#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:49:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179308 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320597.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_4320597
loop_
_publ_author_name
'Chris A. Wright'
'John R. Shapley'
_publ_section_title
;
 Carbidoheptarhenate Cluster Complexes of Cadmium and Zinc Units: The
 Structure of [PPh4]2[Re7C(CO)21(μ3-ZnCl)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6338
_journal_page_last               6340
_journal_paper_doi               10.1021/ic0106064
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C70 H40 Cl O21 P2 Re7 Zn'
_chemical_formula_weight         2652.21
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.663(2)
_cell_angle_beta                 91.869(2)
_cell_angle_gamma                119.104(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4464(15)
_cell_length_b                   13.6527(16)
_cell_length_c                   22.843(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3526.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22037
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    12.428
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2430
_refine_diff_density_max         3.431
_refine_diff_density_min         -4.408
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         15505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                6701
_reflns_number_total             15505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106064.cif
_cod_data_source_block           '[PPh4][2]'
_cod_database_code               4320597
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re4 Re 0.85993(5) 0.46853(6) 0.19318(3) 0.02632(17) Uani 1 1 d . . .
Re5 Re 0.69833(5) 0.35593(5) 0.27461(3) 0.02478(17) Uani 1 1 d . . .
Re6 Re 0.89316(5) 0.60168(5) 0.32163(3) 0.02482(17) Uani 1 1 d . . .
Re3 Re 0.81627(5) 0.66681(6) 0.21933(3) 0.02635(17) Uani 1 1 d . . .
Re7 Re 0.94067(6) 0.40757(6) 0.29217(3) 0.03353(19) Uani 1 1 d . . .
Re2 Re 0.65242(5) 0.55560(6) 0.30371(3) 0.02549(17) Uani 1 1 d . . .
Re1 Re 0.61557(5) 0.41952(6) 0.17333(3) 0.02770(17) Uani 1 1 d . . .
Zn1 Zn 0.59372(17) 0.60988(18) 0.20422(8) 0.0366(5) Uani 1 1 d . . .
P1 P 0.8335(3) 0.0852(4) -0.0332(2) 0.0313(11) Uani 1 1 d . . .
P2 P 0.3652(3) 0.0984(4) 0.44516(19) 0.0314(11) Uani 1 1 d . . .
Cl1 Cl 0.4826(4) 0.6701(5) 0.1822(3) 0.0643(16) Uani 1 1 d . . .
O11 O 0.3569(10) 0.3250(12) 0.1707(6) 0.059(4) Uani 1 1 d . . .
O62 O 1.1575(9) 0.7119(11) 0.3304(5) 0.048(4) Uani 1 1 d . . .
O61 O 0.8921(10) 0.5640(11) 0.4486(5) 0.053(4) Uani 1 1 d . . .
O22 O 0.6947(13) 0.8009(11) 0.3601(7) 0.068(5) Uani 1 1 d . . .
C62 C 1.0600(15) 0.6698(14) 0.3279(7) 0.033(4) Uani 1 1 d . . .
O21 O 0.3891(10) 0.4533(12) 0.2981(6) 0.057(4) Uani 1 1 d . . .
C11 C 0.4537(14) 0.3659(15) 0.1724(8) 0.040(5) Uani 1 1 d . . .
C22 C 0.6751(14) 0.7086(17) 0.3379(8) 0.040(5) Uani 1 1 d . . .
C21 C 0.4851(14) 0.4902(14) 0.2972(7) 0.030(4) Uani 1 1 d . . .
C61 C 0.8925(14) 0.5746(13) 0.4001(7) 0.035(4) Uani 1 1 d . . .
O51 O 0.7506(10) 0.3030(10) 0.3906(5) 0.048(4) Uani 1 1 d . . .
O12 O 0.5926(11) 0.4577(12) 0.0481(6) 0.061(4) Uani 1 1 d . . .
O41 O 0.8625(13) 0.2433(11) 0.1450(6) 0.063(5) Uani 1 1 d . . .
O31 O 0.8087(13) 0.8923(11) 0.2584(6) 0.063(4) Uani 1 1 d . . .
C31 C 0.8101(14) 0.8077(17) 0.2455(8) 0.038(5) Uani 1 1 d . . .
C41 C 0.8618(14) 0.3259(16) 0.1670(8) 0.037(4) Uani 1 1 d . . .
C51 C 0.7323(13) 0.3282(12) 0.3505(8) 0.030(4) Uani 1 1 d . . .
C12 C 0.6045(16) 0.4443(14) 0.0955(9) 0.050(6) Uani 1 1 d . . .
O63 O 0.9478(11) 0.8466(10) 0.3917(6) 0.053(4) Uani 1 1 d . . .
O43 O 0.8269(11) 0.4425(12) 0.0566(5) 0.050(4) Uani 1 1 d . . .
O42 O 1.1146(10) 0.6249(11) 0.1876(6) 0.056(4) Uani 1 1 d . . .
C52 C 0.5419(14) 0.2809(13) 0.2856(7) 0.030(4) Uani 1 1 d . . .
O52 O 0.4481(10) 0.2321(11) 0.2951(7) 0.061(4) Uani 1 1 d . . .
