#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:11:55 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347593.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_4347593
loop_
_publ_author_name
'Shankar, Bhaskaran'
'Marimuthu, Rajendiran'
'Deval Sathiyashivan, Shankar'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 Spheroid Metallacycles and Metallocavitands with Calixarene- and/or
 Cleft-Shaped Receptors on the Surface.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4537
_journal_page_last               4544
_journal_paper_doi               10.1021/acs.inorgchem.6b00371
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C114 H72 N24 O18 Re6, 4(C3 H6 O), 2(O)'
_chemical_formula_sum            'C126 H96 N24 O24 Re6'
_chemical_formula_weight         3447.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.270(5)
_cell_angle_beta                 91.454(5)
_cell_angle_gamma                105.883(5)
_cell_formula_units_Z            1
_cell_length_a                   14.609(4)
_cell_length_b                   15.011(4)
_cell_length_c                   16.039(5)
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.29
_cell_volume                     3208.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31053
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.310
_diffrn_reflns_theta_min         1.339
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8617
_reflns_number_total             11480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00371_si_002.cif
_cod_data_source_block           Complex2
_cod_original_cell_volume        3208.8(16)
_cod_database_code               4347593
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.894
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.37738(2) 0.14561(2) 0.67709(2) 0.03794(11) Uani 1 1 d . .
Re2 Re 0.12571(2) 0.10286(2) 0.33128(2) 0.03936(11) Uani 1 1 d . .
Re3 Re 0.10662(2) 0.41671(2) 0.69418(2) 0.03912(11) Uani 1 1 d . .
N2 N 0.2300(5) 0.2073(5) 0.2831(4) 0.0381(16) Uani 1 1 d . .
N5 N 0.2133(5) 0.5438(5) 0.6784(4) 0.0400(17) Uani 1 1 d . .
N8 N 0.5116(5) 0.2472(5) 0.6623(5) 0.0399(17) Uani 1 1 d . .
N3 N 0.1077(5) 0.3499(5) 0.5528(4) 0.0397(17) Uani 1 1 d . .
N12 N 0.2496(5) 0.1103(5) 0.4157(4) 0.0414(17) Uani 1 1 d . .
N1 N 0.3521(5) 0.3352(5) 0.2844(4) 0.0365(16) Uani 1 1 d . .
O4 O -0.0129(5) -0.0458(5) 0.4012(5) 0.073(2) Uani 1 1 d . .
N11 N 0.3388(5) 0.1240(5) 0.5387(4) 0.0394(16) Uani 1 1 d . .
N9 N 0.3276(5) 0.2755(5) 0.7065(4) 0.0410(17) Uani 1 1 d . .
N10 N 0.2315(5) 0.3697(5) 0.7132(4) 0.0403(17) Uani 1 1 d . .
C30 C 0.5378(5) 0.4260(5) 0.4537(5) 0.0333(18) Uani 1 1 d . .
N7 N 0.6048(4) 0.3785(5) 0.6363(4) 0.0354(16) Uani 1 1 d . .
N6 N 0.3426(5) 0.6335(4) 0.6394(4) 0.0360(16) Uani 1 1 d . .
N4 N 0.1168(5) 0.2376(5) 0.4276(5) 0.0422(17) Uani 1 1 d . .
O3 O -0.0591(5) 0.4953(6) 0.6612(5) 0.079(2) Uani 1 1 d . .
C32 C 0.5292(5) 0.5461(5) 0.5903(5) 0.0313(18) Uani 1 1 d . .
C31 C 0.5668(5) 0.4730(5) 0.5424(5) 0.0312(17) Uani 1 1 d . .
O9 O 0.4551(6) -0.0302(5) 0.6422(5) 0.082(2) Uani 1 1 d . .
O2 O 0.1226(6) 0.5096(6) 0.8930(5) 0.086(3) Uani 1 1 d . .
O7 O 0.4263(5) 0.1912(6) 0.8744(5) 0.078(2) Uani 1 1 d . .
