#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:54:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178760 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/14/4101484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4101484
loop_
_publ_author_name
'Sui-Seng, Christine'
'Enright, Gary D'
'Zargarian, Davit'
_publ_section_title
;
 New palladium(II)-(eta(3/5)- or eta1-indenyl) and
 dipalladium(I)-(mu,eta3-indenyl) complexes.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6508
_journal_page_last               6519
_journal_paper_doi               10.1021/ja060747a
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C34 H49 Cl N P Pd'
_chemical_formula_weight         644.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.6960(10)
_cell_angle_beta                 109.5630(10)
_cell_angle_gamma                100.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.36580(10)
_cell_length_b                   12.34440(10)
_cell_length_c                   14.4307(2)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.86
_cell_measurement_theta_min      3.27
_cell_volume                     1701.87(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20599
_diffrn_reflns_theta_full        72.85
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        -0.16
_diffrn_standards_number         168
_exptl_absorpt_coefficient_mu    5.709
_exptl_absorpt_correction_T_max  0.6400
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1238P)²+0.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                6060
_reflns_number_total             6482
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja060747asi20060207_072824.cif
_cod_data_source_block           suse22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (43
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61
time).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (91 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd Pd 0.63214(2) 0.763093(19) 0.746158(16) 0.01497(14) Uani 1 1 d .
P P 0.75094(9) 0.63839(8) 0.83067(6) 0.0148(2) Uani 1 1 d .
N N 0.5385(3) 0.8883(3) 0.6678(2) 0.0159(6) Uani 1 1 d .
H1A H 0.5649 0.8970 0.6131 0.019 Uiso 1 1 calc R
H1B H 0.4429 0.8643 0.6456 0.019 Uiso 1 1 calc R
Cl Cl 0.82985(9) 0.85387(8) 0.70897(7) 0.0230(2) Uani 1 1 d .
C1 C 0.4408(4) 0.6935(3) 0.7636(3) 0.0189(8) Uani 1 1 d .
H1 H 0.4496 0.6341 0.8096 0.023 Uiso 1 1 calc R
C2 C 0.3448(4) 0.6520(3) 0.6612(3) 0.0219(8) Uani 1 1 d .
H2 H 0.3532 0.5916 0.6227 0.026 Uiso 1 1 calc R
C3 C 0.2436(4) 0.7123(4) 0.6304(3) 0.0250(8) Uani 1 1 d .
H3 H 0.1738 0.7030 0.5666 0.030 Uiso 1 1 calc R
C3A C 0.2593(4) 0.7933(3) 0.7108(3) 0.0220(8) Uani 1 1 d .
C4 C 0.1802(4) 0.8702(3) 0.7192(3) 0.0274(9) Uani 1 1 d .
H5 H 0.1004 0.8779 0.6652 0.033 Uiso 1 1 calc R
C5 C 0.2200(5) 0.9353(4) 0.8081(4) 0.0332(10) Uani 1 1 d .
H6 H 0.1677 0.9889 0.8144 0.040 Uiso 1 1 calc R
C6 C 0.3367(5) 0.9232(4) 0.8891(3) 0.0300(9) Uani 1 1 d .
H7 H 0.3605 0.9672 0.9499 0.036 Uiso 1 1 calc R
C7 C 0.4176(4) 0.8473(3) 0.8810(3) 0.0243(8) Uani 1 1 d .
H8 H 0.4977 0.8404 0.9352 0.029 Uiso 1 1 calc R
C7A C 0.3789(4) 0.7815(3) 0.7919(3) 0.0202(7) Uani 1 1 d .
C8 C 0.5747(4) 0.9985(3) 0.7256(3) 0.0236(8) Uani 1 1 d .
H10A H 0.5203 0.9959 0.7706 0.028 Uiso 1 1 calc R
H10B H 0.6752 1.0142 0.7668 0.028 Uiso 1 1 calc R
C9 C 0.5457(4) 1.0898(3) 0.6616(3) 0.0216(8) Uani 1 1 d .
C10 C 0.4086(5) 1.1046(4) 0.6146(3) 0.0343(10) Uani 1 1 d .
