso 1 1 calc R . . . .
C25' C 0.2871(4) 0.4994(3) -0.2832(2) 0.0369(9) Uani 1 1 d . . . . .
H25' H 0.3291 0.5131 -0.3296 0.044 Uiso 1 1 calc R . . . .
C26 C -0.1963(4) 0.3438(3) -0.0240(3) 0.0377(11) Uani 1 1 d . . . . .
H26 H -0.2463 0.3357 0.0196 0.045 Uiso 1 1 calc R . . . .
C26' C 0.4255(4) 0.3887(3) -0.2535(3) 0.0376(11) Uani 1 1 d . . . . .
H26' H 0.4689 0.4021 -0.2993 0.045 Uiso 1 1 calc R . . . .
C27 C -0.2243(4) 0.3139(3) -0.0982(4) 0.0415(12) Uani 1 1 d . . . . .
H27 H -0.2934 0.2853 -0.1050 0.050 Uiso 1 1 calc R . . . .
C27' C 0.4592(4) 0.3271(3) -0.2072(3) 0.0429(12) Uani 1 1 d . . . . .
H27' H 0.5253 0.2980 -0.2214 0.051 Uiso 1 1 calc R . . . .
C28 C -0.1509(4) 0.3253(3) -0.1652(3) 0.0407(11) Uani 1 1 d . . . . .
H28 H -0.1717 0.3046 -0.2161 0.049 Uiso 1 1 calc R . . . .
C28' C 0.3966(4) 0.3054(3) -0.1375(3) 0.0392(11) Uani 1 1 d . . . . .
H28' H 0.4212 0.2623 -0.1058 0.047 Uiso 1 1 calc R . . . .
C29 C -0.0484(4) 0.3669(3) -0.1558(3) 0.0327(10) Uani 1 1 d . . . . .
H29 H 0.0001 0.3739 -0.2005 0.039 Uiso 1 1 calc R . . . .
C29' C 0.2988(4) 0.3480(3) -0.1161(3) 0.0314(10) Uani 1 1 d . . . . .
H29' H 0.2572 0.3331 -0.0701 0.038 Uiso 1 1 calc R . . . .
C30 C -0.0150(4) 0.3996(2) -0.0789(3) 0.0281(9) Uani 1 1 d . . . . .
C30' C 0.2604(4) 0.4143(2) -0.1635(2) 0.0259(9) Uani 1 1 d . . . . .
C31 C -0.0912(4) 0.3875(2) -0.0120(3) 0.0322(10) Uani 1 1 d . . . . .
C31' C 0.3249(4) 0.4342(3) -0.2345(3) 0.0312(10) Uani 1 1 d . . . . .
C32 C 0.2771(4) 0.6797(2) -0.0893(3) 0.0286(9) Uani 1 1 d . . . . .
C32' C 0.3965(4) 0.6569(2) -0.0637(3) 0.0277(9) Uani 1 1 d . . . . .
C33 C 0.1797(4) 0.6621(2) -0.0432(3) 0.0278(9) Uani 1 1 d . . . . .
C33' C 0.4223(4) 0.5796(2) -0.0377(2) 0.0256(9) Uani 1 1 d . . . . .
C34 C 0.0669(4) 0.6853(3) -0.0645(3) 0.0349(10) Uani 1 1 d . . . . .
C34' C 0.5343(4) 0.5521(2) -0.0217(3) 0.0267(9) Uani 1 1 d . . . . .
C35 C 0.0536(5) 0.7262(3) -0.1389(3) 0.0440(12) Uani 1 1 d . . . . .
H35 H -0.0207 0.7421 -0.1559 0.053 Uiso 1 1 calc R . . . .
C35' C 0.6246(4) 0.6076(3) -0.0293(3) 0.0348(10) Uani 1 1 d . . . . .
H35' H 0.7012 0.5915 -0.0193 0.042 Uiso 1 1 calc R . . . .
C36 C 0.1479(5) 0.7433(3) -0.1873(3) 0.0449(12) Uani 1 1 d . . . . .
H36 H 0.1367 0.7697 -0.2368 0.054 Uiso 1 1 calc R . . . .
C36' C 0.6024(4) 0.6861(3) -0.0515(3) 0.0368(11) Uani 1 1 d . . . . .
H36' H 0.6638 0.7225 -0.0541 0.044 Uiso 1 1 calc R . . . .
C37 C 0.2589(4) 0.7214(3) -0.1627(3) 0.0378(11) Uani 1 1 d . . . . .
H37 H 0.3225 0.7344 -0.1952 0.045 Uiso 1 1 calc R . . . .
C37' C 0.4907(4) 0.7107(3) -0.0696(3) 0.0345(10) Uani 1 1 d . . . . .
H37' H 0.4772 0.7633 -0.0859 0.041 Uiso 1 1 calc R . . . .
C38 C -0.0341(4) 0.6703(3) -0.0087(4) 0.0506(14) Uani 1 1 d . . . . .
H38A H -0.0433 0.6138 -0.0006 0.076 Uiso 1 1 calc GR . . . .
