#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:48:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179307 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/04/4320409.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_4320409
loop_
_publ_author_name
'Shan-Ming Kuang'
'Phillip E. Fanwick'
'Richard A. Walton'
_publ_contact_author_address
;    Department of Chemistry
      Purdue University
      W. Lafayette
      IN 47907
      USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Mixed-Metal Assemblies Containing Multiply Bonded Dirhenium Species
 Linked through Thiocyanate- and Cyanide-Containing Bridging Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5682
_journal_page_last               5690
_journal_paper_doi               10.1021/ic010442r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C67 H53 Cl2 N7 P2 Re2'
_chemical_formula_weight         1461.40
_chemical_name_common            C69H55Cl8N7P4Re2
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5410(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3659(3)
_cell_length_b                   28.2054(10)
_cell_length_c                   17.5348(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6985.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14353
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    3.626
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+4.6884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                9370
_reflns_number_total             14353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010442r_7.cif
_cod_data_source_block           ksm30
_cod_database_code               4320409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Re1 Re 0.07513(2) 0.149373(12) 0.222015(19) 0.02440(11) Uani 1 1 d . . .
Re2 Re 0.02979(2) 0.106702(11) 0.319836(19) 0.02321(11) Uani 1 1 d . . .
Cl1 Cl 0.22988(14) 0.17992(8) 0.25600(14) 0.0377(5) Uani 1 1 d . . .
Cl2 Cl -0.02643(14) 0.06252(7) 0.42645(12) 0.0313(5) Uani 1 1 d . . .
Cl91 Cl 0.5907(3) 0.07170(18) 0.9140(3) 0.1251(16) Uani 1 1 d . . .
Cl92 Cl 0.4421(4) 0.1390(2) 0.8903(4) 0.190(3) Uani 1 1 d . . .
Cl93 Cl 0.4477(4) 0.0658(2) 1.0033(3) 0.170(3) Uani 1 1 d . . .
Cl94 Cl 0.9365(4) 0.23605(18) 0.7471(3) 0.149(2) Uani 1 1 d . . .
Cl95 Cl 1.0569(5) 0.2808(3) 0.8690(5) 0.219(3) Uani 1 1 d . . .
Cl6A Cl 0.9452(11) 0.2494(5) 0.9436(9) 0.167(6) Uani 0.50 1 d PD A 1
Cl6B Cl 0.8992(9) 0.2241(4) 0.8947(10) 0.158(6) Uani 0.50 1 d PD A 2
P1 P 0.13631(15) 0.08393(8) 0.15730(13) 0.0275(5) Uani 1 1 d . . .
P2 P -0.00270(14) 0.03353(8) 0.24068(13) 0.0261(5) Uani 1 1 d . . .
P3 P 0.02841(16) 0.22600(8) 0.26589(14) 0.0308(5) Uani 1 1 d . . .
P4 P 0.05299(15) 0.17273(8) 0.41565(13) 0.0286(5) Uani 1 1 d . . .
N1 N -0.0338(5) 0.1458(2) 0.1341(4) 0.0285(16) Uani 1 1 d . . .
N5 N -0.1364(6) 0.0634(4) -0.0701(5) 0.060(3) Uani 1 1 d . . .
N7 N -0.3030(7) 0.1899(4) -0.0203(6) 0.070(3) Uani 1 1 d . . .
N11 N -0.1150(5) 0.1231(2) 0.2872(4) 0.0284(16) Uani 1 1 d . . .
N15 N -0.4045(7) 0.1453(4) 0.1387(6) 0.075(3) Uani 1 1 d . . .
N17 N -0.3560(9) 0.1097(7) 0.3911(9) 0.151(7) Uani 1 1 d . . .
N20 N 0.2311(5) 0.0711(2) 0.4084(4) 0.0300(17) Uani 1 1 d . . .
C2 C -0.0909(7) 0.1425(3) 0.0793(6) 0.035(2) Uani 1 1 d . . .
C3 C -0.1577(7) 0.1357(3) 0.0124(6) 0.042(2) Uani 1 1 d . . .
C4 C -0.1460(7) 0.0959(4) -0.0357(6) 0.044(2) Uani 1 1 d . . .
C6 C -0.2386(7) 0.1659(4) -0.0066(5) 0.043(2) Uani 1 1 d . . .
