#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/85/4108576.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_4108576
loop_
_publ_author_name
'Youhei Yamamoto'
'Shuhei Sawa'
'Yusuke Funada'
'Tatsuki Morimoto'
'Magnus Falkenström'
'Hiroshi Miyasaka'
'Sayaka Shishido'
'Tomoji Ozeki'
'Kazuhide Koike'
'Osamu Ishitani'
_publ_section_title
;
 Systematic Synthesis, Isolation, and Photophysical Properties of
 Linear-Shaped Re(I) Oligomers and Polymers with 2-20 Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14659
_journal_page_last               14674
_journal_paper_doi               10.1021/ja8044579
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C91 H64 F19.5 N6.5 O8 P7.25 Re3'
_chemical_formula_weight         2530.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9802(1)
_cell_length_b                   24.9802(1)
_cell_length_c                   30.8551(2)
_cell_measurement_temperature    293(2)
_cell_volume                     19253.90(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            91690
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.978
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             9830
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.877
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         13226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1164P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                10990
_reflns_number_total             13226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8044579_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         5060.24
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C182 H128 F39 N13 O16 P14.50 Re6'
_cod_database_code               4108576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
C001 C 0.30115(19) -0.00034(18) 0.08849(16) 0.0385(9) Uani 1 1 d .
H001 H 0.3319 -0.0010 0.0715 0.046 Uiso 1 1 calc R
C002 C 0.25274(19) -0.01181(18) 0.06945(17) 0.0410(10) Uani 1 1 d .
H002 H 0.2511 -0.0205 0.0402 0.049 Uiso 1 1 calc R
C003 C 0.2077(2) -0.01044(19) 0.09329(18) 0.0448(11) Uani 1 1 d .
H003 H 0.1747 -0.0176 0.0806 0.054 Uiso 1 1 calc R
C004 C 0.2111(2) 0.0018(2) 0.13749(18) 0.0451(11) Uani 1 1 d .
H004 H 0.1804 0.0030 0.1546 0.054 Uiso 1 1 calc R
C005 C 0.26055(19) 0.01214(18) 0.15522(16) 0.0371(10) Uani 1 1 d .
C006 C 0.2693(2) 0.0240(2) 0.20206(17) 0.0438(10) Uani 1 1 d .
C007 C 0.2286(3) 0.0249(3) 0.2322(2) 0.0597(15) Uani 1 1 d .
H007 H 0.1935 0.0185 0.2237 0.072 Uiso 1 1 calc R
C008 C 0.2406(3) 0.0353(3) 0.2750(2) 0.0655(17) Uani 1 1 d .
H008 H 0.2136 0.0369 0.2957 0.079 Uiso 1 1 calc R
C009 C 0.2931(3) 0.0432(2) 0.28655(19) 0.0646(17) Uani 1 1 d .
H009 H 0.3021 0.0491 0.3154 0.077 Uiso 1 1 calc R
C010 C 0.3314(3) 0.0423(2) 0.25580(17) 0.0501(12) Uani 1 1 d .
H010 H 0.3666 0.0490 0.2641 0.060 Uiso 1 1 calc R
C011 C 0.35233(18) 0.16165(17) 0.20301(15) 0.0355(9) Uani 1 1 d .
C012 C 0.29936(19) 0.1626(2) 0.21854(16) 0.0421(10) Uani 1 1 d .
H012 H 0.2722 0.1462 0.2027 0.051 Uiso 1 1 calc R
C013 C 0.2875(2) 0.1881(2) 0.25789(18) 0.0516(13) Uani 1 1 d .
H013 H 0.2527 0.1879 0.2685 0.062 Uiso 1 1 calc R
C014 C 0.3275(3) 0.2134(2) 0.28068(19) 0.0567(14) Uani 1 1 d .
H014 H 0.3198 0.2316 0.3062 0.068 Uiso 1 1 calc R
C015 C 0.3790(3) 0.2112(3) 0.2649(2) 0.0684(18) Uani 1 1 d .
H015 H 0.4062 0.2273 0.2808 0.082 Uiso 1 1 calc R
C016 C 0.3916(2) 0.1870(3) 0.22756(19) 0.0560(14) Uani 1 1 d .