C43 C 0.8346(14) 0.4542(16) 0.1087(7) 0.035(4) Uani 1 1 d . . .
C C 0.7562(11) 0.5088(13) 0.2464(6) 0.022(3) Uani 1 1 d . . .
C42 C 1.0195(13) 0.5666(15) 0.1922(7) 0.038(5) Uani 1 1 d . . .
C63 C 0.9227(14) 0.7537(15) 0.3630(8) 0.035(4) Uani 1 1 d . . .
O53 O 0.6489(11) 0.1143(11) 0.2029(6) 0.053(4) Uani 1 1 d . . .
C111 C 0.7420(13) -0.1458(14) -0.0313(7) 0.037(5) Uani 1 1 d . . .
H111 H 0.7597 -0.1584 -0.0712 0.045 Uiso 1 1 calc R . .
C110 C 0.7666(12) -0.0320(14) 0.0024(7) 0.029(4) Uani 1 1 d . . .
C100 C 0.8757(13) 0.0359(15) -0.1015(8) 0.038(5) Uani 1 1 d . . .
C210 C 0.4143(13) 0.0374(14) 0.3827(7) 0.033(4) Uani 1 1 d . . .
C53 C 0.6729(14) 0.2073(14) 0.2298(7) 0.033(4) Uani 1 1 d . . .
C101 C 0.7912(13) -0.0358(14) -0.1552(8) 0.039(5) Uani 1 1 d . . .
H101 H 0.7149 -0.0491 -0.1557 0.047 Uiso 1 1 calc R . .
C200 C 0.4880(12) 0.2015(14) 0.5026(7) 0.029(4) Uani 1 1 d . . .
C202 C 0.5856(16) 0.2775(15) 0.6050(7) 0.048(5) Uani 1 1 d . . .
H202 H 0.5866 0.2727 0.6459 0.057 Uiso 1 1 calc R . .
C203 C 0.6758(14) 0.3645(14) 0.5900(7) 0.040(5) Uani 1 1 d . . .
H203 H 0.7402 0.4212 0.6204 0.048 Uiso 1 1 calc R . .
C130 C 0.9594(13) 0.2028(14) 0.0193(8) 0.034(4) Uani 1 1 d . . .
C201 C 0.4930(14) 0.1965(14) 0.5621(7) 0.037(4) Uani 1 1 d . . .
H201 H 0.4303 0.1349 0.5734 0.044 Uiso 1 1 calc R . .
C131 C 1.0004(16) 0.3187(15) 0.0147(8) 0.047(5) Uani 1 1 d . . .
H131 H 0.9626 0.3326 -0.0157 0.057 Uiso 1 1 calc R . .
C221 C 0.2558(12) -0.1215(14) 0.4659(7) 0.030(4) Uani 1 1 d . . .
H221 H 0.3024 -0.1396 0.4405 0.036 Uiso 1 1 calc R . .
C120 C 0.7381(12) 0.1352(13) -0.0512(7) 0.026(4) Uani 1 1 d . . .
C220 C 0.2622(13) -0.0130(14) 0.4759(7) 0.034(4) Uani 1 1 d . . .
C112 C 0.6911(13) -0.2376(16) -0.0039(8) 0.042(5) Uani 1 1 d . . .
H112 H 0.6744 -0.3135 -0.0249 0.050 Uiso 1 1 calc R . .
C114 C 0.6909(13) -0.1086(15) 0.0856(7) 0.035(4) Uani 1 1 d . . .
H114 H 0.6758 -0.0951 0.1261 0.042 Uiso 1 1 calc R . .
C115 C 0.7390(11) -0.0165(15) 0.0593(6) 0.030(4) Uani 1 1 d . . .
H115 H 0.7528 0.0579 0.0810 0.036 Uiso 1 1 calc R . .
C105 C 0.9858(13) 0.0564(14) -0.1044(7) 0.030(4) Uani 1 1 d . . .
H105 H 1.0437 0.1047 -0.0696 0.036 Uiso 1 1 calc R . .
C204 C 0.6752(14) 0.3718(14) 0.5308(8) 0.041(5) Uani 1 1 d . . .
H204 H 0.7405 0.4319 0.5203 0.049 Uiso 1 1 calc R . .
C230 C 0.2950(13) 0.1678(15) 0.4210(7) 0.033(4) Uani 1 1 d . . .
C23 C 0.6504(12) 0.5330(14) 0.3841(8) 0.034(4) Uani 1 1 d . . .
C104 C 1.0155(16) 0.0093(17) -0.1559(9) 0.059(6) Uani 1 1 d . . .
H104 H 1.0929 0.0270 -0.1571 0.071 Uiso 1 1 calc R . .
C225 C 0.1913(12) 0.0108(14) 0.5117(7) 0.032(4) Uani 1 1 d . . .
H225 H 0.1951 0.0837 0.5177 0.039 Uiso 1 1 calc R . .
C231 C 0.1808(14) 0.0977(18) 0.3866(8) 0.048(5) Uani 1 1 d . . .
H231 H 0.1444 0.0153 0.3768 0.057 Uiso 1 1 calc R . .
