#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007753.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_7007753
loop_
_publ_author_name
'Casanova, Massimo'
'Zangrando, Ennio'
'Munini, Fabio'
'Iengo, Elisabetta'
'Alessio, Enzo'
_publ_section_title
;
 fac-[Re(CO)3(dmso-O)3](CF3SO3): a new versatile and efficient Re(I)
 precursor for the preparation of mono and polynuclear compounds
 containing fac-[Re(CO)3]+ fragments.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5033
_journal_page_last               5045
_journal_paper_doi               10.1039/b609853c
_journal_year                    2006
_chemical_formula_moiety         'C93 H68 Cl N10 O4 Re, 2(C4 H10 O)'
_chemical_formula_sum            'C97 H78 Cl N10 O5 Re'
_chemical_formula_weight         1685.34
_chemical_name_common
;
mer-tricarbonyl-chloro-bis((5-(4'pyridyl)-10,15,20-triphenyl-
porphyrin))--rhenium(i) bis(diethylether) solvate
;
_chemical_name_systematic
;
mer-tricarbonyl-chloro-bis[(5-(4'pyridyl)-10,15,20-triphenyl-porphyrin)]-
-rhenium(I) bis(diethylether) solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 103.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.559(4)
_cell_length_b                   31.546(5)
_cell_length_c                   18.352(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8749(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47924
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+14.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                6610
_reflns_number_total             8450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609853c.txt
_cod_data_source_block           13-rev
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7007753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Re Re 0.01193(2) 0.251298(9) 0.44364(2) 0.0615(2) Uani 1 1 d . . .
Cl1 Cl -0.04119(14) 0.32004(6) 0.37321(13) 0.0766(6) Uani 1 1 d . . .
C1X C -0.0921(6) 0.2170(2) 0.3927(5) 0.067(2) Uani 1 1 d . . .
C2X C -0.0522(6) 0.2660(3) 0.5203(6) 0.074(2) Uani 1 1 d . . .
C3X C 0.0638(6) 0.1978(3) 0.5024(5) 0.065(2) Uani 1 1 d . . .
O1 O -0.1520(4) 0.19535(17) 0.3629(4) 0.0782(16) Uani 1 1 d . . .
O2 O -0.0937(5) 0.27531(18) 0.5648(4) 0.100(2) Uani 1 1 d . . .
O3 O 0.0871(4) 0.1705(2) 0.5313(4) 0.0914(19) Uani 1 1 d . . .
N1 N 0.3221(4) 0.16938(19) 0.1204(4) 0.0623(17) Uani 1 1 d . . .
H1A H 0.3567 0.1861 0.1016 0.075 Uiso 1 1 calc R . .
N2 N 0.4464(4) 0.1573(2) 0.0225(4) 0.0672(17) Uani 1 1 d . . .
N3 N 0.4923(5) 0.25189(18) 0.0342(4) 0.0644(19) Uani 1 1 d . . .
H3A H 0.4510 0.2365 0.0468 0.077 Uiso 1 1 calc R . .
N4 N 0.3619(4) 0.2640(2) 0.1263(4) 0.0629(17) Uani 1 1 d . . .
C1 C 0.2705(5) 0.1816(2) 0.1698(5) 0.063(2) Uani 1 1 d . . .
C2 C 0.2252(5) 0.1443(2) 0.1893(5) 0.067(2) Uani 1 1 d . . .
H2 H 0.1870 0.1437 0.2227 0.080 Uiso 1 1 calc R . .
C3 C 0.2475(6) 0.1098(3) 0.1505(5) 0.075(2) Uani 1 1 d . . .
H3 H 0.2273 0.0814 0.1522 0.090 Uiso 1 1 calc R . .
C4 C 0.3090(5) 0.1257(2) 0.1060(5) 0.064(2) Uani 1 1 d . . .
C5 C 0.3475(6) 0.1003(2) 0.0562(5) 0.075(2) Uani 1 1 d . . .
C6 C 0.4112(6) 0.1155(2) 0.0184(5) 0.070(2) Uani 1 1 d . . .
C7 C 0.4547(6) 0.0899(3) -0.0325(5) 0.076(2) Uani 1 1 d . . .
H7 H 0.4434 0.0610 -0.0458 0.091 Uiso 1 1 calc R . .
C8 C 0.5140(6) 0.1162(3) -0.0561(5) 0.075(2) Uani 1 1 d . . .
H8 H 0.5509 0.1085 -0.0884 0.090 Uiso 1 1 calc R . .
C9 C 0.5097(6) 0.1586(2) -0.0218(5) 0.068(2) Uani 1 1 d . . .
C10 C 0.5621(6) 0.1952(3) -0.0333(5) 0.068(2) Uani 1 1 d . . .
C11 C 0.5541(6) 0.2373(3) -0.0046(5) 0.066(2) Uani 1 1 d . . .
C12 C 0.6140(6) 0.2732(3) -0.0125(5) 0.071(2) Uani 1 1 d . . .
H12 H 0.6625 0.2721 -0.0356 0.085 Uiso 1 1 calc R . .
C13 C 0.5852(6) 0.3087(3) 0.0207(5) 0.072(2) Uani 1 1 d . . .
H13 H 0.6103 0.3363 0.0241 0.086 Uiso 1 1 calc R . .
C14 C 0.5074(5) 0.2952(2) 0.0498(4) 0.064(2) Uani 1 1 d . . .
C15 C 0.4574(5) 0.3220(2) 0.0896(5) 0.066(2) Uani 1 1 d . . .
C16 C 0.3869(5) 0.3075(2) 0.1211(5) 0.063(2) Uani 1 1 d . . .
C17 C 0.3298(6) 0.3340(2) 0.1574(5) 0.070(2) Uani 1 1 d . . .
H17 H 0.3311 0.3640 0.1606 0.084 Uiso 1 1 calc R . .
C18 C 0.2745(6) 0.3076(2) 0.1857(5) 0.071(2) Uani 1 1 d . . .
H18 H 0.2312 0.3160 0.2115 0.085 Uiso 1 1 calc R . .
C19 C 0.2962(6) 0.2631(3) 0.1676(5) 0.067(2) Uani 1 1 d . . .
C20 C 0.2559(5) 0.2251(2) 0.1914(4) 0.058(2) Uani 1 1 d . . .
N5 N 0.5216(5) 0.38300(19) 0.6714(4) 0.0739(19) Uani 1 1 d . . .
