#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341485.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_4341485
loop_
_publ_author_name
'Shankar, Bhaskaran'
'Elumalai, Palani'
'Deval Sathiyashivan, Shankar'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 Spheroid metallocavitands with eight calixarene-shaped receptors on the
 surface.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10018
_journal_page_last               10020
_journal_paper_doi               10.1021/ic5014895
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C108 H66 N30 O18 Re6, 4(C3 H6 O)'
_chemical_formula_sum            'C120 H90 N30 O22 Re6'
_chemical_formula_weight         3421.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.158(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6698(5)
_cell_length_b                   25.8978(7)
_cell_length_c                   15.7823(6)
_cell_measurement_reflns_used    34212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.09
_cell_volume                     6181.8(4)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2011)'
_computing_data_collection       'CrysAlis RED (Oxford, 2011)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84951
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_T_max  0.3986
_exptl_absorpt_correction_T_min  0.2607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         6.779
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     802
_refine_ls_number_reflns         12614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+74.7166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                10143
_reflns_number_total             12614
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5014895_si_007.cif
_cod_data_source_block           2
_cod_original_cell_volume        6181.8(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4341485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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
Re1 Re 1.03902(3) -0.159753(16) 0.82790(3) 0.03833(12) Uani 1 1 d .
Re2 Re 1.36298(3) -0.023548(18) 0.82282(3) 0.05131(15) Uani 1 1 d .
Re3 Re 0.73558(3) 0.208066(17) 0.43114(3) 0.04544(14) Uani 1 1 d .
N1 N 1.1951(6) -0.0891(3) 0.8201(6) 0.046(2) Uani 1 1 d .
N2 N 1.1149(6) -0.0892(3) 0.8320(6) 0.041(2) Uani 1 1 d .
N3 N 1.2313(6) -0.0428(3) 0.8334(6) 0.042(2) Uani 1 1 d .
N4 N 1.2916(6) 0.0386(3) 0.7411(6) 0.043(2) Uani 1 1 d .
N5 N 1.1852(5) 0.0794(3) 0.6408(5) 0.0357(19) Uani 1 1 d .
N6 N 0.8666(6) -0.0560(3) 0.6464(6) 0.0375(19) Uani 1 1 d .
N7 N 0.9329(6) -0.1123(3) 0.7476(6) 0.040(2) Uani 1 1 d .
N8 N 0.6639(6) 0.0647(4) 0.3013(7) 0.050(2) Uani 1 1 d .
N9 N 0.6945(7) 0.1119(4) 0.3118(7) 0.057(3) Uani 1 1 d .
N10 N 0.6976(6) 0.1315(4) 0.3911(7) 0.054(3) Uani 1 1 d .
N11 N 0.8207(7) 0.1677(4) 0.5454(6) 0.047(2) Uani 1 1 d .
N12 N 0.9182(6) 0.1098(3) 0.6197(5) 0.0379(19) Uani 1 1 d .
N13 N 0.9340(5) 0.1768(3) 0.2980(6) 0.0375(19) Uani 1 1 d .
N14 N 0.8534(6) 0.1772(3) 0.3087(6) 0.039(2) Uani 1 1 d .
N15 N 0.8532(6) 0.1979(3) 0.3863(6) 0.040(2) Uani 1 1 d .
O1 O 0.6203(7) 0.2471(5) 0.2552(7) 0.097(4) Uani 1 1 d .
O2 O 1.5434(7) 0.0125(5) 0.8079(11) 0.121(5) Uani 1 1 d .
O3 O 1.4457(10) -0.1195(5) 0.9226(11) 0.140(6) Uani 1 1 d .
O4 O 1.4020(9) 0.0338(5) 0.9970(8) 0.110(5) Uani 1 1 d .
O5 O 0.9246(9) -0.2576(4) 0.8122(8) 0.095(4) Uani 1 1 d .
O6 O 1.0008(10) -0.1402(4) 1.0046(7) 0.097(4) Uani 1 1 d .
O7 O 1.2000(9) -0.2182(6) 0.9321(9) 0.124(5) Uani 1 1 d .
O8 O 0.7802(10) 0.3200(4) 0.4889(8) 0.104(4) Uani 1 1 d .
O9 O 0.5715(9) 0.2244(5) 0.4983(8) 0.100(4) Uani 1 1 d .
O10 O 1.2902(10) 0.1142(6) 0.5045(10) 0.123(5) Uani 1 1 d .
O11 O 0.798(2) 0.0588(11) 0.748(2) 0.240(13) Uani 1 1 d .
C1 C 1.2404(9) 0.1702(4) 0.6784(8) 0.052(3) Uani 1 1 d .
H1 H 1.1956 0.1876 0.6356 0.063 Uiso 1 1 calc R
C2 C 1.3080(11) 0.1964(5) 0.7358(10) 0.070(4) Uani 1 1 d .
H2 H 1.3091 0.2330 0.7333 0.083 Uiso 1 1 calc R
C3 C 1.3745(10) 0.1712(5) 0.7970(10) 0.070(4) Uani 1 1 d .
H3 H 1.4208 0.1908 0.8339 0.084 Uiso 1 1 calc R
C4 C 1.3746(9) 0.1199(5) 0.8051(9) 0.062(4) Uani 1 1 d .
H4 H 1.4192 0.1030 0.8488 0.075 Uiso 1 1 calc R
C5 C 1.3076(7) 0.0914(4) 0.7480(7) 0.042(2) Uani 1 1 d .
C6 C 1.2422(7) 0.1175(4) 0.6871(7) 0.041(2) Uani 1 1 d .
