 
data_C2_c_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C65 H50 Br4 N8 O9 Pd4' 
_chemical_formula_weight          1832.37

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'
 'N'  'N'   0.0061   0.0033
 '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'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    27.797(3)
_cell_length_b                    12.3377(13)
_cell_length_c                    22.253(2)
_cell_angle_alpha                 90
_cell_angle_beta                  124.115(3)
_cell_angle_gamma                 90
_cell_volume                      6318.5(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     223(2)
_cell_measurement_reflns_used      9460
_cell_measurement_theta_min        2.41
_cell_measurement_theta_max       28.29
 
_exptl_crystal_description        'Block'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.926          
_exptl_crystal_F_000              3568
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.260
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     3.714
_shelx_estimated_absorpt_T_min    0.445
_shelx_estimated_absorpt_T_max    0.755
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.6107
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       223(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             103544
_diffrn_reflns_av_unetI/netI      0.0154
_diffrn_reflns_av_R_equivalents   0.0398
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          2.211
_diffrn_reflns_theta_max          28.368
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              7868
_reflns_number_gt                 7027
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+17.0451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7868
_refine_ls_number_parameters      436
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0311
_refine_ls_R_factor_gt            0.0250
_refine_ls_wR_factor_ref          0.0610
_refine_ls_wR_factor_gt           0.0576
_refine_ls_goodness_of_fit_ref    1.049
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.003
_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
Br1 Br 0.60694(2) 0.32563(2) 0.78183(2) 0.06038(11) Uani 1 1 d . . . . .
Br2 Br 0.29079(2) 0.69114(4) 0.36151(2) 0.05558(10) Uani 1 1 d . . . . .
C1 C 0.59136(12) 0.4693(2) 0.79620(14) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.60604(11) 0.5551(2) 0.76927(13) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.6235 0.5423 0.7440 0.033 Uiso 1 1 calc R U . . .
C3 C 0.59456(9) 0.66064(18) 0.78003(12) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.56810(9) 0.67817(18) 0.81793(11) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.55452(10) 0.58978(19) 0.84498(12) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.5376 0.6017 0.8710 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56569(11) 0.4849(2) 0.83401(13) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.5561 0.4254 0.8518 0.034 Uiso 1 1 calc R U . . .
C7 C 0.55984(9) 0.79300(17) 0.82835(11) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.58045(10) 0.97294(19) 0.80859(13) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.55257(11) 1.01089(19) 0.84378(13) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.52993(10) 0.93615(19) 0.86883(12) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.50360(12) 0.9749(2) 0.90339(15) 0.0346(6) Uani 1 1 d . . . . .
H11 H 0.4890 0.9257 0.9217 0.042 Uiso 1 1 calc R U . . .
C12 C 0.49923(14) 1.0847(2) 0.91038(17) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.4812 1.1099 0.9330 0.052 Uiso 1 1 calc R U . . .
C13 C 0.52114(15) 1.1589(2) 0.88431(18) 0.0454(7) Uani 1 1 d . . . . .
H13 H 0.5180 1.2337 0.8894 0.055 Uiso 1 1 calc R U . . .
C14 C 0.54733(14) 1.1224(2) 0.85122(16) 0.0386(6) Uani 1 1 d . . . . .
H14 H 0.5619 1.1724 0.8334 0.046 Uiso 1 1 calc R U . . .
C15 C 0.37275(10) 0.6742(2) 0.41580(13) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.39633(11) 0.6232(2) 0.38249(13) 0.0332(5) Uani 1 1 d . . . . .
H16 H 0.3721 0.5976 0.3346 0.040 Uiso 1 1 calc R U . . .
C17 C 0.45581(11) 0.6105(2) 0.42034(13) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.4723 0.5763 0.3982 0.034 Uiso 1 1 calc R U . . .
C18 C 0.49133(10) 0.64836(18) 0.49141(12) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.46668(10) 0.69772(18) 0.52483(12) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.40695(10) 0.7122(2) 0.48660(13) 0.0294(5) Uani 1 1 d . . . . .
H20 H 0.3901 0.7469 0.5081 0.035 Uiso 1 1 calc R U . . .
C21 C 0.55494(10) 0.64142(18) 0.53447(12) 0.0234(4) Uani 1 1 d . . . . .
C22 C 0.63699(10) 0.67976(18) 0.65150(12) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.67220(10) 0.64827(19) 0.62516(12) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.64322(11) 0.6143(2) 0.55259(13) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.67664(12) 0.5865(3) 0.52541(16) 0.0440(7) Uani 1 1 d . . . . .
H25 H 0.6582 0.5623 0.4773 0.053 Uiso 1 1 calc R U . . .
C26 C 0.73607(13) 0.5945(3) 0.56879(17) 0.0477(8) Uani 1 1 d . . . . .
H26 H 0.7579 0.5764 0.5498 0.057 Uiso 1 1 calc R U . . .
C27 C 0.76451(12) 0.6291(3) 0.64063(16) 0.0403(6) Uani 1 1 d . . . . .
H27 H 0.8053 0.6344 0.6697 0.048 Uiso 1 1 calc R U . . .
C28 C 0.73317(11) 0.6555(2) 0.66893(14) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.7524 0.6783 0.7175 0.038 Uiso 1 1 calc R U . . .
C1A C 0.7373(2) 0.9709(4) 0.6698(2) 0.0801(13) Uani 1 1 d . . . . .
H1A1 H 0.7363 0.9652 0.7126 0.120 Uiso 1 1 calc R U . . .
H1A2 H 0.7463 1.0449 0.6647 0.120 Uiso 1 1 calc R U . . .
H1A3 H 0.7668 0.9226 0.6747 0.120 Uiso 1 1 calc R U . . .
C2A C 0.68008(17) 0.9403(3) 0.60492(19) 0.0545(8) Uani 1 1 d . . . . .
C3A C 0.6772(2) 0.9132(5) 0.5378(2) 0.0970(17) Uani 1 1 d . . . . .
H3A1 H 0.7110 0.8708 0.5503 0.146 Uiso 1 1 calc R U . . .
H3A2 H 0.6764 0.9796 0.5139 0.146 Uiso 1 1 calc R U . . .
H3A3 H 0.6422 0.8717 0.5053 0.146 Uiso 1 1 calc R U . . .
N1 N 0.53269(8) 0.82469(15) 0.85858(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.58358(8) 0.86186(16) 0.80304(10) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.57935(8) 0.67477(15) 0.60557(10) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.58319(9) 0.61018(18) 0.50694(11) 0.0287(4) Uani 1 1 d . . . . .
O1 O 0.60044(9) 1.03698(15) 0.78498(11) 0.0380(4) Uani 1 1 d . . . . .
O2 O 0.66140(7) 0.71151(15) 0.71712(9) 0.0274(3) Uani 1 1 d . . . . .
O1A O 0.63711(12) 0.9322(3) 0.60621(15) 0.0736(8) Uani 1 1 d . . . . .
Pd1 Pd 0.52384(2) 0.73685(2) 0.62743(2) 0.02041(5) Uani 1 1 d . . . . .
Pd2 Pd 0.62057(2) 0.79101(2) 0.75661(2) 0.02090(5) Uani 1 1 d . . . . .
H1B H 0.6348(17) 0.978(3) 0.740(2) 0.060(13) Uiso 1 1 d . . . . .
H2B H 0.6457(19) 0.935(4) 0.699(2) 0.074(15) Uiso 1 1 d . . . . .
O1B O 0.65315(11) 0.93326(18) 0.73800(14) 0.0428(5) Uani 1 1 d . . . . .
C1S C 0.7236(11) 0.3222(16) 0.4705(15) 0.094(8) Uani 0.5 1 d D . P A -1
H1S1 H 0.7249 0.3249 0.4278 0.141 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.7569 0.3605 0.5101 0.141 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.6881 0.3562 0.4597 0.141 Uiso 0.5 1 calc R U P A -1
C2S C 0.7817(7) 0.1605(17) 0.5385(12) 0.064(4) Uani 0.5 1 d . . P A -1
H2S1 H 0.7770 0.0963 0.5600 0.096 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.8081 0.2105 0.5766 0.096 Uiso 0.5 1 calc R U P A -1
H2S3 H 0.7973 0.1400 0.5106 0.096 Uiso 0.5 1 calc R U P A -1
C3S C 0.7250(3) 0.2130(6) 0.4906(3) 0.0488(16) Uani 0.5 1 d D . P A -1
O1S O 0.6810(2) 0.1612(5) 0.4668(3) 0.0746(16) Uani 0.5 1 d . . P A -1
 