H16 H 0.3328 1.0578 0.6260 0.041 Uiso 1 1 calc R
C11 C 0.3826(6) 1.1874(5) 0.5515(4) 0.0430(12) Uani 1 1 d .
H15 H 0.2891 1.1955 0.5190 0.052 Uiso 1 1 calc R
C12 C 0.4920(6) 1.2580(4) 0.5357(3) 0.0355(11) Uani 1 1 d .
H14 H 0.4741 1.3155 0.4938 0.043 Uiso 1 1 calc R
C13 C 0.6270(5) 1.2443(4) 0.5812(3) 0.0364(11) Uani 1 1 d .
H13 H 0.7025 1.2917 0.5700 0.044 Uiso 1 1 calc R
C14 C 0.6529(5) 1.1613(4) 0.6435(3) 0.0306(9) Uani 1 1 d .
H12 H 0.7466 1.1532 0.6747 0.037 Uiso 1 1 calc R
C17 C 0.6474(4) 0.5140(3) 0.8608(3) 0.0180(7) Uani 1 1 d .
H17 H 0.5834 0.5432 0.8893 0.022 Uiso 1 1 calc R
C18 C 0.7260(4) 0.4452(3) 0.9398(3) 0.0228(8) Uani 1 1 d .
H18A H 0.7867 0.4087 0.9146 0.027 Uiso 1 1 calc R
H18B H 0.7862 0.4946 1.0000 0.027 Uiso 1 1 calc R
C19 C 0.6218(4) 0.3574(3) 0.9656(3) 0.0270(8) Uani 1 1 d .
H19A H 0.6737 0.3111 1.0134 0.032 Uiso 1 1 calc R
H19B H 0.5684 0.3945 0.9976 0.032 Uiso 1 1 calc R
C20 C 0.5203(5) 0.2836(3) 0.8744(3) 0.0295(9) Uani 1 1 d .
H20A H 0.5724 0.2394 0.8472 0.035 Uiso 1 1 calc R
H20B H 0.4508 0.2316 0.8934 0.035 Uiso 1 1 calc R
C21 C 0.4448(4) 0.3509(3) 0.7955(3) 0.0280(9) Uani 1 1 d .
H21A H 0.3845 0.3889 0.8198 0.034 Uiso 1 1 calc R
H21B H 0.3843 0.3009 0.7358 0.034 Uiso 1 1 calc R
C22 C 0.5497(4) 0.4363(3) 0.7690(3) 0.0206(7) Uani 1 1 d .
H22A H 0.4989 0.4805 0.7183 0.025 Uiso 1 1 calc R
H22B H 0.6060 0.3980 0.7407 0.025 Uiso 1 1 calc R
C30 C 0.8636(4) 0.5986(3) 0.7653(3) 0.0186(7) Uani 1 1 d .
H23 H 0.9301 0.6689 0.7665 0.022 Uiso 1 1 calc R
C31 C 0.9569(4) 0.5186(4) 0.8138(3) 0.0255(8) Uani 1 1 d .
H24A H 0.8986 0.4440 0.8085 0.031 Uiso 1 1 calc R
H24B H 1.0061 0.5441 0.8848 0.031 Uiso 1 1 calc R
C32 C 1.0642(4) 0.5127(4) 0.7632(3) 0.0285(9) Uani 1 1 d .
H25A H 1.1273 0.5861 0.7731 0.034 Uiso 1 1 calc R
H25B H 1.1218 0.4587 0.7935 0.034 Uiso 1 1 calc R
C33 C 0.9908(4) 0.4778(4) 0.6527(3) 0.0300(9) Uani 1 1 d .
H26A H 1.0619 0.4802 0.6205 0.036 Uiso 1 1 calc R
H26B H 0.9375 0.4005 0.6430 0.036 Uiso 1 1 calc R
C34 C 0.8913(4) 0.5531(4) 0.6039(3) 0.0305(9) Uani 1 1 d .
H27A H 0.8404 0.5243 0.5338 0.037 Uiso 1 1 calc R
H27B H 0.9464 0.6281 0.6056 0.037 Uiso 1 1 calc R
C35 C 0.7853(4) 0.5606(3) 0.6554(3) 0.0231(8) Uani 1 1 d .