C102 C 0.8191(15) -0.0844(15) -0.2048(8) 0.041(5) Uani 1 1 d . . .
H102 H 0.7623 -0.1336 -0.2399 0.049 Uiso 1 1 calc R . .
O23 O 0.6409(10) 0.5210(12) 0.4315(5) 0.050(4) Uani 1 1 d . . .
C134 C 1.1077(13) 0.2763(15) 0.1033(8) 0.039(5) Uani 1 1 d . . .
H134 H 1.1460 0.2620 0.1332 0.047 Uiso 1 1 calc R . .
C135 C 1.0119(14) 0.1852(15) 0.0640(7) 0.041(5) Uani 1 1 d . . .
H135 H 0.9822 0.1086 0.0683 0.050 Uiso 1 1 calc R . .
C222 C 0.1790(14) -0.2018(14) 0.4945(7) 0.039(5) Uani 1 1 d . . .
H222 H 0.1752 -0.2746 0.4895 0.046 Uiso 1 1 calc R . .
C133 C 1.1487(14) 0.3896(16) 0.0994(8) 0.048(5) Uani 1 1 d . . .
H133 H 1.2134 0.4526 0.1275 0.058 Uiso 1 1 calc R . .
C113 C 0.6651(14) -0.2159(16) 0.0554(9) 0.049(6) Uani 1 1 d . . .
H113 H 0.6290 -0.2780 0.0739 0.059 Uiso 1 1 calc R . .
C234 C 0.290(2) 0.3405(19) 0.4122(11) 0.068(7) Uani 1 1 d . . .
H234 H 0.3266 0.4228 0.4213 0.082 Uiso 1 1 calc R . .
C223 C 0.1104(16) -0.1775(17) 0.5292(8) 0.055(6) Uani 1 1 d . . .
H223 H 0.0577 -0.2340 0.5475 0.066 Uiso 1 1 calc R . .
O33 O 0.8235(10) 0.6789(10) 0.0890(5) 0.045(3) Uani 1 1 d . . .
O13 O 0.5333(12) 0.1641(11) 0.1082(6) 0.065(4) Uani 1 1 d . . .
C103 C 0.9325(15) -0.0620(15) -0.2043(8) 0.038(4) Uani 1 1 d . . .
H103 H 0.9512 -0.0982 -0.2392 0.045 Uiso 1 1 calc R . .
C13 C 0.5718(15) 0.2603(16) 0.1360(8) 0.045(5) Uani 1 1 d . . .
C33 C 0.8207(15) 0.6714(16) 0.1372(7) 0.048(6) Uani 1 1 d . . .
O71 O 0.8936(13) 0.1598(13) 0.2645(8) 0.080(5) Uani 1 1 d . . .
C212 C 0.5583(18) -0.0044(17) 0.3397(9) 0.056(6) Uani 1 1 d . . .
H212 H 0.6313 0.0006 0.3440 0.067 Uiso 1 1 calc R . .
C213 C 0.4850(18) -0.0606(17) 0.2860(9) 0.054(6) Uani 1 1 d . . .
H213 H 0.5085 -0.0923 0.2516 0.065 Uiso 1 1 calc R . .
C71 C 0.9168(17) 0.2577(19) 0.2733(11) 0.064(7) Uani 1 1 d . . .
C211 C 0.5221(14) 0.0482(16) 0.3909(8) 0.040(5) Uani 1 1 d . . .
H211 H 0.5715 0.0890 0.4292 0.047 Uiso 1 1 calc R . .
C224 C 0.1156(16) -0.0705(16) 0.5384(8) 0.050(5) Uani 1 1 d . . .
H224 H 0.0671 -0.0541 0.5631 0.060 Uiso 1 1 calc R . .
O72 O 1.0341(11) 0.4340(13) 0.4199(6) 0.063(4) Uani 1 1 d . . .
C122 C 0.6943(13) 0.2452(15) -0.1058(7) 0.035(4) Uani 1 1 d . . .
H122 H 0.7085 0.2861 -0.1362 0.042 Uiso 1 1 calc R . .
C124 C 0.5847(13) 0.1749(14) -0.0284(8) 0.037(4) Uani 1 1 d . . .
H124 H 0.5249 0.1681 -0.0056 0.044 Uiso 1 1 calc R . .
C123 C 0.6078(14) 0.2341(15) -0.0715(7) 0.040(5) Uani 1 1 d . . .
H123 H 0.5636 0.2689 -0.0783 0.048 Uiso 1 1 calc R . .
C233 C 0.181(2) 0.271(2) 0.3804(10) 0.069(7) Uani 1 1 d . . .
H233 H 0.1430 0.3063 0.3662 0.083 Uiso 1 1 calc R . .
C235 C 0.3474(16) 0.2880(16) 0.4312(10) 0.062(6) Uani 1 1 d . . .
H235 H 0.4247 0.3358 0.4519 0.074 Uiso 1 1 calc R . .
C205 C 0.5818(13) 0.2934(15) 0.4872(7) 0.043(5) Uani 1 1 d . . .
H205 H 0.5802 0.3009 0.4469 0.051 Uiso 1 1 calc R . .