H38B H -0.1042 0.6919 -0.0328 0.076 Uiso 1 1 calc GR . . . .
H38C H -0.0194 0.6958 0.0430 0.076 Uiso 1 1 calc GR . . . .
C38' C 0.5571(4) 0.4660(3) -0.0026(3) 0.0376(11) Uani 1 1 d . . . . .
H38D H 0.5091 0.4497 0.0422 0.056 Uiso 1 1 calc GR . . . .
H38E H 0.6380 0.4591 0.0121 0.056 Uiso 1 1 calc GR . . . .
H38F H 0.5389 0.4339 -0.0497 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.3273(4) 0.5873(3) 0.2744(3) 0.0317(9) Uani 1 1 d . . . . .
C40A C 0.3201(8) 0.5107(5) 0.3059(4) 0.0347(15) Uani 0.537(3) 1 d . . P A 1
H40A H 0.2531 0.4991 0.3397 0.042 Uiso 0.537(3) 1 calc R . P A 1
H40B H 0.3924 0.4872 0.3261 0.042 Uiso 0.537(3) 1 calc R . P A 1
C40B C 0.3977(10) 0.5260(6) 0.2908(5) 0.0347(15) Uani 0.463(3) 1 d . . P A 2
H40C H 0.3708 0.4880 0.3312 0.042 Uiso 0.463(3) 1 calc R . P A 2
H40D H 0.4805 0.5379 0.2953 0.042 Uiso 0.463(3) 1 calc R . P A 2
C41A C 0.2359(8) 0.6152(5) 0.2254(5) 0.0359(14) Uani 0.537(3) 1 d . . P A 1
H41A H 0.2512 0.6634 0.1943 0.043 Uiso 0.537(3) 1 calc R . P A 1
H41B H 0.1589 0.6146 0.2497 0.043 Uiso 0.537(3) 1 calc R . P A 1
C41B C 0.3389(10) 0.6327(6) 0.2044(6) 0.0359(14) Uani 0.463(3) 1 d . . P A 2
H41C H 0.4142 0.6581 0.1967 0.043 Uiso 0.463(3) 1 calc R . P A 2
H41D H 0.2734 0.6672 0.1904 0.043 Uiso 0.463(3) 1 calc R . P A 2
C42A C 0.4471(8) 0.6302(6) 0.2727(6) 0.0459(17) Uani 0.537(3) 1 d . . P A 1
H42A H 0.5068 0.5944 0.2921 0.069 Uiso 0.537(3) 1 calc GR . P A 1
H42B H 0.4447 0.6767 0.3071 0.069 Uiso 0.537(3) 1 calc GR . P A 1
H42C H 0.4640 0.6461 0.2177 0.069 Uiso 0.537(3) 1 calc GR . P A 1
C42B C 0.2068(10) 0.5924(7) 0.3203(7) 0.0459(17) Uani 0.463(3) 1 d . . P A 2
H42D H 0.1462 0.6073 0.2822 0.069 Uiso 0.463(3) 1 calc GR . P A 2
H42E H 0.2121 0.6317 0.3629 0.069 Uiso 0.463(3) 1 calc GR . P A 2
H42F H 0.1888 0.5412 0.3436 0.069 Uiso 0.463(3) 1 calc GR . P A 2


_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 Cl1 2.3739(11) . ?
Pd1 P1 2.2368(11) . ?
Pd1 C18 2.152(4) . ?
Pd1 C19 2.095(4) . ?
Pd1 C20 2.206(4) . ?
Pd2A Cl2 2.363(3) . ?
Pd2A P2 2.250(3) . ?
Pd2A C39 2.166(5) . ?
Pd2A C40A 2.199(8) . ?
Pd2A C41A 2.091(9) . ?
Pd2B Cl2 2.352(4) . ?
Pd2B P2 2.262(4) . ?
Pd2B C39 2.164(5) . ?
Pd2B C40B 2.205(10) . ?
Pd2B C41B 2.100(10) . ?
P1 O1 1.610(3) . ?
P1 O2 1.622(3) . ?
P1 C2 1.804(4) . ?
P2 O3 1.625(3) . ?
P2 O4 1.606(3) . ?
P2 C23 1.814(4) . ?
O1 C12 1.403(5) . ?
O2 C12' 1.401(5) . ?
O3 C33 1.402(5) . ?
O4 C33' 1.408(5) . ?
C1 C1' 1.498(6) . ?
C1 C2 1.381(6) . ?
C1 C9 1.436(6) . ?
C1' C2' 1.374(7) . ?
C1' C9' 1.412(7) . ?
C2 C3 1.429(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.415(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(6) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.357(9) . ?
C4 H4 0.9300 . ?
C4 C10 1.418(6) . ?
C4' H4' 0.9300 . ?
C4' C10' 1.408(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.351(7) . ?
C5 C10 1.407(6) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.357(10) . ?
C5' C10' 1.422(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(7) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.391(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(7) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.370(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(6) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.413(7) . ?
C9 C10 1.422(6) . ?