C7 C 1.2186(6) 0.0341(4) 0.6753(7) 0.036(2) Uani 1 1 d .
H7 H 1.1926 0.0018 0.6548 0.044 Uiso 1 1 calc R
C8 C 1.1127(7) 0.0889(4) 0.5641(7) 0.036(2) Uani 1 1 d .
H8A H 1.1372 0.1013 0.5159 0.044 Uiso 1 1 calc R
H8B H 1.0754 0.1169 0.5778 0.044 Uiso 1 1 calc R
C9 C 1.0547(6) 0.0421(4) 0.5318(6) 0.032(2) Uani 1 1 d .
C10 C 0.9837(6) 0.0314(4) 0.5680(6) 0.033(2) Uani 1 1 d .
C11 C 0.9708(7) 0.0634(4) 0.6439(7) 0.040(2) Uani 1 1 d .
H11A H 0.9424 0.0415 0.6801 0.048 Uiso 1 1 calc R
H11B H 1.0297 0.0734 0.6810 0.048 Uiso 1 1 calc R
C12 C 0.9288(6) -0.0105(4) 0.5356(6) 0.032(2) Uani 1 1 d .
C13 C 0.8480(7) -0.0209(4) 0.5708(7) 0.039(2) Uani 1 1 d .
H13A H 0.8262 0.0124 0.5880 0.046 Uiso 1 1 calc R
H13B H 0.8003 -0.0359 0.5231 0.046 Uiso 1 1 calc R
C14 C 0.6452(7) 0.0516(4) 0.3782(9) 0.053(3) Uani 1 1 d .
C15 C 0.6644(9) 0.0911(5) 0.4328(9) 0.059(3) Uani 1 1 d .
C16 C 0.6503(10) 0.0906(6) 0.5164(11) 0.070(4) Uani 1 1 d .
H16 H 0.6640 0.1198 0.5540 0.084 Uiso 1 1 calc R
C17 C 0.6161(10) 0.0466(6) 0.5421(11) 0.073(4) Uani 1 1 d .
H17 H 0.6061 0.0443 0.5988 0.087 Uiso 1 1 calc R
C18 C 0.5957(11) 0.0042(6) 0.4831(13) 0.081(5) Uani 1 1 d .
H18 H 0.5709 -0.0260 0.5012 0.097 Uiso 1 1 calc R
C19 C 0.6098(10) 0.0050(6) 0.4038(12) 0.075(4) Uani 1 1 d .
H19 H 0.5969 -0.0241 0.3658 0.090 Uiso 1 1 calc R
C26 C 0.6645(9) 0.2342(6) 0.3210(9) 0.059(3) Uani 1 1 d .
C27 C 0.7666(11) 0.2784(5) 0.4682(9) 0.066(4) Uani 1 1 d .
C28 C 0.8644(7) 0.1242(4) 0.5420(7) 0.042(3) Uani 1 1 d .
H28 H 0.8582 0.1049 0.4895 0.051 Uiso 1 1 calc R
C29 C 0.9082(9) 0.1482(4) 0.6791(8) 0.053(3) Uani 1 1 d .
C30 C 0.8455(9) 0.1828(5) 0.6323(8) 0.056(3) Uani 1 1 d .
C31 C 1.1070(10) 0.0617(5) 0.9057(9) 0.060(3) Uani 1 1 d .
H31 H 1.1081 0.0969 0.9225 0.072 Uiso 1 1 calc R
C32 C 1.0330(11) 0.0321(5) 0.9061(9) 0.069(4) Uani 1 1 d .
H32 H 0.9860 0.0478 0.9244 0.083 Uiso 1 1 calc R
C33 C 1.0251(9) -0.0194(5) 0.8807(8) 0.054(3) Uani 1 1 d .
H33 H 0.9737 -0.0392 0.8795 0.065 Uiso 1 1 calc R
C34 C 1.1767(9) 0.0422(4) 0.8826(8) 0.050(3) Uani 1 1 d .
H34 H 1.2273 0.0627 0.8839 0.060 Uiso 1 1 calc R
C35 C 1.0985(8) -0.0402(4) 0.8568(7) 0.042(3) Uani 1 1 d .
C36 C 1.1720(8) -0.0105(4) 0.8561(7) 0.046(3) Uani 1 1 d .
C38 C 0.9679(10) -0.2215(5) 0.8183(9) 0.059(3) Uani 1 1 d .
C39 C 1.1403(9) -0.1962(5) 0.8920(8) 0.061(3) Uani 1 1 d .
C40 C 1.0140(10) -0.1460(4) 0.9379(8) 0.055(3) Uani 1 1 d .
C41 C 1.4760(9) -0.0019(6) 0.8118(12) 0.076(5) Uani 1 1 d .
C42 C 1.3873(9) 0.0126(5) 0.9325(10) 0.069(4) Uani 1 1 d .
C44 C 0.8220(13) 0.2252(6) 0.6738(9) 0.092(6) Uani 1 1 d .
H44 H 0.7801 0.2496 0.6426 0.110 Uiso 1 1 calc R
C45 C 0.860(2) 0.2308(7) 0.7590(12) 0.147(12) Uani 1 1 d .
H45 H 0.8417 0.2589 0.7889 0.176 Uiso 1 1 calc R
C46 C 0.9238(18) 0.1983(7) 0.8061(10) 0.125(9) Uani 1 1 d .
H46 H 0.9526 0.2061 0.8655 0.150 Uiso 1 1 calc R
C47 C 0.9470(14) 0.1538(6) 0.7678(9) 0.090(6) Uani 1 1 d .
