#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120769.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_4120769
loop_
_publ_author_name
'Tatsuki Morimoto'
'Chiaki Nishiura'
'Marina Tanaka'
'Jana Rohacova'
'Yuki Nakagawa'
'Yusuke Funada'
'Kazuhide Koike'
'Youhei Yamamoto'
'Sayaka Shishido'
'Tatsuhiro Kojima'
'Takuro Saeki'
'Tomoji Ozeki'
'Osamu Ishitani'
_publ_section_title
;
 Ring-Shaped Re(I) Multinuclear Complexes with Unique Photofunctional
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13266
_journal_page_last               13269
_journal_paper_doi               10.1021/ja406144h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C240 H216 N12 O12 P12 Re6 6+, (F6 P -)6, 16.504(C2 H3 N)'
_chemical_formula_sum            'C273.01 H265.51 F36 N28.5 O12 P18 Re6'
_chemical_formula_weight         6496.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 131.866(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.2399(5)
_cell_length_b                   30.3656(6)
_cell_length_c                   21.5745(5)
_cell_measurement_reflns_used    29327
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      1.85
_cell_volume                     15241.2(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku UltraX18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43629
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_correction_T_min  0.4308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. R. H. Blessing, Acta Cryst. (1995), A51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             6486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.797
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         20220
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                12501
_reflns_number_total             20220
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja406144h_si_003_4.cif
_cod_data_source_block           R6b
_cod_original_cell_volume        15241.2(5)
_cod_original_formula_sum        'C273.01 H265.51 F36 N28.50 O12 P18 Re6'
_cod_database_code               4120769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Re1 Re 0.307724(13) 0.0000 0.10434(2) 0.03670(9) Uani 1 2 d S
Re2 Re 0.182558(9) 0.213694(8) 0.272244(14) 0.03927(8) Uani 1 1 d .
P1 P 0.31258(6) 0.07967(5) 0.11090(10) 0.0392(3) Uani 1 1 d .
P2 P 0.27383(6) 0.17844(6) 0.34202(10) 0.0441(4) Uani 1 1 d .
P3 P 0.09515(6) 0.25406(5) 0.20513(10) 0.0430(4) Uani 1 1 d .
C1 C 0.2990(3) 0.0000 0.0139(6) 0.054(2) Uani 1 2 d SU
O1 O 0.2970(3) 0.0000 -0.0470(4) 0.0587(17) Uani 1 2 d SU
C2 C 0.2261(4) 0.0000 0.0385(5) 0.044(2) Uani 1 2 d S
O2 O 0.1782(2) 0.0000 0.0018(4) 0.0590(18) Uani 1 2 d S
C3 C 0.1420(2) 0.1587(2) 0.2278(4) 0.0452(14) Uani 1 1 d .
O3 O 0.11750(19) 0.12638(15) 0.1988(3) 0.0565(12) Uani 1 1 d .
C4 C 0.1930(2) 0.2071(2) 0.3687(4) 0.0437(14) Uani 1 1 d .
O4 O 0.2001(2) 0.20500(16) 0.4290(3) 0.0561(12) Uani 1 1 d .
N1 N 0.4007(3) 0.0000 0.1921(4) 0.0381(15) Uani 1 2 d S
N2 N 0.3346(3) 0.0000 0.2270(4) 0.0394(15) Uani 1 2 d S
N3 N 0.1776(2) 0.23124(17) 0.1700(3) 0.0443(12) Uani 1 1 d .
N4 N 0.2270(2) 0.27612(17) 0.3069(3) 0.0445(12) Uani 1 1 d .
