#------------------------------------------------------------------------------
#$Date: 2021-09-15 04:49:56 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243920.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243920
loop_
_publ_author_name
'Shapovalov, Sergey'
'Tikhonova, Olga'
'Skabitsky, Ivan'
_publ_section_title
;
 Crystal structure of the new palladium complexes
 tetrakis(1,3-dimethylimidazolium-2-ylidene)palladium(II)
 hexadecacarbonyltetrarhenium diethyl ether disolvate and
 octa-μ-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium
 (unknown solvate)
;
_journal_coeditor_code           TX2041
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021009270
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Pd4 Re2 (C18 H15 P1)4 (C O)10]'
_chemical_formula_moiety         'C82 H60 O10 P4 Pd4 Re2'
_chemical_formula_sum            'C82 H60 O10 P4 Pd4 Re2'
_chemical_formula_weight         2127.18
_chemical_name_systematic
;
Octa-μ-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                105.9830(10)
_cell_angle_beta                 108.5100(10)
_cell_angle_gamma                106.1290(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9278(4)
_cell_length_b                   13.5132(5)
_cell_length_c                   14.1184(5)
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.82
_cell_volume                     2060.10(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            151194
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.645
_diffrn_reflns_theta_min         2.819
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.697
_refine_ls_extinction_coef       0.00119(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+2.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                10906
_reflns_number_total             11588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tx2041sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2060.09(12)
_cod_database_code               2243920
_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   0.467
_shelx_estimated_absorpt_t_max   0.539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 -0.03789(2) 0.58284(2) 0.59592(2) 0.01288(3) Uani d 1 . .
Pd Pd1 0.11939(2) 0.64837(2) 0.50923(2) 0.01377(3) Uani d 1 . .
Pd Pd2 0.13798(2) 0.50124(2) 0.63029(2) 0.01360(3) Uani d 1 . .
P P1 0.27753(4) 0.79978(4) 0.52970(4) 0.01537(9) Uani d 1 . .
P P2 0.27280(5) 0.48255(4) 0.77255(4) 0.01634(10) Uani d 1 . .
O O1 -0.11990(18) 0.71938(18) 0.74578(16) 0.0433(5) Uani d 1 . .
O O2 -0.12746(15) 0.42760(14) 0.70708(13) 0.0266(3) Uani d 1 . .
O O3 0.18975(14) 0.70585(13) 0.81880(12) 0.0236(3) Uani d 1 . .
O O4 0.03880(14) 0.82425(13) 0.59258(13) 0.0240(3) Uani d 1 . .
O O5 0.30356(13) 0.45945(14) 0.53745(13) 0.0236(3) Uani d 1 . .
C C1 -0.0874(2) 0.66930(19) 0.69145(18) 0.0246(4) Uani d 1 . .
C C2 -0.10429(18) 0.45891(18) 0.64488(17) 0.0198(4) Uani d 1 . .
C C3 0.12010(18) 0.64157(17) 0.73175(16) 0.0178(4) Uani d 1 . .
C C4 0.03254(17) 0.73328(17) 0.57964(16) 0.0175(4) Uani d 1 . .
C C5 0.20750(18) 0.45438(17) 0.51815(16) 0.0174(4) Uani d 1 . .
C C6 0.37893(17) 0.75557(17) 0.48099(17) 0.0188(4) Uani d 1 . .
C C7 0.4316(2) 0.69504(19) 0.53169(19) 0.0242(4) Uani d 1 . .
H H7 0.4156 0.6822 0.5894 0.029 Uiso calc 1 . .
C C8 0.5067(2) 0.65387(19) 0.4984(2) 0.0270(5) Uani d 1 . .
H H8 0.5409 0.6118 0.5322 0.032 Uiso calc 1 . .
C C9 0.5315(2) 0.6744(2) 0.41544(19) 0.0283(5) Uani d 1 . .
H H9 0.5830 0.6464 0.3924 0.034 Uiso calc 1 . .
C C10 0.4819(2) 0.7353(2) 0.36630(19) 0.0278(5) Uani d 1 . .
H H10 0.5008 0.7504 0.3106 0.033 Uiso calc 1 . .
C C11 0.40389(18) 0.77520(18) 0.39750(17) 0.0215(4) Uani d 1 . .