H47 H 0.9869 0.1290 0.8006 0.108 Uiso 1 1 calc R
C48 C 0.9398(7) -0.0825(4) 0.6821(6) 0.034(2) Uani 1 1 d .
H48 H 0.9920 -0.0802 0.6623 0.040 Uiso 1 1 calc R
C49 C 0.8049(8) -0.0696(4) 0.6920(9) 0.050(3) Uani 1 1 d .
C50 C 0.8481(8) -0.1052(4) 0.7567(8) 0.046(3) Uani 1 1 d .
C51 C 0.8045(10) -0.1261(6) 0.8146(10) 0.069(4) Uani 1 1 d .
H51 H 0.8329 -0.1504 0.8581 0.082 Uiso 1 1 calc R
C52 C 0.7198(12) -0.1109(8) 0.8074(14) 0.106(7) Uani 1 1 d .
H52 H 0.6888 -0.1242 0.8470 0.127 Uiso 1 1 calc R
C53 C 0.6778(12) -0.0760(8) 0.7423(15) 0.114(8) Uani 1 1 d .
H53 H 0.6187 -0.0661 0.7391 0.137 Uiso 1 1 calc R
C54 C 0.7180(10) -0.0556(6) 0.6836(12) 0.082(5) Uani 1 1 d .
H54 H 0.6878 -0.0328 0.6386 0.098 Uiso 1 1 calc R
C56 C 1.4158(10) -0.0837(6) 0.8870(12) 0.084(5) Uani 1 1 d .
C57 C 0.9889(7) 0.1974(4) 0.3705(7) 0.039(2) Uani 1 1 d .
C58 C 0.6332(10) 0.2170(6) 0.4743(10) 0.068(4) Uani 1 1 d .
C59 C 0.9388(7) 0.2116(4) 0.4253(7) 0.041(3) Uani 1 1 d .
C60 C 0.9762(9) 0.2381(5) 0.5054(8) 0.056(3) Uani 1 1 d .
H60 H 0.9421 0.2482 0.5443 0.067 Uiso 1 1 calc R
C61 C 1.0648(9) 0.2481(5) 0.5224(9) 0.064(4) Uani 1 1 d .
H61 H 1.0930 0.2654 0.5755 0.077 Uiso 1 1 calc R
C62 C 1.1150(9) 0.2345(6) 0.4666(10) 0.070(4) Uani 1 1 d .
H62 H 1.1759 0.2433 0.4824 0.084 Uiso 1 1 calc R
C63 C 1.0816(8) 0.2088(5) 0.3895(9) 0.057(3) Uani 1 1 d .
H63 H 1.1169 0.1993 0.3514 0.069 Uiso 1 1 calc R
C64 C 1.3512(12) 0.1428(6) 0.5063(13) 0.082(5) Uani 1 1 d .
C65 C 1.3490(17) 0.1778(10) 0.4319(17) 0.156(11) Uani 1 1 d .
H65A H 1.2928 0.1736 0.3872 0.234 Uiso 1 1 calc R
H65B H 1.3980 0.1694 0.4063 0.234 Uiso 1 1 calc R
H65C H 1.3548 0.2136 0.4527 0.234 Uiso 1 1 calc R
C66 C 1.4318(13) 0.1422(9) 0.5808(15) 0.111(7) Uani 1 1 d .
H66A H 1.4246 0.1166 0.6243 0.167 Uiso 1 1 calc R
H66B H 1.4408 0.1764 0.6081 0.167 Uiso 1 1 calc R
H66C H 1.4831 0.1330 0.5594 0.167 Uiso 1 1 calc R
C67 C 0.756(3) 0.072(2) 0.801(3) 0.21(2) Uani 1 1 d .
C68 C 0.700(4) 0.1176(17) 0.801(4) 0.29(3) Uani 1 1 d .
H68A H 0.6989 0.1390 0.7493 0.428 Uiso 1 1 calc R
H68B H 0.7233 0.1379 0.8542 0.428 Uiso 1 1 calc R
H68C H 0.6395 0.1064 0.7985 0.428 Uiso 1 1 calc R
C69 C 0.771(2) 0.0433(18) 0.889(2) 0.25(2) Uani 1 1 d .
H69A H 0.8181 0.0179 0.8948 0.376 Uiso 1 1 calc R
H69B H 0.7160 0.0257 0.8917 0.376 Uiso 1 1 calc R
H69C H 0.7874 0.0681 0.9378 0.376 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
C39 Re1 C40 87.1(6) . .
C39 Re1 C38 90.9(6) . .
C40 Re1 C38 88.6(6) . .
C39 Re1 N2 91.6(5) . .
C40 Re1 N2 93.2(5) . .
C38 Re1 N2 177.0(5) . .
C39 Re1 N13 92.9(5) . 3_756
C40 Re1 N13 178.9(5) . 3_756
C38 Re1 N13 90.4(5) . 3_756
N2 Re1 N13 87.8(3) . 3_756
C39 Re1 N7 173.2(5) . .
C40 Re1 N7 96.7(4) . .
C38 Re1 N7 94.8(5) . .
N2 Re1 N7 82.6(3) . .
N13 Re1 N7 83.4(3) 3_756 .
C41 Re2 C42 88.2(7) . .
C41 Re2 C56 90.3(7) . .
C42 Re2 C56 87.8(7) . .
C41 Re2 N8 91.6(6) . 3_756
C42 Re2 N8 179.7(5) . 3_756
C56 Re2 N8 91.9(6) . 3_756
C41 Re2 N3 176.1(5) . .