O1 O -0.0343(6) 0.2328(5) 0.7145(5) 0.082(2) Uani 1 1 d . .
C33 C 0.4433(6) 0.4101(6) 0.3107(5) 0.0379(19) Uani 1 1 d . .
H33A H 0.4415 0.4631 0.2865 0.046 Uiso 1 1 calc R U
H33B H 0.4937 0.3820 0.2844 0.046 Uiso 1 1 calc R U
O8 O 0.1835(5) 0.0138(6) 0.6928(6) 0.099(3) Uani 1 1 d . .
C29 C 0.5720(6) 0.3389(6) 0.4048(5) 0.039(2) Uani 1 1 d . .
H29A H 0.5867 0.3069 0.4471 0.047 Uiso 1 1 calc R U
H29B H 0.5195 0.2908 0.3604 0.047 Uiso 1 1 calc R U
C50 C 0.2538(6) 0.1192(6) 0.5009(5) 0.042(2) Uani 1 1 d . .
H50 H 0.2002 0.1220 0.5328 0.050 Uiso 1 1 calc R U
C12 C 0.3065(6) 0.2752(6) 0.3282(5) 0.041(2) Uani 1 1 d . .
H12 H 0.3281 0.2817 0.3867 0.049 Uiso 1 1 calc R U
C00U C 0.6437(5) 0.4470(6) 0.5889(5) 0.0357(19) Uani 1 1 d . .
H00A H 0.6824 0.4184 0.5448 0.043 Uiso 1 1 calc R U
H00B H 0.6869 0.5076 0.6309 0.043 Uiso 1 1 calc R U
O5 O 0.1439(7) -0.0671(6) 0.1774(5) 0.101(3) Uani 1 1 d . .
C14 C 0.2997(6) 0.3051(6) 0.2019(6) 0.042(2) Uani 1 1 d . .
O6 O -0.0490(6) 0.1059(8) 0.2255(6) 0.112(3) Uani 1 1 d . .
C36 C 0.5993(6) 0.2770(6) 0.7146(6) 0.042(2) Uani 1 1 d . .
C25 C 0.0026(7) 0.4646(7) 0.6733(7) 0.055(3) Uani 1 1 d . .
C34 C 0.5199(6) 0.3095(6) 0.6164(5) 0.039(2) Uani 1 1 d . .
H34 H 0.4709 0.3053 0.5742 0.046 Uiso 1 1 calc R U
C47 C 0.2397(6) 0.2797(6) 0.6878(5) 0.0367(19) Uani 1 1 d . .
H47 H 0.1877 0.2236 0.6588 0.044 Uiso 1 1 calc R U
C35 C 0.6586(5) 0.3619(6) 0.6993(5) 0.0340(18) Uani 1 1 d . .
C27 C 0.1156(6) 0.3906(6) 0.4865(6) 0.047(2) Uani 1 1 d . .
H27 H 0.1174 0.4560 0.4927 0.056 Uiso 1 1 calc R U
C40 C 0.7477(6) 0.4098(6) 0.7431(5) 0.040(2) Uani 1 1 d . .
H40 H 0.7856 0.4670 0.7326 0.048 Uiso 1 1 calc R U
C28 C 0.1088(5) 0.2581(6) 0.5131(5) 0.038(2) Uani 1 1 d . .
H28 H 0.1043 0.2117 0.5434 0.046 Uiso 1 1 calc R U
C9 C 0.3083(6) 0.7006(6) 0.7019(5) 0.0369(19) Uani 1 1 d . .
C11 C 0.2849(6) 0.5433(6) 0.6299(6) 0.042(2) Uani 1 1 d . .
H11 H 0.2947 0.4854 0.5922 0.051 Uiso 1 1 calc R U
C13 C 0.2228(6) 0.2242(6) 0.2009(5) 0.043(2) Uani 1 1 d . .
C24 C 0.0192(7) 0.3017(7) 0.7071(6) 0.050(2) Uani 1 1 d . .
