#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:24:10 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045899.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_7045899
loop_
_publ_author_name
'Gallen, Albert'
'Orgué, Sílvia'
'Muller, Guillermo'
'Escudero-Adán, Eduardo C'
'Riera, Antoni'
'Verdaguer, Xavier'
'Grabulosa, Arnald'
_publ_section_title
;
 Synthesis and coordination chemistry of enantiopure t-BuMeP(O)H.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5366
_journal_page_last               5379
_journal_paper_doi               10.1039/c8dt00897c
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25.17 H37.33 B Cl0.33 F2 O2 P2 Pd'
_chemical_formula_weight         600.85
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3847(13)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.6108(12)
_cell_length_b                   13.8705(6)
_cell_length_c                   23.6977(10)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.31
_cell_volume                     8252.6(6)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52238
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.518
_diffrn_reflns_theta_min         0.876
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 9520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         25775
_refine_ls_number_restraints     615
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0487
_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)+(0.0333P)²+33.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                23801
_reflns_number_total             25775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00897c2.cif
_cod_data_source_block           Ent19-BF2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045898--7045902.cif.
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7045899
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.919
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1A Pd 0.84165(2) 0.83675(3) 0.88998(2) 0.01255(8) Uani 1 1 d . . . . .
P1A P 0.84275(7) 0.67463(11) 0.90942(6) 0.0182(3) Uani 1 1 d D . . . .
P2A P 0.83211(6) 0.87405(11) 0.98149(6) 0.0149(3) Uani 1 1 d . . . . .
O1A O 0.8166(3) 0.6554(6) 0.9651(3) 0.0154(14) Uani 0.5 1 d D U P A 1
O2A O 0.8477(6) 0.7949(7) 1.0262(7) 0.021(3) Uani 0.5 1 d D U P A 1
B1A B 0.8286(4) 0.6946(9) 1.0243(4) 0.0190(19) Uani 0.5 1 d D U P A 1
F1A F 0.8681(7) 0.6400(13) 1.0585(5) 0.025(3) Uani 0.5 1 d D U P A 1
F2A F 0.7826(3) 0.6901(6) 1.0475(3) 0.0296(17) Uani 0.5 1 d D U P A 1
O1' O 0.8425(3) 0.6420(6) 0.9726(3) 0.0103(14) Uani 0.5 1 d D U P A 2
O2' O 0.8492(6) 0.7909(7) 1.0297(7) 0.020(3) Uani 0.5 1 d D U P A 2
B1' B 0.8704(4) 0.6935(8) 1.0244(4) 0.0147(18) Uani 0.5 1 d D U P A 2
F1' F 0.9242(3) 0.7030(6) 1.0236(3) 0.0248(15) Uani 0.5 1 d D U P A 2
F2' F 0.8650(8) 0.6386(13) 1.0722(5) 0.022(3) Uani 0.5 1 d D U P A 2
C1A C 0.8525(2) 0.7710(4) 0.7536(2) 0.0161(10) Uani 1 1 d . U . . .
C2A C 0.8152(2) 0.7129(4) 0.7174(2) 0.0192(11) Uani 1 1 d . U . . .
H2A H 0.7785 0.7186 0.7187 0.023 Uiso 1 1 calc R U . . .
C3A C 0.8308(2) 0.6477(5) 0.6802(2) 0.0216(11) Uani 1 1 d . U . . .
H3A H 0.8048 0.6098 0.6558 0.026 Uiso 1 1 calc R U . . .
C4A C 0.8843(3) 0.6372(4) 0.6782(3) 0.0210(12) Uani 1 1 d . U . . .
H4A H 0.8953 0.5908 0.6535 0.025 Uiso 1 1 calc R U . . .
C5A C 0.9219(2) 0.6960(5) 0.7132(3) 0.0218(11) Uani 1 1 d . U . . .
H5A H 0.9585 0.6905 0.7116 0.026 Uiso 1 1 calc R U . . .
C6A C 0.9059(2) 0.7617(5) 0.7500(2) 0.0186(11) Uani 1 1 d . U . . .
H6A H 0.9317 0.8013 0.7734 0.022 Uiso 1 1 calc R U . . .
C7A C 0.8328(2) 0.8396(5) 0.7920(2) 0.0145(9) Uani 1 1 d . U . . .
H7A H 0.7956 0.8591 0.7742 0.017 Uiso 1 1 calc R U . . .
C8A C 0.8608(2) 0.9206(4) 0.8172(2) 0.0156(10) Uani 1 1 d . U . . .
H8A H 0.8988 0.9302 0.8140 0.019 Uiso 1 1 calc R U . . .
C9A C 0.8370(2) 0.9835(4) 0.8527(2) 0.0177(11) Uani 1 1 d . U . . .
H9A H 0.7998 1.0013 0.8342 0.021 Uiso 1 1 calc R U . . .
C10A C 0.8665(3) 1.0657(4) 0.8826(2) 0.0181(11) Uani 1 1 d . U . . .
C11A C 0.9216(3) 1.0642(5) 0.9023(2) 0.0207(11) Uani 1 1 d . U . . .
H11A H 0.9415 1.0091 0.8955 0.025 Uiso 1 1 calc R U . . .
C12A C 0.9477(3) 1.1426(5) 0.9316(3) 0.0288(13) Uani 1 1 d . U . . .
H12A H 0.9852 1.1408 0.9445 0.035 Uiso 1 1 calc R U . . .
C13A C 0.9193(3) 1.2236(6) 0.9422(3) 0.0356(16) Uani 1 1 d . U . . .
H13A H 0.9373 1.2767 0.9627 0.043 Uiso 1 1 calc R U . . .
C14A C 0.8647(3) 1.2267(5) 0.9228(3) 0.0332(15) Uani 1 1 d . U . . .
H14A H 0.8452 1.2822 0.9299 0.040 Uiso 1 1 calc R U . . .
C15A C 0.8380(3) 1.1474(5) 0.8925(3) 0.0241(12) Uani 1 1 d . U . . .
H15A H 0.8006 1.1498 0.8790 0.029 Uiso 1 1 calc R U . . .
C16A C 0.7906(3) 0.6121(5) 0.8612(3) 0.0310(15) Uani 1 1 d . . . . .
H16A H 0.7923 0.5431 0.8703 0.046 Uiso 1 1 calc R U . . .
H16B H 0.7950 0.6215 0.8214 0.046 Uiso 1 1 calc R U . . .
H16C H 0.7559 0.6376 0.8655 0.046 Uiso 1 1 calc R U . . .
