#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:56:22 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718982.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_7718982
loop_
_publ_author_name
'Milovanović, Milan R'
'Nikolić, Stefan R'
'Dupé, Antoine'
'Schachner, Jörg A'
'Mihajlović, Ljiljana E'
_publ_section_title
;
 Oxidorhenium(V) complexes of apigenin: a rare example of catalysis with
 O,O-bidentate ligands obtained from a naturally renewable
 resource.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11047
_journal_page_last               11055
_journal_paper_doi               10.1039/d5dt01095k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C37 H28 Cl2 O8 P Re, 1(C H Cl3)'
_chemical_formula_sum            'C38 H29 Cl5 O8 P Re'
_chemical_formula_weight         1008.03
_chemical_name_systematic
(triphenylphosphine)-[7-acetoxy-5-oxido-2-(4-acetoxyphenyl)-4H-1-benzopyran-4-onato]-dichlorido-oxido-rhenium(V)
_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_date             2024-11-29
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2024-12-04 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.1600(10)
_cell_angle_beta                 91.3940(10)
_cell_angle_gamma                101.3280(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4722(4)
_cell_length_b                   21.1056(10)
_cell_length_c                   21.4236(10)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.240
_cell_measurement_theta_min      3.179
_cell_volume                     3948.6(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            162484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.289
_diffrn_reflns_theta_min         1.908
_diffrn_source                   MetalJet
_diffrn_source_current           3.57
_diffrn_source_power             0.24979289999999998
_diffrn_source_voltage           69.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1473 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7341.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_recrystallization_method
'The material was recrystallised from chloroform by slow evaporation'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         19509
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0261
_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)+(0.0237P)²+6.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19054
_reflns_number_total             19509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01095k2.cif
_cod_data_source_block           snk35-4
_cod_depositor_comments
'Adding full bibliography for 7718978--7718982.cif.'
_cod_database_code               7718982
_shelx_shelxl_version_number     2019/3
_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_max   0.441
_shelx_estimated_absorpt_t_min   0.282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-Cl11 = C81-Cl12 = C81-Cl13
 1.78 with sigma of 0.02
 C84-Cl21 = C84-Cl22 = C84-Cl20
 1.78 with sigma of 0.02
 C83-Cl17 = C83-Cl18 = C83-Cl19
 1.78 with sigma of 0.02
 C81-Cl11 \\sim C81-Cl12 \\sim C81-Cl13
 with sigma of 0.02
 Cl11-Cl12 \\sim Cl12-Cl13 \\sim Cl13-Cl11
 with sigma of 0.04
 C84-Cl21 \\sim C84-Cl22 \\sim C84-Cl20
 with sigma of 0.02
 Cl21-Cl22 \\sim Cl21-Cl20 \\sim Cl22-Cl20
 with sigma of 0.04
 C83-Cl17 \\sim C84-Cl18 \\sim C84-Cl19
 with sigma of 0.02
 Cl17-Cl18 \\sim Cl17-Cl19 \\sim Cl18-Cl19
 with sigma of 0.04
 C81-Cl11 \\sim C82-Cl15
 with sigma of 0.02
 C81-Cl12 \\sim C82-Cl16
 with sigma of 0.02
 C81-Cl13 \\sim C82-Cl14
 with sigma of 0.02
 Cl11-Cl12 \\sim Cl15-Cl16
 with sigma of 0.04
 Cl11-Cl13 \\sim Cl15-Cl14
 with sigma of 0.04
 Cl12-Cl13 \\sim Cl16-Cl14
 with sigma of 0.04
 C84-Cl21 \\sim C85-Cl23
 with sigma of 0.02
 C84-Cl22 \\sim C85-Cl24
 with sigma of 0.02
 C84-Cl20 \\sim C85-Cl25
 with sigma of 0.02
 Cl21-Cl22 \\sim Cl23-Cl24
 with sigma of 0.04
 Cl21-Cl20 \\sim Cl23-Cl25
 with sigma of 0.04
 Cl22-Cl20 \\sim Cl24-Cl25
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C81 \\sim Cl11 \\sim Cl12 \\sim Cl13: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C84 \\sim Cl21 \\sim Cl22 \\sim Cl20: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C83 \\sim Cl17 \\sim Cl18 \\sim Cl19: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C81, Cl11, Cl12, Cl13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84, Cl21, Cl22, Cl20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C83, Cl17, Cl18, Cl19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, Cl16, Cl14, Cl15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl25, C85, Cl24, Cl23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(C83)+Sof(H83)+Sof(Cl17)+Sof(Cl19)+Sof(Cl18)]+1*[Sof(C84)+Sof(H84)+
 Sof(Cl21)+Sof(Cl22)+Sof(Cl20)]+1*[Sof(C85)+Sof(H85)+Sof(Cl25)+Sof(Cl24)+
 Sof(Cl23)]=1 with esd of 0
 Sof(C82)=Sof(H82)=Sof(Cl14)=Sof(Cl15)=Sof(Cl16)=1-FVAR(1)
 Sof(C81)=Sof(H81)=Sof(Cl11)=Sof(Cl12)=Sof(Cl13)=FVAR(1)
 Sof(C83)=Sof(H83)=Sof(Cl17)=Sof(Cl19)=Sof(Cl18)=FVAR(2)
 Sof(C84)=Sof(H84)=Sof(Cl21)=Sof(Cl22)=Sof(Cl20)=FVAR(3)
 Sof(C85)=Sof(H85)=Sof(Cl25)=Sof(Cl24)=Sof(Cl23)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C71(H71),
 C73(H73), C42(H42), C44(H44), C48(H48), C51(H51), C52(H52), C54(H54), C55(H55),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C69(H69), C70(H70), C76(H76), C77(H77), C74(H74), C75(H75)
6.c Idealised Me refined as rotating group:
 C17(H171,H172,H173), C19(H191,H192,H193), C57(H571,H572,H573), C59(H591,H592,
 H593)
;
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a nylon loop'
_olex2_submission_original_sample_id SNK35-4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.36672(2) 0.24137(2) -0.05854(2) 0.01289(3) Uani 1 1 d . . . . .
Cl1 Cl 0.22457(5) 0.17964(2) -0.15932(2) 0.01595(9) Uani 1 1 d . . . . .