C72 C 0.9927(18) 0.4249(16) 0.3726(10) 0.051(5) Uani 1 1 d . . .
C125 C 0.6497(14) 0.1240(14) -0.0177(7) 0.036(4) Uani 1 1 d . . .
H125 H 0.6338 0.0821 0.0122 0.044 Uiso 1 1 calc R . .
C121 C 0.7592(13) 0.1959(14) -0.0952(8) 0.039(5) Uani 1 1 d . . .
H121 H 0.8189 0.2035 -0.1182 0.047 Uiso 1 1 calc R . .
O73 O 1.1763(12) 0.4774(13) 0.2564(7) 0.069(5) Uani 1 1 d . . .
C215 C 0.3398(15) -0.0233(16) 0.3257(8) 0.051(6) Uani 1 1 d . . .
H215 H 0.2666 -0.0291 0.3198 0.061 Uiso 1 1 calc R . .
C73 C 1.091(2) 0.4539(19) 0.2750(12) 0.101(11) Uani 1 1 d . . .
C214 C 0.3767(19) -0.0725(18) 0.2803(9) 0.069(8) Uani 1 1 d . . .
H214 H 0.3259 -0.1175 0.2428 0.083 Uiso 1 1 calc R . .
C132 C 1.0963(17) 0.4109(15) 0.0552(8) 0.056(6) Uani 1 1 d . . .
H132 H 1.1254 0.4882 0.0523 0.068 Uiso 1 1 calc R . .
C232 C 0.1231(19) 0.148(2) 0.3675(9) 0.068(7) Uani 1 1 d . . .
H232 H 0.0461 0.1015 0.3463 0.081 Uiso 1 1 calc R . .
O32 O 1.0797(10) 0.8327(10) 0.2399(7) 0.066(5) Uani 1 1 d . . .
C32 C 0.9823(17) 0.7667(16) 0.2318(8) 0.050(5) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
P P 0.1023 0.0942 '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
C43 Re4 C42 87.2(7) . . ?
C43 Re4 C41 84.5(8) . . ?
C42 Re4 C41 95.0(7) . . ?
C43 Re4 C 117.4(7) . . ?
C42 Re4 C 127.3(6) . . ?
C41 Re4 C 130.8(6) . . ?
C43 Re4 Re7 149.3(6) . . ?
C42 Re4 Re7 84.9(5) . . ?
C41 Re4 Re7 66.8(5) . . ?
C Re4 Re7 90.6(4) . . ?
C43 Re4 Re5 131.0(5) . . ?
C42 Re4 Re5 141.7(5) . . ?
C41 Re4 Re5 86.6(5) . . ?
C Re4 Re5 45.1(4) . . ?
Re7 Re4 Re5 60.61(2) . . ?
C43 Re4 Re3 89.5(6) . . ?
C42 Re4 Re3 93.0(6) . . ?
C41 Re4 Re3 169.8(5) . . ?
C Re4 Re3 46.1(4) . . ?
Re7 Re4 Re3 120.49(3) . . ?
Re5 Re4 Re3 91.15(3) . . ?
C43 Re4 Re6 149.3(6) . . ?
C42 Re4 Re6 89.2(5) . . ?
C41 Re4 Re6 126.2(5) . . ?
C Re4 Re6 45.4(4) . . ?
Re7 Re4 Re6 60.23(3) . . ?
Re5 Re4 Re6 60.39(2) . . ?
Re3 Re4 Re6 60.28(2) . . ?
C43 Re4 Re1 78.0(5) . . ?
C42 Re4 Re1 149.5(6) . . ?
C41 Re4 Re1 109.8(5) . . ?
C Re4 Re1 44.8(4) . . ?
Re7 Re4 Re1 120.79(3) . . ?
Re5 Re4 Re1 60.18(2) . . ?
Re3 Re4 Re1 60.72(2) . . ?
Re6 Re4 Re1 90.21(3) . . ?
C52 Re5 C53 88.3(7) . . ?
C52 Re5 C51 86.4(6) . . ?
C53 Re5 C51 90.8(7) . . ?
C52 Re5 C 115.7(6) . . ?
C53 Re5 C 128.8(6) . . ?
C51 Re5 C 132.5(5) . . ?
C52 Re5 Re4 145.0(5) . . ?
C53 Re5 Re4 89.9(4) . . ?
C51 Re5 Re4 128.6(4) . . ?
C Re5 Re4 44.2(4) . . ?
C52 Re5 Re7 154.4(5) . . ?
C53 Re5 Re7 81.6(5) . . ?
C51 Re5 Re7 70.4(4) . . ?
C Re5 Re7 88.6(4) . . ?
Re4 Re5 Re7 58.89(2) . . ?
C52 Re5 Re6 132.5(5) . . ?
C53 Re5 Re6 139.0(5) . . ?
C51 Re5 Re6 88.3(4) . . ?
C Re5 Re6 45.2(4) . . ?
Re4 Re5 Re6 60.05(2) . . ?
Re7 Re5 Re6 59.55(2) . . ?
C52 Re5 Re1 85.1(5) . . ?
C53 Re5 Re1 98.7(5) . . ?
C51 Re5 Re1 167.1(5) . . ?