C17A C 0.9034(4) 0.6179(9) 0.9190(5) 0.020(2) Uani 0.5 1 d D U P A 1
C18A C 0.9003(6) 0.5174(11) 0.9418(8) 0.028(3) Uani 0.5 1 d D U P A 1
H18X H 0.9356 0.4873 0.9476 0.042 Uiso 0.5 1 calc R U P A 1
H18Y H 0.8750 0.4793 0.9142 0.042 Uiso 0.5 1 calc R U P A 1
H18Z H 0.8884 0.5201 0.9786 0.042 Uiso 0.5 1 calc R U P A 1
C19A C 0.9219(6) 0.6129(10) 0.8622(5) 0.032(3) Uani 0.5 1 d D U P A 1
H19X H 0.9529 0.5704 0.8661 0.048 Uiso 0.5 1 calc R U P A 1
H19Y H 0.9315 0.6776 0.8512 0.048 Uiso 0.5 1 calc R U P A 1
H19Z H 0.8931 0.5873 0.8325 0.048 Uiso 0.5 1 calc R U P A 1
C20A C 0.9431(5) 0.6796(10) 0.9623(6) 0.035(3) Uani 0.5 1 d D U P A 1
H20X H 0.9491 0.6490 1.0004 0.052 Uiso 0.5 1 calc R U P A 1
H20Y H 0.9283 0.7442 0.9648 0.052 Uiso 0.5 1 calc R U P A 1
H20Z H 0.9770 0.6844 0.9493 0.052 Uiso 0.5 1 calc R U P A 1
C17' C 0.9062(5) 0.5998(8) 0.8955(5) 0.019(2) Uani 0.5 1 d D U P A 2
C18' C 0.8937(6) 0.5580(9) 0.8358(5) 0.031(3) Uani 0.5 1 d D U P A 2
H18Q H 0.9253 0.5254 0.8276 0.046 Uiso 0.5 1 calc R U P A 2
H18R H 0.8831 0.6099 0.8078 0.046 Uiso 0.5 1 calc R U P A 2
H18S H 0.8644 0.5115 0.8332 0.046 Uiso 0.5 1 calc R U P A 2
C19' C 0.9530(5) 0.6679(8) 0.9002(5) 0.023(2) Uani 0.5 1 d D U P A 2
H19Q H 0.9855 0.6308 0.8997 0.034 Uiso 0.5 1 calc R U P A 2
H19R H 0.9571 0.7042 0.9363 0.034 Uiso 0.5 1 calc R U P A 2
H19S H 0.9466 0.7128 0.8676 0.034 Uiso 0.5 1 calc R U P A 2
C20' C 0.9201(6) 0.5177(12) 0.9405(8) 0.027(3) Uani 0.5 1 d D U P A 2
H20Q H 0.9508 0.4813 0.9328 0.041 Uiso 0.5 1 calc R U P A 2
H20R H 0.8895 0.4744 0.9379 0.041 Uiso 0.5 1 calc R U P A 2
H20S H 0.9289 0.5456 0.9792 0.041 Uiso 0.5 1 calc R U P A 2
C21A C 0.8720(3) 0.9742(5) 1.0146(3) 0.0282(14) Uani 1 1 d . . . . .
H21A H 0.8713 0.9762 1.0557 0.042 Uiso 1 1 calc R U . . .
H21B H 0.8575 1.0346 0.9964 0.042 Uiso 1 1 calc R U . . .
H21C H 0.9088 0.9662 1.0094 0.042 Uiso 1 1 calc R U . . .
C22A C 0.7660(6) 0.9174(10) 0.9872(7) 0.022(3) Uani 0.5 1 d D U P A 1
C23A C 0.7537(6) 1.0146(10) 0.9576(5) 0.028(3) Uani 0.5 1 d D U P A 1
H23X H 0.7173 1.0340 0.9595 0.041 Uiso 0.5 1 calc R U P A 1
H23Y H 0.7570 1.0092 0.9172 0.041 Uiso 0.5 1 calc R U P A 1
H23Z H 0.7788 1.0630 0.9769 0.041 Uiso 0.5 1 calc R U P A 1
C24A C 0.7630(12) 0.9218(14) 1.0502(7) 0.023(4) Uani 0.5 1 d D U P A 1
H24X H 0.7268 0.9060 1.0548 0.034 Uiso 0.5 1 calc R U P A 1
H24Y H 0.7723 0.9869 1.0650 0.034 Uiso 0.5 1 calc R U P A 1
H24Z H 0.7881 0.8752 1.0718 0.034 Uiso 0.5 1 calc R U P A 1
C25A C 0.7245(5) 0.8437(11) 0.9559(5) 0.023(2) Uani 0.5 1 d D U P A 1
H25X H 0.6895 0.8578 0.9648 0.035 Uiso 0.5 1 calc R U P A 1
H25Y H 0.7354 0.7783 0.9689 0.035 Uiso 0.5 1 calc R U P A 1
H25Z H 0.7225 0.8484 0.9143 0.035 Uiso 0.5 1 calc R U P A 1
C22' C 0.7599(6) 0.8915(10) 0.9849(7) 0.022(3) Uani 0.5 1 d D U P A 2
C23' C 0.7362(5) 0.9658(10) 0.9397(5) 0.027(2) Uani 0.5 1 d D U P A 2
H23Q H 0.6981 0.9730 0.9393 0.040 Uiso 0.5 1 calc R U P A 2
H23R H 0.7411 0.9442 0.9017 0.040 Uiso 0.5 1 calc R U P A 2
H23T H 0.7541 1.0279 0.9489 0.040 Uiso 0.5 1 calc R U P A 2
C24' C 0.7325(5) 0.7953(10) 0.9745(6) 0.027(3) Uani 0.5 1 d D U P A 2
H24Q H 0.6947 0.8028 0.9756 0.041 Uiso 0.5 1 calc R U P A 2
H24R H 0.7489 0.7498 1.0045 0.041 Uiso 0.5 1 calc R U P A 2
H24S H 0.7361 0.7706 0.9367 0.041 Uiso 0.5 1 calc R U P A 2
C25' C 0.7543(12) 0.9312(15) 1.0448(8) 0.025(4) Uani 0.5 1 d D U P A 2
H25Q H 0.7166 0.9423 1.0452 0.037 Uiso 0.5 1 calc R U P A 2
H25R H 0.7739 0.9921 1.0523 0.037 Uiso 0.5 1 calc R U P A 2
H25S H 0.7688 0.8843 1.0747 0.037 Uiso 0.5 1 calc R U P A 2
Pd1B Pd 0.53577(2) 0.65599(3) 0.74473(2) 0.01311(8) Uani 1 1 d . . . . .
P1B P 0.62176(6) 0.60727(11) 0.74915(6) 0.0143(3) Uani 1 1 d . . . . .
P2B P 0.56182(6) 0.81163(10) 0.76691(6) 0.0156(3) Uani 1 1 d . . . . .
O1B O 0.66576(15) 0.6866(3) 0.76988(18) 0.0183(8) Uani 1 1 d . . . . .
O2B O 0.61790(15) 0.8408(3) 0.75338(17) 0.0184(8) Uani 1 1 d . . . . .
B1B B 0.6684(3) 0.7907(5) 0.7603(3) 0.0195(13) Uani 1 1 d . . . . .
F1B F 0.68998(15) 0.8087(3) 0.71130(18) 0.0278(9) Uani 1 1 d . . . . .