C5 C 0.4308(4) 0.0000 0.1688(6) 0.047(2) Uani 1 2 d S
H5 H 0.4112 0.0000 0.1113 0.057 Uiso 1 2 calc SR
C6 C 0.4929(4) 0.0000 0.2298(6) 0.054(2) Uani 1 2 d S
H6 H 0.5143 0.0000 0.2130 0.065 Uiso 1 2 calc SR
C7 C 0.5201(4) 0.0000 0.3120(6) 0.058(3) Uani 1 2 d S
H7 H 0.5609 0.0000 0.3530 0.069 Uiso 1 2 calc SR
C8 C 0.4885(4) 0.0000 0.3363(6) 0.054(2) Uani 1 2 d S
H8 H 0.5073 0.0000 0.3935 0.065 Uiso 1 2 calc SR
C9 C 0.4287(3) 0.0000 0.2748(6) 0.043(2) Uani 1 2 d S
C10 C 0.3922(3) 0.0000 0.2950(6) 0.0427(19) Uani 1 2 d S
C11 C 0.4124(4) 0.0000 0.3733(6) 0.054(2) Uani 1 2 d S
H11 H 0.4526 0.0000 0.4198 0.065 Uiso 1 2 calc SR
C12 C 0.3738(5) 0.0000 0.3850(6) 0.058(2) Uani 1 2 d S
H12 H 0.3884 0.0000 0.4403 0.070 Uiso 1 2 calc SR
C13 C 0.3179(4) 0.0000 0.3229(6) 0.051(2) Uani 1 2 d S
H13 H 0.2920 0.0000 0.3320 0.062 Uiso 1 2 calc SR
C14 C 0.2977(4) 0.0000 0.2402(6) 0.045(2) Uani 1 2 d S
H14 H 0.2575 0.0000 0.1936 0.054 Uiso 1 2 calc SR
C15 C 0.1513(3) 0.2073(2) 0.1011(4) 0.0502(16) Uani 1 1 d .
H15 H 0.1351 0.1799 0.0973 0.060 Uiso 1 1 calc R
C16 C 0.1462(3) 0.2200(3) 0.0349(5) 0.0616(19) Uani 1 1 d .
H16 H 0.1268 0.2019 -0.0132 0.074 Uiso 1 1 calc R
C17 C 0.1705(4) 0.2600(3) 0.0410(5) 0.075(2) Uani 1 1 d .
H17 H 0.1681 0.2703 -0.0028 0.090 Uiso 1 1 calc R
C18 C 0.1977(3) 0.2840(3) 0.1116(5) 0.070(2) Uani 1 1 d .
H18 H 0.2145 0.3114 0.1168 0.084 Uiso 1 1 calc R
C19 C 0.2017(3) 0.2699(2) 0.1753(4) 0.0516(16) Uani 1 1 d .
C20 C 0.2309(3) 0.2946(2) 0.2534(4) 0.0550(17) Uani 1 1 d .
C21 C 0.2619(4) 0.3328(3) 0.2729(6) 0.082(3) Uani 1 1 d .
H21 H 0.2666 0.3440 0.2367 0.099 Uiso 1 1 calc R
C22 C 0.2861(4) 0.3543(3) 0.3471(6) 0.088(3) Uani 1 1 d .
H22 H 0.3063 0.3812 0.3609 0.106 Uiso 1 1 calc R
C23 C 0.2805(3) 0.3365(2) 0.4008(5) 0.0610(19) Uani 1 1 d .
H23 H 0.2963 0.3510 0.4512 0.073 Uiso 1 1 calc R
C24 C 0.2520(2) 0.2979(2) 0.3791(4) 0.0482(15) Uani 1 1 d .
H24 H 0.2494 0.2852 0.4167 0.058 Uiso 1 1 calc R
C25 C 0.3809(2) 0.09973(19) 0.1444(4) 0.0429(14) Uani 1 1 d .
C26 C 0.4287(2) 0.1073(2) 0.2292(4) 0.0497(16) Uani 1 1 d .
H26 H 0.4250 0.1048 0.2694 0.060 Uiso 1 1 calc R
C27 C 0.4811(3) 0.1183(2) 0.2536(5) 0.067(2) Uani 1 1 d .
H27 H 0.5134 0.1234 0.3108 0.080 Uiso 1 1 calc R
C28 C 0.4867(3) 0.1218(2) 0.1974(5) 0.064(2) Uani 1 1 d .
H28 H 0.5230 0.1289 0.2150 0.077 Uiso 1 1 calc R
C29 C 0.4397(3) 0.1151(2) 0.1137(5) 0.065(2) Uani 1 1 d .
H29 H 0.4440 0.1182 0.0743 0.078 Uiso 1 1 calc R
C30 C 0.3861(3) 0.1037(2) 0.0862(4) 0.0507(16) Uani 1 1 d .
H30 H 0.3541 0.0989 0.0288 0.061 Uiso 1 1 calc R
C31 C 0.2600(2) 0.1120(2) 0.0157(4) 0.0412(13) Uani 1 1 d .
C32 C 0.2612(3) 0.1573(2) 0.0185(4) 0.0487(15) Uani 1 1 d .
H32 H 0.2888 0.1716 0.0707 0.058 Uiso 1 1 calc R
C33 C 0.2242(3) 0.1820(2) -0.0505(4) 0.0556(17) Uani 1 1 d .
