#------------------------------------------------------------------------------
#$Date: 2019-11-10 19:02:25 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515890.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_4515890
loop_
_publ_author_name
'Berti, Beatrice'
'Ciabatti, Iacopo'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 Cluster Core Isomerism Induced by Crystal Packing Effects in the
 [HCo₁₅Pd₉C₃(CO)₃₈]²⁻
 Molecular Nanocluster.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              13239
_journal_page_last               13250
_journal_paper_doi               10.1021/acsomega.8b02109
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C79 H36 Co15 O38 P2 Pd9'
_chemical_formula_weight         3496.57
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.8375(14)
_cell_length_b                   18.8375(14)
_cell_length_c                   22.4956(19)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5085
_cell_measurement_theta_min      2.1995
_cell_volume                     6913.1(9)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.0982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1700 (selected reflections only, before parameter refinement)
 R(int) = 0.0973 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             4989
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.73(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0307
_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)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6051
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b02109_si_001.cif
_cod_data_source_block           7
_cod_original_cell_volume        6913.1(12)
_cod_database_code               4515890
_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   0.415
_shelx_estimated_absorpt_t_max   0.575
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Pd1 Pd 0.93817(3) 0.03264(3) 0.07174(3) 0.01373(13) Uani 1 1 d . . .
Pd2 Pd 1.03475(4) 0.09446(4) -0.03648(3) 0.01748(15) Uani 1 1 d . . .
Pd3 Pd 0.80737(4) -0.13028(4) 0.06620(3) 0.01934(15) Uani 1 1 d . . .
Co1 Co 0.78402(7) 0.10322(7) 0.02802(5) 0.0191(2) Uani 1 1 d . . .
Co2 Co 0.80476(7) 0.02692(7) 0.11984(5) 0.0192(2) Uani 1 1 d . . .
Co3 Co 0.91638(7) 0.17270(7) 0.09582(6) 0.0196(2) Uani 1 1 d . . .
Co4 Co 0.92054(7) 0.14117(7) -0.01751(5) 0.0200(3) Uani 1 1 d . . .
Co5 Co 0.79527(7) -0.01873(7) 0.00132(5) 0.0178(2) Uani 1 1 d . . .
C1 C 0.8651(5) 0.0750(5) 0.0493(4) 0.0151(15) Uani 1 1 d . . .
C2 C 0.7109(6) 0.1331(5) 0.0470(4) 0.0247(19) Uani 1 1 d . . .
C3 C 0.7127(5) 0.0074(5) -0.0201(4) 0.0206(17) Uani 1 1 d . . .
C4 C 0.8326(5) 0.1688(5) -0.0378(4) 0.0240(19) Uani 1 1 d . . .
C5 C 0.8857(6) 0.2491(6) 0.0951(5) 0.032(2) Uani 1 1 d . . .
C6 C 0.7101(6) -0.1156(5) 0.0343(4) 0.026(2) Uani 1 1 d . . .
C7 C 0.8133(5) -0.0351(5) 0.1761(4) 0.0220(18) Uani 1 1 d . . .
C8 C 0.8684(5) 0.1242(5) 0.1710(5) 0.027(2) Uani 1 1 d . . .
C9 C 1.0180(5) 0.2423(5) 0.1292(4) 0.0247(19) Uani 1 1 d . . .
C10 C 1.0000 0.0000 -0.1013(7) 0.020(3) Uani 1 3 d S T P
C11 C 0.9948(6) 0.2496(6) -0.0137(5) 0.032(2) Uani 1 1 d . . .
C12 C 0.9332(6) 0.1248(6) -0.0950(5) 0.030(2) Uani 1 1 d . . .
C13 C 1.0000 0.0000 0.1329(6) 0.014(3) Uani 1 3 d S TU P
C14 C 0.8007(5) -0.0577(5) -0.0731(4) 0.0205(18) Uani 1 1 d . . .
C15 C 0.7063(6) 0.0156(5) 0.1366(4) 0.0266(19) Uani 1 1 d . . .
O2 O 0.6650(4) 0.1524(4) 0.0612(3) 0.0365(17) Uani 1 1 d . . .
O3 O 0.6522(4) -0.0188(4) -0.0473(3) 0.0302(15) Uani 1 1 d . . .
O4 O 0.8279(4) 0.2080(4) -0.0764(3) 0.0292(15) Uani 1 1 d . . .
O5 O 0.8730(5) 0.3012(4) 0.0975(4) 0.0397(18) Uani 1 1 d . . .
O6 O 0.6424(4) -0.1620(4) 0.0427(3) 0.0313(16) Uani 1 1 d . . .
