#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316155.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_4316155
loop_
_publ_author_name
'Yi-Hsiu Tseng'
'Dibyendu Bhattacharya'
'Shih-Ming Lin'
'P. Thanasekaran'
'Jing-Yun Wu'
'Li-Wei Lee'
'M. Sathiyendiran'
'Mei-Lin Ho'
'Min-Wen Chung'
'Kung-Chung Hsu'
'Pi-Tai Chou'
'Kuang-Lieh Lu'
_publ_section_title
;
 Highly Emissive Cyclometalated Rhenium Metallacycles:
 Structure-Luminescence Relationship
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6805
_journal_page_last               6807
_journal_paper_doi               10.1021/ic100882u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C35 H24.50 N6 O6 Re2'
_chemical_formula_sum            'C35 H24.5 N6 O6 Re2'
_chemical_formula_weight         997.51
_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                108.081(2)
_cell_angle_beta                 95.868(2)
_cell_angle_gamma                96.525(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9213(4)
_cell_length_b                   17.4585(8)
_cell_length_c                   19.1852(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3418.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30637
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    7.130
_exptl_absorpt_correction_T_max  0.7169
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         15692
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6950
_reflns_number_total             15692
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100882u_si_001_5.cif
_cod_data_source_block           cpd5
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C35 H24.50 N6 O6 Re2'
_cod_database_code               4316155
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 1.11719(4) 0.15351(3) 0.37261(2) 0.04825(13) Uani 1 1 d . . .
Re2 Re 0.68973(4) 0.28624(2) 0.29391(2) 0.04789(13) Uani 1 1 d . . .
Re3 Re 0.23454(3) 0.70310(2) 0.12664(3) 0.04806(13) Uani 1 1 d . . .
Re4 Re 0.68919(3) 0.62973(2) 0.25172(2) 0.04246(12) Uani 1 1 d . . .
O1 O 1.3360(8) 0.0942(6) 0.2931(6) 0.107(3) Uani 1 1 d . . .
O2 O 1.1599(8) 0.0510(5) 0.4724(5) 0.109(3) Uani 1 1 d . . .
O3 O 1.2942(8) 0.2943(6) 0.4809(5) 0.114(4) Uani 1 1 d . . .
O4 O 0.5766(9) 0.3259(5) 0.1595(5) 0.110(3) Uani 1 1 d . . .
O5 O 0.4350(7) 0.2914(5) 0.3465(5) 0.095(3) Uani 1 1 d . . .
O6 O 0.7525(8) 0.4661(5) 0.3860(5) 0.089(3) Uani 1 1 d . . .
O7 O 0.0888(8) 0.8459(6) 0.1733(6) 0.124(4) Uani 1 1 d . . .
O8 O 0.0156(7) 0.6033(6) 0.0124(5) 0.105(3) Uani 1 1 d . . .
O9 O 0.3085(7) 0.7693(5) 0.0035(5) 0.091(3) Uani 1 1 d . . .
O10 O 0.8714(7) 0.7099(6) 0.3949(5) 0.098(3) Uani 1 1 d . . .
O11 O 0.8119(7) 0.4754(5) 0.2200(5) 0.087(3) Uani 1 1 d . . .
O12 O 0.8888(6) 0.6942(5) 0.1741(4) 0.081(3) Uani 1 1 d . . .
N1 N 0.9413(7) 0.1876(5) 0.4117(5) 0.051(2) Uani 1 1 d . . .
N2 N 0.7693(7) 0.2381(4) 0.3784(5) 0.049(2) Uani 1 1 d . . .
N3 N 1.0571(6) 0.2260(5) 0.3012(4) 0.046(2) Uani 1 1 d . . .
N4 N 0.8836(7) 0.2743(4) 0.2665(4) 0.044(2) Uani 1 1 d . . .
N5 N 0.9865(6) 0.0532(4) 0.2879(4) 0.0399(19) Uani 1 1 d . . .
N6 N 0.6515(7) 0.1557(5) 0.2217(5) 0.050(2) Uani 1 1 d . . .
N7 N 0.3546(6) 0.6078(5) 0.1070(4) 0.0383(19) Uani 1 1 d . . .
N8 N 0.5418(6) 0.5813(4) 0.1560(4) 0.0382(19) Uani 1 1 d . . .
N9 N 0.3994(6) 0.7624(4) 0.2101(4) 0.0379(19) Uani 1 1 d . . .
N10 N 0.5804(6) 0.7324(4) 0.2622(4) 0.045(2) Uani 1 1 d . . .