C9' C10' 1.430(6) . ?
C11 C11' 1.485(6) . ?
C11 C12 1.390(6) . ?
C11 C16 1.401(6) . ?
C11' C12' 1.386(6) . ?
C11' C16' 1.394(6) . ?
C12 C13 1.391(6) . ?
C12' C13' 1.390(6) . ?
C13 C14 1.395(7) . ?
C13 C17 1.491(6) . ?
C13' C14' 1.389(7) . ?
C13' C17' 1.514(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(8) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.369(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(7) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.373(7) . ?
C16 H16 0.9300 . ?
C16' H16' 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18 C19 1.406(7) . ?
C18 C20 1.367(7) . ?
C18 C21 1.516(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C22' 1.493(6) . ?
C22 C23 1.389(6) . ?
C22 C30 1.435(6) . ?
C22' C23' 1.366(6) . ?
C22' C30' 1.426(6) . ?
C23 C24 1.421(6) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.417(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.355(7) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.356(7) . ?
C25 H25 0.9300 . ?
C25 C31 1.415(7) . ?
C25' H25' 0.9300 . ?
C25' C31' 1.416(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(7) . ?
C26 C31 1.420(6) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.334(7) . ?
C26' C31' 1.415(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(8) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.400(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(6) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.419(6) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.419(6) . ?
C30 C31 1.421(6) . ?
C30' C31' 1.423(6) . ?
C32 C32' 1.475(6) . ?
C32 C33 1.384(6) . ?
C32 C37 1.403(6) . ?
C32' C33' 1.391(6) . ?
C32' C37' 1.407(6) . ?
C33 C34 1.388(6) . ?
C33' C34' 1.383(6) . ?
C34 C35 1.403(7) . ?
C34 C38 1.501(7) . ?
C34' C35' 1.394(6) . ?
C34' C38' 1.496(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(7) . ?
C35' H35' 0.9300 . ?
C35' C36' 1.383(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(7) . ?
C36' H36' 0.9300 . ?
C36' C37' 1.372(7) . ?
C37 H37 0.9300 . ?
C37' H37' 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39 C40A 1.383(10) . ?
C39 C40B 1.328(11) . ?
C39 C41A 1.392(10) . ?
C39 C41B 1.381(11) . ?
C39 C42A 1.546(10) . ?
C39 C42B 1.579(12) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?

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 Pd1 Cl1 94.59(4) . . ?
C18 Pd1 Cl1 134.08(13) . . ?
C18 Pd1 P1 127.15(13) . . ?
C18 Pd1 C20 36.53(19) . . ?
C19 Pd1 Cl1 167.72(15) . . ?
C19 Pd1 P1 96.50(15) . . ?
C19 Pd1 C18 38.65(19) . . ?
C19 Pd1 C20 66.8(2) . . ?
C20 Pd1 Cl1 102.37(16) . . ?
C20 Pd1 P1 162.95(15) . . ?
P2 Pd2A Cl2 93.59(11) . . ?
C39 Pd2A Cl2 132.73(18) . . ?
C39 Pd2A P2 130.83(19) . . ?
C39 Pd2A C40A 36.9(3) . . ?
C40A Pd2A Cl2 100.3(3) . . ?
C40A Pd2A P2 165.9(3) . . ?
C41A Pd2A Cl2 166.9(3) . . ?
C41A Pd2A P2 98.5(3) . . ?
C41A Pd2A C39 38.1(3) . . ?
C41A Pd2A C40A 67.5(3) . . ?
P2 Pd2B Cl2 93.59(14) . . ?
C39 Pd2B Cl2 133.5(2) . . ?
C39 Pd2B P2 130.2(2) . . ?
C39 Pd2B C40B 35.4(3) . . ?
C40B Pd2B Cl2 101.3(3) . . ?
C40B Pd2B P2 165.0(3) . . ?
C41B Pd2B Cl2 166.4(3) . . ?
C41B Pd2B P2 98.6(3) . . ?
C41B Pd2B C39 37.7(3) . . ?
C41B Pd2B C40B 66.7(4) . . ?
O1 P1 Pd1 116.54(11) . . ?
O1 P1 O2 102.78(15) . . ?
O1 P1 C2 102.89(17) . . ?
O2 P1 Pd1 110.38(11) . . ?
O2 P1 C2 105.29(17) . . ?
C2 P1 Pd1 117.40(14) . . ?
O3 P2 Pd2A 110.30(14) . . ?
O3 P2 Pd2B 111.01(15) . . ?
O3 P2 C23 105.14(17) . . ?
O4 P2 Pd2A 123.41(12) . . ?
O4 P2 Pd2B 113.83(12) . . ?
O4 P2 O3 103.06(15) . . ?
O4 P2 C23 102.28(17) . . ?
C23 P2 Pd2A 110.97(15) . . ?
C23 P2 Pd2B 119.82(16) . . ?
C12 O1 P1 117.4(2) . . ?
C12' O2 P1 123.5(3) . . ?
C33 O3 P2 121.8(3) . . ?
C33' O4 P2 117.5(2) . . ?
