#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:40:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178528 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/33/4063343.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_4063343
loop_
_publ_author_name
'Chuan-Hung Chuang'
'Malaichamy Sathiyendiran'
'Yi-Hsiu Tseng'
'Jing-Yun Wu'
'Kung-Chung Hsu'
'Chen-Hsiung Hung'
'Yuh-Sheng Wen'
'Kuang-Lieh Lu'
_publ_section_title
;
 A Rigidity-Modulated Approach toward the Construction of Metallacycles
 from a Flexible Tetratopic Ligand
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              283
_journal_paper_doi               10.1021/om9007604
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H44 N8 O6 Re2'
_chemical_formula_sum            'C100 H78 N16 O12 Re4'
_chemical_formula_weight         2440.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-11-23T09:50:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.221(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.130(4)
_cell_length_b                   17.621(5)
_cell_length_c                   22.118(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     4620(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28398
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+5.2758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                6284
_reflns_number_total             7738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007604_si_003.cif
_cod_data_source_block           a10262
_cod_original_cell_volume        4621(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063343
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0412(6) 0.7050(3) 0.1539(3) 0.0387(17) Uani 1 1 d . . .
C2 C 0.0954(5) 0.5848(4) 0.1487(3) 0.0358(16) Uani 1 1 d . . .
C3 C 0.1246(5) 0.6707(3) 0.2488(3) 0.0306(15) Uani 1 1 d . . .
C4 C 0.5620(5) 0.8936(3) 0.2669(3) 0.0308(15) Uani 1 1 d . . .
C5 C 0.6398(6) 0.8910(4) 0.1625(3) 0.0383(17) Uani 1 1 d . . .
C6 C 0.5076(5) 1.0069(3) 0.1822(3) 0.0361(16) Uani 1 1 d . . .
C7 C 0.4031(5) 0.6491(3) 0.1680(3) 0.0253(14) Uani 1 1 d . . .
C8 C 0.4174(5) 0.5711(3) 0.1581(3) 0.0337(16) Uani 1 1 d . . .
H8 H 0.3562 0.5365 0.1541 0.04 Uiso 1 1 calc R . .
C9 C 0.5254(6) 0.5470(3) 0.1546(3) 0.0398(17) Uani 1 1 d . . .
H9 H 0.5376 0.4948 0.1479 0.048 Uiso 1 1 calc R . .
C10 C 0.6160(5) 0.5973(3) 0.1606(3) 0.0379(17) Uani 1 1 d . . .
H10 H 0.6884 0.5785 0.1583 0.046 Uiso 1 1 calc R . .
C11 C 0.6017(5) 0.6748(3) 0.1700(3) 0.0319(15) Uani 1 1 d . . .
H11 H 0.6636 0.7088 0.1743 0.038 Uiso 1 1 calc R . .
C12 C 0.4954(5) 0.7009(3) 0.1729(3) 0.0265(14) Uani 1 1 d . . .
C13 C 0.3467(5) 0.7625(3) 0.1796(3) 0.0245(14) Uani 1 1 d . . .
C14 C 0.2746(5) 0.8251(3) 0.1858(3) 0.0233(13) Uani 1 1 d . . .
C15 C 0.2181(5) 0.9393(3) 0.1942(3) 0.0259(14) Uani 1 1 d . . .
C16 C 0.2019(5) 1.0179(3) 0.2015(3) 0.0310(15) Uani 1 1 d . . .
H16 H 0.2635 1.0522 0.2059 0.037 Uiso 1 1 calc R . .
C17 C 0.0957(5) 1.0434(3) 0.2021(3) 0.0362(16) Uani 1 1 d . . .
H17 H 0.084 1.0961 0.2073 0.043 Uiso 1 1 calc R . .
C18 C 0.0038(5) 0.9936(3) 0.1951(3) 0.0351(16) Uani 1 1 d . . .
