#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015697.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_7015697
loop_
_publ_author_name
'Wei, Qiao-Hua'
'Xiao, Fang-Nan'
'Han, Li-Jing'
'Zeng, Shen-Liang'
'Duan, Ya-Nan'
'Chen, Guo-Nan'
_publ_section_title
;
 Synthesis, structure, photophysical and electrochemiluminescence
 properties of Re(I) tricarbonyl complexes incorporating
 pyrazolyl-pyridyl-based ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5078
_journal_page_last               5085
_journal_paper_doi               10.1039/c1dt00015b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C41 H35 Br2 Cl2 N7 O7 Re2'
_chemical_formula_weight         1340.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.440(2)
_cell_angle_beta                 114.512(2)
_cell_angle_gamma                105.043(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2187(6)
_cell_length_b                   13.2825(5)
_cell_length_c                   14.5639(6)
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.40
_cell_volume                     2175.44(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.577
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.3769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yollow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.706
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0777P)²+33.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                8251
_reflns_number_total             9947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt00015b.txt
_cod_data_source_block           Compoumd_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2175.44(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Re1 Re 0.43789(3) 0.76499(3) 0.14700(3) 0.02394(10) Uani 1 1 d . . .
Re2 Re 0.19242(3) 0.30812(3) 0.49387(3) 0.02680(11) Uani 1 1 d . . .
Br1 Br 0.77220(11) 1.29295(10) 0.67988(10) 0.0525(3) Uani 1 1 d . . .
Br2 Br 0.78402(12) 0.87466(12) 0.87140(11) 0.0616(3) Uani 1 1 d . . .
Cl1 Cl 0.33386(15) 0.70768(13) -0.05109(12) 0.0144(3) Uani 1 1 d . . .
Cl2 Cl -0.02730(14) 0.23096(13) 0.37186(14) 0.0185(3) Uani 1 1 d . . .
O1 O 0.2819(7) 0.5510(5) 0.1506(6) 0.0416(17) Uani 1 1 d . . .
O01 O 0.9622(11) 0.726(2) 0.0817(11) 0.163(10) Uani 1 1 d . . .
O2 O 0.2584(6) 0.8729(5) 0.1469(5) 0.0346(14) Uani 1 1 d . . .
O3 O 0.5659(6) 0.8376(5) 0.3853(5) 0.0321(14) Uani 1 1 d . . .
O4 O 0.2325(7) 0.1249(6) 0.3816(6) 0.0412(16) Uani 1 1 d . . .
O5 O 0.2235(7) 0.4426(6) 0.3435(5) 0.0398(16) Uani 1 1 d . . .
O6 O 0.4590(6) 0.4052(5) 0.6415(6) 0.0363(15) Uani 1 1 d . . .
N1 N 0.5664(6) 0.6963(6) 0.1314(5) 0.0248(14) Uani 1 1 d . . .
N01 N 1.0124(9) 0.7226(15) -0.0464(9) 0.083(5) Uani 1 1 d . . .
N2 N 0.5627(6) 0.8926(6) 0.1290(6) 0.0258(14) Uani 1 1 d . . .
N3 N 0.5802(6) 0.9972(6) 0.1275(5) 0.0264(15) Uani 1 1 d . . .
N4 N 0.1420(7) 0.2156(6) 0.5928(6) 0.0311(17) Uani 1 1 d . . .
N5 N 0.1453(6) 0.4113(6) 0.5833(6) 0.0272(15) Uani 1 1 d . . .
N6 N 0.1440(6) 0.5138(6) 0.5943(6) 0.0280(15) Uani 1 1 d . . .
C1 C 0.3397(8) 0.6324(7) 0.1518(7) 0.0311(19) Uani 1 1 d . . .
C01 C 1.0003(18) 0.609(2) -0.074(2) 0.139(12) Uani 1 1 d . . .
H01A H 0.9740 0.5705 -0.0304 0.208 Uiso 1 1 calc R . .
H01B H 1.0767 0.6038 -0.0637 0.208 Uiso 1 1 calc R . .
H01C H 0.9420 0.5771 -0.1477 0.208 Uiso 1 1 calc R . .
