#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341484.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_4341484
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         'C140 H104 N24 O22 Re6'
_chemical_formula_sum            'C140 H104 N24 O22 Re6'
_chemical_formula_weight         3591.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.411(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2036(5)
_cell_length_b                   26.6716(7)
_cell_length_c                   17.0589(7)
_cell_measurement_reflns_used    35721
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.89
_cell_volume                     6524.3(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94757
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_T_max  0.4859
_exptl_absorpt_correction_T_min  0.2583
_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    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+16.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                11348
_reflns_number_total             13324
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5014895_si_005.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.226071(15) 0.141041(7) 0.640037(13) 0.03300(6) Uani 1 1 d .
Re2 Re 0.241785(14) -0.092587(7) 0.720466(12) 0.03069(5) Uani 1 1 d .
Re3 Re 0.590655(15) 0.049184(8) 0.902921(12) 0.03493(6) Uani 1 1 d .
N1 N 0.3860(3) -0.06630(15) 0.7768(2) 0.0324(9) Uani 1 1 d .
N2 N 0.5085(3) -0.01648(14) 0.8397(2) 0.0316(9) Uani 1 1 d .
N3 N 0.3777(3) 0.12620(15) 0.7052(2) 0.0353(10) Uani 1 1 d .
N4 N 0.5050(3) 0.09566(15) 0.7985(3) 0.0370(10) Uani 1 1 d .
N5 N 0.2044(3) 0.05977(15) 0.6198(3) 0.0339(9) Uani 1 1 d .
N6 N 0.2100(3) -0.02320(15) 0.6478(3) 0.0346(10) Uani 1 1 d .
N7 N 0.3629(3) -0.11530(14) 0.5246(2) 0.0298(9) Uani 1 1 d .
N8 N 0.2931(3) -0.11652(14) 0.6201(2) 0.0308(9) Uani 1 1 d .
N9 N 0.6990(3) 0.01964(16) 0.7017(2) 0.0358(10) Uani 1 1 d .
N10 N 0.6697(3) 0.03500(16) 0.8184(2) 0.0353(10) Uani 1 1 d .
N11 N 0.3329(3) 0.10933(15) 0.4386(2) 0.0342(10) Uani 1 1 d .
N12 N 0.2673(3) 0.13703(15) 0.5289(3) 0.0341(9) Uani 1 1 d .
O1 O 0.0183(3) 0.16182(18) 0.5517(3) 0.0719(14) Uani 1 1 d .
O2 O 0.1800(5) 0.1401(2) 0.8007(3) 0.100(2) Uani 1 1 d .
O3 O 0.2529(4) 0.25466(15) 0.6547(3) 0.0724(14) Uani 1 1 d .
O4 O 0.4697(4) 0.08431(19) 1.0032(3) 0.0818(16) Uani 1 1 d .
O5 O 0.7182(4) 0.13471(17) 0.9932(3) 0.0792(15) Uani 1 1 d .
O6 O 0.7007(4) -0.01863(18) 1.0465(3) 0.0778(15) Uani 1 1 d .
O7 O 0.1651(4) -0.05164(19) 0.8519(3) 0.0778(15) Uani 1 1 d .
O8 O 0.0461(3) -0.13640(18) 0.6439(3) 0.0683(13) Uani 1 1 d .
O9 O 0.2853(4) -0.19024(16) 0.8198(3) 0.0693(14) Uani 1 1 d .
O10 O 0.7885(8) 0.1250(4) 0.6835(7) 0.192(4) Uani 1 1 d .
O11 O 0.4472(4) 0.2075(2) 0.4522(4) 0.107(2) Uani 1 1 d .
C2 C 0.1083(4) 0.0522(2) 0.4666(3) 0.0389(12) Uani 1 1 d .
H2 H 0.1058 0.0870 0.4540 0.047 Uiso 1 1 calc R
C3 C 0.0621(4) 0.0181(2) 0.4081(4) 0.0464(14) Uani 1 1 d .
H3 H 0.0261 0.0294 0.3542 0.056 Uiso 1 1 calc R
C4 C 0.0664(4) -0.0333(2) 0.4255(4) 0.0455(14) Uani 1 1 d .
H4 H 0.0336 -0.0560 0.3830 0.055 Uiso 1 1 calc R
C5 C 0.1167(4) -0.0517(2) 0.5021(3) 0.0394(12) Uani 1 1 d .
H5 H 0.1206 -0.0867 0.5133 0.047 Uiso 1 1 calc R
C6 C 0.1620(4) -0.01680(19) 0.5632(3) 0.0362(12) Uani 1 1 d .
C7 C 0.1590(4) 0.03488(18) 0.5453(3) 0.0342(11) Uani 1 1 d .
C8 C 0.2295(4) 0.02323(18) 0.6764(3) 0.0359(12) Uani 1 1 d .
H8 H 0.2595 0.0300 0.7337 0.043 Uiso 1 1 calc R
C9 C 0.4814(4) -0.14257(19) 0.7653(3) 0.0409(13) Uani 1 1 d .
H9 H 0.4302 -0.1635 0.7367 0.049 Uiso 1 1 calc R
C10 C 0.5704(4) -0.1604(2) 0.7889(4) 0.0473(14) Uani 1 1 d .
H10 H 0.5811 -0.1943 0.7777 0.057 Uiso 1 1 calc R
C11 C 0.6459(4) -0.1296(2) 0.8292(4) 0.0451(14) Uani 1 1 d .
H11 H 0.7071 -0.1431 0.8450 0.054 Uiso 1 1 calc R
C12 C 0.6342(4) -0.0806(2) 0.8465(3) 0.0409(13) Uani 1 1 d .
H12 H 0.6862 -0.0597 0.8732 0.049 Uiso 1 1 calc R
C71 C 0.4581(4) 0.1960(2) 0.6521(3) 0.0419(13) Uani 1 1 d .
H71 H 0.4043 0.2093 0.6112 0.050 Uiso 1 1 calc R
C13 C 0.5428(4) -0.06211(18) 0.8236(3) 0.0333(11) Uani 1 1 d .