N11 N 0.1795(6) 0.6492(5) 0.2103(5) 0.050(2) Uani 1 1 d U . .
N12 N 0.5427(6) 0.5827(5) 0.3049(4) 0.041(2) Uani 1 1 d . . .
C1 C 1.2568(11) 0.1189(6) 0.3245(6) 0.059(3) Uani 1 1 d . . .
C2 C 1.1461(10) 0.0893(8) 0.4342(7) 0.076(4) Uani 1 1 d . . .
C3 C 1.2247(11) 0.2398(8) 0.4403(7) 0.083(4) Uani 1 1 d . . .
C4 C 0.6224(10) 0.3122(6) 0.2096(7) 0.067(3) Uani 1 1 d . . .
C5 C 0.5334(12) 0.2887(6) 0.3248(7) 0.070(3) Uani 1 1 d . . .
C6 C 0.7309(10) 0.3971(7) 0.3510(6) 0.061(3) Uani 1 1 d . . .
C7 C 0.8843(9) 0.2245(6) 0.3689(6) 0.047(3) Uani 1 1 d . . .
C8 C 0.8531(9) 0.1755(5) 0.4565(6) 0.047(3) Uani 1 1 d . . .
C9 C 0.8556(10) 0.1385(6) 0.5097(5) 0.054(3) Uani 1 1 d . . .
H9 H 0.9257 0.1175 0.5230 0.065 Uiso 1 1 calc R . .
C10 C 0.7508(11) 0.1335(6) 0.5429(6) 0.064(3) Uani 1 1 d . . .
H10 H 0.7498 0.1087 0.5793 0.077 Uiso 1 1 calc R . .
C11 C 0.6482(10) 0.1642(6) 0.5235(6) 0.057(3) Uani 1 1 d . . .
H11 H 0.5802 0.1614 0.5486 0.069 Uiso 1 1 calc R . .
C12 C 0.6411(9) 0.1993(6) 0.4682(6) 0.060(3) Uani 1 1 d . . .
H12 H 0.5693 0.2183 0.4544 0.071 Uiso 1 1 calc R . .
C13 C 0.7467(9) 0.2048(5) 0.4338(5) 0.044(3) Uani 1 1 d . . .
C14 C 0.9427(9) 0.2413(6) 0.3108(5) 0.043(2) Uani 1 1 d . . .
C15 C 1.0787(8) 0.2530(5) 0.2418(5) 0.037(2) Uani 1 1 d . . .
C16 C 1.1835(9) 0.2566(5) 0.2080(5) 0.046(3) Uani 1 1 d . . .
H16 H 1.2557 0.2393 0.2235 0.056 Uiso 1 1 calc R . .
C17 C 1.1757(11) 0.2869(6) 0.1510(6) 0.065(3) Uani 1 1 d . . .
H17 H 1.2452 0.2905 0.1273 0.078 Uiso 1 1 calc R . .
C18 C 1.0683(11) 0.3132(6) 0.1259(6) 0.068(3) Uani 1 1 d . . .
H18 H 1.0666 0.3319 0.0854 0.081 Uiso 1 1 calc R . .
C19 C 0.9668(10) 0.3111(5) 0.1609(5) 0.050(3) Uani 1 1 d . . .
H19 H 0.8962 0.3299 0.1451 0.060 Uiso 1 1 calc R . .
C20 C 0.9672(8) 0.2816(5) 0.2194(6) 0.042(2) Uani 1 1 d . . .
C21 C 0.9795(9) 0.0400(6) 0.2149(6) 0.048(3) Uani 1 1 d . . .
H21 H 1.0293 0.0770 0.1999 0.058 Uiso 1 1 calc R . .
C22 C 0.9070(9) -0.0221(6) 0.1613(6) 0.053(3) Uani 1 1 d . . .
H22 H 0.9071 -0.0257 0.1119 0.064 Uiso 1 1 calc R . .
C23 C 0.8325(9) -0.0804(6) 0.1789(6) 0.054(3) Uani 1 1 d . . .
C24 C 0.8352(9) -0.0683(6) 0.2512(7) 0.062(3) Uani 1 1 d . . .
H24 H 0.7841 -0.1051 0.2659 0.074 Uiso 1 1 calc R . .
C25 C 0.9095(9) -0.0045(6) 0.3049(6) 0.063(3) Uani 1 1 d . . .
H25 H 0.9080 0.0000 0.3544 0.075 Uiso 1 1 calc R . .