C2 C 0.3258(8) 0.8319(7) 0.1475(6) 0.0264(17) Uani 1 1 d . . .
C02 C 1.0499(13) 0.7859(15) -0.1046(11) 0.074(4) Uani 1 1 d . . .
H02A H 1.0549 0.8601 -0.0819 0.111 Uiso 1 1 calc R . .
H02B H 0.9932 0.7570 -0.1787 0.111 Uiso 1 1 calc R . .
H02C H 1.1278 0.7847 -0.0939 0.111 Uiso 1 1 calc R . .
C3 C 0.5181(8) 0.8100(7) 0.2952(7) 0.0268(17) Uani 1 1 d . . .
C03 C 0.9962(14) 0.767(3) 0.0322(12) 0.149(13) Uani 1 1 d . . .
H03A H 1.0163 0.8434 0.0474 0.179 Uiso 1 1 calc R . .
C4 C 0.5657(8) 0.5957(7) 0.1365(7) 0.0288(18) Uani 1 1 d . . .
H4A H 0.5128 0.5530 0.1569 0.035 Uiso 1 1 calc R . .
C5 C 0.6391(8) 0.5520(7) 0.1132(7) 0.0317(19) Uani 1 1 d . . .
H5A H 0.6367 0.4807 0.1177 0.038 Uiso 1 1 calc R . .
C6 C 0.7160(9) 0.6137(8) 0.0831(7) 0.034(2) Uani 1 1 d . . .
H6A H 0.7657 0.5848 0.0649 0.041 Uiso 1 1 calc R . .
C7 C 0.7192(8) 0.7177(8) 0.0801(7) 0.0313(19) Uani 1 1 d . . .
H7A H 0.7727 0.7622 0.0614 0.038 Uiso 1 1 calc R . .
C8 C 0.6432(7) 0.7573(7) 0.1049(6) 0.0251(16) Uani 1 1 d . . .
C9 C 0.6419(8) 0.8656(7) 0.1049(7) 0.0275(17) Uani 1 1 d . . .
C10 C 0.7100(8) 0.9544(7) 0.0882(7) 0.0310(19) Uani 1 1 d . . .
H10A H 0.7712 0.9572 0.0694 0.037 Uiso 1 1 calc R . .
C11 C 0.6696(8) 1.0369(8) 0.1049(7) 0.0315(19) Uani 1 1 d . . .
H11A H 0.6993 1.1087 0.1012 0.038 Uiso 1 1 calc R . .
C12 C 0.5225(8) 1.0582(7) 0.1664(7) 0.0276(17) Uani 1 1 d . . .
H12A H 0.4366 1.0180 0.1322 0.033 Uiso 1 1 calc R . .
H12B H 0.5341 1.1281 0.1475 0.033 Uiso 1 1 calc R . .
C13 C 0.5702(8) 1.0783(7) 0.2830(7) 0.0269(17) Uani 1 1 d . . .
C14 C 0.4961(8) 1.0799(7) 0.3288(7) 0.0278(17) Uani 1 1 d . . .
H14A H 0.4145 1.0667 0.2860 0.033 Uiso 1 1 calc R . .
C15 C 0.5408(8) 1.1006(7) 0.4369(8) 0.0318(19) Uani 1 1 d . . .
H15A H 0.4895 1.1017 0.4670 0.038 Uiso 1 1 calc R . .
C16 C 0.6591(8) 1.1196(7) 0.5002(7) 0.0285(18) Uani 1 1 d . . .
C17 C 0.7337(8) 1.1178(7) 0.4550(7) 0.0304(18) Uani 1 1 d . . .
H17A H 0.8153 1.1311 0.4982 0.036 Uiso 1 1 calc R . .
C18 C 0.6897(8) 1.0966(7) 0.3477(7) 0.0296(18) Uani 1 1 d . . .
H18A H 0.7411 1.0945 0.3179 0.036 Uiso 1 1 calc R . .
C19 C 0.7064(9) 1.1394(7) 0.6160(7) 0.0320(19) Uani 1 1 d . . .
H19A H 0.7683 1.1064 0.6444 0.038 Uiso 1 1 calc R . .