H H11 0.3683 0.8154 0.3619 0.026 Uiso calc 1 . .
C C12 0.38172(18) 0.90224(17) 0.66794(16) 0.0180(4) Uani d 1 . .
C C13 0.34659(19) 0.91169(18) 0.75257(17) 0.0216(4) Uani d 1 . .
H H13 0.2686 0.8649 0.7381 0.026 Uiso calc 1 . .
C C14 0.4253(2) 0.9896(2) 0.85853(18) 0.0264(5) Uani d 1 . .
H H14 0.4004 0.9956 0.9156 0.032 Uiso calc 1 . .
C C15 0.5392(2) 1.0578(2) 0.88081(19) 0.0299(5) Uani d 1 . .
H H15 0.5922 1.1113 0.9527 0.036 Uiso calc 1 . .
C C16 0.5758(2) 1.0476(2) 0.7971(2) 0.0292(5) Uani d 1 . .
H H16 0.6544 1.0935 0.8122 0.035 Uiso calc 1 . .
C C17 0.49795(19) 0.97081(18) 0.69209(18) 0.0230(4) Uani d 1 . .
H H17 0.5237 0.9645 0.6356 0.028 Uiso calc 1 . .
C C18 0.22924(18) 0.88071(17) 0.45395(16) 0.0184(4) Uani d 1 . .
C C19 0.3060(2) 0.98359(18) 0.46489(18) 0.0229(4) Uani d 1 . .
H H19 0.3875 1.0152 0.5148 0.027 Uiso calc 1 . .
C C20 0.2634(2) 1.0399(2) 0.4029(2) 0.0281(5) Uani d 1 . .
H H20 0.3162 1.1093 0.4102 0.034 Uiso calc 1 . .
C C21 0.1449(2) 0.9955(2) 0.3312(2) 0.0347(6) Uani d 1 . .
H H21 0.1161 1.0346 0.2897 0.042 Uiso calc 1 . .
C C22 0.0676(2) 0.8933(3) 0.3198(2) 0.0387(6) Uani d 1 . .
H H22 -0.0139 0.8622 0.2699 0.046 Uiso calc 1 . .
C C23 0.1098(2) 0.8368(2) 0.3815(2) 0.0282(5) Uani d 1 . .
H H23 0.0566 0.7676 0.3742 0.034 Uiso calc 1 . .
C C24 0.42622(18) 0.57138(19) 0.80973(17) 0.0208(4) Uani d 1 . .
C C25 0.5207(2) 0.5376(2) 0.8357(2) 0.0294(5) Uani d 1 . .
H H25 0.5070 0.4651 0.8366 0.035 Uiso calc 1 . .
C C26 0.6346(2) 0.6093(2) 0.8602(2) 0.0401(6) Uani d 1 . .
H H26 0.6982 0.5855 0.8774 0.048 Uiso calc 1 . .
C C27 0.6561(2) 0.7155(3) 0.8598(2) 0.0409(6) Uani d 1 . .
H H27 0.7342 0.7642 0.8765 0.049 Uiso calc 1 . .
C C28 0.5630(2) 0.7502(3) 0.8347(3) 0.0415(7) Uani d 1 . .
H H28 0.5776 0.8233 0.8353 0.050 Uiso calc 1 . .
C C29 0.4486(2) 0.6779(2) 0.8087(2) 0.0326(5) Uani d 1 . .
H H29 0.3850 0.7015 0.7901 0.039 Uiso calc 1 . .
C C30 0.26705(19) 0.34177(18) 0.75156(17) 0.0199(4) Uani d 1 . .
C C31 0.3181(2) 0.3138(2) 0.83814(19) 0.0296(5) Uani d 1 . .
H H31 0.3604 0.3699 0.9103 0.036 Uiso calc 1 . .
C C32 0.3073(3) 0.2043(2) 0.8192(2) 0.0365(6) Uani d 1 . .
H H32 0.3425 0.1860 0.8784 0.044 Uiso calc 1 . .
C C33 0.2453(2) 0.1214(2) 0.7143(2) 0.0335(5) Uani d 1 . .
H H33 0.2382 0.0465 0.7018 0.040 Uiso calc 1 . .