H28A H 0.7271 0.6140 0.6247 0.028 Uiso 1 1 calc R
H28B H 0.7229 0.4873 0.6478 0.028 Uiso 1 1 calc R
C40 C 0.8743(4) 0.7005(3) 0.9544(3) 0.0178(7) Uani 1 1 d .
H30 H 0.9205 0.6411 0.9883 0.021 Uiso 1 1 calc R
C41 C 0.7911(4) 0.7380(3) 1.0158(3) 0.0211(8) Uani 1 1 d .
H32A H 0.7389 0.7934 0.9817 0.025 Uiso 1 1 calc R
H32B H 0.7223 0.6737 1.0214 0.025 Uiso 1 1 calc R
C42 C 0.8892(4) 0.7888(3) 1.1195(3) 0.0239(8) Uani 1 1 d .
H34A H 0.8342 0.8163 1.1560 0.029 Uiso 1 1 calc R
H34B H 0.9334 0.7309 1.1562 0.029 Uiso 1 1 calc R
C43 C 1.0025(4) 0.8837(3) 1.1143(3) 0.0229(8) Uani 1 1 d .
H33A H 0.9587 0.9446 1.0833 0.027 Uiso 1 1 calc R
H33B H 1.0663 0.9124 1.1821 0.027 Uiso 1 1 calc R
C44 C 1.0857(4) 0.8466(4) 1.0551(3) 0.0269(8) Uani 1 1 d .
H40A H 1.1370 0.7910 1.0897 0.032 Uiso 1 1 calc R
H40B H 1.1554 0.9109 1.0505 0.032 Uiso 1 1 calc R
C45 C 0.9903(4) 0.7962(3) 0.9506(3) 0.0225(8) Uani 1 1 d .
H31A H 1.0468 0.7684 0.9155 0.027 Uiso 1 1 calc R
H31B H 0.9473 0.8541 0.9133 0.027 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 PD N 89.84(14) y
C1 PD P 95.15(11) y
N PD P 174.90(8) y
C1 PD CL 172.27(11) y
N PD CL 82.84(9) y
P PD CL 92.22(3) y
C30 P C40 104.62(16) y
C30 P C17 110.86(17) y
C40 P C17 102.29(16) y
C30 P PD 109.06(12) y
C40 P PD 111.63(12) y
C17 P PD 117.52(12) y
C8 N PD 115.2(2) y
C8 N H1A 108.5 ?
PD N H1A 108.5 ?
C8 N H1B 108.5 ?
PD N H1B 108.5 ?
H1A N H1B 107.5 ?
C7A C1 C2 103.5(3) y
C7A C1 PD 110.0(3) y
C2 C1 PD 104.1(2) y
C7A C1 H1 112.8 ?
C2 C1 H1 112.8 ?
PD C1 H1 112.8 ?
C3 C2 C1 110.7(3) y
C3 C2 H2 124.7 ?
C1 C2 H2 124.7 ?
C2 C3 C3A 109.2(3) y
C2 C3 H3 125.4 ?
C3A C3 H3 125.4 ?
C4 C3A C7A 120.7(4) y
C4 C3A C3 132.1(4) y
C7A C3A C3 107.2(3) y
C5 C4 C3A 118.7(4) y
C5 C4 H5 120.7 ?
C3A C4 H5 120.7 ?
C4 C5 C6 121.1(4) y
C4 C5 H6 119.4 ?
C6 C5 H6 119.4 ?
C7 C6 C5 120.6(4) y
C7 C6 H7 119.7 ?
C5 C6 H7 119.7 ?
C7A C7 C6 118.8(4) y
C7A C7 H8 120.6 ?
C6 C7 H8 120.6 ?
C7 C7A C3A 120.1(4) y
C7 C7A C1 130.6(4) y
C3A C7A C1 109.3(3) y
C9 C8 N 112.7(3) y
C9 C8 H10A 109.1 ?
N C8 H10A 109.1 ?
C9 C8 H10B 109.1 ?
N C8 H10B 109.1 ?
H10A C8 H10B 107.8 ?
C14 C9 C10 117.4(4) y
C14 C9 C8 121.2(4) y
C10 C9 C8 121.3(4) y
C11 C10 C9 120.6(5) y
C11 C10 H16 119.7 ?