Cl2 Cl 0.16537(6) 0.28879(3) -0.01427(3) 0.02306(10) Uani 1 1 d . . . . .
P1 P 0.54668(5) 0.17146(3) -0.09529(2) 0.01328(9) Uani 1 1 d . . . . .
O1 O 0.46211(17) 0.30546(8) -0.08033(7) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.29685(16) 0.16768(7) -0.02068(7) 0.0155(3) Uani 1 1 d . . . . .
O3 O 0.47171(17) 0.29245(7) 0.03615(7) 0.0171(3) Uani 1 1 d . . . . .
O5 O 0.21112(16) 0.02592(8) 0.11292(8) 0.0183(3) Uani 1 1 d . . . . .
O6 O -0.02164(18) 0.02414(9) 0.08491(9) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.46747(19) 0.25449(8) 0.21091(7) 0.0228(3) Uani 1 1 d . . . . .
O7 O 0.8041(3) 0.49405(10) 0.45748(10) 0.0469(6) Uani 1 1 d . . . . .
O8 O 0.8725(3) 0.59221(11) 0.43577(13) 0.0501(6) Uani 1 1 d . . . . .
C1 C 0.3099(2) 0.15981(10) 0.03805(10) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.2459(2) 0.09745(10) 0.04494(10) 0.0155(4) Uani 1 1 d . . . . .
H2 H 0.193426 0.060587 0.008042 0.019 Uiso 1 1 calc R U . . .
C3 C 0.2603(2) 0.09015(11) 0.10679(10) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.3325(2) 0.14195(11) 0.16277(11) 0.0194(4) Uani 1 1 d . . . . .
H4 H 0.338365 0.135714 0.204630 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3960(2) 0.20362(11) 0.15479(10) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.3892(2) 0.21406(10) 0.09356(10) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.4674(2) 0.27773(10) 0.08915(10) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.5453(2) 0.32699(11) 0.14854(10) 0.0193(4) Uani 1 1 d . . . . .
H8 H 0.601139 0.369119 0.147303 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5410(3) 0.31476(11) 0.20660(10) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.6103(3) 0.36333(11) 0.27125(11) 0.0234(5) Uani 1 1 d . . . . .
C11 C 0.5549(3) 0.35861(13) 0.32982(12) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.472226 0.323978 0.327903 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6207(4) 0.40458(14) 0.39082(12) 0.0363(6) Uani 1 1 d . . . . .
H12 H 0.582825 0.401726 0.430699 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7407(4) 0.45417(13) 0.39324(13) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.8003(4) 0.45892(15) 0.33567(15) 0.0430(7) Uani 1 1 d . . . . .
H14 H 0.885304 0.492510 0.338159 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7329(3) 0.41349(14) 0.27435(13) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.770701 0.416753 0.234584 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0671(2) -0.00499(11) 0.09603(10) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.0426(3) -0.07798(12) 0.09375(13) 0.0246(5) Uani 1 1 d . . . . .
H171 H -0.056806 -0.092795 0.103231 0.037 Uiso 1 1 calc R U . . .
H172 H 0.110485 -0.081609 0.127008 0.037 Uiso 1 1 calc R U . . .
H173 H 0.057968 -0.107347 0.049505 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8657(4) 0.56185(15) 0.47416(16) 0.0435(8) Uani 1 1 d . . . . .
C19 C 0.9223(5) 0.59183(18) 0.54593(18) 0.0623(12) Uani 1 1 d . . . . .
H191 H 0.861095 0.622131 0.570431 0.093 Uiso 1 1 calc R U . . .
H192 H 1.021597 0.618266 0.550324 0.093 Uiso 1 1 calc R U . . .
H193 H 0.921170 0.554712 0.564027 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6700(2) 0.20707(10) -0.14496(10) 0.0165(4) Uani 1 1 d . . . . .
C21 C 0.6067(3) 0.21855(13) -0.19884(11) 0.0241(5) Uani 1 1 d . . . . .
H21 H 0.504346 0.208964 -0.207018 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6933(3) 0.24395(15) -0.24037(13) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.650259 0.250983 -0.277374 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9059(2) 0.24824(12) -0.17425(12) 0.0236(5) Uani 1 1 d . . . . .
H24 H 1.008266 0.259011 -0.165582 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8429(3) 0.25906(13) -0.22787(13) 0.0282(5) Uani 1 1 d . . . . .
H25 H 0.901995 0.276835 -0.256080 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4797(2) 0.08232(10) -0.14833(10) 0.0154(4) Uani 1 1 d . . . . .
C27 C 0.3516(2) 0.04293(11) -0.13810(10) 0.0169(4) Uani 1 1 d . . . . .
H27 H 0.292981 0.063521 -0.105352 0.020 Uiso 1 1 calc R U . . .
C28 C 0.3094(2) -0.02670(11) -0.17596(11) 0.0192(4) Uani 1 1 d . . . . .
H28 H 0.222236 -0.053370 -0.168822 0.023 Uiso 1 1 calc R U . . .
C29 C 0.3942(3) -0.05716(12) -0.22396(12) 0.0245(5) Uani 1 1 d . . . . .
H29 H 0.365537 -0.104620 -0.249487 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5211(3) -0.01795(12) -0.23448(13) 0.0277(5) Uani 1 1 d . . . . .
H30 H 0.579033 -0.038615 -0.267528 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5641(2) 0.05167(12) -0.19679(11) 0.0223(4) Uani 1 1 d . . . . .
H31 H 0.651221 0.078216 -0.204199 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6508(2) 0.16546(11) -0.02590(10) 0.0158(4) Uani 1 1 d . . . . .
C33 C 0.7387(3) 0.22523(12) 0.01893(11) 0.0215(4) Uani 1 1 d . . . . .
H33 H 0.745033 0.267987 0.012257 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8167(3) 0.22203(13) 0.07317(12) 0.0294(5) Uani 1 1 d . . . . .
H34 H 0.878418 0.262413 0.102814 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8048(3) 0.16025(14) 0.08418(13) 0.0329(6) Uani 1 1 d . . . . .
