#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339630.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_4339630
loop_
_publ_author_name
'Toganoh, Motoki'
'Ikeda, Shinya'
'Furuta, Hiroyuki'
_publ_section_title
;
 Synthesis, reactivity, and properties of N-fused porphyrin rhenium(I)
 tricarbonyl complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10003
_journal_page_last               10015
_journal_paper_doi               10.1021/ic701208g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C47.5 H27 Cl N5 O5 Re'
_chemical_formula_weight         969.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.175(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.386(2)
_cell_length_b                   9.4452(5)
_cell_length_c                   23.9734(12)
_cell_measurement_temperature    223(2)
_cell_volume                     7661.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22101
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.706
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                5759
_reflns_number_total             7135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701208g-file004.cif
_cod_data_source_block           Re(21-NFTPP)(CO)3
_cod_original_cell_volume        7661.2(7)
_cod_original_formula_sum        'C47.50 H27 Cl N5 O5 Re'
_cod_database_code               4339630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.18234(10) 0.6406(4) 0.45653(16) 0.0306(8) Uani 1 1 d .
C2 C 0.21587(10) 0.5851(4) 0.50842(16) 0.0314(8) Uani 1 1 d .
C3 C 0.20388(10) 0.5969(4) 0.55605(16) 0.0329(8) Uani 1 1 d .
C4 C 0.16513(10) 0.6588(3) 0.53194(16) 0.0292(8) Uani 1 1 d .
C5 C 0.14387(10) 0.7265(4) 0.56063(16) 0.0295(8) Uani 1 1 d .
C6 C 0.10989(10) 0.8082(4) 0.52606(16) 0.0291(8) Uani 1 1 d .
C7 C 0.09521(10) 0.9278(4) 0.54837(16) 0.0335(8) Uani 1 1 d .
H1 H 0.1023 0.9515 0.5894 0.040 Uiso 1 1 calc R
C8 C 0.06918(11) 0.9985(4) 0.49802(18) 0.0361(9) Uani 1 1 d .
H2 H 0.0548 1.0789 0.4981 0.043 Uiso 1 1 calc R
C9 C 0.06804(10) 0.9260(4) 0.44499(16) 0.0303(8) Uani 1 1 d .
C10 C 0.05451(10) 0.9795(3) 0.38395(17) 0.0313(8) Uani 1 1 d .
C11 C 0.07209(10) 0.9411(4) 0.34449(16) 0.0316(8) Uani 1 1 d .
C12 C 0.06685(12) 1.0068(4) 0.28777(18) 0.0439(10) Uani 1 1 d .
H3 H 0.0491 1.0790 0.2678 0.053 Uiso 1 1 calc R
C13 C 0.09188(12) 0.9467(4) 0.26831(18) 0.0449(10) Uani 1 1 d .
H4 H 0.0954 0.9721 0.2335 0.054 Uiso 1 1 calc R
C14 C 0.11260(10) 0.8347(4) 0.31138(17) 0.0319(8) Uani 1 1 d .
C15 C 0.14028(10) 0.7448(4) 0.30177(16) 0.0308(8) Uani 1 1 d .
C16 C 0.17095(10) 0.6566(4) 0.33938(16) 0.0303(8) Uani 1 1 d .
C17 C 0.19582(10) 0.5780(4) 0.31883(17) 0.0336(8) Uani 1 1 d .
H5 H 0.1911 0.5667 0.2777 0.040 Uiso 1 1 calc R
C18 C 0.22741(11) 0.5218(4) 0.36750(18) 0.0358(9) Uani 1 1 d .
H6 H 0.2476 0.4685 0.3649 0.043 Uiso 1 1 calc R
C19 C 0.22443(10) 0.5577(4) 0.42192(17) 0.0333(8) Uani 1 1 d .
C20 C 0.24233(10) 0.5311(4) 0.48588(17) 0.0328(8) Uani 1 1 d .
N1 N 0.15213(8) 0.6729(3) 0.46684(13) 0.0286(7) Uani 1 1 d .
N2 N 0.09068(8) 0.8086(3) 0.46287(13) 0.0281(7) Uani 1 1 d .