C9 C10 H16 119.7 ?
C12 C11 C10 120.5(5) y
C12 C11 H15 119.8 ?
C10 C11 H15 119.8 ?
C13 C12 C11 119.5(4) y
C13 C12 H14 120.2 ?
C11 C12 H14 120.2 ?
C12 C13 C14 120.0(5) y
C12 C13 H13 120 ?
C14 C13 H13 120 ?
C13 C14 C9 121.9(4) y
C13 C14 H12 119 ?
C9 C14 H12 119 ?
C22 C17 C18 109.4(3) y
C22 C17 P 113.3(2) y
C18 C17 P 118.0(3) y
C22 C17 H17 104.9 ?
C18 C17 H17 104.9 ?
P C17 H17 104.9 ?
C19 C18 C17 110.2(3) y
C19 C18 H18A 109.6 ?
C17 C18 H18A 109.6 ?
C19 C18 H18B 109.6 ?
C17 C18 H18B 109.6 ?
H18A C18 H18B 108.1 ?
C20 C19 C18 111.8(3) y
C20 C19 H19A 109.3 ?
C18 C19 H19A 109.3 ?
C20 C19 H19B 109.3 ?
C18 C19 H19B 109.3 ?
H19A C19 H19B 107.9 ?
C21 C20 C19 111.6(3) y
C21 C20 H20A 109.3 ?
C19 C20 H20A 109.3 ?
C21 C20 H20B 109.3 ?
C19 C20 H20B 109.3 ?
H20A C20 H20B 108 ?
C20 C21 C22 110.4(3) y
C20 C21 H21A 109.6 ?
C22 C21 H21A 109.6 ?
C20 C21 H21B 109.6 ?
C22 C21 H21B 109.6 ?
H21A C21 H21B 108.1 ?
C21 C22 C17 110.8(3) y
C21 C22 H22A 109.5 ?
C17 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
C17 C22 H22B 109.5 ?
H22A C22 H22B 108.1 ?
C31 C30 C35 110.7(3) y
C31 C30 P 116.7(3) y
C35 C30 P 113.6(3) y
C31 C30 H23 104.8 ?
C35 C30 H23 104.8 ?
P C30 H23 104.8 ?
C30 C31 C32 110.2(3) y
C30 C31 H24A 109.6 ?
C32 C31 H24A 109.6 ?
C30 C31 H24B 109.6 ?
C32 C31 H24B 109.6 ?
H24A C31 H24B 108.1 ?
C33 C32 C31 110.6(3) y
C33 C32 H25A 109.5 ?
C31 C32 H25A 109.5 ?
C33 C32 H25B 109.5 ?
C31 C32 H25B 109.5 ?
H25A C32 H25B 108.1 ?
C34 C33 C32 111.6(3) y
C34 C33 H26A 109.3 ?
C32 C33 H26A 109.3 ?
C34 C33 H26B 109.3 ?
C32 C33 H26B 109.3 ?
H26A C33 H26B 108 ?
C33 C34 C35 112.2(4) y
C33 C34 H27A 109.2 ?
C35 C34 H27A 109.2 ?
C33 C34 H27B 109.2 ?
C35 C34 H27B 109.2 ?
H27A C34 H27B 107.9 ?
C30 C35 C34 109.4(3) y
C30 C35 H28A 109.8 ?
C34 C35 H28A 109.8 ?
C30 C35 H28B 109.8 ?
C34 C35 H28B 109.8 ?
H28A C35 H28B 108.3 ?
C45 C40 C41 111.2(3) y
C45 C40 P 113.6(2) y
C41 C40 P 109.1(2) y
C45 C40 H30 107.6 ?
C41 C40 H30 107.6 ?
P C40 H30 107.6 ?
C42 C41 C40 110.9(3) y
C42 C41 H32A 109.5 ?
C40 C41 H32A 109.5 ?
C42 C41 H32B 109.5 ?
C40 C41 H32B 109.5 ?
H32A C41 H32B 108 ?
C43 C42 C41 111.3(3) y
C43 C42 H34A 109.4 ?
C41 C42 H34A 109.4 ?
C43 C42 H34B 109.4 ?