H35 H 0.858411 0.158247 0.121277 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7143(3) 0.10109(13) 0.04097(13) 0.0299(5) Uani 1 1 d . . . . .
H36 H 0.704699 0.058917 0.049147 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6377(3) 0.10342(12) -0.01432(11) 0.0215(4) Uani 1 1 d . . . . .
H37 H 0.576650 0.062839 -0.044014 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8198(2) 0.22159(11) -0.13295(11) 0.0180(4) Uani 1 1 d . . . . .
H38 H 0.863368 0.213395 -0.096737 0.022 Uiso 1 1 calc R U . . .
Re2 Re 0.36601(2) 0.24059(2) 0.44022(2) 0.01430(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43933(5) 0.17745(3) 0.33929(2) 0.01781(9) Uani 1 1 d . . . . .
Cl4 Cl 0.61552(6) 0.28433(3) 0.48174(3) 0.02454(10) Uani 1 1 d . . . . .
P2 P 0.11793(6) 0.17345(3) 0.40440(2) 0.01541(10) Uani 1 1 d . . . . .
O9 O 0.32746(17) 0.30517(8) 0.41792(7) 0.0189(3) Uani 1 1 d . . . . .
O10 O 0.37081(17) 0.16805(8) 0.47980(7) 0.0177(3) Uani 1 1 d . . . . .
O11 O 0.31940(17) 0.29447(8) 0.53469(7) 0.0180(3) Uani 1 1 d . . . . .
O13 O 0.30508(18) 0.02351(8) 0.61110(8) 0.0199(3) Uani 1 1 d . . . . .
O14 O 0.53363(18) 0.01828(9) 0.58512(9) 0.0258(3) Uani 1 1 d . . . . .
O12 O 0.25406(18) 0.25160(8) 0.70533(7) 0.0194(3) Uani 1 1 d . . . . .
O15 O 0.1291(2) 0.50223(8) 0.93792(8) 0.0274(4) Uani 1 1 d . . . . .
O16 O 0.1909(2) 0.59606(9) 0.90712(10) 0.0330(4) Uani 1 1 d . . . . .
C71 C -0.0204(3) 0.05226(12) 0.30509(12) 0.0245(5) Uani 1 1 d . . . . .
H71 H -0.085770 0.078568 0.297819 0.029 Uiso 1 1 calc R U . . .
C72 C 0.0153(2) 0.16969(11) 0.47416(10) 0.0184(4) Uani 1 1 d . . . . .
C73 C -0.0195(3) 0.22969(12) 0.51688(11) 0.0232(4) Uani 1 1 d . . . . .
H73 H 0.006514 0.271551 0.508093 0.028 Uiso 1 1 calc R U . . .
C41 C 0.3445(2) 0.15918(11) 0.53750(10) 0.0158(4) Uani 1 1 d . . . . .
C42 C 0.3469(2) 0.09645(11) 0.54457(10) 0.0171(4) Uani 1 1 d . . . . .
H42 H 0.367801 0.059847 0.508792 0.021 Uiso 1 1 calc R U . . .
C43 C 0.3180(2) 0.08812(11) 0.60505(11) 0.0173(4) Uani 1 1 d . . . . .
C44 C 0.2882(2) 0.13934(11) 0.65960(10) 0.0189(4) Uani 1 1 d . . . . .
H44 H 0.270298 0.132203 0.700482 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2861(2) 0.20160(11) 0.65123(10) 0.0169(4) Uani 1 1 d . . . . .
C46 C 0.3122(2) 0.21346(11) 0.59144(10) 0.0160(4) Uani 1 1 d . . . . .
C47 C 0.3014(2) 0.27844(10) 0.58649(10) 0.0156(4) Uani 1 1 d . . . . .
C48 C 0.2679(2) 0.32821(11) 0.64426(10) 0.0181(4) Uani 1 1 d . . . . .
H48 H 0.261590 0.372257 0.643307 0.022 Uiso 1 1 calc R U . . .
C49 C 0.2449(2) 0.31319(11) 0.70056(10) 0.0173(4) Uani 1 1 d . . . . .
C50 C 0.2089(2) 0.36094(11) 0.76206(10) 0.0183(4) Uani 1 1 d . . . . .
C51 C 0.2526(3) 0.35836(11) 0.82394(11) 0.0209(4) Uani 1 1 d . . . . .
H51 H 0.300553 0.323580 0.826345 0.025 Uiso 1 1 calc R U . . .
C52 C 0.2258(3) 0.40647(12) 0.88154(11) 0.0238(5) Uani 1 1 d . . . . .
H52 H 0.255967 0.405204 0.923652 0.029 Uiso 1 1 calc R U . . .
C53 C 0.1545(3) 0.45663(11) 0.87726(11) 0.0226(5) Uani 1 1 d . . . . .
C54 C 0.1041(3) 0.45838(12) 0.81669(12) 0.0248(5) Uani 1 1 d . . . . .
H54 H 0.051059 0.491592 0.814661 0.030 Uiso 1 1 calc R U . . .
C55 C 0.1329(3) 0.41034(12) 0.75899(11) 0.0227(4) Uani 1 1 d . . . . .
H55 H 0.100572 0.411171 0.716999 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4174(2) -0.00955(11) 0.59454(10) 0.0191(4) Uani 1 1 d . . . . .
C57 C 0.3713(3) -0.08278(12) 0.59026(13) 0.0263(5) Uani 1 1 d . . . . .
H571 H 0.308426 -0.085762 0.625288 0.040 Uiso 1 1 calc R U . . .
H572 H 0.456865 -0.100745 0.595873 0.040 Uiso 1 1 calc R U . . .
H573 H 0.318474 -0.109920 0.546792 0.040 Uiso 1 1 calc R U . . .
C58 C 0.1537(3) 0.57133(11) 0.94846(12) 0.0244(5) Uani 1 1 d . . . . .
C59 C 0.1299(3) 0.60957(12) 1.01851(13) 0.0318(6) Uani 1 1 d . . . . .
H591 H 0.071880 0.577704 1.037307 0.048 Uiso 1 1 calc R U . . .
H592 H 0.078863 0.645823 1.018950 0.048 Uiso 1 1 calc R U . . .
H593 H 0.223541 0.630196 1.045060 0.048 Uiso 1 1 calc R U . . .
