 
data_220310RAL_LLR_PdBr_100K_2H

 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety '2(C24 B F20), 2(C36 H 61.5 Br P2 Pd, 2(C7 H8)'
_chemical_formula_sum           'C134 H139 B2 Br2 F40 P4 Pd2' 
_chemical_formula_weight          3027.56

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'
 'F'  'F'   0.0727   0.0534
 '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'
 'Br'  'Br'  -0.6763   1.2805
 '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'
 'B'  'B'   0.0090   0.0039
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.2683(3)
_cell_length_b                    13.6936(3)
_cell_length_c                    18.2901(3)
_cell_angle_alpha                 97.291(2)
_cell_angle_beta                  100.914(2)
_cell_angle_gamma                 98.365(2)
_cell_volume                      3187.26(12)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     22465
_cell_measurement_theta_min       3.283
_cell_measurement_theta_max       76.329
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.577          
_exptl_crystal_F_000              1535
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.184
_exptl_crystal_size_mid           0.111
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     4.445
_shelx_estimated_absorpt_T_min    0.495
_shelx_estimated_absorpt_T_max    0.718
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.218
_oxdiff_exptl_absorpt_empirical_full_max           3.577
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_correction_T_min   0.840
_exptl_absorpt_correction_T_max   1.000
_diffrn_ambient_temperature       100(2)
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_method 'ω scans'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_type HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number             69053
_diffrn_reflns_av_unetI/netI      0.1209
_diffrn_reflns_av_R_equivalents   0.1410
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.304
_diffrn_reflns_theta_max          76.686
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.958
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.958
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.958
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              12856
_reflns_number_gt                 9663
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection     'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement     'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction      'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material   'SHELXTL'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+29.7011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          12856
_refine_ls_number_parameters      804
_refine_ls_number_restraints      17
_refine_ls_R_factor_all           0.1286
_refine_ls_R_factor_gt            0.0891
_refine_ls_wR_factor_ref          0.1922
_refine_ls_wR_factor_gt           0.1800
_refine_ls_goodness_of_fit_ref    1.073
_refine_ls_restrained_S_all       1.074
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 0.35395(4) 0.29577(4) 0.26953(3) 0.02261(13) Uani 1 1 d . . . . .
Br1 Br 0.54070(5) 0.32587(6) 0.31187(4) 0.03142(18) Uani 1 1 d . . . . .
P2 P 0.31432(13) 0.21381(12) 0.36672(9) 0.0234(3) Uani 1 1 d . . . . .
P1 P 0.34646(13) 0.34824(12) 0.15235(9) 0.0227(3) Uani 1 1 d . . . . .
F10 F -0.1058(3) 0.0801(3) 0.8165(2) 0.0299(8) Uani 1 1 d . . . . .
F6 F -0.0156(3) 0.4262(3) 0.9126(2) 0.0296(8) Uani 1 1 d . . . . .
F15 F 0.1716(3) 0.3487(3) 0.9300(2) 0.0299(8) Uani 1 1 d . . . . .
F12 F 0.1903(3) 0.5634(3) 0.7026(2) 0.0329(9) Uani 1 1 d . . . . .
F11 F 0.0542(3) 0.3967(3) 0.6775(2) 0.0283(8) Uani 1 1 d . . . . .
F13 F 0.3166(3) 0.6305(3) 0.8412(2) 0.0353(9) Uani 1 1 d . . . . .
F20 F -0.1170(3) 0.3935(3) 0.7516(2) 0.0331(9) Uani 1 1 d . . . . .
F1 F 0.0911(3) 0.1388(3) 0.9225(2) 0.0332(9) Uani 1 1 d . . . . .
F16 F -0.0482(3) 0.0725(3) 0.6686(2) 0.0359(10) Uani 1 1 d . . . . .
F14 F 0.3115(3) 0.5166(3) 0.9529(2) 0.0348(9) Uani 1 1 d . . . . .
F5 F 0.1351(3) 0.2062(3) 0.6809(2) 0.0364(10) Uani 1 1 d . . . . .
F7 F -0.1384(3) 0.4022(3) 1.0092(2) 0.0373(10) Uani 1 1 d . . . . .
F8 F -0.2494(3) 0.2192(4) 1.0118(2) 0.0402(10) Uani 1 1 d . . . . .
F9 F -0.2319(3) 0.0587(3) 0.9130(2) 0.0366(10) Uani 1 1 d . . . . .
F2 F 0.2350(3) 0.0254(3) 0.9253(3) 0.0413(11) Uani 1 1 d . . . . .
F19 F -0.2731(4) 0.3701(4) 0.6328(3) 0.0513(13) Uani 1 1 d . . . . .
F17 F -0.2021(4) 0.0517(4) 0.5499(2) 0.0495(13) Uani 1 1 d . . . . .
F18 F -0.3192(4) 0.1987(5) 0.5293(3) 0.0585(15) Uani 1 1 d . . . . .
F4 F 0.2775(4) 0.0882(4) 0.6842(3) 0.0612(15) Uani 1 1 d . . . . .
F3 F 0.3311(4) -0.0033(4) 0.8071(4) 0.0634(16) Uani 1 1 d . . . . .
C8 C -0.0648(5) 0.3326(5) 0.9105(4) 0.0252(14) Uani 1 1 d . . . . .
C16 C 0.2498(5) 0.5434(5) 0.8288(4) 0.0268(14) Uani 1 1 d . . . . .
C7 C -0.0509(5) 0.2536(5) 0.8601(3) 0.0216(13) Uani 1 1 d . . . . .
C20 C -0.0990(6) 0.1505(5) 0.6621(4) 0.0291(15) Uani 1 1 d . . . . .
C25 C 0.3858(5) 0.4809(5) 0.1447(4) 0.0260(14) Uani 1 1 d . . . . .
H25 H 0.387772 0.484922 0.090773 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1723(5) 0.4007(5) 0.8716(4) 0.0255(14) Uani 1 1 d . . . . .
C13 C 0.1014(5) 0.3646(5) 0.8042(3) 0.0218(13) Uani 1 1 d . . . . .
C15 C 0.1858(5) 0.5103(5) 0.7589(4) 0.0263(14) Uani 1 1 d . . . . .