H33 H 0.2251 0.2132 -0.0466 0.067 Uiso 1 1 calc R
C34 C 0.1845(3) 0.1612(2) -0.1282(5) 0.0589(19) Uani 1 1 d .
H34 H 0.1595 0.1783 -0.1775 0.071 Uiso 1 1 calc R
C35 C 0.1819(3) 0.1165(2) -0.1326(5) 0.0623(19) Uani 1 1 d .
H35 H 0.1539 0.1022 -0.1846 0.075 Uiso 1 1 calc R
C36 C 0.2207(3) 0.0916(2) -0.0597(4) 0.0572(18) Uani 1 1 d .
H36 H 0.2197 0.0603 -0.0627 0.069 Uiso 1 1 calc R
C37 C 0.3344(3) 0.2158(2) 0.4147(4) 0.0523(17) Uani 1 1 d .
C38 C 0.3578(3) 0.2413(3) 0.3917(5) 0.0603(19) Uani 1 1 d .
H38 H 0.3452 0.2372 0.3381 0.072 Uiso 1 1 calc R
C39 C 0.3995(3) 0.2731(3) 0.4441(5) 0.068(2) Uani 1 1 d .
H39 H 0.4141 0.2912 0.4259 0.082 Uiso 1 1 calc R
C40 C 0.4193(3) 0.2778(3) 0.5236(5) 0.072(2) Uani 1 1 d .
H40 H 0.4482 0.2989 0.5608 0.086 Uiso 1 1 calc R
C41 C 0.3966(3) 0.2515(3) 0.5491(5) 0.072(2) Uani 1 1 d .
H41 H 0.4110 0.2544 0.6040 0.087 Uiso 1 1 calc R
C42 C 0.3534(3) 0.2214(2) 0.4950(4) 0.0614(19) Uani 1 1 d .
H42 H 0.3367 0.2048 0.5115 0.074 Uiso 1 1 calc R
C43 C 0.2926(3) 0.1306(2) 0.4072(4) 0.0464(15) Uani 1 1 d .
C44 C 0.3484(3) 0.1135(2) 0.4557(4) 0.0610(19) Uani 1 1 d .
H44 H 0.3753 0.1270 0.4547 0.073 Uiso 1 1 calc R
C45 C 0.3635(4) 0.0779(3) 0.5035(5) 0.077(3) Uani 1 1 d .
H45 H 0.4010 0.0660 0.5348 0.093 Uiso 1 1 calc R
C46 C 0.3257(4) 0.0582(3) 0.5083(5) 0.079(3) Uani 1 1 d .
H46 H 0.3379 0.0342 0.5452 0.095 Uiso 1 1 calc R
C47 C 0.2699(4) 0.0739(2) 0.4585(5) 0.069(2) Uani 1 1 d .
H47 H 0.2427 0.0599 0.4585 0.083 Uiso 1 1 calc R
C48 C 0.2544(3) 0.1103(2) 0.4087(4) 0.0594(18) Uani 1 1 d .
H48 H 0.2163 0.1214 0.3749 0.071 Uiso 1 1 calc R
C49 C 0.0451(2) 0.2354(2) 0.2168(4) 0.0485(15) Uani 1 1 d .
C50 C 0.0507(3) 0.1943(2) 0.2511(4) 0.0534(16) Uani 1 1 d .
H50 H 0.0821 0.1757 0.2714 0.064 Uiso 1 1 calc R
C51 C 0.0100(3) 0.1809(3) 0.2553(5) 0.066(2) Uani 1 1 d .
H51 H 0.0137 0.1530 0.2785 0.079 Uiso 1 1 calc R
C52 C -0.0351(3) 0.2077(3) 0.2263(5) 0.070(2) Uani 1 1 d .
H52 H -0.0620 0.1986 0.2310 0.084 Uiso 1 1 calc R
C53 C -0.0424(3) 0.2487(3) 0.1895(5) 0.076(3) Uani 1 1 d .
H53 H -0.0745 0.2668 0.1679 0.091 Uiso 1 1 calc R
C54 C -0.0024(3) 0.2622(3) 0.1852(4) 0.0617(19) Uani 1 1 d .
H54 H -0.0069 0.2898 0.1608 0.074 Uiso 1 1 calc R
C55 C 0.1103(2) 0.3103(2) 0.2450(4) 0.0475(15) Uani 1 1 d .
C56 C 0.1142(3) 0.3443(2) 0.2068(5) 0.0595(18) Uani 1 1 d .