C49 C 0.3394(6) 0.1060(6) 0.3971(6) 0.050(2) Uani 1 1 d . .
H49 H 0.3605 0.0977 0.3405 0.060 Uiso 1 1 calc R U
C55 C 0.4254(7) 0.0367(7) 0.6529(7) 0.054(2) Uani 1 1 d . .
C23 C 0.1163(7) 0.4753(7) 0.8188(7) 0.054(3) Uani 1 1 d . .
C53 C 0.0406(7) 0.0125(7) 0.3776(6) 0.052(2) Uani 1 1 d . .
C37 C 0.6333(6) 0.2375(7) 0.7713(6) 0.050(2) Uani 1 1 d . .
H37 H 0.5953 0.1793 0.7801 0.060 Uiso 1 1 calc R U
C8 C 0.2269(6) 0.6426(6) 0.7263(6) 0.040(2) Uani 1 1 d . .
C26 C 0.1201(6) 0.3251(6) 0.4131(6) 0.045(2) Uani 1 1 d . .
H26 H 0.1250 0.3358 0.3577 0.054 Uiso 1 1 calc R U
C7 C 0.1762(6) 0.6862(6) 0.7891(6) 0.046(2) Uani 1 1 d . .
H7 H 0.1197 0.6484 0.8045 0.055 Uiso 1 1 calc R U
C46 C 0.3796(6) 0.3701(6) 0.7510(6) 0.047(2) Uani 1 1 d . .
H46 H 0.4451 0.3918 0.7746 0.056 Uiso 1 1 calc R U
C10 C 0.3394(6) 0.7993(6) 0.7357(6) 0.045(2) Uani 1 1 d . .
H10 H 0.3928 0.8366 0.7158 0.054 Uiso 1 1 calc R U
C56 C 0.4089(7) 0.1742(7) 0.8011(7) 0.052(2) Uani 1 1 d . .
C5 C 0.2898(6) 0.8440(6) 0.8009(6) 0.043(2) Uani 1 1 d . .
C39 C 0.7822(6) 0.3737(6) 0.8034(5) 0.041(2) Uani 1 1 d . .
C6 C 0.2091(7) 0.7852(7) 0.8288(6) 0.048(2) Uani 1 1 d . .
C38 C 0.7261(6) 0.2856(7) 0.8161(6) 0.048(2) Uani 1 1 d . .
C54 C 0.2545(7) 0.0613(7) 0.6866(6) 0.050(2) Uani 1 1 d . .
C52 C 0.1374(7) -0.0042(7) 0.2386(7) 0.061(3) Uani 1 1 d . .
C42 C 0.9081(8) 0.3821(8) 0.9089(6) 0.061(3) Uani 1 1 d . .
H42 H 0.9694 0.4154 0.9416 0.073 Uiso 1 1 calc R U
C41 C 0.8729(6) 0.4189(7) 0.8541(6) 0.052(2) Uani 1 1 d . .
H41 H 0.9106 0.4790 0.8487 0.062 Uiso 1 1 calc R U
C51 C 0.0163(7) 0.1046(8) 0.2642(7) 0.065(3) Uani 1 1 d . .
C17 C 0.1689(7) 0.2093(8) 0.0553(6) 0.059(3) Uani 1 1 d . .
C48 C 0.3938(6) 0.1151(7) 0.4698(6) 0.049(2) Uani 1 1 d . .
H48 H 0.4589 0.1155 0.4732 0.059 Uiso 1 1 calc R U
C45 C 0.3212(7) 0.4270(7) 0.7553(6) 0.052(2) Uani 1 1 d . .
H45 H 0.3391 0.4956 0.7829 0.063 Uiso 1 1 calc R U
O10 O 0.7066(9) 0.2587(8) 0.5009(7) 0.155(5) Uani 1 1 d . .
C18 C 0.1575(7) 0.1755(7) 0.1277(6) 0.054(2) Uani 1 1 d . .