C14 C 0.1138(5) 0.4216(5) 0.7485(4) 0.0250(14) Uani 1 1 d . . . . .
C26 C 0.3113(5) 0.5484(5) 0.1682(4) 0.0293(15) Uani 1 1 d . . . . .
H26A H 0.241015 0.525547 0.135639 0.035 Uiso 1 1 calc R U . . .
H26B H 0.305943 0.544099 0.220994 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1114(5) 0.1629(5) 0.8635(4) 0.0253(14) Uani 1 1 d . . . . .
C55 C 0.3620(5) 0.0943(5) 0.3674(4) 0.0251(14) Uani 1 1 d . . . . .
H55 H 0.319299 0.052252 0.395167 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4759(5) 0.1046(5) 0.4066(4) 0.0296(15) Uani 1 1 d . . . . .
H56A H 0.485562 0.135721 0.459938 0.036 Uiso 1 1 calc R U . . .
H56B H 0.520129 0.148633 0.381873 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1772(5) 0.1492(5) 0.9131(4) 0.0280(14) Uani 1 1 d . . . . .
C97 C 0.4282(5) 0.2814(5) 0.1004(4) 0.0256(14) Uani 1 1 d . . . . .
H31 H 0.501615 0.315919 0.121628 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3210(6) 0.2304(6) 0.5234(4) 0.0334(16) Uani 1 1 d . . . . .
H54A H 0.350714 0.168171 0.523460 0.040 Uiso 1 1 calc R U . . .
H54B H 0.244079 0.211829 0.512840 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1012(5) 0.1765(5) 0.7997(4) 0.0270(14) Uani 1 1 d . . . . .
C23 C -0.2156(6) 0.2971(6) 0.6412(4) 0.0361(17) Uani 1 1 d . . . . .
C17 C 0.2449(5) 0.4869(5) 0.8849(4) 0.0266(14) Uani 1 1 d . . . . .
C59 C 0.3786(6) -0.0615(5) 0.2825(4) 0.0311(15) Uani 1 1 d . . . . .
H59A H 0.369931 -0.092202 0.229138 0.037 Uiso 1 1 calc R U . . .
H59B H 0.334345 -0.106345 0.306615 0.037 Uiso 1 1 calc R U . . .
C9 C -0.1300(5) 0.3216(5) 0.9617(4) 0.0286(15) Uani 1 1 d . . . . .
C10 C -0.1855(5) 0.2300(6) 0.9630(4) 0.0288(15) Uani 1 1 d . . . . .
C2 C 0.1329(5) 0.1288(5) 0.8602(4) 0.0291(15) Uani 1 1 d . . . . .
C28 C 0.4607(6) 0.6942(5) 0.2056(4) 0.0323(16) Uani 1 1 d . . . . .
H28A H 0.461675 0.698059 0.260154 0.039 Uiso 1 1 calc R U . . .
H28B H 0.484689 0.762407 0.196036 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3507(6) 0.6567(5) 0.1613(4) 0.0311(15) Uani 1 1 d . . . . .
H27A H 0.348171 0.661795 0.107446 0.037 Uiso 1 1 calc R U . . .
H27B H 0.303964 0.699803 0.179544 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3536(5) 0.2861(5) 0.4616(4) 0.0285(14) Uani 1 1 d . . . . .
H49 H 0.431531 0.300496 0.473565 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2088(5) 0.3007(5) 0.1022(4) 0.0262(14) Uani 1 1 d . . . . .
H37A H 0.186363 0.349669 0.069846 0.017(16) Uiso 1 1 calc R . . . .
H37B H 0.206856 0.237628 0.068500 0.04(2) Uiso 1 1 calc R . . . .
C19 C -0.0707(5) 0.2361(5) 0.7165(4) 0.0242(13) Uani 1 1 d . . . . .
C57 C 0.5096(6) 0.0023(6) 0.4033(4) 0.0349(16) Uani 1 1 d . . . . .
H57A H 0.584411 0.010997 0.427379 0.042 Uiso 1 1 calc R U . . .
H57B H 0.469605 -0.039400 0.432118 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1560(5) 0.1611(5) 0.7431(4) 0.0302(15) Uani 1 1 d . . . . .
C21 C -0.1802(6) 0.1381(6) 0.5997(4) 0.0369(18) Uani 1 1 d . . . . .
C48 C 0.1689(5) 0.1743(5) 0.3424(4) 0.0265(14) Uani 1 1 d . . . . .
H48B H 0.153100 0.100414 0.330981 0.04(2) Uiso 1 1 calc R . . . .
H48A H 0.141432 0.194674 0.387655 0.06(3) Uiso 1 1 calc R . . . .
C58 C 0.4921(6) -0.0513(6) 0.3223(4) 0.0351(17) Uani 1 1 d . . . . .
H58A H 0.537349 -0.013065 0.294629 0.042 Uiso 1 1 calc R U . . .
H58B H 0.511382 -0.118432 0.322496 0.042 Uiso 1 1 calc R U . . .
C22 C -0.2382(5) 0.2107(7) 0.5892(4) 0.0388(19) Uani 1 1 d . . . . .
C34 C 0.4954(6) 0.1310(6) -0.0003(4) 0.0351(17) Uani 1 1 d . . . . .
H34A H 0.554700 0.106841 -0.018188 0.042 Uiso 1 1 calc R U . . .
H34B H 0.430564 0.085827 -0.027914 0.042 Uiso 1 1 calc R U . . .
C24 C -0.1347(5) 0.3066(5) 0.7027(4) 0.0280(14) Uani 1 1 d . . . . .
C51 C 0.3570(7) 0.4512(6) 0.5410(4) 0.0433(19) Uani 1 1 d . . . . .
H51A H 0.329901 0.514872 0.541635 0.052 Uiso 1 1 calc R U . . .
H51B H 0.434070 0.467223 0.551696 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4091(6) 0.2837(6) 0.0152(4) 0.0358(17) Uani 1 1 d . . . . .
H32A H 0.338648 0.246595 -0.009581 0.043 Uiso 1 1 calc R U . . .
H32B H 0.413207 0.353656 0.005826 0.043 Uiso 1 1 calc R U . . .