H18 H -0.0688 1.0136 0.1955 0.042 Uiso 1 1 calc R . .
C19 C 0.0158(5) 0.9157(3) 0.1875(3) 0.0310(15) Uani 1 1 d . . .
H19 H -0.0474 0.8826 0.182 0.037 Uiso 1 1 calc R . .
C20 C 0.1240(5) 0.8880(3) 0.1882(3) 0.0219(13) Uani 1 1 d . . .
C21 C 0.0910(5) 0.7940(3) 0.0440(3) 0.0271(14) Uani 1 1 d . . .
H21 H 0.0674 0.835 0.0662 0.032 Uiso 1 1 calc R . .
C22 C 0.1495(5) 0.6827(3) 0.0212(3) 0.0225(13) Uani 1 1 d . . .
C23 C 0.1868(5) 0.6073(3) 0.0199(3) 0.0336(16) Uani 1 1 d . . .
H23 H 0.2022 0.5778 0.0567 0.04 Uiso 1 1 calc R . .
C24 C 0.2007(6) 0.5765(3) -0.0355(3) 0.0356(16) Uani 1 1 d . . .
C25 C 0.2424(8) 0.4943(3) -0.0368(4) 0.062(2) Uani 1 1 d . . .
H25A H 0.2497 0.4716 0.0043 0.093 Uiso 1 1 calc R . .
H25B H 0.3159 0.4939 -0.0485 0.093 Uiso 1 1 calc R . .
H25C H 0.1882 0.465 -0.067 0.093 Uiso 1 1 calc R . .
C26 C 0.1934(6) 0.5878(3) -0.1513(3) 0.0438(18) Uani 1 1 d . . .
H26A H 0.1776 0.6268 -0.1835 0.066 Uiso 1 1 calc R . .
H26B H 0.1398 0.5458 -0.1622 0.066 Uiso 1 1 calc R . .
H26C H 0.2704 0.5688 -0.1478 0.066 Uiso 1 1 calc R . .
C27 C 0.1815(5) 0.6216(3) -0.0901(3) 0.0334(15) Uani 1 1 d . . .
C28 C 0.1479(5) 0.6974(3) -0.0885(3) 0.0279(14) Uani 1 1 d . . .
H28 H 0.1353 0.7278 -0.1248 0.033 Uiso 1 1 calc R . .
C29 C 0.1335(5) 0.7269(3) -0.0327(3) 0.0253(14) Uani 1 1 d . . .
C30 C 0.0538(5) 0.8601(3) -0.0607(3) 0.0281(14) Uani 1 1 d . . .
H30A H -0.0159 0.8427 -0.0892 0.034 Uiso 1 1 calc R . .
H30B H 0.1108 0.8707 -0.0857 0.034 Uiso 1 1 calc R . .
C31 C 0.0285(5) 0.9339(3) -0.0288(3) 0.0230(13) Uani 1 1 d . . .
C32 C -0.0715(5) 0.9389(3) -0.0090(3) 0.0242(14) Uani 1 1 d . . .
H32 H -0.1213 0.8967 -0.0155 0.029 Uiso 1 1 calc R . .
C33 C 0.1032(5) 0.9963(3) -0.0204(3) 0.0237(13) Uani 1 1 d . . .
C34 C 0.2145(5) 0.9971(3) -0.0417(3) 0.0297(15) Uani 1 1 d . . .
H34A H 0.2017 0.9796 -0.0852 0.036 Uiso 1 1 calc R . .
H34B H 0.2436 1.0497 -0.0401 0.036 Uiso 1 1 calc R . .
C35 C 0.3348(5) 0.9528(3) 0.0587(3) 0.0290(14) Uani 1 1 d . . .
H35 H 0.3118 0.9921 0.0826 0.035 Uiso 1 1 calc R . .
C36 C 0.3519(5) 0.8830(3) -0.0219(3) 0.0291(14) Uani 1 1 d . . .