N3 N 0.09945(8) 0.8318(3) 0.35652(13) 0.0286(7) Uani 1 1 d .
N4 N 0.18906(8) 0.6337(3) 0.40433(14) 0.0327(7) Uani 1 1 d .
N5 N 0.22699(9) 0.5495(3) 0.61771(14) 0.0395(8) Uani 1 1 d .
O1 O 0.26300(8) 0.5635(4) 0.63848(13) 0.0583(8) Uani 1 1 d .
O2 O 0.21016(9) 0.4936(3) 0.64632(14) 0.0573(8) Uani 1 1 d .
C21 C 0.16017(10) 0.7414(4) 0.62866(16) 0.0317(8) Uani 1 1 d .
C22 C 0.19667(11) 0.8043(4) 0.66176(18) 0.0414(10) Uani 1 1 d .
H7 H 0.2121 0.8307 0.6415 0.050 Uiso 1 1 calc R
C23 C 0.21049(13) 0.8283(4) 0.7243(2) 0.0527(12) Uani 1 1 d .
H8 H 0.2350 0.8707 0.7459 0.063 Uiso 1 1 calc R
C24 C 0.18800(14) 0.7895(5) 0.7546(2) 0.0555(12) Uani 1 1 d .
H9 H 0.1971 0.8068 0.7966 0.067 Uiso 1 1 calc R
C25 C 0.15216(12) 0.7253(5) 0.72283(18) 0.0484(11) Uani 1 1 d .
H10 H 0.1372 0.6973 0.7435 0.058 Uiso 1 1 calc R
C26 C 0.13815(11) 0.7019(4) 0.66016(18) 0.0393(9) Uani 1 1 d .
H11 H 0.1137 0.6591 0.6389 0.047 Uiso 1 1 calc R
C27 C 0.02357(10) 1.0915(4) 0.36587(16) 0.0316(8) Uani 1 1 d .
C28 C -0.00990(10) 1.0636(4) 0.37583(17) 0.0371(9) Uani 1 1 d .
H12 H -0.0118 0.9788 0.3941 0.045 Uiso 1 1 calc R
C29 C -0.04025(12) 1.1612(4) 0.35879(19) 0.0441(10) Uani 1 1 d .
H13 H -0.0624 1.1421 0.3658 0.053 Uiso 1 1 calc R
C30 C -0.03769(13) 1.2869(4) 0.33136(19) 0.0485(11) Uani 1 1 d .
H14 H -0.0583 1.3518 0.3192 0.058 Uiso 1 1 calc R
C31 C -0.00464(13) 1.3161(4) 0.32211(19) 0.0456(11) Uani 1 1 d .
H15 H -0.0030 1.4010 0.3037 0.055 Uiso 1 1 calc R
C32 C 0.02614(11) 1.2202(4) 0.33993(18) 0.0391(9) Uani 1 1 d .
H16 H 0.0487 1.2420 0.3345 0.047 Uiso 1 1 calc R
C33 C 0.13637(10) 0.7487(4) 0.23667(16) 0.0341(8) Uani 1 1 d .
C34 C 0.10420(13) 0.6878(5) 0.1895(2) 0.0551(12) Uani 1 1 d .
H17 H 0.0840 0.6485 0.1973 0.066 Uiso 1 1 calc R
C35 C 0.10203(16) 0.6852(5) 0.1299(2) 0.0698(15) Uani 1 1 d .
H18 H 0.0804 0.6434 0.0982 0.084 Uiso 1 1 calc R
C36 C 0.13114(17) 0.7429(5) 0.1177(2) 0.0638(13) Uani 1 1 d .
H19 H 0.1299 0.7372 0.0782 0.077 Uiso 1 1 calc R
C37 C 0.16229(15) 0.8094(5) 0.1634(2) 0.0583(13) Uani 1 1 d .
H20 H 0.1816 0.8530 0.1546 0.070 Uiso 1 1 calc R
C38 C 0.16506(13) 0.8116(4) 0.22279(19) 0.0446(10) Uani 1 1 d .