C12 C -0.1966(7) 0.1251(3) 0.2738(5) 0.034(2) Uani 1 1 d . . .
C13 C -0.2934(6) 0.1279(4) 0.2663(6) 0.043(2) Uani 1 1 d . . .
C14 C -0.3547(7) 0.1381(4) 0.1954(7) 0.047(3) Uani 1 1 d . . .
C16 C -0.3305(8) 0.1182(6) 0.3349(9) 0.085(5) Uani 1 1 d . . .
C1B C 0.0456(6) 0.0378(3) 0.1499(5) 0.032(2) Uani 1 1 d . . .
H1B1 H 0.0728 0.0075 0.1394 0.041 Uiso 1 1 calc R . .
H1B2 H -0.0053 0.0450 0.1070 0.041 Uiso 1 1 calc R . .
C20 C 0.1597(6) 0.0838(3) 0.3711(5) 0.030(2) Uani 1 1 d . . .
C21 C 0.3148(6) 0.0601(3) 0.4601(5) 0.033(2) Uani 1 1 d . . .
C22 C 0.3092(6) 0.0294(3) 0.5225(5) 0.036(2) Uani 1 1 d . . .
C23 C 0.3929(7) 0.0210(4) 0.5730(6) 0.048(3) Uani 1 1 d . . .
H23 H 0.3921 0.0008 0.6147 0.063 Uiso 1 1 calc R . .
C24 C 0.4785(7) 0.0414(4) 0.5646(6) 0.055(3) Uani 1 1 d . . .
H24 H 0.5333 0.0359 0.6010 0.071 Uiso 1 1 calc R . .
C25 C 0.4802(6) 0.0701(4) 0.5008(6) 0.045(3) Uani 1 1 d . . .
H25 H 0.5377 0.0827 0.4933 0.059 Uiso 1 1 calc R . .
C26 C 0.3990(6) 0.0806(3) 0.4478(5) 0.036(2) Uani 1 1 d . . .
C27 C 0.2180(6) 0.0073(4) 0.5341(6) 0.052(3) Uani 1 1 d . . .
H27A H 0.1952 -0.0136 0.4916 0.068 Uiso 1 1 calc R . .
H27B H 0.1721 0.0317 0.5365 0.068 Uiso 1 1 calc R . .
H27C H 0.2284 -0.0104 0.5817 0.068 Uiso 1 1 calc R . .
C28 C 0.4003(6) 0.1140(4) 0.3813(6) 0.046(3) Uani 1 1 d . . .
H28A H 0.3751 0.0982 0.3334 0.060 Uiso 1 1 calc R . .
H28B H 0.4643 0.1237 0.3808 0.060 Uiso 1 1 calc R . .
H28C H 0.3625 0.1413 0.3871 0.060 Uiso 1 1 calc R . .
C2B C 0.0807(6) 0.2279(3) 0.3687(5) 0.034(2) Uani 1 1 d . . .
H2B1 H 0.0558 0.2548 0.3930 0.044 Uiso 1 1 calc R . .
H2B2 H 0.1488 0.2316 0.3748 0.044 Uiso 1 1 calc R . .
C111 C 0.1458(6) 0.0995(3) 0.0580(5) 0.029(2) Uani 1 1 d . . .
C112 C 0.1437(8) 0.1468(4) 0.0366(7) 0.058(3) Uani 1 1 d . . .
H112 H 0.1344 0.1702 0.0718 0.075 Uiso 1 1 calc R . .
C113 C 0.1555(9) 0.1593(4) -0.0380(7) 0.065(3) Uani 1 1 d . . .
H113 H 0.1557 0.1911 -0.0518 0.084 Uiso 1 1 calc R . .
C114 C 0.1668(8) 0.1254(5) -0.0907(6) 0.064(3) Uani 1 1 d . . .
H114 H 0.1723 0.1339 -0.1409 0.083 Uiso 1 1 calc R . .
C115 C 0.1701(7) 0.0778(4) -0.0689(6) 0.052(3) Uani 1 1 d . . .
H115 H 0.1808 0.0545 -0.1038 0.068 Uiso 1 1 calc R . .
C116 C 0.1576(7) 0.0656(3) 0.0036(5) 0.043(2) Uani 1 1 d . . .