C37 C 0.3500(5) 0.8518(3) -0.0795(3) 0.0325(15) Uani 1 1 d . . .
H37 H 0.3112 0.8766 -0.116 0.039 Uiso 1 1 calc R . .
C38 C 0.4057(5) 0.7838(3) -0.0832(3) 0.0372(16) Uani 1 1 d . . .
C39 C 0.4055(6) 0.7480(4) -0.1454(3) 0.050(2) Uani 1 1 d . . .
H39A H 0.4489 0.7007 -0.1394 0.075 Uiso 1 1 calc R . .
H39B H 0.4398 0.7831 -0.1705 0.075 Uiso 1 1 calc R . .
H39C H 0.3277 0.7371 -0.1667 0.075 Uiso 1 1 calc R . .
C40 C 0.5150(7) 0.6678(4) -0.0310(4) 0.056(2) Uani 1 1 d . . .
H40A H 0.5009 0.651 -0.0742 0.084 Uiso 1 1 calc R . .
H40B H 0.4805 0.6319 -0.0067 0.084 Uiso 1 1 calc R . .
H40C H 0.5965 0.67 -0.0143 0.084 Uiso 1 1 calc R . .
C41 C 0.4635(5) 0.7472(3) -0.0276(3) 0.0380(17) Uani 1 1 d . . .
C42 C 0.4727(5) 0.7822(3) 0.0291(3) 0.0367(16) Uani 1 1 d . . .
H42 H 0.5164 0.76 0.0655 0.044 Uiso 1 1 calc R . .
C43 C 0.4155(5) 0.8520(3) 0.0320(3) 0.0310(15) Uani 1 1 d . . .
C44 C 0.8525(11) 0.6973(7) 0.8065(6) 0.133(5) Uani 1 1 d . . .
H44A H 0.9067 0.6554 0.8154 0.199 Uiso 1 1 calc R . .
H44B H 0.8873 0.7402 0.7894 0.199 Uiso 1 1 calc R . .
H44C H 0.7856 0.6806 0.7764 0.199 Uiso 1 1 calc R . .
C45 C 0.8191(9) 0.7210(6) 0.8640(5) 0.082(3) Uani 1 1 d . . .
C46 C 0.7417(10) 0.7791(7) 0.8625(7) 0.109(5) Uani 1 1 d . . .
H46 H 0.7095 0.8026 0.8241 0.13 Uiso 1 1 calc R . .
C47 C 0.7113(10) 0.8029(6) 0.9146(8) 0.115(6) Uani 1 1 d . . .
H47 H 0.6605 0.8443 0.9129 0.138 Uiso 1 1 calc R . .
C48 C 0.7548(9) 0.7665(6) 0.9722(7) 0.101(4) Uani 1 1 d . . .
H48 H 0.7326 0.7818 1.009 0.121 Uiso 1 1 calc R . .
C49 C 0.8300(8) 0.7087(5) 0.9722(6) 0.076(3) Uani 1 1 d . . .
H49 H 0.8619 0.6843 1.0101 0.091 Uiso 1 1 calc R . .
C50 C 0.8607(8) 0.6850(5) 0.9192(5) 0.076(3) Uani 1 1 d . . .
H50 H 0.9111 0.6435 0.9206 0.091 Uiso 1 1 calc R . .
N1 N 0.3068(4) 0.6910(2) 0.1726(2) 0.0239(11) Uani 1 1 d . . .
N2 N 0.4552(4) 0.7741(2) 0.1799(2) 0.0264(12) Uani 1 1 d . . .
N3 N 0.3145(4) 0.8967(2) 0.1934(2) 0.0242(11) Uani 1 1 d . . .
N4 N 0.1639(4) 0.8144(2) 0.1821(2) 0.0229(11) Uani 1 1 d . . .
N5 N 0.1220(4) 0.7269(2) 0.0691(2) 0.0251(11) Uani 1 1 d . . .