H18 H 0.1059 0.1202 0.1262 0.064 Uiso 1 1 calc R U
C15 C 0.3124(7) 0.3389(7) 0.1314(6) 0.059(3) Uani 1 1 d . .
H15 H 0.3651 0.3933 0.1329 0.070 Uiso 1 1 calc R U
C1 C 0.1623(7) 0.8333(7) 0.8984(6) 0.055(3) Uani 1 1 d . .
H1 H 0.1080 0.7962 0.9172 0.066 Uiso 1 1 calc R U
C4 C 0.3180(8) 0.9464(7) 0.8425(6) 0.062(3) Uani 1 1 d . .
H4 H 0.3699 0.9860 0.8229 0.074 Uiso 1 1 calc R U
C2 C 0.1953(9) 0.9318(8) 0.9375(7) 0.068(3) Uani 1 1 d . .
H2 H 0.1655 0.9627 0.9850 0.082 Uiso 1 1 calc R U
C19 C 0.0999(8) 0.1655(9) -0.0222(7) 0.085(4) Uani 1 1 d . .
H19 H 0.0450 0.1137 -0.0226 0.102 Uiso 1 1 calc R U
C43 C 0.8538(8) 0.2940(9) 0.9178(7) 0.072(3) Uani 1 1 d . .
H43 H 0.8797 0.2667 0.9558 0.086 Uiso 1 1 calc R U
C16 C 0.2449(8) 0.2906(8) 0.0570(6) 0.061(3) Uani 1 1 d . .
C44 C 0.7668(7) 0.2471(8) 0.8746(7) 0.069(3) Uani 1 1 d . .
H44 H 0.7314 0.1875 0.8827 0.083 Uiso 1 1 calc R U
C22 C 0.2531(9) 0.3239(10) -0.0190(8) 0.093(4) Uani 1 1 d . .
H22 H 0.3052 0.3779 -0.0193 0.112 Uiso 1 1 calc R U
C3 C 0.2751(9) 0.9888(7) 0.9072(7) 0.071(3) Uani 1 1 d . .
H3 H 0.2971 1.0577 0.9339 0.086 Uiso 1 1 calc R U
C58 C 0.7651(11) 0.2180(10) 0.5057(9) 0.090(4) Uani 1 1 d . .
C20 C 0.1101(11) 0.1950(11) -0.0940(8) 0.113(5) Uani 1 1 d . .
H20 H 0.0671 0.1607 -0.1463 0.135 Uiso 1 1 calc R U
C21 C 0.1866(11) 0.2781(12) -0.0890(8) 0.122(6) Uani 1 1 d . .
H21 H 0.1912 0.3027 -0.1373 0.146 Uiso 1 1 calc R U
C57 C 0.7563(13) 0.1481(11) 0.5527(11) 0.149(7) Uani 1 1 d . .
H57A H 0.8127 0.1243 0.5477 0.224 Uiso 1 1 calc R U
H57B H 0.7518 0.1795 0.6148 0.224 Uiso 1 1 calc R U
H57C H 0.6985 0.0932 0.5275 0.224 Uiso 1 1 calc R U
C59 C 0.8491(13) 0.2421(12) 0.4621(13) 0.161(8) Uani 1 1 d . .
H59A H 0.8918 0.2044 0.4705 0.242 Uiso 1 1 calc R U
H59B H 0.8301 0.2262 0.3992 0.242 Uiso 1 1 calc R U
H59C H 0.8826 0.3120 0.4871 0.242 Uiso 1 1 calc R U
O11 O 0.4374 0.1792 0.2231 0.340(10) Uani 1 1 d . U
C60 C 0.4850 0.1599 0.0778 0.324(13) Uani 1 1 d . U
H60A H 0.4763 0.1069 0.0223 0.487 Uiso 1 1 calc R U
H60B H 0.4583 0.2099 0.0686 0.487 Uiso 1 1 calc R U
H60C H 0.5535 0.1889 0.0986 0.487 Uiso 1 1 calc R U
C62 C 0.3980 0.0216 0.1325 0.397(17) Uani 1 1 d . U
H62A H 0.3991 -0.0168 0.0715 0.595 Uiso 1 1 calc R U
H62B H 0.4366 0.0035 0.1720 0.595 Uiso 1 1 calc R U
H62C H 0.3318 0.0085 0.1468 0.595 Uiso 1 1 calc R U
C61 C 0.4360 0.1214 0.1428 0.390(17) Uani 1 1 d . U
O12 O 0.587(3) 0.379(3) 0.046(3) 0.52(2) Uiso 1 1 d . .