N6 N 0.6676(5) 0.44725(19) 0.7254(5) 0.086(2) Uani 1 1 d . . .
H6A H 0.6115 0.4494 0.7019 0.103 Uiso 1 1 calc R . .
N7 N 0.5522(4) 0.51623(19) 0.6468(4) 0.0699(18) Uani 1 1 d . . .
N8 N 0.4042(4) 0.45171(19) 0.5933(4) 0.0705(18) Uani 1 1 d . . .
H8A H 0.4606 0.4495 0.6159 0.085 Uiso 1 1 calc R . .
C21 C 0.4440(6) 0.3584(2) 0.6414(5) 0.075(2) Uani 1 1 d . . .
C22 C 0.4665(7) 0.3133(2) 0.6636(5) 0.082(3) Uani 1 1 d . . .
H22 H 0.4278 0.2897 0.6512 0.099 Uiso 1 1 calc R . .
C23 C 0.5525(6) 0.3119(2) 0.7047(5) 0.078(3) Uani 1 1 d . . .
H23 H 0.5836 0.2872 0.7259 0.094 Uiso 1 1 calc R . .
C24 C 0.5887(6) 0.3558(2) 0.7104(5) 0.078(2) Uani 1 1 d . . .
C25 C 0.6775(6) 0.3675(2) 0.7474(5) 0.081(3) Uani 1 1 d . . .
C26 C 0.7121(6) 0.4101(3) 0.7542(6) 0.088(3) Uani 1 1 d . . .
C27 C 0.8070(6) 0.4207(3) 0.7900(6) 0.097(3) Uani 1 1 d . . .
H27 H 0.8523 0.4016 0.8133 0.116 Uiso 1 1 calc R . .
C28 C 0.8149(7) 0.4642(3) 0.7819(6) 0.100(3) Uani 1 1 d . . .
H28 H 0.8671 0.4804 0.8000 0.120 Uiso 1 1 calc R . .
C29 C 0.7304(6) 0.4809(3) 0.7415(6) 0.084(3) Uani 1 1 d . . .
C30 C 0.7115(6) 0.5248(2) 0.7188(5) 0.076(2) Uani 1 1 d . . .
C31 C 0.6296(6) 0.5408(2) 0.6754(5) 0.072(2) Uani 1 1 d . . .
C32 C 0.6075(6) 0.5858(2) 0.6538(5) 0.072(2) Uani 1 1 d . . .
H32 H 0.6467 0.6093 0.6655 0.086 Uiso 1 1 calc R . .
C33 C 0.5203(6) 0.5874(2) 0.6138(5) 0.076(2) Uani 1 1 d . . .
H33 H 0.4899 0.6122 0.5924 0.091 Uiso 1 1 calc R . .
C34 C 0.4817(6) 0.5441(2) 0.6098(5) 0.070(2) Uani 1 1 d . . .
C35 C 0.3935(5) 0.5321(2) 0.5721(5) 0.067(2) Uani 1 1 d . . .
C36 C 0.3600(5) 0.4896(2) 0.5673(5) 0.069(2) Uani 1 1 d . . .
C37 C 0.2635(6) 0.4791(3) 0.5333(5) 0.082(3) Uani 1 1 d . . .
H37 H 0.2179 0.4985 0.5119 0.098 Uiso 1 1 calc R . .
C38 C 0.2549(6) 0.4353(3) 0.5398(5) 0.081(3) Uani 1 1 d . . .
H38 H 0.2021 0.4193 0.5233 0.097 Uiso 1 1 calc R . .
C39 C 0.3438(6) 0.4180(2) 0.5772(5) 0.072(2) Uani 1 1 d . . .
C40 C 0.3630(6) 0.3741(2) 0.5960(5) 0.070(2) Uani 1 1 d . . .
N11 N 0.0870(4) 0.23865(19) 0.3527(4) 0.0606(18) Uani 1 1 d . . .
N12 N 0.1364(4) 0.28904(18) 0.4974(4) 0.0643(17) Uani 1 1 d . . .
C41 C 0.0577(6) 0.2527(2) 0.2797(5) 0.062(2) Uani 1 1 d . . .
H41 H 0.0005 0.2651 0.2650 0.074 Uiso 1 1 calc R . .
C42 C 0.1098(6) 0.2493(2) 0.2252(5) 0.061(2) Uani 1 1 d . . .
H42 H 0.0871 0.2596 0.1757 0.074 Uiso 1 1 calc R . .
C43 C 0.1959(5) 0.2304(2) 0.2450(5) 0.059(2) Uani 1 1 d . . .
C44 C 0.2245(5) 0.2149(2) 0.3209(5) 0.066(2) Uani 1 1 d . . .
H44 H 0.2805 0.2014 0.3366 0.079 Uiso 1 1 calc R . .
C45 C 0.1692(5) 0.2198(2) 0.3726(5) 0.068(2) Uani 1 1 d . . .
H45 H 0.1900 0.2096 0.4225 0.081 Uiso 1 1 calc R . .
C46 C 0.1747(5) 0.3158(2) 0.4533(5) 0.065(2) Uani 1 1 d . . .
H46 H 0.1503 0.3168 0.4006 0.079 Uiso 1 1 calc R . .
C47 C 0.2499(5) 0.3421(2) 0.4852(5) 0.067(2) Uani 1 1 d . . .
H47 H 0.2751 0.3592 0.4531 0.081 Uiso 1 1 calc R . .
C48 C 0.2870(6) 0.3430(2) 0.5636(5) 0.069(2) Uani 1 1 d . . .
C49 C 0.2488(6) 0.3136(3) 0.6087(5) 0.076(2) Uani 1 1 d . . .
H49 H 0.2732 0.3116 0.6612 0.091 Uiso 1 1 calc R . .
C50 C 0.1756(6) 0.2881(2) 0.5745(5) 0.074(2) Uani 1 1 d . . .
H50 H 0.1517 0.2695 0.6053 0.088 Uiso 1 1 calc R . .
C51 C 0.3129(6) 0.05297(19) 0.0403(5) 0.104(4) Uani 1 1 d G . .
C52 C 0.2454(6) 0.0436(3) -0.0221(5) 0.127(4) Uani 1 1 d G . .
H52 H 0.2202 0.0655 -0.0562 0.153 Uiso 1 1 calc R . .
C53 C 0.2146(5) 0.0023(3) -0.0348(5) 0.155(5) Uani 1 1 d G . .