C60 C 0.3431(6) 0.0394(5) 0.2855(4) 0.0301(15) Uani 1 1 d . . . . .
H60A H 0.267893 0.029384 0.262283 0.036 Uiso 1 1 calc R U . . .
H60B H 0.381407 0.081260 0.255838 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5348(6) 0.6264(5) 0.1843(5) 0.0351(16) Uani 1 1 d . . . . .
H29A H 0.604661 0.649940 0.217353 0.042 Uiso 1 1 calc R U . . .
H29B H 0.541303 0.629683 0.131601 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2308(6) 0.1014(6) 0.7437(5) 0.0394(19) Uani 1 1 d . . . . .
C53 C 0.3594(6) 0.2965(6) 0.6016(4) 0.0407(18) Uani 1 1 d . . . . .
H53A H 0.332903 0.261348 0.640110 0.049 Uiso 1 1 calc R U . . .
H53B H 0.436476 0.307925 0.614944 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4964(5) 0.5187(5) 0.1919(4) 0.0330(16) Uani 1 1 d . . . . .
H30A H 0.496761 0.514241 0.245581 0.040 Uiso 1 1 calc R U . . .
H30B H 0.544181 0.475727 0.175107 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4240(7) 0.1740(5) 0.1150(4) 0.0359(17) Uani 1 1 d . . . . .
H36A H 0.354512 0.134301 0.090635 0.043 Uiso 1 1 calc R U . . .
H36B H 0.434718 0.172719 0.169911 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2088(6) 0.0689(5) 0.8642(5) 0.0337(16) Uani 1 1 d . . . . .
C52 C 0.3224(7) 0.3965(6) 0.6022(4) 0.0433(19) Uani 1 1 d . . . . .
H52A H 0.350967 0.438425 0.652145 0.052 Uiso 1 1 calc R U . . .
H52B H 0.245388 0.385449 0.593914 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5081(7) 0.1279(6) 0.0836(5) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.577632 0.164953 0.110531 0.053 Uiso 1 1 calc R U . . .
H35B H 0.503609 0.057639 0.092396 0.053 Uiso 1 1 calc R U . . .
B1 B 0.0199(6) 0.2574(6) 0.7950(4) 0.0247(15) Uani 1 1 d . . . . .
C33 C 0.4911(7) 0.2359(6) -0.0173(5) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.476102 0.233822 -0.072663 0.052 Uiso 1 1 calc R U . . .
H33B H 0.560313 0.278271 0.003519 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2575(6) 0.0550(6) 0.8047(5) 0.0416(19) Uani 1 1 d . . . . .
C50 C 0.3176(6) 0.3878(5) 0.4634(4) 0.0356(17) Uani 1 1 d . . . . .
H50A H 0.344197 0.423414 0.425175 0.043 Uiso 1 1 calc R U . . .
H50B H 0.240502 0.377381 0.450500 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1282(5) 0.2809(5) 0.1517(4) 0.0233(13) Uani 1 1 d . . . . .
C39 C 0.0358(5) 0.2003(5) 0.1098(4) 0.0281(14) Uani 1 1 d . . . . .
H39A H 0.061216 0.138464 0.093129 0.034 Uiso 1 1 calc R U . . .
H39B H -0.000831 0.223374 0.064588 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0404(5) 0.1781(5) 0.1624(4) 0.0280(14) Uani 1 1 d . . . . .
H40A H -0.101366 0.126854 0.133966 0.034 Uiso 1 1 calc R U . . .
C41 C -0.0795(5) 0.2738(5) 0.1894(4) 0.0323(16) Uani 1 1 d . . . . .
H41A H -0.116104 0.299686 0.145501 0.039 Uiso 1 1 calc R U . . .
H41B H -0.129130 0.259092 0.222333 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0140(5) 0.3521(5) 0.2330(4) 0.0285(15) Uani 1 1 d . . . . .
H42A H 0.000000 0.413000 0.250000 0.034 Uiso 0.5 1 d . U P . .
C43 C 0.0696(5) 0.3115(5) 0.3011(4) 0.0255(14) Uani 1 1 d . . . . .
H43B H 0.020728 0.297367 0.334655 0.031 Uiso 1 1 calc R U . . .
H43A H 0.128980 0.362799 0.329927 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1097(5) 0.2156(5) 0.2763(4) 0.0250(14) Uani 1 1 d . . . . .
C45 C 0.0146(5) 0.1371(5) 0.2308(4) 0.0277(14) Uani 1 1 d . . . . .
H45A H 0.038457 0.074693 0.213366 0.033 Uiso 1 1 calc R U . . .
H45B H -0.034897 0.121344 0.263618 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0891(5) 0.3752(5) 0.1806(4) 0.0253(14) Uani 1 1 d . . . . .
H46A H 0.052902 0.402381 0.137241 0.030 Uiso 1 1 calc R U . . .
H46B H 0.149189 0.426533 0.208240 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1787(5) 0.2410(5) 0.2213(4) 0.0231(13) Uani 1 1 d D . . . .
H47A H 0.208(3) 0.192(2) 0.205(3) 0.028 Uiso 1 1 d D U . . .
H47B H 0.226(3) 0.293(2) 0.242(3) 0.028 Uiso 1 1 d D U . . .
C2O C 0.9863(9) 0.2671(7) 0.5031(7) 0.0884(15) Uani 1 1 d D . . . .
H2O H 1.040354 0.301990 0.543702 0.106 Uiso 1 1 calc R U . . .
C5O C 0.8380(10) 0.1711(8) 0.3909(7) 0.0884(15) Uani 1 1 d D . . . .
H5O H 0.782386 0.135440 0.351728 0.106 Uiso 1 1 calc R U . . .
C6O C 0.8295(9) 0.2689(7) 0.4110(6) 0.0884(15) Uani 1 1 d D . . . .
H6O H 0.776187 0.300884 0.387243 0.106 Uiso 1 1 calc R U . . .
C3O C 0.9833(10) 0.1686(7) 0.4757(6) 0.0884(15) Uani 1 1 d D . . . .
H3O H 1.035446 0.135817 0.499979 0.106 Uiso 1 1 calc R U . . .