 
_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
Br1 C1 1.894(2) . ?
Br2 C15 1.899(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.412(3) . ?
C3 Pd2 1.950(2) . ?
C4 C5 1.396(3) . ?
C4 C7 1.474(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 N1 1.321(3) . ?
C7 N2 1.375(3) . ?
C8 O1 1.240(3) . ?
C8 N2 1.383(3) . ?
C8 C9 1.454(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.403(4) . ?
C10 N1 1.403(3) . ?
C10 C11 1.409(3) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.386(4) . ?
C15 C20 1.388(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.402(3) . ?
C18 C21 1.467(3) . ?
C19 C20 1.389(3) . ?
C19 Pd1 1.975(2) . ?
C20 H20 0.9400 . ?
C21 N4 1.296(3) . ?
C21 N3 1.389(3) . ?
C22 O2 1.279(3) . ?
C22 N3 1.334(3) . ?
C22 C23 1.448(3) . ?
C23 C24 1.405(3) . ?
C23 C28 1.406(3) . ?
C24 N4 1.385(3) . ?
C24 C25 1.406(3) . ?
C25 C26 1.372(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.395(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.370(4) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C1A C2A 1.476(6) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1A H1A3 0.9700 . ?
C2A O1A 1.215(4) . ?
C2A C3A 1.488(5) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3A H3A3 0.9700 . ?
N1 Pd1 2.0711(18) 2_656 ?
N2 Pd2 2.0201(18) . ?
N3 Pd1 2.0115(18) . ?
O2 Pd2 2.0349(16) . ?
Pd1 N1 2.0711(18) 2_656 ?
Pd1 Pd2 2.6962(3) . ?
Pd2 O1B 2.120(2) . ?
O1B H1B 0.77(4) . ?
O1B H2B 0.77(4) . ?
C1S C3S 1.413(17) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1S H1S3 0.9700 . ?
C2S C3S 1.468(19) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C2S H2S3 0.9700 . ?
C3S O1S 1.206(8) . ?
 