H21 H 0.1865 0.8561 0.2539 0.053 Uiso 1 1 calc R
C39 C 0.27968(10) 0.4524(4) 0.51660(17) 0.0333(8) Uani 1 1 d .
C40 C 0.30935(10) 0.4712(4) 0.49651(18) 0.0398(9) Uani 1 1 d .
H22 H 0.3060 0.5367 0.4657 0.048 Uiso 1 1 calc R
C41 C 0.34372(12) 0.3926(5) 0.5223(2) 0.0508(11) Uani 1 1 d .
H23 H 0.3632 0.4046 0.5083 0.061 Uiso 1 1 calc R
C42 C 0.34929(12) 0.2971(5) 0.5682(2) 0.0491(11) Uani 1 1 d .
H24 H 0.3727 0.2459 0.5859 0.059 Uiso 1 1 calc R
C43 C 0.32030(12) 0.2767(4) 0.58824(19) 0.0466(10) Uani 1 1 d .
H25 H 0.3241 0.2111 0.6192 0.056 Uiso 1 1 calc R
C44 C 0.28531(11) 0.3538(4) 0.56237(18) 0.0387(9) Uani 1 1 d .
H26 H 0.2657 0.3392 0.5758 0.046 Uiso 1 1 calc R
C45 C 0.03583(11) 0.6542(4) 0.35256(17) 0.0357(9) Uani 1 1 d .
O3 O 0.00245(8) 0.6637(3) 0.32441(16) 0.0622(9) Uani 1 1 d .
C46 C 0.09618(10) 0.5131(4) 0.34607(18) 0.0337(9) Uani 1 1 d .
O4 O 0.09736(8) 0.4325(3) 0.31071(13) 0.0502(7) Uani 1 1 d .
C47 C 0.08507(11) 0.4907(4) 0.44846(17) 0.0353(9) Uani 1 1 d .
O5 O 0.08056(9) 0.3960(3) 0.47500(14) 0.0581(8) Uani 1 1 d .
C48 C 0.0056(5) 0.5440(10) 0.5310(6) 0.111(6) Uani 0.50 1 d PD
H27 H -0.0019 0.5894 0.5578 0.6(3) Uiso 0.50 1 d P
H28 H 0.0345 0.5294 0.5578 0.17(6) Uiso 0.50 1 d P
Cl1 Cl 0.00418(18) 0.6694(7) 0.4760(3) 0.135(2) Uani 0.50 1 d PD
Cl2 Cl -0.01655(18) 0.3864(6) 0.4936(3) 0.1064(17) Uani 0.50 1 d PD
Re1 Re 0.091767(4) 0.648036(14) 0.402869(6) 0.02832(6) 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 N4 134.2(3) . .
N1 C1 C2 115.6(3) . .
N4 C1 C2 109.9(3) . .
C3 C2 C20 149.7(3) . .
C3 C2 C1 102.3(3) . .
C20 C2 C1 107.2(3) . .
C2 C3 N5 123.8(3) . .
C2 C3 C4 108.8(3) . .
N5 C3 C4 127.3(3) . .
C5 C4 N1 119.4(3) . .
C5 C4 C3 132.2(3) . .
N1 C4 C3 107.1(3) . .
C4 C5 C6 121.0(3) . .
C4 C5 C21 121.8(3) . .
C6 C5 C21 116.0(3) . .
N2 C6 C5 124.5(3) . .
N2 C6 C7 107.6(3) . .
C5 C6 C7 126.4(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 H1 126.4 . .
C6 C7 H1 126.4 . .
C7 C8 C9 107.1(3) . .
C7 C8 H2 126.5 . .
C9 C8 H2 126.5 . .
N2 C9 C10 121.3(3) . .
N2 C9 C8 109.5(3) . .
C10 C9 C8 127.4(3) . .
C11 C10 C9 122.4(3) . .
C11 C10 C27 120.9(3) . .
C9 C10 C27 116.4(3) . .
N3 C11 C10 124.2(3) . .
N3 C11 C12 108.0(3) . .
C10 C11 C12 127.7(3) . .
C13 C12 C11 108.3(3) . .
C13 C12 H3 125.8 . .