H016 H 0.4269 0.1871 0.2180 0.067 Uiso 1 1 calc R
C017 C 0.42083(18) 0.16564(19) 0.12835(16) 0.0404(10) Uani 1 1 d .
C018 C 0.46925(18) 0.1431(2) 0.11487(17) 0.0435(11) Uani 1 1 d .
H018 H 0.4767 0.1074 0.1208 0.052 Uiso 1 1 calc R
C019 C 0.5062(2) 0.1740(3) 0.09264(19) 0.0533(13) Uani 1 1 d .
H019 H 0.5378 0.1585 0.0827 0.064 Uiso 1 1 calc R
C020 C 0.4964(2) 0.2284(3) 0.0850(2) 0.0663(17) Uani 1 1 d .
H020 H 0.5217 0.2490 0.0706 0.080 Uiso 1 1 calc R
C021 C 0.4491(3) 0.2512(3) 0.0989(3) 0.081(2) Uani 1 1 d .
H021 H 0.4426 0.2873 0.0937 0.097 Uiso 1 1 calc R
C022 C 0.4104(2) 0.2197(2) 0.1212(2) 0.0582(15) Uani 1 1 d .
H022 H 0.3786 0.2350 0.1309 0.070 Uiso 1 1 calc R
C023 C 0.15955(17) 0.13529(18) 0.10780(15) 0.0349(9) Uani 1 1 d .
C024 C 0.12070(19) 0.10345(19) 0.08764(17) 0.0410(10) Uani 1 1 d .
H024 H 0.1209 0.0992 0.0577 0.049 Uiso 1 1 calc R
C025 C 0.0819(2) 0.0782(2) 0.1126(2) 0.0537(14) Uani 1 1 d .
H025 H 0.0558 0.0574 0.0992 0.064 Uiso 1 1 calc R
C026 C 0.0819(2) 0.0838(3) 0.1576(2) 0.0581(15) Uani 1 1 d .
H026 H 0.0562 0.0663 0.1742 0.070 Uiso 1 1 calc R
C027 C 0.1192(2) 0.1145(3) 0.1769(2) 0.0600(15) Uani 1 1 d .
H027 H 0.1188 0.1182 0.2069 0.072 Uiso 1 1 calc R
C028 C 0.1579(2) 0.1405(2) 0.15292(17) 0.0478(12) Uani 1 1 d .
H028 H 0.1831 0.1617 0.1669 0.057 Uiso 1 1 calc R
C029 C 0.20578(19) 0.23805(18) 0.09720(14) 0.0366(9) Uani 1 1 d .
C030 C 0.2502(2) 0.26859(19) 0.10946(17) 0.0432(10) Uani 1 1 d .
H030 H 0.2837 0.2526 0.1114 0.052 Uiso 1 1 calc R
C031 C 0.2443(2) 0.3226(2) 0.1187(2) 0.0542(13) Uani 1 1 d .
H031 H 0.2739 0.3430 0.1265 0.065 Uiso 1 1 calc R
C032 C 0.1939(3) 0.3463(2) 0.1163(2) 0.0631(17) Uani 1 1 d .
H032 H 0.1900 0.3826 0.1222 0.076 Uiso 1 1 calc R
C033 C 0.1494(2) 0.3159(2) 0.10502(18) 0.0526(14) Uani 1 1 d .
H033 H 0.1158 0.3319 0.1043 0.063 Uiso 1 1 calc R
C034 C 0.1546(2) 0.2618(2) 0.09485(16) 0.0440(11) Uani 1 1 d .