C60 C 0.0231(2) 0.20944(11) 0.35402(10) 0.0189(4) Uani 1 1 d . . . . .
C61 C -0.1138(2) 0.22327(11) 0.36460(12) 0.0216(4) Uani 1 1 d . . . . .
H61 H -0.161901 0.215118 0.400507 0.026 Uiso 1 1 calc R U . . .
C62 C -0.1800(3) 0.24914(13) 0.32227(13) 0.0279(5) Uani 1 1 d . . . . .
H62 H -0.273183 0.258900 0.329534 0.034 Uiso 1 1 calc R U . . .
C63 C -0.1098(3) 0.26070(16) 0.26938(13) 0.0346(6) Uani 1 1 d . . . . .
H63 H -0.155828 0.277766 0.240339 0.042 Uiso 1 1 calc R U . . .
C64 C 0.0268(3) 0.24744(17) 0.25891(14) 0.0383(7) Uani 1 1 d . . . . .
H64 H 0.074729 0.255956 0.223102 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0938(3) 0.22163(15) 0.30088(12) 0.0298(5) Uani 1 1 d . . . . .
H65 H 0.187278 0.212277 0.293593 0.036 Uiso 1 1 calc R U . . .
C66 C 0.0983(2) 0.08361(11) 0.35255(10) 0.0172(4) Uani 1 1 d . . . . .
C67 C 0.1941(2) 0.04436(11) 0.36233(10) 0.0179(4) Uani 1 1 d . . . . .
H67 H 0.275397 0.065232 0.394438 0.021 Uiso 1 1 calc R U . . .
C68 C 0.1705(2) -0.02542(11) 0.32503(11) 0.0199(4) Uani 1 1 d . . . . .
H68 H 0.235951 -0.051939 0.331679 0.024 Uiso 1 1 calc R U . . .
C69 C 0.0516(3) -0.05612(12) 0.27824(12) 0.0249(5) Uani 1 1 d . . . . .
H69 H 0.035430 -0.103674 0.252994 0.030 Uiso 1 1 calc R U . . .
C70 C -0.0434(3) -0.01736(13) 0.26840(13) 0.0300(5) Uani 1 1 d . . . . .
H70 H -0.124771 -0.038480 0.236366 0.036 Uiso 1 1 calc R U . . .
C76 C -0.0906(3) 0.10802(14) 0.54474(13) 0.0309(5) Uani 1 1 d . . . . .
H76 H -0.113574 0.066731 0.554723 0.037 Uiso 1 1 calc R U . . .
C77 C -0.0206(3) 0.10901(12) 0.48864(11) 0.0228(4) Uani 1 1 d . . . . .
H77 H 0.002991 0.068192 0.460063 0.027 Uiso 1 1 calc R U . . .
C74 C -0.0922(3) 0.22784(14) 0.57215(12) 0.0294(5) Uani 1 1 d . . . . .
H74 H -0.118090 0.268192 0.600402 0.035 Uiso 1 1 calc R U . . .
C75 C -0.1270(3) 0.16722(15) 0.58610(13) 0.0335(6) Uani 1 1 d . . . . .
H75 H -0.175865 0.166271 0.624090 0.040 Uiso 1 1 calc R U . . .
C81 C 0.3434(5) 0.5929(3) 0.3666(3) 0.0393(11) Uani 0.784(3) 1 d D U P A 1
H81 H 0.400316 0.633287 0.403601 0.047 Uiso 0.784(3) 1 calc R U P A 1
Cl11 Cl 0.34786(18) 0.61448(8) 0.29420(7) 0.0601(4) Uani 0.784(3) 1 d D U P A 1
Cl12 Cl 0.4225(3) 0.52354(14) 0.35837(14) 0.0760(7) Uani 0.784(3) 1 d D U P A 1
Cl13 Cl 0.16280(12) 0.57769(7) 0.38660(7) 0.0594(4) Uani 0.784(3) 1 d D U P A 1
C82 C 0.3388(16) 0.5694(9) 0.3711(9) 0.058(7) Uani 0.216(3) 1 d D . P A 2
H82 H 0.392170 0.612085 0.406688 0.070 Uiso 0.216(3) 1 calc R U P A 2
Cl14 Cl 0.2590(12) 0.5958(4) 0.3138(4) 0.109(3) Uani 0.216(3) 1 d D . P A 2
Cl15 Cl 0.4654(7) 0.5221(3) 0.3398(4) 0.0502(15) Uani 0.216(3) 1 d D . P A 2
Cl16 Cl 0.2202(8) 0.5252(4) 0.4101(5) 0.110(3) Uani 0.216(3) 1 d D . P A 2
C83 C 0.1943(18) 0.3974(9) 0.2327(7) 0.025(5) Uani 0.0929(13) 1 d D U P B -1
H83 H 0.259139 0.442029 0.235656 0.030 Uiso 0.0929(13) 1 calc R U P B -1
Cl17 Cl 0.0241(6) 0.4123(3) 0.2573(3) 0.0232(13) Uani 0.0929(13) 1 d D U P B -1
Cl19 Cl 0.2714(7) 0.3625(3) 0.2866(3) 0.0294(14) Uani 0.0929(13) 1 d D U P B -1
Cl18 Cl 0.1741(6) 0.3409(3) 0.1502(3) 0.0210(12) Uani 0.0929(13) 1 d D U P B -1
C84 C 0.3054(4) 0.43553(18) 0.12139(19) 0.0337(8) Uani 0.737(2) 1 d D U P C -2
H84 H 0.319014 0.393040 0.085970 0.040 Uiso 0.737(2) 1 calc R U P C -2
Cl21 Cl 0.4785(3) 0.48756(17) 0.15517(15) 0.0527(7) Uani 0.737(2) 1 d D U P C -2
Cl22 Cl 0.2096(3) 0.47985(14) 0.08389(12) 0.0488(5) Uani 0.737(2) 1 d D U P C -2
Cl20 Cl 0.21027(15) 0.41067(7) 0.18166(6) 0.0592(4) Uani 0.737(2) 1 d D U P C -2
C85 C 0.3853(12) 0.4582(7) 0.0884(5) 0.026(3) Uani 0.1705(19) 1 d D . P D -3
H85 H 0.352328 0.407192 0.075709 0.031 Uiso 0.1705(19) 1 calc R U P D -3
Cl25 Cl 0.2263(14) 0.4922(8) 0.1022(5) 0.057(3) Uani 0.1705(19) 1 d D . P D -3
Cl24 Cl 0.4928(4) 0.4724(2) 0.02640(19) 0.0398(11) Uani 0.1705(19) 1 d D . P D
-3
Cl23 Cl 0.4811(14) 0.4870(7) 0.1689(4) 0.034(2) Uani 0.1705(19) 1 d D . P D -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -6.5366 4.7224 '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
_geom_angle_publ_flag
Cl1 Re1 Cl2 89.605(18) . . ?
