#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317117.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_4317117
loop_
_publ_author_name
'Dibyendu Bhattacharya'
'Malaichamy Sathiyendiran'
'Jing-Yun Wu'
'Che-Hao Chang'
'Sung-Chou Huang'
'Yu-Ling Zeng'
'Ching-Yao Lin'
'P. Thanasekaran'
'Bo-Chao Lin'
'Chao-Ping Hsu'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
'Kuang-Lieh Lu'
_publ_section_title
;
 Quinonoid-Bridged Chair-Shaped Dirhenium(I) Metallacycles: Synthesis,
 Characterization, and Spectroelectrochemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10264
_journal_page_last               10272
_journal_paper_doi               10.1021/ic9018794
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C61 H44 N4 O10 Re2'
_chemical_formula_weight         1365.40
_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                96.2148(11)
_cell_angle_beta                 111.0004(9)
_cell_angle_gamma                108.1030(9)
_cell_formula_units_Z            2
_cell_length_a                   13.4838(2)
_cell_length_b                   13.8023(2)
_cell_length_c                   16.2869(3)
_cell_measurement_reflns_used    total
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     2606.03(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35964
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0357
_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)+(0.0516P)²+1.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9786
_reflns_number_total             11953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018794_si_002_1.cif
_cod_data_source_block           ic12756
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2606.03(7)
_cod_database_code               4317117
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
Re1 Re 1.021141(13) 0.158399(12) 0.327049(11) 0.02544(6) Uani 1 1 d . . .
Re2 Re 0.681287(15) 0.595890(13) 0.305752(12) 0.03077(6) Uani 1 1 d . . .
O1 O 1.0836(3) 0.0323(3) 0.2001(2) 0.0414(8) Uani 1 1 d . . .
O2 O 1.1275(3) 0.0550(3) 0.4739(2) 0.0444(8) Uani 1 1 d . . .
O3 O 1.2518(3) 0.3435(3) 0.3889(3) 0.0443(8) Uani 1 1 d . . .
O4 O 0.8745(3) 0.8033(3) 0.3320(3) 0.0609(11) Uani 1 1 d . . .
O5 O 0.6159(4) 0.7152(3) 0.4341(2) 0.0494(9) Uani 1 1 d . . .
O6 O 0.5232(3) 0.6689(3) 0.1617(2) 0.0446(8) Uani 1 1 d . . .
O7 O 0.9641(3) 0.2349(2) 0.40780(19) 0.0282(6) Uani 1 1 d . . .
O8 O 0.9376(2) 0.2306(2) 0.23323(19) 0.0265(6) Uani 1 1 d . . .
O9 O 0.7208(3) 0.5061(2) 0.2184(2) 0.0318(7) Uani 1 1 d . . .
O10 O 0.7766(3) 0.5322(2) 0.4005(2) 0.0326(7) Uani 1 1 d . . .
N1 N 0.8476(3) 0.0418(3) 0.2777(2) 0.0285(8) Uani 1 1 d . . .
N2 N 0.6838(3) -0.0593(3) 0.2784(3) 0.0302(8) Uani 1 1 d . . .
N3 N 0.4364(3) 0.3102(3) 0.3141(3) 0.0362(9) Uani 1 1 d . . .
N4 N 0.5461(3) 0.4436(3) 0.2828(3) 0.0329(8) Uani 1 1 d . . .
C1 C 1.0606(4) 0.0815(4) 0.2481(3) 0.0307(9) Uani 1 1 d . . .
C2 C 1.0874(4) 0.0935(4) 0.4178(3) 0.0313(9) Uani 1 1 d . . .
C3 C 1.1659(4) 0.2733(4) 0.3670(3) 0.0333(10) Uani 1 1 d . . .
C4 C 0.8041(5) 0.7260(4) 0.3234(4) 0.0454(12) Uani 1 1 d . . .
C5 C 0.6423(4) 0.6692(4) 0.3872(3) 0.0367(10) Uani 1 1 d . . .
C6 C 0.5842(4) 0.6417(3) 0.2158(3) 0.0330(10) Uani 1 1 d . . .
C7 C 0.9142(3) 0.3009(3) 0.3966(3) 0.0235(8) Uani 1 1 d . . .