F2B F 0.70378(14) 0.8280(3) 0.80801(17) 0.0286(8) Uani 1 1 d . . . . .
C1B C 0.5140(2) 0.4336(4) 0.7683(2) 0.0157(10) Uani 1 1 d . . . . .
C2B C 0.5204(2) 0.4388(5) 0.8288(3) 0.0201(11) Uani 1 1 d . . . . .
H2B H 0.5113 0.4962 0.8465 0.024 Uiso 1 1 calc R U . . .
C3B C 0.5399(3) 0.3599(5) 0.8623(3) 0.0260(14) Uani 1 1 d . . . . .
H3B H 0.5429 0.3633 0.9029 0.031 Uiso 1 1 calc R U . . .
C4B C 0.5550(3) 0.2762(5) 0.8380(3) 0.0271(14) Uani 1 1 d . . . . .
H4B H 0.5688 0.2230 0.8615 0.032 Uiso 1 1 calc R U . . .
C5B C 0.5496(3) 0.2714(5) 0.7788(3) 0.0242(13) Uani 1 1 d . . . . .
H5B H 0.5608 0.2151 0.7617 0.029 Uiso 1 1 calc R U . . .
C6B C 0.5282(2) 0.3471(5) 0.7444(3) 0.0211(12) Uani 1 1 d . . . . .
H6B H 0.5229 0.3408 0.7037 0.025 Uiso 1 1 calc R U . . .
C7B C 0.4937(2) 0.5162(4) 0.7312(2) 0.0184(11) Uani 1 1 d . . . . .
H7B H 0.4839 0.4981 0.6896 0.022 Uiso 1 1 calc R U . . .
C8B C 0.4592(2) 0.5860(4) 0.7468(3) 0.0177(11) Uani 1 1 d . . . . .
H8B H 0.4472 0.5797 0.7842 0.021 Uiso 1 1 calc R U . . .
C9B C 0.4464(2) 0.6693(4) 0.7136(2) 0.0181(11) Uani 1 1 d . . . . .
H9B H 0.4377 0.6500 0.6722 0.022 Uiso 1 1 calc R U . . .
C10B C 0.4097(2) 0.7450(4) 0.7228(3) 0.0185(11) Uani 1 1 d . . . . .
C11B C 0.3930(2) 0.8113(5) 0.6784(3) 0.0221(12) Uani 1 1 d . . . . .
H11B H 0.4055 0.8044 0.6435 0.027 Uiso 1 1 calc R U . . .
C12B C 0.3588(3) 0.8867(5) 0.6838(3) 0.0265(13) Uani 1 1 d . . . . .
H12B H 0.3481 0.9307 0.6530 0.032 Uiso 1 1 calc R U . . .
C13B C 0.3404(3) 0.8973(5) 0.7343(3) 0.0300(15) Uani 1 1 d . . . . .
H13B H 0.3170 0.9487 0.7386 0.036 Uiso 1 1 calc R U . . .
C14B C 0.3564(3) 0.8320(6) 0.7789(3) 0.0330(15) Uani 1 1 d . . . . .
H14B H 0.3442 0.8400 0.8139 0.040 Uiso 1 1 calc R U . . .
C15B C 0.3896(2) 0.7562(5) 0.7732(3) 0.0238(13) Uani 1 1 d . . . . .
H15B H 0.3990 0.7112 0.8037 0.029 Uiso 1 1 calc R U . . .
C16B C 0.6452(2) 0.5120(5) 0.7999(3) 0.0235(12) Uani 1 1 d . . . . .
H16D H 0.6823 0.4968 0.7986 0.035 Uiso 1 1 calc R U . . .
H16E H 0.6231 0.4545 0.7898 0.035 Uiso 1 1 calc R U . . .
H16F H 0.6429 0.5331 0.8388 0.035 Uiso 1 1 calc R U . . .
C17B C 0.6339(3) 0.5658(5) 0.6784(3) 0.0224(12) Uani 1 1 d . . . . .
C18B C 0.6074(5) 0.6377(6) 0.6339(3) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.6102 0.6151 0.5954 0.076 Uiso 1 1 calc R U . . .
H18B H 0.6251 0.7004 0.6413 0.076 Uiso 1 1 calc R U . . .
H18C H 0.5698 0.6441 0.6362 0.076 Uiso 1 1 calc R U . . .
C19B C 0.6079(3) 0.4680(5) 0.6626(3) 0.0330(17) Uani 1 1 d . . . . .
H19A H 0.6153 0.4469 0.6255 0.050 Uiso 1 1 calc R U . . .
H19B H 0.5694 0.4735 0.6598 0.050 Uiso 1 1 calc R U . . .
H19C H 0.6224 0.4208 0.6923 0.050 Uiso 1 1 calc R U . . .
C20B C 0.6929(3) 0.5591(7) 0.6796(4) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.6987 0.5370 0.6421 0.067 Uiso 1 1 calc R U . . .
H20B H 0.7090 0.5132 0.7095 0.067 Uiso 1 1 calc R U . . .
H20C H 0.7092 0.6227 0.6882 0.067 Uiso 1 1 calc R U . . .
C21B C 0.5198(2) 0.9051(5) 0.7300(3) 0.0250(13) Uani 1 1 d . . . . .
H21D H 0.5377 0.9675 0.7377 0.037 Uiso 1 1 calc R U . . .
H21E H 0.4861 0.9063 0.7437 0.037 Uiso 1 1 calc R U . . .
H21F H 0.5127 0.8924 0.6885 0.037 Uiso 1 1 calc R U . . .
C22B C 0.5664(2) 0.8355(6) 0.8447(3) 0.0246(12) Uani 1 1 d . . . . .
C23B C 0.5991(3) 0.7548(6) 0.8782(3) 0.0323(16) Uani 1 1 d . . . . .
H23A H 0.6039 0.7679 0.9196 0.048 Uiso 1 1 calc R U . . .
H23B H 0.6340 0.7514 0.8673 0.048 Uiso 1 1 calc R U . . .
H23C H 0.5805 0.6933 0.8695 0.048 Uiso 1 1 calc R U . . .
C24B C 0.5922(4) 0.9346(6) 0.8611(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.5925 0.9477 0.9018 0.069 Uiso 1 1 calc R U . . .
H24B H 0.5717 0.9848 0.8373 0.069 Uiso 1 1 calc R U . . .
H24C H 0.6289 0.9343 0.8547 0.069 Uiso 1 1 calc R U . . .
C25B C 0.5099(3) 0.8301(7) 0.8579(3) 0.0363(16) Uani 1 1 d . . . . .
H25A H 0.5123 0.8316 0.8997 0.054 Uiso 1 1 calc R U . . .
H25B H 0.4928 0.7701 0.8423 0.054 Uiso 1 1 calc R U . . .
H25C H 0.4889 0.8852 0.8403 0.054 Uiso 1 1 calc R U . . .
Pd1C Pd 0.22713(2) 0.50501(3) 0.60492(2) 0.01394(8) Uani 1 1 d . . . . .