Cl1 Re1 P1 89.456(17) . . ?
Cl2 Re1 P1 166.932(18) . . ?
O1 Re1 Cl1 98.64(5) . . ?
O1 Re1 Cl2 101.37(6) . . ?
O1 Re1 P1 91.66(5) . . ?
O1 Re1 O2 166.61(7) . . ?
O1 Re1 O3 86.95(6) . . ?
O2 Re1 Cl1 92.19(4) . . ?
O2 Re1 Cl2 86.48(5) . . ?
O2 Re1 P1 80.54(4) . . ?
O2 Re1 O3 82.83(6) . . ?
O3 Re1 Cl1 173.26(4) . . ?
O3 Re1 Cl2 85.58(5) . . ?
O3 Re1 P1 94.17(4) . . ?
C20 P1 Re1 110.41(7) . . ?
C20 P1 C26 103.64(9) . . ?
C20 P1 C32 108.90(10) . . ?
C26 P1 Re1 117.10(7) . . ?
C32 P1 Re1 112.07(7) . . ?
C32 P1 C26 104.10(9) . . ?
C1 O2 Re1 136.49(13) . . ?
C7 O3 Re1 132.31(13) . . ?
C16 O5 C3 118.57(17) . . ?
C9 O4 C5 119.65(17) . . ?
C18 O7 C13 122.1(2) . . ?
O2 C1 C2 119.53(18) . . ?
O2 C1 C6 120.65(18) . . ?
C2 C1 C6 119.82(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.78(19) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 O5 119.44(18) . . ?
C4 C3 O5 116.63(18) . . ?
C4 C3 C2 123.68(19) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.64(19) . . ?
C5 C4 H4 121.7 . . ?
O4 C5 C4 115.86(18) . . ?
O4 C5 C6 121.35(18) . . ?
C4 C5 C6 122.79(19) . . ?
C1 C6 C7 123.00(18) . . ?
C5 C6 C1 118.25(18) . . ?
C5 C6 C7 118.70(18) . . ?
O3 C7 C6 124.37(18) . . ?
O3 C7 C8 118.66(19) . . ?
C8 C7 C6 116.97(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
O4 C9 C10 112.39(18) . . ?
C8 C9 O4 122.09(19) . . ?
C8 C9 C10 125.5(2) . . ?
C11 C10 C9 120.1(2) . . ?
C15 C10 C9 120.1(2) . . ?
C15 C10 C11 119.8(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 O7 114.5(3) . . ?
C12 C13 C14 121.5(2) . . ?
C14 C13 O7 123.7(3) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 120.2(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O5 C16 C17 109.89(18) . . ?
O6 C16 O5 123.0(2) . . ?
O6 C16 C17 127.1(2) . . ?
C16 C17 H171 109.5 . . ?
C16 C17 H172 109.5 . . ?
C16 C17 H173 109.5 . . ?
H171 C17 H172 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
O7 C18 C19 110.8(3) . . ?
O8 C18 O7 123.4(3) . . ?
O8 C18 C19 125.8(3) . . ?
C18 C19 H191 109.5 . . ?
C18 C19 H192 109.5 . . ?
C18 C19 H193 109.5 . . ?
H191 C19 H192 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C21 C20 P1 116.38(16) . . ?
C38 C20 P1 123.83(16) . . ?
C38 C20 C21 119.77(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C25 C22 C21 120.1(2) . . ?
C25 C22 H22 120.0 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C38 120.3(2) . . ?
C38 C24 H24 119.9 . . ?
C22 C25 H25 120.0 . . ?
C24 C25 C22 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 121.45(15) . . ?
C31 C26 P1 118.91(16) . . ?
C31 C26 C27 119.46(19) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.04(19) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.1(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P1 119.10(16) . . ?
C37 C32 P1 121.17(16) . . ?
C37 C32 C33 119.6(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 119.8(2) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C20 C38 C24 119.8(2) . . ?
C20 C38 H38 120.1 . . ?
C24 C38 H38 120.1 . . ?
Cl3 Re2 Cl4 88.628(19) . . ?
Cl3 Re2 P2 89.580(18) . . ?
Cl4 Re2 P2 167.059(19) . . ?
O9 Re2 Cl3 98.34(5) . . ?
O9 Re2 Cl4 101.66(6) . . ?
O9 Re2 P2 91.28(6) . . ?
O9 Re2 O10 165.90(7) . . ?
O9 Re2 O11 86.23(7) . . ?
O10 Re2 Cl3 93.31(4) . . ?
O10 Re2 Cl4 86.48(5) . . ?
O10 Re2 P2 80.82(5) . . ?
O10 Re2 O11 82.77(6) . . ?
O11 Re2 Cl3 173.89(5) . . ?
O11 Re2 Cl4 86.47(5) . . ?
O11 Re2 P2 94.39(5) . . ?
C72 P2 Re2 112.23(7) . . ?
C72 P2 C60 108.74(10) . . ?
C72 P2 C66 104.16(10) . . ?
C60 P2 Re2 110.68(8) . . ?
C60 P2 C66 104.02(10) . . ?
C66 P2 Re2 116.39(7) . . ?
C41 O10 Re2 136.77(13) . . ?
C47 O11 Re2 132.40(14) . . ?
C56 O13 C43 118.35(17) . . ?
C49 O12 C45 119.50(16) . . ?
C58 O15 C53 120.24(18) . . ?
C66 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C66 120.2(2) . . ?