N6 N 0.0962(4) 0.7982(2) -0.0157(2) 0.0232(11) Uani 1 1 d . . .
N7 N 0.2989(4) 0.9479(2) -0.0028(2) 0.0268(12) Uani 1 1 d . . .
N8 N 0.4055(4) 0.8978(2) 0.0833(2) 0.0297(12) Uani 1 1 d . . .
O1 O -0.1365(4) 0.7122(3) 0.1472(3) 0.0677(17) Uani 1 1 d . . .
O2 O 0.0782(5) 0.5197(2) 0.1417(3) 0.0609(15) Uani 1 1 d . . .
O3 O 0.1281(4) 0.6578(2) 0.3003(2) 0.0468(12) Uani 1 1 d . . .
O4 O 0.6043(4) 0.8894(2) 0.3196(2) 0.0503(13) Uani 1 1 d . . .
O5 O 0.7277(4) 0.8874(3) 0.1497(3) 0.0632(15) Uani 1 1 d . . .
O6 O 0.5137(5) 1.0726(3) 0.1833(2) 0.0614(15) Uani 1 1 d . . .
Re1 Re 0.120048(19) 0.692236(11) 0.164540(11) 0.02235(8) Uani 1 1 d . . .
Re2 Re 0.49291(2) 0.897636(12) 0.181546(12) 0.02668(8) 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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
O1 C1 Re1 179.5(7) . . ?
O2 C2 Re1 176.7(6) . . ?
O3 C3 Re1 179.5(6) . . ?
O4 C4 Re2 178.6(5) . . ?
O5 C5 Re2 178.6(6) . . ?
O6 C6 Re2 178.1(6) . . ?
N1 C7 C8 131.0(5) . . ?
N1 C7 C12 108.0(4) . . ?
C8 C7 C12 121.0(5) . . ?
C9 C8 C7 117.0(6) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.6(6) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 N2 131.4(5) . . ?
C11 C12 C7 120.4(5) . . ?
N2 C12 C7 108.2(5) . . ?
N2 C13 N1 118.4(5) . . ?
N2 C13 C14 120.4(5) . . ?
N1 C13 C14 121.2(5) . . ?
N4 C14 N3 117.9(5) . . ?
N4 C14 C13 120.7(5) . . ?
N3 C14 C13 121.3(5) . . ?
N3 C15 C16 131.9(5) . . ?
N3 C15 C20 108.2(4) . . ?
C16 C15 C20 119.9(5) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 121.9(6) . . ?
C19 C18 H18 119 . . ?
C17 C18 H18 119 . . ?
C18 C19 C20 117.6(5) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
C19 C20 N4 131.7(5) . . ?
C19 C20 C15 120.4(5) . . ?
N4 C20 C15 107.8(5) . . ?
N5 C21 N6 113.2(5) . . ?
N5 C21 H21 123.4 . . ?
N6 C21 H21 123.4 . . ?
C29 C22 C23 119.7(5) . . ?
C29 C22 N5 108.6(4) . . ?
C23 C22 N5 131.6(5) . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C27 120.3(5) . . ?
C23 C24 C25 119.2(6) . . ?
C27 C24 C25 120.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 120.5(6) . . ?
C28 C27 C26 118.8(6) . . ?
C24 C27 C26 120.7(5) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C22 121.9(5) . . ?
C28 C29 N6 132.7(5) . . ?
C22 C29 N6 105.3(5) . . ?
N6 C30 C31 112.7(5) . . ?
N6 C30 H30A 109 . . ?
C31 C30 H30A 109 . . ?
N6 C30 H30B 109 . . ?
C31 C30 H30B 109 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C33 119.5(5) . . ?
C32 C31 C30 118.2(5) . . ?
C33 C31 C30 122.2(5) . . ?
C31 C32 C33 123.0(5) . 3_575 ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 3_575 . ?
C32 C33 C31 117.5(5) 3_575 . ?
C32 C33 C34 118.9(5) 3_575 . ?