C11 C12 H3 125.8 . .
C12 C13 C14 107.6(4) . .
C12 C13 H4 126.2 . .
C14 C13 H4 126.2 . .
N3 C14 C15 130.1(3) . .
N3 C14 C13 108.4(3) . .
C15 C14 C13 121.5(3) . .
C16 C15 C14 134.6(3) . .
C16 C15 C33 112.1(3) . .
C14 C15 C33 113.2(3) . .
C15 C16 N4 132.5(3) . .
C15 C16 C17 124.3(3) . .
N4 C16 C17 102.8(3) . .
C18 C17 C16 111.1(3) . .
C18 C17 H5 124.4 . .
C16 C17 H5 124.4 . .
C17 C18 C19 108.6(3) . .
C17 C18 H6 125.7 . .
C19 C18 H6 125.7 . .
C18 C19 N4 106.4(3) . .
C18 C19 C20 141.5(3) . .
N4 C19 C20 111.6(3) . .
C2 C20 C19 105.4(3) . .
C2 C20 C39 131.4(3) . .
C19 C20 C39 123.0(3) . .
C1 N1 C4 105.6(3) . .
C1 N1 Re1 125.5(2) . .
C4 N1 Re1 122.6(2) . .
C9 N2 C6 108.4(3) . .
C9 N2 Re1 124.6(2) . .
C6 N2 Re1 126.8(2) . .
C14 N3 C11 107.5(3) . .
C14 N3 Re1 126.8(2) . .
C11 N3 Re1 117.3(2) . .
C1 N4 C19 105.3(3) . .
C1 N4 C16 143.0(3) . .
C19 N4 C16 110.8(3) . .
O1 N5 O2 123.6(3) . .
O1 N5 C3 117.5(3) . .
O2 N5 C3 118.9(3) . .
C26 C21 C22 118.2(4) . .
C26 C21 C5 120.8(3) . .
C22 C21 C5 120.9(3) . .
C23 C22 C21 121.0(4) . .
C23 C22 H7 119.5 . .
C21 C22 H7 119.5 . .
C24 C23 C22 120.0(4) . .
C24 C23 H8 120.0 . .
C22 C23 H8 120.0 . .
C25 C24 C23 119.9(4) . .
C25 C24 H9 120.1 . .
C23 C24 H9 120.1 . .
C24 C25 C26 120.3(4) . .
C24 C25 H10 119.9 . .
C26 C25 H10 119.9 . .
C25 C26 C21 120.8(4) . .
C25 C26 H11 119.6 . .
C21 C26 H11 119.6 . .
C32 C27 C28 118.7(3) . .
C32 C27 C10 124.0(3) . .
C28 C27 C10 117.3(3) . .
C29 C28 C27 120.5(4) . .
C29 C28 H12 119.8 . .
C27 C28 H12 119.8 . .
C30 C29 C28 120.0(4) . .
C30 C29 H13 120.0 . .
C28 C29 H13 120.0 . .
C31 C30 C29 119.9(4) . .
C31 C30 H14 120.0 . .
C29 C30 H14 120.0 . .
C30 C31 C32 120.5(4) . .
C30 C31 H15 119.8 . .
C32 C31 H15 119.8 . .
C31 C32 C27 120.4(4) . .
C31 C32 H16 119.8 . .
C27 C32 H16 119.8 . .
C34 C33 C38 118.4(4) . .
C34 C33 C15 120.5(4) . .
C38 C33 C15 121.1(3) . .
C33 C34 C35 119.9(5) . .
C33 C34 H17 120.1 . .
C35 C34 H17 120.1 . .
C36 C35 C34 120.8(4) . .
C36 C35 H18 119.6 . .
C34 C35 H18 119.6 . .
C35 C36 C37 120.0(5) . .
C35 C36 H19 120.0 . .
C37 C36 H19 120.0 . .
C36 C37 C38 119.9(5) . .
C36 C37 H20 120.1 . .
C38 C37 H20 120.1 . .
C37 C38 C33 120.9(4) . .
C37 C38 H21 119.5 . .
C33 C38 H21 119.5 . .