O7 O 0.8193(4) -0.0674(4) 0.2170(3) 0.0305(15) Uani 1 1 d . . .
O8 O 0.8740(4) 0.1398(4) 0.2210(3) 0.0377(17) Uani 1 1 d . . .
O9 O 1.0587(4) 0.2920(4) 0.1635(3) 0.0353(17) Uani 1 1 d . . .
O10 O 1.0000 0.0000 -0.1526(5) 0.031(3) Uani 1 3 d S T P
O11 O 1.0331(4) 0.3186(4) -0.0193(3) 0.0371(17) Uani 1 1 d . . .
O12 O 0.9308(5) 0.1180(4) -0.1458(3) 0.0347(16) Uani 1 1 d . . .
O13 O 1.0000 0.0000 0.1841(5) 0.023(2) Uani 1 3 d S T P
O14 O 0.7822(4) -0.0771(4) -0.1220(3) 0.0324(16) Uani 1 1 d . . .
O15 O 0.6455(4) 0.0092(4) 0.1514(3) 0.0303(15) Uani 1 1 d . . .
P1 P 1.0000 1.0000 0.38219(19) 0.0267(9) Uani 1 3 d S T P
C101 C 1.0000 1.0000 0.3043(8) 0.044(5) Uani 1 3 d S T P
H10A H 1.0565 1.0319 0.2898 0.067 Uiso 0.3333 1 calc R U P
H10B H 0.9754 0.9435 0.2898 0.067 Uiso 0.3333 1 calc R U P
H10C H 0.9681 1.0246 0.2898 0.067 Uiso 0.3333 1 calc R U P
C102 C 0.8950(6) 0.9407(5) 0.4063(4) 0.026(2) Uani 1 1 d . . .
C103 C 0.8697(6) 0.8751(6) 0.4456(4) 0.032(2) Uani 1 1 d . . .
H103 H 0.9086 0.8624 0.4618 0.038 Uiso 1 1 calc R U .
C104 C 0.7885(6) 0.8292(6) 0.4606(5) 0.035(2) Uani 1 1 d . . .
H104 H 0.7713 0.7849 0.4877 0.042 Uiso 1 1 calc R U .
C105 C 0.7312(7) 0.8468(7) 0.4365(5) 0.040(3) Uani 1 1 d . . .
H105 H 0.6753 0.8156 0.4480 0.048 Uiso 1 1 calc R U .
C106 C 0.7551(6) 0.9088(7) 0.3964(5) 0.039(3) Uani 1 1 d . . .
H106 H 0.7152 0.9187 0.3786 0.047 Uiso 1 1 calc R U .
C107 C 0.8378(6) 0.9580(7) 0.3812(5) 0.037(2) Uani 1 1 d . . .
H107 H 0.8546 1.0023 0.3543 0.044 Uiso 1 1 calc R U .
P2 P 0.6667 0.3333 0.97656(17) 0.0159(7) Uani 1 3 d S T P
C201 C 0.6667 0.3333 1.0555(8) 0.031(4) Uani 1 3 d S T P
H20A H 0.6101 0.3022 1.0700 0.047 Uiso 0.3333 1 calc R U P
H20B H 0.6978 0.3079 1.0700 0.047 Uiso 0.3333 1 calc R U P
H20C H 0.6921 0.3899 1.0700 0.047 Uiso 0.3333 1 calc R U P
C202 C 0.6202(5) 0.2301(5) 0.9501(5) 0.0216(19) Uani 1 1 d . . .
C203 C 0.5436(6) 0.1716(6) 0.9723(6) 0.039(3) Uani 1 1 d . . .
H203 H 0.5161 0.1871 1.0004 0.046 Uiso 1 1 calc R U .
C204 C 0.5080(6) 0.0916(6) 0.9534(7) 0.055(4) Uani 1 1 d . . .
H204 H 0.4553 0.0521 0.9677 0.066 Uiso 1 1 calc R U .
C205 C 0.5488(7) 0.0684(7) 0.9136(7) 0.055(4) Uani 1 1 d . . .
H205 H 0.5251 0.0127 0.9020 0.066 Uiso 1 1 calc R U .
C206 C 0.6246(7) 0.1267(6) 0.8907(6) 0.044(3) Uani 1 1 d . . .
H206 H 0.6517 0.1109 0.8625 0.053 Uiso 1 1 calc R U .
C207 C 0.6605(6) 0.2076(6) 0.9092(4) 0.0262(19) Uani 1 1 d . . .
H207 H 0.7124 0.2474 0.8939 0.031 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
C1 Pd1 C13 153.5(4) . .
C1 Pd1 Co2 44.8(2) . .
C13 Pd1 Co2 111.8(3) . .