C C34 0.1937(2) 0.1477(2) 0.6279(2) 0.0280(5) Uani d 1 . .
H H34 0.1506 0.0909 0.5561 0.034 Uiso calc 1 . .
C C35 0.20507(19) 0.25749(18) 0.64649(17) 0.0213(4) Uani d 1 . .
H H35 0.1702 0.2754 0.5869 0.026 Uiso calc 1 . .
C C36 0.25498(19) 0.52324(18) 0.89861(16) 0.0201(4) Uani d 1 . .
C C37 0.1507(2) 0.4569(2) 0.8988(2) 0.0303(5) Uani d 1 . .
H H37 0.0943 0.3913 0.8359 0.036 Uiso calc 1 . .
C C38 0.1295(3) 0.4865(3) 0.9907(2) 0.0414(7) Uani d 1 . .
H H38 0.0592 0.4403 0.9910 0.050 Uiso calc 1 . .
C C39 0.2099(3) 0.5825(3) 1.0819(2) 0.0443(7) Uani d 1 . .
H H39 0.1948 0.6030 1.1446 0.053 Uiso calc 1 . .
C C40 0.3120(3) 0.6484(2) 1.0815(2) 0.0407(7) Uani d 1 . .
H H40 0.3671 0.7148 1.1441 0.049 Uiso calc 1 . .
C C41 0.3356(2) 0.6192(2) 0.99088(18) 0.0277(5) Uani d 1 . .
H H41 0.4070 0.6649 0.9920 0.033 Uiso calc 1 . .
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pd1 Re1 Pd1 . 2_566 99.105(5) ?
Pd1 Re1 Pd2 . 2_566 65.413(5) ?
Pd1 Re1 Pd2 2_566 2_566 64.596(5) ?
Pd1 Re1 Pd2 . . 65.131(5) ?
Pd2 Re1 Pd1 . 2_566 65.445(5) ?
Pd2 Re1 Pd2 . 2_566 99.238(5) ?
C1 Re1 Pd1 . . 131.04(7) ?
C1 Re1 Pd1 . 2_566 129.69(7) ?
C1 Re1 Pd2 . . 133.48(7) ?
C1 Re1 Pd2 . 2_566 127.28(7) ?
C1 Re1 C2 . . 83.99(9) ?
C1 Re1 C3 . . 85.84(9) ?
C1 Re1 C4 . . 83.85(9) ?
C1 Re1 C5 . 2_566 81.63(9) ?
C2 Re1 Pd1 . . 141.37(6) ?
C2 Re1 Pd1 . 2_566 50.76(6) ?
C2 Re1 Pd2 . . 78.91(6) ?
C2 Re1 Pd2 . 2_566 109.51(6) ?
C2 Re1 C3 . . 87.43(8) ?
C2 Re1 C4 . . 166.84(8) ?
C2 Re1 C5 . 2_566 91.78(8) ?
C3 Re1 Pd1 . 2_566 109.34(6) ?
C3 Re1 Pd1 . . 80.75(6) ?
C3 Re1 Pd2 . . 50.73(6) ?
C3 Re1 Pd2 . 2_566 143.08(6) ?
C3 Re1 C4 . . 86.69(8) ?
C3 Re1 C5 . 2_566 167.46(8) ?
C4 Re1 Pd1 . . 48.71(5) ?
C4 Re1 Pd1 . 2_566 142.40(5) ?
C4 Re1 Pd2 . 2_566 82.00(5) ?
C4 Re1 Pd2 . . 106.14(5) ?
C5 Re1 Pd1 2_566 . 107.18(6) ?
C5 Re1 Pd1 2_566 2_566 79.46(5) ?
C5 Re1 Pd2 2_566 . 141.24(5) ?
C5 Re1 Pd2 2_566 2_566 48.43(5) ?
C5 Re1 C4 2_566 . 91.42(8) ?
Re1 Pd1 Re1 . 2_566 80.894(5) ?
Re1 Pd1 Pd2 2_566 . 57.781(5) ?
Re1 Pd1 Pd2 2_566 2_566 57.011(4) ?
Re1 Pd1 Pd2 . . 57.477(4) ?
Re1 Pd1 Pd2 . 2_566 57.681(5) ?
Pd2 Pd1 Pd2 . 2_566 90.135(6) ?