H116 H 0.1569 0.0337 0.0169 0.056 Uiso 1 1 calc R . .
C121 C 0.2498(6) 0.0562(3) 0.1914(5) 0.032(2) Uani 1 1 d . . .
C122 C 0.2579(6) 0.0139(3) 0.2320(5) 0.040(2) Uani 1 1 d . . .
H122 H 0.2039 -0.0007 0.2433 0.052 Uiso 1 1 calc R . .
C123 C 0.3471(7) -0.0073(4) 0.2563(6) 0.048(3) Uani 1 1 d . . .
H123 H 0.3517 -0.0357 0.2837 0.062 Uiso 1 1 calc R . .
C124 C 0.4267(7) 0.0135(4) 0.2400(6) 0.052(3) Uani 1 1 d . . .
H124 H 0.4856 -0.0006 0.2562 0.068 Uiso 1 1 calc R . .
C125 C 0.4191(6) 0.0557(4) 0.1991(6) 0.048(3) Uani 1 1 d . . .
H125 H 0.4732 0.0700 0.1877 0.062 Uiso 1 1 calc R . .
C126 C 0.3306(6) 0.0771(3) 0.1747(5) 0.040(2) Uani 1 1 d . . .
H126 H 0.3263 0.1054 0.1471 0.052 Uiso 1 1 calc R . .
C211 C 0.0383(5) -0.0252(3) 0.2791(5) 0.029(2) Uani 1 1 d . . .
C212 C 0.0293(7) -0.0634(3) 0.2275(6) 0.043(2) Uani 1 1 d . . .
H212 H 0.0073 -0.0581 0.1749 0.056 Uiso 1 1 calc R . .
C213 C 0.0523(8) -0.1083(4) 0.2530(6) 0.055(3) Uani 1 1 d . . .
H213 H 0.0440 -0.1337 0.2185 0.072 Uiso 1 1 calc R . .
C214 C 0.0885(7) -0.1158(4) 0.3317(6) 0.050(3) Uani 1 1 d . . .
H214 H 0.1059 -0.1461 0.3494 0.065 Uiso 1 1 calc R . .
C215 C 0.0984(7) -0.0792(3) 0.3820(6) 0.043(2) Uani 1 1 d . . .
H215 H 0.1219 -0.0844 0.4343 0.056 Uiso 1 1 calc R . .
C216 C 0.0729(6) -0.0334(3) 0.3549(5) 0.039(2) Uani 1 1 d . . .
H216 H 0.0801 -0.0082 0.3897 0.050 Uiso 1 1 calc R . .
C221 C -0.1295(6) 0.0215(3) 0.2103(5) 0.032(2) Uani 1 1 d . . .
C222 C -0.1824(6) 0.0407(3) 0.1435(6) 0.043(2) Uani 1 1 d . . .
H222 H -0.1530 0.0596 0.1114 0.056 Uiso 1 1 calc R . .
C223 C -0.2785(7) 0.0319(4) 0.1240(6) 0.046(3) Uani 1 1 d . . .
H223 H -0.3132 0.0448 0.0788 0.060 Uiso 1 1 calc R . .
C224 C -0.3237(6) 0.0040(4) 0.1715(6) 0.047(3) Uani 1 1 d . . .
H224 H -0.3881 -0.0024 0.1578 0.061 Uiso 1 1 calc R . .
C225 C -0.2721(7) -0.0139(4) 0.2383(6) 0.052(3) Uani 1 1 d . . .
H225 H -0.3021 -0.0318 0.2712 0.067 Uiso 1 1 calc R . .
C226 C -0.1738(6) -0.0055(4) 0.2581(5) 0.042(2) Uani 1 1 d . . .
H226 H -0.1391 -0.0183 0.3034 0.055 Uiso 1 1 calc R . .
C311 C 0.0792(6) 0.2756(3) 0.2227(5) 0.033(2) Uani 1 1 d . . .
C312 C 0.1328(8) 0.3107(4) 0.2664(7) 0.066(3) Uani 1 1 d . . .
H312 H 0.1438 0.3096 0.3203 0.085 Uiso 1 1 calc R . .
C313 C 0.1701(10) 0.3480(4) 0.2268(9) 0.086(4) Uani 1 1 d . . .