C14 C 0.4667(4) -0.09294(18) 0.7840(3) 0.0328(11) Uani 1 1 d .
C15 C 0.4172(4) -0.02300(18) 0.8135(3) 0.0329(11) Uani 1 1 d .
H15 H 0.3761 0.0020 0.8207 0.039 Uiso 1 1 calc R
C16 C 0.5434(4) 0.2173(2) 0.6665(4) 0.0490(15) Uani 1 1 d .
H16 H 0.5485 0.2463 0.6360 0.059 Uiso 1 1 calc R
C17 C 0.6234(5) 0.1977(2) 0.7249(4) 0.0516(15) Uani 1 1 d .
H17 H 0.6816 0.2137 0.7335 0.062 Uiso 1 1 calc R
C18 C 0.6197(4) 0.1554(2) 0.7704(4) 0.0459(14) Uani 1 1 d .
H18 H 0.6745 0.1413 0.8089 0.055 Uiso 1 1 calc R
C19 C 0.5329(4) 0.13442(18) 0.7577(3) 0.0375(12) Uani 1 1 d .
C20 C 0.4520(4) 0.15395(19) 0.6991(3) 0.0358(12) Uani 1 1 d .
C21 C 0.4133(4) 0.09577(19) 0.7641(4) 0.0424(13) Uani 1 1 d .
H21 H 0.3754 0.0738 0.7829 0.051 Uiso 1 1 calc R
C22 C 0.1616(4) 0.2005(2) 0.4333(4) 0.0537(16) Uani 1 1 d .
H22 H 0.1341 0.2129 0.4720 0.064 Uiso 1 1 calc R
C23 C 0.1366(5) 0.2189(3) 0.3537(5) 0.076(2) Uani 1 1 d .
H23 H 0.0903 0.2443 0.3368 0.092 Uiso 1 1 calc R
C24 C 0.1767(5) 0.2013(3) 0.2975(5) 0.081(3) Uani 1 1 d .
H24 H 0.1575 0.2151 0.2431 0.098 Uiso 1 1 calc R
C25 C 0.2442(5) 0.1643(3) 0.3181(4) 0.0613(18) Uani 1 1 d .
H25 H 0.2722 0.1524 0.2796 0.074 Uiso 1 1 calc R
C26 C 0.2682(4) 0.1458(2) 0.3975(3) 0.0404(13) Uani 1 1 d .
C27 C 0.2289(4) 0.16305(19) 0.4548(3) 0.0368(12) Uani 1 1 d .
C28 C 0.3285(3) 0.10613(17) 0.5161(3) 0.0302(11) Uani 1 1 d .
H28 H 0.3658 0.0838 0.5572 0.036 Uiso 1 1 calc R
C29 C 0.2319(4) -0.20537(19) 0.5920(4) 0.0487(15) Uani 1 1 d .
H29 H 0.2020 -0.2063 0.6328 0.058 Uiso 1 1 calc R
C30 C 0.2314(6) -0.2459(2) 0.5429(5) 0.074(2) Uani 1 1 d .
H30 H 0.2013 -0.2759 0.5504 0.089 Uiso 1 1 calc R
C31 C 0.2739(6) -0.2447(2) 0.4819(5) 0.081(3) Uani 1 1 d .
H31 H 0.2712 -0.2734 0.4484 0.097 Uiso 1 1 calc R
C32 C 0.3198(5) -0.2025(2) 0.4694(4) 0.0620(19) Uani 1 1 d .
H32 H 0.3487 -0.2014 0.4278 0.074 Uiso 1 1 calc R
C33 C 0.3219(4) -0.16199(18) 0.5201(3) 0.0375(12) Uani 1 1 d .
C34 C 0.2784(4) -0.16238(18) 0.5796(3) 0.0352(12) Uani 1 1 d .
C35 C 0.3427(3) -0.09002(18) 0.5848(3) 0.0329(11) Uani 1 1 d .
H35 H 0.3623 -0.0566 0.6003 0.040 Uiso 1 1 calc R
C36 C 0.7649(4) 0.0330(2) 0.8376(4) 0.0497(15) Uani 1 1 d .
C37 C 0.8372(5) 0.0399(3) 0.9131(4) 0.071(2) Uani 1 1 d .
H37 H 0.8245 0.0464 0.9630 0.086 Uiso 1 1 calc R
C38 C 0.9263(5) 0.0369(4) 0.9126(5) 0.109(4) Uani 1 1 d .
H38 H 0.9765 0.0424 0.9628 0.130 Uiso 1 1 calc R
C39 C 0.9456(6) 0.0260(5) 0.8409(6) 0.122(4) Uani 1 1 d .
H39 H 1.0087 0.0229 0.8434 0.147 Uiso 1 1 calc R
C40 C 0.8749(5) 0.0196(4) 0.7651(5) 0.098(3) Uani 1 1 d .
H40 H 0.8880 0.0129 0.7154 0.117 Uiso 1 1 calc R
C41 C 0.7843(4) 0.0234(3) 0.7657(4) 0.0542(16) Uani 1 1 d .
C42 C 0.6342(4) 0.02759(18) 0.7378(3) 0.0336(11) Uani 1 1 d .
H42 H 0.5691 0.0278 0.7081 0.040 Uiso 1 1 calc R
C43 C 0.3098(3) -0.01271(19) 0.3858(3) 0.0343(11) Uani 1 1 d .
H43A H 0.2819 -0.0420 0.4043 0.041 Uiso 1 1 calc R
H43B H 0.2737 0.0173 0.3907 0.041 Uiso 1 1 calc R
C44 C 0.3985(4) 0.08532(18) 0.4040(3) 0.0347(12) Uani 1 1 d .
H44A H 0.4440 0.1107 0.3992 0.042 Uiso 1 1 calc R
H44B H 0.3637 0.0732 0.3474 0.042 Uiso 1 1 calc R
C45 C 0.4515(3) 0.04144(17) 0.4559(3) 0.0293(11) Uani 1 1 d .