C1 Pd1 Pd1 145.6(2) . 3_765
C13 Pd1 Pd1 49.4(2) . 3_765
Co2 Pd1 Pd1 155.05(3) . 3_765
C1 Pd1 Pd1 148.1(2) . 2_645
C13 Pd1 Pd1 49.4(2) . 2_645
Co2 Pd1 Pd1 124.25(4) . 2_645
Pd1 Pd1 Pd1 60.000(1) 3_765 2_645
C1 Pd1 Pd3 85.9(2) . 3_765
C13 Pd1 Pd3 93.37(2) . 3_765
Co2 Pd1 Pd3 109.21(3) . 3_765
Pd1 Pd1 Pd3 62.23(3) 3_765 3_765
Pd1 Pd1 Pd3 122.16(3) 2_645 3_765
C1 Pd1 Pd3 91.3(2) . .
C13 Pd1 Pd3 91.21(3) . .
Co2 Pd1 Pd3 71.54(3) . .
Pd1 Pd1 Pd3 119.36(3) 3_765 .
Pd1 Pd1 Pd3 59.42(3) 2_645 .
Pd3 Pd1 Pd3 174.62(4) 3_765 .
C1 Pd1 Co5 42.4(2) . .
C13 Pd1 Co5 147.23(3) . .
Co2 Pd1 Co5 60.25(4) . .
Pd1 Pd1 Co5 144.69(3) 3_765 .
Pd1 Pd1 Co5 105.95(3) 2_645 .
Pd3 Pd1 Co5 119.40(3) 3_765 .
Pd3 Pd1 Co5 56.04(3) . .
C1 Pd1 Pd2 92.7(2) . 2_645
C13 Pd1 Pd2 111.2(2) . 2_645
Co2 Pd1 Pd2 113.82(4) . 2_645
Pd1 Pd1 Pd2 90.266(16) 3_765 2_645
Pd1 Pd1 Pd2 62.739(19) 2_645 2_645
Pd3 Pd1 Pd2 115.68(3) 3_765 2_645
Pd3 Pd1 Pd2 59.84(2) . 2_645
Co5 Pd1 Pd2 56.12(3) . 2_645
C1 Pd1 Pd2 92.7(2) . .
C13 Pd1 Pd2 109.9(2) . .
Co2 Pd1 Pd2 137.51(4) . .
Pd1 Pd1 Pd2 61.365(18) 3_765 .
Pd1 Pd1 Pd2 89.490(16) 2_645 .
Pd3 Pd1 Pd2 60.22(2) 3_765 .
Pd3 Pd1 Pd2 115.46(3) . .
Co5 Pd1 Pd2 88.06(3) . .
Pd2 Pd1 Pd2 55.63(3) 2_645 .
C1 Pd1 Co3 40.4(2) . .
C13 Pd1 Co3 119.8(2) . .
Co2 Pd1 Co3 53.84(3) . .
Pd1 Pd1 Co3 116.50(4) 3_765 .
Pd1 Pd1 Co3 168.89(3) 2_645 .
Pd3 Pd1 Co3 56.14(3) 3_765 .
Pd3 Pd1 Co3 123.46(3) . .
Co5 Pd1 Co3 82.76(3) . .
Pd2 Pd1 Co3 128.36(4) 2_645 .
Pd2 Pd1 Co3 97.81(3) . .
C1 Pd1 Co4 38.3(2) . .
C13 Pd1 Co4 155.70(7) . .
Co2 Pd1 Co4 82.93(4) . .
Pd1 Pd1 Co4 109.92(3) 3_765 .
Pd1 Pd1 Co4 137.92(3) 2_645 .
Pd3 Pd1 Co4 62.93(3) 3_765 .
Pd3 Pd1 Co4 112.22(3) . .
Co5 Pd1 Co4 56.68(3) . .
Pd2 Pd1 Co4 77.44(3) 2_645 .
Pd2 Pd1 Co4 55.09(3) . .
Co3 Pd1 Co4 52.71(4) . .
C10 Pd2 C14 105.0(3) . 3_765
C10 Pd2 C12 83.4(3) . .
C14 Pd2 C12 93.3(3) 3_765 .
C10 Pd2 Co5 128.65(7) . 3_765
C14 Pd2 Co5 43.2(2) 3_765 3_765
C12 Pd2 Co5 126.8(2) . 3_765
C10 Pd2 Pd2 50.8(2) . 2_645
C14 Pd2 Pd2 155.7(3) 3_765 2_645
C12 Pd2 Pd2 82.6(2) . 2_645
Co5 Pd2 Pd2 150.19(3) 3_765 2_645
C10 Pd2 Pd2 50.8(2) . 3_765
C14 Pd2 Pd2 108.8(2) 3_765 3_765
C12 Pd2 Pd2 132.4(2) . 3_765
Co5 Pd2 Pd2 95.83(4) 3_765 3_765
Pd2 Pd2 Pd2 60.000(1) 2_645 3_765
C10 Pd2 Co4 114.34(7) . .