H56 H 0.1050 0.3396 0.1555 0.071 Uiso 1 1 calc R
C57 C 0.1321(3) 0.3858(3) 0.2447(5) 0.068(2) Uani 1 1 d .
H57 H 0.1341 0.4097 0.2183 0.082 Uiso 1 1 calc R
C58 C 0.1468(3) 0.3925(3) 0.3209(5) 0.064(2) Uani 1 1 d .
H58 H 0.1591 0.4207 0.3466 0.077 Uiso 1 1 calc R
C59 C 0.1435(3) 0.3582(2) 0.3582(4) 0.0582(18) Uani 1 1 d .
H59 H 0.1536 0.3624 0.4102 0.070 Uiso 1 1 calc R
C60 C 0.1258(3) 0.3176(2) 0.3210(4) 0.0513(16) Uani 1 1 d .
H60 H 0.1240 0.2940 0.3480 0.062 Uiso 1 1 calc R
C61 C 0.3105(2) 0.1054(2) 0.1865(4) 0.0446(14) Uani 1 1 d .
H61A H 0.3362 0.0889 0.2395 0.054 Uiso 1 1 calc R
H61B H 0.3253 0.1359 0.1977 0.054 Uiso 1 1 calc R
C62 C 0.2501(3) 0.1066(2) 0.1561(4) 0.0485(15) Uani 1 1 d .
H62A H 0.2269 0.1292 0.1119 0.058 Uiso 1 1 calc R
H62B H 0.2313 0.0777 0.1315 0.058 Uiso 1 1 calc R
C63 C 0.2512(3) 0.1169(2) 0.2256(4) 0.0480(15) Uani 1 1 d .
H63A H 0.2678 0.0915 0.2642 0.058 Uiso 1 1 calc R
H63B H 0.2112 0.1209 0.2018 0.058 Uiso 1 1 calc R
C64 C 0.2868(2) 0.1592(2) 0.2756(4) 0.0471(15) Uani 1 1 d .
H64A H 0.2765 0.1829 0.2361 0.057 Uiso 1 1 calc R
H64B H 0.3283 0.1528 0.3105 0.057 Uiso 1 1 calc R
C65 C 0.0475(2) 0.2606(2) 0.0906(4) 0.0481(15) Uani 1 1 d .
H65A H 0.0201 0.2850 0.0718 0.058 Uiso 1 1 calc R
H65B H 0.0710 0.2685 0.0767 0.058 Uiso 1 1 calc R
C66 C 0.0139(2) 0.2184(2) 0.0444(4) 0.0459(15) Uani 1 1 d .
H66A H 0.0403 0.1929 0.0727 0.055 Uiso 1 1 calc R
H66B H -0.0161 0.2145 0.0475 0.055 Uiso 1 1 calc R
P4 P 0.5000 0.10823(9) 0.5000 0.0620(7) Uani 1 2 d S
F1 F 0.43871(19) 0.10796(17) 0.4075(3) 0.0847(14) Uani 1 1 d .
F2 F 0.4772(2) 0.14460(17) 0.5244(4) 0.118(2) Uani 1 1 d .
F3 F 0.47741(19) 0.07107(16) 0.5243(3) 0.0821(14) Uani 1 1 d .