P1C P 0.22260(6) 0.44175(12) 0.51472(6) 0.0183(3) Uani 1 1 d . . . . .
P2C P 0.13694(6) 0.53507(11) 0.58656(6) 0.0151(3) Uani 1 1 d . . . . .
O1C O 0.17627(19) 0.4784(4) 0.46612(17) 0.0280(11) Uani 1 1 d . . . . .
O2C O 0.10794(16) 0.5016(4) 0.52409(16) 0.0210(8) Uani 1 1 d . . . . .
B1C B 0.1242(3) 0.5219(6) 0.4678(3) 0.0268(16) Uani 1 1 d . . . . .
F1C F 0.08650(17) 0.4807(4) 0.42635(17) 0.0406(12) Uani 1 1 d . . . . .
F2C F 0.1262(2) 0.6197(3) 0.45833(18) 0.0391(11) Uani 1 1 d . . . . .
C1C C 0.3580(2) 0.4712(5) 0.6161(2) 0.0214(12) Uani 1 1 d . . . . .
C2C C 0.3847(3) 0.3842(5) 0.6086(3) 0.0277(14) Uani 1 1 d . . . . .
H2C H 0.3731 0.3252 0.6223 0.033 Uiso 1 1 calc R U . . .
C3C C 0.4280(3) 0.3853(7) 0.5810(3) 0.042(2) Uani 1 1 d . . . . .
H3C H 0.4461 0.3268 0.5767 0.051 Uiso 1 1 calc R U . . .
C4C C 0.4444(3) 0.4684(8) 0.5603(3) 0.047(2) Uani 1 1 d . . . . .
H4C H 0.4737 0.4678 0.5412 0.057 Uiso 1 1 calc R U . . .
C5C C 0.4184(3) 0.5559(7) 0.5669(3) 0.0361(18) Uani 1 1 d . . . . .
H5C H 0.4301 0.6142 0.5525 0.043 Uiso 1 1 calc R U . . .
C6C C 0.3752(3) 0.5563(5) 0.5949(3) 0.0253(13) Uani 1 1 d . . . . .
H6C H 0.3575 0.6152 0.5995 0.030 Uiso 1 1 calc R U . . .
C7C C 0.3113(2) 0.4664(4) 0.6446(2) 0.0171(11) Uani 1 1 d . . . . .
H7C H 0.3121 0.4049 0.6667 0.021 Uiso 1 1 calc R U . . .
C8C C 0.2948(2) 0.5424(4) 0.6760(2) 0.0177(11) Uani 1 1 d . . . . .
H8C H 0.3123 0.6070 0.6766 0.021 Uiso 1 1 calc R U . . .
C9C C 0.2500(2) 0.5308(4) 0.7010(2) 0.0153(10) Uani 1 1 d . . . . .
H9C H 0.2524 0.4674 0.7215 0.018 Uiso 1 1 calc R U . . .
C10C C 0.2310(2) 0.6047(4) 0.7370(2) 0.0161(11) Uani 1 1 d . . . . .
C11C C 0.2423(3) 0.7027(5) 0.7344(3) 0.0232(12) Uani 1 1 d . . . . .
H11C H 0.2631 0.7248 0.7078 0.028 Uiso 1 1 calc R U . . .
C12C C 0.2237(3) 0.7688(5) 0.7699(3) 0.0278(14) Uani 1 1 d . . . . .
H12C H 0.2313 0.8356 0.7672 0.033 Uiso 1 1 calc R U . . .
C13C C 0.1937(3) 0.7364(5) 0.8098(3) 0.0255(14) Uani 1 1 d . . . . .
H13C H 0.1810 0.7809 0.8344 0.031 Uiso 1 1 calc R U . . .
C14C C 0.1829(2) 0.6396(6) 0.8129(2) 0.0258(14) Uani 1 1 d . . . . .
H14C H 0.1630 0.6175 0.8401 0.031 Uiso 1 1 calc R U . . .
C15C C 0.2007(2) 0.5740(5) 0.7768(2) 0.0188(11) Uani 1 1 d . . . . .
H15C H 0.1923 0.5076 0.7792 0.023 Uiso 1 1 calc R U . . .
C16C C 0.2799(3) 0.4693(5) 0.4826(3) 0.0268(14) Uani 1 1 d . . . . .
H16G H 0.2734 0.4456 0.4429 0.040 Uiso 1 1 calc R U . . .
H16H H 0.3116 0.4379 0.5049 0.040 Uiso 1 1 calc R U . . .
H16I H 0.2854 0.5392 0.4828 0.040 Uiso 1 1 calc R U . . .
C17C C 0.2163(3) 0.3086(5) 0.5125(3) 0.0284(15) Uani 1 1 d . . . . .
C18C C 0.1616(5) 0.2827(7) 0.5239(5) 0.065(3) Uani 1 1 d . . . . .
H18D H 0.1520 0.2176 0.5094 0.098 Uiso 1 1 calc R U . . .
H18E H 0.1352 0.3288 0.5041 0.098 Uiso 1 1 calc R U . . .
H18F H 0.1623 0.2850 0.5653 0.098 Uiso 1 1 calc R U . . .
C19C C 0.2185(3) 0.2713(6) 0.4518(3) 0.0340(17) Uani 1 1 d . . . . .
H19D H 0.2124 0.2015 0.4502 0.051 Uiso 1 1 calc R U . . .
H19E H 0.2536 0.2853 0.4432 0.051 Uiso 1 1 calc R U . . .
H19F H 0.1909 0.3034 0.4235 0.051 Uiso 1 1 calc R U . . .
C20C C 0.2607(5) 0.2637(6) 0.5560(4) 0.077(4) Uani 1 1 d . . . . .
H20D H 0.2575 0.1933 0.5540 0.115 Uiso 1 1 calc R U . . .
H20E H 0.2582 0.2854 0.5948 0.115 Uiso 1 1 calc R U . . .
H20F H 0.2951 0.2831 0.5476 0.115 Uiso 1 1 calc R U . . .
C21C C 0.1045(3) 0.4598(5) 0.6311(3) 0.0276(14) Uani 1 1 d . . . . .
H21G H 0.0659 0.4702 0.6211 0.041 Uiso 1 1 calc R U . . .
H21H H 0.1175 0.4762 0.6716 0.041 Uiso 1 1 calc R U . . .
H21I H 0.1124 0.3920 0.6247 0.041 Uiso 1 1 calc R U . . .
C22C C 0.1106(2) 0.6575(5) 0.5948(3) 0.0250(12) Uani 1 1 d . . . . .
C23C C 0.1488(3) 0.7326(5) 0.5795(3) 0.0327(16) Uani 1 1 d . . . . .
H23D H 0.1343 0.7972 0.5830 0.049 Uiso 1 1 calc R U . . .
H23E H 0.1534 0.7223 0.5399 0.049 Uiso 1 1 calc R U . . .
H23F H 0.1833 0.7266 0.6058 0.049 Uiso 1 1 calc R U . . .
C24C C 0.1042(3) 0.6735(5) 0.6583(3) 0.0292(15) Uani 1 1 d . . . . .