C14 Pd2 Co4 106.8(2) 3_765 .
C12 Pd2 Co4 39.4(2) . .
Co5 Pd2 Co4 113.71(4) 3_765 .
Pd2 Pd2 Co4 85.12(4) 2_645 .
Pd2 Pd2 Co4 144.07(4) 3_765 .
C10 Pd2 Pd3 168.1(3) . 3_765
C14 Pd2 Pd3 86.1(3) 3_765 3_765
C12 Pd2 Pd3 100.6(2) . 3_765
Co5 Pd2 Pd3 57.43(3) 3_765 3_765
Pd2 Pd2 Pd3 118.26(2) 2_645 3_765
Pd2 Pd2 Pd3 121.96(2) 3_765 3_765
Co4 Pd2 Pd3 65.22(3) . 3_765
C10 Pd2 Pd1 113.0(3) . 3_765
C14 Pd2 Pd1 103.5(2) 3_765 3_765
C12 Pd2 Pd1 151.9(2) . 3_765
Co5 Pd2 Pd1 61.36(3) 3_765 3_765
Pd2 Pd2 Pd1 90.502(16) 2_645 3_765
Pd2 Pd2 Pd1 62.875(19) 3_765 3_765
Co4 Pd2 Pd1 113.05(4) . 3_765
Pd3 Pd2 Pd1 59.10(2) 3_765 3_765
C10 Pd2 Pd1 111.6(3) . .
C14 Pd2 Pd1 142.7(3) 3_765 .
C12 Pd2 Pd1 97.5(2) . .
Co5 Pd2 Pd1 104.68(4) 3_765 .
Pd2 Pd2 Pd1 61.493(19) 2_645 .
Pd2 Pd2 Pd1 89.719(16) 3_765 .
Co4 Pd2 Pd1 64.10(3) . .
Pd3 Pd2 Pd1 56.95(2) 3_765 .
Pd1 Pd2 Pd1 55.90(2) 3_765 .
C9 Pd3 C6 107.0(4) 2_645 .
C9 Pd3 Co5 149.7(2) 2_645 .
C6 Pd3 Co5 44.5(2) . .
C9 Pd3 Co3 43.8(3) 2_645 2_645
C6 Pd3 Co3 136.0(2) . 2_645
Co5 Pd3 Co3 161.09(5) . 2_645
C9 Pd3 Pd1 98.6(2) 2_645 2_645
C6 Pd3 Pd1 154.5(3) . 2_645
Co5 Pd3 Pd1 110.38(3) . 2_645
Co3 Pd3 Pd1 65.23(3) 2_645 2_645
C9 Pd3 Pd1 132.1(3) 2_645 .
C6 Pd3 Pd1 102.5(2) . .
Co5 Pd3 Pd1 62.46(3) . .
Co3 Pd3 Pd1 121.52(4) 2_645 .
Pd1 Pd3 Pd1 58.35(3) 2_645 .
C9 Pd3 Pd2 149.3(3) 2_645 2_645
C6 Pd3 Pd2 93.8(3) . 2_645
Co5 Pd3 Pd2 58.45(3) . 2_645
Co3 Pd3 Pd2 105.74(4) 2_645 2_645
Pd1 Pd3 Pd2 62.84(2) 2_645 2_645
Pd1 Pd3 Pd2 61.06(2) . 2_645
C9 Pd3 Co4 94.6(3) 2_645 2_645
C6 Pd3 Co4 114.1(3) . 2_645
Co5 Pd3 Co4 106.43(4) . 2_645
Co3 Pd3 Co4 54.80(4) 2_645 2_645
Pd1 Pd3 Co4 62.72(3) 2_645 2_645
Pd1 Pd3 Co4 106.88(3) . 2_645
Pd2 Pd3 Co4 55.70(3) 2_645 2_645
C2 Co1 C4 100.6(4) . .
C2 Co1 C1 151.5(4) . .
C4 Co1 C1 100.9(4) . .
C2 Co1 C3 98.1(4) . .
C4 Co1 C3 93.2(4) . .
C1 Co1 C3 99.1(3) . .
C2 Co1 Co5 141.9(3) . .
C4 Co1 Co5 100.5(3) . .
C1 Co1 Co5 49.8(2) . .
C3 Co1 Co5 49.3(2) . .