C46 C 0.4092(3) -0.00656(18) 0.4434(3) 0.0295(10) Uani 1 1 d .
C47 C 0.5410(4) 0.04786(18) 0.5119(3) 0.0304(11) Uani 1 1 d .
C48 C 0.4169(4) -0.10016(18) 0.4714(3) 0.0353(12) Uani 1 1 d .
H48A H 0.3758 -0.1019 0.4127 0.042 Uiso 1 1 calc R
H48B H 0.4680 -0.1246 0.4788 0.042 Uiso 1 1 calc R
C49 C 0.8862(15) 0.1676(10) 0.8133(12) 0.335(17) Uani 1 1 d .
H49A H 0.8472 0.1494 0.8393 0.502 Uiso 1 1 calc R
H49B H 0.8771 0.2037 0.8175 0.502 Uiso 1 1 calc R
H49C H 0.9519 0.1592 0.8416 0.502 Uiso 1 1 calc R
C50 C 0.9135(14) 0.1781(10) 0.6793(15) 0.351(17) Uani 1 1 d .
H50A H 0.8929 0.1664 0.6216 0.527 Uiso 1 1 calc R
H50B H 0.9797 0.1703 0.7060 0.527 Uiso 1 1 calc R
H50C H 0.9042 0.2144 0.6804 0.527 Uiso 1 1 calc R
C51 C 0.8593(11) 0.1530(6) 0.7240(14) 0.168(7) Uani 1 1 d .
C52 C 0.3801(9) 0.2846(5) 0.4628(9) 0.156(5) Uani 1 1 d .
H52A H 0.3521 0.2661 0.4981 0.234 Uiso 1 1 calc R
H52B H 0.3307 0.2987 0.4151 0.234 Uiso 1 1 calc R
H52C H 0.4188 0.3119 0.4949 0.234 Uiso 1 1 calc R
C53 C 0.4375(7) 0.2510(4) 0.4335(6) 0.094(3) Uani 1 1 d .
C54 C 0.4840(10) 0.2737(5) 0.3790(7) 0.176(6) Uani 1 1 d .
H54A H 0.5207 0.2481 0.3625 0.263 Uiso 1 1 calc R
H54B H 0.5254 0.3007 0.4089 0.263 Uiso 1 1 calc R
H54C H 0.4370 0.2874 0.3293 0.263 Uiso 1 1 calc R
C55 C 0.2718(4) -0.1534(2) 0.7833(3) 0.0430(13) Uani 1 1 d .
C56 C 0.1193(4) -0.1190(2) 0.6701(3) 0.0420(13) Uani 1 1 d .
C57 C 0.1959(4) -0.0664(2) 0.8037(4) 0.0441(13) Uani 1 1 d .
C58 C 0.1978(5) 0.1404(2) 0.7401(4) 0.0555(16) Uani 1 1 d .
C59 C 0.0962(4) 0.1531(2) 0.5836(4) 0.0451(14) Uani 1 1 d .
C60 C 0.2444(4) 0.2120(2) 0.6500(4) 0.0437(13) Uani 1 1 d .
C61 C 0.6613(4) 0.0063(2) 0.9919(4) 0.0466(14) Uani 1 1 d .
C62 C 0.5140(5) 0.0684(2) 0.9665(4) 0.0492(15) Uani 1 1 d .
C63 C 0.6692(4) 0.1033(2) 0.9572(4) 0.0485(14) Uani 1 1 d .
C64 C 0.0310(14) 0.3104(7) 0.5268(15) 0.168(7) Uani 1 1 d .
C65 C 0.105(3) 0.340(2) 0.4776(15) 0.34(2) Uani 1 1 d .
C66 C 0.114(2) 0.3678(15) 0.5192(17) 0.30(2) Uani 1 1 d .
C67 C 0.0951(15) 0.3943(8) 0.5864(16) 0.208(11) Uani 1 1 d .
C68 C 0.008(4) 0.333(3) 0.586(2) 0.41(5) Uani 1 1 d .
C69 C 0.038(3) 0.3867(19) 0.646(4) 0.39(3) Uani 1 1 d .
C70 C -0.0421(18) 0.326(2) 0.636(3) 0.310(16) Uani 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
C58 Re1 C60 89.9(3) . .
C58 Re1 C59 87.1(3) . .
C60 Re1 C59 88.5(2) . .
C58 Re1 N12 175.3(2) . .
C60 Re1 N12 92.88(19) . .
C59 Re1 N12 96.7(2) . .
C58 Re1 N5 93.7(2) . .
C60 Re1 N5 176.2(2) . .
C59 Re1 N5 90.63(19) . .
N12 Re1 N5 83.53(15) . .
C58 Re1 N3 93.2(2) . .
C60 Re1 N3 92.0(2) . .
C59 Re1 N3 179.4(2) . .
N12 Re1 N3 82.97(15) . .
N5 Re1 N3 88.83(15) . .
C56 Re2 C57 85.8(2) . .
C56 Re2 C55 87.4(2) . .
C57 Re2 C55 88.3(2) . .
C56 Re2 N6 93.30(19) . .
C57 Re2 N6 92.6(2) . .
C55 Re2 N6 178.83(19) . .
C56 Re2 N1 176.72(19) . .
C57 Re2 N1 96.7(2) . .
C55 Re2 N1 90.5(2) . .
N6 Re2 N1 88.77(15) . .
C56 Re2 N8 95.04(19) . .
C57 Re2 N8 175.3(2) . .
C55 Re2 N8 96.32(18) . .
N6 Re2 N8 82.71(15) . .
N1 Re2 N8 82.68(15) . .
C63 Re3 C62 85.6(3) . .
C63 Re3 C61 88.3(2) . .
C62 Re3 C61 89.8(3) . .
C63 Re3 N10 93.3(2) . .
C62 Re3 N10 172.5(2) . .
C61 Re3 N10 97.6(2) . .
C63 Re3 N4 94.2(2) . .
C62 Re3 N4 90.0(2) . .
C61 Re3 N4 177.4(2) . .