C Re5 Re1 45.1(4) . . ?
Re4 Re5 Re1 60.65(2) . . ?
Re7 Re5 Re1 119.54(3) . . ?
Re6 Re5 Re1 90.28(3) . . ?
C52 Re5 Re2 77.9(5) . . ?
C53 Re5 Re2 155.4(5) . . ?
C51 Re5 Re2 108.3(5) . . ?
C Re5 Re2 45.8(4) . . ?
Re4 Re5 Re2 90.03(3) . . ?
Re7 Re5 Re2 118.89(3) . . ?
Re6 Re5 Re2 59.34(2) . . ?
Re1 Re5 Re2 60.32(2) . . ?
C61 Re6 C63 86.2(7) . . ?
C61 Re6 C62 92.9(7) . . ?
C63 Re6 C62 87.2(7) . . ?
C61 Re6 C 127.4(5) . . ?
C63 Re6 C 115.6(7) . . ?
C62 Re6 C 132.7(6) . . ?
C61 Re6 Re7 81.6(6) . . ?
C63 Re6 Re7 155.6(5) . . ?
C62 Re6 Re7 72.5(5) . . ?
C Re6 Re7 88.5(5) . . ?
C61 Re6 Re2 96.6(5) . . ?
C63 Re6 Re2 81.6(5) . . ?
C62 Re6 Re2 164.8(5) . . ?
C Re6 Re2 46.6(4) . . ?
Re7 Re6 Re2 120.65(3) . . ?
C61 Re6 Re4 137.1(5) . . ?
C63 Re6 Re4 136.7(5) . . ?
C62 Re6 Re4 90.5(4) . . ?
C Re6 Re4 44.0(4) . . ?
Re7 Re6 Re4 58.83(2) . . ?
Re2 Re6 Re4 90.59(2) . . ?
C61 Re6 Re5 87.6(4) . . ?
C63 Re6 Re5 140.8(5) . . ?
C62 Re6 Re5 131.8(5) . . ?
C Re6 Re5 44.6(4) . . ?
Re7 Re6 Re5 59.87(2) . . ?
Re2 Re6 Re5 60.78(2) . . ?
Re4 Re6 Re5 59.56(2) . . ?
C61 Re6 Re3 154.8(6) . . ?
C63 Re6 Re3 79.6(5) . . ?
C62 Re6 Re3 106.9(5) . . ?
C Re6 Re3 45.8(4) . . ?
Re7 Re6 Re3 118.65(3) . . ?
Re2 Re6 Re3 60.98(2) . . ?
Re4 Re6 Re3 59.83(2) . . ?
Re5 Re6 Re3 90.41(3) . . ?
C33 Re3 C31 94.5(8) . . ?
C33 Re3 C32 85.8(7) . . ?
C31 Re3 C32 86.4(8) . . ?
C33 Re3 C 122.8(7) . . ?
C31 Re3 C 136.5(6) . . ?
C32 Re3 C 115.3(7) . . ?
C33 Re3 Zn1 89.6(6) . . ?
C31 Re3 Zn1 71.8(5) . . ?
C32 Re3 Zn1 157.3(6) . . ?
C Re3 Zn1 85.7(4) . . ?
C33 Re3 Re4 90.2(6) . . ?
C31 Re3 Re4 170.9(5) . . ?
C32 Re3 Re4 86.2(6) . . ?
C Re3 Re4 44.0(4) . . ?
Zn1 Re3 Re4 116.07(5) . . ?
C33 Re3 Re6 146.4(7) . . ?
C31 Re3 Re6 113.3(5) . . ?
C32 Re3 Re6 77.9(6) . . ?
C Re3 Re6 45.2(4) . . ?
Zn1 Re3 Re6 116.10(5) . . ?
Re4 Re3 Re6 59.89(2) . . ?
C33 Re3 Re2 142.0(5) . . ?
C31 Re3 Re2 91.5(4) . . ?
C32 Re3 Re2 132.1(5) . . ?
C Re3 Re2 45.6(4) . . ?
Zn1 Re3 Re2 56.96(4) . . ?
Re4 Re3 Re2 89.60(3) . . ?
Re6 Re3 Re2 59.22(2) . . ?
C33 Re3 Re1 87.6(5) . . ?
C31 Re3 Re1 127.7(5) . . ?
C32 Re3 Re1 145.7(6) . . ?
C Re3 Re1 44.5(4) . . ?
Zn1 Re3 Re1 55.96(5) . . ?
Re4 Re3 Re1 60.16(2) . . ?
Re6 Re3 Re1 89.66(3) . . ?
Re2 Re3 Re1 59.88(2) . . ?
C71 Re7 C72 88.2(9) . . ?
C71 Re7 C73 86.0(9) . . ?
C72 Re7 C73 89.2(10) . . ?
C71 Re7 Re4 115.2(7) . . ?
C72 Re7 Re4 155.9(6) . . ?
C73 Re7 Re4 97.8(8) . . ?
C71 Re7 Re6 160.5(6) . . ?
C72 Re7 Re6 95.1(6) . . ?
C73 Re7 Re6 113.2(6) . . ?