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
C55 Re1 C56 90.7(4) . .
C55 Re1 C54 88.4(4) . .
C56 Re1 C54 88.2(4) . .
C55 Re1 N11 93.8(3) . .
C56 Re1 N11 175.5(3) . .
C54 Re1 N11 92.6(3) . .
C55 Re1 N9 177.7(3) . .
C56 Re1 N9 88.6(3) . .
C54 Re1 N9 93.7(3) . .
N11 Re1 N9 86.9(2) . .
C55 Re1 N8 94.9(3) . .
C56 Re1 N8 94.1(3) . .
C54 Re1 N8 175.9(3) . .
N11 Re1 N8 84.9(3) . .
N9 Re1 N8 83.0(3) . .
C52 Re2 C53 88.7(4) . .
C52 Re2 C51 89.6(5) . .
C53 Re2 C51 88.0(4) . .
C52 Re2 N4 172.9(3) . .
C53 Re2 N4 97.8(3) . .
C51 Re2 N4 87.6(4) . .
C52 Re2 N12 94.6(4) . .
C53 Re2 N12 92.1(3) . .
C51 Re2 N12 175.7(4) . .
N4 Re2 N12 88.2(3) . .
C52 Re2 N2 91.8(3) . .
C53 Re2 N2 176.9(3) . .
C51 Re2 N2 95.0(3) . .
N4 Re2 N2 82.0(2) . .
N12 Re2 N2 84.8(3) . .
C25 Re3 C23 92.8(4) . .
C25 Re3 C24 90.8(4) . .
C23 Re3 C24 88.1(4) . .
C25 Re3 N10 175.7(3) . .
C23 Re3 N10 88.9(3) . .
C24 Re3 N10 93.2(3) . .
C25 Re3 N3 91.5(3) . .
C23 Re3 N3 175.3(3) . .
C24 Re3 N3 93.8(3) . .
N10 Re3 N3 86.8(2) . .
C25 Re3 N5 92.4(3) . .
C23 Re3 N5 92.7(3) . .
C24 Re3 N5 176.6(3) . .
N10 Re3 N5 83.5(3) . .
N3 Re3 N5 85.2(2) . .
C12 N2 C13 104.9(7) . .
C12 N2 Re2 126.9(6) . .
C13 N2 Re2 127.8(5) . .
C11 N5 C8 105.6(7) . .
C11 N5 Re3 127.1(5) . .
C8 N5 Re3 126.9(5) . .
C34 N8 C36 105.6(7) . .
C34 N8 Re1 126.0(6) . .
C36 N8 Re1 126.7(5) . .
C28 N3 C27 103.9(7) . .
C28 N3 Re3 125.8(6) . .
C27 N3 Re3 130.1(6) . .
C50 N12 C49 102.4(7) . .
C50 N12 Re2 126.7(6) . .
C49 N12 Re2 130.9(6) . .
C12 N1 C14 107.0(7) . .
C12 N1 C33 128.3(7) . .
C14 N1 C33 124.4(6) . .
C50 N11 C48 103.0(7) . .
C50 N11 Re1 127.0(5) . .
C48 N11 Re1 129.9(6) . .
C47 N9 C46 104.9(7) . .
C47 N9 Re1 127.7(6) . .
C46 N9 Re1 127.3(6) . .
C47 N10 C45 103.7(7) . .
C47 N10 Re3 128.6(6) . .