C2 C1 C1' 122.9(4) . . ?
C2 C1 C9 119.0(4) . . ?
C9 C1 C1' 118.0(4) . . ?
C2' C1' C1 118.3(4) . . ?
C2' C1' C9' 120.4(4) . . ?
C9' C1' C1 121.3(4) . . ?
C1 C2 P1 129.3(3) . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 P1 111.0(3) . . ?
C1' C2' H2' 119.8 . . ?
C1' C2' C3' 120.5(5) . . ?
C3' C2' H2' 119.8 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0(6) . . ?
C4' C3' H3' 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C10 121.0(4) . . ?
C10 C4 H4 119.5 . . ?
C3' C4' H4' 119.3 . . ?
C3' C4' C10' 121.4(5) . . ?
C10' C4' H4' 119.3 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C10 121.1(5) . . ?
C10 C5 H5 119.4 . . ?
C6' C5' H5' 119.2 . . ?
C6' C5' C10' 121.7(5) . . ?
C10' C5' H5' 119.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(5) . . ?
C7 C6 H6 119.9 . . ?
C5' C6' H6' 119.8 . . ?
C5' C6' C7' 120.3(6) . . ?
C7' C6' H6' 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6' C7' H7' 119.9 . . ?
C8' C7' C6' 120.3(6) . . ?
C8' C7' H7' 119.9 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7' C8' H8' 119.3 . . ?
C7' C8' C9' 121.5(5) . . ?
C9' C8' H8' 119.3 . . ?
C8 C9 C1 121.9(4) . . ?
C8 C9 C10 117.7(4) . . ?
C10 C9 C1 120.4(4) . . ?
C1' C9' C8' 122.9(4) . . ?
C1' C9' C10' 118.9(5) . . ?
C8' C9' C10' 118.2(5) . . ?
C4 C10 C9 118.2(4) . . ?
C5 C10 C4 122.4(4) . . ?
C5 C10 C9 119.4(4) . . ?
C4' C10' C5' 123.1(5) . . ?
C4' C10' C9' 118.9(5) . . ?
C5' C10' C9' 118.0(5) . . ?
C12 C11 C11' 121.7(4) . . ?
C12 C11 C16 117.2(4) . . ?
C16 C11 C11' 121.1(4) . . ?
C12' C11' C11 122.7(4) . . ?
C12' C11' C16' 117.8(4) . . ?
C16' C11' C11 119.5(4) . . ?
C11 C12 O1 118.2(4) . . ?
C11 C12 C13 123.7(4) . . ?
C13 C12 O1 117.9(4) . . ?
C11' C12' O2 119.4(4) . . ?
C11' C12' C13' 122.6(4) . . ?
C13' C12' O2 117.6(4) . . ?
C12 C13 C14 116.6(4) . . ?
C12 C13 C17 120.5(4) . . ?
C14 C13 C17 122.8(4) . . ?
C12' C13' C17' 120.6(5) . . ?
C14' C13' C12' 117.2(5) . . ?
C14' C13' C17' 122.2(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.1 . . ?
C13' C14' H14' 119.2 . . ?
C15' C14' C13' 121.5(5) . . ?
C15' C14' H14' 119.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(5) . . ?
C16' C15' H15' 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C11' C16' H16' 119.7 . . ?
C15' C16' C11' 120.7(5) . . ?
C15' C16' H16' 119.7 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13' C17' H17D 109.5 . . ?
C13' C17' H17E 109.5 . . ?
C13' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 Pd1 68.5(3) . . ?
C19 C18 C21 119.3(5) . . ?
C20 C18 Pd1 73.9(3) . . ?
C20 C18 C19 117.4(5) . . ?
C20 C18 C21 121.7(5) . . ?
C21 C18 Pd1 115.9(3) . . ?
Pd1 C19 H19A 116.3 . . ?
Pd1 C19 H19B 116.3 . . ?
C18 C19 Pd1 72.9(3) . . ?
C18 C19 H19A 116.3 . . ?
C18 C19 H19B 116.3 . . ?
H19A C19 H19B 113.3 . . ?
Pd1 C20 H20A 116.7 . . ?
Pd1 C20 H20B 116.7 . . ?
C18 C20 Pd1 69.6(3) . . ?
C18 C20 H20A 116.7 . . ?
C18 C20 H20B 116.7 . . ?
H20A C20 H20B 113.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C22' 124.0(4) . . ?
C23 C22 C30 118.2(4) . . ?
C30 C22 C22' 117.7(4) . . ?
C23' C22' C22 118.7(4) . . ?
C23' C22' C30' 119.3(4) . . ?
C30' C22' C22 122.0(4) . . ?
C22 C23 P2 128.8(3) . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 P2 110.2(3) . . ?
C22' C23' H23' 119.2 . . ?
C22' C23' C24' 121.6(4) . . ?
C24' C23' H23' 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23' C24' H24' 120.1 . . ?
C25' C24' C23' 119.7(4) . . ?
C25' C24' H24' 120.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C31 120.6(4) . . ?