C4O C 0.9103(8) 0.1142(9) 0.4158(6) 0.0884(15) Uani 1 1 d D . . . .
H4O H 0.909856 0.047058 0.394622 0.106 Uiso 1 1 calc R U . . .
C1O C 0.9091(8) 0.3139(9) 0.4702(6) 0.0884(15) Uani 1 1 d D U . . .
C7O C 0.8938(11) 0.4170(10) 0.4966(8) 0.0884(15) Uani 1 1 d . . . . .
H7O1 H 0.873585 0.450106 0.452963 0.133 Uiso 1 1 calc R U . . .
H7O2 H 0.958894 0.455020 0.528606 0.133 Uiso 1 1 calc R U . . .
H7O3 H 0.838724 0.413842 0.525641 0.133 Uiso 1 1 calc R U . . .
 
 
_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 C47 2.301(6) . ?
Pd1 P2 2.3204(17) . ?
Pd1 P1 2.3347(17) . ?
Pd1 Br1 2.4092(8) . ?
Pd1 H47B 1.67(4) . ?
P2 C49 1.827(7) . ?
P2 C55 1.839(7) . ?
P2 C48 1.877(7) . ?
P1 C97 1.836(7) . ?
P1 C25 1.847(7) . ?
P1 C37 1.863(7) . ?
F10 C12 1.353(7) . ?
F6 C8 1.344(8) . ?
F15 C18 1.358(8) . ?
F12 C15 1.339(8) . ?
F11 C14 1.359(7) . ?
F13 C16 1.344(7) . ?
F20 C24 1.357(8) . ?
F1 C2 1.357(8) . ?
F16 C20 1.349(8) . ?
F14 C17 1.358(8) . ?
F5 C6 1.366(8) . ?
F7 C9 1.348(8) . ?
F8 C10 1.349(7) . ?
F9 C11 1.342(8) . ?
F2 C3 1.344(9) . ?
F19 C23 1.350(9) . ?
F17 C21 1.355(8) . ?
F18 C22 1.356(8) . ?
F4 C5 1.357(9) . ?
F3 C4 1.347(8) . ?
C8 C7 1.387(9) . ?
C8 C9 1.397(9) . ?
C16 C17 1.367(10) . ?
C16 C15 1.375(10) . ?
C7 C12 1.393(9) . ?
C7 B1 1.651(10) . ?
C20 C21 1.388(11) . ?
C20 C19 1.393(9) . ?
C25 C26 1.530(9) . ?
C25 C30 1.534(10) . ?
C25 H25 1.0000 . ?
C18 C17 1.374(10) . ?
C18 C13 1.386(9) . ?
C13 C14 1.379(9) . ?
C13 B1 1.661(10) . ?
C15 C14 1.400(9) . ?
C26 C27 1.528(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C12 C11 1.384(9) . ?
C55 C56 1.523(9) . ?
C55 C60 1.546(9) . ?
C55 H55 1.0000 . ?
C56 C57 1.528(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C11 C10 1.373(10) . ?
C97 C36 1.524(9) . ?
C97 C32 1.536(10) . ?
C97 H31 1.0000 . ?
C54 C49 1.535(10) . ?
C54 C53 1.544(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1 C2 1.384(10) . ?
C1 C6 1.385(10) . ?
C1 B1 1.653(10) . ?
C23 C22 1.378(12) . ?
C23 C24 1.378(10) . ?
C59 C60 1.521(10) . ?
C59 C58 1.522(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C9 C10 1.365(10) . ?
C2 C3 1.386(9) . ?
C28 C27 1.510(10) . ?
C28 C29 1.516(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C49 C50 1.535(10) . ?
C49 H49 1.0000 . ?
C37 C38 1.543(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 C24 1.391(9) . ?
C19 B1 1.652(10) . ?
C57 C58 1.528(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C6 C5 1.374(9) . ?
C21 C22 1.354(12) . ?
C48 C44 1.531(9) . ?
C48 H48B 0.9900 . ?
C48 H48A 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C34 C33 1.515(11) . ?
C34 C35 1.520(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C51 C50 1.523(10) . ?
C51 C52 1.527(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C32 C33 1.523(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C29 C30 1.521(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C5 C4 1.367(11) . ?
C53 C52 1.520(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 C35 1.526(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C3 C4 1.373(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C38 C47 1.527(9) . ?
C38 C46 1.530(9) . ?
C38 C39 1.531(9) . ?
C39 C40 1.547(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.536(10) . ?
C40 C45 1.537(10) . ?
C40 H40A 1.0000 . ?
C41 C42 1.532(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.533(10) . ?
C42 C46 1.537(9) . ?
C42 H42A 0.9090 . ?
C43 C44 1.535(9) . ?
C43 H43B 0.9900 . ?
C43 H43A 0.9900 . ?
C44 C47 1.521(9) . ?
C44 C45 1.555(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.8700(10) . ?
C47 H47B 0.8700(11) . ?
C2O C3O 1.3701(10) . ?
C2O C1O 1.3702(10) . ?
C2O H2O 0.9500 . ?
C5O C6O 1.3697(10) . ?
C5O C4O 1.3698(10) . ?
C5O H5O 0.9500 . ?
C6O C1O 1.3700(10) . ?
C6O H6O 0.9500 . ?
C3O C4O 1.3697(10) . ?
C3O H3O 0.9500 . ?
C4O H4O 0.9500 . ?
C1O C7O 1.488(17) . ?
C7O H7O1 0.9800 . ?
C7O H7O2 0.9800 . ?
C7O H7O3 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
C47 Pd1 P2 81.38(16) . . ?
C47 Pd1 P1 82.20(16) . . ?
P2 Pd1 P1 162.70(6) . . ?
C47 Pd1 Br1 170.58(16) . . ?
P2 Pd1 Br1 97.12(5) . . ?
P1 Pd1 Br1 98.19(5) . . ?
C47 Pd1 H47B 17.6(11) . . ?
P2 Pd1 H47B 87(2) . . ?
P1 Pd1 H47B 79(2) . . ?
Br1 Pd1 H47B 171.7(11) . . ?
C49 P2 C55 108.9(3) . . ?
C49 P2 C48 109.4(3) . . ?
C55 P2 C48 103.2(3) . . ?