H53 H 0.1684 -0.0041 -0.0775 0.185 Uiso 1 1 calc R . .
C54 C 0.2514(7) -0.0297(2) 0.0149(7) 0.140(5) Uani 1 1 d G . .
H54 H 0.2304 -0.0580 0.0063 0.168 Uiso 1 1 calc R . .
C55 C 0.3189(8) -0.0204(2) 0.0774(6) 0.171(6) Uani 1 1 d G . .
H55 H 0.3441 -0.0423 0.1114 0.205 Uiso 1 1 calc R . .
C56 C 0.3497(6) 0.0210(3) 0.0901(5) 0.146(5) Uani 1 1 d G . .
H56 H 0.3959 0.0274 0.1328 0.175 Uiso 1 1 calc R . .
C57 C 0.6296(6) 0.1875(2) -0.0801(5) 0.068(2) Uani 1 1 d . . .
C58 C 0.7107(7) 0.1665(4) -0.0509(6) 0.105(3) Uani 1 1 d . . .
H58 H 0.7262 0.1588 0.0007 0.126 Uiso 1 1 calc R . .
C59 C 0.7700(7) 0.1565(4) -0.0974(7) 0.107(3) Uani 1 1 d . . .
H59 H 0.8243 0.1427 -0.0758 0.128 Uiso 1 1 calc R . .
C60 C 0.7501(7) 0.1664(3) -0.1721(6) 0.086(3) Uani 1 1 d . . .
H60 H 0.7885 0.1583 -0.2029 0.103 Uiso 1 1 calc R . .
C61 C 0.6706(9) 0.1893(4) -0.2029(7) 0.122(4) Uani 1 1 d . . .
H61 H 0.6562 0.1971 -0.2543 0.147 Uiso 1 1 calc R . .
C62 C 0.6128(8) 0.2003(4) -0.1559(7) 0.114(4) Uani 1 1 d . . .
H62 H 0.5616 0.2167 -0.1762 0.137 Uiso 1 1 calc R . .
C63 C 0.4817(5) 0.3697(2) 0.0998(5) 0.070(2) Uani 1 1 d . . .
C64 C 0.4828(6) 0.3960(3) 0.0349(6) 0.084(3) Uani 1 1 d . . .
H64 H 0.4663 0.3844 -0.0142 0.101 Uiso 1 1 calc R . .
C65 C 0.5092(7) 0.4402(3) 0.0459(7) 0.101(3) Uani 1 1 d . . .
H65 H 0.5140 0.4570 0.0041 0.121 Uiso 1 1 calc R . .
C66 C 0.5281(7) 0.4585(3) 0.1190(7) 0.098(3) Uani 1 1 d . . .
H66 H 0.5433 0.4877 0.1254 0.118 Uiso 1 1 calc R . .
C67 C 0.5244(6) 0.4339(3) 0.1807(6) 0.083(3) Uani 1 1 d . . .
H67 H 0.5364 0.4464 0.2292 0.100 Uiso 1 1 calc R . .
C68 C 0.5021(6) 0.3890(3) 0.1722(6) 0.075(2) Uani 1 1 d . . .
H68 H 0.5013 0.3724 0.2152 0.090 Uiso 1 1 calc R . .
C69 C 0.3288(6) 0.5668(2) 0.5379(6) 0.075(2) Uani 1 1 d . . .
C70 C 0.2996(7) 0.5704(3) 0.4591(7) 0.094(3) Uani 1 1 d . . .
H70 H 0.3256 0.5523 0.4290 0.113 Uiso 1 1 calc R . .
C71 C 0.2343(8) 0.5992(4) 0.4226(9) 0.125(4) Uani 1 1 d . . .
H71 H 0.2174 0.6018 0.3695 0.150 Uiso 1 1 calc R . .
C72 C 0.1956(8) 0.6242(3) 0.4705(9) 0.116(4) Uani 1 1 d . . .
H72 H 0.1504 0.6434 0.4472 0.139 Uiso 1 1 calc R . .
C73 C 0.2171(8) 0.6230(3) 0.5469(9) 0.119(4) Uani 1 1 d . . .
H73 H 0.1885 0.6409 0.5755 0.143 Uiso 1 1 calc R . .
C74 C 0.2876(7) 0.5926(3) 0.5840(7) 0.103(3) Uani 1 1 d . . .
H74 H 0.3047 0.5904 0.6371 0.123 Uiso 1 1 calc R . .
C75 C 0.7875(6) 0.5572(2) 0.7435(6) 0.072(2) Uani 1 1 d . . .
C76 C 0.8310(7) 0.5737(3) 0.6893(6) 0.093(3) Uani 1 1 d . . .
H76 H 0.8128 0.5644 0.6387 0.112 Uiso 1 1 calc R . .
C77 C 0.9014(7) 0.6039(3) 0.7093(7) 0.096(3) Uani 1 1 d . . .
H77 H 0.9286 0.6148 0.6720 0.116 Uiso 1 1 calc R . .
C78 C 0.9305(6) 0.6173(3) 0.7843(7) 0.085(3) Uani 1 1 d . . .
H78 H 0.9777 0.6370 0.7983 0.102 Uiso 1 1 calc R . .
C79 C 0.8875(6) 0.6007(3) 0.8396(7) 0.092(3) Uani 1 1 d . . .
H79 H 0.9060 0.6097 0.8903 0.111 Uiso 1 1 calc R . .
C80 C 0.8170(6) 0.5706(3) 0.8187(6) 0.078(2) Uani 1 1 d . . .
H80 H 0.7897 0.5596 0.8558 0.094 Uiso 1 1 calc R . .
C81 C 0.7421(6) 0.3309(3) 0.7789(6) 0.080(3) Uani 1 1 d . . .
C82 C 0.7568(6) 0.3177(3) 0.8538(6) 0.082(3) Uani 1 1 d . . .
H82 H 0.7260 0.3315 0.8860 0.098 Uiso 1 1 calc R . .
C83 C 0.8171(6) 0.2838(3) 0.8833(6) 0.082(3) Uani 1 1 d . . .
H83 H 0.8255 0.2751 0.9341 0.098 Uiso 1 1 calc R . .
C84 C 0.8632(7) 0.2638(3) 0.8357(7) 0.091(3) Uani 1 1 d . . .
H84 H 0.9031 0.2414 0.8545 0.109 Uiso 1 1 calc R . .