C73 C72 P2 119.63(17) . . ?
C77 C72 P2 120.87(16) . . ?
C77 C72 C73 119.3(2) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 119.9(2) . . ?
C74 C73 H73 120.0 . . ?
O10 C41 C42 119.63(18) . . ?
O10 C41 C46 120.34(18) . . ?
C42 C41 C46 120.03(19) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.69(19) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 O13 119.56(18) . . ?
C44 C43 O13 116.32(18) . . ?
C44 C43 C42 123.89(19) . . ?
C43 C44 H44 121.8 . . ?
C43 C44 C45 116.33(19) . . ?
C45 C44 H44 121.8 . . ?
O12 C45 C44 115.77(18) . . ?
O12 C45 C46 121.26(18) . . ?
C44 C45 C46 122.96(19) . . ?
C41 C46 C47 122.87(18) . . ?
C45 C46 C41 118.08(19) . . ?
C45 C46 C47 119.03(18) . . ?
O11 C47 C46 124.69(18) . . ?
O11 C47 C48 118.22(19) . . ?
C48 C47 C46 117.09(18) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.56(19) . . ?
C49 C48 H48 119.7 . . ?
O12 C49 C48 122.54(18) . . ?
O12 C49 C50 113.16(18) . . ?
C48 C49 C50 124.30(19) . . ?
C51 C50 C49 120.7(2) . . ?
C55 C50 C49 119.7(2) . . ?
C55 C50 C51 119.60(19) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(2) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 O15 115.6(2) . . ?
C54 C53 O15 122.5(2) . . ?
C54 C53 C52 121.8(2) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(2) . . ?
C55 C54 H54 120.8 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.7(2) . . ?
C54 C55 H55 119.6 . . ?
O13 C56 C57 110.16(19) . . ?
O14 C56 O13 123.1(2) . . ?
O14 C56 C57 126.8(2) . . ?
C56 C57 H571 109.5 . . ?
C56 C57 H572 109.5 . . ?
C56 C57 H573 109.5 . . ?
H571 C57 H572 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
O15 C58 C59 110.1(2) . . ?
O16 C58 O15 123.6(2) . . ?
O16 C58 C59 126.3(2) . . ?
C58 C59 H591 109.5 . . ?
C58 C59 H592 109.5 . . ?
C58 C59 H593 109.5 . . ?
H591 C59 H592 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C61 C60 P2 123.71(17) . . ?
C61 C60 C65 119.9(2) . . ?
C65 C60 P2 116.38(17) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(2) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(2) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 119.9(2) . . ?
C64 C65 H65 120.0 . . ?
C71 C66 P2 119.18(17) . . ?
C71 C66 C67 119.3(2) . . ?
C67 C66 P2 121.42(16) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(2) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.1(2) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.9(2) . . ?
C70 C69 H69 120.1 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.4(2) . . ?
C69 C70 H70 119.8 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.1(2) . . ?
C72 C77 H77 119.9 . . ?
C76 C77 C72 120.3(2) . . ?
C76 C77 H77 119.9 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(2) . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 120.2(2) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
Cl11 C81 H81 108.0 . . ?
Cl11 C81 Cl13 109.2(3) . . ?
Cl12 C81 H81 108.0 . . ?
Cl12 C81 Cl11 111.4(3) . . ?
Cl12 C81 Cl13 112.2(3) . . ?
Cl13 C81 H81 108.0 . . ?
Cl14 C82 H82 106.3 . . ?
Cl14 C82 Cl16 115.1(10) . . ?
Cl15 C82 H82 106.3 . . ?
Cl15 C82 Cl14 113.3(9) . . ?
Cl15 C82 Cl16 108.8(8) . . ?
Cl16 C82 H82 106.3 . . ?
Cl17 C83 H83 109.1 . . ?
Cl17 C83 Cl19 109.4(10) . . ?
Cl19 C83 H83 109.1 . . ?
Cl18 C83 H83 109.1 . . ?
Cl18 C83 Cl17 109.6(9) . . ?
Cl18 C83 Cl19 110.6(9) . . ?
Cl21 C84 H84 108.0 . . ?
Cl21 C84 Cl22 109.2(2) . . ?
Cl22 C84 H84 108.0 . . ?
Cl20 C84 H84 108.0 . . ?
Cl20 C84 Cl21 111.4(2) . . ?
Cl20 C84 Cl22 112.0(2) . . ?
Cl25 C85 H85 106.2 . . ?
Cl25 C85 Cl23 104.2(7) . . ?
Cl24 C85 H85 106.2 . . ?
Cl24 C85 Cl25 119.3(9) . . ?
Cl24 C85 Cl23 114.0(7) . . ?
Cl23 C85 H85 106.2 . . ?
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
Re1 Cl1 2.3441(5) . ?
Re1 Cl2 2.3986(5) . ?
Re1 P1 2.4482(5) . ?
Re1 O1 1.6788(15) . ?
Re1 O2 1.9912(14) . ?
Re1 O3 2.0765(14) . ?
P1 C20 1.817(2) . ?
P1 C26 1.824(2) . ?
P1 C32 1.817(2) . ?
O2 C1 1.328(2) . ?
O3 C7 1.271(2) . ?
O5 C3 1.394(2) . ?
O5 C16 1.375(3) . ?
O6 C16 1.196(3) . ?
O4 C5 1.373(2) . ?
O4 C9 1.358(3) . ?
O7 C13 1.402(3) . ?
O7 C18 1.357(4) . ?
O8 C18 1.193(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.402(3) . ?
C6 C7 1.435(3) . ?
C7 C8 1.424(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.351(3) . ?
C9 C10 1.470(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 C14 1.394(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(3) . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 C19 1.497(4) . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C20 C21 1.399(3) . ?
C20 C38 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C38 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C31 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 C37 1.394(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
Re2 Cl3 2.3407(5) . ?
Re2 Cl4 2.3939(6) . ?
Re2 P2 2.4513(6) . ?
Re2 O9 1.6834(15) . ?
Re2 O10 1.9857(15) . ?
Re2 O11 2.0769(14) . ?
P2 C72 1.818(2) . ?
P2 C60 1.819(2) . ?
P2 C66 1.826(2) . ?