N10 Re3 N4 82.62(16) . .
C63 Re3 N2 175.9(2) . .
C62 Re3 N2 97.9(2) . .
C61 Re3 N2 89.5(2) . .
N10 Re3 N2 83.52(15) . .
N4 Re3 N2 88.01(15) . .
C15 N1 C14 103.7(4) . .
C15 N1 Re2 129.4(3) . .
C14 N1 Re2 126.9(3) . .
C15 N2 C13 103.9(4) . .
C15 N2 Re3 129.0(3) . .
C13 N2 Re3 127.0(3) . .
C21 N3 C20 105.0(5) . .
C21 N3 Re1 127.4(4) . .
C20 N3 Re1 126.9(3) . .
C21 N4 C19 103.2(4) . .
C21 N4 Re3 127.8(4) . .
C19 N4 Re3 128.8(4) . .
C8 N5 C7 104.3(4) . .
C8 N5 Re1 127.8(3) . .
C7 N5 Re1 127.8(3) . .
C8 N6 C6 104.0(4) . .
C8 N6 Re2 126.8(3) . .
C6 N6 Re2 129.1(3) . .
C35 N7 C33 106.3(4) . .
C35 N7 C48 130.5(4) . .
C33 N7 C48 123.2(4) . .
C35 N8 C34 105.6(4) . .
C35 N8 Re2 127.3(3) . .
C34 N8 Re2 127.2(3) . .
C42 N9 C41 105.2(4) . .
C42 N9 C43 131.0(4) . 3_656
C41 N9 C43 123.6(4) . 3_656
C42 N10 C36 106.0(4) . .
C42 N10 Re3 126.1(4) . .
C36 N10 Re3 127.9(4) . .
C28 N11 C26 106.3(4) . .
C28 N11 C44 129.0(4) . .
C26 N11 C44 124.3(4) . .
C28 N12 C27 105.6(4) . .
C28 N12 Re1 126.6(3) . .
C27 N12 Re1 127.5(3) . .
C3 C2 C7 118.1(5) . .
C3 C2 H2 120.9 . .
C7 C2 H2 120.9 . .
C2 C3 C4 121.5(5) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 121.9(5) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 116.9(5) . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
N6 C6 C5 130.4(5) . .
N6 C6 C7 108.2(4) . .
C5 C6 C7 121.2(5) . .
C2 C7 N5 132.1(5) . .
C2 C7 C6 120.3(5) . .
N5 C7 C6 107.3(4) . .
N6 C8 N5 116.1(5) . .
N6 C8 H8 121.9 . .
N5 C8 H8 121.9 . .
C10 C9 C14 118.8(5) . .
C10 C9 H9 120.6 . .
C14 C9 H9 120.6 . .
C9 C10 C11 121.0(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 121.7(5) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 117.6(5) . .
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 . .
C16 C71 C20 118.1(5) . .
C16 C71 H71 121.0 . .
C20 C71 H71 121.0 . .
N2 C13 C14 107.8(4) . .
N2 C13 C12 131.0(5) . .
C14 C13 C12 120.9(5) . .
N1 C14 C9 131.9(5) . .
N1 C14 C13 107.9(4) . .
C9 C14 C13 119.9(5) . .
N2 C15 N1 116.5(4) . .
N2 C15 H15 121.8 . .
N1 C15 H15 121.8 . .
C71 C16 C17 121.7(5) . .
C71 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 121.3(6) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 117.2(6) . .
C17 C18 H18 121.4 . .
C19 C18 H18 121.4 . .
C18 C19 N4 131.1(5) . .
C18 C19 C20 121.8(5) . .
N4 C19 C20 107.0(5) . .
N3 C20 C71 133.1(5) . .
N3 C20 C19 107.0(4) . .
C71 C20 C19 119.8(5) . .
N3 C21 N4 117.7(5) . .
N3 C21 H21 121.2 . .
N4 C21 H21 121.2 . .
C23 C22 C27 117.0(6) . .
C23 C22 H22 121.5 . .
C27 C22 H22 121.5 . .
C22 C23 C24 121.8(6) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C23 C24 C25 121.9(6) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C26 C25 C24 116.1(6) . .
C26 C25 H25 122.0 . .
C24 C25 H25 122.0 . .
C25 C26 C27 122.8(5) . .
C25 C26 N11 131.2(5) . .
C27 C26 N11 106.0(4) . .
C26 C27 N12 109.1(4) . .
C26 C27 C22 120.5(5) . .
N12 C27 C22 130.5(5) . .
N12 C28 N11 113.0(4) . .
N12 C28 H28 123.5 . .
N11 C28 H28 123.5 . .
C30 C29 C34 117.2(5) . .
C30 C29 H29 121.4 . .
C34 C29 H29 121.4 . .
C29 C30 C31 121.9(6) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 121.4(6) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 116.7(5) . .
C31 C32 H32 121.6 . .
C33 C32 H32 121.6 . .
C32 C33 N7 131.1(5) . .
C32 C33 C34 122.5(5) . .
N7 C33 C34 106.4(4) . .
C33 C34 N8 108.8(4) . .
C33 C34 C29 120.3(5) . .
N8 C34 C29 130.9(5) . .
N8 C35 N7 113.0(4) . .
N8 C35 H35 123.5 . .
N7 C35 H35 123.5 . .
N10 C36 C41 108.4(5) . .
N10 C36 C37 131.0(6) . .
C41 C36 C37 120.6(6) . .
C38 C37 C36 117.8(7) . .
C38 C37 H37 121.1 . .
C36 C37 H37 121.1 . .
C37 C38 C39 121.6(8) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C38 C39 C40 121.6(8) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C41 C40 C39 116.6(7) . .
C41 C40 H40 121.7 . .
C39 C40 H40 121.7 . .
C36 C41 C40 121.9(6) . .
C36 C41 N9 107.0(5) . .
C40 C41 N9 131.2(6) . .
N10 C42 N9 113.4(5) . .
N10 C42 H42 123.3 . .
N9 C42 H42 123.3 . .