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
C2 C1 C6 122.2(2) . . ?
C2 C1 Br1 119.44(18) . . ?
C6 C1 Br1 118.41(18) . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 Pd2 124.75(17) . . ?
C4 C3 Pd2 115.37(16) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C7 125.4(2) . . ?
C3 C4 C7 114.86(19) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
N1 C7 N2 124.6(2) . . ?
N1 C7 C4 123.28(19) . . ?
N2 C7 C4 112.10(18) . . ?
O1 C8 N2 121.9(2) . . ?
O1 C8 C9 121.6(2) . . ?
N2 C8 C9 116.5(2) . . ?
C10 C9 C14 120.0(2) . . ?
C10 C9 C8 119.9(2) . . ?
C14 C9 C8 120.1(2) . . ?
C9 C10 N1 120.3(2) . . ?
C9 C10 C11 118.8(2) . . ?
N1 C10 C11 120.9(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 122.2(2) . . ?
C16 C15 Br2 117.91(18) . . ?
C20 C15 Br2 119.91(19) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 C21 123.3(2) . . ?
C19 C18 C21 116.6(2) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 Pd1 125.94(17) . . ?
C18 C19 Pd1 113.81(16) . . ?
C15 C20 C19 118.3(2) . . ?
C15 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N4 C21 N3 126.0(2) . . ?
N4 C21 C18 122.4(2) . . ?
N3 C21 C18 111.50(19) . . ?
O2 C22 N3 121.96(19) . . ?
O2 C22 C23 119.9(2) . . ?
N3 C22 C23 118.2(2) . . ?
C24 C23 C28 120.4(2) . . ?
C24 C23 C22 117.6(2) . . ?
C28 C23 C22 121.9(2) . . ?
N4 C24 C23 122.2(2) . . ?
N4 C24 C25 119.4(2) . . ?
C23 C24 C25 118.4(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1A C2A C1A 122.1(3) . . ?
O1A C2A C3A 120.3(4) . . ?
C1A C2A C3A 117.5(4) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C7 N1 C10 118.16(19) . . ?
C7 N1 Pd1 128.32(15) . 2_656 ?
C10 N1 Pd1 111.91(14) . 2_656 ?
C7 N2 C8 120.45(19) . . ?
C7 N2 Pd2 116.17(15) . . ?
C8 N2 Pd2 123.37(15) . . ?
C22 N3 C21 119.73(18) . . ?
C22 N3 Pd1 123.50(15) . . ?
C21 N3 Pd1 115.95(14) . . ?
C21 N4 C24 116.3(2) . . ?
C22 O2 Pd2 125.00(14) . . ?
C19 Pd1 N3 81.73(8) . . ?
C19 Pd1 N1 96.62(8) . 2_656 ?
N3 Pd1 N1 170.13(7) . 2_656 ?
C19 Pd1 Pd2 165.39(7) . . ?
N3 Pd1 Pd2 84.87(5) . . ?
N1 Pd1 Pd2 95.58(5) 2_656 . ?
C3 Pd2 N2 81.31(8) . . ?
C3 Pd2 O2 95.63(8) . . ?
N2 Pd2 O2 175.28(7) . . ?
C3 Pd2 O1B 176.46(10) . . ?
N2 Pd2 O1B 97.90(8) . . ?
O2 Pd2 O1B 84.94(8) . . ?
C3 Pd2 Pd1 77.47(6) . . ?
N2 Pd2 Pd1 99.40(5) . . ?
O2 Pd2 Pd1 83.36(5) . . ?
O1B Pd2 Pd1 106.07(7) . . ?
Pd2 O1B H1B 102(3) . . ?
Pd2 O1B H2B 111(3) . . ?
H1B O1B H2B 106(4) . . ?
C3S C1S H1S1 109.5 . . ?
C3S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C3S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S H2S1 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C3S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C3S C1S 121.7(12) . . ?
O1S C3S C2S 119.7(9) . . ?
C1S C3S C2S 118.6(14) . . ?
 
_refine_diff_density_max    1.745
_refine_diff_density_min   -1.345
_refine_diff_density_rms    0.084