P5 P 0.23577(16) 0.0000 0.5993(2) 0.0904(11) Uani 1 2 d SU
F4 F 0.2335(4) 0.0512(2) 0.5944(8) 0.219(4) Uani 1 1 d U
F5 F 0.1819(4) 0.0000 0.5937(7) 0.156(4) Uani 1 2 d SU
F6 F 0.1930(4) 0.0000 0.5033(5) 0.142(3) Uani 1 2 d SU
F7 F 0.2889(3) 0.0000 0.6045(6) 0.104(2) Uani 1 2 d SU
F8 F 0.2791(5) 0.0000 0.6923(7) 0.297(8) Uani 1 2 d SU
P6 P 0.4501(2) 0.38026(17) 0.3898(3) 0.0836(13) Uani 0.50 1 d PU
F9 F 0.4311(9) 0.3425(5) 0.3429(9) 0.189(7) Uani 0.50 1 d PU
F10 F 0.4781(8) 0.4245(5) 0.4389(10) 0.166(5) Uani 0.50 1 d PU
F11 F 0.4492(9) 0.4015(8) 0.3285(10) 0.232(9) Uani 0.50 1 d PU
F12 F 0.3930(7) 0.3955(10) 0.3494(14) 0.262(9) Uani 0.50 1 d PU
F13 F 0.5202(9) 0.3785(12) 0.431(2) 0.362(14) Uani 0.50 1 d PU
F14 F 0.4650(13) 0.3563(7) 0.4575(9) 0.299(13) Uani 0.50 1 d PU
N5 N 0.0342(7) 0.0000 0.1540(11) 0.164(11) Uani 0.79(2) 2 d SPDU
C67 C 0.0800(7) 0.0000 0.2185(10) 0.123(9) Uani 0.79(2) 2 d SPDU
C68 C 0.1403(7) 0.0000 0.2971(10) 0.182(15) Uani 0.79(2) 2 d SPDU
N6 N 0.3464(3) 0.2274(2) 0.2005(4) 0.0671(17) Uani 1 1 d DU
C69 C 0.3907(3) 0.2229(2) 0.2634(4) 0.0550(17) Uani 1 1 d DU
C70 C 0.4483(3) 0.2183(3) 0.3456(5) 0.087(3) Uani 1 1 d DU
N7 N 0.4138(7) 0.3782(4) 0.0260(7) 0.261(11) Uani 1 1 d DU
C71 C 0.4206(6) 0.3983(5) 0.0772(9) 0.175(7) Uani 1 1 d DU
C72 C 0.4350(5) 0.4280(4) 0.1438(7) 0.130(4) Uani 1 1 d DU
N8 N 0.129(2) 0.0934(14) 0.353(2) 0.73(4) Uani 1 1 d DU
C73 C 0.1130(7) 0.0931(6) 0.3873(15) 0.315(18) Uani 1 1 d DU
C74 C 0.0879(10) 0.0759(12) 0.4219(19) 0.42(2) Uani 1 1 d DU
N9 N 0.1608(8) 0.4026(6) 0.1060(9) 0.164(8) Uani 0.730(13) 1 d PDU
C75 C 0.2069(8) 0.4159(6) 0.1541(11) 0.149(9) Uani 0.730(13) 1 d PDU
C76 C 0.2609(10) 0.4412(6) 0.2148(12) 0.165(9) Uani 0.730(13) 1 d PDU
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'
F F 0.0171 0.0103 '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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Re1 C2 91.9(4) . .
C1 Re1 N1 95.4(3) . .
C2 Re1 N1 172.7(3) . .
C1 Re1 N2 169.9(3) . .
C2 Re1 N2 98.2(3) . .
N1 Re1 N2 74.5(3) . .
C1 Re1 P1 91.26(4) . 6
C2 Re1 P1 92.50(3) . 6
N1 Re1 P1 87.35(3) . 6
N2 Re1 P1 88.32(4) . 6
C1 Re1 P1 91.26(4) . .
C2 Re1 P1 92.51(3) . .
N1 Re1 P1 87.35(3) . .
N2 Re1 P1 88.32(4) . .
P1 Re1 P1 174.32(7) 6 .
C4 Re2 C3 91.7(3) . .
C4 Re2 N4 96.5(2) . .
C3 Re2 N4 171.8(2) . .
C4 Re2 N3 170.9(2) . .
C3 Re2 N3 97.4(2) . .
N4 Re2 N3 74.4(2) . .
C4 Re2 P3 90.56(18) . .
C3 Re2 P3 92.16(18) . .
N4 Re2 P3 88.30(13) . .
N3 Re2 P3 88.92(13) . .
C4 Re2 P2 90.09(18) . .
C3 Re2 P2 92.06(18) . .
N4 Re2 P2 87.40(13) . .
N3 Re2 P2 89.76(13) . .
P3 Re2 P2 175.70(6) . .
C31 P1 C25 101.4(3) . .
C31 P1 C61 103.2(3) . .
C25 P1 C61 103.2(3) . .
C31 P1 Re1 119.6(2) . .
C25 P1 Re1 111.36(19) . .
C61 P1 Re1 115.9(2) . .
C43 P2 C64 103.0(3) . .
C43 P2 C37 102.5(3) . .
C64 P2 C37 103.1(3) . .
C43 P2 Re2 118.2(2) . .
C64 P2 Re2 116.2(2) . .
C37 P2 Re2 112.0(2) . .
C55 P3 C49 101.6(3) . .
C55 P3 C65 104.6(3) . .
C49 P3 C65 102.5(3) . .
C55 P3 Re2 111.07(19) . .
C49 P3 Re2 119.3(2) . .
C65 P3 Re2 115.8(2) . .
O1 C1 Re1 175.5(7) . .