C85 C 0.8506(7) 0.2770(3) 0.7588(7) 0.098(3) Uani 1 1 d . . .
H85 H 0.8826 0.2639 0.7269 0.117 Uiso 1 1 calc R . .
C86 C 0.7903(7) 0.3096(3) 0.7319(6) 0.094(3) Uani 1 1 d . . .
H86 H 0.7810 0.3180 0.6808 0.113 Uiso 1 1 calc R . .
C92 C 0.9644(11) 0.6059(5) 0.4958(8) 0.161(5) Uiso 1 1 d D . .
C91 C 0.9511(8) 0.6229(4) 0.4134(7) 0.116(4) Uiso 1 1 d D . .
O10 O 0.9176(16) 0.6066(8) 0.3399(11) 0.370(12) Uiso 1 1 d D . .
C93 C 0.9840(16) 0.6110(8) 0.2958(13) 0.218(9) Uiso 1 1 d D . .
C94 C 0.9695(16) 0.5702(8) 0.2606(14) 0.237(9) Uiso 1 1 d D . .
C96 C 0.818(2) 0.4805(12) 0.299(2) 0.344(17) Uiso 1 1 d D . .
C95 C 0.7348(12) 0.5056(6) 0.2573(10) 0.160(5) Uiso 1 1 d D . .
O20 O 0.7492(16) 0.5513(7) 0.2503(15) 0.366(12) Uiso 1 1 d D . .
C97 C 0.6616(17) 0.5577(9) 0.2051(18) 0.288(14) Uiso 1 1 d D . .
C98 C 0.5794(11) 0.5744(5) 0.1800(9) 0.148(5) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 '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 0.0136 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0227 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -7.2020 10.7760 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2413 0.3112 '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
C2X Re C1X 88.2(4) . . ?
C2X Re C3X 91.2(3) . . ?
C1X Re C3X 88.5(3) . . ?
C2X Re N12 95.2(3) . . ?
C1X Re N12 176.5(3) . . ?
C3X Re N12 90.8(3) . . ?
C2X Re N11 176.4(3) . . ?
C1X Re N11 93.6(3) . . ?
C3X Re N11 92.0(3) . . ?
N12 Re N11 83.0(2) . . ?
C2X Re Cl1 90.2(2) . . ?
C1X Re Cl1 95.4(2) . . ?
C3X Re Cl1 175.8(2) . . ?
N12 Re Cl1 85.14(17) . . ?
N11 Re Cl1 86.50(17) . . ?
O1 C1X Re 177.5(6) . . ?
O2 C2X Re 177.6(8) . . ?
O3 C3X Re 177.5(8) . . ?
C1 N1 C4 108.2(6) . . ?
C9 N2 C6 107.9(6) . . ?
C11 N3 C14 108.7(7) . . ?
C19 N4 C16 107.2(6) . . ?
N1 C1 C20 125.9(7) . . ?
N1 C1 C2 108.7(6) . . ?
C20 C1 C2 125.1(7) . . ?
C3 C2 C1 108.2(7) . . ?
C2 C3 C4 106.9(7) . . ?
N1 C4 C5 126.6(7) . . ?
N1 C4 C3 108.1(6) . . ?
C5 C4 C3 125.3(7) . . ?
C6 C5 C4 124.3(7) . . ?
C6 C5 C51 118.1(7) . . ?
C4 C5 C51 117.5(7) . . ?
N2 C6 C5 126.2(7) . . ?
N2 C6 C7 107.7(7) . . ?
C5 C6 C7 126.1(7) . . ?
C8 C7 C6 107.7(7) . . ?
C7 C8 C9 107.8(7) . . ?
N2 C9 C10 126.5(7) . . ?
N2 C9 C8 108.8(7) . . ?
C10 C9 C8 124.7(8) . . ?
C11 C10 C9 125.1(8) . . ?
C11 C10 C57 118.8(7) . . ?
C9 C10 C57 116.1(7) . . ?
N3 C11 C10 128.0(7) . . ?
N3 C11 C12 108.5(7) . . ?
C10 C11 C12 123.5(8) . . ?
C13 C12 C11 107.1(8) . . ?
C12 C13 C14 107.2(7) . . ?
N3 C14 C15 125.6(7) . . ?
N3 C14 C13 108.4(7) . . ?
C15 C14 C13 126.0(7) . . ?
C16 C15 C14 124.7(7) . . ?
C16 C15 C63 116.7(7) . . ?
C14 C15 C63 118.6(7) . . ?
C15 C16 N4 125.3(7) . . ?
C15 C16 C17 126.7(7) . . ?
N4 C16 C17 107.9(7) . . ?
C18 C17 C16 108.7(7) . . ?
C17 C18 C19 106.7(8) . . ?
N4 C19 C20 126.4(7) . . ?
N4 C19 C18 109.3(7) . . ?
C20 C19 C18 124.3(8) . . ?
C1 C20 C19 125.4(8) . . ?
C1 C20 C43 116.1(6) . . ?
C19 C20 C43 118.4(6) . . ?
C24 N5 C21 108.7(6) . . ?
C26 N6 C29 107.0(7) . . ?
C31 N7 C34 108.9(6) . . ?
C36 N8 C39 109.0(6) . . ?
C40 C21 N5 125.9(7) . . ?
C40 C21 C22 127.2(7) . . ?
N5 C21 C22 106.9(7) . . ?
C23 C22 C21 108.3(7) . . ?
C22 C23 C24 108.2(7) . . ?
N5 C24 C25 126.7(7) . . ?
N5 C24 C23 108.0(7) . . ?
C25 C24 C23 125.3(8) . . ?
C24 C25 C26 125.3(8) . . ?
C24 C25 C81 116.8(7) . . ?
C26 C25 C81 117.8(8) . . ?
N6 C26 C25 127.3(8) . . ?
N6 C26 C27 109.0(7) . . ?
C25 C26 C27 123.5(8) . . ?
C28 C27 C26 106.0(8) . . ?
C27 C28 C29 108.7(8) . . ?
N6 C29 C28 109.3(7) . . ?
N6 C29 C30 124.6(8) . . ?
C28 C29 C30 126.0(8) . . ?
C31 C30 C29 126.0(7) . . ?
C31 C30 C75 116.7(7) . . ?
C29 C30 C75 117.3(8) . . ?
N7 C31 C30 125.5(7) . . ?
N7 C31 C32 107.4(7) . . ?