H313 H 0.2080 0.3707 0.2559 0.111 Uiso 1 1 calc R . .
C314 C 0.1527(8) 0.3519(4) 0.1486(8) 0.058(3) Uani 1 1 d . . .
H314 H 0.1755 0.3776 0.1243 0.076 Uiso 1 1 calc R . .
C315 C 0.1011(7) 0.3173(4) 0.1065(7) 0.059(3) Uani 1 1 d . . .
H315 H 0.0895 0.3191 0.0526 0.077 Uiso 1 1 calc R . .
C316 C 0.0651(6) 0.2790(4) 0.1432(6) 0.047(3) Uani 1 1 d . . .
H316 H 0.0310 0.2554 0.1132 0.061 Uiso 1 1 calc R . .
C321 C -0.0962(6) 0.2414(3) 0.2567(6) 0.036(2) Uani 1 1 d . . .
C322 C -0.1366(8) 0.2587(4) 0.3152(7) 0.065(3) Uani 1 1 d . . .
H322 H -0.1002 0.2641 0.3640 0.085 Uiso 1 1 calc R . .
C323 C -0.2384(9) 0.2687(5) 0.3004(8) 0.081(4) Uani 1 1 d . . .
H323 H -0.2662 0.2797 0.3409 0.105 Uiso 1 1 calc R . .
C324 C -0.2909(9) 0.2627(5) 0.2328(9) 0.073(4) Uani 1 1 d . . .
H324 H -0.3553 0.2695 0.2251 0.094 Uiso 1 1 calc R . .
C325 C -0.2514(7) 0.2466(4) 0.1732(9) 0.068(4) Uani 1 1 d . . .
H325 H -0.2894 0.2425 0.1247 0.089 Uiso 1 1 calc R . .
C326 C -0.1550(7) 0.2358(4) 0.1830(8) 0.061(3) Uani 1 1 d . . .
H326 H -0.1295 0.2251 0.1411 0.080 Uiso 1 1 calc R . .
C411 C 0.1507(6) 0.1630(3) 0.4959(5) 0.035(2) Uani 1 1 d . . .
C412 C 0.1344(7) 0.1391(4) 0.5609(6) 0.049(3) Uani 1 1 d . . .
H412 H 0.0730 0.1301 0.5644 0.063 Uiso 1 1 calc R . .
C413 C 0.2080(10) 0.1282(4) 0.6210(7) 0.069(4) Uani 1 1 d . . .
H413 H 0.1956 0.1116 0.6639 0.089 Uiso 1 1 calc R . .
C414 C 0.2998(10) 0.1415(5) 0.6178(8) 0.076(4) Uani 1 1 d . . .
H414 H 0.3491 0.1335 0.6579 0.099 Uiso 1 1 calc R . .
C415 C 0.3179(8) 0.1674(5) 0.5536(8) 0.076(4) Uani 1 1 d . . .
H415 H 0.3789 0.1779 0.5520 0.099 Uiso 1 1 calc R . .
C416 C 0.2447(7) 0.1771(4) 0.4929(6) 0.052(3) Uani 1 1 d . . .
H416 H 0.2572 0.1930 0.4495 0.067 Uiso 1 1 calc R . .
C421 C -0.0404(6) 0.1924(3) 0.4682(5) 0.035(2) Uani 1 1 d . . .
C422 C -0.1265(6) 0.1714(3) 0.4607(6) 0.039(2) Uani 1 1 d . . .
H422 H -0.1390 0.1441 0.4308 0.050 Uiso 1 1 calc R . .
C423 C -0.1969(7) 0.1903(4) 0.4977(6) 0.057(3) Uani 1 1 d . . .
H423 H -0.2564 0.1763 0.4921 0.074 Uiso 1 1 calc R . .
C424 C -0.1751(8) 0.2306(4) 0.5430(7) 0.058(3) Uani 1 1 d . . .
H424 H -0.2207 0.2432 0.5686 0.076 Uiso 1 1 calc R . .
C425 C -0.0900(8) 0.2520(4) 0.5509(6) 0.058(3) Uani 1 1 d . . .
H425 H -0.0782 0.2793 0.5808 0.076 Uiso 1 1 calc R . .
C426 C -0.0189(7) 0.2333(3) 0.5141(5) 0.043(2) Uani 1 1 d . . .