C31 C25 H25 119.7 . . ?
C24' C25' H25' 119.4 . . ?
C24' C25' C31' 121.2(4) . . ?
C31' C25' H25' 119.4 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C31 120.6(5) . . ?
C31 C26 H26 119.7 . . ?
C27' C26' H26' 119.3 . . ?
C27' C26' C31' 121.3(4) . . ?
C31' C26' H26' 119.3 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(5) . . ?
C28 C27 H27 119.5 . . ?
C26' C27' H27' 119.5 . . ?
C26' C27' C28' 121.0(5) . . ?
C28' C27' H27' 119.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' C27' 119.9(5) . . ?
C29' C28' H28' 120.0 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28' C29' H29' 119.6 . . ?
C28' C29' C30' 120.9(4) . . ?
C30' C29' H29' 119.6 . . ?
C29 C30 C22 122.0(4) . . ?
C29 C30 C31 117.8(4) . . ?
C31 C30 C22 120.1(4) . . ?
C29' C30' C22' 122.8(4) . . ?
C29' C30' C31' 117.9(4) . . ?
C31' C30' C22' 119.3(4) . . ?
C25 C31 C26 121.4(4) . . ?
C25 C31 C30 119.2(4) . . ?
C26 C31 C30 119.5(4) . . ?
C25' C31' C30' 118.8(4) . . ?
C26' C31' C25' 122.2(4) . . ?
C26' C31' C30' 119.0(4) . . ?
C33 C32 C32' 122.7(4) . . ?
C33 C32 C37 117.4(4) . . ?
C37 C32 C32' 120.0(4) . . ?
C33' C32' C32 121.3(4) . . ?
C33' C32' C37' 117.0(4) . . ?
C37' C32' C32 121.6(4) . . ?
C32 C33 O3 118.5(4) . . ?
C32 C33 C34 123.8(4) . . ?
C34 C33 O3 117.4(4) . . ?
C32' C33' O4 117.8(4) . . ?
C34' C33' O4 118.0(4) . . ?
C34' C33' C32' 124.0(4) . . ?
C33 C34 C35 116.5(4) . . ?
C33 C34 C38 121.3(4) . . ?
C35 C34 C38 122.2(4) . . ?
C33' C34' C35' 116.6(4) . . ?
C33' C34' C38' 121.2(4) . . ?
C35' C34' C38' 122.1(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.2 . . ?
C34' C35' H35' 119.3 . . ?
C36' C35' C34' 121.3(4) . . ?
C36' C35' H35' 119.3 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C35' C36' H36' 119.7 . . ?
C37' C36' C35' 120.6(4) . . ?
C37' C36' H36' 119.7 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C32' C37' H37' 119.8 . . ?
C36' C37' C32' 120.4(4) . . ?
C36' C37' H37' 119.8 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34' C38' H38D 109.5 . . ?
C34' C38' H38E 109.5 . . ?
C34' C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40A C39 Pd2A 72.9(4) . . ?
C40A C39 C41A 118.5(6) . . ?
C40A C39 C42A 119.5(6) . . ?
C40B C39 Pd2B 74.0(4) . . ?
C40B C39 C41B 121.8(7) . . ?
C40B C39 C42B 118.4(7) . . ?
C41A C39 Pd2A 68.0(4) . . ?
C41A C39 C42A 119.7(6) . . ?
C41B C39 Pd2B 68.6(4) . . ?
C41B C39 C42B 117.2(7) . . ?
C42A C39 Pd2A 115.6(4) . . ?
C42B C39 Pd2B 114.7(5) . . ?
Pd2A C40A H40A 116.6 . . ?
Pd2A C40A H40B 116.6 . . ?
C39 C40A Pd2A 70.2(3) . . ?
C39 C40A H40A 116.6 . . ?
C39 C40A H40B 116.6 . . ?
H40A C40A H40B 113.6 . . ?
Pd2B C40B H40C 116.6 . . ?
Pd2B C40B H40D 116.6 . . ?
C39 C40B Pd2B 70.6(4) . . ?
C39 C40B H40C 116.6 . . ?
C39 C40B H40D 116.6 . . ?
H40C C40B H40D 113.6 . . ?
Pd2A C41A H41A 116.1 . . ?
Pd2A C41A H41B 116.1 . . ?
C39 C41A Pd2A 73.8(4) . . ?
C39 C41A H41A 116.1 . . ?
C39 C41A H41B 116.1 . . ?
H41A C41A H41B 113.1 . . ?
Pd2B C41B H41C 116.2 . . ?
Pd2B C41B H41D 116.2 . . ?
C39 C41B Pd2B 73.6(5) . . ?
C39 C41B H41C 116.2 . . ?
C39 C41B H41D 116.2 . . ?
H41C C41B H41D 113.2 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39 C42B H42D 109.5 . . ?
C39 C42B H42E 109.5 . . ?
C39 C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

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
Pd1 P1 O1 C12 65.9(3) . . . . ?
Pd1 P1 O2 C12' -159.8(3) . . . . ?
Pd1 P1 C2 C1 128.2(4) . . . . ?