Re4 Re7 Re6 60.94(2) . . ?
C71 Re7 Re5 100.3(6) . . ?
C72 Re7 Re5 111.8(6) . . ?
C73 Re7 Re5 158.1(8) . . ?
Re4 Re7 Re5 60.50(2) . . ?
Re6 Re7 Re5 60.58(2) . . ?
C23 Re2 C22 89.3(7) . . ?
C23 Re2 C21 87.0(6) . . ?
C22 Re2 C21 89.6(7) . . ?
C23 Re2 C 118.0(7) . . ?
C22 Re2 C 128.0(6) . . ?
C21 Re2 C 131.8(5) . . ?
C23 Re2 Zn1 157.9(5) . . ?
C22 Re2 Zn1 77.1(5) . . ?
C21 Re2 Zn1 75.7(5) . . ?
C Re2 Zn1 84.1(4) . . ?
C23 Re2 Re6 84.5(5) . . ?
C22 Re2 Re6 101.5(5) . . ?
C21 Re2 Re6 166.0(5) . . ?
C Re2 Re6 45.5(4) . . ?
Zn1 Re2 Re6 114.97(5) . . ?
C23 Re2 Re5 83.3(6) . . ?
C22 Re2 Re5 160.4(5) . . ?
C21 Re2 Re5 108.0(5) . . ?
C Re2 Re5 44.1(4) . . ?
Zn1 Re2 Re5 114.89(5) . . ?
Re6 Re2 Re5 59.88(2) . . ?
C23 Re2 Re1 139.1(5) . . ?
C22 Re2 Re1 131.4(5) . . ?
C21 Re2 Re1 89.0(4) . . ?
C Re2 Re1 44.6(4) . . ?
Zn1 Re2 Re1 55.57(5) . . ?
Re6 Re2 Re1 90.11(3) . . ?
Re5 Re2 Re1 59.49(2) . . ?
C23 Re2 Re3 141.9(4) . . ?
C22 Re2 Re3 85.5(5) . . ?
C21 Re2 Re3 130.6(4) . . ?
C Re2 Re3 45.1(4) . . ?
Zn1 Re2 Re3 55.25(5) . . ?
Re6 Re2 Re3 59.80(2) . . ?
Re5 Re2 Re3 89.23(3) . . ?
Re1 Re2 Re3 60.06(2) . . ?
C12 Re1 C13 90.3(7) . . ?
C12 Re1 C11 89.9(8) . . ?
C13 Re1 C11 87.4(8) . . ?
C12 Re1 C 130.1(6) . . ?
C13 Re1 C 115.0(7) . . ?
C11 Re1 C 131.0(6) . . ?
C12 Re1 Zn1 80.4(6) . . ?
C13 Re1 Zn1 157.9(6) . . ?
C11 Re1 Zn1 72.7(6) . . ?
C Re1 Zn1 85.9(5) . . ?
C12 Re1 Re5 157.5(7) . . ?
C13 Re1 Re5 78.0(5) . . ?
C11 Re1 Re5 108.4(5) . . ?
C Re1 Re5 44.5(4) . . ?
Zn1 Re1 Re5 116.94(5) . . ?
C12 Re1 Re4 101.5(6) . . ?
C13 Re1 Re4 86.7(6) . . ?
C11 Re1 Re4 167.2(6) . . ?
C Re1 Re4 43.4(4) . . ?
Zn1 Re1 Re4 114.68(5) . . ?
Re5 Re1 Re4 59.17(2) . . ?
C12 Re1 Re2 136.2(6) . . ?
C13 Re1 Re2 133.0(5) . . ?
C11 Re1 Re2 86.6(5) . . ?
C Re1 Re2 45.7(4) . . ?
Zn1 Re1 Re2 56.93(4) . . ?
Re5 Re1 Re2 60.18(2) . . ?
Re4 Re1 Re2 89.10(2) . . ?
C12 Re1 Re3 89.3(5) . . ?
C13 Re1 Re3 144.9(6) . . ?
C11 Re1 Re3 127.7(5) . . ?
C Re1 Re3 45.1(4) . . ?
Zn1 Re1 Re3 55.61(5) . . ?
Re5 Re1 Re3 89.62(3) . . ?
Re4 Re1 Re3 59.12(2) . . ?
Re2 Re1 Re3 60.06(2) . . ?
Cl1 Zn1 Re3 142.98(17) . . ?
Cl1 Zn1 Re1 140.51(18) . . ?
Re3 Zn1 Re1 68.42(6) . . ?
Cl1 Zn1 Re2 135.62(18) . . ?
Re3 Zn1 Re2 67.79(5) . . ?
Re1 Zn1 Re2 67.50(5) . . ?
C100 P1 C120 108.9(7) . . ?
C100 P1 C110 108.9(8) . . ?
C120 P1 C110 112.1(7) . . ?
C100 P1 C130 109.8(7) . . ?
C120 P1 C130 109.7(8) . . ?
C110 P1 C130 107.4(7) . . ?
C230 P2 C220 106.7(8) . . ?
C230 P2 C200 110.1(8) . . ?
C220 P2 C200 109.9(7) . . ?
C230 P2 C210 111.0(7) . . ?