O2 C2 Re1 177.9(8) . .
O3 C3 Re2 177.5(6) . .
O4 C4 Re2 176.9(6) . .
C5 N1 C9 119.7(7) . .
C5 N1 Re1 123.0(6) . .
C9 N1 Re1 117.3(5) . .
C14 N2 C10 117.9(7) . .
C14 N2 Re1 124.2(6) . .
C10 N2 Re1 117.9(6) . .
C15 N3 C19 117.3(6) . .
C15 N3 Re2 124.8(4) . .
C19 N3 Re2 117.9(4) . .
C24 N4 C20 117.6(6) . .
C24 N4 Re2 124.6(4) . .
C20 N4 Re2 117.9(4) . .
N1 C5 C6 120.9(9) . .
N1 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 118.6(9) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C8 120.4(8) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 118.6(9) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N1 C9 C8 121.8(8) . .
N1 C9 C10 116.2(7) . .
C8 C9 C10 122.1(9) . .
C11 C10 N2 121.5(8) . .
C11 C10 C9 124.4(8) . .
N2 C10 C9 114.1(8) . .
C10 C11 C12 119.4(9) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 122.7(10) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C12 C13 C14 116.6(9) . .
C12 C13 H13 121.7 . .
C14 C13 H13 121.7 . .
N2 C14 C13 121.8(8) . .
N2 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
N3 C15 C16 124.0(7) . .
N3 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C15 C16 C17 117.7(7) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
C18 C17 C16 118.0(8) . .
C18 C17 H17 121.0 . .
C16 C17 H17 121.0 . .
C17 C18 C19 121.9(8) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
N3 C19 C18 121.0(6) . .
N3 C19 C20 114.8(6) . .
C18 C19 C20 124.2(7) . .
N4 C20 C21 121.9(7) . .
N4 C20 C19 115.0(6) . .
C21 C20 C19 123.1(7) . .
C20 C21 C22 118.3(8) . .
C20 C21 H21 120.8 . .
C22 C21 H21 120.8 . .
C23 C22 C21 120.0(7) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 117.9(7) . .
C24 C23 H23 121.0 . .
C22 C23 H23 121.0 . .
C23 C24 N4 124.1(7) . .
C23 C24 H24 118.0 . .
N4 C24 H24 118.0 . .
C30 C25 C26 120.3(6) . .
C30 C25 P1 118.9(5) . .
C26 C25 P1 120.6(5) . .
C27 C26 C25 119.4(7) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C28 C27 C26 120.7(7) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 120.2(7) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 121.1(7) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C25 C30 C29 118.2(7) . .
C25 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C36 C31 C32 118.9(6) . .
C36 C31 P1 120.6(5) . .
C32 C31 P1 120.5(5) . .
C33 C32 C31 121.9(6) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C32 C33 C34 119.5(7) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 119.7(7) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 119.6(7) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C31 C36 C35 120.4(6) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C38 C37 C42 119.1(6) . .
C38 C37 P2 122.4(6) . .
C42 C37 P2 118.1(6) . .
C37 C38 C39 122.4(7) . .
C37 C38 H38 118.8 . .
C39 C38 H38 118.8 . .
C40 C39 C38 118.5(8) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C39 C40 C41 120.1(7) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 120.7(8) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C37 119.1(8) . .
C41 C42 H42 120.4 . .
C37 C42 H42 120.4 . .
C48 C43 C44 119.1(7) . .
C48 C43 P2 122.9(5) . .
C44 C43 P2 118.0(6) . .
C45 C44 C43 119.8(8) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 121.5(8) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C47 C46 C45 119.1(8) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C48 C47 C46 119.0(9) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C43 C48 C47 121.4(7) . .
C43 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
C50 C49 C54 119.3(6) . .
C50 C49 P3 122.1(5) . .
C54 C49 P3 118.4(6) . .
C51 C50 C49 119.9(7) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C52 C51 C50 120.2(8) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 120.8(7) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C54 C53 C52 119.3(8) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C53 C54 C49 120.5(8) . .
C53 C54 H54 119.8 . .
C49 C54 H54 119.8 . .
C56 C55 C60 119.3(6) . .
C56 C55 P3 121.2(6) . .
C60 C55 P3 118.9(5) . .
C55 C56 C57 119.0(7) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C58 C57 C56 120.6(8) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C59 C58 C57 119.4(7) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C60 120.1(7) . .
C58 C59 H59 119.9 . .
C60 C59 H59 119.9 . .
C59 C60 C55 121.6(7) . .