C8 C 0.8721(3) 0.3336(3) 0.3152(3) 0.0229(8) Uani 1 1 d . . .
C9 C 0.8844(3) 0.2917(3) 0.2376(3) 0.0237(8) Uani 1 1 d . . .
C10 C 0.8323(4) 0.3199(3) 0.1523(3) 0.0272(8) Uani 1 1 d . . .
C11 C 0.8342(4) 0.2718(3) 0.0725(3) 0.0318(9) Uani 1 1 d . . .
H11 H 0.8709 0.2230 0.0742 0.038 Uiso 1 1 calc R . .
C12 C 0.7826(4) 0.2957(4) -0.0084(3) 0.0370(10) Uani 1 1 d . . .
H12 H 0.7828 0.2621 -0.0624 0.044 Uiso 1 1 calc R . .
C13 C 0.7307(4) 0.3678(4) -0.0119(3) 0.0351(10) Uani 1 1 d . . .
H13 H 0.6966 0.3844 -0.0678 0.042 Uiso 1 1 calc R . .
C14 C 0.7283(4) 0.4160(4) 0.0659(3) 0.0349(10) Uani 1 1 d . . .
H14 H 0.6926 0.4659 0.0632 0.042 Uiso 1 1 calc R . .
C15 C 0.7781(4) 0.3920(3) 0.1490(3) 0.0288(9) Uani 1 1 d . . .
C16 C 0.7718(4) 0.4405(3) 0.2302(3) 0.0272(9) Uani 1 1 d . . .
C17 C 0.8174(3) 0.4106(3) 0.3124(3) 0.0253(8) Uani 1 1 d . . .
C18 C 0.8141(3) 0.4587(3) 0.3925(3) 0.0277(9) Uani 1 1 d . . .
C19 C 0.8559(3) 0.4230(3) 0.4750(3) 0.0260(8) Uani 1 1 d . . .
C20 C 0.8505(4) 0.4679(3) 0.5545(3) 0.0301(9) Uani 1 1 d . . .
H20 H 0.8190 0.5207 0.5542 0.036 Uiso 1 1 calc R . .
C21 C 0.8908(4) 0.4352(4) 0.6329(3) 0.0353(10) Uani 1 1 d . . .
H21 H 0.8890 0.4672 0.6868 0.042 Uiso 1 1 calc R . .
C22 C 0.9340(4) 0.3562(4) 0.6335(3) 0.0369(10) Uani 1 1 d . . .
H22 H 0.9597 0.3330 0.6873 0.044 Uiso 1 1 calc R . .
C23 C 0.9397(4) 0.3108(3) 0.5562(3) 0.0298(9) Uani 1 1 d . . .
H23 H 0.9693 0.2566 0.5570 0.036 Uiso 1 1 calc R . .
C24 C 0.9018(3) 0.3449(3) 0.4764(3) 0.0238(8) Uani 1 1 d . . .
C25 C 0.7947(4) 0.0035(3) 0.3280(3) 0.0308(9) Uani 1 1 d . . .
H25 H 0.8309 0.0186 0.3924 0.037 Uiso 1 1 calc R . .
C26 C 0.7646(4) 0.0004(3) 0.1879(3) 0.0273(9) Uani 1 1 d . . .
C27 C 0.6615(4) -0.0620(3) 0.1880(3) 0.0292(9) Uani 1 1 d . . .
C28 C 0.5632(4) -0.1127(3) 0.1075(3) 0.0309(9) Uani 1 1 d . . .
H28 H 0.4934 -0.1563 0.1081 0.037 Uiso 1 1 calc R . .
C29 C 0.5701(4) -0.0977(3) 0.0271(3) 0.0324(9) Uani 1 1 d . . .
C30 C 0.6741(4) -0.0319(3) 0.0263(3) 0.0327(10) Uani 1 1 d . . .
C31 C 0.7710(4) 0.0147(3) 0.1058(3) 0.0305(9) Uani 1 1 d . . .
H31 H 0.8415 0.0563 0.1053 0.037 Uiso 1 1 calc R . .
C32 C 0.4652(4) -0.1521(4) -0.0616(3) 0.0402(11) Uani 1 1 d . . .
H32A H 0.4003 -0.1919 -0.0492 0.060 Uiso 1 1 calc R . .