C42 Re2 N3 90.6(5) . .
C56 Re2 N3 93.5(6) . .
N8 Re2 N3 89.6(3) 3_756 .
C41 Re2 N4 94.3(5) . .
C42 Re2 N4 97.2(5) . .
C56 Re2 N4 173.3(5) . .
N8 Re2 N4 83.1(3) 3_756 .
N3 Re2 N4 82.2(3) . .
C58 Re3 C26 86.4(6) . .
C58 Re3 C27 86.9(7) . .
C26 Re3 C27 89.0(6) . .
C58 Re3 N10 91.3(6) . .
C26 Re3 N10 90.5(5) . .
C27 Re3 N10 178.2(5) . .
C58 Re3 N15 178.4(5) . .
C26 Re3 N15 95.1(4) . .
C27 Re3 N15 92.6(5) . .
N10 Re3 N15 89.2(3) . .
C58 Re3 N11 98.7(5) . .
C26 Re3 N11 171.1(5) . .
C27 Re3 N11 98.6(5) . .
N10 Re3 N11 82.1(4) . .
N15 Re3 N11 79.9(3) . .
N2 N1 N3 111.4(9) . .
N1 N2 C35 107.3(9) . .
N1 N2 Re1 122.1(7) . .
C35 N2 Re1 130.1(8) . .
N1 N3 C36 107.7(9) . .
N1 N3 Re2 125.0(7) . .
C36 N3 Re2 127.3(7) . .
C7 N4 C5 104.3(8) . .
C7 N4 Re2 126.9(7) . .
C5 N4 Re2 128.7(7) . .
C7 N5 C6 106.0(8) . .
C7 N5 C8 128.8(8) . .
C6 N5 C8 124.8(8) . .
C48 N6 C49 106.7(8) . .
C48 N6 C13 129.1(8) . .
C49 N6 C13 124.1(9) . .
C48 N7 C50 106.4(9) . .
C48 N7 Re1 125.3(7) . .
C50 N7 Re1 128.2(7) . .
N9 N8 C14 106.0(10) . .
N9 N8 Re2 123.4(8) . 3_756
C14 N8 Re2 130.2(8) . 3_756
N10 N9 N8 113.3(10) . .
N9 N10 C15 103.1(10) . .
N9 N10 Re3 124.9(8) . .
C15 N10 Re3 131.8(9) . .
C28 N11 C30 105.4(9) . .
C28 N11 Re3 125.3(7) . .
C30 N11 Re3 129.1(7) . .
C28 N12 C29 105.1(9) . .
C28 N12 C11 130.2(9) . .
C29 N12 C11 124.5(9) . .
N14 N13 C57 107.9(9) . .
N14 N13 Re1 122.6(6) . 3_756
C57 N13 Re1 128.3(7) . 3_756
N13 N14 N15 110.6(8) . .
N14 N15 C59 106.3(9) . .
N14 N15 Re3 123.7(7) . .
C59 N15 Re3 129.9(7) . .
C6 C1 C2 115.5(12) . .
C6 C1 H1 122.2 . .
C2 C1 H1 122.2 . .
C1 C2 C3 122.5(12) . .
C1 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
C4 C3 C2 121.2(12) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 118.7(13) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 N4 109.9(9) . .
C6 C5 C4 118.9(10) . .
N4 C5 C4 131.2(11) . .
C1 C6 C5 123.2(10) . .
C1 C6 N5 130.9(11) . .
C5 C6 N5 105.9(9) . .
N4 C7 N5 113.9(8) . .
N4 C7 H7 123.0 . .
N5 C7 H7 123.0 . .
N5 C8 C9 114.5(7) . .
N5 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
N5 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C10 C9 C12 120.6(9) . 3_756
C10 C9 C8 119.4(9) . .
C12 C9 C8 120.0(9) 3_756 .
C12 C10 C9 118.9(9) . .
C12 C10 C11 121.3(9) . .
C9 C10 C11 119.8(9) . .
N12 C11 C10 115.5(8) . .
N12 C11 H11A 108.4 . .
C10 C11 H11A 108.4 . .
N12 C11 H11B 108.4 . .
C10 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C10 C12 C9 120.5(9) . 3_756
C10 C12 C13 119.4(9) . .
C9 C12 C13 120.0(9) 3_756 .
N6 C13 C12 113.3(8) . .
N6 C13 H13A 108.9 . .
C12 C13 H13A 108.9 . .
N6 C13 H13B 108.9 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C15 C14 N8 108.8(11) . .
C15 C14 C19 120.6(14) . .
N8 C14 C19 130.5(13) . .
C14 C15 C16 123.0(14) . .
C14 C15 N10 108.8(12) . .
C16 C15 N10 128.2(13) . .
C17 C16 C15 117.5(15) . .
C17 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C16 C17 C18 119.2(15) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 122.9(16) . .
C19 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C18 C19 C14 116.8(16) . .
C18 C19 H19 121.6 . .
C14 C19 H19 121.6 . .
O1 C26 Re3 176.2(14) . .
O8 C27 Re3 176.4(15) . .
N11 C28 N12 113.9(9) . .
N11 C28 H28 123.1 . .
N12 C28 H28 123.1 . .
C47 C29 C30 122.1(12) . .
C47 C29 N12 131.0(11) . .
C30 C29 N12 106.8(10) . .
C44 C30 N11 131.1(12) . .
C44 C30 C29 120.1(12) . .
N11 C30 C29 108.7(10) . .