H034 H 0.1249 0.2417 0.0867 0.053 Uiso 1 1 calc R
C035 C 0.2186(3) 0.2892(3) 0.0000 0.0376(13) Uani 1 2 d S
H035 H 0.1814 0.2864 0.0000 0.045 Uiso 1 2 calc SR
C036 C 0.2415(3) 0.3393(3) 0.0000 0.0507(18) Uani 1 2 d S
H036 H 0.2200 0.3697 0.0000 0.061 Uiso 1 2 calc SR
C037 C 0.2979(3) 0.3446(3) 0.0000 0.061(2) Uani 1 2 d S
H037 H 0.3143 0.3780 0.0000 0.074 Uiso 1 2 calc SR
C038 C 0.3268(3) 0.2991(3) 0.0000 0.0523(19) Uani 1 2 d S
H038 H 0.3640 0.3010 0.0000 0.063 Uiso 1 2 calc SR
C039 C 0.3021(3) 0.2494(3) 0.0000 0.0382(13) Uani 1 2 d S
C040 C 0.3311(3) 0.1984(3) 0.0000 0.0356(13) Uani 1 2 d S
C041 C 0.3875(3) 0.1950(3) 0.0000 0.0393(14) Uani 1 2 d S
H041 H 0.4079 0.2261 0.0000 0.047 Uiso 1 2 calc SR
C042 C 0.4124(3) 0.1462(3) 0.0000 0.0416(14) Uani 1 2 d S
H042 H 0.4495 0.1435 0.0000 0.050 Uiso 1 2 calc SR
C043 C 0.3799(3) 0.1002(3) 0.0000 0.0425(15) Uani 1 2 d S
H043 H 0.3952 0.0663 0.0000 0.051 Uiso 1 2 calc SR
C044 C 0.3258(3) 0.1058(3) 0.0000 0.0372(13) Uani 1 2 d S
H044 H 0.3048 0.0751 0.0000 0.045 Uiso 1 2 calc SR
C045 C 0.31221(17) 0.13937(17) 0.12199(14) 0.0350(9) Uani 1 1 d .
C046 C 0.26997(17) 0.14889(17) 0.10406(14) 0.0333(8) Uani 1 1 d .
C047 C 0.0000 0.0000 0.3042(6) 0.129(8) Uani 1 4 d S
C048 C 0.0000 0.0000 0.2579(7) 0.093(5) Uiso 1 4 d S
C049 C 0.4440(2) 0.04700(19) 0.19547(17) 0.0439(11) Uani 1 1 d .
C050 C 0.4236(2) 0.0250(2) 0.11001(18) 0.0465(12) Uani 1 1 d .
C051 C 0.3961(2) -0.0470(2) 0.17036(19) 0.0481(13) Uani 1 1 d .
C052 C 0.1949(2) 0.0907(2) 0.0000 0.0319(12) Uani 1 2 d S
C053 C 0.1392(2) 0.1830(2) 0.0000 0.0310(11) Uani 1 2 d S
F001 F 0.1096(3) 0.0770(3) 0.2859(3) 0.163(3) Uiso 1 1 d .
F002 F 0.1592(4) 0.0890(4) 0.3428(3) 0.179(3) Uiso 1 1 d .
F003 F 0.0800(5) 0.1625(5) 0.2873(4) 0.235(5) Uiso 1 1 d .
F004 F 0.1323(5) 0.1672(5) 0.3508(4) 0.248(5) Uiso 1 1 d .
F005 F 0.0698(6) 0.1071(6) 0.3474(4) 0.278(6) Uiso 1 1 d .
F006 F 0.1609(4) 0.1433(4) 0.2838(3) 0.183(3) Uiso 1 1 d .
F007 F 0.34128(18) -0.10678(19) 0.0000 0.0596(12) Uani 1 2 d S
F008 F 0.3747(2) -0.02358(17) 0.0000 0.0540(11) Uani 1 2 d S
F009 F 0.39986(13) -0.08098(13) 0.05211(10) 0.0535(7) Uani 1 1 d .
F010 F 0.45843(19) -0.0569(2) 0.0000 0.0603(12) Uani 1 2 d S
F011 F 0.4254(2) -0.14065(18) 0.0000 0.0640(13) Uani 1 2 d S
F013 F 0.0436(4) 0.0480(3) 0.0000 0.123(3) Uani 1 2 d S
F014 F 0.0000 0.0000 0.0514(3) 0.093(3) Uani 1 4 d S
N001 N 0.32122(17) 0.03232(15) 0.21321(13) 0.0396(8) Uani 1 1 d .
N002 N 0.2476(2) 0.2452(2) 0.0000 0.0330(10) Uani 1 2 d S
N003 N 0.3011(2) 0.1541(2) 0.0000 0.0337(11) Uani 1 2 d S
N004 N 0.30553(14) 0.01174(14) 0.13073(12) 0.0340(7) Uani 1 1 d .