C30 C31 C32 127.1(7) . . ?
C33 C32 C31 108.0(7) . . ?
C32 C33 C34 109.2(7) . . ?
C35 C34 N7 126.7(7) . . ?
C35 C34 C33 126.7(8) . . ?
N7 C34 C33 106.5(7) . . ?
C34 C35 C36 124.8(7) . . ?
C34 C35 C69 118.1(7) . . ?
C36 C35 C69 117.0(7) . . ?
N8 C36 C35 129.3(7) . . ?
N8 C36 C37 108.1(6) . . ?
C35 C36 C37 122.5(7) . . ?
C38 C37 C36 106.6(8) . . ?
C37 C38 C39 107.7(7) . . ?
N8 C39 C40 126.1(7) . . ?
N8 C39 C38 108.6(7) . . ?
C40 C39 C38 125.3(7) . . ?
C21 C40 C39 125.2(7) . . ?
C21 C40 C48 119.8(7) . . ?
C39 C40 C48 115.0(7) . . ?
C45 N11 C41 117.8(7) . . ?
C45 N11 Re 118.9(6) . . ?
C41 N11 Re 122.9(5) . . ?
C46 N12 C50 117.1(7) . . ?
C46 N12 Re 119.9(6) . . ?
C50 N12 Re 123.0(5) . . ?
N11 C41 C42 122.8(7) . . ?
C43 C42 C41 120.3(8) . . ?
C42 C43 C44 116.2(7) . . ?
C42 C43 C20 124.3(7) . . ?
C44 C43 C20 119.4(7) . . ?
C45 C44 C43 120.5(7) . . ?
N11 C45 C44 122.4(8) . . ?
N12 C46 C47 122.0(8) . . ?
C48 C47 C46 121.3(8) . . ?
C47 C48 C49 116.1(7) . . ?
C47 C48 C40 119.6(7) . . ?
C49 C48 C40 124.3(8) . . ?
C50 C49 C48 120.2(8) . . ?
N12 C50 C49 123.2(7) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C5 120.5(7) . . ?
C56 C51 C5 119.5(7) . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C57 C58 116.5(8) . . ?
C62 C57 C10 121.2(8) . . ?
C58 C57 C10 122.2(8) . . ?
C57 C58 C59 121.4(10) . . ?
C60 C59 C58 121.5(9) . . ?
C59 C60 C61 118.7(9) . . ?
C60 C61 C62 119.6(10) . . ?
C57 C62 C61 122.0(10) . . ?
C68 C63 C64 118.4(8) . . ?
C68 C63 C15 121.3(7) . . ?
C64 C63 C15 120.3(8) . . ?
C65 C64 C63 119.4(9) . . ?
C66 C65 C64 120.6(10) . . ?
C67 C66 C65 120.1(9) . . ?
C66 C67 C68 120.8(9) . . ?
C63 C68 C67 120.6(8) . . ?
C70 C69 C74 118.6(9) . . ?
C70 C69 C35 120.2(8) . . ?
C74 C69 C35 120.7(9) . . ?
C71 C70 C69 124.1(11) . . ?
C70 C71 C72 115.3(13) . . ?
C73 C72 C71 126.0(12) . . ?
C72 C73 C74 117.4(11) . . ?
C69 C74 C73 118.7(11) . . ?
C80 C75 C76 118.3(8) . . ?
C80 C75 C30 122.2(8) . . ?
C76 C75 C30 119.5(8) . . ?
C75 C76 C77 121.6(10) . . ?
C78 C77 C76 119.9(10) . . ?
C77 C78 C79 118.9(9) . . ?
C80 C79 C78 120.4(9) . . ?
C75 C80 C79 120.8(9) . . ?
C82 C81 C86 117.6(8) . . ?
C82 C81 C25 121.8(9) . . ?
C86 C81 C25 120.5(9) . . ?
C81 C82 C83 121.9(9) . . ?
C84 C83 C82 118.8(10) . . ?
C83 C84 C85 120.7(9) . . ?
C86 C85 C84 118.9(10) . . ?
C85 C86 C81 122.1(10) . . ?
O10 C91 C92 136.4(16) . . ?
C91 O10 C93 110.1(19) . . ?
C94 C93 O10 96(2) . . ?
O20 C95 C96 115(2) . . ?
C97 O20 C95 92.6(18) . . ?
C98 C97 O20 160(3) . . ?
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
Re C2X 1.964(10) . ?
Re C1X 1.986(9) . ?
Re C3X 2.061(11) . ?
Re N12 2.288(6) . ?
Re N11 2.288(7) . ?
Re Cl1 2.559(2) . ?
C1X O1 1.180(9) . ?
C2X O2 1.193(10) . ?
C3X O3 1.032(9) . ?
N1 C1 1.400(10) . ?
N1 C4 1.410(9) . ?
N2 C9 1.419(10) . ?
N2 C6 1.422(10) . ?
N3 C11 1.404(11) . ?
N3 C14 1.404(9) . ?
N4 C19 1.411(11) . ?
N4 C16 1.437(10) . ?
C1 C20 1.461(11) . ?
C1 C2 1.462(11) . ?
C2 C3 1.388(11) . ?
C3 C4 1.485(11) . ?
C4 C5 1.447(11) . ?
C5 C6 1.423(12) . ?
C5 C51 1.591(10) . ?
C6 C7 1.509(12) . ?
C7 C8 1.383(12) . ?
C8 C9 1.488(11) . ?
C9 C10 1.457(11) . ?
C10 C11 1.444(12) . ?
C10 C57 1.525(12) . ?
C11 C12 1.495(12) . ?
C12 C13 1.400(12) . ?
C13 C14 1.496(11) . ?
C14 C15 1.458(12) . ?
C15 C16 1.431(11) . ?
C15 C63 1.552(11) . ?
C16 C17 1.487(11) . ?
C17 C18 1.384(12) . ?
C18 C19 1.499(11) . ?
C19 C20 1.466(12) . ?
C20 C43 1.518(11) . ?
N5 C24 1.410(11) . ?
N5 C21 1.429(10) . ?
N6 C26 1.398(10) . ?
N6 C29 1.423(11) . ?
N7 C31 1.423(10) . ?
N7 C34 1.444(10) . ?
N8 C36 1.403(10) . ?
N8 C39 1.404(10) . ?
C21 C40 1.424(12) . ?
C21 C22 1.498(11) . ?