C26 C 0.7521(11) -0.1523(6) 0.1235(7) 0.074(4) Uani 1 1 d . . .
H26A H 0.6969 -0.1774 0.1495 0.089 Uiso 1 1 calc R . .
H26B H 0.8050 -0.1916 0.1017 0.089 Uiso 1 1 calc R . .
C27 C 0.6747(13) -0.1364(7) 0.0624(7) 0.095(5) Uani 1 1 d . . .
H27A H 0.6456 -0.1883 0.0238 0.114 Uiso 1 1 calc R . .
H27B H 0.7286 -0.1038 0.0416 0.114 Uiso 1 1 calc R . .
C28 C 0.5631(10) -0.0944(7) 0.0801(7) 0.078(4) Uani 1 1 d . . .
H28A H 0.5115 -0.1236 0.1048 0.094 Uiso 1 1 calc R . .
H28B H 0.5141 -0.0968 0.0341 0.094 Uiso 1 1 calc R . .
C29 C 0.6750(10) 0.1322(7) 0.1503(7) 0.063(3) Uani 1 1 d . . .
H29 H 0.7106 0.1716 0.1319 0.076 Uiso 1 1 calc R . .
C30 C 0.6485(10) 0.0538(7) 0.1051(7) 0.068(3) Uani 1 1 d . . .
H30 H 0.6653 0.0406 0.0566 0.082 Uiso 1 1 calc R . .
C31 C 0.5985(9) -0.0052(6) 0.1294(7) 0.055(3) Uani 1 1 d . . .
C32 C 0.5741(9) 0.0155(7) 0.2009(8) 0.068(4) Uani 1 1 d . . .
H32 H 0.5387 -0.0241 0.2191 0.082 Uiso 1 1 calc R . .
C33 C 0.6025(8) 0.0951(8) 0.2453(7) 0.064(3) Uani 1 1 d . . .
H33 H 0.5873 0.1082 0.2941 0.077 Uiso 1 1 calc R . .
C34 C 0.1427(10) 0.7910(7) 0.1542(7) 0.071(4) Uani 1 1 d . . .
C35 C 0.0989(11) 0.6403(8) 0.0562(7) 0.071(4) Uani 1 1 d . . .
C36 C 0.2859(10) 0.7441(6) 0.0503(7) 0.064(3) Uani 1 1 d . . .
C37 C 0.8016(9) 0.6781(7) 0.3398(6) 0.060(3) Uani 1 1 d . . .
C38 C 0.7652(8) 0.5326(7) 0.2334(6) 0.052(3) Uani 1 1 d . . .
C39 C 0.8127(9) 0.6711(6) 0.2028(5) 0.044(3) Uani 1 1 d . . .
C40 C 0.4610(8) 0.6335(6) 0.1551(5) 0.042(2) Uani 1 1 d . . .
C41 C 0.3668(8) 0.5286(5) 0.0698(5) 0.038(2) Uani 1 1 d . . .
C42 C 0.2851(9) 0.4679(6) 0.0155(5) 0.051(3) Uani 1 1 d . . .
H42 H 0.2094 0.4784 -0.0036 0.061 Uiso 1 1 calc R . .
C43 C 0.3195(10) 0.3909(7) -0.0098(6) 0.062(3) Uani 1 1 d . . .
H43 H 0.2649 0.3488 -0.0451 0.075 Uiso 1 1 calc R . .
C44 C 0.4345(11) 0.3761(6) 0.0171(6) 0.061(3) Uani 1 1 d . . .
H44 H 0.4563 0.3244 -0.0015 0.073 Uiso 1 1 calc R . .
C45 C 0.5169(9) 0.4365(6) 0.0709(5) 0.049(3) Uani 1 1 d . . .
H45 H 0.5944 0.4265 0.0880 0.059 Uiso 1 1 calc R . .
C46 C 0.4809(8) 0.5121(5) 0.0985(5) 0.038(2) Uani 1 1 d . . .
C47 C 0.4804(8) 0.7104(6) 0.2072(5) 0.045(3) Uani 1 1 d . . .
C48 C 0.4520(9) 0.8279(5) 0.2724(6) 0.043(3) Uani 1 1 d . . .
C49 C 0.4131(9) 0.9028(6) 0.3030(6) 0.052(3) Uani 1 1 d . . .
H49 H 0.3408 0.9156 0.2821 0.063 Uiso 1 1 calc R . .
C50 C 0.4848(11) 0.9564(7) 0.3644(7) 0.066(3) Uani 1 1 d . . .