C49 P2 Pd1 116.4(2) . . ?
C55 P2 Pd1 112.9(2) . . ?
C48 P2 Pd1 105.2(2) . . ?
C97 P1 C25 104.6(3) . . ?
C97 P1 C37 106.6(3) . . ?
C25 P1 C37 111.0(3) . . ?
C97 P1 Pd1 109.1(2) . . ?
C25 P1 Pd1 121.3(2) . . ?
C37 P1 Pd1 103.4(2) . . ?
F6 C8 C7 121.2(6) . . ?
F6 C8 C9 115.5(6) . . ?
C7 C8 C9 123.4(6) . . ?
F13 C16 C17 120.7(6) . . ?
F13 C16 C15 119.9(6) . . ?
C17 C16 C15 119.4(6) . . ?
C8 C7 C12 113.3(6) . . ?
C8 C7 B1 128.0(6) . . ?
C12 C7 B1 118.5(6) . . ?
F16 C20 C21 115.7(6) . . ?
F16 C20 C19 120.6(6) . . ?
C21 C20 C19 123.6(7) . . ?
C26 C25 C30 110.2(6) . . ?
C26 C25 P1 113.9(5) . . ?
C30 C25 P1 109.0(4) . . ?
C26 C25 H25 107.9 . . ?
C30 C25 H25 107.9 . . ?
P1 C25 H25 107.9 . . ?
F15 C18 C17 116.1(6) . . ?
F15 C18 C13 118.9(6) . . ?
C17 C18 C13 125.0(6) . . ?
C14 C13 C18 113.0(6) . . ?
C14 C13 B1 126.8(6) . . ?
C18 C13 B1 120.0(6) . . ?
F12 C15 C16 120.6(6) . . ?
F12 C15 C14 120.7(6) . . ?
C16 C15 C14 118.6(6) . . ?
F11 C14 C13 122.1(6) . . ?
F11 C14 C15 113.5(6) . . ?
C13 C14 C15 124.4(6) . . ?
C27 C26 C25 110.3(6) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
F10 C12 C11 115.9(6) . . ?
F10 C12 C7 119.1(6) . . ?
C11 C12 C7 124.9(6) . . ?
C56 C55 C60 110.7(5) . . ?
C56 C55 P2 114.1(5) . . ?
C60 C55 P2 109.2(5) . . ?
C56 C55 H55 107.6 . . ?
C60 C55 H55 107.6 . . ?
P2 C55 H55 107.6 . . ?
C55 C56 C57 110.6(6) . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
F9 C11 C10 120.2(6) . . ?
F9 C11 C12 120.9(6) . . ?
C10 C11 C12 118.9(6) . . ?
C36 C97 C32 109.9(6) . . ?
C36 C97 P1 112.0(5) . . ?
C32 C97 P1 116.0(5) . . ?
C36 C97 H31 106.1 . . ?
C32 C97 H31 106.1 . . ?
P1 C97 H31 106.1 . . ?
C49 C54 C53 110.7(6) . . ?
C49 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C2 C1 C6 112.8(6) . . ?
C2 C1 B1 126.9(6) . . ?
C6 C1 B1 119.7(6) . . ?
F19 C23 C22 120.5(7) . . ?
F19 C23 C24 120.7(7) . . ?
C22 C23 C24 118.7(7) . . ?
F14 C17 C16 119.7(6) . . ?
F14 C17 C18 120.9(6) . . ?
C16 C17 C18 119.3(6) . . ?
C60 C59 C58 111.5(6) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
F7 C9 C10 120.3(6) . . ?
F7 C9 C8 119.5(6) . . ?
C10 C9 C8 120.2(6) . . ?
F8 C10 C9 120.4(6) . . ?
F8 C10 C11 120.4(6) . . ?
C9 C10 C11 119.2(6) . . ?
F1 C2 C1 121.3(6) . . ?
F1 C2 C3 114.0(6) . . ?
C1 C2 C3 124.7(7) . . ?
C27 C28 C29 111.6(6) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C27 C26 112.4(6) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C54 C49 C50 111.8(6) . . ?
C54 C49 P2 114.4(5) . . ?
C50 C49 P2 110.7(5) . . ?
C54 C49 H49 106.4 . . ?
C50 C49 H49 106.4 . . ?
P2 C49 H49 106.4 . . ?
C38 C37 P1 116.8(4) . . ?
C38 C37 H37A 108.1 . . ?
P1 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
P1 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C24 C19 C20 112.7(6) . . ?
C24 C19 B1 119.0(6) . . ?
C20 C19 B1 128.1(6) . . ?
C58 C57 C56 111.8(6) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
F5 C6 C5 115.9(6) . . ?
F5 C6 C1 119.3(6) . . ?
C5 C6 C1 124.8(7) . . ?
C22 C21 F17 120.3(7) . . ?
C22 C21 C20 120.4(7) . . ?
F17 C21 C20 119.3(7) . . ?
C44 C48 P2 116.6(5) . . ?
C44 C48 H48B 108.1 . . ?
P2 C48 H48B 108.1 . . ?
C44 C48 H48A 108.1 . . ?
P2 C48 H48A 108.1 . . ?
H48B C48 H48A 107.3 . . ?
C59 C58 C57 110.6(6) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C21 C22 F18 121.1(8) . . ?
C21 C22 C23 119.2(7) . . ?
F18 C22 C23 119.7(8) . . ?
C33 C34 C35 111.4(6) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
F20 C24 C23 115.5(6) . . ?
F20 C24 C19 119.1(6) . . ?
C23 C24 C19 125.3(7) . . ?
C50 C51 C52 111.1(7) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C33 C32 C97 109.2(6) . . ?
C33 C32 H32A 109.8 . . ?
C97 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C97 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C59 C60 C55 111.7(6) . . ?
C59 C60 H60A 109.3 . . ?
C55 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C55 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C28 C29 C30 111.3(6) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
F4 C5 C4 120.3(6) . . ?
F4 C5 C6 120.3(7) . . ?
C4 C5 C6 119.4(7) . . ?
C52 C53 C54 111.2(6) . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C29 C30 C25 111.1(6) . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C25 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C97 C36 C35 110.1(6) . . ?