C59 C60 H60 119.2 . .
C55 C60 H60 119.2 . .
C62 C61 P1 113.0(4) . .
C62 C61 H61A 109.0 . .
P1 C61 H61A 109.0 . .
C62 C61 H61B 109.0 . .
P1 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C63 C62 C61 112.0(5) . .
C63 C62 H62A 109.2 . .
C61 C62 H62A 109.2 . .
C63 C62 H62B 109.2 . .
C61 C62 H62B 109.2 . .
H62A C62 H62B 107.9 . .
C62 C63 C64 112.9(6) . .
C62 C63 H63A 109.0 . .
C64 C63 H63A 109.0 . .
C62 C63 H63B 109.0 . .
C64 C63 H63B 109.0 . .
H63A C63 H63B 107.8 . .
C63 C64 P2 112.0(4) . .
C63 C64 H64A 109.2 . .
P2 C64 H64A 109.2 . .
C63 C64 H64B 109.2 . .
P2 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
C66 C65 P3 111.6(4) . .
C66 C65 H65A 109.3 . .
P3 C65 H65A 109.3 . .
C66 C65 H65B 109.3 . .
P3 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
C66 C66 C65 113.3(4) 2 .
C66 C66 H66A 108.9 2 .
C65 C66 H66A 108.9 . .
C66 C66 H66B 108.9 2 .
C65 C66 H66B 108.9 . .
H66A C66 H66B 107.7 . .
F2 P4 F2 91.5(5) . 2_656
F2 P4 F3 89.3(3) . .
F2 P4 F3 179.2(3) 2_656 .
F2 P4 F3 179.2(3) . 2_656
F2 P4 F3 89.3(3) 2_656 2_656
F3 P4 F3 89.9(4) . 2_656
F2 P4 F1 91.1(3) . 2_656
F2 P4 F1 89.4(3) 2_656 2_656
F3 P4 F1 90.6(3) . 2_656
F3 P4 F1 89.0(2) 2_656 2_656
F2 P4 F1 89.4(3) . .
F2 P4 F1 91.1(3) 2_656 .
F3 P4 F1 89.0(3) . .
F3 P4 F1 90.6(3) 2_656 .
F1 P4 F1 179.4(4) 2_656 .
F8 P5 F6 177.8(7) . .
F8 P5 F4 92.8(5) . .
F6 P5 F4 87.2(5) . .
F8 P5 F4 92.8(5) . 6
F6 P5 F4 87.2(5) . 6
F4 P5 F4 174.3(10) . 6
F8 P5 F7 86.5(6) . .
F6 P5 F7 91.3(6) . .
F4 P5 F7 90.2(3) . .
F4 P5 F7 90.2(3) 6 .
F8 P5 F5 93.7(7) . .
F6 P5 F5 88.5(6) . .
F4 P5 F5 89.8(3) . .
F4 P5 F5 89.8(3) 6 .
F7 P5 F5 179.8(6) . .
F9 P6 F14 90.8(11) . .
F9 P6 F12 94.0(14) . .
F14 P6 F12 102.2(19) . .
F9 P6 F11 88.0(11) . .
F14 P6 F11 165.4(19) . .
F12 P6 F11 92.4(15) . .
F9 P6 F10 170.1(13) . .
F14 P6 F10 95.2(10) . .
F12 P6 F10 92.4(13) . .
F11 P6 F10 84.2(10) . .
F9 P6 F13 97.4(14) . .
F14 P6 F13 91.4(18) . .
F12 P6 F13 162.1(18) . .
F11 P6 F13 74.4(16) . .
F10 P6 F13 74.6(12) . .
P6 F14 F14 115(3) . 2_656
N5 C67 C68 175(3) . .
N6 C69 C70 178.5(9) . .
N7 C71 C72 172.0(18) . .
N8 C73 C74 159(3) . .
N9 C75 C76 169(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 1.781(12) .
Re1 C2 1.919(8) .
Re1 N1 2.164(6) .
Re1 N2 2.178(7) .
Re1 P1 2.4221(15) 6
Re1 P1 2.4222(15) .
Re2 C4 1.890(7) .
Re2 C3 1.922(6) .
Re2 N4 2.167(5) .
Re2 N3 2.173(5) .
Re2 P3 2.4037(15) .
Re2 P2 2.4109(15) .
P1 C31 1.838(6) .
P1 C25 1.842(6) .
P1 C61 1.849(6) .
P2 C43 1.825(7) .
P2 C64 1.826(6) .