C45 N10 Re3 127.7(6) . .
C31 C30 C32 119.7(7) . 2_666
C31 C30 C29 120.2(7) . .
C32 C30 C29 119.9(7) 2_666 .
C34 N7 C35 108.1(6) . .
C34 N7 C00U 127.0(7) . .
C35 N7 C00U 123.8(6) . .
C11 N6 C9 107.8(6) . .
C11 N6 C29 128.1(6) . 2_666
C9 N6 C29 124.1(6) . 2_666
C28 N4 C26 102.5(7) . .
C28 N4 Re2 130.2(6) . .
C26 N4 Re2 127.4(6) . .
C31 C32 C30 119.0(7) . 2_666
C31 C32 C33 119.5(7) . 2_666
C30 C32 C33 121.4(7) 2_666 2_666
C30 C31 C32 121.3(7) . .
C30 C31 C00U 119.7(7) . .
C32 C31 C00U 119.0(7) . .
N1 C33 C32 114.5(6) . 2_666
N1 C33 H33A 108.6 . .
C32 C33 H33A 108.6 2_666 .
N1 C33 H33B 108.6 . .
C32 C33 H33B 108.6 2_666 .
H33A C33 H33B 107.6 . .
N6 C29 C30 113.1(6) 2_666 .
N6 C29 H29A 109.0 2_666 .
C30 C29 H29A 109.0 . .
N6 C29 H29B 109.0 2_666 .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N12 C50 N11 115.5(7) . .
N12 C50 H50 122.3 . .
N11 C50 H50 122.3 . .
N2 C12 N1 114.1(8) . .
N2 C12 H12 123.0 . .
N1 C12 H12 123.0 . .
N7 C00U C31 113.5(6) . .
N7 C00U H00A 108.9 . .
C31 C00U H00A 108.9 . .
N7 C00U H00B 108.9 . .
C31 C00U H00B 108.9 . .
H00A C00U H00B 107.7 . .
C15 C14 N1 132.4(8) . .
C15 C14 C13 122.2(8) . .
N1 C14 C13 105.4(7) . .
C37 C36 N8 131.4(8) . .
C37 C36 C35 120.3(8) . .
N8 C36 C35 108.3(7) . .
O3 C25 Re3 178.7(9) . .
N8 C34 N7 112.8(7) . .
N8 C34 H34 123.6 . .
N7 C34 H34 123.6 . .
N10 C47 N9 114.0(7) . .
N10 C47 H47 123.0 . .
N9 C47 H47 123.0 . .
C40 C35 N7 132.8(7) . .
C40 C35 C36 122.0(7) . .
N7 C35 C36 105.2(7) . .
C26 C27 N3 109.2(8) . .
C26 C27 H27 125.4 . .
N3 C27 H27 125.4 . .
C35 C40 C39 118.7(8) . .
C35 C40 H40 120.6 . .
C39 C40 H40 120.6 . .
N4 C28 N3 114.1(7) . .
N4 C28 H28 123.0 . .
N3 C28 H28 123.0 . .
C10 C9 N6 132.1(7) . .
C10 C9 C8 123.3(7) . .
N6 C9 C8 104.6(7) . .
N5 C11 N6 112.9(7) . .
N5 C11 H11 123.5 . .
N6 C11 H11 123.5 . .
C18 C13 C14 120.5(8) . .
C18 C13 N2 131.0(8) . .
C14 C13 N2 108.6(7) . .
O1 C24 Re3 179.3(10) . .
C48 C49 N12 110.8(8) . .
C48 C49 H49 124.6 . .
N12 C49 H49 124.6 . .
O9 C55 Re1 176.7(9) . .
O2 C23 Re3 179.3(10) . .
O4 C53 Re2 176.3(8) . .
C36 C37 C38 118.1(8) . .
C36 C37 H37 120.9 . .
C38 C37 H37 120.9 . .
C7 C8 N5 131.2(8) . .
C7 C8 C9 119.7(8) . .
N5 C8 C9 109.1(7) . .