C22 C23 1.373(12) . ?
C23 C24 1.488(11) . ?
C24 C25 1.435(12) . ?
C25 C26 1.444(11) . ?
C25 C81 1.550(12) . ?
C26 C27 1.503(12) . ?
C27 C28 1.389(12) . ?
C28 C29 1.446(12) . ?
C29 C30 1.457(12) . ?
C30 C31 1.425(12) . ?
C30 C75 1.547(12) . ?
C31 C32 1.494(11) . ?
C32 C33 1.382(11) . ?
C33 C34 1.486(11) . ?
C34 C35 1.433(11) . ?
C35 C36 1.433(11) . ?
C35 C69 1.519(12) . ?
C36 C37 1.520(12) . ?
C37 C38 1.396(12) . ?
C38 C39 1.494(12) . ?
C39 C40 1.441(11) . ?
C40 C48 1.542(11) . ?
N11 C45 1.379(10) . ?
N11 C41 1.381(11) . ?
N12 C46 1.397(10) . ?
N12 C50 1.403(10) . ?
C41 C42 1.434(13) . ?
C42 C43 1.430(11) . ?
C43 C44 1.443(11) . ?
C44 C45 1.434(11) . ?
C46 C47 1.440(11) . ?
C47 C48 1.417(11) . ?
C48 C49 1.461(12) . ?
C49 C50 1.413(11) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C62 1.411(13) . ?
C57 C58 1.413(13) . ?
C58 C59 1.433(15) . ?
C59 C60 1.368(14) . ?
C60 C61 1.427(15) . ?
C61 C62 1.429(15) . ?
C63 C68 1.426(12) . ?
C63 C64 1.456(12) . ?
C64 C65 1.453(13) . ?
C65 C66 1.426(14) . ?
C66 C67 1.387(14) . ?
C67 C68 1.457(12) . ?
C69 C70 1.412(13) . ?
C69 C74 1.432(13) . ?
C70 C71 1.409(15) . ?
C71 C72 1.416(18) . ?
C72 C73 1.363(16) . ?
C73 C74 1.494(16) . ?
C75 C80 1.411(12) . ?
C75 C76 1.428(13) . ?
C76 C77 1.432(13) . ?
C77 C78 1.410(14) . ?
C78 C79 1.440(14) . ?
C79 C80 1.432(12) . ?
C81 C82 1.402(13) . ?
C81 C86 1.438(14) . ?
C82 C83 1.441(12) . ?
C83 C84 1.404(14) . ?
C84 C85 1.439(15) . ?
C85 C86 1.400(14) . ?
C92 C91 1.570(14) . ?
C91 O10 1.421(15) . ?
O10 C93 1.463(15) . ?
C93 C94 1.433(17) . ?
C96 C95 1.558(19) . ?
C95 O20 1.469(15) . ?
O20 C97 1.431(15) . ?
C97 C98 1.359(18) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2X Re C1X O1 -117(17) . . . . ?
C3X Re C1X O1 -25(17) . . . . ?
N12 Re C1X O1 54(20) . . . . ?
N11 Re C1X O1 66(17) . . . . ?
Cl1 Re C1X O1 153(17) . . . . ?
C1X Re C2X O2 -51(18) . . . . ?
C3X Re C2X O2 -139(18) . . . . ?
N12 Re C2X O2 130(18) . . . . ?
N11 Re C2X O2 69(20) . . . . ?
Cl1 Re C2X O2 44(18) . . . . ?
C2X Re C3X O3 67(20) . . . . ?
C1X Re C3X O3 -21(20) . . . . ?
N12 Re C3X O3 163(20) . . . . ?
N11 Re C3X O3 -114(20) . . . . ?
Cl1 Re C3X O3 177(100) . . . . ?
C4 N1 C1 C20 -171.6(8) . . . . ?
C4 N1 C1 C2 1.8(9) . . . . ?
N1 C1 C2 C3 -1.4(9) . . . . ?
C20 C1 C2 C3 172.0(8) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C1 N1 C4 C5 178.1(8) . . . . ?
C1 N1 C4 C3 -1.5(9) . . . . ?
C2 C3 C4 N1 0.6(9) . . . . ?
C2 C3 C4 C5 -178.9(8) . . . . ?
N1 C4 C5 C6 5.3(14) . . . . ?
C3 C4 C5 C6 -175.2(8) . . . . ?
N1 C4 C5 C51 -171.8(8) . . . . ?
C3 C4 C5 C51 7.7(13) . . . . ?
C9 N2 C6 C5 178.3(8) . . . . ?
C9 N2 C6 C7 -0.8(9) . . . . ?
C4 C5 C6 N2 -0.5(15) . . . . ?
C51 C5 C6 N2 176.6(8) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C51 C5 C6 C7 -4.4(13) . . . . ?
N2 C6 C7 C8 0.7(10) . . . . ?
C5 C6 C7 C8 -178.4(9) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C6 N2 C9 C10 -179.8(8) . . . . ?
C6 N2 C9 C8 0.7(9) . . . . ?
C7 C8 C9 N2 -0.2(10) . . . . ?
C7 C8 C9 C10 -179.8(8) . . . . ?
N2 C9 C10 C11 -4.0(13) . . . . ?
C8 C9 C10 C11 175.4(8) . . . . ?
N2 C9 C10 C57 176.5(7) . . . . ?
C8 C9 C10 C57 -4.0(12) . . . . ?
C14 N3 C11 C10 -178.5(8) . . . . ?
C14 N3 C11 C12 1.7(9) . . . . ?
C9 C10 C11 N3 -4.8(14) . . . . ?
C57 C10 C11 N3 174.6(8) . . . . ?
C9 C10 C11 C12 175.0(8) . . . . ?
C57 C10 C11 C12 -5.6(12) . . . . ?
N3 C11 C12 C13 -1.2(9) . . . . ?
C10 C11 C12 C13 179.0(8) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C11 N3 C14 C15 -179.7(7) . . . . ?
C11 N3 C14 C13 -1.5(9) . . . . ?
C12 C13 C14 N3 0.8(9) . . . . ?
C12 C13 C14 C15 178.9(8) . . . . ?
N3 C14 C15 C16 2.1(13) . . . . ?
C13 C14 C15 C16 -175.7(7) . . . . ?
N3 C14 C15 C63 -178.3(7) . . . . ?
C13 C14 C15 C63 3.9(12) . . . . ?