P1 Pd1 Re1 . 2_566 133.608(14) ?
P1 Pd1 Re1 . . 143.861(14) ?
P1 Pd1 Pd2 . 2_566 143.699(14) ?
P1 Pd1 Pd2 . . 125.624(14) ?
C2 Pd1 Re1 2_566 2_566 47.26(6) ?
C2 Pd1 Re1 2_566 . 122.58(6) ?
C2 Pd1 Pd2 2_566 2_566 72.07(5) ?
C2 Pd1 Pd2 2_566 . 100.12(6) ?
C2 Pd1 P1 2_566 . 93.27(6) ?
C4 Pd1 Re1 . . 48.82(6) ?
C4 Pd1 Re1 . 2_566 125.79(6) ?
C4 Pd1 Pd2 . . 99.39(6) ?
C4 Pd1 Pd2 . 2_566 76.94(5) ?
C4 Pd1 P1 . . 100.27(6) ?
C4 Pd1 C2 . 2_566 143.15(8) ?
Re1 Pd2 Re1 . 2_566 80.762(5) ?
Re1 Pd2 Pd1 . 2_566 57.545(5) ?
Re1 Pd2 Pd1 2_566 . 57.623(5) ?
Re1 Pd2 Pd1 . . 57.392(5) ?
Re1 Pd2 Pd1 2_566 2_566 56.904(4) ?
Pd1 Pd2 Pd1 . 2_566 89.865(6) ?
P2 Pd2 Re1 . 2_566 139.454(14) ?
P2 Pd2 Re1 . . 138.742(14) ?
P2 Pd2 Pd1 . 2_566 128.138(15) ?
P2 Pd2 Pd1 . . 141.995(15) ?
C3 Pd2 Re1 . . 47.70(5) ?
C3 Pd2 Re1 . 2_566 123.96(5) ?
C3 Pd2 Pd1 . 2_566 99.53(5) ?
C3 Pd2 Pd1 . . 74.39(5) ?
C3 Pd2 P2 . . 96.08(6) ?
C5 Pd2 Re1 . . 124.34(6) ?
C5 Pd2 Re1 . 2_566 48.21(6) ?
C5 Pd2 Pd1 . 2_566 99.26(6) ?
C5 Pd2 Pd1 . . 74.81(6) ?
C5 Pd2 P2 . . 96.36(6) ?
C5 Pd2 C3 . . 143.64(8) ?
C6 P1 Pd1 . . 112.32(7) ?
C6 P1 C12 . . 100.69(9) ?
C12 P1 Pd1 . . 117.97(7) ?
C18 P1 Pd1 . . 112.89(7) ?
C18 P1 C6 . . 105.65(10) ?
C18 P1 C12 . . 105.98(9) ?
C24 P2 Pd2 . . 111.89(7) ?
C30 P2 Pd2 . . 116.83(7) ?
C30 P2 C24 . . 106.51(10) ?
C30 P2 C36 . . 101.65(10) ?
C36 P2 Pd2 . . 114.10(7) ?
C36 P2 C24 . . 104.65(10) ?
O1 C1 Re1 . . 178.1(2) ?
Re1 C2 Pd1 . 2_566 81.98(7) ?
O2 C2 Re1 . . 152.98(18) ?
O2 C2 Pd1 . 2_566 124.90(17) ?
Re1 C3 Pd2 . . 81.57(7) ?
O3 C3 Re1 . . 152.27(17) ?
O3 C3 Pd2 . . 126.08(16) ?
Pd1 C4 Re1 . . 82.47(7) ?
O4 C4 Re1 . . 149.43(17) ?
O4 C4 Pd1 . . 128.10(16) ?
Re1 C5 Pd2 2_566 . 83.36(7) ?
O5 C5 Re1 . 2_566 149.52(17) ?
O5 C5 Pd2 . . 127.10(16) ?
C7 C6 P1 . . 115.78(16) ?
C11 C6 P1 . . 124.87(17) ?
C11 C6 C7 . . 119.32(19) ?
C6 C7 H7 . . 119.7 ?
C8 C7 C6 . . 120.6(2) ?
C8 C7 H7 . . 119.7 ?
C7 C8 H8 . . 120.2 ?