C44 C39 C40 118.9(3) . .
C44 C39 C20 121.9(3) . .
C40 C39 C20 119.1(3) . .
C41 C40 C39 120.2(4) . .
C41 C40 H22 119.9 . .
C39 C40 H22 119.9 . .
C42 C41 C40 120.5(4) . .
C42 C41 H23 119.7 . .
C40 C41 H23 119.7 . .
C41 C42 C43 120.1(4) . .
C41 C42 H24 120.0 . .
C43 C42 H24 120.0 . .
C42 C43 C44 120.2(4) . .
C42 C43 H25 119.9 . .
C44 C43 H25 119.9 . .
C39 C44 C43 120.2(4) . .
C39 C44 H26 119.9 . .
C43 C44 H26 119.9 . .
O3 C45 Re1 176.4(4) . .
O4 C46 Re1 177.5(3) . .
O5 C47 Re1 179.0(4) . .
Cl2 C48 C48 79.6(11) 5_566 5_566
Cl2 C48 Cl2 116.6(12) 5_566 .
C48 C48 Cl2 37.0(5) 5_566 .
Cl2 C48 Cl1 21.8(6) 5_566 .
C48 C48 Cl1 75.0(8) 5_566 .
Cl2 C48 Cl1 109.4(8) . .
Cl2 C48 Cl1 131.1(13) 5_566 5_566
C48 C48 Cl1 56.1(5) 5_566 5_566
Cl2 C48 Cl1 24.7(2) . 5_566
Cl1 C48 Cl1 131.1(8) . 5_566
Cl2 C48 H27 113.7(10) 5_566 .
C48 C48 H27 150(2) 5_566 .
Cl2 C48 H27 122.6(11) . .
Cl1 C48 H27 107.0(8) . .
Cl1 C48 H27 115.0(9) 5_566 .
Cl2 C48 H28 83.1(13) 5_566 .
C48 C48 H28 108.2(19) 5_566 .
Cl2 C48 H28 110.9(9) . .
Cl1 C48 H28 104.8(9) . .
Cl1 C48 H28 91.4(7) 5_566 .
H27 C48 H28 100.5(12) . .
Cl2 Cl1 C48 27.6(9) 5_566 .
Cl2 Cl1 C48 58.5(7) 5_566 5_566
C48 Cl1 C48 48.9(8) . 5_566
Cl1 Cl2 C48 130.6(15) 5_566 5_566
Cl1 Cl2 C48 96.9(8) 5_566 .
C48 Cl2 C48 63.4(12) 5_566 .
Cl1 Cl2 Cl2 111.9(8) 5_566 5_566
C48 Cl2 Cl2 40.2(8) 5_566 5_566
C48 Cl2 Cl2 23.2(4) . 5_566
C45 Re1 C46 88.51(15) . .
C45 Re1 C47 90.59(15) . .
C46 Re1 C47 87.80(16) . .
C45 Re1 N2 94.30(13) . .
C46 Re1 N2 174.31(13) . .
C47 Re1 N2 97.10(14) . .
C45 Re1 N1 169.84(13) . .
C46 Re1 N1 101.46(13) . .
C47 Re1 N1 91.72(13) . .
N2 Re1 N1 75.60(11) . .
C45 Re1 N3 90.00(13) . .
C46 Re1 N3 95.66(14) . .
C47 Re1 N3 176.50(13) . .
N2 Re1 N3 79.42(11) . .
N1 Re1 N3 87.11(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.291(5) .
C1 N4 1.379(5) .
C1 C2 1.438(5) .
C2 C3 1.397(5) .
C2 C20 1.410(5) .
C3 N5 1.430(4) .
C3 C4 1.436(5) .
C4 C5 1.407(5) .
C4 N1 1.430(4) .
C5 C6 1.414(5) .
C5 C21 1.485(5) .
C6 N2 1.373(4) .
C6 C7 1.454(5) .
C7 C8 1.360(5) .
C7 H1 0.9300 .
C8 C9 1.429(5) .
C8 H2 0.9300 .
C9 N2 1.349(4) .
C9 C10 1.422(5) .
C10 C11 1.410(5) .