C14 C15 C16 N4 8.0(13) . . . . ?
C63 C15 C16 N4 -171.6(7) . . . . ?
C14 C15 C16 C17 -175.3(8) . . . . ?
C63 C15 C16 C17 5.1(12) . . . . ?
C19 N4 C16 C15 174.0(7) . . . . ?
C19 N4 C16 C17 -3.3(8) . . . . ?
C15 C16 C17 C18 -175.3(8) . . . . ?
N4 C16 C17 C18 1.9(9) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C16 N4 C19 C20 -175.2(7) . . . . ?
C16 N4 C19 C18 3.4(9) . . . . ?
C17 C18 C19 N4 -2.2(10) . . . . ?
C17 C18 C19 C20 176.4(8) . . . . ?
N1 C1 C20 C19 -2.9(13) . . . . ?
C2 C1 C20 C19 -175.3(8) . . . . ?
N1 C1 C20 C43 179.0(7) . . . . ?
C2 C1 C20 C43 6.7(11) . . . . ?
N4 C19 C20 C1 -6.7(13) . . . . ?
C18 C19 C20 C1 174.9(8) . . . . ?
N4 C19 C20 C43 171.3(7) . . . . ?
C18 C19 C20 C43 -7.1(12) . . . . ?
C24 N5 C21 C40 -177.5(9) . . . . ?
C24 N5 C21 C22 -0.5(10) . . . . ?
C40 C21 C22 C23 177.3(9) . . . . ?
N5 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C21 N5 C24 C25 178.5(9) . . . . ?
C21 N5 C24 C23 0.4(10) . . . . ?
C22 C23 C24 N5 -0.1(11) . . . . ?
C22 C23 C24 C25 -178.2(9) . . . . ?
N5 C24 C25 C26 3.5(16) . . . . ?
C23 C24 C25 C26 -178.7(10) . . . . ?
N5 C24 C25 C81 -173.3(9) . . . . ?
C23 C24 C25 C81 4.5(15) . . . . ?
C29 N6 C26 C25 -175.8(10) . . . . ?
C29 N6 C26 C27 0.0(11) . . . . ?
C24 C25 C26 N6 -1.5(18) . . . . ?
C81 C25 C26 N6 175.3(10) . . . . ?
C24 C25 C26 C27 -176.7(10) . . . . ?
C81 C25 C26 C27 0.1(15) . . . . ?
N6 C26 C27 C28 0.9(12) . . . . ?
C25 C26 C27 C28 176.8(10) . . . . ?
C26 C27 C28 C29 -1.4(13) . . . . ?
C26 N6 C29 C28 -0.8(12) . . . . ?
C26 N6 C29 C30 178.0(10) . . . . ?
C27 C28 C29 N6 1.4(13) . . . . ?
C27 C28 C29 C30 -177.4(10) . . . . ?
N6 C29 C30 C31 -2.3(16) . . . . ?
C28 C29 C30 C31 176.3(10) . . . . ?
N6 C29 C30 C75 178.2(9) . . . . ?
C28 C29 C30 C75 -3.2(15) . . . . ?
C34 N7 C31 C30 176.6(8) . . . . ?
C34 N7 C31 C32 -1.5(9) . . . . ?
C29 C30 C31 N7 -0.1(15) . . . . ?
C75 C30 C31 N7 179.4(8) . . . . ?
C29 C30 C31 C32 177.6(9) . . . . ?
C75 C30 C31 C32 -2.9(14) . . . . ?
N7 C31 C32 C33 -0.1(10) . . . . ?
C30 C31 C32 C33 -178.2(9) . . . . ?
C31 C32 C33 C34 1.6(10) . . . . ?
C31 N7 C34 C35 178.7(8) . . . . ?
C31 N7 C34 C33 2.5(9) . . . . ?
C32 C33 C34 C35 -178.8(8) . . . . ?
C32 C33 C34 N7 -2.5(10) . . . . ?
N7 C34 C35 C36 2.1(13) . . . . ?
C33 C34 C35 C36 177.5(8) . . . . ?
N7 C34 C35 C69 179.0(8) . . . . ?
C33 C34 C35 C69 -5.6(13) . . . . ?
C39 N8 C36 C35 178.8(9) . . . . ?
C39 N8 C36 C37 1.1(9) . . . . ?
C34 C35 C36 N8 -3.5(14) . . . . ?
C69 C35 C36 N8 179.6(8) . . . . ?
C34 C35 C36 C37 173.9(8) . . . . ?
C69 C35 C36 C37 -3.1(12) . . . . ?
N8 C36 C37 C38 -0.8(10) . . . . ?
C35 C36 C37 C38 -178.6(8) . . . . ?
C36 C37 C38 C39 0.1(10) . . . . ?
C36 N8 C39 C40 -178.9(8) . . . . ?
C36 N8 C39 C38 -1.0(10) . . . . ?
C37 C38 C39 N8 0.5(10) . . . . ?
C37 C38 C39 C40 178.5(9) . . . . ?
N5 C21 C40 C39 -4.8(15) . . . . ?
C22 C21 C40 C39 178.8(9) . . . . ?
N5 C21 C40 C48 176.0(8) . . . . ?
C22 C21 C40 C48 -0.3(14) . . . . ?
N8 C39 C40 C21 7.6(15) . . . . ?
C38 C39 C40 C21 -170.0(9) . . . . ?
N8 C39 C40 C48 -173.2(8) . . . . ?
C38 C39 C40 C48 9.2(13) . . . . ?
C2X Re N11 C45 118(5) . . . . ?
C1X Re N11 C45 -121.8(5) . . . . ?
C3X Re N11 C45 -33.2(5) . . . . ?
N12 Re N11 C45 57.4(5) . . . . ?
Cl1 Re N11 C45 142.9(5) . . . . ?
C2X Re N11 C41 -55(5) . . . . ?
C1X Re N11 C41 64.6(6) . . . . ?
C3X Re N11 C41 153.2(6) . . . . ?
N12 Re N11 C41 -116.2(5) . . . . ?
Cl1 Re N11 C41 -30.7(5) . . . . ?
C2X Re N12 C46 -132.7(6) . . . . ?
C1X Re N12 C46 56(5) . . . . ?
C3X Re N12 C46 136.0(6) . . . . ?
N11 Re N12 C46 44.1(5) . . . . ?
Cl1 Re N12 C46 -42.9(5) . . . . ?