H19B H 0.6420 1.1056 0.6326 0.038 Uiso 1 1 calc R . .
C31 C 0.2187(8) 0.1949(7) 0.4228(7) 0.0309(19) Uani 1 1 d . . .
C32 C 0.2126(8) 0.3928(8) 0.4015(7) 0.033(2) Uani 1 1 d . . .
C33 C 0.3581(8) 0.3682(7) 0.5874(7) 0.0308(19) Uani 1 1 d . . .
C34 C 0.1438(9) 0.1140(7) 0.5957(8) 0.036(2) Uani 1 1 d . . .
H34A H 0.1809 0.0841 0.5616 0.043 Uiso 1 1 calc R . .
C35 C 0.0934(9) 0.0527(8) 0.6468(8) 0.040(2) Uani 1 1 d . . .
H35A H 0.0960 -0.0180 0.6477 0.048 Uiso 1 1 calc R . .
C36 C 0.0393(8) 0.0960(8) 0.6963(8) 0.038(2) Uani 1 1 d . . .
H36A H 0.0020 0.0543 0.7297 0.046 Uiso 1 1 calc R . .
C37 C 0.0396(8) 0.1995(8) 0.6971(7) 0.035(2) Uani 1 1 d . . .
H37A H 0.0055 0.2314 0.7331 0.042 Uiso 1 1 calc R . .
C38 C 0.0911(8) 0.2567(7) 0.6436(7) 0.0294(18) Uani 1 1 d . . .
C39 C 0.0959(8) 0.3671(7) 0.6406(7) 0.0308(19) Uani 1 1 d . . .
C40 C 0.0635(8) 0.4413(7) 0.6879(8) 0.034(2) Uani 1 1 d . . .
H40A H 0.0275 0.4304 0.7322 0.041 Uiso 1 1 calc R . .
C41 C 0.0947(8) 0.5338(8) 0.6569(8) 0.036(2) Uani 1 1 d . . .
H41A H 0.0837 0.5995 0.6756 0.043 Uiso 1 1 calc R . .
C42 C 0.2057(8) 0.5917(7) 0.5569(7) 0.0292(18) Uani 1 1 d . . .
H42A H 0.1814 0.6560 0.5593 0.035 Uiso 1 1 calc R . .
H42B H 0.1834 0.5603 0.4834 0.035 Uiso 1 1 calc R . .
C43 C 0.3398(8) 0.6255(7) 0.6222(7) 0.0273(17) Uani 1 1 d . . .
C44 C 0.4129(8) 0.6341(7) 0.5746(7) 0.032(2) Uani 1 1 d . . .
H44A H 0.3804 0.6195 0.5009 0.039 Uiso 1 1 calc R . .
C45 C 0.5369(8) 0.6649(7) 0.6384(7) 0.0290(18) Uani 1 1 d . . .
H45A H 0.5873 0.6696 0.6066 0.035 Uiso 1 1 calc R . .
C46 C 0.5843(8) 0.6876(7) 0.7431(7) 0.0321(19) Uani 1 1 d . . .
C47 C 0.5096(8) 0.6760(8) 0.7910(7) 0.0299(18) Uani 1 1 d . . .
H47A H 0.5419 0.6880 0.8645 0.036 Uiso 1 1 calc R . .
C48 C 0.3886(8) 0.6470(7) 0.7291(7) 0.0284(18) Uani 1 1 d . . .
H48A H 0.3385 0.6419 0.7612 0.034 Uiso 1 1 calc R . .
C49 C 0.7134(8) 0.7198(8) 0.8093(8) 0.036(2) Uani 1 1 d . . .
H49B H 0.7502 0.6990 0.7667 0.043 Uiso 1 1 calc R . .
H49C H 0.7294 0.6812 0.8654 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C3 Re1 C2 88.9(4) . . ?
C3 Re1 C1 90.6(4) . . ?
C2 Re1 C1 89.7(4) . . ?
C3 Re1 N2 93.9(3) . . ?
C2 Re1 N2 101.3(3) . . ?
C1 Re1 N2 168.2(3) . . ?