C2 Co1 Co4 148.2(3) . .
C4 Co1 Co4 52.5(3) . .
C1 Co1 Co4 48.4(2) . .
C3 Co1 Co4 99.8(3) . .
Co5 Co1 Co4 67.46(4) . .
C2 Co1 Co3 113.1(3) . .
C4 Co1 Co3 95.8(3) . .
C1 Co1 Co3 46.1(2) . .
C3 Co1 Co3 145.1(2) . .
Co5 Co1 Co3 95.85(5) . .
Co4 Co1 Co3 61.15(5) . .
C2 Co1 Co2 109.3(3) . .
C4 Co1 Co2 145.7(3) . .
C1 Co1 Co2 45.6(2) . .
C3 Co1 Co2 98.7(2) . .
Co5 Co1 Co2 65.40(5) . .
Co4 Co1 Co2 93.69(5) . .
Co3 Co1 Co2 57.42(4) . .
C7 Co2 C15 101.5(4) . .
C7 Co2 C1 132.6(4) . .
C15 Co2 C1 124.6(4) . .
C7 Co2 C8 89.0(4) . .
C15 Co2 C8 95.7(4) . .
C1 Co2 C8 95.9(4) . .
C7 Co2 Co3 124.1(3) . .
C15 Co2 Co3 114.8(3) . .
C1 Co2 Co3 48.2(2) . .
C8 Co2 Co3 48.2(3) . .
C7 Co2 Co1 173.1(3) . .
C15 Co2 Co1 78.7(3) . .
C1 Co2 Co1 46.1(2) . .
C8 Co2 Co1 97.8(3) . .
Co3 Co2 Co1 61.09(4) . .
C7 Co2 Pd1 85.6(3) . .
C15 Co2 Pd1 167.8(3) . .
C1 Co2 Pd1 47.1(2) . .
C8 Co2 Pd1 94.3(3) . .
Co3 Co2 Pd1 67.66(4) . .
Co1 Co2 Pd1 93.03(5) . .
C7 Co2 Co5 119.4(3) . .
C15 Co2 Co5 105.1(3) . .
C1 Co2 Co5 43.6(2) . .
C8 Co2 Co5 139.4(3) . .
Co3 Co2 Co5 91.19(5) . .
Co1 Co2 Co5 54.34(4) . .
Pd1 Co2 Co5 62.65(4) . .
C5 Co3 C9 94.0(4) . .
C5 Co3 C1 123.9(4) . .
C9 Co3 C1 138.6(4) . .
C5 Co3 C8 97.2(4) . .
C9 Co3 C8 93.1(4) . .
C1 Co3 C8 97.7(4) . .
C5 Co3 Co2 116.3(3) . .
C9 Co3 Co2 132.9(3) . .
C1 Co3 Co2 47.8(2) . .
C8 Co3 Co2 50.3(3) . .
C5 Co3 Co4 103.3(3) . .
C9 Co3 Co4 114.5(3) . .
C1 Co3 Co4 46.2(2) . .
C8 Co3 Co4 143.8(3) . .
Co2 Co3 Co4 93.67(5) . .
C5 Co3 Co1 77.9(3) . .
C9 Co3 Co1 165.5(3) . .
C1 Co3 Co1 46.3(2) . .
C8 Co3 Co1 99.8(3) . .
Co2 Co3 Co1 61.49(4) . .
Co4 Co3 Co1 57.03(4) . .
C5 Co3 Pd3 127.3(3) . 3_765
C9 Co3 Pd3 51.2(3) . 3_765
C1 Co3 Pd3 89.3(2) . 3_765
C8 Co3 Pd3 119.6(3) . 3_765
Co2 Co3 Pd3 116.25(5) . 3_765
Co4 Co3 Pd3 69.16(4) . 3_765
Co1 Co3 Pd3 125.18(6) . 3_765
C5 Co3 Pd1 165.6(3) . .
C9 Co3 Pd1 98.7(3) . .
C1 Co3 Pd1 42.0(2) . .
C8 Co3 Pd1 88.8(3) . .
Co2 Co3 Pd1 58.50(4) . .
Co4 Co3 Pd1 65.28(4) . .
Co1 Co3 Pd1 88.25(4) . .
Pd3 Co3 Pd1 58.63(3) 3_765 .
C12 Co4 C11 98.3(4) . .
C12 Co4 C1 136.8(4) . .
C11 Co4 C1 124.4(4) . .
C12 Co4 C4 91.2(4) . .
C11 Co4 C4 89.5(4) . .
C1 Co4 C4 95.5(3) . .
C12 Co4 Co1 123.2(3) . .