H32B H 0.4807 -0.2003 -0.0996 0.060 Uiso 1 1 calc R . .
H32C H 0.4467 -0.0994 -0.0933 0.060 Uiso 1 1 calc R . .
C33 C 0.6767(4) -0.0107(4) -0.0618(3) 0.0379(10) Uani 1 1 d . . .
H33A H 0.7563 0.0257 -0.0527 0.057 Uiso 1 1 calc R . .
H33B H 0.6329 0.0336 -0.0823 0.057 Uiso 1 1 calc R . .
H33C H 0.6426 -0.0774 -0.1077 0.057 Uiso 1 1 calc R . .
C34 C 0.5995(4) -0.0918(4) 0.3169(3) 0.0339(10) Uani 1 1 d . . .
H34A H 0.6363 -0.1054 0.3767 0.041 Uiso 1 1 calc R . .
H34B H 0.5364 -0.1582 0.2766 0.041 Uiso 1 1 calc R . .
C35 C 0.5496(4) -0.0080(3) 0.3288(3) 0.0311(9) Uani 1 1 d . . .
C36 C 0.4637(4) -0.0280(3) 0.3633(3) 0.0307(9) Uani 1 1 d . . .
C37 C 0.4266(4) -0.1210(3) 0.3916(3) 0.0354(10) Uani 1 1 d . . .
H37 H 0.4607 -0.1712 0.3885 0.042 Uiso 1 1 calc R . .
C38 C 0.3427(4) -0.1404(4) 0.4234(3) 0.0384(11) Uani 1 1 d . . .
H38 H 0.3193 -0.2033 0.4421 0.046 Uiso 1 1 calc R . .
C39 C 0.2915(4) -0.0665(4) 0.4280(3) 0.0399(11) Uani 1 1 d . . .
H39 H 0.2316 -0.0806 0.4481 0.048 Uiso 1 1 calc R . .
C40 C 0.3275(4) 0.0251(4) 0.4039(3) 0.0370(10) Uani 1 1 d . . .
H40 H 0.2933 0.0748 0.4091 0.044 Uiso 1 1 calc R . .
C41 C 0.4154(4) 0.0487(3) 0.3710(3) 0.0327(9) Uani 1 1 d . . .
C42 C 0.4567(4) 0.1463(4) 0.3499(3) 0.0358(10) Uani 1 1 d . . .
C43 C 0.5411(4) 0.1632(4) 0.3184(3) 0.0370(10) Uani 1 1 d . . .
H43 H 0.5689 0.2281 0.3036 0.044 Uiso 1 1 calc R . .
C44 C 0.5875(4) 0.0862(4) 0.3077(3) 0.0360(10) Uani 1 1 d . . .
H44 H 0.6456 0.0999 0.2856 0.043 Uiso 1 1 calc R . .
C45 C 0.4088(4) 0.2300(4) 0.3628(4) 0.0406(11) Uani 1 1 d . . .
H45A H 0.3245 0.1964 0.3407 0.049 Uiso 1 1 calc R . .
H45B H 0.4408 0.2639 0.4284 0.049 Uiso 1 1 calc R . .
C46 C 0.5324(4) 0.3980(3) 0.3466(3) 0.0348(10) Uani 1 1 d . . .
H46 H 0.5844 0.4238 0.4088 0.042 Uiso 1 1 calc R . .
C47 C 0.3824(4) 0.2976(3) 0.2212(3) 0.0343(10) Uani 1 1 d . . .
C48 C 0.2790(4) 0.2250(4) 0.1555(4) 0.0404(11) Uani 1 1 d . . .
H48 H 0.2310 0.1705 0.1709 0.048 Uiso 1 1 calc R . .
C49 C 0.2481(4) 0.2343(4) 0.0674(3) 0.0407(11) Uani 1 1 d . . .
C50 C 0.3226(4) 0.3141(4) 0.0451(3) 0.0383(11) Uani 1 1 d . . .
C51 C 0.4245(4) 0.3880(4) 0.1119(3) 0.0370(10) Uani 1 1 d . . .
H51 H 0.4733 0.4420 0.0967 0.044 Uiso 1 1 calc R . .
C52 C 0.4536(4) 0.3814(3) 0.2016(3) 0.0315(9) Uani 1 1 d . . .