C3 Re1 N1 95.9(3) . . ?
C2 Re1 N1 173.4(3) . . ?
C1 Re1 N1 94.8(3) . . ?
N2 Re1 N1 73.9(3) . . ?
C3 Re1 Cl1 178.9(3) . . ?
C2 Re1 Cl1 91.4(2) . . ?
C1 Re1 Cl1 90.4(3) . . ?
N2 Re1 Cl1 84.98(19) . . ?
N1 Re1 Cl1 83.70(18) . . ?
C32 Re2 C33 90.4(4) . . ?
C32 Re2 C31 89.8(4) . . ?
C33 Re2 C31 90.0(4) . . ?
C32 Re2 N5 100.3(3) . . ?
C33 Re2 N5 94.2(3) . . ?
C31 Re2 N5 168.9(4) . . ?
C32 Re2 N4 170.7(3) . . ?
C33 Re2 N4 97.1(3) . . ?
C31 Re2 N4 95.7(4) . . ?
N5 Re2 N4 73.6(3) . . ?
C32 Re2 Cl2 89.7(3) . . ?
C33 Re2 Cl2 179.1(3) . . ?
C31 Re2 Cl2 91.0(3) . . ?
N5 Re2 Cl2 84.86(19) . . ?
N4 Re2 Cl2 82.79(19) . . ?
C8 N1 C4 118.6(8) . . ?
C8 N1 Re1 116.2(6) . . ?
C4 N1 Re1 124.9(6) . . ?
C03 N01 C02 121(2) . . ?
C03 N01 C01 125(2) . . ?
C02 N01 C01 114.4(17) . . ?
C9 N2 N3 106.2(7) . . ?
C9 N2 Re1 116.8(6) . . ?
N3 N2 Re1 136.8(6) . . ?
C11 N3 N2 110.8(7) . . ?
C11 N3 C12 127.1(8) . . ?
N2 N3 C12 121.0(7) . . ?
C38 N4 C34 117.6(9) . . ?
C38 N4 Re2 117.1(6) . . ?
C34 N4 Re2 124.7(7) . . ?
C39 N5 N6 105.6(7) . . ?
C39 N5 Re2 117.5(6) . . ?
N6 N5 Re2 136.7(6) . . ?
N5 N6 C41 110.8(8) . . ?
N5 N6 C42 121.6(7) . . ?
C41 N6 C42 126.8(8) . . ?
O1 C1 Re1 176.5(9) . . ?
N01 C01 H01A 109.5 . . ?
N01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
N01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
O2 C2 Re1 179.1(8) . . ?
N01 C02 H02A 109.5 . . ?
N01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
O3 C3 Re1 179.3(8) . . ?
O01 C03 N01 128(3) . . ?
O01 C03 H03A 115.9 . . ?
N01 C03 H03A 115.9 . . ?
N1 C4 C5 122.5(9) . . ?
N1 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 118.8(9) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C8 119.4(9) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
N1 C8 C7 121.7(8) . . ?
N1 C8 C9 115.4(8) . . ?
C7 C8 C9 122.9(8) . . ?
N2 C9 C10 109.9(8) . . ?
N2 C9 C8 116.6(8) . . ?
C10 C9 C8 133.5(8) . . ?
C11 C10 C9 105.5(8) . . ?
C11 C10 H10A 127.3 . . ?
C9 C10 H10A 127.3 . . ?
N3 C11 C10 107.6(8) . . ?
N3 C11 H11A 126.2 . . ?
C10 C11 H11A 126.2 . . ?
N3 C12 C13 112.3(7) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 118.5(8) . . ?
C18 C13 C12 120.8(8) . . ?
C14 C13 C12 120.7(8) . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.4(9) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 C19 120.3(8) . . ?
C17 C16 C19 120.4(8) . . ?
C18 C17 C16 120.6(8) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C13 120.6(9) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C16 C19 Br1 110.0(6) . . ?
C16 C19 H19A 109.7 . . ?
Br1 C19 H19A 109.7 . . ?
C16 C19 H19B 109.7 . . ?
Br1 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O4 C31 Re2 177.7(9) . . ?
O5 C32 Re2 178.7(9) . . ?