H24D H 0.0988 0.7423 0.6648 0.044 Uiso 1 1 calc R U . . .
H24E H 0.1365 0.6514 0.6846 0.044 Uiso 1 1 calc R U . . .
H24F H 0.0735 0.6370 0.6655 0.044 Uiso 1 1 calc R U . . .
C25C C 0.0555(3) 0.6706(6) 0.5565(3) 0.0327(16) Uani 1 1 d . . . . .
H25D H 0.0405 0.7325 0.5652 0.049 Uiso 1 1 calc R U . . .
H25E H 0.0321 0.6182 0.5638 0.049 Uiso 1 1 calc R U . . .
H25F H 0.0587 0.6693 0.5160 0.049 Uiso 1 1 calc R U . . .
C1S C 0.5000 0.8627(13) 0.5000 0.034(4) Uani 0.6 2 d DS TU P B 1
H1S1 H 0.4681 0.9045 0.4945 0.041 Uiso 0.3 1 calc R U P B 1
H1S2 H 0.5319 0.9045 0.5055 0.041 Uiso 0.3 1 calc R U P B 1
Cl1S Cl 0.5022(3) 0.7882(5) 0.5616(2) 0.0425(17) Uani 0.6 1 d D U P B 1
C1S' C 0.498(3) 0.8562(19) 0.5144(11) 0.036(6) Uani 0.2 1 d D U P C -2
H1S3 H 0.4705 0.9075 0.5078 0.043 Uiso 0.2 1 calc R U P C -2
H1S4 H 0.5330 0.8860 0.5141 0.043 Uiso 0.2 1 calc R U P C -2
Cl1' Cl 0.4833(8) 0.7674(14) 0.4591(8) 0.061(5) Uani 0.2 1 d D U P C -2
Cl2' Cl 0.4988(10) 0.7993(17) 0.5823(8) 0.041(4) Uani 0.2 1 d D U P C -2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'
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
C9A Pd1A C8A 37.6(2) .
C9A Pd1A C7A 65.9(2) .
C8A Pd1A C7A 36.2(2) .
C9A Pd1A P2A 99.40(15) .
C8A Pd1A P2A 134.49(15) .
C7A Pd1A P2A 161.73(15) .
C9A Pd1A P1A 168.28(15) .
C8A Pd1A P1A 132.48(15) .
C7A Pd1A P1A 102.45(16) .
P2A Pd1A P1A 91.76(5) .
O1A P1A C17A 109.1(5) .
O1' P1A C16A 109.0(4) .
O1A P1A C16A 93.6(4) .
C17A P1A C16A 113.7(5) .
O1' P1A C17' 99.5(5) .
C16A P1A C17' 99.8(4) .
O1' P1A Pd1A 118.2(3) .
O1A P1A Pd1A 109.6(3) .
C17A P1A Pd1A 116.8(4) .
C16A P1A Pd1A 111.5(2) .
C17' P1A Pd1A 116.8(3) .
O2A P2A C21A 101.8(5) .
O2' P2A C21A 101.0(5) .
O2A P2A C22A 107.7(7) .
C21A P2A C22A 99.6(5) .
O2' P2A C22' 101.1(7) .
C21A P2A C22' 111.0(6) .
O2A P2A Pd1A 115.7(5) .
O2' P2A Pd1A 116.3(4) .
C21A P2A Pd1A 115.3(2) .
C22A P2A Pd1A 114.8(5) .
C22' P2A Pd1A 111.0(5) .
B1A O1A P1A 132.2(7) .
B1A O2A P2A 128.4(11) .
F1A B1A F2A 108.7(10) .
F1A B1A O2A 107.4(10) .
F2A B1A O2A 109.3(9) .
F1A B1A O1A 110.1(9) .
F2A B1A O1A 108.8(8) .
O2A B1A O1A 112.4(8) .
B1' O1' P1A 124.2(6) .
B1' O2' P2A 130.2(10) .
F1' B1' F2' 108.7(10) .
F1' B1' O2' 107.4(9) .
F2' B1' O2' 109.5(9) .
F1' B1' O1' 110.7(8) .
F2' B1' O1' 107.6(9) .
O2' B1' O1' 112.9(8) .
C6A C1A C2A 117.9(5) .
C6A C1A C7A 123.9(5) .
C2A C1A C7A 118.2(5) .
C3A C2A C1A 121.2(6) .
C2A C3A C4A 120.3(6) .
C3A C4A C5A 119.1(5) .
C6A C5A C4A 120.2(6) .
C5A C6A C1A 121.2(6) .
C8A C7A C1A 124.8(5) .
C8A C7A Pd1A 69.0(3) .
C1A C7A Pd1A 129.7(4) .
C7A C8A C9A 119.8(5) .
C7A C8A Pd1A 74.8(3) .
C9A C8A Pd1A 71.1(3) .
C8A C9A C10A 121.2(5) .
C8A C9A Pd1A 71.2(3) .
C10A C9A Pd1A 122.6(4) .
C15A C10A C11A 118.9(6) .
C15A C10A C9A 118.4(6) .
C11A C10A C9A 122.6(5) .
C12A C11A C10A 120.7(6) .
C11A C12A C13A 120.6(7) .
C14A C13A C12A 119.7(7) .
C13A C14A C15A 120.1(7) .
C10A C15A C14A 120.1(7) .
C18A C17A C19A 109.0(10) .
C18A C17A C20A 110.2(11) .
C19A C17A C20A 109.6(9) .
C18A C17A P1A 111.2(9) .
C19A C17A P1A 109.7(8) .
C20A C17A P1A 107.0(9) .
C18' C17' C19' 109.2(10) .
C18' C17' C20' 109.9(10) .
C19' C17' C20' 109.6(10) .
C18' C17' P1A 108.9(8) .
C19' C17' P1A 108.6(7) .
C20' C17' P1A 110.4(9) .
C24A C22A C23A 112.0(12) .
C24A C22A C25A 109.7(9) .
C23A C22A C25A 107.6(11) .
C24A C22A P2A 108.3(13) .
C23A C22A P2A 111.5(9) .
C25A C22A P2A 107.7(9) .
C24' C22' C23' 112.1(12) .
C24' C22' C25' 109.8(9) .
C23' C22' C25' 107.8(11) .
C24' C22' P2A 108.0(9) .
C23' C22' P2A 108.4(10) .
C25' C22' P2A 110.7(13) .
C8B Pd1B C7B 37.3(2) .
C8B Pd1B C9B 36.5(2) .
C7B Pd1B C9B 66.0(2) .
C8B Pd1B P1B 136.41(16) .
C7B Pd1B P1B 100.66(15) .
C9B Pd1B P1B 159.98(16) .
C8B Pd1B P2B 129.23(16) .
C7B Pd1B P2B 166.36(15) .
C9B Pd1B P2B 103.15(16) .
P1B Pd1B P2B 91.93(5) .
O1B P1B C16B 100.3(3) .
O1B P1B C17B 105.0(3) .