C11 Co4 Co1 113.9(3) . .
C1 Co4 Co1 48.9(2) . .
C4 Co4 Co1 46.6(3) . .
C12 Co4 Co3 174.9(3) . .
C11 Co4 Co3 78.0(3) . .
C1 Co4 Co3 46.5(2) . .
C4 Co4 Co3 92.3(3) . .
Co1 Co4 Co3 61.82(4) . .
C12 Co4 Pd2 66.5(3) . .
C11 Co4 Pd2 94.7(3) . .
C1 Co4 Pd2 100.1(2) . .
C4 Co4 Pd2 157.8(3) . .
Co1 Co4 Pd2 145.96(5) . .
Co3 Co4 Pd2 109.96(5) . .
C12 Co4 Co5 94.3(3) . .
C11 Co4 Co5 167.0(3) . .
C1 Co4 Co5 43.7(2) . .
C4 Co4 Co5 87.3(3) . .
Co1 Co4 Co5 55.70(4) . .
Co3 Co4 Co5 89.54(5) . .
Pd2 Co4 Co5 93.06(4) . .
C12 Co4 Pd1 117.4(3) . .
C11 Co4 Pd1 116.8(3) . .
C1 Co4 Pd1 40.0(2) . .
C4 Co4 Pd1 135.3(3) . .
Co1 Co4 Pd1 88.84(4) . .
Co3 Co4 Pd1 62.01(4) . .
Pd2 Co4 Pd1 60.81(3) . .
Co5 Co4 Pd1 58.83(3) . .
C12 Co4 Pd3 119.2(3) . 3_765
C11 Co4 Pd3 63.0(3) . 3_765
C1 Co4 Pd3 79.8(2) . 3_765
C4 Co4 Pd3 140.3(3) . 3_765
Co1 Co4 Pd3 116.99(5) . 3_765
Co3 Co4 Pd3 56.04(4) . 3_765
Pd2 Co4 Pd3 59.08(3) . 3_765
Co5 Co4 Pd3 112.99(4) . 3_765
Pd1 Co4 Pd3 54.35(3) . 3_765
C14 Co5 C6 99.3(4) . .
C14 Co5 C3 95.0(4) . .
C6 Co5 C3 86.6(4) . .
C14 Co5 C1 136.4(3) . .
C6 Co5 C1 122.0(4) . .
C3 Co5 C1 100.2(3) . .
C14 Co5 Co1 129.2(3) . .
C6 Co5 Co1 112.1(3) . .
C3 Co5 Co1 50.7(3) . .
C1 Co5 Co1 49.5(2) . .
C14 Co5 Pd3 98.0(3) . .
C6 Co5 Pd3 52.0(3) . .
C3 Co5 Pd3 138.0(3) . .
C1 Co5 Pd3 97.3(2) . .
Co1 Co5 Pd3 132.72(6) . .
C14 Co5 Pd2 52.9(2) . 2_645
C6 Co5 Pd2 104.7(3) . 2_645
C3 Co5 Pd2 146.9(3) . 2_645
C1 Co5 Pd2 99.7(2) . 2_645
Co1 Co5 Pd2 140.99(5) . 2_645
Pd3 Co5 Pd2 64.12(3) . 2_645
C14 Co5 Co4 96.1(3) . .
C6 Co5 Co4 164.6(3) . .
C3 Co5 Co4 92.4(3) . .
C1 Co5 Co4 43.0(2) . .
Co1 Co5 Co4 56.83(4) . .
Pd3 Co5 Co4 125.34(5) . .
Pd2 Co5 Co4 84.48(4) 2_645 .
C14 Co5 Co2 169.2(2) . .
C6 Co5 Co2 79.2(3) . .
C3 Co5 Co2 95.6(3) . .
C1 Co5 Co2 42.9(2) . .
Co1 Co5 Co2 60.26(4) . .
Pd3 Co5 Co2 72.57(4) . .
Pd2 Co5 Co2 116.91(5) 2_645 .
Co4 Co5 Co2 85.55(5) . .
C14 Co5 Pd1 114.1(2) . .
C6 Co5 Pd1 108.3(3) . .
C3 Co5 Pd1 143.7(3) . .
C1 Co5 Pd1 43.7(2) . .
Co1 Co5 Pd1 93.13(4) . .
Pd3 Co5 Pd1 61.50(3) . .
Pd2 Co5 Pd1 62.51(3) 2_645 .
Co4 Co5 Pd1 64.50(4) . .
Co2 Co5 Pd1 57.10(3) . .
Co2 C1 Co4 167.8(5) . .
Co2 C1 Co3 84.0(3) . .
Co4 C1 Co3 87.3(3) . .