C34 C31 C32 122.3(12) . .
C34 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C33 C32 C31 122.6(13) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C32 C33 C35 115.3(13) . .
C32 C33 H33 122.4 . .
C35 C33 H33 122.4 . .
C31 C34 C36 117.3(12) . .
C31 C34 H34 121.3 . .
C36 C34 H34 121.3 . .
N2 C35 C36 106.9(10) . .
N2 C35 C33 131.2(11) . .
C36 C35 C33 121.9(10) . .
N3 C36 C35 106.7(10) . .
N3 C36 C34 132.6(12) . .
C35 C36 C34 120.5(11) . .
O5 C38 Re1 178.9(14) . .
O7 C39 Re1 178.3(15) . .
O6 C40 Re1 176.6(11) . .
O2 C41 Re2 177.1(16) . .
O4 C42 Re2 179.7(16) . .
C45 C44 C30 117.7(15) . .
C45 C44 H44 121.2 . .
C30 C44 H44 121.2 . .
C44 C45 C46 123.5(15) . .
C44 C45 H45 118.3 . .
C46 C45 H45 118.3 . .
C45 C46 C47 120.7(16) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C29 C47 C46 115.7(14) . .
C29 C47 H47 122.2 . .
C46 C47 H47 122.2 . .
N7 C48 N6 113.3(9) . .
N7 C48 H48 123.3 . .
N6 C48 H48 123.3 . .
C54 C49 N6 133.1(12) . .
C54 C49 C50 121.0(11) . .
N6 C49 C50 105.9(9) . .
N7 C50 C51 131.9(11) . .
N7 C50 C49 107.6(9) . .
C51 C50 C49 120.5(11) . .
C52 C51 C50 118.0(13) . .
C52 C51 H51 121.0 . .
C50 C51 H51 121.0 . .
C51 C52 C53 120.7(14) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C54 C53 C52 122.7(15) . .
C54 C53 H53 118.6 . .
C52 C53 H53 118.6 . .
C53 C54 C49 117.1(15) . .
C53 C54 H54 121.5 . .
C49 C54 H54 121.5 . .
O3 C56 Re2 178.1(17) . .
N13 C57 C59 107.5(9) . .
N13 C57 C63 130.2(11) . .
C59 C57 C63 122.1(10) . .
O9 C58 Re3 177.0(13) . .
C57 C59 N15 107.7(9) . .
C57 C59 C60 121.5(11) . .
N15 C59 C60 130.7(11) . .
C61 C60 C59 115.2(12) . .
C61 C60 H60 122.4 . .
C59 C60 H60 122.4 . .
C60 C61 C62 123.2(12) . .
C60 C61 H61 118.4 . .
C62 C61 H61 118.4 . .
C63 C62 C61 123.2(13) . .
C63 C62 H62 118.4 . .
C61 C62 H62 118.4 . .
C62 C63 C57 114.7(13) . .
C62 C63 H63 122.7 . .
C57 C63 H63 122.7 . .
O10 C64 C65 120(2) . .
O10 C64 C66 121.1(19) . .
C65 C64 C66 118.4(17) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O11 C67 C68 130(5) . .
O11 C67 C69 120(6) . .
C68 C67 C69 110(4) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C39 1.895(13) .
Re1 C40 1.911(13) .
Re1 C38 1.932(13) .
Re1 N2 2.173(9) .
Re1 N13 2.182(9) 3_756
Re1 N7 2.187(9) .
Re2 C41 1.908(16) .
Re2 C42 1.916(15) .
Re2 C56 1.922(14) .
Re2 N8 2.172(10) 3_756
Re2 N3 2.171(9) .
Re2 N4 2.179(9) .
Re3 C58 1.914(13) .
Re3 C26 1.926(14) .
Re3 C27 1.935(14) .
Re3 N10 2.118(11) .
Re3 N15 2.157(9) .
Re3 N11 2.206(9) .
N1 N2 1.318(13) .
N1 N3 1.320(12) .
N2 C35 1.372(13) .
N3 C36 1.365(15) .
N4 C7 1.333(12) .
N4 C5 1.390(13) .
N5 C7 1.341(12) .
N5 C6 1.402(13) .
N5 C8 1.448(12) .
N6 C48 1.330(12) .
N6 C49 1.394(14) .
N6 C13 1.467(12) .
N7 C48 1.317(12) .
N7 C50 1.386(14) .
N8 N9 1.310(13) .
N8 C14 1.364(16) .
N8 Re2 2.172(10) 3_756
N9 N10 1.339(14) .
N10 C15 1.408(17) .
N11 C28 1.327(13) .
N11 C30 1.381(15) .
N12 C28 1.347(13) .
N12 C29 1.402(14) .
N12 C11 1.451(12) .
N13 N14 1.318(12) .
N13 C57 1.349(13) .
N13 Re1 2.182(9) 3_756
N14 N15 1.337(12) .
N15 C59 1.368(14) .
O1 C26 1.138(16) .
O2 C41 1.136(17) .
O3 C56 1.123(17) .
O4 C42 1.127(17) .
O5 C38 1.144(16) .
O6 C40 1.134(14) .
O7 C39 1.137(15) .
O8 C27 1.131(16) .
O9 C58 1.142(15) .
O10 C64 1.205(18) .
O11 C67 1.25(4) .
C1 C6 1.372(15) .
C1 C2 1.378(18) .
C1 H1 0.9500 .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 C4 1.335(18) .
C3 H3 0.9500 .
C4 C5 1.401(15) .
C4 H4 0.9500 .