P2 C37 1.835(6) .
P3 C55 1.827(6) .
P3 C49 1.832(6) .
P3 C65 1.858(6) .
C1 O1 1.274(13) .
C2 O2 1.135(10) .
C3 O3 1.140(7) .
C4 O4 1.167(8) .
N1 C5 1.330(11) .
N1 C9 1.366(11) .
N2 C14 1.359(11) .
N2 C10 1.367(10) .
N3 C15 1.336(8) .
N3 C19 1.358(8) .
N4 C24 1.360(8) .
N4 C20 1.361(9) .
C5 C6 1.445(12) .
C5 H5 0.9500 .
C6 C7 1.361(13) .
C6 H6 0.9500 .
C7 C8 1.394(14) .
C7 H7 0.9500 .
C8 C9 1.393(11) .
C8 H8 0.9500 .
C9 C10 1.467(12) .
C10 C11 1.352(13) .
C11 C12 1.387(14) .
C11 H11 0.9500 .
C12 C13 1.312(13) .
C12 H12 0.9500 .
C13 C14 1.443(13) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.382(10) .
C15 H15 0.9500 .
C16 C17 1.392(11) .
C16 H16 0.9500 .
C17 C18 1.358(11) .
C17 H17 0.9500 .
C18 C19 1.362(10) .
C18 H18 0.9500 .
C19 C20 1.478(10) .
C20 C21 1.383(10) .
C21 C22 1.396(12) .
C21 H21 0.9500 .
C22 C23 1.390(11) .
C22 H22 0.9500 .
C23 C24 1.352(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.375(9) .
C25 C26 1.408(9) .
C26 C27 1.385(9) .
C26 H26 0.9500 .
C27 C28 1.341(11) .
C27 H27 0.9500 .
C28 C29 1.386(10) .
C28 H28 0.9500 .
C29 C30 1.395(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.370(9) .
C31 C32 1.374(8) .
C32 C33 1.349(9) .
C32 H32 0.9500 .
C33 C34 1.403(10) .
C33 H33 0.9500 .
C34 C35 1.361(10) .
C34 H34 0.9500 .
C35 C36 1.404(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.366(10) .
C37 C42 1.417(10) .
C38 C39 1.394(9) .
C38 H38 0.9500 .
C39 C40 1.390(11) .
C39 H39 0.9500 .
C40 C41 1.400(12) .
C40 H40 0.9500 .
C41 C42 1.385(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.363(10) .
C43 C44 1.403(9) .
C44 C45 1.342(11) .
C44 H44 0.9500 .
C45 C46 1.390(13) .
C45 H45 0.9500 .
C46 C47 1.386(11) .
C46 H46 0.9500 .
C47 C48 1.385(10) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.400(10) .
C49 C54 1.407(9) .
C50 C51 1.394(9) .
C50 H50 0.9500 .
C51 C52 1.365(11) .
C51 H51 0.9500 .
C52 C53 1.411(12) .
C52 H52 0.9500 .
C53 C54 1.375(10) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.376(10) .
C55 C60 1.384(9) .
C56 C57 1.402(10) .
C56 H56 0.9500 .
C57 C58 1.393(11) .
C57 H57 0.9500 .
C58 C59 1.362(10) .
C58 H58 0.9500 .
C59 C60 1.369(9) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.529(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.510(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.567(8) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.531(8) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C66 1.484(12) 2
C66 H66A 0.9900 .
C66 H66B 0.9900 .
P4 F2 1.582(5) .
P4 F2 1.582(5) 2_656
P4 F3 1.593(5) .
P4 F3 1.593(5) 2_656
P4 F1 1.596(4) 2_656
P4 F1 1.596(4) .
P5 F8 1.495(12) .
P5 F6 1.543(9) .
P5 F4 1.556(8) .
P5 F4 1.556(8) 6
P5 F7 1.586(8) .
P5 F5 1.605(9) .
P6 F9 1.375(14) .
P6 F14 1.405(15) .
P6 F12 1.442(17) .
P6 F11 1.454(15) .
P6 F10 1.566(14) .
P6 F13 1.73(2) .
F14 F14 1.67(5) 2_656
N5 C67 1.151(8) .
C67 C68 1.470(8) .
N6 C69 1.126(6) .
C69 C70 1.463(7) .
N7 C71 1.152(8) .
C71 C72 1.490(8) .
N8 C73 1.141(9) .
C73 C74 1.492(9) .
N9 C75 1.148(8) .
C75 C76 1.484(8) .