C16B P1B C17B 106.3(3) .
O1B P1B Pd1B 115.43(16) .
C16B P1B Pd1B 115.9(2) .
C17B P1B Pd1B 112.5(2) .
O2B P2B C21B 101.3(3) .
O2B P2B C22B 105.9(2) .
C21B P2B C22B 105.6(3) .
O2B P2B Pd1B 115.41(17) .
C21B P2B Pd1B 116.7(2) .
C22B P2B Pd1B 110.8(2) .
B1B O1B P1B 133.5(4) .
B1B O2B P2B 132.7(4) .
F2B B1B F1B 107.7(5) .
F2B B1B O2B 109.6(5) .
F1B B1B O2B 108.0(5) .
F2B B1B O1B 106.4(5) .
F1B B1B O1B 109.9(5) .
O2B B1B O1B 115.0(5) .
C6B C1B C2B 117.7(5) .
C6B C1B C7B 120.8(5) .
C2B C1B C7B 121.5(5) .
C3B C2B C1B 119.9(6) .
C4B C3B C2B 121.4(6) .
C5B C4B C3B 118.8(6) .
C6B C5B C4B 120.8(6) .
C5B C6B C1B 121.2(6) .
C8B C7B C1B 122.9(5) .
C8B C7B Pd1B 70.8(3) .
C1B C7B Pd1B 119.3(4) .
C9B C8B C7B 120.7(5) .
C9B C8B Pd1B 74.6(3) .
C7B C8B Pd1B 71.9(3) .
C8B C9B C10B 126.8(5) .
C8B C9B Pd1B 68.9(3) .
C10B C9B Pd1B 130.6(4) .
C15B C10B C11B 117.4(5) .
C15B C10B C9B 124.4(6) .
C11B C10B C9B 118.2(5) .
C12B C11B C10B 122.1(6) .
C13B C12B C11B 119.4(6) .
C12B C13B C14B 119.4(6) .
C15B C14B C13B 121.2(6) .
C14B C15B C10B 120.4(6) .
C20B C17B C18B 111.4(7) .
C20B C17B C19B 109.7(6) .
C18B C17B C19B 107.6(6) .
C20B C17B P1B 110.3(5) .
C18B C17B P1B 107.0(5) .
C19B C17B P1B 110.7(4) .
C23B C22B C25B 107.4(6) .
C23B C22B C24B 110.9(6) .
C25B C22B C24B 111.4(6) .
C23B C22B P2B 107.9(5) .
C25B C22B P2B 108.5(4) .
C24B C22B P2B 110.5(5) .
C8C Pd1C C7C 36.6(2) .
C8C Pd1C C9C 36.4(2) .
C7C Pd1C C9C 65.1(2) .
C8C Pd1C P1C 133.08(15) .
C7C Pd1C P1C 99.63(14) .
C9C Pd1C P1C 162.45(15) .
C8C Pd1C P2C 134.66(15) .
C7C Pd1C P2C 165.71(14) .
C9C Pd1C P2C 102.22(15) .
P1C Pd1C P2C 91.66(6) .
O1C P1C C16C 100.4(3) .
O1C P1C C17C 104.7(3) .
C16C P1C C17C 105.7(3) .
O1C P1C Pd1C 116.95(18) .
C16C P1C Pd1C 114.4(2) .
C17C P1C Pd1C 113.3(2) .
O2C P2C C21C 101.1(3) .
O2C P2C C22C 104.6(3) .
C21C P2C C22C 104.5(3) .
O2C P2C Pd1C 112.96(17) .
C21C P2C Pd1C 110.2(2) .
C22C P2C Pd1C 121.3(2) .
B1C O1C P1C 132.3(4) .
B1C O2C P2C 127.8(4) .
F1C B1C F2C 109.9(6) .
F1C B1C O1C 109.0(6) .
F2C B1C O1C 109.6(6) .
F1C B1C O2C 106.4(6) .
F2C B1C O2C 110.8(6) .
O1C B1C O2C 111.0(5) .
C6C C1C C2C 118.9(6) .
C6C C1C C7C 122.9(6) .
C2C C1C C7C 118.1(6) .
C3C C2C C1C 120.0(7) .
C4C C3C C2C 120.8(8) .
C3C C4C C5C 120.5(7) .
C6C C5C C4C 119.5(7) .
C1C C6C C5C 120.4(7) .
C8C C7C C1C 124.2(6) .
C8C C7C Pd1C 71.1(3) .
C1C C7C Pd1C 126.4(4) .
C9C C8C C7C 119.7(6) .
C9C C8C Pd1C 73.3(3) .
C7C C8C Pd1C 72.3(3) .
C8C C9C C10C 123.7(5) .
C8C C9C Pd1C 70.3(3) .
C10C C9C Pd1C 129.9(4) .
C11C C10C C15C 118.3(5) .
C11C C10C C9C 123.9(5) .
C15C C10C C9C 117.8(6) .
C12C C11C C10C 121.2(6) .
C11C C12C C13C 119.6(6) .
C14C C13C C12C 119.4(6) .
C13C C14C C15C 120.9(6) .
C14C C15C C10C 120.6(6) .
C20C C17C C18C 112.2(9) .
C20C C17C C19C 109.7(7) .
C18C C17C C19C 106.9(7) .
C20C C17C P1C 110.0(5) .
C18C C17C P1C 108.0(5) .
C19C C17C P1C 110.0(5) .
C23C C22C C25C 109.8(6) .
C23C C22C C24C 109.0(6) .
C25C C22C C24C 107.2(5) .
C23C C22C P2C 109.7(4) .
C25C C22C P2C 111.0(5) .
C24C C22C P2C 110.0(5) .
Cl1S C1S Cl1S 109.0(10) 2_656
Cl1' C1S' Cl2' 108.6(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1A C9A 2.213(5) .
Pd1A C8A 2.214(5) .
Pd1A C7A 2.288(5) .
Pd1A P2A 2.2889(14) .
Pd1A P1A 2.2944(15) .
P1A O1' 1.565(6) .
P1A O1A 1.615(6) .
P1A C17A 1.716(11) .
P1A C16A 1.801(7) .
P1A C17' 2.010(11) .
P2A O2A 1.523(16) .
P2A O2' 1.622(15) .
P2A C21A 1.809(7) .
P2A C22A 1.828(14) .
P2A C22' 1.882(15) .
O1A B1A 1.480(11) .
O2A B1A 1.472(12) .
B1A F1A 1.388(13) .
B1A F2A 1.397(11) .
O1' B1' 1.477(11) .
O2' B1' 1.470(12) .
B1' F1' 1.388(12) .
B1' F2' 1.396(12) .
C1A C6A 1.392(8) .
C1A C2A 1.405(8) .
C1A C7A 1.474(8) .
C2A C3A 1.376(8) .
C3A C4A 1.388(9) .
C4A C5A 1.402(9) .
C5A C6A 1.379(8) .
C7A C8A 1.402(8) .
C8A C9A 1.428(8) .