H50 H 0.4611 1.0071 0.3856 0.080 Uiso 1 1 calc R . .
C51 C 0.5931(11) 0.9378(6) 0.3967(6) 0.058(3) Uani 1 1 d . . .
H51 H 0.6392 0.9763 0.4390 0.070 Uiso 1 1 calc R . .
C52 C 0.6333(9) 0.8650(6) 0.3679(6) 0.051(3) Uani 1 1 d . . .
H52 H 0.7054 0.8529 0.3897 0.061 Uiso 1 1 calc R . .
C53 C 0.5619(9) 0.8098(5) 0.3049(6) 0.041(2) Uani 1 1 d . . .
C54 C 0.1443(8) 0.5688(6) 0.1923(6) 0.051(2) Uani 1 1 d U . .
H54 H 0.1431 0.5364 0.1434 0.061 Uiso 1 1 calc R . .
C55 C 0.1104(9) 0.5319(6) 0.2414(6) 0.060(3) Uani 1 1 d U . .
H55 H 0.0859 0.4758 0.2260 0.072 Uiso 1 1 calc R . .
C56 C 0.1125(9) 0.5780(7) 0.3142(7) 0.056(3) Uani 1 1 d U B .
C57 C 0.1436(9) 0.6616(6) 0.3321(6) 0.064(3) Uani 1 1 d U . .
H57 H 0.1399 0.6957 0.3797 0.077 Uiso 1 1 calc R . .
C58 C 0.1794(9) 0.6935(6) 0.2803(7) 0.059(3) Uani 1 1 d U . .
H58 H 0.2053 0.7495 0.2944 0.071 Uiso 1 1 calc R . .
C59 C 0.0697(11) 0.5415(7) 0.3706(7) 0.080(3) Uani 1 1 d DU . .
H59A H -0.0197 0.5243 0.3587 0.097 Uiso 0.50 1 calc PR A 1
H59B H 0.0860 0.5835 0.4188 0.097 Uiso 0.50 1 calc PR A 1
H59C H 0.0051 0.5709 0.3920 0.097 Uiso 0.50 1 d PR A 2
H59D H 0.0301 0.4860 0.3437 0.097 Uiso 0.50 1 d PR A 2
C60A C 0.1320(15) 0.4676(10) 0.3760(11) 0.066(5) Uani 0.50 1 d PDU B 1
H60A H 0.0822 0.4389 0.4019 0.079 Uiso 0.50 1 calc PR B 1
H60B H 0.1302 0.4306 0.3262 0.079 Uiso 0.50 1 calc PR B 1
C60B C 0.1599(16) 0.5369(14) 0.4337(11) 0.087(7) Uani 0.50 1 d PDU B 2
H60C H 0.1122 0.5141 0.4645 0.104 Uiso 0.50 1 calc PR B 2
H60D H 0.1958 0.5923 0.4636 0.104 Uiso 0.50 1 calc PR B 2
C61 C 0.2680(11) 0.4881(7) 0.4156(7) 0.078(3) Uani 1 1 d DU . .
H61A H 0.2710 0.5290 0.4637 0.094 Uiso 0.50 1 calc PR B 1
H61B H 0.2913 0.4394 0.4243 0.094 Uiso 0.50 1 calc PR B 1
H61C H 0.3106 0.4866 0.4620 0.094 Uiso 0.50 1 d PR B 2
H61D H 0.2324 0.4324 0.3864 0.094 Uiso 0.50 1 d PR B 2
C62 C 0.4812(9) 0.5063(6) 0.2755(6) 0.057(3) Uani 1 1 d U B .
H62 H 0.4987 0.4740 0.2302 0.069 Uiso 1 1 calc R . .
C63 C 0.3955(9) 0.4739(6) 0.3084(6) 0.059(3) Uani 1 1 d U . .
H63 H 0.3568 0.4203 0.2856 0.070 Uiso 1 1 calc R B .
C64 C 0.3638(9) 0.5187(6) 0.3754(6) 0.056(3) Uani 1 1 d U B .
C65 C 0.4243(9) 0.5985(6) 0.4049(6) 0.063(3) Uani 1 1 d U . .
H65 H 0.4050 0.6333 0.4486 0.076 Uiso 1 1 calc R B .
C66 C 0.5136(9) 0.6257(6) 0.3685(6) 0.056(3) Uani 1 1 d U B .
H66 H 0.5563 0.6784 0.3907 0.067 Uiso 1 1 calc R . .