C220 P2 C210 110.9(8) . . ?
C200 P2 C210 108.2(7) . . ?
O62 C62 Re6 177.8(16) . . ?
O11 C11 Re1 174.1(17) . . ?
O22 C22 Re2 175.9(18) . . ?
O21 C21 Re2 174.8(14) . . ?
O61 C61 Re6 176.1(17) . . ?
O31 C31 Re3 176.5(15) . . ?
O41 C41 Re4 172.0(16) . . ?
O51 C51 Re5 173.4(15) . . ?
O12 C12 Re1 177.0(18) . . ?
O52 C52 Re5 175.5(15) . . ?
O43 C43 Re4 173.6(16) . . ?
Re4 C Re5 90.7(7) . . ?
Re4 C Re1 91.8(5) . . ?
Re5 C Re1 90.5(5) . . ?
Re4 C Re6 90.6(5) . . ?
Re5 C Re6 90.2(6) . . ?
Re1 C Re6 177.5(8) . . ?
Re4 C Re3 89.9(5) . . ?
Re5 C Re3 179.0(7) . . ?
Re1 C Re3 90.4(6) . . ?
Re6 C Re3 89.0(5) . . ?
Re4 C Re2 178.3(7) . . ?
Re5 C Re2 90.1(5) . . ?
Re1 C Re2 89.7(5) . . ?
Re6 C Re2 87.9(5) . . ?
Re3 C Re2 89.3(6) . . ?
O42 C42 Re4 175.7(14) . . ?
O63 C63 Re6 174.1(16) . . ?
C112 C111 C110 118.6(15) . . ?
C115 C110 C111 119.6(15) . . ?
C115 C110 P1 122.5(13) . . ?
C111 C110 P1 118.0(12) . . ?
C105 C100 C101 117.1(17) . . ?
C105 C100 P1 122.7(13) . . ?
C101 C100 P1 120.0(13) . . ?
C211 C210 C215 121.2(18) . . ?
C211 C210 P2 120.0(12) . . ?
C215 C210 P2 118.7(14) . . ?
O53 C53 Re5 174.9(15) . . ?
C102 C101 C100 120.5(16) . . ?
C201 C200 C205 118.2(15) . . ?
C201 C200 P2 122.6(11) . . ?
C205 C200 P2 119.2(12) . . ?
C203 C202 C201 120.4(16) . . ?
C202 C203 C204 120.2(16) . . ?
C135 C130 C131 119.6(15) . . ?
C135 C130 P1 122.2(13) . . ?
C131 C130 P1 118.1(14) . . ?
C202 C201 C200 121.4(15) . . ?
C132 C131 C130 119.1(18) . . ?
C222 C221 C220 118.1(16) . . ?
C121 C120 C125 119.2(16) . . ?
C121 C120 P1 119.4(12) . . ?
C125 C120 P1 121.1(12) . . ?
C225 C220 C221 120.2(15) . . ?
C225 C220 P2 118.8(14) . . ?
C221 C220 P2 120.9(13) . . ?
C111 C112 C113 119.2(17) . . ?
C113 C114 C115 121.6(16) . . ?
C110 C115 C114 120.5(17) . . ?
C100 C105 C104 122.5(16) . . ?
C205 C204 C203 120.6(15) . . ?
C235 C230 C231 117.5(18) . . ?
C235 C230 P2 123.3(14) . . ?
C231 C230 P2 119.1(14) . . ?
O23 C23 Re2 173.9(16) . . ?
C103 C104 C105 118.5(18) . . ?
C224 C225 C220 120.3(17) . . ?
C232 C231 C230 121(2) . . ?
C101 C102 C103 119.5(16) . . ?
C135 C134 C133 120.0(17) . . ?
C130 C135 C134 121.0(17) . . ?
C223 C222 C221 120.9(18) . . ?
C132 C133 C134 120.5(16) . . ?
C114 C113 C112 120.5(17) . . ?
C233 C234 C235 118(2) . . ?
C222 C223 C224 121.0(17) . . ?
C104 C103 C102 121.7(18) . . ?
O13 C13 Re1 170.2(18) . . ?
O33 C33 Re3 176.8(19) . . ?
C213 C212 C211 118(2) . . ?
C212 C213 C214 121(2) . . ?
O71 C71 Re7 174(2) . . ?
C210 C211 C212 118.7(17) . . ?
C225 C224 C223 119.4(18) . . ?
C121 C122 C123 119.0(16) . . ?
C123 C124 C125 119.6(16) . . ?
C124 C123 C122 121.7(18) . . ?
C234 C233 C232 122(2) . . ?
C234 C235 C230 122.3(19) . . ?
C204 C205 C200 119.2(15) . . ?
O72 C72 Re7 172.7(18) . . ?
C124 C125 C120 119.8(15) . . ?
C122 C121 C120 120.7(15) . . ?
C214 C215 C210 118(2) . . ?
O73 C73 Re7 171(3) . . ?
C215 C214 C213 123(2) . . ?
C133 C132 C131 119.7(18) . . ?
C231 C232 C233 118(2) . . ?
O32 C32 Re3 175.2(19) . . ?