C97 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C97 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
F2 C3 C4 120.4(6) . . ?
F2 C3 C2 120.7(7) . . ?
C4 C3 C2 118.9(7) . . ?
C53 C52 C51 111.2(7) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C34 C35 C36 111.0(6) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C7 B1 C19 101.9(5) . . ?
C7 B1 C1 112.7(6) . . ?
C19 B1 C1 114.5(5) . . ?
C7 B1 C13 114.0(5) . . ?
C19 B1 C13 112.7(5) . . ?
C1 B1 C13 101.4(5) . . ?
C34 C33 C32 113.2(6) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
F3 C4 C5 120.7(7) . . ?
F3 C4 C3 120.0(7) . . ?
C5 C4 C3 119.3(7) . . ?
C51 C50 C49 110.8(6) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C47 C38 C46 106.5(5) . . ?
C47 C38 C39 106.6(5) . . ?
C46 C38 C39 110.0(5) . . ?
C47 C38 C37 109.2(5) . . ?
C46 C38 C37 113.1(5) . . ?
C39 C38 C37 111.2(5) . . ?
C38 C39 C40 109.8(5) . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C45 109.7(6) . . ?
C41 C40 C39 110.1(6) . . ?
C45 C40 C39 109.8(5) . . ?
C41 C40 H40A 109.0 . . ?
C45 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C42 C41 C40 108.9(5) . . ?
C42 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 109.4(6) . . ?
C41 C42 C46 109.1(6) . . ?
C43 C42 C46 110.0(5) . . ?
C41 C42 H42A 116.4 . . ?
C43 C42 H42A 107.9 . . ?
C46 C42 H42A 103.9 . . ?
C42 C43 C44 111.4(6) . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
H43B C43 H43A 108.0 . . ?
C47 C44 C48 111.2(5) . . ?
C47 C44 C43 106.6(5) . . ?
C48 C44 C43 113.1(6) . . ?
C47 C44 C45 106.7(5) . . ?
C48 C44 C45 111.0(5) . . ?
C43 C44 C45 107.9(5) . . ?
C40 C45 C44 110.1(5) . . ?
C40 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C40 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C38 C46 C42 110.9(5) . . ?
C38 C46 H46A 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C44 C47 C38 116.5(5) . . ?
C44 C47 Pd1 117.8(4) . . ?
C38 C47 Pd1 118.0(4) . . ?
C44 C47 H47A 115(4) . . ?
C38 C47 H47A 107(4) . . ?
Pd1 C47 H47A 75(3) . . ?
C44 C47 H47B 109(4) . . ?
C38 C47 H47B 99(4) . . ?
Pd1 C47 H47B 35(3) . . ?
H47A C47 H47B 110(5) . . ?
C3O C2O C1O 118.1(12) . . ?
C3O C2O H2O 121.0 . . ?
C1O C2O H2O 121.0 . . ?
C6O C5O C4O 133.1(13) . . ?
C6O C5O H5O 113.4 . . ?
C4O C5O H5O 113.4 . . ?
C5O C6O C1O 110.1(12) . . ?
C5O C6O H6O 124.9 . . ?
C1O C6O H6O 124.9 . . ?
C4O C3O C2O 124.5(12) . . ?
C4O C3O H3O 117.7 . . ?
C2O C3O H3O 117.7 . . ?
C3O C4O C5O 109.8(12) . . ?
C3O C4O H4O 125.1 . . ?
C5O C4O H4O 125.1 . . ?
C6O C1O C2O 124.2(12) . . ?
C6O C1O C7O 109.9(10) . . ?
C2O C1O C7O 125.7(10) . . ?
C1O C7O H7O1 109.5 . . ?
C1O C7O H7O2 109.5 . . ?
H7O1 C7O H7O2 109.5 . . ?
C1O C7O H7O3 109.5 . . ?
H7O1 C7O H7O3 109.5 . . ?
H7O2 C7O H7O3 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
F6 C8 C7 C12 -177.3(6) . . . . ?
C9 C8 C7 C12 2.4(9) . . . . ?
F6 C8 C7 B1 -2.2(10) . . . . ?
C9 C8 C7 B1 177.5(6) . . . . ?
C97 P1 C25 C26 166.7(5) . . . . ?
C37 P1 C25 C26 52.1(6) . . . . ?
Pd1 P1 C25 C26 -69.6(5) . . . . ?
C97 P1 C25 C30 -69.8(5) . . . . ?
C37 P1 C25 C30 175.6(5) . . . . ?
Pd1 P1 C25 C30 53.9(5) . . . . ?
F15 C18 C13 C14 -176.9(5) . . . . ?
C17 C18 C13 C14 3.3(9) . . . . ?
F15 C18 C13 B1 -1.9(9) . . . . ?
C17 C18 C13 B1 178.3(6) . . . . ?
F13 C16 C15 F12 1.1(9) . . . . ?
C17 C16 C15 F12 -178.9(6) . . . . ?
F13 C16 C15 C14 -177.2(5) . . . . ?
C17 C16 C15 C14 2.9(9) . . . . ?
C18 C13 C14 F11 177.7(5) . . . . ?
B1 C13 C14 F11 3.1(10) . . . . ?
C18 C13 C14 C15 -3.7(9) . . . . ?
B1 C13 C14 C15 -178.3(6) . . . . ?
F12 C15 C14 F11 1.3(8) . . . . ?
C16 C15 C14 F11 179.5(5) . . . . ?
F12 C15 C14 C13 -177.4(6) . . . . ?
C16 C15 C14 C13 0.8(10) . . . . ?
C30 C25 C26 C27 56.3(8) . . . . ?
P1 C25 C26 C27 179.1(5) . . . . ?
C8 C7 C12 F10 179.3(5) . . . . ?
B1 C7 C12 F10 3.7(9) . . . . ?
C8 C7 C12 C11 -2.1(10) . . . . ?
B1 C7 C12 C11 -177.6(6) . . . . ?
C49 P2 C55 C56 -47.5(6) . . . . ?
C48 P2 C55 C56 -163.7(5) . . . . ?
Pd1 P2 C55 C56 83.3(5) . . . . ?
C49 P2 C55 C60 -171.9(5) . . . . ?