Co2 C1 Co1 88.3(3) . .
Co4 C1 Co1 82.6(3) . .
Co3 C1 Co1 87.6(3) . .
Co2 C1 Co5 93.4(3) . .
Co4 C1 Co5 93.3(4) . .
Co3 C1 Co5 168.2(4) . .
Co1 C1 Co5 80.7(3) . .
Co2 C1 Pd1 88.1(3) . .
Co4 C1 Pd1 101.7(4) . .
Co3 C1 Pd1 97.6(4) . .
Co1 C1 Pd1 173.3(4) . .
Co5 C1 Pd1 93.9(3) . .
O2 C2 Co1 177.6(9) . .
O3 C3 Co5 140.6(7) . .
O3 C3 Co1 139.4(7) . .
Co5 C3 Co1 80.0(3) . .
O4 C4 Co1 147.7(7) . .
O4 C4 Co4 131.3(7) . .
Co1 C4 Co4 81.0(4) . .
O5 C5 Co3 173.7(9) . .
O6 C6 Co5 153.0(7) . .
O6 C6 Pd3 123.6(7) . .
Co5 C6 Pd3 83.4(3) . .
O7 C7 Co2 171.2(8) . .
O8 C8 Co3 140.9(8) . .
O8 C8 Co2 137.5(8) . .
Co3 C8 Co2 81.5(4) . .
O9 C9 Co3 150.8(8) . .
O9 C9 Pd3 124.3(7) . 3_765
Co3 C9 Pd3 84.9(4) . 3_765
O10 C10 Pd2 133.1(3) . 3_765
O10 C10 Pd2 133.1(3) . 2_645
Pd2 C10 Pd2 78.4(5) 3_765 2_645
O10 C10 Pd2 133.1(3) . .
Pd2 C10 Pd2 78.4(5) 3_765 .
Pd2 C10 Pd2 78.4(5) 2_645 .
O11 C11 Co4 167.6(9) . .
O12 C12 Co4 168.0(8) . .
O12 C12 Pd2 118.0(7) . .
Co4 C12 Pd2 74.0(3) . .
O13 C13 Pd1 131.3(3) . .
O13 C13 Pd1 131.3(3) . 2_645
Pd1 C13 Pd1 81.2(4) . 2_645
O13 C13 Pd1 131.3(3) . 3_765
Pd1 C13 Pd1 81.2(4) . 3_765
Pd1 C13 Pd1 81.2(4) 2_645 3_765
O14 C14 Co5 156.5(7) . .
O14 C14 Pd2 119.5(7) . 2_645
Co5 C14 Pd2 83.9(3) . 2_645
O15 C15 Co2 175.0(9) . .
C101 P1 C102 107.6(3) . .
C101 P1 C102 107.6(3) . 3_675
C102 P1 C102 111.3(3) . 3_675
C101 P1 C102 107.6(3) . 2_765
C102 P1 C102 111.3(3) . 2_765
C102 P1 C102 111.3(3) 3_675 2_765
P1 C101 H10A 109.5 . .
P1 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
P1 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C107 C102 C103 120.2(9) . .
C107 C102 P1 118.1(8) . .
C103 C102 P1 121.5(7) . .
C104 C103 C102 119.6(10) . .
C104 C103 H103 120.2 . .
C102 C103 H103 120.2 . .
C103 C104 C105 120.5(11) . .
C103 C104 H104 119.7 . .
C105 C104 H104 119.7 . .
C106 C105 C104 120.0(10) . .
C106 C105 H105 120.0 . .
C104 C105 H105 120.0 . .
C105 C106 C107 120.7(10) . .
C105 C106 H106 119.6 . .
C107 C106 H106 119.6 . .
C102 C107 C106 118.8(10) . .
C102 C107 H107 120.6 . .
C106 C107 H107 120.6 . .
C201 P2 C202 109.4(4) . 2_655
C201 P2 C202 109.4(4) . .
C202 P2 C202 109.5(3) 2_655 .
C201 P2 C202 109.4(3) . 3_665
C202 P2 C202 109.5(4) 2_655 3_665
C202 P2 C202 109.5(4) . 3_665
P2 C201 H20A 109.5 . .
P2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
P2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C207 C202 C203 120.2(9) . .
C207 C202 P2 120.5(7) . .
C203 C202 P2 119.3(8) . .
C204 C203 C202 119.9(11) . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 120.1(11) . .
C203 C204 H204 119.9 . .
C205 C204 H204 119.9 . .
C204 C205 C206 120.2(10) . .
C204 C205 H205 119.9 . .
C206 C205 H205 119.9 . .
C207 C206 C205 120.0(11) . .