N9 C43 C46 114.1(4) 3_656 .
N9 C43 H43A 108.7 3_656 .
C46 C43 H43A 108.7 . .
N9 C43 H43B 108.7 3_656 .
C46 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
N11 C44 C45 113.7(4) . .
N11 C44 H44A 108.8 . .
C45 C44 H44A 108.8 . .
N11 C44 H44B 108.8 . .
C45 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
C47 C45 C46 120.5(4) . .
C47 C45 C44 120.8(4) . .
C46 C45 C44 118.6(4) . .
C47 C46 C45 119.3(4) 3_656 .
C47 C46 C43 120.5(4) 3_656 .
C45 C46 C43 120.1(4) . .
C45 C47 C46 120.2(4) . 3_656
C45 C47 C48 119.7(4) . 3_656
C46 C47 C48 120.0(5) 3_656 3_656
N7 C48 C47 115.1(4) . 3_656
N7 C48 H48A 108.5 . .
C47 C48 H48A 108.5 3_656 .
N7 C48 H48B 108.5 . .
C47 C48 H48B 108.5 3_656 .
H48A C48 H48B 107.5 . .
C51 C49 H49A 109.5 . .
C51 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C51 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O10 C51 C50 120(2) . .
O10 C51 C49 126.0(19) . .
C50 C51 C49 113.9(17) . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O11 C53 C52 122.8(10) . .
O11 C53 C54 121.5(12) . .
C52 C53 C54 115.6(10) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O9 C55 Re2 176.7(5) . .
O8 C56 Re2 176.0(5) . .
O7 C57 Re2 177.2(5) . .
O2 C58 Re1 179.6(7) . .
O1 C59 Re1 177.4(5) . .
O3 C60 Re1 178.2(6) . .
O6 C61 Re3 177.1(6) . .
O4 C62 Re3 173.8(6) . .
O5 C63 Re3 176.9(5) . .
C68 C64 C65 122(5) . .
C68 C64 C66 92(5) . .
C65 C64 C66 29.8(11) . .
C66 C65 C64 87(5) . .
C65 C66 C67 155(8) . .
C65 C66 C64 63(5) . .
C67 C66 C64 92(3) . .
C66 C67 C69 139(4) . .
C70 C68 C64 142(10) . .
C70 C68 C69 81(4) . .
C64 C68 C69 137(9) . .
C67 C69 C68 80(5) . .
C67 C69 C70 120(4) . .
C68 C69 C70 40(2) . .
C68 C70 C69 59(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C58 1.894(6) .
Re1 C60 1.913(6) .
Re1 C59 1.915(7) .
Re1 N12 2.189(4) .
Re1 N5 2.202(4) .
Re1 N3 2.237(4) .
Re2 C56 1.907(6) .
Re2 C57 1.910(6) .
Re2 C55 1.913(6) .
Re2 N6 2.190(4) .
Re2 N1 2.196(4) .
Re2 N8 2.199(4) .
Re3 C63 1.905(6) .
Re3 C62 1.906(6) .
Re3 C61 1.919(6) .
Re3 N10 2.194(4) .
Re3 N4 2.205(4) .
Re3 N2 2.212(4) .
N1 C15 1.324(6) .
N1 C14 1.388(6) .
N2 C15 1.321(6) .
N2 C13 1.387(6) .
N3 C21 1.264(7) .
N3 C20 1.384(6) .
N4 C21 1.321(7) .
N4 C19 1.389(6) .
N5 C8 1.335(6) .
N5 C7 1.397(6) .
N6 C8 1.328(6) .
N6 C6 1.395(6) .
N7 C35 1.347(6) .
N7 C33 1.383(6) .
N7 C48 1.467(6) .
N8 C35 1.316(6) .
N8 C34 1.385(6) .
N9 C42 1.341(6) .
N9 C41 1.394(7) .
N9 C43 1.466(6) 3_656
N10 C42 1.315(6) .
N10 C36 1.376(7) .
N11 C28 1.349(6) .
N11 C26 1.395(6) .
N11 C44 1.464(6) .
N12 C28 1.314(6) .
N12 C27 1.389(6) .
O1 C59 1.151(7) .
O2 C58 1.153(7) .
O3 C60 1.144(6) .
O4 C62 1.144(7) .
O5 C63 1.154(7) .
O6 C61 1.139(7) .
O7 C57 1.143(6) .
O8 C56 1.150(7) .
O9 C55 1.145(6) .
O10 C51 1.305(15) .
O11 C53 1.198(10) .
C2 C3 1.362(8) .
C2 C7 1.386(7) .
C2 H2 0.9500 .
C3 C4 1.399(8) .
C3 H3 0.9500 .
C4 C5 1.367(8) .
C4 H4 0.9500 .
C5 C6 1.397(7) .
C5 H5 0.9500 .
C6 C7 1.409(7) .
C8 H8 0.9500 .
C9 C10 1.364(8) .
C9 C14 1.397(7) .
C9 H9 0.9500 .
C10 C11 1.392(8) .
C10 H10 0.9500 .
C11 C12 1.367(7) .
C11 H11 0.9500 .
C12 C13 1.401(7) .
C12 H12 0.9500 .
C71 C16 1.360(8) .
C71 C20 1.401(7) .
C71 H71 0.9500 .
C13 C14 1.397(7) .
C15 H15 0.9500 .
C16 C17 1.393(8) .
C16 H16 0.9500 .
C17 C18 1.381(8) .
C17 H17 0.9500 .
C18 C19 1.382(8) .
C18 H18 0.9500 .
C19 C20 1.401(7) .
C21 H21 0.9500 .
C22 C23 1.373(9) .
C22 C27 1.390(7) .
C22 H22 0.9500 .
C23 C24 1.377(10) .
C23 H23 0.9500 .
C24 C25 1.382(9) .
C24 H24 0.9500 .
C25 C26 1.372(8) .
C25 H25 0.9500 .
C26 C27 1.382(7) .
C28 H28 0.9500 .
C29 C30 1.367(8) .