C48 P2 C55 C60 71.9(5) . . . . ?
Pd1 P2 C55 C60 -41.1(5) . . . . ?
C60 C55 C56 C57 -55.3(8) . . . . ?
P2 C55 C56 C57 -178.9(5) . . . . ?
F10 C12 C11 F9 -0.6(9) . . . . ?
C7 C12 C11 F9 -179.2(6) . . . . ?
F10 C12 C11 C10 179.1(6) . . . . ?
C7 C12 C11 C10 0.5(10) . . . . ?
C25 P1 C97 C36 167.4(5) . . . . ?
C37 P1 C97 C36 -74.9(6) . . . . ?
Pd1 P1 C97 C36 36.2(6) . . . . ?
C25 P1 C97 C32 -65.4(6) . . . . ?
C37 P1 C97 C32 52.3(6) . . . . ?
Pd1 P1 C97 C32 163.4(5) . . . . ?
F13 C16 C17 F14 -3.3(9) . . . . ?
C15 C16 C17 F14 176.7(5) . . . . ?
F13 C16 C17 C18 176.8(6) . . . . ?
C15 C16 C17 C18 -3.2(9) . . . . ?
F15 C18 C17 F14 0.3(9) . . . . ?
C13 C18 C17 F14 -180.0(6) . . . . ?
F15 C18 C17 C16 -179.7(5) . . . . ?
C13 C18 C17 C16 0.0(10) . . . . ?
F6 C8 C9 F7 -0.8(9) . . . . ?
C7 C8 C9 F7 179.5(6) . . . . ?
F6 C8 C9 C10 178.5(6) . . . . ?
C7 C8 C9 C10 -1.3(11) . . . . ?
F7 C9 C10 F8 0.0(10) . . . . ?
C8 C9 C10 F8 -179.2(6) . . . . ?
F7 C9 C10 C11 178.7(6) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
F9 C11 C10 F8 -0.7(10) . . . . ?
C12 C11 C10 F8 179.6(6) . . . . ?
F9 C11 C10 C9 -179.4(6) . . . . ?
C12 C11 C10 C9 0.9(10) . . . . ?
C6 C1 C2 F1 177.2(6) . . . . ?
B1 C1 C2 F1 5.7(11) . . . . ?
C6 C1 C2 C3 -2.0(10) . . . . ?
B1 C1 C2 C3 -173.6(7) . . . . ?
C29 C28 C27 C26 54.4(8) . . . . ?
C25 C26 C27 C28 -55.5(8) . . . . ?
C53 C54 C49 C50 -54.2(8) . . . . ?
C53 C54 C49 P2 178.9(5) . . . . ?
C55 P2 C49 C54 -53.9(6) . . . . ?
C48 P2 C49 C54 58.2(6) . . . . ?
Pd1 P2 C49 C54 177.1(4) . . . . ?
C55 P2 C49 C50 178.7(5) . . . . ?
C48 P2 C49 C50 -69.3(6) . . . . ?
Pd1 P2 C49 C50 49.7(6) . . . . ?
C97 P1 C37 C38 138.3(5) . . . . ?
C25 P1 C37 C38 -108.3(5) . . . . ?
Pd1 P1 C37 C38 23.3(5) . . . . ?
F16 C20 C19 C24 -176.9(6) . . . . ?
C21 C20 C19 C24 1.9(10) . . . . ?
F16 C20 C19 B1 -2.2(10) . . . . ?
C21 C20 C19 B1 176.6(6) . . . . ?
C55 C56 C57 C58 56.8(8) . . . . ?
C2 C1 C6 F5 -178.0(6) . . . . ?
B1 C1 C6 F5 -5.8(10) . . . . ?
C2 C1 C6 C5 3.0(11) . . . . ?
B1 C1 C6 C5 175.1(7) . . . . ?
F16 C20 C21 C22 177.9(6) . . . . ?
C19 C20 C21 C22 -1.0(11) . . . . ?
F16 C20 C21 F17 -0.8(9) . . . . ?
C19 C20 C21 F17 -179.7(6) . . . . ?
C49 P2 C48 C44 116.7(5) . . . . ?
C55 P2 C48 C44 -127.6(5) . . . . ?
Pd1 P2 C48 C44 -9.0(5) . . . . ?
C60 C59 C58 C57 55.2(8) . . . . ?
C56 C57 C58 C59 -56.3(9) . . . . ?
F17 C21 C22 F18 0.2(11) . . . . ?
C20 C21 C22 F18 -178.5(6) . . . . ?
F17 C21 C22 C23 178.8(6) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
F19 C23 C22 C21 -179.1(7) . . . . ?
C24 C23 C22 C21 -0.3(11) . . . . ?
F19 C23 C22 F18 -0.5(11) . . . . ?
C24 C23 C22 F18 178.3(6) . . . . ?
F19 C23 C24 F20 -1.1(10) . . . . ?
C22 C23 C24 F20 -179.9(6) . . . . ?
F19 C23 C24 C19 -179.8(6) . . . . ?
C22 C23 C24 C19 1.5(11) . . . . ?
C20 C19 C24 F20 179.2(6) . . . . ?
B1 C19 C24 F20 3.9(9) . . . . ?
C20 C19 C24 C23 -2.2(10) . . . . ?
B1 C19 C24 C23 -177.5(7) . . . . ?
C36 C97 C32 C33 -58.4(8) . . . . ?
P1 C97 C32 C33 173.4(5) . . . . ?
C58 C59 C60 C55 -55.0(8) . . . . ?
C56 C55 C60 C59 55.1(8) . . . . ?
P2 C55 C60 C59 -178.6(5) . . . . ?
C27 C28 C29 C30 -54.3(8) . . . . ?
F5 C6 C5 F4 -1.4(11) . . . . ?
C1 C6 C5 F4 177.6(7) . . . . ?
F5 C6 C5 C4 178.8(7) . . . . ?
C1 C6 C5 C4 -2.1(13) . . . . ?
C49 C54 C53 C52 54.7(9) . . . . ?
C28 C29 C30 C25 56.1(8) . . . . ?
C26 C25 C30 C29 -57.3(8) . . . . ?
P1 C25 C30 C29 177.0(5) . . . . ?