C2X Re N12 C50 44.5(6) . . . . ?
C1X Re N12 C50 -126(5) . . . . ?
C3X Re N12 C50 -46.8(6) . . . . ?
N11 Re N12 C50 -138.6(6) . . . . ?
Cl1 Re N12 C50 134.3(6) . . . . ?
C45 N11 C41 C42 -1.5(10) . . . . ?
Re N11 C41 C42 172.1(5) . . . . ?
N11 C41 C42 C43 0.6(10) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C41 C42 C43 C20 179.6(6) . . . . ?
C1 C20 C43 C42 -111.4(8) . . . . ?
C19 C20 C43 C42 70.4(9) . . . . ?
C1 C20 C43 C44 67.1(9) . . . . ?
C19 C20 C43 C44 -111.0(8) . . . . ?
C42 C43 C44 C45 -1.7(10) . . . . ?
C20 C43 C44 C45 179.7(6) . . . . ?
C41 N11 C45 C44 0.8(10) . . . . ?
Re N11 C45 C44 -173.1(5) . . . . ?
C43 C44 C45 N11 0.8(11) . . . . ?
C50 N12 C46 C47 -1.2(10) . . . . ?
Re N12 C46 C47 176.2(5) . . . . ?
N12 C46 C47 C48 -2.0(11) . . . . ?
C46 C47 C48 C49 4.3(11) . . . . ?
C46 C47 C48 C40 -175.5(7) . . . . ?
C21 C40 C48 C47 -125.0(9) . . . . ?
C39 C40 C48 C47 55.8(10) . . . . ?
C21 C40 C48 C49 55.3(12) . . . . ?
C39 C40 C48 C49 -124.0(9) . . . . ?
C47 C48 C49 C50 -3.6(12) . . . . ?
C40 C48 C49 C50 176.1(7) . . . . ?
C46 N12 C50 C49 1.9(11) . . . . ?
Re N12 C50 C49 -175.5(6) . . . . ?
C48 C49 C50 N12 0.6(13) . . . . ?
C6 C5 C51 C52 -83.0(9) . . . . ?
C4 C5 C51 C52 94.3(9) . . . . ?
C6 C5 C51 C56 98.1(9) . . . . ?
C4 C5 C51 C56 -84.6(9) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C5 C51 C52 C53 -178.9(7) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C5 C51 C56 C55 178.9(7) . . . . ?
C11 C10 C57 C62 -77.3(11) . . . . ?
C9 C10 C57 C62 102.1(10) . . . . ?
C11 C10 C57 C58 104.3(10) . . . . ?
C9 C10 C57 C58 -76.2(11) . . . . ?
C62 C57 C58 C59 -3.7(15) . . . . ?
C10 C57 C58 C59 174.8(9) . . . . ?
C57 C58 C59 C60 -0.8(17) . . . . ?
C58 C59 C60 C61 3.4(17) . . . . ?
C59 C60 C61 C62 -1.6(18) . . . . ?
C58 C57 C62 C61 5.5(16) . . . . ?
C10 C57 C62 C61 -173.0(10) . . . . ?
C60 C61 C62 C57 -3.1(19) . . . . ?
C16 C15 C63 C68 53.9(10) . . . . ?
C14 C15 C63 C68 -125.7(8) . . . . ?
C16 C15 C63 C64 -125.3(8) . . . . ?
C14 C15 C63 C64 55.1(11) . . . . ?
C68 C63 C64 C65 3.4(12) . . . . ?
C15 C63 C64 C65 -177.5(8) . . . . ?
C63 C64 C65 C66 -4.3(14) . . . . ?
C64 C65 C66 C67 2.3(15) . . . . ?
C65 C66 C67 C68 0.6(14) . . . . ?
C64 C63 C68 C67 -0.5(12) . . . . ?
C15 C63 C68 C67 -179.7(7) . . . . ?
C66 C67 C68 C63 -1.5(13) . . . . ?
C34 C35 C69 C70 111.0(9) . . . . ?
C36 C35 C69 C70 -71.9(11) . . . . ?
C34 C35 C69 C74 -77.5(11) . . . . ?
C36 C35 C69 C74 99.7(10) . . . . ?
C74 C69 C70 C71 2.6(15) . . . . ?
C35 C69 C70 C71 174.4(10) . . . . ?
C69 C70 C71 C72 -2.4(17) . . . . ?
C70 C71 C72 C73 1.3(18) . . . . ?
C71 C72 C73 C74 -0.5(18) . . . . ?
C70 C69 C74 C73 -1.6(14) . . . . ?
C35 C69 C74 C73 -173.3(8) . . . . ?
C72 C73 C74 C69 0.6(15) . . . . ?
C31 C30 C75 C80 108.6(10) . . . . ?
C29 C30 C75 C80 -71.9(11) . . . . ?
C31 C30 C75 C76 -72.8(11) . . . . ?
C29 C30 C75 C76 106.7(10) . . . . ?
C80 C75 C76 C77 -1.6(13) . . . . ?
C30 C75 C76 C77 179.8(8) . . . . ?
C75 C76 C77 C78 1.3(15) . . . . ?
C76 C77 C78 C79 -0.9(14) . . . . ?
C77 C78 C79 C80 0.7(13) . . . . ?
C76 C75 C80 C79 1.4(12) . . . . ?
C30 C75 C80 C79 180.0(8) . . . . ?
C78 C79 C80 C75 -0.9(13) . . . . ?
C24 C25 C81 C82 -94.7(11) . . . . ?
C26 C25 C81 C82 88.2(11) . . . . ?
C24 C25 C81 C86 86.1(11) . . . . ?
C26 C25 C81 C86 -91.0(11) . . . . ?
C86 C81 C82 C83 -0.6(12) . . . . ?
C25 C81 C82 C83 -179.8(8) . . . . ?
C81 C82 C83 C84 0.8(13) . . . . ?
C82 C83 C84 C85 0.1(13) . . . . ?
C83 C84 C85 C86 -1.1(14) . . . . ?
C84 C85 C86 C81 1.3(14) . . . . ?
C82 C81 C86 C85 -0.5(13) . . . . ?
C25 C81 C86 C85 178.7(8) . . . . ?
C92 C91 O10 C93 -125(2) . . . . ?
C91 O10 C93 C94 138(2) . . . . ?
C96 C95 O20 C97 175(2) . . . . ?
C95 O20 C97 C98 130(8) . . . . ?