C5 C6 1.385(15) .
C7 H7 0.9500 .
C8 C9 1.520(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.404(14) .
C9 C12 1.419(14) 3_756
C10 C12 1.395(13) .
C10 C11 1.513(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C9 1.419(14) 3_756
C12 C13 1.534(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.319(18) .
C14 C19 1.430(19) .
C15 C16 1.39(2) .
C16 C17 1.37(2) .
C16 H16 0.9500 .
C17 C18 1.42(2) .
C17 H17 0.9500 .
C18 C19 1.33(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C28 H28 0.9500 .
C29 C47 1.381(18) .
C29 C30 1.391(16) .
C30 C44 1.378(17) .
C31 C34 1.337(18) .
C31 C32 1.39(2) .
C31 H31 0.9500 .
C32 C33 1.389(18) .
C32 H32 0.9500 .
C33 C35 1.407(17) .
C33 H33 0.9500 .
C34 C36 1.424(15) .
C34 H34 0.9500 .
C35 C36 1.388(17) .
C44 C45 1.33(2) .
C44 H44 0.9500 .
C45 C46 1.37(3) .
C45 H45 0.9500 .
C46 C47 1.39(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.381(17) .
C49 C50 1.410(16) .
C50 C51 1.387(16) .
C51 C52 1.36(2) .
C51 H51 0.9500 .
C52 C53 1.40(2) .
C52 H52 0.9500 .
C53 C54 1.36(2) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C57 C59 1.363(16) .
C57 C63 1.434(16) .
C59 C60 1.423(15) .
C60 C61 1.368(19) .
C60 H60 0.9500 .
C61 C62 1.37(2) .
C61 H61 0.9500 .
C62 C63 1.366(18) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.48(3) .
C64 C66 1.48(3) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.47(6) .
C67 C69 1.54(5) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 N1 N2 C35 -1.6(11) . .
N3 N1 N2 Re1 -174.3(6) . .
C39 Re1 N2 N1 41.5(9) . .
C40 Re1 N2 N1 128.7(8) . .
C38 Re1 N2 N1 -104(10) . .
N13 Re1 N2 N1 -51.4(8) 3_756 .
N7 Re1 N2 N1 -135.0(8) . .
C39 Re1 N2 C35 -129.3(10) . .
C40 Re1 N2 C35 -42.1(9) . .
C38 Re1 N2 C35 85(10) . .
N13 Re1 N2 C35 137.8(9) 3_756 .
N7 Re1 N2 C35 54.2(9) . .
N2 N1 N3 C36 0.5(12) . .
N2 N1 N3 Re2 179.4(6) . .
C41 Re2 N3 N1 154(8) . .
C42 Re2 N3 N1 -132.8(9) . .
C56 Re2 N3 N1 -44.9(10) . .
N8 Re2 N3 N1 47.0(8) 3_756 .
N4 Re2 N3 N1 130.1(9) . .
C41 Re2 N3 C36 -27(9) . .
C42 Re2 N3 C36 45.9(9) . .
C56 Re2 N3 C36 133.7(10) . .
N8 Re2 N3 C36 -134.3(9) 3_756 .
N4 Re2 N3 C36 -51.3(9) . .
C41 Re2 N4 C7 132.3(11) . .
C42 Re2 N4 C7 -138.9(10) . .
C56 Re2 N4 C7 0(6) . .
N8 Re2 N4 C7 41.3(10) 3_756 .
N3 Re2 N4 C7 -49.3(9) . .
C41 Re2 N4 C5 -51.8(11) . .
C42 Re2 N4 C5 37.0(11) . .
C56 Re2 N4 C5 176(5) . .
N8 Re2 N4 C5 -142.8(10) 3_756 .
N3 Re2 N4 C5 126.6(10) . .
C39 Re1 N7 C48 16(4) . .
C40 Re1 N7 C48 139.4(9) . .
C38 Re1 N7 C48 -131.5(9) . .
N2 Re1 N7 C48 47.0(9) . .
N13 Re1 N7 C48 -41.6(8) 3_756 .
C39 Re1 N7 C50 -161(4) . .
C40 Re1 N7 C50 -37.2(10) . .
C38 Re1 N7 C50 51.9(10) . .
N2 Re1 N7 C50 -129.7(10) . .
N13 Re1 N7 C50 141.7(10) 3_756 .
C14 N8 N9 N10 0.1(12) . .
Re2 N8 N9 N10 173.6(7) 3_756 .
N8 N9 N10 C15 -0.3(12) . .
N8 N9 N10 Re3 -176.1(7) . .
C58 Re3 N10 N9 130.8(10) . .
C26 Re3 N10 N9 44.4(9) . .
C27 Re3 N10 N9 119(16) . .
N15 Re3 N10 N9 -50.8(9) . .
N11 Re3 N10 N9 -130.7(9) . .
C58 Re3 N10 C15 -43.7(11) . .
C26 Re3 N10 C15 -130.1(11) . .
C27 Re3 N10 C15 -56(16) . .
N15 Re3 N10 C15 134.8(10) . .
N11 Re3 N10 C15 54.9(10) . .
C58 Re3 N11 C28 130.1(11) . .
C26 Re3 N11 C28 6(4) . .
C27 Re3 N11 C28 -141.7(10) . .
N10 Re3 N11 C28 40.0(10) . .
N15 Re3 N11 C28 -50.6(10) . .
C58 Re3 N11 C30 -55.2(12) . .
C26 Re3 N11 C30 -179(47) . .
C27 Re3 N11 C30 32.9(12) . .