C32 C97 C36 C35 60.5(8) . . . . ?
P1 C97 C36 C35 -169.0(5) . . . . ?
F1 C2 C3 F2 0.6(10) . . . . ?
C1 C2 C3 F2 179.9(7) . . . . ?
F1 C2 C3 C4 -179.0(7) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C54 C53 C52 C51 -56.3(9) . . . . ?
C50 C51 C52 C53 57.2(9) . . . . ?
C33 C34 C35 C36 53.6(9) . . . . ?
C97 C36 C35 C34 -57.8(9) . . . . ?
C8 C7 B1 C19 -108.2(7) . . . . ?
C12 C7 B1 C19 66.6(7) . . . . ?
C8 C7 B1 C1 128.5(7) . . . . ?
C12 C7 B1 C1 -56.6(8) . . . . ?
C8 C7 B1 C13 13.6(9) . . . . ?
C12 C7 B1 C13 -171.6(6) . . . . ?
C24 C19 B1 C7 65.9(7) . . . . ?
C20 C19 B1 C7 -108.5(7) . . . . ?
C24 C19 B1 C1 -172.0(6) . . . . ?
C20 C19 B1 C1 13.5(10) . . . . ?
C24 C19 B1 C13 -56.7(8) . . . . ?
C20 C19 B1 C13 128.8(7) . . . . ?
C2 C1 B1 C7 -17.5(10) . . . . ?
C6 C1 B1 C7 171.5(6) . . . . ?
C2 C1 B1 C19 -133.4(7) . . . . ?
C6 C1 B1 C19 55.6(9) . . . . ?
C2 C1 B1 C13 104.9(7) . . . . ?
C6 C1 B1 C13 -66.1(8) . . . . ?
C14 C13 B1 C7 -130.8(7) . . . . ?
C18 C13 B1 C7 55.0(8) . . . . ?
C14 C13 B1 C19 -15.2(9) . . . . ?
C18 C13 B1 C19 170.6(5) . . . . ?
C14 C13 B1 C1 107.8(7) . . . . ?
C18 C13 B1 C1 -66.5(7) . . . . ?
C35 C34 C33 C32 -53.2(10) . . . . ?
C97 C32 C33 C34 55.3(9) . . . . ?
F4 C5 C4 F3 0.8(13) . . . . ?
C6 C5 C4 F3 -179.5(8) . . . . ?
F4 C5 C4 C3 -179.6(8) . . . . ?
C6 C5 C4 C3 0.1(13) . . . . ?
F2 C3 C4 F3 0.7(12) . . . . ?
C2 C3 C4 F3 -179.7(7) . . . . ?
F2 C3 C4 C5 -178.8(7) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C52 C51 C50 C49 -56.2(9) . . . . ?
C54 C49 C50 C51 55.2(9) . . . . ?
P2 C49 C50 C51 -175.9(6) . . . . ?
P1 C37 C38 C47 -35.8(7) . . . . ?
P1 C37 C38 C46 82.6(6) . . . . ?
P1 C37 C38 C39 -153.1(5) . . . . ?
C47 C38 C39 C40 58.0(7) . . . . ?
C46 C38 C39 C40 -57.0(7) . . . . ?
C37 C38 C39 C40 176.9(5) . . . . ?
C38 C39 C40 C41 58.8(7) . . . . ?
C38 C39 C40 C45 -62.2(7) . . . . ?
C45 C40 C41 C42 60.6(7) . . . . ?
C39 C40 C41 C42 -60.5(7) . . . . ?
C40 C41 C42 C43 -59.9(7) . . . . ?
C40 C41 C42 C46 60.5(7) . . . . ?
C41 C42 C43 C44 60.4(7) . . . . ?
C46 C42 C43 C44 -59.4(7) . . . . ?
P2 C48 C44 C47 25.9(7) . . . . ?
P2 C48 C44 C43 -93.9(6) . . . . ?
P2 C48 C44 C45 144.6(5) . . . . ?
C42 C43 C44 C47 55.7(7) . . . . ?
C42 C43 C44 C48 178.1(5) . . . . ?
C42 C43 C44 C45 -58.7(7) . . . . ?
C41 C40 C45 C44 -60.5(7) . . . . ?
C39 C40 C45 C44 60.8(7) . . . . ?
C47 C44 C45 C40 -55.8(7) . . . . ?
C48 C44 C45 C40 -177.2(5) . . . . ?
C43 C44 C45 C40 58.4(7) . . . . ?
C47 C38 C46 C42 -56.8(7) . . . . ?
C39 C38 C46 C42 58.3(7) . . . . ?
C37 C38 C46 C42 -176.8(5) . . . . ?
C41 C42 C46 C38 -60.0(7) . . . . ?
C43 C42 C46 C38 60.0(7) . . . . ?
C48 C44 C47 C38 178.7(6) . . . . ?
C43 C44 C47 C38 -57.6(7) . . . . ?
C45 C44 C47 C38 57.5(7) . . . . ?
C48 C44 C47 Pd1 -32.3(7) . . . . ?
C43 C44 C47 Pd1 91.3(6) . . . . ?
C45 C44 C47 Pd1 -153.6(4) . . . . ?
C46 C38 C47 C44 58.4(7) . . . . ?
C39 C38 C47 C44 -58.9(7) . . . . ?
C37 C38 C47 C44 -179.1(5) . . . . ?
C46 C38 C47 Pd1 -90.4(5) . . . . ?
C39 C38 C47 Pd1 152.2(4) . . . . ?
C37 C38 C47 Pd1 32.0(7) . . . . ?
C4O C5O C6O C1O -3(2) . . . . ?
C1O C2O C3O C4O 2.4(16) . . . . ?
C2O C3O C4O C5O -3.7(18) . . . . ?
C6O C5O C4O C3O 4(2) . . . . ?
C5O C6O C1O C2O 1.0(17) . . . . ?
C5O C6O C1O C7O -174.5(11) . . . . ?
C3O C2O C1O C6O -0.9(15) . . . . ?
C3O C2O C1O C7O 174.0(12) . . . . ?
 
_refine_diff_density_max    1.947
_refine_diff_density_min   -1.710
_refine_diff_density_rms    0.133