C31 C33 C34 123.6(5) . . ?
N7 C34 C33 111.5(5) . . ?
N7 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108 . . ?
N8 C35 N7 114.3(5) . . ?
N8 C35 H35 122.8 . . ?
N7 C35 H35 122.8 . . ?
C37 C36 C43 122.2(5) . . ?
C37 C36 N7 132.3(5) . . ?
C43 C36 N7 105.4(5) . . ?
C36 C37 C38 119.0(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C41 119.6(6) . . ?
C37 C38 C39 120.4(6) . . ?
C41 C38 C39 120.0(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C38 120.6(5) . . ?
C42 C41 C40 119.7(6) . . ?
C38 C41 C40 119.7(6) . . ?
C41 C42 C43 118.8(6) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C36 C43 N8 109.7(5) . . ?
C36 C43 C42 119.3(6) . . ?
N8 C43 C42 130.9(6) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.9(12) . . ?
C50 C45 C44 121.3(12) . . ?
C46 C45 C44 119.7(12) . . ?
C47 C46 C45 121.0(13) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.5(13) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 117.2(12) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C50 C49 C48 122.0(11) . . ?
C50 C49 H49 119 . . ?
C48 C49 H49 119 . . ?
C49 C50 C45 120.3(11) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C13 N1 C7 102.4(4) . . ?
C13 N1 Re1 109.5(3) . . ?
C7 N1 Re1 147.6(4) . . ?
C13 N2 C12 103.0(4) . . ?
C13 N2 Re2 110.5(3) . . ?
C12 N2 Re2 146.1(4) . . ?
C14 N3 C15 103.0(4) . . ?
C14 N3 Re2 108.9(3) . . ?
C15 N3 Re2 146.5(4) . . ?
C14 N4 C20 103.1(4) . . ?
C14 N4 Re1 110.2(3) . . ?
C20 N4 Re1 146.6(4) . . ?
C21 N5 C22 105.5(5) . . ?
C21 N5 Re1 126.1(4) . . ?
C22 N5 Re1 128.3(3) . . ?
C21 N6 C29 107.3(4) . . ?
C21 N6 C30 128.0(4) . . ?
C29 N6 C30 123.9(5) . . ?
C35 N7 C36 106.4(5) . . ?
C35 N7 C34 126.3(5) . . ?
C36 N7 C34 127.1(5) . . ?
C35 N8 C43 104.1(5) . . ?
C35 N8 Re2 122.5(4) . . ?
C43 N8 Re2 133.0(4) . . ?
C3 Re1 C1 87.8(3) . . ?
C3 Re1 C2 87.3(2) . . ?
C1 Re1 C2 88.7(3) . . ?
C3 Re1 N5 174.97(19) . . ?
C1 Re1 N5 93.8(2) . . ?
C2 Re1 N5 97.5(2) . . ?
C3 Re1 N4 93.8(2) . . ?
C1 Re1 N4 96.2(2) . . ?
C2 Re1 N4 175.0(2) . . ?
N5 Re1 N4 81.32(16) . . ?
C3 Re1 N1 95.9(2) . . ?
C1 Re1 N1 173.4(2) . . ?
C2 Re1 N1 96.9(2) . . ?
N5 Re1 N1 82.10(17) . . ?
N4 Re1 N1 78.17(16) . . ?
C4 Re2 C5 88.9(3) . . ?
C4 Re2 C6 90.5(2) . . ?
C5 Re2 C6 88.5(3) . . ?
C4 Re2 N8 176.8(2) . . ?
C5 Re2 N8 93.4(2) . . ?
C6 Re2 N8 91.8(2) . . ?
C4 Re2 N2 91.45(19) . . ?
C5 Re2 N2 97.7(2) . . ?
C6 Re2 N2 173.5(2) . . ?
N8 Re2 N2 86.03(17) . . ?
C4 Re2 N3 96.8(2) . . ?