C53 C 0.1327(5) 0.1596(4) -0.0052(4) 0.0550(14) Uani 1 1 d . . .
H53A H 0.0957 0.1063 0.0209 0.083 Uiso 1 1 calc R . .
H53B H 0.1437 0.1250 -0.0552 0.083 Uiso 1 1 calc R . .
H53C H 0.0839 0.1991 -0.0281 0.083 Uiso 1 1 calc R . .
C54 C 0.2901(5) 0.3171(4) -0.0546(3) 0.0500(13) Uani 1 1 d . . .
H54A H 0.2160 0.3249 -0.0793 0.075 Uiso 1 1 calc R . .
H54B H 0.2846 0.2515 -0.0892 0.075 Uiso 1 1 calc R . .
H54C H 0.3489 0.3767 -0.0590 0.075 Uiso 1 1 calc R . .
C55 C 0.1080(5) 0.6069(5) 0.1554(4) 0.0479(13) Uani 1 1 d . . .
C56 C 0.0705(5) 0.5006(5) 0.1248(4) 0.0612(16) Uani 1 1 d . . .
H56 H -0.0064 0.4621 0.0820 0.073 Uiso 1 1 calc R . .
C57 C 0.1447(7) 0.4476(5) 0.1562(4) 0.0661(17) Uani 1 1 d . . .
H57 H 0.1179 0.3735 0.1349 0.079 Uiso 1 1 calc R . .
C58 C 0.2538(6) 0.5017(5) 0.2165(5) 0.0629(17) Uani 1 1 d . . .
H58 H 0.3032 0.4652 0.2384 0.075 Uiso 1 1 calc R . .
C59 C 0.2946(5) 0.6094(5) 0.2467(4) 0.0584(15) Uani 1 1 d . . .
H59 H 0.3723 0.6473 0.2883 0.070 Uiso 1 1 calc R . .
C60 C 0.2216(5) 0.6622(4) 0.2161(3) 0.0456(12) Uani 1 1 d . . .
H60 H 0.2494 0.7365 0.2367 0.055 Uiso 1 1 calc R . .
C61 C 0.0262(6) 0.6629(6) 0.1222(4) 0.0680(18) Uani 1 1 d . . .
H61A H 0.0126 0.6661 0.0595 0.102 Uiso 1 1 calc R . .
H61B H 0.0597 0.7344 0.1609 0.102 Uiso 1 1 calc R . .
H61C H -0.0467 0.6243 0.1248 0.102 Uiso 1 1 calc R . .
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'
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'
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
_geom_angle_publ_flag
C1 Re1 C2 87.69(18) . . ?
C1 Re1 C3 90.44(18) . . ?
C2 Re1 C3 90.70(19) . . ?
C1 Re1 O7 175.43(15) . . ?
C2 Re1 O7 93.65(14) . . ?
C3 Re1 O7 93.92(15) . . ?
C1 Re1 O8 97.13(15) . . ?
C2 Re1 O8 174.47(14) . . ?
C3 Re1 O8 91.96(15) . . ?
O7 Re1 O8 81.34(11) . . ?
C1 Re1 N1 93.49(16) . . ?
C2 Re1 N1 95.06(16) . . ?
C3 Re1 N1 173.15(15) . . ?
O7 Re1 N1 82.04(12) . . ?
O8 Re1 N1 81.99(12) . . ?
C6 Re2 C5 84.97(19) . . ?
C6 Re2 C4 86.6(2) . . ?
C5 Re2 C4 88.8(2) . . ?
C6 Re2 O10 174.89(16) . . ?
C5 Re2 O10 96.18(16) . . ?
C4 Re2 O10 98.43(17) . . ?
C6 Re2 O9 97.08(16) . . ?
C5 Re2 O9 176.38(16) . . ?
C4 Re2 O9 94.30(18) . . ?
O10 Re2 O9 81.52(11) . . ?
C6 Re2 N4 94.56(17) . . ?
C5 Re2 N4 94.07(18) . . ?
C4 Re2 N4 177.01(17) . . ?
O10 Re2 N4 80.41(13) . . ?
O9 Re2 N4 82.81(12) . . ?
C7 O7 Re1 133.2(3) . . ?
C9 O8 Re1 133.0(3) . . ?
C16 O9 Re2 132.5(3) . . ?