N10 Re3 N11 C30 -145.4(12) . .
N15 Re3 N11 C30 124.1(11) . .
C57 N13 N14 N15 0.4(11) . .
Re1 N13 N14 N15 -168.3(6) 3_756 .
N13 N14 N15 C59 0.7(11) . .
N13 N14 N15 Re3 178.7(6) . .
C58 Re3 N15 N14 155(18) . .
C26 Re3 N15 N14 -44.1(8) . .
C27 Re3 N15 N14 -133.3(8) . .
N10 Re3 N15 N14 46.4(8) . .
N11 Re3 N15 N14 128.5(8) . .
C58 Re3 N15 C59 -28(18) . .
C26 Re3 N15 C59 133.5(10) . .
C27 Re3 N15 C59 44.3(10) . .
N10 Re3 N15 C59 -136.1(9) . .
N11 Re3 N15 C59 -54.0(9) . .
C6 C1 C2 C3 1(2) . .
C1 C2 C3 C4 -2(3) . .
C2 C3 C4 C5 2(2) . .
C7 N4 C5 C6 1.4(13) . .
Re2 N4 C5 C6 -175.2(8) . .
C7 N4 C5 C4 179.7(14) . .
Re2 N4 C5 C4 3(2) . .
C3 C4 C5 C6 -2(2) . .
C3 C4 C5 N4 179.7(14) . .
C2 C1 C6 C5 -1.1(19) . .
C2 C1 C6 N5 -179.9(12) . .
N4 C5 C6 C1 -179.9(11) . .
C4 C5 C6 C1 1.5(19) . .
N4 C5 C6 N5 -0.9(13) . .
C4 C5 C6 N5 -179.4(11) . .
C7 N5 C6 C1 178.9(12) . .
C8 N5 C6 C1 6.3(19) . .
C7 N5 C6 C5 0.0(12) . .
C8 N5 C6 C5 -172.7(10) . .
C5 N4 C7 N5 -1.5(13) . .
Re2 N4 C7 N5 175.2(7) . .
C6 N5 C7 N4 1.0(13) . .
C8 N5 C7 N4 173.3(10) . .
C7 N5 C8 C9 15.4(15) . .
C6 N5 C8 C9 -173.7(9) . .
N5 C8 C9 C10 86.7(11) . .
N5 C8 C9 C12 -94.7(11) . 3_756
C12 C9 C10 C12 -1.0(14) 3_756 .
C8 C9 C10 C12 177.6(8) . .
C12 C9 C10 C11 175.9(8) 3_756 .
C8 C9 C10 C11 -5.5(12) . .
C28 N12 C11 C10 14.9(16) . .
C29 N12 C11 C10 -171.0(10) . .
C12 C10 C11 N12 -95.3(11) . .
C9 C10 C11 N12 87.9(11) . .
C9 C10 C12 C9 1.0(14) . 3_756
C11 C10 C12 C9 -175.9(8) . 3_756
C9 C10 C12 C13 -176.5(8) . .
C11 C10 C12 C13 6.6(13) . .
C48 N6 C13 C12 -6.4(16) . .
C49 N6 C13 C12 177.3(10) . .
C10 C12 C13 N6 -91.2(11) . .
C9 C12 C13 N6 91.3(11) 3_756 .
N9 N8 C14 C15 0.3(13) . .
Re2 N8 C14 C15 -172.7(8) 3_756 .
N9 N8 C14 C19 179.6(13) . .
Re2 N8 C14 C19 6.6(19) 3_756 .
N8 C14 C15 C16 178.1(12) . .
C19 C14 C15 C16 -1(2) . .
N8 C14 C15 N10 -0.5(14) . .
C19 C14 C15 N10 -179.9(11) . .
N9 N10 C15 C14 0.5(13) . .
Re3 N10 C15 C14 175.8(8) . .
N9 N10 C15 C16 -177.9(13) . .
Re3 N10 C15 C16 -3(2) . .
C14 C15 C16 C17 1(2) . .
N10 C15 C16 C17 179.2(13) . .
C15 C16 C17 C18 -1(2) . .
C16 C17 C18 C19 1(2) . .
C17 C18 C19 C14 -1(2) . .
C15 C14 C19 C18 2(2) . .
N8 C14 C19 C18 -177.7(13) . .
C58 Re3 C26 O1 -78(19) . .
C27 Re3 C26 O1 -164(19) . .
N10 Re3 C26 O1 14(19) . .
N15 Re3 C26 O1 103(19) . .
N11 Re3 C26 O1 47(21) . .
C58 Re3 C27 O8 -33(21) . .
C26 Re3 C27 O8 53(21) . .
N10 Re3 C27 O8 -21(33) . .
N15 Re3 C27 O8 149(21) . .
N11 Re3 C27 O8 -131(21) . .
C30 N11 C28 N12 -1.6(14) . .
Re3 N11 C28 N12 174.1(7) . .
C29 N12 C28 N11 -0.2(14) . .
C11 N12 C28 N11 174.7(10) . .
C28 N12 C29 C47 -179.9(17) . .
C11 N12 C29 C47 5(2) . .
C28 N12 C29 C30 1.9(14) . .
C11 N12 C29 C30 -173.4(11) . .
C28 N11 C30 C44 179.1(17) . .
Re3 N11 C30 C44 4(2) . .
C28 N11 C30 C29 2.8(15) . .
Re3 N11 C30 C29 -172.8(9) . .
C47 C29 C30 C44 2(2) . .
N12 C29 C30 C44 -179.7(14) . .
C47 C29 C30 N11 178.6(15) . .