O10 C41 1.332(2) . ?
O11 C47 1.268(2) . ?
O13 C43 1.394(2) . ?
O13 C56 1.376(3) . ?
O14 C56 1.197(3) . ?
O12 C45 1.374(2) . ?
O12 C49 1.356(3) . ?
O15 C53 1.400(2) . ?
O15 C58 1.371(3) . ?
O16 C58 1.195(3) . ?
C71 H71 0.9500 . ?
C71 C66 1.395(3) . ?
C71 C70 1.390(3) . ?
C72 C73 1.403(3) . ?
C72 C77 1.395(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.424(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(3) . ?
C43 C44 1.386(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 C46 1.402(3) . ?
C46 C47 1.433(3) . ?
C47 C48 1.426(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.356(3) . ?
C49 C50 1.467(3) . ?
C50 C51 1.400(3) . ?
C50 C55 1.396(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(3) . ?
C53 C54 1.386(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.492(3) . ?
C57 H571 0.9800 . ?
C57 H572 0.9800 . ?
C57 H573 0.9800 . ?
C58 C59 1.499(3) . ?
C59 H591 0.9800 . ?
C59 H592 0.9800 . ?
C59 H593 0.9800 . ?
C60 C61 1.391(3) . ?
C60 C65 1.405(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C70 H70 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.391(3) . ?
C76 C75 1.386(4) . ?
C77 H77 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.387(4) . ?
C75 H75 0.9500 . ?
C81 H81 1.0000 . ?
C81 Cl11 1.753(5) . ?
C81 Cl12 1.734(5) . ?
C81 Cl13 1.767(5) . ?
C82 H82 1.0000 . ?
C82 Cl14 1.721(13) . ?
C82 Cl15 1.718(12) . ?
C82 Cl16 1.723(12) . ?
C83 H83 1.0000 . ?
C83 Cl17 1.763(16) . ?
C83 Cl19 1.771(16) . ?
C83 Cl18 1.759(15) . ?
C84 H84 1.0000 . ?
C84 Cl21 1.770(4) . ?
C84 Cl22 1.771(4) . ?
C84 Cl20 1.752(4) . ?
C85 H85 1.0000 . ?
C85 Cl25 1.783(12) . ?
C85 Cl24 1.761(10) . ?
C85 Cl23 1.784(11) . ?
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
Re1 P1 C20 C21 -53.36(19) . . . . ?
Re1 P1 C20 C38 128.01(17) . . . . ?
Re1 P1 C26 C27 -38.1(2) . . . . ?
Re1 P1 C26 C31 146.75(16) . . . . ?
Re1 P1 C32 C33 -63.49(18) . . . . ?
Re1 P1 C32 C37 112.43(17) . . . . ?
Re1 O2 C1 C2 -178.10(14) . . . . ?
Re1 O2 C1 C6 1.4(3) . . . . ?
Re1 O3 C7 C6 5.2(3) . . . . ?
Re1 O3 C7 C8 -175.02(15) . . . . ?
P1 C20 C21 C22 -178.3(2) . . . . ?
P1 C20 C38 C24 179.32(17) . . . . ?
P1 C26 C27 C28 -174.65(16) . . . . ?
P1 C26 C31 C30 174.9(2) . . . . ?
P1 C32 C33 C34 178.53(19) . . . . ?
P1 C32 C37 C36 -177.23(19) . . . . ?
O2 C1 C2 C3 -179.84(19) . . . . ?
O2 C1 C6 C5 178.25(19) . . . . ?
O2 C1 C6 C7 -4.5(3) . . . . ?
O3 C7 C8 C9 178.0(2) . . . . ?
O5 C3 C4 C5 172.73(19) . . . . ?
O4 C5 C6 C1 -178.2(2) . . . . ?
O4 C5 C6 C7 4.4(3) . . . . ?
O4 C9 C10 C11 -25.1(3) . . . . ?
O4 C9 C10 C15 153.9(2) . . . . ?
O7 C13 C14 C15 175.7(3) . . . . ?
C1 C2 C3 O5 -172.84(18) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C6 C7 O3 1.3(3) . . . . ?
C1 C6 C7 C8 -178.5(2) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C2 C1 C6 C7 175.0(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 O5 C16 O6 -10.4(3) . . . . ?
C3 O5 C16 C17 169.29(18) . . . . ?
C3 C4 C5 O4 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C4 C5 C6 C7 -175.3(2) . . . . ?
C5 O4 C9 C8 0.7(3) . . . . ?
C5 O4 C9 C10 179.8(2) . . . . ?
C5 C6 C7 O3 178.5(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C7 C8 C9 O4 2.5(4) . . . . ?
C7 C8 C9 C10 -176.4(2) . . . . ?
C8 C9 C10 C11 154.0(3) . . . . ?
C8 C9 C10 C15 -27.1(4) . . . . ?
C9 O4 C5 C4 175.5(2) . . . . ?
C9 O4 C5 C6 -4.2(3) . . . . ?
C9 C10 C11 C12 180.0(3) . . . . ?
C9 C10 C15 C14 -179.0(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 O7 -175.3(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 2.1(5) . . . . ?
C13 O7 C18 O8 -1.2(5) . . . . ?
C13 O7 C18 C19 178.9(3) . . . . ?
C13 C14 C15 C10 -1.6(5) . . . . ?
C15 C10 C11 C12 1.0(4) . . . . ?
C16 O5 C3 C2 -60.2(3) . . . . ?
C16 O5 C3 C4 125.3(2) . . . . ?
C18 O7 C13 C12 -144.6(3) . . . . ?
C18 O7 C13 C14 41.4(5) . . . . ?
C20 P1 C26 C27 -159.97(17) . . . . ?
C20 P1 C26 C31 24.9(2) . . . . ?
C20 P1 C32 C33 58.96(19) . . . . ?
C20 P1 C32 C37 -125.12(18) . . . . ?
C20 C21 C22 C25 -1.1(4) . . . . ?
C21 C20 C38 C24 0.7(3) . . . . ?
C21 C22 C25 C24 0.6(4) . . . . ?
C25 C24 C38 C20 -1.2(3) . . . . ?
C26 P1 C20 C21 72.83(19) . . . . ?