N006 N 0.0000 0.0000 0.2212(4) 0.092(4) Uani 1 4 d S
O001 O 0.40745(18) -0.09085(15) 0.17300(17) 0.0659(12) Uani 1 1 d .
O002 O 0.48061(15) 0.05993(14) 0.21563(13) 0.0517(9) Uani 1 1 d .
O003 O 0.44636(16) 0.02326(18) 0.07779(15) 0.0633(11) Uani 1 1 d .
O004 O 0.18513(19) 0.04514(18) 0.0000 0.0391(10) Uani 1 2 d S
O005 O 0.09463(17) 0.19540(19) 0.0000 0.0380(10) Uani 1 2 d S
P1 P 0.21103(4) 0.16971(4) 0.07729(4) 0.0299(2) Uani 1 1 d .
P2 P 0.36864(4) 0.12561(5) 0.15373(4) 0.0329(2) Uani 1 1 d .
P3 P 0.40058(7) -0.08195(7) 0.0000 0.0402(4) Uani 1 2 d S
P4 P 0.11645(19) 0.12755(19) 0.31440(17) 0.1531(14) Uiso 1 1 d .
P5 P 0.0000 0.0000 0.0000 0.0645(12) Uani 1 8 d S
Re1 Re 0.381268(7) 0.028911(7) 0.162521(6) 0.03547(8) Uani 1 1 d .
Re2 Re 0.213812(9) 0.164667(9) 0.0000 0.02839(8) Uani 1 2 d S
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
N004 C001 C002 122.3(5) . .
C003 C002 C001 119.8(5) . .
C002 C003 C004 119.2(5) . .
C005 C004 C003 118.9(5) . .
N004 C005 C004 121.5(5) . .
N004 C005 C006 114.9(4) . .
C004 C005 C006 123.6(5) . .
N001 C006 C007 122.1(5) . .
N001 C006 C005 114.5(4) . .
C007 C006 C005 123.3(5) . .
C006 C007 C008 119.3(6) . .
C009 C008 C007 118.8(6) . .
C010 C009 C008 119.6(6) . .
C009 C010 N001 123.3(6) . .
C016 C011 C012 118.0(4) . .
C016 C011 P2 121.6(4) . .
C012 C011 P2 120.3(3) . .
C013 C012 C011 120.0(5) . .
C014 C013 C012 119.9(5) . .
C013 C014 C015 118.7(5) . .
C016 C015 C014 122.8(6) . .
C015 C016 C011 120.5(5) . .
C022 C017 C018 120.3(5) . .
C022 C017 P2 117.8(4) . .
C018 C017 P2 121.8(4) . .
C019 C018 C017 120.1(5) . .
C018 C019 C020 120.4(5) . .
C021 C020 C019 119.9(6) . .
C020 C021 C022 120.2(6) . .
C017 C022 C021 119.0(5) . .
C028 C023 C024 118.3(5) . .
C028 C023 P1 119.6(4) . .
C024 C023 P1 122.1(4) . .
C025 C024 C023 119.7(5) . .
C024 C025 C026 120.5(6) . .
C027 C026 C025 119.7(5) . .
C026 C027 C028 121.1(6) . .
C027 C028 C023 120.7(6) . .
C030 C029 C034 120.3(4) . .
C030 C029 P1 123.1(3) . .
C034 C029 P1 116.2(4) . .
C031 C030 C029 120.1(5) . .
C030 C031 C032 119.8(5) . .
C033 C032 C031 120.3(5) . .
C032 C033 C034 120.8(5) . .
C033 C034 C029 118.6(5) . .
N002 C035 C036 122.0(6) . .
C035 C036 C037 119.9(7) . .
C038 C037 C036 117.1(7) . .
C037 C038 C039 121.1(7) . .
N002 C039 C038 120.9(6) . .
N002 C039 C040 115.2(6) . .
C038 C039 C040 123.9(6) . .
N003 C040 C041 120.6(6) . .
N003 C040 C039 116.2(6) . .
C041 C040 C039 123.1(6) . .
C042 C041 C040 120.5(6) . .
C041 C042 C043 117.7(6) . .
C044 C043 C042 119.4(6) . .