C10 C27 1.490(5) .
C11 N3 1.394(4) .
C11 C12 1.430(5) .
C12 C13 1.337(5) .
C12 H3 0.9300 .
C13 C14 1.451(5) .
C13 H4 0.9300 .
C14 N3 1.366(5) .
C14 C15 1.431(5) .
C15 C16 1.393(5) .
C15 C33 1.505(5) .
C16 N4 1.426(4) .
C16 C17 1.431(5) .
C17 C18 1.366(5) .
C17 H5 0.9300 .
C18 C19 1.398(5) .
C18 H6 0.9300 .
C19 N4 1.403(4) .
C19 C20 1.410(5) .
C20 C39 1.473(5) .
N1 Re1 2.134(3) .
N2 Re1 2.103(3) .
N3 Re1 2.145(3) .
N5 O1 1.228(4) .
N5 O2 1.230(4) .
C21 C26 1.384(5) .
C21 C22 1.387(5) .
C22 C23 1.380(6) .
C22 H7 0.9300 .
C23 C24 1.375(6) .
C23 H8 0.9300 .
C24 C25 1.369(6) .
C24 H9 0.9300 .
C25 C26 1.382(5) .
C25 H10 0.9300 .
C26 H11 0.9300 .
C27 C32 1.387(5) .
C27 C28 1.395(5) .
C28 C29 1.381(5) .
C28 H12 0.9300 .
C29 C30 1.381(6) .
C29 H13 0.9300 .
C30 C31 1.373(6) .
C30 H14 0.9300 .
C31 C32 1.382(5) .
C31 H15 0.9300 .
C32 H16 0.9300 .
C33 C34 1.378(5) .
C33 C38 1.385(5) .
C34 C35 1.395(6) .
C34 H17 0.9300 .
C35 C36 1.356(7) .
C35 H18 0.9300 .
C36 C37 1.366(6) .
C36 H19 0.9300 .
C37 C38 1.383(6) .
C37 H20 0.9300 .
C38 H21 0.9300 .
C39 C44 1.385(5) .
C39 C40 1.396(5) .
C40 C41 1.381(5) .
C40 H22 0.9300 .
C41 C42 1.370(6) .
C41 H23 0.9300 .
C42 C43 1.373(6) .
C42 H24 0.9300 .
C43 C44 1.392(5) .
C43 H25 0.9300 .
C44 H26 0.9300 .
C45 O3 1.142(4) .
C45 Re1 1.920(4) .
C46 O4 1.154(4) .
C46 Re1 1.923(4) .
C47 O5 1.151(4) .
C47 Re1 1.923(4) .
C48 Cl2 1.072(11) 5_566
C48 C48 1.59(3) 5_566
C48 Cl2 1.754(9) .
C48 Cl1 1.757(7) .
C48 Cl1 2.043(11) 5_566
C48 H27 0.912(17) .
C48 H28 1.003(16) .
Cl1 Cl2 0.859(6) 5_566
Cl1 C48 2.043(11) 5_566
Cl2 Cl1 0.859(6) 5_566
Cl2 C48 1.072(11) 5_566
Cl2 Cl2 2.431(12) 5_566
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
N1 C1 C2 C3 -4.6(4) . .
N4 C1 C2 C3 -178.7(3) . .
N1 C1 C2 C20 168.7(3) . .
N4 C1 C2 C20 -5.3(4) . .
C20 C2 C3 N5 10.2(9) . .
C1 C2 C3 N5 177.5(3) . .
C20 C2 C3 C4 -168.1(6) . .
C1 C2 C3 C4 -0.8(4) . .
C2 C3 C4 C5 -161.0(4) . .
N5 C3 C4 C5 20.7(6) . .
C2 C3 C4 N1 5.2(4) . .
N5 C3 C4 N1 -173.0(3) . .
N1 C4 C5 C6 -0.1(5) . .
C3 C4 C5 C6 164.8(4) . .
N1 C4 C5 C21 -167.0(3) . .
C3 C4 C5 C21 -2.1(6) . .
C4 C5 C6 N2 12.3(5) . .