C7 C8 C9 . . 119.6(2) ?
C9 C8 H8 . . 120.2 ?
C8 C9 H9 . . 119.9 ?
C10 C9 C8 . . 120.3(2) ?
C10 C9 H9 . . 119.9 ?
C9 C10 H10 . . 119.7 ?
C9 C10 C11 . . 120.7(2) ?
C11 C10 H10 . . 119.7 ?
C6 C11 C10 . . 119.5(2) ?
C6 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C13 C12 P1 . . 119.88(16) ?
C13 C12 C17 . . 118.49(19) ?
C17 C12 P1 . . 121.62(16) ?
C12 C13 H13 . . 119.8 ?
C12 C13 C14 . . 120.4(2) ?
C14 C13 H13 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C15 C14 C13 . . 120.4(2) ?
C15 C14 H14 . . 119.8 ?
C14 C15 H15 . . 120.2 ?
C14 C15 C16 . . 119.6(2) ?
C16 C15 H15 . . 120.2 ?
C15 C16 H16 . . 119.9 ?
C17 C16 C15 . . 120.2(2) ?
C17 C16 H16 . . 119.9 ?
C12 C17 H17 . . 119.5 ?
C16 C17 C12 . . 120.9(2) ?
C16 C17 H17 . . 119.5 ?
C19 C18 P1 . . 123.40(16) ?
C23 C18 P1 . . 117.73(16) ?
C23 C18 C19 . . 118.9(2) ?
C18 C19 H19 . . 119.8 ?
C20 C19 C18 . . 120.3(2) ?
C20 C19 H19 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C21 C20 C19 . . 120.3(2) ?
C21 C20 H20 . . 119.8 ?
C20 C21 H21 . . 120.0 ?
C20 C21 C22 . . 119.9(2) ?
C22 C21 H21 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C23 C22 C21 . . 119.9(2) ?
C23 C22 H22 . . 120.0 ?
C18 C23 C22 . . 120.6(2) ?
C18 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 P2 . . 123.95(18) ?
C29 C24 P2 . . 117.27(17) ?
C29 C24 C25 . . 118.8(2) ?
C24 C25 H25 . . 119.8 ?
C26 C25 C24 . . 120.3(2) ?
C26 C25 H25 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C27 C26 C25 . . 120.5(2) ?
C27 C26 H26 . . 119.8 ?
C26 C27 H27 . . 120.2 ?
C26 C27 C28 . . 119.7(2) ?
C28 C27 H27 . . 120.2 ?
C27 C28 H28 . . 120.0 ?
C27 C28 C29 . . 119.9(3) ?
C29 C28 H28 . . 120.0 ?
C24 C29 H29 . . 119.6 ?
C28 C29 C24 . . 120.8(2) ?
C28 C29 H29 . . 119.6 ?
C31 C30 P2 . . 122.07(17) ?
C35 C30 P2 . . 119.19(16) ?
C35 C30 C31 . . 118.7(2) ?
C30 C31 H31 . . 119.9 ?
C32 C31 C30 . . 120.3(2) ?
C32 C31 H31 . . 119.9 ?
C31 C32 H32 . . 119.8 ?
C31 C32 C33 . . 120.5(2) ?
C33 C32 H32 . . 119.8 ?
C32 C33 H33 . . 120.0 ?
C34 C33 C32 . . 119.9(2) ?
C34 C33 H33 . . 120.0 ?
C33 C34 H34 . . 120.1 ?
C33 C34 C35 . . 119.8(2) ?
C35 C34 H34 . . 120.1 ?
C30 C35 H35 . . 119.6 ?
C34 C35 C30 . . 120.9(2) ?
C34 C35 H35 . . 119.6 ?
C37 C36 P2 . . 117.43(17) ?
C41 C36 P2 . . 123.41(18) ?
C41 C36 C37 . . 119.1(2) ?
C36 C37 H37 . . 119.9 ?
C38 C37 C36 . . 120.1(2) ?
C38 C37 H37 . . 119.9 ?
C37 C38 H38 . . 119.8 ?
C39 C38 C37 . . 120.4(3) ?
C39 C38 H38 . . 119.8 ?
C38 C39 H39 . . 120.2 ?
C40 C39 C38 . . 119.6(2) ?