C29 C34 1.399(7) .
C29 H29 0.9500 .
C30 C31 1.395(9) .
C30 H30 0.9500 .
C31 C32 1.376(8) .
C31 H31 0.9500 .
C32 C33 1.379(7) .
C32 H32 0.9500 .
C33 C34 1.384(7) .
C35 H35 0.9500 .
C36 C41 1.378(8) .
C36 C37 1.400(8) .
C37 C38 1.360(10) .
C37 H37 0.9500 .
C38 C39 1.381(11) .
C38 H38 0.9500 .
C39 C40 1.391(11) .
C39 H39 0.9500 .
C40 C41 1.384(9) .
C40 H40 0.9500 .
C42 H42 0.9500 .
C43 N9 1.466(6) 3_656
C43 C46 1.512(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.526(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C47 1.390(7) .
C45 C46 1.417(7) .
C46 C47 1.409(7) 3_656
C47 C46 1.409(7) 3_656
C47 C48 1.521(7) 3_656
C48 C47 1.521(7) 3_656
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C51 1.49(2) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.46(2) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C52 C53 1.451(15) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.473(13) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C64 C68 1.32(4) .
C64 C65 1.80(6) .
C64 C66 2.01(5) .
C65 C66 1.00(4) .
C66 C67 1.45(3) .
C67 C69 1.55(8) .
C68 C70 1.32(4) .
C68 C69 1.74(9) .
C69 C70 2.01(6) .
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
C56 Re2 N1 C15 -179(100) . .
C57 Re2 N1 C15 -40.7(4) . .
C55 Re2 N1 C15 -129.1(4) . .
N6 Re2 N1 C15 51.8(4) . .
N8 Re2 N1 C15 134.6(4) . .
C56 Re2 N1 C14 -1(4) . .
C57 Re2 N1 C14 137.1(4) . .
C55 Re2 N1 C14 48.7(4) . .
N6 Re2 N1 C14 -130.4(4) . .
N8 Re2 N1 C14 -47.6(4) . .
C63 Re3 N2 C15 -177(18) . .
C62 Re3 N2 C15 35.1(4) . .
C61 Re3 N2 C15 124.8(4) . .
N10 Re3 N2 C15 -137.5(4) . .
N4 Re3 N2 C15 -54.7(4) . .
C63 Re3 N2 C13 7(3) . .
C62 Re3 N2 C13 -140.1(4) . .
C61 Re3 N2 C13 -50.4(4) . .
N10 Re3 N2 C13 47.3(4) . .
N4 Re3 N2 C13 130.1(4) . .
C58 Re1 N3 C21 42.0(5) . .
C60 Re1 N3 C21 132.0(5) . .
C59 Re1 N3 C21 -77(22) . .
N12 Re1 N3 C21 -135.3(5) . .
N5 Re1 N3 C21 -51.7(4) . .
C58 Re1 N3 C20 -126.5(4) . .
C60 Re1 N3 C20 -36.5(4) . .
C59 Re1 N3 C20 115(22) . .
N12 Re1 N3 C20 56.2(4) . .
N5 Re1 N3 C20 139.8(4) . .
C63 Re3 N4 C21 -136.1(5) . .
C62 Re3 N4 C21 -50.5(5) . .
C61 Re3 N4 C21 36(5) . .
N10 Re3 N4 C21 131.1(4) . .
N2 Re3 N4 C21 47.3(4) . .
C63 Re3 N4 C19 38.0(4) . .
C62 Re3 N4 C19 123.6(4) . .
C61 Re3 N4 C19 -150(5) . .
N10 Re3 N4 C19 -54.8(4) . .
N2 Re3 N4 C19 -138.5(4) . .
C58 Re1 N5 C8 -40.2(5) . .
C60 Re1 N5 C8 156(3) . .
C59 Re1 N5 C8 -127.3(5) . .
N12 Re1 N5 C8 136.0(4) . .
N3 Re1 N5 C8 52.9(4) . .
C58 Re1 N5 C7 137.9(4) . .
C60 Re1 N5 C7 -26(3) . .
C59 Re1 N5 C7 50.7(4) . .
N12 Re1 N5 C7 -45.9(4) . .
N3 Re1 N5 C7 -129.0(4) . .
C56 Re2 N6 C8 132.6(4) . .
C57 Re2 N6 C8 46.6(5) . .
C55 Re2 N6 C8 -98(10) . .
N1 Re2 N6 C8 -50.0(4) . .
N8 Re2 N6 C8 -132.8(4) . .
C56 Re2 N6 C6 -44.4(4) . .
C57 Re2 N6 C6 -130.3(4) . .
C55 Re2 N6 C6 85(10) . .
N1 Re2 N6 C6 133.0(4) . .
N8 Re2 N6 C6 50.3(4) . .
C56 Re2 N8 C35 135.1(4) . .
C57 Re2 N8 C35 35(3) . .
C55 Re2 N8 C35 -136.9(4) . .
N6 Re2 N8 C35 42.4(4) . .
N1 Re2 N8 C35 -47.3(4) . .
C56 Re2 N8 C34 -43.7(4) . .
C57 Re2 N8 C34 -144(2) . .
C55 Re2 N8 C34 44.3(5) . .
N6 Re2 N8 C34 -136.3(4) . .
N1 Re2 N8 C34 134.0(4) . .
C63 Re3 N10 C42 -134.1(4) . .
C62 Re3 N10 C42 -52.5(18) . .
C61 Re3 N10 C42 137.2(4) . .
N4 Re3 N10 C42 -40.3(4) . .
N2 Re3 N10 C42 48.6(4) . .
C63 Re3 N10 C36 44.5(5) . .
C62 Re3 N10 C36 126.1(17) . .
C61 Re3 N10 C36 -44.2(5) . .
N4 Re3 N10 C36 138.3(5) . .
N2 Re3 N10 C36 -132.9(5) . .
C58 Re1 N12 C28 3(3) . .
C60 Re1 N12 C28 130.0(4) . .
C59 Re1 N12 C28 -141.2(4) . .