C27 C26 N4 110.4(8) . .
C27 C26 H26 124.8 . .
N4 C26 H26 124.8 . .
C6 C7 C8 118.6(8) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C45 C46 N9 108.0(8) . .
C45 C46 H46 126.0 . .
N9 C46 H46 126.0 . .
C9 C10 C5 117.4(8) . .
C9 C10 H10 121.3 . .
C5 C10 H10 121.3 . .
O7 C56 Re1 179.1(9) . .
C10 C5 C4 122.0(9) . .
C10 C5 C6 119.7(7) . .
C4 C5 C6 118.2(8) . .
C40 C39 C41 123.5(8) . .
C40 C39 C38 120.1(8) . .
C41 C39 C38 116.4(8) . .
C7 C6 C5 121.1(8) . .
C7 C6 C1 120.8(9) . .
C5 C6 C1 118.1(8) . .
C37 C38 C39 120.5(8) . .
C37 C38 C44 121.0(9) . .
C39 C38 C44 118.5(8) . .
O8 C54 Re1 179.0(11) . .
O5 C52 Re2 175.5(10) . .
C41 C42 C43 119.0(10) . .
C41 C42 H42 120.5 . .
C43 C42 H42 120.5 . .
C42 C41 C39 123.7(10) . .
C42 C41 H41 118.2 . .
C39 C41 H41 118.2 . .
O6 C51 Re2 179.1(11) . .
C18 C17 C16 121.2(9) . .
C18 C17 C19 121.4(10) . .
C16 C17 C19 117.4(9) . .
C49 C48 N11 108.2(8) . .
C49 C48 H48 125.9 . .
N11 C48 H48 125.9 . .
C46 C45 N10 109.4(8) . .
C46 C45 H45 125.3 . .
N10 C45 H45 125.3 . .
C13 C18 C17 118.2(9) . .
C13 C18 H18 120.9 . .
C17 C18 H18 120.9 . .
C14 C15 C16 117.6(9) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C2 C1 C6 120.5(10) . .
C2 C1 H1 119.7 . .
C6 C1 H1 119.7 . .
C3 C4 C5 122.6(10) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C1 C2 C3 120.1(9) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C20 C19 C17 122.8(12) . .
C20 C19 H19 118.6 . .
C17 C19 H19 118.6 . .
C44 C43 C42 121.8(10) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C15 C16 C17 120.4(8) . .
C15 C16 C22 120.3(10) . .
C17 C16 C22 119.3(9) . .
C43 C44 C38 120.5(10) . .
C43 C44 H44 119.8 . .
C38 C44 H44 119.8 . .
C21 C22 C16 119.6(11) . .
C21 C22 H22 120.2 . .
C16 C22 H22 120.2 . .
C4 C3 C2 120.4(10) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
O10 C58 C59 116.8(17) . .
O10 C58 C57 123.7(17) . .
C59 C58 C57 119.4(15) . .
C19 C20 C21 117.9(12) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
C22 C21 C20 122.9(11) . .
C22 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O11 C61 C62 113.905(13) . .
O11 C61 C60 120.672(19) . .
C62 C61 C60 124.597(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C55 1.893(10) .
Re1 C56 1.921(11) .
Re1 C54 1.932(9) .
Re1 N11 2.181(7) .
Re1 N9 2.190(6) .
Re1 N8 2.198(6) .
Re2 C52 1.888(11) .
Re2 C53 1.913(10) .
Re2 C51 1.914(11) .
Re2 N4 2.189(7) .
Re2 N12 2.191(7) .
Re2 N2 2.202(6) .
Re3 C25 1.912(11) .
Re3 C23 1.913(11) .
Re3 C24 1.917(9) .
Re3 N10 2.173(7) .
Re3 N3 2.193(7) .
Re3 N5 2.194(7) .
N2 C12 1.308(10) .
N2 C13 1.421(10) .
N5 C11 1.320(10) .
N5 C8 1.409(10) .