C9A C10A 1.470(8) .
C10A C15A 1.394(9) .
C10A C11A 1.397(9) .
C11A C12A 1.388(9) .
C12A C13A 1.388(11) .
C13A C14A 1.383(12) .
C14A C15A 1.415(10) .
C17A C18A 1.504(15) .
C17A C19A 1.513(13) .
C17A C20A 1.552(15) .
C17' C18' 1.502(14) .
C17' C19' 1.513(13) .
C17' C20' 1.553(15) .
C22A C24A 1.511(17) .
C22A C23A 1.525(13) .
C22A C25A 1.553(18) .
C22' C24' 1.506(17) .
C22' C23' 1.524(13) .
C22' C25' 1.556(19) .
Pd1B C8B 2.196(6) .
Pd1B C7B 2.210(6) .
Pd1B C9B 2.269(6) .
Pd1B P1B 2.2862(15) .
Pd1B P2B 2.2898(15) .
P1B O1B 1.582(4) .
P1B C16B 1.808(6) .
P1B C17B 1.857(6) .
P2B O2B 1.585(4) .
P2B C21B 1.797(7) .
P2B C22B 1.853(6) .
O1B B1B 1.465(8) .
O2B B1B 1.449(8) .
B1B F2B 1.401(8) .
B1B F1B 1.404(7) .
C1B C6B 1.405(9) .
C1B C2B 1.413(8) .
C1B C7B 1.475(8) .
C2B C3B 1.387(9) .
C3B C4B 1.386(10) .
C4B C5B 1.383(9) .
C5B C6B 1.375(9) .
C7B C8B 1.408(8) .
C8B C9B 1.398(8) .
C9B C10B 1.455(8) .
C10B C15B 1.398(8) .
C10B C11B 1.399(8) .
C11B C12B 1.386(9) .
C12B C13B 1.376(10) .
C13B C14B 1.390(9) .
C14B C15B 1.376(9) .
C17B C20B 1.506(10) .
C17B C18B 1.511(11) .
C17B C19B 1.525(9) .
C22B C23B 1.525(11) .
C22B C25B 1.540(9) .
C22B C24B 1.541(10) .
Pd1C C8C 2.226(6) .
Pd1C C7C 2.241(6) .
Pd1C C9C 2.265(5) .
Pd1C P1C 2.2923(15) .
Pd1C P2C 2.3027(16) .
P1C O1C 1.566(5) .
P1C C16C 1.821(6) .
P1C C17C 1.854(7) .
P2C O2C 1.589(4) .
P2C C21C 1.800(6) .
P2C C22C 1.852(7) .
O1C B1C 1.472(9) .
O2C B1C 1.500(8) .
B1C F1C 1.359(9) .
B1C F2C 1.378(9) .
C1C C6C 1.388(9) .
C1C C2C 1.415(9) .
C1C C7C 1.486(8) .
C2C C3C 1.393(10) .
C3C C4C 1.353(14) .
C4C C5C 1.408(13) .
C5C C6C 1.399(9) .
C7C C8C 1.403(8) .
C8C C9C 1.402(8) .
C9C C10C 1.475(8) .
C10C C11C 1.394(9) .
C10C C15C 1.403(8) .
C11C C12C 1.390(9) .
C12C C13C 1.405(10) .
C13C C14C 1.376(10) .
C14C C15C 1.386(9) .
C17C C20C 1.511(11) .
C17C C18C 1.521(12) .
C17C C19C 1.541(9) .
C22C C23C 1.521(10) .
C22C C25C 1.529(9) .
C22C C24C 1.562(9) .
C1S Cl1S 1.779(10) 2_656
C1S Cl1S 1.779(10) .
C1S' Cl1' 1.783(14) .
C1S' Cl2' 1.790(14) .
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
C17A P1A O1A B1A 74.2(11)
C16A P1A O1A B1A -169.1(10)
Pd1A P1A O1A B1A -54.8(10)
C21A P2A O2A B1A -179.8(11)
C22A P2A O2A B1A 75.9(13)
Pd1A P2A O2A B1A -54.0(14)
P2A O2A B1A F1A 154.2(12)
P2A O2A B1A F2A -88.1(13)
P2A O2A B1A O1A 32.9(15)
P1A O1A B1A F1A -87.0(13)
P1A O1A B1A F2A 154.0(8)
P1A O1A B1A O2A 32.8(14)
C16A P1A O1' B1' -164.8(8)
C17' P1A O1' B1' 91.4(9)
Pd1A P1A O1' B1' -36.2(9)
C21A P2A O2' B1' -125.3(12)
C22' P2A O2' B1' 120.5(13)
Pd1A P2A O2' B1' 0.2(15)
P2A O2' B1' F1' 79.0(14)
P2A O2' B1' F2' -163.1(13)
P2A O2' B1' O1' -43.3(16)
P1A O1' B1' F1' -56.2(11)
P1A O1' B1' F2' -174.8(9)
P1A O1' B1' O2' 64.3(12)
C6A C1A C2A C3A 0.9(9)
C7A C1A C2A C3A 179.5(5)
C1A C2A C3A C4A 0.9(9)
C2A C3A C4A C5A -2.1(9)
C3A C4A C5A C6A 1.5(9)
C4A C5A C6A C1A 0.3(9)
C2A C1A C6A C5A -1.4(9)
C7A C1A C6A C5A 180.0(6)
C6A C1A C7A C8A 18.7(9)
C2A C1A C7A C8A -159.9(5)
C6A C1A C7A Pd1A -71.9(7)
C2A C1A C7A Pd1A 109.5(6)
C1A C7A C8A C9A 178.4(5)
Pd1A C7A C8A C9A -57.1(4)
C1A C7A C8A Pd1A -124.4(5)
C7A C8A C9A C10A 176.3(5)
Pd1A C8A C9A C10A 117.4(5)
C7A C8A C9A Pd1A 58.9(5)
C8A C9A C10A C15A 149.6(6)
Pd1A C9A C10A C15A -123.8(5)
C8A C9A C10A C11A -31.8(8)
Pd1A C9A C10A C11A 54.8(7)
C15A C10A C11A C12A 0.3(8)
C9A C10A C11A C12A -178.3(5)
C10A C11A C12A C13A 0.5(9)
C11A C12A C13A C14A -0.8(10)
C12A C13A C14A C15A 0.3(10)
C11A C10A C15A C14A -0.8(9)
C9A C10A C15A C14A 177.9(6)
C13A C14A C15A C10A 0.5(10)
O1A P1A C17A C18A 44.7(11)
C16A P1A C17A C18A -58.3(11)
Pd1A P1A C17A C18A 169.6(9)
O1A P1A C17A C19A 165.4(8)
C16A P1A C17A C19A 62.4(10)
Pd1A P1A C17A C19A -69.7(10)
O1A P1A C17A C20A -75.7(8)
C16A P1A C17A C20A -178.7(7)
Pd1A P1A C17A C20A 49.2(8)