H426 H 0.0405 0.2474 0.5199 0.056 Uiso 1 1 calc R . .
C901 C 0.5142(9) 0.1039(4) 0.9595(8) 0.077(4) Uani 1 1 d . . .
H901 H 0.5511 0.1245 0.9990 0.100 Uiso 1 1 calc R . .
C902 C 0.9459(12) 0.2653(6) 0.8329(9) 0.256(19) Uani 1 1 d D A .
H902 H 0.9100 0.2949 0.8219 0.333 Uiso 1 1 calc R B 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'
Re Re -1.0185 7.2310 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N1 Re1 Re2 105.3(2) . . ?
N1 Re1 Cl1 141.9(2) . . ?
Re2 Re1 Cl1 112.82(6) . . ?
N1 Re1 P1 84.20(19) . . ?
Re2 Re1 P1 97.38(5) . . ?
Cl1 Re1 P1 89.47(8) . . ?
N1 Re1 P3 93.84(19) . . ?
Re2 Re1 P3 95.60(6) . . ?
Cl1 Re1 P3 84.10(8) . . ?
P1 Re1 P3 166.93(8) . . ?
C20 Re2 N11 167.4(3) . . ?
C20 Re2 Re1 97.8(2) . . ?
N11 Re2 Re1 94.77(18) . . ?
C20 Re2 P2 92.7(2) . . ?
N11 Re2 P2 87.42(19) . . ?
Re1 Re2 P2 93.92(5) . . ?
C20 Re2 P4 86.5(2) . . ?
N11 Re2 P4 91.33(19) . . ?
Re1 Re2 P4 95.23(5) . . ?
P2 Re2 P4 170.83(7) . . ?
C20 Re2 Cl2 84.6(2) . . ?
N11 Re2 Cl2 82.81(19) . . ?
Re1 Re2 Cl2 177.31(5) . . ?
P2 Re2 Cl2 87.15(7) . . ?
P4 Re2 Cl2 83.68(7) . . ?
C902 Cl95 Cl6A 54.9(6) . . ?
C902 Cl6A Cl95 43.0(6) . . ?
C121 P1 C111 101.5(4) . . ?
C121 P1 C1B 107.7(4) . . ?
C111 P1 C1B 106.3(4) . . ?
C121 P1 Re1 124.0(3) . . ?
C111 P1 Re1 111.2(3) . . ?
C1B P1 Re1 105.2(3) . . ?
C221 P2 C211 100.0(4) . . ?
C221 P2 C1B 105.7(4) . . ?
C211 P2 C1B 103.1(4) . . ?
C221 P2 Re2 113.0(3) . . ?
C211 P2 Re2 121.8(3) . . ?
C1B P2 Re2 111.4(3) . . ?
C311 P3 C321 104.2(4) . . ?
C311 P3 C2B 105.5(4) . . ?
C321 P3 C2B 107.5(4) . . ?
C311 P3 Re1 113.6(3) . . ?
C321 P3 Re1 120.5(3) . . ?
C2B P3 Re1 104.6(3) . . ?
C411 P4 C2B 106.0(4) . . ?
C411 P4 C421 100.8(4) . . ?
C2B P4 C421 101.9(4) . . ?
C411 P4 Re2 113.5(3) . . ?
C2B P4 Re2 110.1(3) . . ?
C421 P4 Re2 122.8(3) . . ?
C2 N1 Re1 173.9(7) . . ?
C12 N11 Re2 169.3(7) . . ?
C20 N20 C21 172.6(8) . . ?
N1 C2 C3 176.5(10) . . ?
C2 C3 C6 121.5(9) . . ?
C2 C3 C4 117.9(8) . . ?
C6 C3 C4 120.4(8) . . ?
N5 C4 C3 176.5(11) . . ?
N7 C6 C3 178.7(11) . . ?
N11 C12 C13 173.8(10) . . ?
C12 C13 C14 123.5(9) . . ?
C12 C13 C16 115.8(9) . . ?
C14 C13 C16 120.7(9) . . ?
N15 C14 C13 178.5(12) . . ?
N17 C16 C13 176.8(15) . . ?
P1 C1B P2 111.0(5) . . ?
N20 C20 Re2 172.5(7) . . ?
C26 C21 N20 118.4(8) . . ?