N8 C34 1.334(10) .
N8 C36 1.398(10) .
N3 C28 1.341(9) .
N3 C27 1.367(10) .
N12 C50 1.330(10) .
N12 C49 1.366(10) .
N1 C12 1.350(10) .
N1 C14 1.393(10) .
N1 C33 1.444(10) .
O4 C53 1.165(10) .
N11 C50 1.344(10) .
N11 C48 1.378(10) .
N9 C47 1.334(10) .
N9 C46 1.372(10) .
N10 C47 1.330(9) .
N10 C45 1.381(11) .
C30 C31 1.383(11) .
C30 C32 1.413(11) 2_666
C30 C29 1.530(10) .
N7 C34 1.339(10) .
N7 C35 1.384(9) .
N7 C00U 1.457(9) .
N6 C11 1.348(10) .
N6 C9 1.405(9) .
N6 C29 1.471(9) 2_666
N4 C28 1.329(10) .
N4 C26 1.389(10) .
O3 C25 1.155(11) .
C32 C31 1.395(10) .
C32 C30 1.413(11) 2_666
C32 C33 1.523(10) 2_666
C31 C00U 1.531(10) .
O9 C55 1.169(10) .
O2 C23 1.138(11) .
O7 C56 1.133(11) .
O1 C24 1.153(10) .
C33 C32 1.523(10) 2_666
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O8 C54 1.113(10) .
C29 N6 1.471(9) 2_666
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C50 H50 0.9500 .
C12 H12 0.9500 .
C00U H00A 0.9900 .
C00U H00B 0.9900 .
O5 C52 1.169(11) .
C14 C15 1.369(12) .
C14 C13 1.407(11) .
O6 C51 1.133(11) .
C36 C37 1.372(11) .
C36 C35 1.423(10) .
C34 H34 0.9500 .
C47 H47 0.9500 .
C35 C40 1.359(11) .
C27 C26 1.307(11) .
C27 H27 0.9500 .
C40 C39 1.386(11) .
C40 H40 0.9500 .
C28 H28 0.9500 .
C9 C10 1.355(11) .
C9 C8 1.409(11) .
C11 H11 0.9500 .
C13 C18 1.369(12) .
C49 C48 1.345(12) .
C49 H49 0.9500 .
C37 C38 1.408(12) .
C37 H37 0.9500 .
C8 C7 1.379(11) .
C26 H26 0.9500 .
C7 C6 1.369(12) .
C7 H7 0.9500 .
C46 C45 1.353(12) .
C46 H46 0.9500 .
C10 C5 1.400(11) .
C10 H10 0.9500 .
C5 C4 1.416(12) .
C5 C6 1.436(12) .
C39 C41 1.415(12) .
C39 C38 1.426(12) .
C6 C1 1.437(12) .
C38 C44 1.433(12) .
C42 C41 1.328(12) .
C42 C43 1.394(14) .
C42 H42 0.9500 .
C41 H41 0.9500 .
C17 C18 1.395(12) .
C17 C16 1.401(13) .
C17 C19 1.442(13) .
C48 H48 0.9500 .
C45 H45 0.9500 .
O10 C58 1.191(14) .
C18 H18 0.9500 .
C15 C16 1.399(13) .
C15 H15 0.9500 .
C1 C2 1.362(13) .
C1 H1 0.9500 .
C4 C3 1.317(13) .
C4 H4 0.9500 .
C2 C3 1.435(15) .
C2 H2 0.9500 .
C19 C20 1.349(15) .
C19 H19 0.9500 .
C43 C44 1.329(14) .
C43 H43 0.9500 .
C16 C22 1.444(14) .
C44 H44 0.9500 .
C22 C21 1.341(15) .
C22 H22 0.9500 .
C3 H3 0.9500 .
C58 C59 1.44(2) .
C58 C57 1.445(19) .
C20 C21 1.409(17) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
O11 C61 1.3180(3) .
C60 C61 1.4501(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C62 C61 1.4047(4) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