C21 C5 C6 N2 180.0(3) . .
C4 C5 C6 C7 -151.8(4) . .
C21 C5 C6 C7 15.9(5) . .
N2 C6 C7 C8 -2.6(4) . .
C5 C6 C7 C8 163.7(3) . .
C6 C7 C8 C9 -1.0(4) . .
C7 C8 C9 N2 4.3(4) . .
C7 C8 C9 C10 -160.6(3) . .
N2 C9 C10 C11 -18.3(5) . .
C8 C9 C10 C11 144.9(4) . .
N2 C9 C10 C27 168.4(3) . .
C8 C9 C10 C27 -28.3(5) . .
C9 C10 C11 N3 11.0(6) . .
C27 C10 C11 N3 -176.0(3) . .
C9 C10 C11 C12 -166.5(4) . .
C27 C10 C11 C12 6.5(6) . .
N3 C11 C12 C13 -4.0(5) . .
C10 C11 C12 C13 173.8(4) . .
C11 C12 C13 C14 2.8(5) . .
C12 C13 C14 N3 -0.6(5) . .
C12 C13 C14 C15 176.9(4) . .
N3 C14 C15 C16 -22.4(7) . .
C13 C14 C15 C16 160.7(4) . .
N3 C14 C15 C33 159.7(4) . .
C13 C14 C15 C33 -17.2(5) . .
C14 C15 C16 N4 -7.5(7) . .
C33 C15 C16 N4 170.4(3) . .
C14 C15 C16 C17 -178.3(4) . .
C33 C15 C16 C17 -0.3(5) . .
C15 C16 C17 C18 169.0(3) . .
N4 C16 C17 C18 -4.0(4) . .
C16 C17 C18 C19 1.3(4) . .
C17 C18 C19 N4 2.0(4) . .
C17 C18 C19 C20 173.0(5) . .
C3 C2 C20 C19 168.0(6) . .
C1 C2 C20 C19 1.0(4) . .
C3 C2 C20 C39 -7.5(9) . .
C1 C2 C20 C39 -174.5(4) . .
C18 C19 C20 C2 -167.1(5) . .
N4 C19 C20 C2 3.6(4) . .
C18 C19 C20 C39 8.9(7) . .
N4 C19 C20 C39 179.6(3) . .
N4 C1 N1 C4 -179.9(4) . .
C2 C1 N1 C4 7.8(4) . .
N4 C1 N1 Re1 27.9(6) . .
C2 C1 N1 Re1 -144.4(3) . .
C5 C4 N1 C1 160.6(3) . .
C3 C4 N1 C1 -7.8(4) . .
C5 C4 N1 Re1 -46.2(4) . .
C3 C4 N1 Re1 145.5(2) . .
C10 C9 N2 C6 160.1(3) . .
C8 C9 N2 C6 -5.9(4) . .
C10 C9 N2 Re1 -24.5(5) . .
C8 C9 N2 Re1 169.5(2) . .
C5 C6 N2 C9 -161.4(3) . .
C7 C6 N2 C9 5.2(4) . .
C5 C6 N2 Re1 23.3(5) . .
C7 C6 N2 Re1 -170.1(2) . .
C15 C14 N3 C11 -179.1(4) . .
C13 C14 N3 C11 -1.9(4) . .
C15 C14 N3 Re1 -32.4(5) . .
C13 C14 N3 Re1 144.8(3) . .
C10 C11 N3 C14 -174.4(3) . .
C12 C11 N3 C14 3.6(4) . .
C10 C11 N3 Re1 35.3(4) . .
C12 C11 N3 Re1 -146.8(3) . .
N1 C1 N4 C19 -165.2(4) . .
C2 C1 N4 C19 7.3(4) . .
N1 C1 N4 C16 1.9(8) . .
C2 C1 N4 C16 174.5(4) . .
C18 C19 N4 C1 167.1(3) . .
C20 C19 N4 C1 -6.9(4) . .
C18 C19 N4 C16 -4.6(4) . .
C20 C19 N4 C16 -178.6(3) . .
C15 C16 N4 C1 26.3(8) . .
C17 C16 N4 C1 -161.5(5) . .