C40 C39 H39 . . 120.2 ?
C39 C40 H40 . . 119.6 ?
C39 C40 C41 . . 120.8(3) ?
C41 C40 H40 . . 119.6 ?
C36 C41 C40 . . 120.0(3) ?
C36 C41 H41 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 Pd1 2_566 2.77475(19) ?
Re1 Pd1 . 2.75553(17) ?
Re1 Pd2 2_566 2.77959(19) ?
Re1 Pd2 . 2.75816(17) ?
Re1 C1 . 1.921(2) ?
Re1 C2 . 2.058(2) ?
Re1 C3 . 2.062(2) ?
Re1 C4 . 2.092(2) ?
Re1 C5 2_566 2.087(2) ?
Pd1 Re1 2_566 2.77473(19) ?
Pd1 Pd2 . 2.9678(2) ?
Pd1 Pd2 2_566 2.9909(2) ?
Pd1 P1 . 2.3291(5) ?
Pd1 C2 2_566 2.170(2) ?
Pd1 C4 . 2.088(2) ?
Pd2 Re1 2_566 2.77958(19) ?
Pd2 Pd1 2_566 2.9910(2) ?
Pd2 P2 . 2.3317(5) ?
Pd2 C3 . 2.158(2) ?
Pd2 C5 . 2.094(2) ?
P1 C6 . 1.825(2) ?
P1 C12 . 1.830(2) ?
P1 C18 . 1.825(2) ?
P2 C24 . 1.822(2) ?
P2 C30 . 1.819(2) ?
P2 C36 . 1.821(2) ?
O1 C1 . 1.140(3) ?
O2 C2 . 1.158(3) ?
O3 C3 . 1.162(2) ?
O4 C4 . 1.167(3) ?
O5 C5 . 1.161(2) ?
C2 Pd1 2_566 2.170(2) ?
C5 Re1 2_566 2.087(2) ?
C6 C7 . 1.403(3) ?
C6 C11 . 1.389(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.385(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.385(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.376(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.398(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.394(3) ?
C12 C17 . 1.400(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.397(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.381(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.394(4) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.383(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.400(3) ?
C18 C23 . 1.391(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.393(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.379(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.393(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.392(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.398(3) ?
C24 C29 . 1.393(3) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.387(4) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.385(4) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.389(4) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.390(3) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.398(3) ?
C30 C35 . 1.396(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.386(3) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.387(4) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.383(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.390(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.398(3) ?
C36 C41 . 1.386(3) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.386(4) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.379(5) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.374(5) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.386(3) ?
C41 H41 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9 O5 2_666 0.95 2.49 3.188(3) 130
C39 H39 O2 2_567 0.95 2.60 3.491(4) 157
C20 H20 Cg1 2_676 0.95 2.84 3.635(3) 142
C34 H34 Cg3 1_545 0.95 2.90 3.683(3) 140
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pd1 P1 C6 C7 . . . . -58.98(17) ?
Pd1 P1 C6 C11 . . . . 119.34(17) ?
Pd1 P1 C12 C13 . . . . -21.58(19) ?
Pd1 P1 C12 C17 . . . . 157.12(15) ?
Pd1 P1 C18 C19 . . . . 171.11(16) ?
Pd1 P1 C18 C23 . . . . -9.1(2) ?
Pd2 P2 C24 C25 . . . . -139.46(18) ?
Pd2 P2 C24 C29 . . . . 38.6(2) ?
Pd2 P2 C30 C31 . . . . -162.18(17) ?
Pd2 P2 C30 C35 . . . . 14.8(2) ?
Pd2 P2 C36 C37 . . . . 66.91(19) ?
Pd2 P2 C36 C41 . . . . -109.26(18) ?
P1 C6 C7 C8 . . . . 177.66(18) ?
P1 C6 C11 C10 . . . . -178.91(17) ?
P1 C12 C13 C14 . . . . 179.96(17) ?
P1 C12 C17 C16 . . . . -179.77(18) ?
P1 C18 C19 C20 . . . . 178.85(17) ?
P1 C18 C23 C22 . . . . -178.9(2) ?
P2 C24 C25 C26 . . . . 178.2(2) ?
P2 C24 C29 C28 . . . . -179.2(2) ?