N003 C044 C043 123.0(6) . .
C046 C045 P2 173.0(4) . .
C045 C046 P1 174.0(4) . .
N006 C048 C047 180.000(2) . .
O002 C049 Re1 177.0(4) . .
O003 C050 Re1 176.6(5) . .
O001 C051 Re1 175.5(6) . .
O004 C052 Re2 177.8(5) . .
O005 C053 Re2 178.3(5) . .
C006 N001 C010 116.8(5) . .
C006 N001 Re1 118.2(3) . .
C010 N001 Re1 125.0(4) . .
C035 N002 C039 118.9(6) . .
C035 N002 Re2 123.9(4) . .
C039 N002 Re2 117.2(4) . .
C040 N003 C044 118.8(5) . .
C040 N003 Re2 117.2(4) . .
C044 N003 Re2 124.0(4) . .
C001 N004 C005 118.4(4) . .
C001 N004 Re1 123.6(3) . .
C005 N004 Re1 118.0(3) . .
C046 P1 C023 102.1(2) . .
C046 P1 C029 100.3(2) . .
C023 P1 C029 102.6(2) . .
C046 P1 Re2 115.28(15) . .
C023 P1 Re2 120.96(15) . .
C029 P1 Re2 112.88(15) . .
C045 P2 C011 101.0(2) . .
C045 P2 C017 103.2(2) . .
C011 P2 C017 104.4(2) . .
C045 P2 Re1 111.05(15) . .
C011 P2 Re1 115.17(15) . .
C017 P2 Re1 119.79(16) . .
F010 P3 F011 90.5(3) . .
F010 P3 F008 90.5(3) . .
F011 P3 F008 179.0(3) . .
F010 P3 F007 179.3(3) . .
F011 P3 F007 90.2(3) . .
F008 P3 F007 88.8(3) . .
F010 P3 F009 90.25(13) . .
F011 P3 F009 91.04(13) . .
F008 P3 F009 88.95(13) . .
F007 P3 F009 89.74(13) . .
F010 P3 F009 90.26(13) . 10
F011 P3 F009 91.04(13) . 10
F008 P3 F009 88.95(13) . 10
F007 P3 F009 89.73(13) . 10
F009 P3 F009 177.8(3) . 10
F006 P4 F003 87.0(6) . .
F006 P4 F004 95.6(6) . .
F003 P4 F004 100.7(7) . .
F006 P4 F001 86.5(5) . .
F003 P4 F001 95.2(6) . .
F004 P4 F001 164.0(7) . .
F006 P4 F005 176.8(7) . .
F003 P4 F005 95.5(7) . .
F004 P4 F005 86.0(7) . .
F001 P4 F005 91.2(6) . .
F006 P4 F002 90.5(5) . .
F003 P4 F002 177.5(7) . .
F004 P4 F002 79.9(6) . .
F001 P4 F002 84.2(5) . .
F005 P4 F002 87.0(6) . .
F014 P5 F014 180.0 9 .
F014 P5 F013 90.0 9 9
F014 P5 F013 90.0 . 9
F014 P5 F013 90.0 9 .
F014 P5 F013 90.0 . .
F013 P5 F013 179.996(1) 9 .
F014 P5 F013 90.0 9 3
F014 P5 F013 90.0 . 3
F013 P5 F013 90.0 9 3
F013 P5 F013 90.0 . 3
F014 P5 F013 90.0 9 11
F014 P5 F013 90.0 . 11
F013 P5 F013 90.0 9 11
F013 P5 F013 90.0 . 11
F013 P5 F013 179.997(1) 3 11
C049 Re1 C050 90.5(2) . .
C049 Re1 C051 90.42(19) . .
C050 Re1 C051 87.2(2) . .
C049 Re1 N001 100.0(2) . .
C050 Re1 N001 169.32(18) . .
C051 Re1 N001 94.6(2) . .
C049 Re1 N004 174.14(19) . .
C050 Re1 N004 95.04(17) . .
C051 Re1 N004 91.73(17) . .
N001 Re1 N004 74.41(14) . .
C049 Re1 P2 86.10(14) . .
C050 Re1 P2 91.54(16) . .
C051 Re1 P2 176.29(15) . .