C18 O10 Re2 132.7(3) . . ?
C25 N1 C26 105.3(4) . . ?
C25 N1 Re1 126.3(3) . . ?
C26 N1 Re1 128.1(3) . . ?
C25 N2 C27 107.2(3) . . ?
C25 N2 C34 123.7(4) . . ?
C27 N2 C34 127.0(4) . . ?
C46 N3 C47 107.5(4) . . ?
C46 N3 C45 125.9(4) . . ?
C47 N3 C45 125.2(4) . . ?
C46 N4 C52 106.3(4) . . ?
C46 N4 Re2 125.1(3) . . ?
C52 N4 Re2 128.3(3) . . ?
O1 C1 Re1 178.5(4) . . ?
O2 C2 Re1 178.9(4) . . ?
O3 C3 Re1 178.1(4) . . ?
O4 C4 Re2 178.2(5) . . ?
O5 C5 Re2 177.3(4) . . ?
O6 C6 Re2 178.5(4) . . ?
O7 C7 C8 126.0(4) . . ?
O7 C7 C24 114.9(3) . . ?
C8 C7 C24 119.2(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 C17 120.6(4) . . ?
C7 C8 C17 120.0(4) . . ?
O8 C9 C8 126.6(4) . . ?
O8 C9 C10 114.9(3) . . ?
C8 C9 C10 118.6(4) . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 C9 120.8(4) . . ?
C11 C10 C9 119.6(4) . . ?
C12 C11 C10 119.9(4) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 120.0(4) . . ?
C13 C14 C15 120.6(4) . . ?
C10 C15 C14 119.0(4) . . ?
C10 C15 C16 120.7(4) . . ?
C14 C15 C16 120.3(4) . . ?
O9 C16 C17 126.3(4) . . ?
O9 C16 C15 114.5(4) . . ?
C17 C16 C15 119.2(4) . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 C8 120.1(4) . . ?
C16 C17 C8 120.0(4) . . ?
O10 C18 C17 126.1(4) . . ?
O10 C18 C19 114.8(4) . . ?
C17 C18 C19 119.1(4) . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 120.9(4) . . ?
C20 C19 C18 119.9(4) . . ?
C21 C20 C19 120.2(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 120.4(4) . . ?
C22 C23 C24 120.0(4) . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 C7 120.5(4) . . ?
C23 C24 C7 119.7(4) . . ?
N1 C25 N2 112.8(4) . . ?
C27 C26 C31 120.0(4) . . ?
C27 C26 N1 109.0(4) . . ?
C31 C26 N1 130.9(4) . . ?
N2 C27 C26 105.6(4) . . ?
N2 C27 C28 132.8(4) . . ?
C26 C27 C28 121.5(4) . . ?
C29 C28 C27 118.1(4) . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 C32 119.4(4) . . ?
C30 C29 C32 119.6(4) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 C33 120.1(4) . . ?
C29 C30 C33 119.7(4) . . ?
C30 C31 C26 119.2(4) . . ?
N2 C34 C35 112.1(3) . . ?
C44 C35 C36 119.7(4) . . ?
C44 C35 C34 120.8(4) . . ?
C36 C35 C34 119.5(4) . . ?
C37 C36 C41 119.0(4) . . ?
C37 C36 C35 122.1(4) . . ?
C41 C36 C35 118.9(4) . . ?
C38 C37 C36 121.7(4) . . ?
C37 C38 C39 119.5(4) . . ?
C40 C39 C38 120.3(4) . . ?
C39 C40 C41 121.9(4) . . ?
C42 C41 C36 120.5(4) . . ?
C42 C41 C40 121.9(4) . . ?
C36 C41 C40 117.5(4) . . ?
C43 C42 C41 118.6(4) . . ?
C43 C42 C45 121.2(4) . . ?
C41 C42 C45 120.2(4) . . ?
C42 C43 C44 121.5(4) . . ?
C35 C44 C43 120.7(4) . . ?
N3 C45 C42 111.7(4) . . ?
N4 C46 N3 112.5(4) . . ?
C48 C47 N3 132.0(4) . . ?
C48 C47 C52 122.6(4) . . ?
N3 C47 C52 105.4(4) . . ?
C49 C48 C47 118.0(4) . . ?
C48 C49 C50 120.3(5) . . ?