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
Re4 C43 1.899(15) . ?
Re4 C42 1.902(15) . ?
Re4 C41 1.92(2) . ?
Re4 C 2.071(14) . ?
Re4 Re7 2.9203(11) . ?
Re4 Re5 2.9685(8) . ?
Re4 Re3 2.9815(11) . ?
Re4 Re6 2.9832(9) . ?
Re4 Re1 3.0133(10) . ?
Re5 C52 1.894(16) . ?
Re5 C53 1.917(17) . ?
Re5 C51 1.939(18) . ?
Re5 C 2.102(15) . ?
Re5 Re7 2.9720(11) . ?
Re5 Re6 2.9933(9) . ?
Re5 Re1 2.9993(10) . ?
Re5 Re2 3.0204(11) . ?
Re6 C61 1.909(17) . ?
Re6 C63 1.916(18) . ?
Re6 C62 1.951(18) . ?
Re6 C 2.126(13) . ?
Re6 Re7 2.9626(11) . ?
Re6 Re2 2.9769(10) . ?
Re6 Re3 2.9948(10) . ?
Re3 C33 1.893(16) . ?
Re3 C31 1.93(2) . ?
Re3 C32 1.937(19) . ?
Re3 C 2.148(15) . ?
Re3 Zn1 2.689(2) . ?
Re3 Re2 3.0300(9) . ?
Re3 Re1 3.0302(9) . ?
Re7 C71 1.85(2) . ?
Re7 C72 1.87(2) . ?
Re7 C73 1.88(3) . ?
Re2 C23 1.926(17) . ?
Re2 C22 1.93(2) . ?
Re2 C21 1.961(17) . ?
Re2 C 2.165(14) . ?
Re2 Zn1 2.744(2) . ?
Re2 Re1 3.0247(10) . ?
Re1 C12 1.90(2) . ?
Re1 C13 1.93(2) . ?
Re1 C11 1.928(17) . ?
Re1 C 2.123(13) . ?
Re1 Zn1 2.700(2) . ?
Zn1 Cl1 2.119(6) . ?
P1 C100 1.783(19) . ?
P1 C120 1.794(16) . ?
P1 C110 1.802(16) . ?
P1 C130 1.806(16) . ?
P2 C230 1.777(18) . ?
P2 C220 1.791(16) . ?
P2 C200 1.795(16) . ?
P2 C210 1.801(18) . ?
O11 C11 1.134(18) . ?
O62 C62 1.140(18) . ?
O61 C61 1.146(17) . ?
O22 C22 1.14(2) . ?
O21 C21 1.138(18) . ?
O51 C51 1.106(18) . ?
O12 C12 1.16(2) . ?
O41 C41 1.14(2) . ?
O31 C31 1.14(2) . ?
O63 C63 1.165(19) . ?
O43 C43 1.160(16) . ?
O42 C42 1.155(17) . ?
C52 O52 1.160(18) . ?
O53 C53 1.157(19) . ?
C111 C112 1.40(2) . ?
C111 C110 1.44(2) . ?
C110 C115 1.36(2) . ?
C100 C105 1.37(2) . ?
C100 C101 1.43(2) . ?
C210 C211 1.39(2) . ?
C210 C215 1.42(2) . ?
C101 C102 1.34(2) . ?
C200 C201 1.38(2) . ?
C200 C205 1.404(19) . ?
C202 C203 1.34(2) . ?
C202 C201 1.36(2) . ?
C203 C204 1.38(2) . ?
C130 C135 1.35(2) . ?
C130 C131 1.43(2) . ?
C131 C132 1.39(2) . ?
C221 C222 1.40(2) . ?
C221 C220 1.41(2) . ?
C120 C121 1.39(2) . ?
C120 C125 1.40(2) . ?
C220 C225 1.38(2) . ?
C112 C113 1.41(2) . ?
C114 C113 1.34(2) . ?
C114 C115 1.39(2) . ?
C105 C104 1.38(2) . ?
C204 C205 1.36(2) . ?
C230 C235 1.39(2) . ?
C230 C231 1.43(2) . ?
C23 O23 1.133(17) . ?
C104 C103 1.35(2) . ?
C225 C224 1.37(2) . ?
C231 C232 1.38(3) . ?
C102 C103 1.40(2) . ?
C134 C135 1.37(2) . ?
C134 C133 1.39(2) . ?
C222 C223 1.35(2) . ?
C133 C132 1.37(2) . ?
C234 C233 1.36(3) . ?
C234 C235 1.39(3) . ?
C223 C224 1.40(3) . ?
O33 C33 1.129(17) . ?
O13 C13 1.16(2) . ?
O71 C71 1.18(2) . ?
C212 C213 1.36(3) . ?
C212 C211 1.46(2) . ?
C213 C214 1.38(3) . ?
O72 C72 1.15(2) . ?
C122 C121 1.38(2) . ?
C122 C123 1.39(2) . ?
C124 C123 1.36(2) . ?
C124 C125 1.40(2) . ?
C233 C232 1.42(3) . ?
O73 C73 1.16(2) . ?
C215 C214 1.35(3) . ?
O32 C32 1.15(2) . ?