C26 C21 C22 123.3(8) . . ?
N20 C21 C22 118.3(7) . . ?
C23 C22 C21 115.9(8) . . ?
C23 C22 C27 121.6(9) . . ?
C21 C22 C27 122.5(8) . . ?
C22 C23 C24 123.2(9) . . ?
C25 C24 C23 118.3(9) . . ?
C26 C25 C24 122.0(9) . . ?
C25 C26 C21 117.2(9) . . ?
C25 C26 C28 121.8(8) . . ?
C21 C26 C28 121.0(8) . . ?
P3 C2B P4 109.5(4) . . ?
C116 C111 C112 118.6(8) . . ?
C116 C111 P1 122.1(7) . . ?
C112 C111 P1 119.3(7) . . ?
C111 C112 C113 119.8(10) . . ?
C114 C113 C112 120.7(10) . . ?
C113 C114 C115 119.5(10) . . ?
C116 C115 C114 119.7(10) . . ?
C115 C116 C111 121.6(9) . . ?
C126 C121 C122 118.8(8) . . ?
C126 C121 P1 119.2(7) . . ?
C122 C121 P1 121.9(6) . . ?
C121 C122 C123 120.5(9) . . ?
C124 C123 C122 120.5(10) . . ?
C123 C124 C125 119.3(9) . . ?
C124 C125 C126 120.7(9) . . ?
C121 C126 C125 120.2(9) . . ?
C216 C211 C212 118.6(8) . . ?
C216 C211 P2 123.3(7) . . ?
C212 C211 P2 118.1(7) . . ?
C213 C212 C211 121.1(9) . . ?
C212 C213 C214 119.1(10) . . ?
C215 C214 C213 120.5(9) . . ?
C214 C215 C216 119.6(9) . . ?
C211 C216 C215 121.1(9) . . ?
C226 C221 C222 119.3(8) . . ?
C226 C221 P2 118.2(7) . . ?
C222 C221 P2 122.4(7) . . ?
C223 C222 C221 120.5(9) . . ?
C222 C223 C224 120.6(9) . . ?
C225 C224 C223 118.9(9) . . ?
C224 C225 C226 120.8(10) . . ?
C221 C226 C225 119.8(9) . . ?
C316 C311 C312 118.3(9) . . ?
C316 C311 P3 118.8(7) . . ?
C312 C311 P3 122.9(7) . . ?
C311 C312 C313 118.5(11) . . ?
C314 C313 C312 122.8(12) . . ?
C313 C314 C315 118.2(10) . . ?
C314 C315 C316 120.9(10) . . ?
C311 C316 C315 121.3(10) . . ?
C322 C321 C326 117.6(9) . . ?
C322 C321 P3 124.6(8) . . ?
C326 C321 P3 117.8(7) . . ?
C321 C322 C323 119.1(11) . . ?
C324 C323 C322 122.2(11) . . ?
C323 C324 C325 119.6(12) . . ?
C324 C325 C326 121.6(13) . . ?
C325 C326 C321 120.0(11) . . ?
C412 C411 C416 118.3(9) . . ?
C412 C411 P4 119.3(7) . . ?
C416 C411 P4 122.4(8) . . ?
C411 C412 C413 121.0(10) . . ?
C414 C413 C412 120.7(12) . . ?
C413 C414 C415 119.4(11) . . ?
C416 C415 C414 119.6(12) . . ?
C415 C416 C411 120.9(11) . . ?
C422 C421 C426 121.0(8) . . ?
C422 C421 P4 123.6(7) . . ?
C426 C421 P4 115.3(7) . . ?
C421 C422 C423 120.7(10) . . ?
C424 C423 C422 118.0(10) . . ?
C425 C424 C423 122.0(10) . . ?
C424 C425 C426 120.4(10) . . ?
C421 C426 C425 117.9(9) . . ?
Cl93 C901 Cl91 109.3(7) . . ?
Cl93 C901 Cl92 111.0(8) . . ?
Cl91 C901 Cl92 108.8(8) . . ?
Cl95 C902 Cl94 112.4(11) . . ?
Cl95 C902 Cl6B 112.1(10) . . ?
Cl94 C902 Cl6B 103.9(11) . . ?
Cl95 C902 Cl6A 82.2(8) . . ?