C67A C 0.125(2) -0.0103(11) 0.0423(12) 0.060(7) Uiso 0.50 1 d PDU C 1
C68A C 0.031(3) -0.0667(18) -0.0095(18) 0.079(11) Uiso 0.50 1 d PDU . 1
H68A H 0.0478 -0.1198 -0.0198 0.095 Uiso 0.50 1 calc PR . 1
C69A C 0.082(2) 0.0640(13) 0.0498(14) 0.056(7) Uiso 0.50 1 d PDU . 1
H69A H 0.1291 0.1121 0.0819 0.067 Uiso 0.50 1 calc PR . 1
C70A C 0.235(2) -0.0240(15) 0.0788(15) 0.094(10) Uani 0.50 1 d PDU C 1
H70A H 0.2792 0.0270 0.1120 0.141 Uiso 0.50 1 calc PR C 1
H70B H 0.2859 -0.0484 0.0428 0.141 Uiso 0.50 1 calc PR C 1
H70C H 0.2136 -0.0598 0.1063 0.141 Uiso 0.50 1 calc PR C 1
C67B C 0.105(2) 0.0099(11) 0.0401(13) 0.069(8) Uiso 0.50 1 d PDU D 2
C68B C 0.065(2) -0.0727(15) -0.0022(16) 0.069(9) Uiso 0.50 1 d PDU . 2
H68B H 0.1064 -0.1164 -0.0024 0.082 Uiso 0.50 1 calc PR . 2
C69B C 0.041(2) 0.0760(14) 0.0405(14) 0.051(7) Uiso 0.50 1 d PDU . 2
H69B H 0.0793 0.1272 0.0717 0.062 Uiso 0.50 1 calc PR . 2
C70B C 0.234(2) 0.0287(12) 0.0900(15) 0.086(10) Uani 0.50 1 d PDU D 2
H70D H 0.2538 0.0862 0.1160 0.129 Uiso 0.50 1 calc PR D 2
H70E H 0.2968 0.0116 0.0595 0.129 Uiso 0.50 1 calc PR D 2
H70F H 0.2308 -0.0002 0.1251 0.129 Uiso 0.50 1 calc PR D 2
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
C3 Re1 C2 89.5(5) . . ?
C3 Re1 C1 88.6(5) . . ?
C2 Re1 C1 89.6(5) . . ?
C3 Re1 N1 97.9(5) . . ?
C2 Re1 N1 95.5(4) . . ?
C1 Re1 N1 171.7(4) . . ?
C3 Re1 N5 177.4(4) . . ?
C2 Re1 N5 93.1(4) . . ?
C1 Re1 N5 91.3(4) . . ?
N1 Re1 N5 81.9(3) . . ?
C3 Re1 N3 94.4(4) . . ?
C2 Re1 N3 172.6(4) . . ?
C1 Re1 N3 96.8(4) . . ?
N1 Re1 N3 77.8(3) . . ?
N5 Re1 N3 83.0(3) . . ?
C5 Re2 C6 87.9(4) . . ?
C5 Re2 C4 88.3(5) . . ?
C6 Re2 C4 91.7(5) . . ?
C5 Re2 N2 95.1(4) . . ?
C6 Re2 N2 96.5(4) . . ?
C4 Re2 N2 171.1(4) . . ?
C5 Re2 N6 95.8(4) . . ?
C6 Re2 N6 176.1(4) . . ?
C4 Re2 N6 87.0(4) . . ?
N2 Re2 N6 84.5(3) . . ?
C5 Re2 N4 172.7(4) . . ?
C6 Re2 N4 94.2(4) . . ?
C4 Re2 N4 98.6(4) . . ?
N2 Re2 N4 77.7(3) . . ?
N6 Re2 N4 82.3(3) . . ?
C35 Re3 C34 90.2(5) . . ?
C35 Re3 C36 86.6(5) . . ?
C34 Re3 C36 87.7(5) . . ?
C35 Re3 N11 92.3(4) . . ?
C34 Re3 N11 95.6(4) . . ?
C36 Re3 N11 176.5(4) . . ?
C35 Re3 N9 173.0(4) . . ?
C34 Re3 N9 96.0(4) . . ?
C36 Re3 N9 97.0(3) . . ?
N11 Re3 N9 83.7(3) . . ?
C35 Re3 N7 96.0(4) . . ?
C34 Re3 N7 173.4(4) . . ?
C36 Re3 N7 94.9(4) . . ?
N11 Re3 N7 81.9(3) . . ?