C207 C206 H206 120.0 . .
C205 C206 H206 120.0 . .
C206 C207 C202 119.5(10) . .
C206 C207 H207 120.2 . .
C202 C207 H207 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.970(8) .
Pd1 C13 2.084(9) .
Pd1 Co2 2.6883(12) .
Pd1 Pd1 2.7116(10) 3_765
Pd1 Pd1 2.7117(10) 2_645
Pd1 Pd3 2.7425(8) 3_765
Pd1 Pd3 2.8184(9) .
Pd1 Co5 2.8438(13) .
Pd1 Pd2 2.8744(8) 2_645
Pd1 Pd2 2.9111(8) .
Pd1 Co3 2.9164(12) .
Pd1 Co4 2.9999(13) .
Pd2 C10 2.135(11) .
Pd2 C14 2.157(8) 3_765
Pd2 C12 2.610(10) .
Pd2 Co5 2.6900(13) 3_765
Pd2 Pd2 2.7000(10) 2_645
Pd2 Pd2 2.7000(10) 3_765
Pd2 Co4 2.7346(12) .
Pd2 Pd3 2.8398(9) 3_765
Pd2 Pd1 2.8743(8) 3_765
Pd3 C9 2.088(9) 2_645
Pd3 C6 2.110(9) .
Pd3 Co5 2.6601(13) .
Pd3 Co3 2.6671(13) 2_645
Pd3 Pd1 2.7425(8) 2_645
Pd3 Pd2 2.8399(9) 2_645
Pd3 Co4 3.0055(14) 2_645
Co1 C2 1.780(9) .
Co1 C4 1.850(9) .
Co1 C1 1.913(8) .
Co1 C3 1.952(9) .
Co1 Co5 2.4840(15) .
Co1 Co4 2.5169(15) .
Co1 Co3 2.6443(16) .
Co1 Co2 2.6547(16) .
Co2 C7 1.783(9) .
Co2 C15 1.798(10) .
Co2 C1 1.897(8) .
Co2 C8 1.981(10) .
Co2 Co3 2.5456(15) .
Co2 Co5 2.7797(17) .
Co3 C5 1.799(10) .
Co3 C9 1.854(9) .
Co3 C1 1.907(8) .
Co3 C8 1.919(10) .
Co3 Co4 2.6276(17) .
Co3 Pd3 2.6672(13) 3_765
Co4 C12 1.807(11) .
Co4 C11 1.810(10) .
Co4 C1 1.899(8) .
Co4 C4 2.021(9) .
Co4 Co5 2.7772(15) .
Co4 Pd3 3.0054(14) 3_765
Co5 C14 1.851(9) .
Co5 C6 1.878(9) .
Co5 C3 1.914(8) .
Co5 C1 1.922(8) .
Co5 Pd2 2.6901(13) 2_645
C2 O2 1.139(11) .
C3 O3 1.163(10) .
C4 O4 1.172(11) .
C5 O5 1.123(11) .
C6 O6 1.146(11) .
C7 O7 1.140(11) .
C8 O8 1.154(12) .
C9 O9 1.158(12) .
C9 Pd3 2.088(9) 3_765
C10 O10 1.152(19) .
C10 Pd2 2.135(11) 3_765
C10 Pd2 2.135(11) 2_645
C11 O11 1.135(12) .
C12 O12 1.149(12) .
C13 O13 1.152(17) .
C13 Pd1 2.084(9) 2_645
C13 Pd1 2.084(9) 3_765
C14 O14 1.156(11) .
C14 Pd2 2.157(8) 2_645
C15 O15 1.139(11) .
P1 C101 1.752(19) .
P1 C102 1.801(10) .
P1 C102 1.801(9) 3_675
P1 C102 1.801(9) 2_765
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C107 1.391(14) .
C102 C103 1.395(13) .
C103 C104 1.371(14) .
C103 H103 0.9500 .
C104 C105 1.389(15) .
C104 H104 0.9500 .
C105 C106 1.361(16) .
C105 H105 0.9500 .
C106 C107 1.400(15) .
C106 H106 0.9500 .
C107 H107 0.9500 .
P2 C201 1.776(17) .
P2 C202 1.789(8) 2_655
P2 C202 1.789(8) .
P2 C202 1.789(8) 3_665
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 C207 1.388(13) .
C202 C203 1.399(13) .
C203 C204 1.375(15) .
C203 H203 0.9500 .
C204 C205 1.385(19) .
C204 H204 0.9500 .
C205 C206 1.393(19) .
C205 H205 0.9500 .
C206 C207 1.387(13) .
C206 H206 0.9500 .
C207 H207 0.9500 .