N5 Re1 N12 C28 -51.3(4) . .
N3 Re1 N12 C28 38.3(4) . .
C58 Re1 N12 C27 177(11) . .
C60 Re1 N12 C27 -56.3(4) . .
C59 Re1 N12 C27 32.5(4) . .
N5 Re1 N12 C27 122.4(4) . .
N3 Re1 N12 C27 -148.0(4) . .
C7 C2 C3 C4 -1.1(8) . .
C2 C3 C4 C5 0.4(9) . .
C3 C4 C5 C6 1.5(8) . .
C8 N6 C6 C5 -173.5(5) . .
Re2 N6 C6 C5 4.0(8) . .
C8 N6 C6 C7 2.3(5) . .
Re2 N6 C6 C7 179.8(3) . .
C4 C5 C6 N6 172.8(5) . .
C4 C5 C6 C7 -2.6(8) . .
C3 C2 C7 N5 -171.9(5) . .
C3 C2 C7 C6 0.0(8) . .
C8 N5 C7 C2 171.5(6) . .
Re1 N5 C7 C2 -6.9(8) . .
C8 N5 C7 C6 -1.2(5) . .
Re1 N5 C7 C6 -179.6(3) . .
N6 C6 C7 C2 -174.4(4) . .
C5 C6 C7 C2 1.9(8) . .
N6 C6 C7 N5 -0.7(6) . .
C5 C6 C7 N5 175.6(4) . .
C6 N6 C8 N5 -3.4(6) . .
Re2 N6 C8 N5 179.0(3) . .
C7 N5 C8 N6 3.0(6) . .
Re1 N5 C8 N6 -178.6(3) . .
C14 C9 C10 C11 -1.5(9) . .
C9 C10 C11 C12 -0.2(9) . .
C10 C11 C12 C13 1.1(8) . .
C15 N2 C13 C14 2.8(5) . .
Re3 N2 C13 C14 179.0(3) . .
C15 N2 C13 C12 -171.1(5) . .
Re3 N2 C13 C12 5.1(7) . .
C11 C12 C13 N2 172.9(5) . .
C11 C12 C13 C14 -0.3(8) . .
C15 N1 C14 C9 172.7(5) . .
Re2 N1 C14 C9 -5.5(8) . .
C15 N1 C14 C13 -1.8(5) . .
Re2 N1 C14 C13 179.9(3) . .
C10 C9 C14 N1 -171.8(5) . .
C10 C9 C14 C13 2.2(8) . .
N2 C13 C14 N1 -0.6(5) . .
C12 C13 C14 N1 174.0(4) . .
N2 C13 C14 C9 -175.9(4) . .
C12 C13 C14 C9 -1.3(7) . .
C13 N2 C15 N1 -4.4(6) . .
Re3 N2 C15 N1 179.5(3) . .
C14 N1 C15 N2 4.0(6) . .
Re2 N1 C15 N2 -177.8(3) . .
C20 C71 C16 C17 1.4(9) . .
C71 C16 C17 C18 0.4(9) . .
C16 C17 C18 C19 -2.2(9) . .
C17 C18 C19 N4 -173.0(5) . .
C17 C18 C19 C20 2.1(8) . .
C21 N4 C19 C18 174.2(6) . .
Re3 N4 C19 C18 -1.0(8) . .
C21 N4 C19 C20 -1.4(5) . .
Re3 N4 C19 C20 -176.6(3) . .
C21 N3 C20 C71 -173.2(6) . .
Re1 N3 C20 C71 -2.6(8) . .
C21 N3 C20 C19 2.7(5) . .
Re1 N3 C20 C19 173.3(3) . .
C16 C71 C20 N3 174.1(5) . .
C16 C71 C20 C19 -1.5(8) . .
C18 C19 C20 N3 -176.9(5) . .
N4 C19 C20 N3 -0.8(5) . .
C18 C19 C20 C71 -0.3(8) . .
N4 C19 C20 C71 175.8(4) . .
C20 N3 C21 N4 -4.1(6) . .
Re1 N3 C21 N4 -174.6(3) . .
C19 N4 C21 N3 3.5(6) . .
Re3 N4 C21 N3 178.9(3) . .
C27 C22 C23 C24 -0.6(12) . .
C22 C23 C24 C25 0.2(14) . .
C23 C24 C25 C26 0.5(12) . .
C24 C25 C26 C27 -0.7(10) . .
C24 C25 C26 N11 -179.4(7) . .
C28 N11 C26 C25 179.5(7) . .
C44 N11 C26 C25 6.3(10) . .
C28 N11 C26 C27 0.7(6) . .
C44 N11 C26 C27 -172.5(5) . .
C25 C26 C27 N12 179.9(6) . .
N11 C26 C27 N12 -1.1(6) . .
C25 C26 C27 C22 0.4(9) . .
N11 C26 C27 C22 179.3(5) . .
C28 N12 C27 C26 1.1(6) . .
Re1 N12 C27 C26 -173.6(4) . .
C28 N12 C27 C22 -179.4(6) . .
Re1 N12 C27 C22 5.9(9) . .
C23 C22 C27 C26 0.3(9) . .
C23 C22 C27 N12 -179.2(6) . .
C27 N12 C28 N11 -0.7(6) . .
Re1 N12 C28 N11 174.1(3) . .
C26 N11 C28 N12 0.0(6) . .
C44 N11 C28 N12 172.8(5) . .
C34 C29 C30 C31 -1.0(12) . .
C29 C30 C31 C32 1.1(14) . .
C30 C31 C32 C33 0.3(13) . .
C31 C32 C33 N7 178.6(7) . .
C31 C32 C33 C34 -1.6(11) . .
C35 N7 C33 C32 179.5(7) . .
C48 N7 C33 C32 -0.8(10) . .
C35 N7 C33 C34 -0.2(6) . .
C48 N7 C33 C34 179.5(5) . .
C32 C33 C34 N8 180.0(6) . .
N7 C33 C34 N8 -0.2(6) . .
C32 C33 C34 C29 1.7(9) . .