C41 C42 H34B 109.4 ?
H34A C42 H34B 108 ?
C44 C43 C42 111.4(3) y
C44 C43 H33A 109.4 ?
C42 C43 H33A 109.4 ?
C44 C43 H33B 109.4 ?
C42 C43 H33B 109.4 ?
H33A C43 H33B 108 ?
C43 C44 C45 111.4(3) y
C43 C44 H40A 109.3 ?
C45 C44 H40A 109.3 ?
C43 C44 H40B 109.3 ?
C45 C44 H40B 109.3 ?
H40A C44 H40B 108 ?
C44 C45 C40 111.1(3) y
C44 C45 H31A 109.4 ?
C40 C45 H31A 109.4 ?
C44 C45 H31B 109.4 ?
C40 C45 H31B 109.4 ?
H31A C45 H31B 108 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C1 2.110(4) y
Pd N 2.129(3) y
Pd P 2.2752(9) y
Pd Cl 2.3812(9) y
P C30 1.849(4) y
P C40 1.855(4) y
P C17 1.856(4) y
N C8 1.491(5) y
N H1a 0.92 ?
N H1b 0.92 ?
C1 C7a 1.472(5) y
C1 C2 1.490(5) y
C1 H1 1 ?
C2 C3 1.359(6) y
C2 H2 0.95 ?
C3 C3a 1.456(6) y
C3 H3 0.95 ?
C3a C4 1.391(5) y
C3a C7a 1.426(5) y
C4 C5 1.387(6) y
C4 H5 0.95 ?
C5 C6 1.408(7) y
C5 H6 0.95 ?
C6 C7 1.395(6) y
C6 H7 0.95 ?
C7 C7a 1.395(5) y
C7 H8 0.95 ?
C8 C9 1.488(6) y
C8 H10a 0.99 ?
C8 H10b 0.99 ?
C9 C14 1.389(6) y
C9 C10 1.404(6) y
C10 C11 1.392(7) y
C10 H16 0.95 ?
C11 C12 1.386(8) y
C11 H15 0.95 ?
C12 C13 1.377(7) y
C12 H14 0.95 ?
C13 C14 1.387(6) y
C13 H13 0.95 ?
C14 H12 0.95 ?
C17 C22 1.540(5) y
C17 C18 1.541(5) y
C17 H17 1 ?
C18 C19 1.530(5) y
C18 H18a 0.99 ?
C18 H18b 0.99 ?
C19 C20 1.523(6) y
C19 H19a 0.99 ?
C19 H19b 0.99 ?
C20 C21 1.516(6) y
C20 H20a 0.99 ?
C20 H20b 0.99 ?
C21 C22 1.524(5) y
C21 H21a 0.99 ?
C21 H21b 0.99 ?
C22 H22a 0.99 ?
C22 H22b 0.99 ?
C30 C31 1.530(5) y
C30 C35 1.531(5) y
C30 H23 1 ?
C31 C32 1.531(5) y
C31 H24a 0.99 ?
C31 H24b 0.99 ?
C32 C33 1.528(6) y
C32 H25a 0.99 ?
C32 H25b 0.99 ?
C33 C34 1.526(7) y
C33 H26a 0.99 ?
C33 H26b 0.99 ?
C34 C35 1.532(5) y
C34 H27a 0.99 ?
C34 H27b 0.99 ?
C35 H28a 0.99 ?
C35 H28b 0.99 ?
C40 C45 1.538(5) y
C40 C41 1.542(5) y
C40 H30 1 ?
C41 C42 1.536(5) y
C41 H32a 0.99 ?
C41 H32b 0.99 ?
C42 C43 1.521(5) y
C42 H34a 0.99 ?
C42 H34b 0.99 ?
C43 C44 1.517(6) y
C43 H33a 0.99 ?
C43 H33b 0.99 ?
C44 C45 1.536(5) y
C44 H40a 0.99 ?
C44 H40b 0.99 ?
C45 H31a 0.99 ?
C45 H31b 0.99 ?