Pd1 P1 C2 C3 -50.8(3) . . . . ?
Pd2A P2 O3 C33 168.4(3) . . . . ?
Pd2A P2 O4 C33' -69.8(3) . . . . ?
Pd2A P2 C23 C22 -150.0(4) . . . . ?
Pd2A P2 C23 C24 33.1(3) . . . . ?
Pd2A C39 C40B Pd2B 10.60(11) . . . . ?
Pd2A C39 C41B Pd2B -10.36(13) . . . . ?
Pd2B P2 O3 C33 157.1(3) . . . . ?
Pd2B P2 O4 C33' -64.7(3) . . . . ?
Pd2B P2 C23 C22 -143.6(3) . . . . ?
Pd2B P2 C23 C24 39.5(4) . . . . ?
Pd2B C39 C40A Pd2A -10.64(11) . . . . ?
Pd2B C39 C41A Pd2A 10.09(13) . . . . ?
P1 O1 C12 C11 77.4(4) . . . . ?
P1 O1 C12 C13 -107.7(4) . . . . ?
P1 O2 C12' C11' 67.0(5) . . . . ?
P1 O2 C12' C13' -120.4(4) . . . . ?
P1 C2 C3 C4 -179.4(4) . . . . ?
P2 O3 C33 C32 -69.8(5) . . . . ?
P2 O3 C33 C34 116.5(4) . . . . ?
P2 O4 C33' C32' -74.7(4) . . . . ?
P2 O4 C33' C34' 109.5(4) . . . . ?
P2 C23 C24 C25 175.8(4) . . . . ?
O1 P1 O2 C12' -34.8(3) . . . . ?
O1 P1 C2 C1 -1.2(4) . . . . ?
O1 P1 C2 C3 179.8(3) . . . . ?
O1 C12 C13 C14 -176.7(4) . . . . ?
O1 C12 C13 C17 0.8(6) . . . . ?
O2 P1 O1 C12 -54.9(3) . . . . ?
O2 P1 C2 C1 -108.5(4) . . . . ?
O2 P1 C2 C3 72.5(3) . . . . ?
O2 C12' C13' C14' -175.3(4) . . . . ?
O2 C12' C13' C17' 2.4(7) . . . . ?
O3 P2 O4 C33' 55.6(3) . . . . ?
O3 P2 C23 C22 90.7(4) . . . . ?
O3 P2 C23 C24 -86.2(3) . . . . ?
O3 C33 C34 C35 175.8(4) . . . . ?
O3 C33 C34 C38 -1.5(6) . . . . ?
O4 P2 O3 C33 34.8(3) . . . . ?
O4 P2 C23 C22 -16.7(4) . . . . ?
O4 P2 C23 C24 166.5(3) . . . . ?
O4 C33' C34' C35' 178.3(4) . . . . ?
O4 C33' C34' C38' 2.1(6) . . . . ?
C1 C1' C2' C3' 179.9(4) . . . . ?
C1 C1' C9' C8' -0.3(7) . . . . ?
C1 C1' C9' C10' -179.3(4) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C1 C9 C10 C4 -2.0(6) . . . . ?
C1 C9 C10 C5 178.5(4) . . . . ?
C1' C1 C2 P1 -6.7(6) . . . . ?
C1' C1 C2 C3 172.2(4) . . . . ?
C1' C1 C9 C8 8.6(6) . . . . ?
C1' C1 C9 C10 -172.1(4) . . . . ?
C1' C2' C3' C4' 0.1(7) . . . . ?
C1' C9' C10' C4' -1.2(7) . . . . ?
C1' C9' C10' C5' 177.5(4) . . . . ?
C2 P1 O1 C12 -164.1(3) . . . . ?
C2 P1 O2 C12' 72.6(3) . . . . ?
C2 C1 C1' C2' -81.9(6) . . . . ?
C2 C1 C1' C9' 98.5(5) . . . . ?
C2 C1 C9 C8 -174.6(4) . . . . ?
C2 C1 C9 C10 4.7(6) . . . . ?
C2 C3 C4 C10 1.3(7) . . . . ?
C2' C1' C9' C8' -179.9(4) . . . . ?
C2' C1' C9' C10' 1.1(6) . . . . ?
C2' C3' C4' C10' -0.3(8) . . . . ?
C3 C4 C10 C5 178.5(4) . . . . ?
C3 C4 C10 C9 -0.9(6) . . . . ?
C3' C4' C10' C5' -177.8(5) . . . . ?
C3' C4' C10' C9' 0.8(8) . . . . ?
C5 C6 C7 C8 -1.9(8) . . . . ?
C5' C6' C7' C8' -1.1(9) . . . . ?
C6 C5 C10 C4 -177.0(5) . . . . ?
C6 C5 C10 C9 2.4(7) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
C6' C5' C10' C4' 179.4(5) . . . . ?
C6' C5' C10' C9' 0.7(8) . . . . ?
C6' C7' C8' C9' 0.1(8) . . . . ?