C15 C16 N4 C19 -166.9(4) . .
C17 C16 N4 C19 5.2(4) . .
C2 C3 N5 O1 36.2(5) . .
C4 C3 N5 O1 -145.8(4) . .
C2 C3 N5 O2 -141.7(4) . .
C4 C3 N5 O2 36.3(5) . .
C4 C5 C21 C26 -129.6(4) . .
C6 C5 C21 C26 62.9(5) . .
C4 C5 C21 C22 55.0(5) . .
C6 C5 C21 C22 -112.6(4) . .
C26 C21 C22 C23 -0.7(6) . .
C5 C21 C22 C23 174.9(4) . .
C21 C22 C23 C24 0.1(6) . .
C22 C23 C24 C25 0.9(7) . .
C23 C24 C25 C26 -1.3(7) . .
C24 C25 C26 C21 0.7(6) . .
C22 C21 C26 C25 0.3(6) . .
C5 C21 C26 C25 -175.3(4) . .
C11 C10 C27 C32 -44.9(5) . .
C9 C10 C27 C32 128.5(4) . .
C11 C10 C27 C28 135.0(4) . .
C9 C10 C27 C28 -51.6(4) . .
C32 C27 C28 C29 1.5(5) . .
C10 C27 C28 C29 -178.4(3) . .
C27 C28 C29 C30 0.4(6) . .
C28 C29 C30 C31 -1.2(6) . .
C29 C30 C31 C32 0.2(6) . .
C30 C31 C32 C27 1.8(6) . .
C28 C27 C32 C31 -2.6(5) . .
C10 C27 C32 C31 177.3(4) . .
C16 C15 C33 C34 110.6(4) . .
C14 C15 C33 C34 -70.9(5) . .
C16 C15 C33 C38 -68.6(5) . .
C14 C15 C33 C38 109.8(4) . .
C38 C33 C34 C35 2.8(6) . .
C15 C33 C34 C35 -176.4(4) . .
C33 C34 C35 C36 -0.5(8) . .
C34 C35 C36 C37 -2.6(8) . .
C35 C36 C37 C38 3.2(7) . .
C36 C37 C38 C33 -0.7(7) . .
C34 C33 C38 C37 -2.2(6) . .
C15 C33 C38 C37 177.0(4) . .
C2 C20 C39 C44 36.1(6) . .
C19 C20 C39 C44 -138.7(4) . .
C2 C20 C39 C40 -147.9(4) . .
C19 C20 C39 C40 37.2(5) . .
C44 C39 C40 C41 -0.2(6) . .
C20 C39 C40 C41 -176.3(4) . .
C39 C40 C41 C42 -0.9(7) . .
C40 C41 C42 C43 1.3(7) . .
C41 C42 C43 C44 -0.6(7) . .
C40 C39 C44 C43 0.9(6) . .
C20 C39 C44 C43 176.9(4) . .
C42 C43 C44 C39 -0.5(6) . .
C48 C48 Cl1 Cl2 -100(2) 5_566 5_566
Cl2 C48 Cl1 Cl2 -113.5(19) . 5_566
Cl1 C48 Cl1 Cl2 -100(2) 5_566 5_566
Cl2 C48 Cl1 C48 100(2) 5_566 5_566
Cl2 C48 Cl1 C48 -13.7(5) . 5_566
Cl1 C48 Cl1 C48 0.000(2) 5_566 5_566
Cl2 C48 Cl2 Cl1 132.2(17) 5_566 5_566
C48 C48 Cl2 Cl1 132.2(17) 5_566 5_566
Cl1 C48 Cl2 Cl1 154.6(10) . 5_566
Cl2 C48 Cl2 C48 0.000(4) 5_566 5_566
Cl1 C48 Cl2 C48 22.4(8) . 5_566
Cl1 C48 Cl2 C48 -132.2(17) 5_566 5_566
C48 C48 Cl2 Cl2 0.000(2) 5_566 5_566
Cl1 C48 Cl2 Cl2 22.4(8) . 5_566
Cl1 C48 Cl2 Cl2 -132.2(17) 5_566 5_566