C26 P1 C20 C38 -105.80(19) . . . . ?
C26 P1 C32 C33 169.02(17) . . . . ?
C26 P1 C32 C37 -15.1(2) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C26 -0.1(4) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
C32 P1 C20 C21 -176.80(17) . . . . ?
C32 P1 C20 C38 4.6(2) . . . . ?
C32 P1 C26 C27 86.17(19) . . . . ?
C32 P1 C26 C31 -88.95(19) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C33 C32 C37 C36 -1.3(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C36 C37 C32 -0.6(4) . . . . ?
C37 C32 C33 C34 2.5(3) . . . . ?
C38 C20 C21 C22 0.4(4) . . . . ?
C38 C24 C25 C22 0.6(4) . . . . ?
Re2 P2 C72 C73 67.0(2) . . . . ?
Re2 P2 C72 C77 -108.41(18) . . . . ?
Re2 P2 C60 C61 -130.71(18) . . . . ?
Re2 P2 C60 C65 51.0(2) . . . . ?
Re2 P2 C66 C71 -148.55(16) . . . . ?
Re2 P2 C66 C67 35.8(2) . . . . ?
Re2 O10 C41 C42 173.77(16) . . . . ?
Re2 O10 C41 C46 -5.4(3) . . . . ?
Re2 O11 C47 C46 0.9(3) . . . . ?
Re2 O11 C47 C48 -179.11(15) . . . . ?
P2 C72 C73 C74 -177.01(19) . . . . ?
P2 C72 C77 C76 175.7(2) . . . . ?
P2 C60 C61 C62 -178.23(18) . . . . ?
P2 C60 C65 C64 178.3(2) . . . . ?
P2 C66 C67 C68 175.52(16) . . . . ?
O10 C41 C42 C43 -179.49(19) . . . . ?
O10 C41 C46 C45 -179.68(19) . . . . ?
O10 C41 C46 C47 2.2(3) . . . . ?
O11 C47 C48 C49 178.7(2) . . . . ?
O13 C43 C44 C45 -173.44(19) . . . . ?
O12 C45 C46 C41 -179.88(19) . . . . ?
O12 C45 C46 C47 -1.7(3) . . . . ?
O12 C49 C50 C51 30.5(3) . . . . ?
O12 C49 C50 C55 -150.8(2) . . . . ?
O15 C53 C54 C55 -179.1(2) . . . . ?
C71 C66 C67 C68 -0.2(3) . . . . ?
C72 P2 C60 C61 -7.0(2) . . . . ?
C72 P2 C60 C65 174.67(19) . . . . ?
C72 P2 C66 C71 87.3(2) . . . . ?
C72 P2 C66 C67 -88.36(19) . . . . ?
C72 C73 C74 C75 1.7(4) . . . . ?
C73 C72 C77 C76 0.3(4) . . . . ?
C73 C74 C75 C76 -0.6(4) . . . . ?
C41 C42 C43 O13 173.43(19) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C41 C46 C47 O11 -0.2(3) . . . . ?
C41 C46 C47 C48 179.7(2) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
C42 C41 C46 C47 -177.0(2) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 O13 C56 O14 11.9(3) . . . . ?
C43 O13 C56 C57 -167.89(19) . . . . ?
C43 C44 C45 O12 178.9(2) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
C44 C45 C46 C47 177.2(2) . . . . ?
C45 O12 C49 C48 -0.8(3) . . . . ?
C45 O12 C49 C50 179.56(19) . . . . ?
C45 C46 C47 O11 -178.3(2) . . . . ?
C45 C46 C47 C48 1.6(3) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?
C46 C47 C48 C49 -1.2(3) . . . . ?
C47 C48 C49 O12 0.8(3) . . . . ?
C47 C48 C49 C50 -179.6(2) . . . . ?
C48 C49 C50 C51 -149.1(2) . . . . ?
C48 C49 C50 C55 29.6(3) . . . . ?
C49 O12 C45 C44 -177.8(2) . . . . ?
C49 O12 C45 C46 1.2(3) . . . . ?
C49 C50 C51 C52 175.9(2) . . . . ?
C49 C50 C55 C54 -176.7(2) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C51 C50 C55 C54 2.0(4) . . . . ?
C51 C52 C53 O15 178.6(2) . . . . ?
C51 C52 C53 C54 2.6(4) . . . . ?
C52 C53 C54 C55 -3.3(4) . . . . ?
C53 O15 C58 O16 3.4(4) . . . . ?
C53 O15 C58 C59 -175.5(2) . . . . ?
C53 C54 C55 C50 1.0(4) . . . . ?
C55 C50 C51 C52 -2.8(4) . . . . ?
C56 O13 C43 C42 55.1(3) . . . . ?
C56 O13 C43 C44 -130.2(2) . . . . ?
C58 O15 C53 C52 136.0(2) . . . . ?
C58 O15 C53 C54 -48.0(3) . . . . ?
C60 P2 C72 C73 -55.8(2) . . . . ?
C60 P2 C72 C77 128.80(19) . . . . ?
C60 P2 C66 C71 -26.5(2) . . . . ?
C60 P2 C66 C67 157.78(18) . . . . ?
C60 C61 C62 C63 0.4(4) . . . . ?
C61 C60 C65 C64 -0.1(4) . . . . ?
C61 C62 C63 C64 -0.8(4) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C63 C64 C65 C60 -0.4(5) . . . . ?
C65 C60 C61 C62 0.1(3) . . . . ?
C66 P2 C72 C73 -166.27(19) . . . . ?
C66 P2 C72 C77 18.3(2) . . . . ?
C66 P2 C60 C61 103.6(2) . . . . ?
C66 P2 C60 C65 -74.8(2) . . . . ?
C66 C71 C70 C69 -0.4(4) . . . . ?
C66 C67 C68 C69 -0.2(3) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C68 C69 C70 C71 0.1(4) . . . . ?
C70 C71 C66 P2 -175.3(2) . . . . ?
C70 C71 C66 C67 0.5(4) . . . . ?
C77 C72 C73 C74 -1.6(4) . . . . ?
C77 C76 C75 C74 -0.7(4) . . . . ?
C75 C76 C77 C72 0.9(4) . . . . ?