C7 C8 C9 C1 179.2(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C7' C8' C9' C1' -177.9(5) . . . . ?
C7' C8' C9' C10' 1.2(7) . . . . ?
C8 C9 C10 C4 177.3(4) . . . . ?
C8 C9 C10 C5 -2.2(6) . . . . ?
C8' C9' C10' C4' 179.7(4) . . . . ?
C8' C9' C10' C5' -1.6(6) . . . . ?
C9 C1 C1' C2' 94.7(5) . . . . ?
C9 C1 C1' C9' -84.9(5) . . . . ?
C9 C1 C2 P1 176.7(3) . . . . ?
C9 C1 C2 C3 -4.3(6) . . . . ?
C9' C1' C2' C3' -0.5(7) . . . . ?
C10 C5 C6 C7 -0.4(8) . . . . ?
C10' C5' C6' C7' 0.7(9) . . . . ?
C11 C11' C12' O2 -1.9(7) . . . . ?
C11 C11' C12' C13' -174.1(4) . . . . ?
C11 C11' C16' C15' 175.9(5) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C11 C12 C13 C17 175.4(4) . . . . ?
C11' C11 C12 O1 -2.0(6) . . . . ?
C11' C11 C12 C13 -176.6(4) . . . . ?
C11' C11 C16 C15 178.1(5) . . . . ?
C11' C12' C13' C14' -3.0(7) . . . . ?
C11' C12' C13' C17' 174.7(5) . . . . ?
C12 C11 C11' C12' -46.0(7) . . . . ?
C12 C11 C11' C16' 136.9(5) . . . . ?
C12 C11 C16 C15 0.0(7) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C12' C11' C16' C15' -1.3(8) . . . . ?
C12' C13' C14' C15' 1.2(8) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C13' C14' C15' C16' 0.4(9) . . . . ?
C14 C15 C16 C11 -0.8(8) . . . . ?
C14' C15' C16' C11' -0.3(9) . . . . ?
C16 C11 C11' C12' 136.0(5) . . . . ?
C16 C11 C11' C16' -41.1(7) . . . . ?
C16 C11 C12 O1 176.1(4) . . . . ?
C16 C11 C12 C13 1.5(7) . . . . ?
C16' C11' C12' O2 175.2(4) . . . . ?
C16' C11' C12' C13' 3.1(7) . . . . ?
C17 C13 C14 C15 -176.2(5) . . . . ?
C17' C13' C14' C15' -176.4(5) . . . . ?
C19 C18 C20 Pd1 -54.6(4) . . . . ?
C20 C18 C19 Pd1 57.3(4) . . . . ?
C21 C18 C19 Pd1 -108.4(4) . . . . ?
C21 C18 C20 Pd1 110.8(4) . . . . ?
C22 C22' C23' C24' -179.8(4) . . . . ?
C22 C22' C30' C29' -0.4(6) . . . . ?
C22 C22' C30' C31' -179.5(4) . . . . ?
C22 C23 C24 C25 -1.3(7) . . . . ?
C22 C30 C31 C25 -1.5(6) . . . . ?
C22 C30 C31 C26 179.3(4) . . . . ?
C22' C22 C23 P2 -1.1(6) . . . . ?
C22' C22 C23 C24 175.5(4) . . . . ?
C22' C22 C30 C29 4.8(6) . . . . ?
C22' C22 C30 C31 -174.3(4) . . . . ?
C22' C23' C24' C25' 0.1(7) . . . . ?
C22' C30' C31' C25' -1.7(6) . . . . ?
C22' C30' C31' C26' 177.5(4) . . . . ?
C23 P2 O3 C33 -71.9(3) . . . . ?
C23 P2 O4 C33' 164.6(3) . . . . ?
C23 C22 C22' C23' -96.7(5) . . . . ?
C23 C22 C22' C30' 85.9(5) . . . . ?
C23 C22 C30 C29 -178.7(4) . . . . ?
C23 C22 C30 C31 2.2(6) . . . . ?
C23 C24 C25 C31 2.1(7) . . . . ?
C23' C22' C30' C29' -177.8(4) . . . . ?
C23' C22' C30' C31' 3.1(6) . . . . ?
C23' C24' C25' C31' 1.3(7) . . . . ?
C24 C25 C31 C26 178.5(4) . . . . ?
C24 C25 C31 C30 -0.7(7) . . . . ?
C24' C25' C31' C26' -179.7(4) . . . . ?
C24' C25' C31' C30' -0.5(6) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26' C27' C28' C29' 0.1(7) . . . . ?
C27 C26 C31 C25 -179.4(4) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C27' C26' C31' C25' -179.5(4) . . . . ?
C27' C26' C31' C30' 1.3(7) . . . . ?
C27' C28' C29' C30' -0.5(7) . . . . ?
C28 C29 C30 C22 -179.0(4) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C28' C29' C30' C22' -177.8(4) . . . . ?
C28' C29' C30' C31' 1.3(6) . . . . ?
C29 C30 C31 C25 179.4(4) . . . . ?
C29 C30 C31 C26 0.1(6) . . . . ?