N9 Re3 N7 77.8(3) . . ?
C37 Re4 C39 86.8(4) . . ?
C37 Re4 C38 89.5(4) . . ?
C39 Re4 C38 88.0(4) . . ?
C37 Re4 N8 173.2(3) . . ?
C39 Re4 N8 97.3(3) . . ?
C38 Re4 N8 96.1(3) . . ?
C37 Re4 N12 94.9(4) . . ?
C39 Re4 N12 178.0(3) . . ?
C38 Re4 N12 93.0(4) . . ?
N8 Re4 N12 80.9(3) . . ?
C37 Re4 N10 97.6(4) . . ?
C39 Re4 N10 94.6(3) . . ?
C38 Re4 N10 172.6(3) . . ?
N8 Re4 N10 76.7(3) . . ?
N12 Re4 N10 84.3(3) . . ?
C7 N1 C8 103.5(8) . . ?
C7 N1 Re1 110.4(6) . . ?
C8 N1 Re1 144.9(7) . . ?
C7 N2 C13 102.2(8) . . ?
C7 N2 Re2 110.5(6) . . ?
C13 N2 Re2 146.6(7) . . ?
C14 N3 C15 102.5(7) . . ?
C14 N3 Re1 109.5(6) . . ?
C15 N3 Re1 146.9(6) . . ?
C14 N4 C20 103.3(7) . . ?
C14 N4 Re2 109.7(6) . . ?
C20 N4 Re2 146.7(6) . . ?
C21 N5 C25 113.0(8) . . ?
C21 N5 Re1 123.5(6) . . ?
C25 N5 Re1 123.3(7) . . ?
C33 N6 C29 115.6(9) . . ?
C33 N6 Re2 122.6(8) . . ?
C29 N6 Re2 121.7(8) . . ?
C40 N7 C41 101.9(7) . . ?
C40 N7 Re3 110.4(6) . . ?
C41 N7 Re3 147.4(6) . . ?
C40 N8 C46 100.5(7) . . ?
C40 N8 Re4 112.2(6) . . ?
C46 N8 Re4 146.2(6) . . ?
C47 N9 C48 102.5(7) . . ?
C47 N9 Re3 109.6(6) . . ?
C48 N9 Re3 147.1(6) . . ?
C47 N10 C53 101.9(8) . . ?
C47 N10 Re4 110.6(6) . . ?
C53 N10 Re4 147.2(7) . . ?
C58 N11 C54 116.7(9) . . ?
C58 N11 Re3 122.6(7) . . ?
C54 N11 Re3 120.7(7) . . ?
C66 N12 C62 115.8(9) . . ?
C66 N12 Re4 122.5(7) . . ?
C62 N12 Re4 121.6(7) . . ?
O1 C1 Re1 176.1(11) . . ?
O2 C2 Re1 177.7(11) . . ?
O3 C3 Re1 177.7(12) . . ?
O4 C4 Re2 176.6(11) . . ?
O5 C5 Re2 178.2(11) . . ?
O6 C6 Re2 177.9(10) . . ?
N2 C7 N1 117.6(9) . . ?
N2 C7 C14 121.9(9) . . ?
N1 C7 C14 120.2(9) . . ?
C9 C8 N1 131.1(10) . . ?
C9 C8 C13 122.1(10) . . ?
N1 C8 C13 106.7(9) . . ?
C8 C9 C10 117.4(10) . . ?
C11 C10 C9 121.3(11) . . ?
C10 C11 C12 122.7(10) . . ?
C11 C12 C13 116.7(10) . . ?
N2 C13 C12 130.4(10) . . ?
N2 C13 C8 109.9(9) . . ?
C12 C13 C8 119.7(10) . . ?
N4 C14 N3 118.9(8) . . ?
N4 C14 C7 120.0(9) . . ?
N3 C14 C7 121.1(9) . . ?
C16 C15 N3 130.5(9) . . ?
C16 C15 C20 122.2(9) . . ?
N3 C15 C20 107.3(8) . . ?
C17 C16 C15 116.4(10) . . ?
C16 C17 C18 123.4(11) . . ?
C19 C18 C17 119.6(11) . . ?
C18 C19 C20 120.7(10) . . ?
N4 C20 C19 134.4(9) . . ?
N4 C20 C15 107.9(8) . . ?
C19 C20 C15 117.7(9) . . ?
N5 C21 C22 125.9(9) . . ?
C21 C22 C23 120.6(10) . . ?
C24 C23 C22 115.3(10) . . ?