O2A P2A C22A C24A 39.6(12)
C21A P2A C22A C24A -66.2(10)
Pd1A P2A C22A C24A 170.1(9)
O2A P2A C22A C23A 163.3(10)
C21A P2A C22A C23A 57.5(11)
Pd1A P2A C22A C23A -66.3(11)
O2A P2A C22A C25A -78.9(10)
C21A P2A C22A C25A 175.3(8)
Pd1A P2A C22A C25A 51.5(10)
O2' P2A C22' C24' -56.0(12)
C21A P2A C22' C24' -162.4(9)
Pd1A P2A C22' C24' 68.0(11)
O2' P2A C22' C23' -177.6(10)
C21A P2A C22' C23' 76.0(11)
Pd1A P2A C22' C23' -53.7(11)
O2' P2A C22' C25' 64.3(10)
C21A P2A C22' C25' -42.2(10)
Pd1A P2A C22' C25' -171.8(9)
C16B P1B O1B B1B -162.6(5)
C17B P1B O1B B1B 87.2(6)
Pd1B P1B O1B B1B -37.3(6)
C21B P2B O2B B1B -167.5(5)
C22B P2B O2B B1B 82.5(6)
Pd1B P2B O2B B1B -40.5(6)
P2B O2B B1B F2B -104.4(6)
P2B O2B B1B F1B 138.6(4)
P2B O2B B1B O1B 15.4(8)
P1B O1B B1B F2B 153.3(4)
P1B O1B B1B F1B -90.4(6)
P1B O1B B1B O2B 31.8(8)
C6B C1B C2B C3B -0.1(8)
C7B C1B C2B C3B -179.6(5)
C1B C2B C3B C4B 2.0(9)
C2B C3B C4B C5B -1.0(9)
C3B C4B C5B C6B -1.9(10)
C4B C5B C6B C1B 3.8(10)
C2B C1B C6B C5B -2.7(9)
C7B C1B C6B C5B 176.8(5)
C6B C1B C7B C8B 152.6(6)
C2B C1B C7B C8B -27.9(8)
C6B C1B C7B Pd1B -122.3(5)
C2B C1B C7B Pd1B 57.2(6)
C1B C7B C8B C9B 171.9(5)
Pd1B C7B C8B C9B 58.8(5)
C1B C7B C8B Pd1B 113.1(5)
C7B C8B C9B C10B 176.9(5)
Pd1B C8B C9B C10B -125.6(6)
C7B C8B C9B Pd1B -57.5(5)
C8B C9B C10B C15B 13.9(10)
Pd1B C9B C10B C15B -79.0(7)
C8B C9B C10B C11B -166.0(6)
Pd1B C9B C10B C11B 101.1(6)
C15B C10B C11B C12B 1.2(9)
C9B C10B C11B C12B -178.8(6)
C10B C11B C12B C13B 0.0(10)
C11B C12B C13B C14B -0.1(11)
C12B C13B C14B C15B -1.0(12)
C13B C14B C15B C10B 2.3(11)
C11B C10B C15B C14B -2.3(10)
C9B C10B C15B C14B 177.7(6)
O1B P1B C17B C20B 39.1(6)
C16B P1B C17B C20B -66.7(6)
Pd1B P1B C17B C20B 165.4(5)
O1B P1B C17B C18B -82.3(6)
C16B P1B C17B C18B 171.9(5)
Pd1B P1B C17B C18B 44.0(6)
O1B P1B C17B C19B 160.8(5)
C16B P1B C17B C19B 55.0(6)
Pd1B P1B C17B C19B -72.9(5)
O2B P2B C22B C23B -76.2(5)
C21B P2B C22B C23B 176.9(4)
Pd1B P2B C22B C23B 49.6(5)
O2B P2B C22B C25B 167.7(5)
C21B P2B C22B C25B 60.8(6)
Pd1B P2B C22B C25B -66.5(6)
O2B P2B C22B C24B 45.3(6)
C21B P2B C22B C24B -61.7(6)
Pd1B P2B C22B C24B 171.1(5)
C16C P1C O1C B1C -147.3(7)
C17C P1C O1C B1C 103.3(7)
Pd1C P1C O1C B1C -23.0(7)
C21C P2C O2C B1C -166.3(6)
C22C P2C O2C B1C 85.3(6)
Pd1C P2C O2C B1C -48.6(6)
P1C O1C B1C F1C -135.9(5)
P1C O1C B1C F2C 103.7(6)
P1C O1C B1C O2C -19.0(9)
P2C O2C B1C F1C -178.5(4)
P2C O2C B1C F2C -59.1(8)
P2C O2C B1C O1C 63.0(8)
C6C C1C C2C C3C 0.9(10)
C7C C1C C2C C3C 178.7(6)
C1C C2C C3C C4C -1.1(12)
C2C C3C C4C C5C 0.8(13)
C3C C4C C5C C6C -0.2(12)
C2C C1C C6C C5C -0.4(10)
C7C C1C C6C C5C -178.0(6)
C4C C5C C6C C1C 0.0(10)
C6C C1C C7C C8C -29.9(9)
C2C C1C C7C C8C 152.4(6)
C6C C1C C7C Pd1C 60.9(8)
C2C C1C C7C Pd1C -116.8(6)
C1C C7C C8C C9C 179.7(5)
Pd1C C7C C8C C9C 58.0(5)
C1C C7C C8C Pd1C 121.7(6)
C7C C8C C9C C10C 177.0(5)
Pd1C C8C C9C C10C -125.5(5)
C7C C8C C9C Pd1C -57.5(5)
C8C C9C C10C C11C 23.2(9)
Pd1C C9C C10C C11C -68.4(8)
C8C C9C C10C C15C -155.6(6)
Pd1C C9C C10C C15C 112.8(6)
C15C C10C C11C C12C -0.5(9)
C9C C10C C11C C12C -179.3(6)
C10C C11C C12C C13C 1.0(10)
C11C C12C C13C C14C -0.4(10)
C12C C13C C14C C15C -0.7(10)
C13C C14C C15C C10C 1.1(9)
C11C C10C C15C C14C -0.5(9)
C9C C10C C15C C14C 178.4(5)
O1C P1C C17C C20C 177.4(7)
C16C P1C C17C C20C 71.9(7)
Pd1C P1C C17C C20C -54.0(7)
O1C P1C C17C C18C -59.8(7)
C16C P1C C17C C18C -165.3(6)
Pd1C P1C C17C C18C 68.7(7)
O1C P1C C17C C19C 56.5(6)
C16C P1C C17C C19C -49.0(6)
Pd1C P1C C17C C19C -175.0(4)
O2C P2C C22C C23C -96.1(5)
C21C P2C C22C C23C 158.1(5)
Pd1C P2C C22C C23C 33.0(5)
O2C P2C C22C C25C 25.4(5)
C21C P2C C22C C25C -80.4(5)
Pd1C P2C C22C C25C 154.5(4)
O2C P2C C22C C24C 143.9(4)
C21C P2C C22C C24C 38.1(5)
Pd1C P2C C22C C24C -87.0(5)