Cl94 C902 Cl6A 137.5(12) . . ?
Cl6B C902 Cl6A 36.9(6) . . ?
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 N1 1.988(7) . ?
Re1 Re2 2.2856(5) . ?
Re1 Cl1 2.357(2) . ?
Re1 P1 2.415(2) . ?
Re1 P3 2.430(2) . ?
Re2 C20 2.023(9) . ?
Re2 N11 2.105(8) . ?
Re2 P2 2.483(2) . ?
Re2 P4 2.489(2) . ?
Re2 Cl2 2.501(2) . ?
Cl91 C901 1.729(13) . ?
Cl92 C901 1.751(13) . ?
Cl93 C901 1.711(14) . ?
Cl94 C902 1.699(17) . ?
Cl95 C902 1.663(16) . ?
Cl95 Cl6A 2.417(15) . ?
Cl6A C902 1.995(16) . ?
Cl6B C902 1.802(17) . ?
P1 C121 1.808(9) . ?
P1 C111 1.825(8) . ?
P1 C1B 1.830(8) . ?
P2 C221 1.833(8) . ?
P2 C211 1.843(8) . ?
P2 C1B 1.853(8) . ?
P3 C311 1.808(9) . ?
P3 C321 1.821(9) . ?
P3 C2B 1.822(9) . ?
P4 C411 1.817(9) . ?
P4 C2B 1.838(9) . ?
P4 C421 1.846(9) . ?
N1 C2 1.148(11) . ?
N5 C4 1.120(12) . ?
N7 C6 1.138(12) . ?
N11 C12 1.155(10) . ?
N15 C14 1.132(13) . ?
N17 C16 1.137(16) . ?
N20 C20 1.168(10) . ?
N20 C21 1.402(10) . ?
C2 C3 1.386(13) . ?
C3 C6 1.429(13) . ?
C3 C4 1.433(14) . ?
C12 C13 1.375(13) . ?
C13 C14 1.415(14) . ?
C13 C16 1.430(16) . ?
C21 C26 1.392(12) . ?
C21 C22 1.410(12) . ?
C22 C23 1.377(12) . ?
C22 C27 1.498(12) . ?
C23 C24 1.389(13) . ?
C24 C25 1.385(13) . ?
C25 C26 1.384(12) . ?
C26 C28 1.502(13) . ?
C111 C116 1.384(12) . ?
C111 C112 1.385(13) . ?
C112 C113 1.394(14) . ?
C113 C114 1.360(15) . ?
C114 C115 1.394(15) . ?
C115 C116 1.360(13) . ?
C121 C126 1.379(12) . ?
C121 C122 1.384(12) . ?
C122 C123 1.408(12) . ?
C123 C124 1.360(13) . ?
C124 C125 1.384(14) . ?
C125 C126 1.402(12) . ?
C211 C216 1.352(12) . ?
C211 C212 1.398(12) . ?
C212 C213 1.364(13) . ?
C213 C214 1.399(14) . ?
C214 C215 1.346(13) . ?
C215 C216 1.403(12) . ?
C221 C226 1.372(12) . ?
C221 C222 1.385(12) . ?
C222 C223 1.383(12) . ?
C223 C224 1.389(14) . ?
C224 C225 1.363(14) . ?
C225 C226 1.412(12) . ?
C311 C316 1.374(12) . ?
C311 C312 1.392(13) . ?
C312 C313 1.418(15) . ?
C313 C314 1.353(16) . ?
C314 C315 1.359(15) . ?
C315 C316 1.405(14) . ?
C321 C322 1.358(13) . ?
C321 C326 1.418(14) . ?
C322 C323 1.465(15) . ?
C323 C324 1.295(16) . ?
C324 C325 1.356(17) . ?
C325 C326 1.397(13) . ?
C411 C412 1.381(13) . ?
C411 C416 1.418(13) . ?
C412 C413 1.384(13) . ?
C413 C414 1.382(17) . ?
C414 C415 1.405(19) . ?
C415 C416 1.379(15) . ?
C421 C422 1.356(12) . ?
C421 C426 1.407(13) . ?
C422 C423 1.404(12) . ?
C423 C424 1.388(15) . ?
C424 C425 1.348(14) . ?
C425 C426 1.407(13) . ?