C24 C23 C26 120.3(11) . . ?
C22 C23 C26 124.4(11) . . ?
C23 C24 C25 123.2(11) . . ?
C24 C25 N5 122.0(10) . . ?
C23 C26 C27 116.4(9) . . ?
C26 C27 C28 118.3(11) . . ?
C27 C28 C31 113.0(9) . . ?
C30 C29 N6 122.4(11) . . ?
C31 C30 C29 120.9(12) . . ?
C30 C31 C32 118.7(11) . . ?
C30 C31 C28 123.1(12) . . ?
C32 C31 C28 118.2(11) . . ?
C33 C32 C31 119.0(11) . . ?
N6 C33 C32 123.3(11) . . ?
O7 C34 Re3 177.8(12) . . ?
O8 C35 Re3 178.4(11) . . ?
O9 C36 Re3 175.4(10) . . ?
O10 C37 Re4 178.6(11) . . ?
O11 C38 Re4 177.2(10) . . ?
O12 C39 Re4 177.9(8) . . ?
N8 C40 N7 119.2(8) . . ?
N8 C40 C47 120.8(8) . . ?
N7 C40 C47 119.8(8) . . ?
N7 C41 C42 130.4(9) . . ?
N7 C41 C46 108.9(8) . . ?
C42 C41 C46 120.6(8) . . ?
C41 C42 C43 118.0(9) . . ?
C42 C43 C44 120.9(10) . . ?
C45 C44 C43 121.4(9) . . ?
C44 C45 C46 117.9(9) . . ?
C45 C46 N8 129.5(9) . . ?
C45 C46 C41 121.0(9) . . ?
N8 C46 C41 109.4(7) . . ?
N9 C47 N10 117.8(9) . . ?
N9 C47 C40 122.4(8) . . ?
N10 C47 C40 119.6(9) . . ?
N9 C48 C49 130.2(9) . . ?
N9 C48 C53 109.5(8) . . ?
C49 C48 C53 120.3(10) . . ?
C50 C49 C48 117.4(10) . . ?
C49 C50 C51 122.0(10) . . ?
C52 C51 C50 121.9(10) . . ?
C51 C52 C53 117.0(10) . . ?
C52 C53 N10 130.1(9) . . ?
C52 C53 C48 121.5(9) . . ?
N10 C53 C48 108.4(8) . . ?
N11 C54 C55 123.5(10) . . ?
C54 C55 C56 119.7(10) . . ?
C55 C56 C57 116.8(11) . . ?
C55 C56 C59 122.3(10) . . ?
C57 C56 C59 120.6(11) . . ?
C58 C57 C56 119.8(11) . . ?
N11 C58 C57 123.4(10) . . ?
C56 C59 C60B 121.4(12) . . ?
C56 C59 C60A 114.9(11) . . ?
C60B C59 C60A 52.0(11) . . ?
C61 C60A C59 115.8(12) . . ?
C59 C60B C61 118.8(13) . . ?
C64 C61 C60B 117.2(11) . . ?
C64 C61 C60A 116.0(12) . . ?
C60B C61 C60A 51.5(11) . . ?
N12 C62 C63 123.3(10) . . ?
C62 C63 C64 121.4(10) . . ?
C63 C64 C65 115.5(10) . . ?
C63 C64 C61 125.1(10) . . ?
C65 C64 C61 119.4(11) . . ?
C66 C65 C64 119.1(10) . . ?
N12 C66 C65 124.8(10) . . ?
C69A C67A C68A 103(3) . . ?
C69A C67A C70A 128.1(16) . . ?
C68A C67A C70A 129.3(19) . . ?
C69A C68A C67A 137(3) 2 . ?
C67A C69A C68A 121(2) . 2 ?
C69B C67B C68B 127(3) . . ?
C69B C67B C70B 117.9(16) . . ?
C68B C67B C70B 115.4(16) . . ?
C69B C68B C67B 106(2) 2 . ?
C68B C69B C67B 127(2) 2 . ?
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 C3 1.846(12) . ?
Re1 C2 1.891(12) . ?
Re1 C1 1.922(12) . ?
Re1 N1 2.210(8) . ?
Re1 N5 2.221(7) . ?
Re1 N3 2.233(8) . ?
Re2 C5 1.865(13) . ?
Re2 C6 1.879(12) . ?
Re2 C4 1.911(13) . ?
Re2 N2 2.195(8) . ?
Re2 N6 2.235(8) . ?
Re2 N4 2.250(7) . ?