P2 C30 C31 C32 . . . . 177.2(2) ?
P2 C30 C35 C34 . . . . -176.80(17) ?
P2 C36 C37 C38 . . . . -177.0(2) ?
P2 C36 C41 C40 . . . . 175.83(19) ?
C6 P1 C12 C13 . . . . -144.12(17) ?
C6 P1 C12 C17 . . . . 34.58(19) ?
C6 P1 C18 C19 . . . . -65.8(2) ?
C6 P1 C18 C23 . . . . 114.00(18) ?
C6 C7 C8 C9 . . . . 1.1(4) ?
C7 C6 C11 C10 . . . . -0.6(3) ?
C7 C8 C9 C10 . . . . 0.0(4) ?
C8 C9 C10 C11 . . . . -1.4(4) ?
C9 C10 C11 C6 . . . . 1.7(3) ?
C11 C6 C7 C8 . . . . -0.8(3) ?
C12 P1 C6 C7 . . . . 67.42(18) ?
C12 P1 C6 C11 . . . . -114.25(19) ?
C12 P1 C18 C19 . . . . 40.5(2) ?
C12 P1 C18 C23 . . . . -139.70(18) ?
C12 C13 C14 C15 . . . . -0.3(3) ?
C13 C12 C17 C16 . . . . -1.1(3) ?
C13 C14 C15 C16 . . . . -0.8(4) ?
C14 C15 C16 C17 . . . . 1.0(4) ?
C15 C16 C17 C12 . . . . 0.0(4) ?
C17 C12 C13 C14 . . . . 1.2(3) ?
C18 P1 C6 C7 . . . . 177.54(16) ?
C18 P1 C6 C11 . . . . -4.1(2) ?
C18 P1 C12 C13 . . . . 106.03(18) ?
C18 P1 C12 C17 . . . . -75.28(19) ?
C18 C19 C20 C21 . . . . 0.8(4) ?
C19 C18 C23 C22 . . . . 0.9(4) ?
C19 C20 C21 C22 . . . . -0.6(4) ?
C20 C21 C22 C23 . . . . 0.6(4) ?
C21 C22 C23 C18 . . . . -0.8(4) ?
C23 C18 C19 C20 . . . . -0.9(3) ?
C24 P2 C30 C31 . . . . 72.0(2) ?
C24 P2 C30 C35 . . . . -111.09(18) ?
C24 P2 C36 C37 . . . . -170.48(18) ?
C24 P2 C36 C41 . . . . 13.4(2) ?
C24 C25 C26 C27 . . . . 0.3(4) ?
C25 C24 C29 C28 . . . . -1.0(4) ?
C25 C26 C27 C28 . . . . 0.1(5) ?
C26 C27 C28 C29 . . . . -0.9(5) ?
C27 C28 C29 C24 . . . . 1.4(5) ?
C29 C24 C25 C26 . . . . 0.1(4) ?
C30 P2 C24 C25 . . . . -10.7(2) ?
C30 P2 C24 C29 . . . . 167.39(19) ?
C30 P2 C36 C37 . . . . -59.76(19) ?
C30 P2 C36 C41 . . . . 124.07(19) ?
C30 C31 C32 C33 . . . . -0.3(4) ?
C31 C30 C35 C34 . . . . 0.2(3) ?
C31 C32 C33 C34 . . . . -0.1(4) ?
C32 C33 C34 C35 . . . . 0.5(4) ?
C33 C34 C35 C30 . . . . -0.6(4) ?
C35 C30 C31 C32 . . . . 0.2(4) ?
C36 P2 C24 C25 . . . . 96.5(2) ?
C36 P2 C24 C29 . . . . -85.4(2) ?
C36 P2 C30 C31 . . . . -37.3(2) ?
C36 P2 C30 C35 . . . . 139.62(18) ?
C36 C37 C38 C39 . . . . 1.1(4) ?
C37 C36 C41 C40 . . . . -0.3(3) ?
C37 C38 C39 C40 . . . . -0.6(4) ?
C38 C39 C40 C41 . . . . -0.4(4) ?
C39 C40 C41 C36 . . . . 0.8(4) ?
C41 C36 C37 C38 . . . . -0.7(4) ?

_cod_database_fobs_code 2243920