N12 C29 C30 N11 -2.9(15) . .
C34 C31 C32 C33 -1(2) . .
C31 C32 C33 C35 2(2) . .
C32 C31 C34 C36 1(2) . .
N1 N2 C35 C36 2.0(11) . .
Re1 N2 C35 C36 173.9(7) . .
N1 N2 C35 C33 -177.4(11) . .
Re1 N2 C35 C33 -5.5(17) . .
C32 C33 C35 N2 177.2(12) . .
C32 C33 C35 C36 -2.1(17) . .
N1 N3 C36 C35 0.7(12) . .
Re2 N3 C36 C35 -178.1(7) . .
N1 N3 C36 C34 175.6(12) . .
Re2 N3 C36 C34 -3.2(18) . .
N2 C35 C36 N3 -1.7(11) . .
C33 C35 C36 N3 177.8(10) . .
N2 C35 C36 C34 -177.3(10) . .
C33 C35 C36 C34 2.1(17) . .
C31 C34 C36 N3 -176.0(12) . .
C31 C34 C36 C35 -1.6(17) . .
C39 Re1 C38 O5 165(100) . .
C40 Re1 C38 O5 78(66) . .
N2 Re1 C38 O5 -49(72) . .
N13 Re1 C38 O5 -102(66) 3_756 .
N7 Re1 C38 O5 -19(66) . .
C40 Re1 C39 O7 23(48) . .
C38 Re1 C39 O7 -66(48) . .
N2 Re1 C39 O7 116(48) . .
N13 Re1 C39 O7 -156(48) 3_756 .
N7 Re1 C39 O7 147(46) . .
C39 Re1 C40 O6 -35(25) . .
C38 Re1 C40 O6 56(25) . .
N2 Re1 C40 O6 -126(25) . .
N13 Re1 C40 O6 58(42) 3_756 .
N7 Re1 C40 O6 151(25) . .
C42 Re2 C41 O2 -15(33) . .
C56 Re2 C41 O2 -103(33) . .
N8 Re2 C41 O2 165(33) 3_756 .
N3 Re2 C41 O2 58(38) . .
N4 Re2 C41 O2 82(33) . .
C41 Re2 C42 O4 -18(100) . .
C56 Re2 C42 O4 72(100) . .
N8 Re2 C42 O4 24(100) 3_756 .
N3 Re2 C42 O4 166(100) . .
N4 Re2 C42 O4 -112(100) . .
N11 C30 C44 C45 -177(2) . .
C29 C30 C44 C45 -1(3) . .
C30 C44 C45 C46 3(4) . .
C44 C45 C46 C47 -6(4) . .
C30 C29 C47 C46 -4(3) . .
N12 C29 C47 C46 177.8(18) . .
C45 C46 C47 C29 6(4) . .
C50 N7 C48 N6 0.0(12) . .
Re1 N7 C48 N6 -177.3(7) . .
C49 N6 C48 N7 -0.5(13) . .
C13 N6 C48 N7 -177.2(10) . .
C48 N6 C49 C54 -178.5(16) . .
C13 N6 C49 C54 -2(2) . .
C48 N6 C49 C50 0.7(13) . .
C13 N6 C49 C50 177.7(10) . .
C48 N7 C50 C51 -179.6(14) . .
Re1 N7 C50 C51 -2(2) . .
C48 N7 C50 C49 0.5(13) . .
Re1 N7 C50 C49 177.6(8) . .
C54 C49 C50 N7 178.6(13) . .
N6 C49 C50 N7 -0.7(13) . .
C54 C49 C50 C51 -1(2) . .
N6 C49 C50 C51 179.3(12) . .
N7 C50 C51 C52 179.4(16) . .
C49 C50 C51 C52 -1(2) . .
C50 C51 C52 C53 1(3) . .
C51 C52 C53 C54 0(4) . .
C52 C53 C54 C49 -2(3) . .
N6 C49 C54 C53 -178.3(17) . .
C50 C49 C54 C53 3(3) . .
C41 Re2 C56 O3 -104(59) . .
C42 Re2 C56 O3 168(59) . .
N8 Re2 C56 O3 -12(59) 3_756 .
N3 Re2 C56 O3 77(59) . .
N4 Re2 C56 O3 29(63) . .
N14 N13 C57 C59 -1.3(11) . .
Re1 N13 C57 C59 166.6(7) 3_756 .
N14 N13 C57 C63 -175.5(11) . .
Re1 N13 C57 C63 -7.7(16) 3_756 .
C26 Re3 C58 O9 -45(31) . .
C27 Re3 C58 O9 44(31) . .
N10 Re3 C58 O9 -136(31) . .
N15 Re3 C58 O9 116(27) . .
N11 Re3 C58 O9 142(31) . .
N13 C57 C59 N15 1.7(12) . .
C63 C57 C59 N15 176.5(10) . .
N13 C57 C59 C60 -175.6(10) . .
C63 C57 C59 C60 -0.7(17) . .
N14 N15 C59 C57 -1.5(11) . .
Re3 N15 C59 C57 -179.3(7) . .
N14 N15 C59 C60 175.4(11) . .
Re3 N15 C59 C60 -2.4(17) . .
C57 C59 C60 C61 0.1(17) . .
N15 C59 C60 C61 -176.4(11) . .
C59 C60 C61 C62 1(2) . .
C60 C61 C62 C63 -1(2) . .
C61 C62 C63 C57 1(2) . .
N13 C57 C63 C62 173.9(12) . .
C59 C57 C63 C62 0.4(18) . .