C48 C49 C53 119.2(5) . . ?
C50 C49 C53 120.5(5) . . ?
C51 C50 C49 121.0(4) . . ?
C51 C50 C54 120.0(4) . . ?
C49 C50 C54 119.0(5) . . ?
C50 C51 C52 118.8(4) . . ?
C51 C52 N4 132.5(4) . . ?
C51 C52 C47 119.1(4) . . ?
N4 C52 C47 108.3(4) . . ?
C56 C55 C60 119.0(6) . . ?
C56 C55 C61 119.8(6) . . ?
C60 C55 C61 121.2(6) . . ?
C55 C56 C57 120.4(6) . . ?
C58 C57 C56 120.1(6) . . ?
C57 C58 C59 120.7(6) . . ?
C58 C59 C60 119.5(6) . . ?
C59 C60 C55 120.3(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 C1 1.901(5) . ?
Re1 C2 1.903(5) . ?
Re1 C3 1.921(5) . ?
Re1 O7 2.090(3) . ?
Re1 O8 2.095(3) . ?
Re1 N1 2.178(4) . ?
Re2 C6 1.898(5) . ?
Re2 C5 1.898(5) . ?
Re2 C4 1.936(6) . ?
Re2 O10 2.093(3) . ?
Re2 O9 2.102(3) . ?
Re2 N4 2.200(4) . ?
O1 C1 1.166(5) . ?
O2 C2 1.158(5) . ?
O3 C3 1.157(6) . ?
O4 C4 1.140(6) . ?
O5 C5 1.159(6) . ?
O6 C6 1.157(6) . ?
O7 C7 1.282(5) . ?
O8 C9 1.276(5) . ?
O9 C16 1.288(5) . ?
O10 C18 1.281(5) . ?
N1 C25 1.318(5) . ?
N1 C26 1.402(5) . ?
N2 C25 1.348(6) . ?
N2 C27 1.388(5) . ?
N2 C34 1.464(5) . ?
N3 C46 1.349(6) . ?
N3 C47 1.388(6) . ?
N3 C45 1.462(6) . ?
N4 C46 1.310(6) . ?
N4 C52 1.396(6) . ?
C7 C8 1.426(5) . ?
C7 C24 1.461(5) . ?
C8 C9 1.418(5) . ?
C8 C17 1.466(6) . ?
C9 C10 1.472(6) . ?
C10 C15 1.400(6) . ?
C10 C11 1.406(6) . ?
C11 C12 1.382(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.382(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.460(6) . ?
C16 C17 1.424(6) . ?
C17 C18 1.420(6) . ?
C18 C19 1.462(6) . ?
C19 C24 1.399(5) . ?
C19 C20 1.410(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.386(7) . ?
C22 C23 1.383(6) . ?
C23 C24 1.406(6) . ?
C26 C27 1.389(6) . ?
C26 C31 1.401(6) . ?
C27 C28 1.395(6) . ?
C28 C29 1.380(6) . ?
C29 C30 1.420(6) . ?
C29 C32 1.514(6) . ?
C30 C31 1.372(6) . ?
C30 C33 1.505(6) . ?
C34 C35 1.534(6) . ?
C35 C44 1.371(6) . ?
C35 C36 1.426(6) . ?
C36 C37 1.414(6) . ?
C36 C41 1.422(6) . ?
C37 C38 1.372(6) . ?
C38 C39 1.407(7) . ?
C39 C40 1.360(6) . ?
C40 C41 1.432(6) . ?
C41 C42 1.420(6) . ?
C42 C43 1.374(6) . ?
C42 C45 1.519(6) . ?
C43 C44 1.417(6) . ?
C47 C48 1.386(7) . ?
C47 C52 1.404(6) . ?
C48 C49 1.376(7) . ?
C49 C50 1.419(7) . ?
C49 C53 1.518(7) . ?
C50 C51 1.389(7) . ?
C50 C54 1.531(7) . ?
C51 C52 1.391(6) . ?
C55 C56 1.362(8) . ?
C55 C60 1.389(8) . ?
C55 C61 1.517(8) . ?
C56 C57 1.401(9) . ?
C57 C58 1.346(9) . ?
C58 C59 1.376(9) . ?
C59 C60 1.386(8) . ?