Re3 C35 1.877(13) . ?
Re3 C34 1.896(13) . ?
Re3 C36 1.924(13) . ?
Re3 N11 2.197(8) . ?
Re3 N9 2.198(7) . ?
Re3 N7 2.200(7) . ?
Re4 C37 1.879(11) . ?
Re4 C39 1.918(11) . ?
Re4 C38 1.922(11) . ?
Re4 N8 2.192(7) . ?
Re4 N12 2.198(7) . ?
Re4 N10 2.229(7) . ?
O1 C1 1.151(11) . ?
O2 C2 1.145(12) . ?
O3 C3 1.159(12) . ?
O4 C4 1.141(12) . ?
O5 C5 1.191(12) . ?
O6 C6 1.166(11) . ?
O7 C34 1.164(12) . ?
O8 C35 1.152(12) . ?
O9 C36 1.151(12) . ?
O10 C37 1.175(11) . ?
O11 C38 1.144(10) . ?
O12 C39 1.146(10) . ?
N1 C7 1.340(11) . ?
N1 C8 1.395(11) . ?
N2 C7 1.324(10) . ?
N2 C13 1.390(11) . ?
N3 C14 1.326(10) . ?
N3 C15 1.393(11) . ?
N4 C14 1.322(10) . ?
N4 C20 1.371(11) . ?
N5 C21 1.340(11) . ?
N5 C25 1.378(11) . ?
N6 C33 1.352(12) . ?
N6 C29 1.363(12) . ?
N7 C40 1.345(10) . ?
N7 C41 1.374(10) . ?
N8 C40 1.341(10) . ?
N8 C46 1.398(10) . ?
N9 C47 1.331(10) . ?
N9 C48 1.389(11) . ?
N10 C47 1.368(11) . ?
N10 C53 1.396(10) . ?
N11 C58 1.326(12) . ?
N11 C54 1.337(11) . ?
N12 C66 1.311(11) . ?
N12 C62 1.341(11) . ?
C7 C14 1.428(12) . ?
C8 C9 1.368(12) . ?
C8 C13 1.403(12) . ?
C9 C10 1.372(13) . ?
C10 C11 1.362(13) . ?
C11 C12 1.380(13) . ?
C12 C13 1.394(12) . ?
C15 C16 1.377(11) . ?
C15 C20 1.444(11) . ?
C16 C17 1.354(13) . ?
C17 C18 1.401(14) . ?
C18 C19 1.357(13) . ?
C19 C20 1.372(12) . ?
C21 C22 1.343(12) . ?
C22 C23 1.375(13) . ?
C23 C24 1.334(14) . ?
C23 C26 1.485(13) . ?
C24 C25 1.368(13) . ?
C26 C27 1.491(14) . ?
C27 C28 1.507(15) . ?
C28 C31 1.532(13) . ?
C29 C30 1.354(13) . ?
C30 C31 1.341(13) . ?
C31 C32 1.369(14) . ?
C32 C33 1.366(14) . ?
C40 C47 1.380(12) . ?
C41 C42 1.383(12) . ?
C41 C46 1.406(11) . ?
C42 C43 1.389(13) . ?
C43 C44 1.391(13) . ?
C44 C45 1.381(12) . ?
C45 C46 1.382(11) . ?
C48 C49 1.392(11) . ?
C48 C53 1.408(12) . ?
C49 C50 1.355(13) . ?
C50 C51 1.397(13) . ?
C51 C52 1.361(12) . ?
C52 C53 1.383(12) . ?
C54 C55 1.354(13) . ?
C55 C56 1.374(13) . ?
C56 C57 1.385(13) . ?
C56 C59 1.504(14) . ?
C57 C58 1.351(14) . ?
C59 C60B 1.508(14) . ?
C59 C60A 1.550(13) . ?
C60A C61 1.547(14) . ?
C60B C61 1.539(14) . ?
C61 C64 1.508(13) . ?
C62 C63 1.347(13) . ?
C63 C64 1.383(13) . ?
C64 C65 1.387(13) . ?
C65 C66 1.379(13) . ?
C67A C69A 1.399(17) . ?
C67A C68A 1.402(16) . ?
C67A C70A 1.41(2) . ?
C68A C69A 1.40(4) 2 ?
C69A C68A 1.40(4) 2 ?
C67B C69B 1.410(17) . ?
C67B C68B 1.411(16) . ?
C67B C70B 1.56(3) . ?
C68B C69B 1.29(3) 2 ?
C69B C68B 1.29(3) 2 ?