O6 C33 Re2 178.0(9) . . ?
N4 C34 C35 122.2(10) . . ?
N4 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C36 C35 C34 119.0(10) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C37 C36 C35 119.7(10) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C38 118.4(10) . . ?
C36 C37 H37A 120.8 . . ?
C38 C37 H37A 120.8 . . ?
N4 C38 C37 123.0(9) . . ?
N4 C38 C39 114.8(8) . . ?
C37 C38 C39 122.2(9) . . ?
N5 C39 C40 110.6(8) . . ?
N5 C39 C38 115.7(8) . . ?
C40 C39 C38 133.6(9) . . ?
C41 C40 C39 105.5(9) . . ?
C41 C40 H40A 127.3 . . ?
C39 C40 H40A 127.3 . . ?
N6 C41 C40 107.5(9) . . ?
N6 C41 H41A 126.2 . . ?
C40 C41 H41A 126.2 . . ?
N6 C42 C43 111.7(7) . . ?
N6 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
N6 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C48 C43 C44 119.7(8) . . ?
C48 C43 C42 119.6(8) . . ?
C44 C43 C42 120.8(8) . . ?
C43 C44 C45 118.8(8) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C46 C45 C44 121.2(9) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 119.8(8) . . ?
C45 C46 C49 121.1(9) . . ?
C47 C46 C49 119.0(9) . . ?
C48 C47 C46 119.1(8) . . ?
C48 C47 H47A 120.4 . . ?
C46 C47 H47A 120.4 . . ?
C43 C48 C47 121.3(9) . . ?
C43 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C46 C49 Br2 111.3(7) . . ?
C46 C49 H49B 109.4 . . ?
Br2 C49 H49B 109.4 . . ?
C46 C49 H49C 109.4 . . ?
Br2 C49 H49C 109.4 . . ?
H49B C49 H49C 108.0 . . ?
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
Re1 C3 1.904(9) . ?
Re1 C2 1.918(9) . ?
Re1 C1 1.925(9) . ?
Re1 N2 2.161(7) . ?
Re1 N1 2.201(7) . ?
Re1 Cl1 2.5428(16) . ?
Re2 C32 1.904(10) . ?
Re2 C33 1.914(9) . ?
Re2 C31 1.917(9) . ?
Re2 N5 2.163(8) . ?
Re2 N4 2.191(8) . ?
Re2 Cl2 2.5313(16) . ?
Br1 C19 1.940(9) . ?
Br2 C49 1.951(9) . ?
O1 C1 1.144(11) . ?
O01 C03 1.12(3) . ?
O2 C2 1.156(11) . ?
O3 C3 1.156(11) . ?
O4 C31 1.145(12) . ?
O5 C32 1.162(12) . ?
O6 C33 1.158(11) . ?
N1 C8 1.343(11) . ?
N1 C4 1.345(11) . ?
N01 C03 1.35(2) . ?
N01 C02 1.40(2) . ?
N01 C01 1.47(3) . ?
N2 C9 1.348(11) . ?
N2 N3 1.353(10) . ?
N3 C11 1.349(12) . ?
N3 C12 1.461(11) . ?
N4 C38 1.346(13) . ?
N4 C34 1.361(12) . ?
N5 C39 1.354(12) . ?
N5 N6 1.359(10) . ?
N6 C41 1.362(13) . ?
N6 C42 1.445(12) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 H03A 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.396(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.443(12) . ?
C9 C10 1.398(13) . ?
C10 C11 1.377(13) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.508(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.398(12) . ?
C13 C14 1.398(13) . ?
C14 C15 1.396(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(13) . ?
C16 C19 1.498(12) . ?
C17 C18 1.386(13) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C34 C35 1.388(15) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(17) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.397(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.456(12) . ?
C39 C40 1.393(14) . ?
C40 C41 1.379(14) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.529(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.375(12) . ?
C43 C44 1.394(14) . ?
C44 C45 1.421(13) . ?
C44 H44A 0.9500 . ?
C45 C46 1.347(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.415(13) . ?
C46 C49 1.480(13) . ?
C47 C48 1.388(12) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