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_publ_flag
C1 PD P C30 138.62(17) y
N PD P C30 -53.5(9) y
CL PD P C30 -39.04(13) y
C1 PD P C40 -106.29(16) y
N PD P C40 61.6(9) y
CL PD P C40 76.06(13) y
C1 PD P C17 11.40(16) y
N PD P C17 179(23) y
CL PD P C17 -166.26(13) y
C1 PD N C8 102.5(3) y
P PD N C8 -65.4(1) y
CL PD N C8 -80.0(2) y
N PD C1 C7A -43.9(3) y
P PD C1 C7A 135.0(2) y
CL PD C1 C7A -62.7(9) y
N PD C1 C2 66.4(3) y
P PD C1 C2 -114.6(2) y
CL PD C1 C2 47.7(9) y
C7A C1 C2 C3 3.3(4) y
PD C1 C2 C3 -111.7(3) y
C1 C2 C3 C3A -3.2(5) y
C2 C3 C3A C4 -176.4(4) y
C2 C3 C3A C7A 1.7(5) y
C7A C3A C4 C5 0.1(6) y
C3 C3A C4 C5 178.1(4) y
C3A C4 C5 C6 -1.0(6) y
C4 C5 C6 C7 1.8(7) y
C5 C6 C7 C7A -1.6(6) y
C6 C7 C7A C3A 0.6(6) y
C6 C7 C7A C1 -177.8(4) y
C4 C3A C7A C7 0.1(6) y
C3 C3A C7A C7 -178.3(3) y
C4 C3A C7A C1 178.8(4) y
C3 C3A C7A C1 0.4(4) y
C2 C1 C7A C7 176.4(4) y
PD C1 C7A C7 -72.8(5) y
C2 C1 C7A C3A -2.2(4) y
PD C1 C7A C3A 108.6(3) y
PD N C8 C9 161.8(3) y
N C8 C9 C14 -102.6(4) y
N C8 C9 C10 75.2(5) y
C14 C9 C10 C11 0.8(6) y
C8 C9 C10 C11 -177.1(4) y
C9 C10 C11 C12 -1.4(7) y
C10 C11 C12 C13 1.5(7) y
C11 C12 C13 C14 -1.0(7) y
C12 C13 C14 C9 0.4(7) y
C10 C9 C14 C13 -0.3(6) y
C8 C9 C14 C13 177.6(4) y
C30 P C17 C22 -60.4(3) y
C40 P C17 C22 -171.5(3) y
PD P C17 C22 65.9(3) y
C30 P C17 C18 69.3(3) y
C40 P C17 C18 -41.8(3) y
PD P C17 C18 -164.4(2) y
C22 C17 C18 C19 -57.1(4) y
P C17 C18 C19 171.4(3) y
C17 C18 C19 C20 55.6(4) y
C18 C19 C20 C21 -55.0(5) y
C19 C20 C21 C22 55.7(5) y
C20 C21 C22 C17 -58.1(4) y
C18 C17 C22 C21 58.9(4) y
P C17 C22 C21 -167.2(3) y
C40 P C30 C31 57.8(3) y
C17 P C30 C31 -51.7(3) y
PD P C30 C31 177.4(3) y
C40 P C30 C35 -171.5(3) y
C17 P C30 C35 79.0(3) y
PD P C30 C35 -51.9(3) y
C35 C30 C31 C32 59.7(4) y
P C30 C31 C32 -168.3(3) y
C30 C31 C32 C33 -57.1(5) y
C31 C32 C33 C34 54.5(5) y
C32 C33 C34 C35 -54.4(5) y
C31 C30 C35 C34 -58.2(4) y
P C30 C35 C34 168.2(3) y
C33 C34 C35 C30 55.6(4) y
C30 P C40 C45 54.9(3) y
C17 P C40 C45 170.6(3) y
PD P C40 C45 -62.9(3) y
C30 P C40 C41 179.6(3) y
C17 P C40 C41 -64.8(3) y
PD P C40 C41 61.8(3) y
C45 C40 C41 C42 -54.7(4) y
P C40 C41 C42 179.3(3) y
C40 C41 C42 C43 55.6(4) y
C41 C42 C43 C44 -56.6(4) y
C42 C43 C44 C45 56.4(4) y
C43 C44 C45 C40 -55.4(4) y
C41 C40 C45 C44 54.5(4) y
P C40 C45 C44 178.1(3) y