C29' C30' C31' C25' 179.1(4) . . . . ?
C29' C30' C31' C26' -1.7(6) . . . . ?
C30 C22 C22' C23' 79.6(5) . . . . ?
C30 C22 C22' C30' -97.9(5) . . . . ?
C30 C22 C23 P2 -177.4(3) . . . . ?
C30 C22 C23 C24 -0.8(6) . . . . ?
C30' C22' C23' C24' -2.3(6) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C31' C26' C27' C28' -0.5(7) . . . . ?
C32 C32' C33' O4 -3.0(6) . . . . ?
C32 C32' C33' C34' 172.5(4) . . . . ?
C32 C32' C37' C36' -174.9(4) . . . . ?
C32 C33 C34 C35 2.5(7) . . . . ?
C32 C33 C34 C38 -174.9(4) . . . . ?
C32' C32 C33 O3 4.4(6) . . . . ?
C32' C32 C33 C34 177.6(4) . . . . ?
C32' C32 C37 C36 -179.8(4) . . . . ?
C32' C33' C34' C35' 2.8(6) . . . . ?
C32' C33' C34' C38' -173.4(4) . . . . ?
C33 C32 C32' C33' 48.6(6) . . . . ?
C33 C32 C32' C37' -135.6(4) . . . . ?
C33 C32 C37 C36 -0.2(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C33' C32' C37' C36' 1.1(6) . . . . ?
C33' C34' C35' C36' 0.2(6) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C34' C35' C36' C37' -2.5(7) . . . . ?
C35 C36 C37 C32 1.6(8) . . . . ?
C35' C36' C37' C32' 1.8(7) . . . . ?
C37 C32 C32' C33' -131.8(4) . . . . ?
C37 C32 C32' C37' 44.0(6) . . . . ?
C37 C32 C33 O3 -175.2(4) . . . . ?
C37 C32 C33 C34 -2.0(7) . . . . ?
C37' C32' C33' O4 -179.0(3) . . . . ?
C37' C32' C33' C34' -3.5(6) . . . . ?
C38 C34 C35 C36 176.4(5) . . . . ?
C38' C34' C35' C36' 176.4(4) . . . . ?
C40A C39 C40B Pd2B 88.2(7) . . . . ?
C40A C39 C41A Pd2A -54.6(6) . . . . ?
C40A C39 C41B Pd2B 4.7(13) . . . . ?
C40B C39 C40A Pd2A -91.2(7) . . . . ?
C40B C39 C41A Pd2A -10.5(13) . . . . ?
C40B C39 C41B Pd2B 53.7(7) . . . . ?
C41A C39 C40A Pd2A 52.2(6) . . . . ?
C41A C39 C40B Pd2B 20.6(13) . . . . ?
C41A C39 C41B Pd2B -84.7(5) . . . . ?
C41B C39 C40A Pd2A -15.2(12) . . . . ?
C41B C39 C40B Pd2B -51.4(7) . . . . ?
C41B C39 C41A Pd2A 85.2(6) . . . . ?
C42A C39 C40A Pd2A -110.2(5) . . . . ?
C42A C39 C40B Pd2B -108.5(4) . . . . ?
C42A C39 C41A Pd2A 107.9(5) . . . . ?
C42A C39 C41B Pd2B 116.3(5) . . . . ?
C42B C39 C40A Pd2A 108.0(5) . . . . ?
C42B C39 C40B Pd2B 109.8(6) . . . . ?
C42B C39 C41A Pd2A -117.0(5) . . . . ?
C42B C39 C41B Pd2B -107.6(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0375 0.0000 -0.0000 1.0000 0.0034 -0.0429 -0.0052
0 0 -1 0.0625 -0.0000 0.0000 -1.0000 -0.0034 0.0429 0.0052
1 1 0 0.0931 1.0000 1.0000 0.0000 0.0137 0.0093 -0.0733
-1 -1 0 0.0881 -1.0000 -1.0000 -0.0000 -0.0137 -0.0093 0.0733
1 0 0 0.0750 1.0000 0.0000 0.0000 -0.0250 0.0042 -0.0566
-1 0 0 0.1000 -1.0000 -0.0000 -0.0000 0.0250 -0.0042 0.0566
-1 1 1 0.0717 -1.0000 1.0000 1.0000 0.0671 -0.0420 0.0347
2 -1 0 0.0752 2.0000 -1.0000 0.0000 -0.0887 0.0033 -0.0965
-1 -1 1 0.0604 -1.0000 -1.0000 1.0000 -0.0103 -0.0522 0.0681
0 -1 0 0.1017 0.0000 -1.0000 -0.0000 -0.0387 -0.0051 0.0167
0 2 1 0.1151 -0.0000 2.0000 1.0000 0.0808 -0.0327 -0.0386
0 1 -1 0.1075 -0.0000 1.0000 -1.0000 0.0353 0.0480 -0.0115
2 1 -2 0.0930 2.0000 1.0000 -2.0000 -0.0181 0.0993 -0.1195

_olex2_submission_special_instructions 'No special instructions were received'