N7 C33 C34 C29 -178.5(5) . .
C35 N8 C34 C33 0.6(6) . .
Re2 N8 C34 C33 179.5(4) . .
C35 N8 C34 C29 178.6(6) . .
Re2 N8 C34 C29 -2.4(9) . .
C30 C29 C34 C33 -0.4(9) . .
C30 C29 C34 N8 -178.2(6) . .
C34 N8 C35 N7 -0.7(6) . .
Re2 N8 C35 N7 -179.7(3) . .
C33 N7 C35 N8 0.6(6) . .
C48 N7 C35 N8 -179.1(5) . .
C42 N10 C36 C41 -0.9(7) . .
Re3 N10 C36 C41 -179.7(4) . .
C42 N10 C36 C37 177.7(7) . .
Re3 N10 C36 C37 -1.1(10) . .
N10 C36 C37 C38 -178.2(8) . .
C41 C36 C37 C38 0.2(12) . .
C36 C37 C38 C39 -1.9(16) . .
C37 C38 C39 C40 3(2) . .
C38 C39 C40 C41 -1.5(18) . .
N10 C36 C41 C40 179.6(7) . .
C37 C36 C41 C40 0.8(12) . .
N10 C36 C41 N9 0.1(7) . .
C37 C36 C41 N9 -178.6(6) . .
C39 C40 C41 C36 -0.2(14) . .
C39 C40 C41 N9 179.2(9) . .
C42 N9 C41 C36 0.7(7) . .
C43 N9 C41 C36 176.0(5) 3_656 .
C42 N9 C41 C40 -178.7(9) . .
C43 N9 C41 C40 -3.4(12) 3_656 .
C36 N10 C42 N9 1.4(6) . .
Re3 N10 C42 N9 -179.8(3) . .
C41 N9 C42 N10 -1.3(6) . .
C43 N9 C42 N10 -176.2(5) 3_656 .
C28 N11 C44 C45 16.9(7) . .
C26 N11 C44 C45 -171.5(5) . .
N11 C44 C45 C47 -97.8(5) . .
N11 C44 C45 C46 84.8(5) . .
C47 C45 C46 C47 -0.2(7) . 3_656
C44 C45 C46 C47 177.2(4) . 3_656
C47 C45 C46 C43 176.7(4) . .
C44 C45 C46 C43 -6.0(6) . .
N9 C43 C46 C47 -97.1(5) 3_656 3_656
N9 C43 C46 C45 86.1(5) 3_656 .
C46 C45 C47 C46 0.2(7) . 3_656
C44 C45 C47 C46 -177.1(4) . 3_656
C46 C45 C47 C48 -176.2(4) . 3_656
C44 C45 C47 C48 6.5(6) . 3_656
C35 N7 C48 C47 1.5(8) . 3_656
C33 N7 C48 C47 -178.1(5) . 3_656
C56 Re2 C55 O9 -14(8) . .
C57 Re2 C55 O9 72(8) . .
N6 Re2 C55 O9 -143(9) . .
N1 Re2 C55 O9 169(8) . .
N8 Re2 C55 O9 -108(8) . .
C57 Re2 C56 O8 -60(8) . .
C55 Re2 C56 O8 29(8) . .
N6 Re2 C56 O8 -152(8) . .
N1 Re2 C56 O8 79(9) . .
N8 Re2 C56 O8 125(8) . .
C56 Re2 C57 O7 0(12) . .
C55 Re2 C57 O7 -88(12) . .
N6 Re2 C57 O7 93(12) . .
N1 Re2 C57 O7 -178(100) . .
N8 Re2 C57 O7 100(12) . .
C60 Re1 C58 O2 74(99) . .
C59 Re1 C58 O2 -14(99) . .
N12 Re1 C58 O2 -159(100) . .
N5 Re1 C58 O2 -105(99) . .
N3 Re1 C58 O2 166(100) . .
C58 Re1 C59 O1 50(13) . .
C60 Re1 C59 O1 -40(13) . .
N12 Re1 C59 O1 -132(13) . .
N5 Re1 C59 O1 144(13) . .
N3 Re1 C59 O1 169(25) . .
C58 Re1 C60 O3 -93(17) . .
C59 Re1 C60 O3 -6(17) . .
N12 Re1 C60 O3 91(17) . .
N5 Re1 C60 O3 71(18) . .
N3 Re1 C60 O3 174(100) . .
C63 Re3 C61 O6 91(11) . .
C62 Re3 C61 O6 5(11) . .
N10 Re3 C61 O6 -176(100) . .
N4 Re3 C61 O6 -81(12) . .
N2 Re3 C61 O6 -93(11) . .
C63 Re3 C62 O4 40(5) . .
C61 Re3 C62 O4 129(5) . .
N10 Re3 C62 O4 -42(7) . .
N4 Re3 C62 O4 -54(5) . .
N2 Re3 C62 O4 -142(5) . .
C62 Re3 C63 O5 76(11) . .
C61 Re3 C63 O5 -14(11) . .
N10 Re3 C63 O5 -112(11) . .
N4 Re3 C63 O5 166(11) . .
N2 Re3 C63 O5 -72(12) . .
C68 C64 C65 C66 6(3) . .
C64 C65 C66 C67 -7(7) . .
C68 C64 C66 C65 -175(3) . .
C68 C64 C66 C67 1.9(17) . .
C65 C64 C66 C67 177(3) . .
C65 C66 C67 C69 7(8) . .
C64 C66 C67 C69 0(3) . .
C65 C64 C68 C70 179(4) . .
C66 C64 C68 C70 -178(4) . .
C65 C64 C68 C69 -8(5) . .
C66 C64 C68 C69 -5(4) . .
C66 C67 C69 C68 -2(4) . .
C66 C67 C69 C70 -2(4) . .
C70 C68 C69 C67 -180(2) . .
C64 C68 C69 C67 5(5) . .
C64 C68 C69 C70 -176(5) . .
C64 C68 C70 C69 175(5) . .
C67 C69 C70 C68 0(2) . .