C5 Re2 N3 173.0(2) . . ?
C6 Re2 N3 95.5(2) . . ?
N8 Re2 N3 80.76(18) . . ?
N2 Re2 N3 78.08(16) . . ?
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
C1 O1 1.141(8) . ?
C1 Re1 1.933(7) . ?
C2 O2 1.171(7) . ?
C2 Re1 1.937(6) . ?
C3 O3 1.153(7) . ?
C3 Re1 1.892(7) . ?
C4 O4 1.172(7) . ?
C4 Re2 1.898(7) . ?
C5 O5 1.161(8) . ?
C5 Re2 1.920(7) . ?
C6 O6 1.159(7) . ?
C6 Re2 1.934(6) . ?
C7 N1 1.404(7) . ?
C7 C8 1.408(7) . ?
C7 C12 1.430(8) . ?
C8 C9 1.395(9) . ?
C8 H8 0.95 . ?
C9 C10 1.395(9) . ?
C9 H9 0.95 . ?
C10 C11 1.398(8) . ?
C10 H10 0.95 . ?
C11 C12 1.384(8) . ?
C11 H11 0.95 . ?
C12 N2 1.398(7) . ?
C13 N2 1.330(7) . ?
C13 N1 1.347(6) . ?
C13 C14 1.432(7) . ?
C14 N4 1.340(7) . ?
C14 N3 1.349(6) . ?
C15 N3 1.393(7) . ?
C15 C16 1.413(7) . ?
C15 C20 1.440(8) . ?
C16 C17 1.367(8) . ?
C16 H16 0.95 . ?
C17 C18 1.401(9) . ?
C17 H17 0.95 . ?
C18 C19 1.395(8) . ?
C18 H18 0.95 . ?
C19 C20 1.397(8) . ?
C19 H19 0.95 . ?
C20 N4 1.400(6) . ?
C21 N5 1.328(6) . ?
C21 N6 1.338(7) . ?
C21 H21 0.95 . ?
C22 C29 1.402(8) . ?
C22 C23 1.405(7) . ?
C22 N5 1.412(7) . ?
C23 C24 1.383(9) . ?
C23 H23 0.95 . ?
C24 C27 1.424(8) . ?
C24 C25 1.536(8) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.512(9) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.399(7) . ?
C28 C29 1.386(8) . ?
C28 H28 0.95 . ?
C29 N6 1.413(6) . ?
C30 N6 1.492(6) . ?
C30 C31 1.541(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.377(8) . ?
C31 C33 1.411(7) . ?
C32 C33 1.407(7) 3_575 ?
C32 H32 0.95 . ?
C33 C32 1.407(7) 3_575 ?
C33 C34 1.521(8) . ?
C34 N7 1.472(7) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 N8 1.332(7) . ?
C35 N7 1.341(7) . ?
C35 H35 0.95 . ?
C36 C37 1.383(8) . ?
C36 C43 1.388(8) . ?
C36 N7 1.419(7) . ?
C37 C38 1.387(8) . ?
C37 H37 0.95 . ?
C38 C41 1.433(9) . ?
C38 C39 1.514(9) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.541(8) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.381(9) . ?
C42 C43 1.420(8) . ?
C42 H42 0.95 . ?
C43 N8 1.418(7) . ?
C44 C45 1.475(15) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C50 1.373(13) . ?
C45 C46 1.385(16) . ?
C46 C47 1.350(17) . ?
C46 H46 0.95 . ?
C47 C48 1.423(16) . ?
C47 H47 0.95 . ?
C48 C49 1.368(13) . ?
C48 H48 0.95 . ?
C49 C50 1.368(13) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
N1 Re1 2.234(5) . ?
N2 Re2 2.223(4) . ?
N3 Re2 2.234(5) . ?
N4 Re1 2.232(4) . ?
N5 Re1 2.201(5) . ?
N8 Re2 2.206(5) . ?