N001 Re1 P2 87.26(10) . .
N004 Re1 P2 91.86(10) . .
C052 Re2 C053 89.5(2) . .
C052 Re2 N002 171.6(2) . .
C053 Re2 N002 98.9(2) . .
C052 Re2 N003 97.4(2) . .
C053 Re2 N003 173.1(2) . .
N002 Re2 N003 74.16(19) . .
C052 Re2 P1 92.52(3) . 10
C053 Re2 P1 87.66(3) . 10
N002 Re2 P1 87.86(3) . 10
N003 Re2 P1 92.02(3) . 10
C052 Re2 P1 92.52(3) . .
C053 Re2 P1 87.66(3) . .
N002 Re2 P1 87.86(3) . .
N003 Re2 P1 92.02(3) . .
P1 Re2 P1 173.09(5) 10 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C001 N004 1.342(6) .
C001 C002 1.375(6) .
C002 C003 1.345(7) .
C003 C004 1.400(8) .
C004 C005 1.376(7) .
C005 N004 1.354(6) .
C005 C006 1.491(7) .
C006 N001 1.358(6) .
C006 C007 1.377(8) .
C007 C008 1.380(9) .
C008 C009 1.373(10) .
C009 C010 1.348(9) .
C010 N001 1.362(6) .
C011 C016 1.392(7) .
C011 C012 1.408(6) .
C011 P2 1.814(5) .
C012 C013 1.403(7) .
C013 C014 1.375(8) .
C014 C015 1.378(9) .
C015 C016 1.339(8) .
C017 C022 1.394(7) .
C017 C018 1.397(6) .
C017 P2 1.820(5) .
C018 C019 1.384(7) .
C019 C020 1.401(9) .
C020 C021 1.380(9) .
C021 C022 1.424(8) .
C023 C028 1.399(7) .
C023 C024 1.400(6) .
C023 P1 1.811(5) .
C024 C025 1.389(7) .
C025 C026 1.395(9) .
C026 C027 1.346(9) .
C027 C028 1.380(8) .
C029 C030 1.398(7) .
C029 C034 1.412(6) .
C029 P1 1.819(4) .
C030 C031 1.388(7) .
C031 C032 1.393(9) .
C032 C033 1.389(9) .
C033 C034 1.394(7) .
C035 N002 1.318(8) .
C035 C036 1.377(10) .
C036 C037 1.415(11) .
C037 C038 1.347(10) .
C038 C039 1.385(9) .
C039 N002 1.367(8) .
C039 C040 1.466(9) .
C040 N003 1.338(8) .
C040 C041 1.409(9) .
C041 C042 1.369(9) .
C042 C043 1.405(10) .
C043 C044 1.358(9) .
C044 N003 1.354(8) .
C045 C046 1.215(6) .
C045 P2 1.750(4) .
C046 P1 1.767(4) .
C047 C048 1.43(3) .
C048 N006 1.13(2) .
C049 O002 1.152(6) .
C049 Re1 1.922(5) .
C050 O003 1.146(7) .
C050 Re1 1.937(6) .
C051 O001 1.135(6) .
C051 Re1 1.946(5) .
C052 O004 1.164(7) .
C052 Re2 1.907(6) .
C053 O005 1.157(7) .
C053 Re2 1.918(6) .
F001 P4 1.550(9) .
F002 P4 1.685(10) .
F003 P4 1.514(12) .
F004 P4 1.549(13) .
F005 P4 1.630(14) .
F006 P4 1.510(10) .
F007 P3 1.606(5) .
F008 P3 1.595(5) .
F009 P3 1.608(3) .
F010 P3 1.574(5) .
F011 P3 1.592(5) .
F013 P5 1.620(8) .
F014 P5 1.587(9) .
N001 Re1 2.169(4) .
N002 Re2 2.181(5) .
N003 Re2 2.197(5) .
N004 Re1 2.174(4) .
P1 Re2 2.3890(12) .
P2 Re1 2.4511(12) .
P3 F009 1.608(3) 10
P5 F014 1.587(9) 9
P5 F013 1.620(8) 9
P5 F013 1.620(8) 3
P5 F013 1.620(8) 11
Re2 P1 2.3890(12) 10
