#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:25:32 +0300 (Tue, 05 May 2020) $
#$Revision: 251645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703717.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_7703717
loop_
_publ_author_name
'Wiratpruk, Nuchareenat'
'Noor, Asif'
'McLean, Catriona A.'
'Donnelly, Paul S.'
'Barnard, Peter J.'
_publ_section_title
;
 Charge neutral rhenium tricarbonyl complexes of tridentate N-heterocyclic
 carbene ligands that bind to amyloid plaques of Alzheimer's disease.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4559
_journal_page_last               4569
_journal_paper_doi               10.1039/c9dt04687a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H30 N5 O6 Re, C H2 Cl2'
_chemical_formula_sum            'C30 H32 Cl2 N5 O6 Re'
_chemical_formula_weight         815.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.671(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6976(11)
_cell_length_b                   11.3209(5)
_cell_length_c                   19.2779(10)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    136(5)
_cell_measurement_theta_max      76.0990
_cell_measurement_theta_min      4.5790
_cell_volume                     3226.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      136(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         4.603
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_T_max  0.98425
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plank
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.348
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+15.8056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             6591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04687a2.cif
_cod_data_source_block           15
_cod_depositor_comments
'Adding full bibliography for 7703716--7703717.cif.'
_cod_database_code               7703717
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.768
_shelx_estimated_absorpt_t_min   0.653
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C19(H19), C15(H15), C18(H18), C16(H16), C20(H20), C6(H6), C5(H5),
 C26(H26), C27(H27), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.90378(2) 0.81506(2) 0.65737(2) 0.03532(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6820(3) 0.5834(4) 0.8215(2) 0.1218(14) Uani 1 1 d . . . . .
O1 O 1.0011(3) 0.8691(4) 0.7611(2) 0.0387(10) Uani 1 1 d . . . . .
O6 O 0.9634(4) 0.6435(4) 0.5097(2) 0.0425(11) Uani 1 1 d . . . . .
O2 O 1.1242(4) 0.8183(4) 0.8541(2) 0.0405(10) Uani 1 1 d . . . . .
N3 N 1.0287(4) 0.7040(4) 0.6697(3) 0.0316(10) Uani 1 1 d . . . . .
Cl1 Cl 0.5968(5) 0.4711(4) 0.9140(4) 0.180(3) Uani 1 1 d . . . . .
O3 O 0.8229(4) 0.6163(5) 0.7265(3) 0.0568(14) Uani 1 1 d . . . . .
N1 N 1.0563(5) 0.9694(5) 0.6278(3) 0.0495(16) Uani 1 1 d . . . . .
N4 N 0.8801(4) 0.5011(5) 0.5415(3) 0.0363(11) Uani 1 1 d . . . . .
H4 H 0.8746 0.4628 0.5795 0.044 Uiso 1 1 calc R . . . .
O4 O 0.7721(4) 0.7583(5) 0.5029(3) 0.0546(14) Uani 1 1 d . . . . .
C13 C 0.9478(5) 0.5811(5) 0.5559(3) 0.0343(13) Uani 1 1 d . . . . .
O5 O 0.7486(4) 0.9687(6) 0.6679(3) 0.0663(17) Uani 1 1 d . . . . .
C12 C 1.0074(5) 0.5819(5) 0.6372(3) 0.0348(13) Uani 1 1 d . . . . .
H12A H 0.9765 0.5369 0.6658 0.042 Uiso 1 1 calc R . . . .
H12B H 1.0649 0.5408 0.6423 0.042 Uiso 1 1 calc R . . . .
N2 N 0.9274(6) 1.0531(5) 0.5741(3) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.8175(5) 0.4728(5) 0.4717(3) 0.0366(13) Uani 1 1 d . . . . .
C10 C 1.0731(5) 0.6891(5) 0.7511(3) 0.0360(13) Uani 1 1 d . . . . .
H10A H 1.1375 0.6677 0.7619 0.043 Uiso 1 1 calc R . . . .
H10B H 1.0435 0.6235 0.7683 0.043 Uiso 1 1 calc R . . . .
C11 C 1.0675(5) 0.8014(6) 0.7932(3) 0.0367(13) Uani 1 1 d . . . . .
C1 C 0.9652(6) 0.9551(6) 0.6140(3) 0.0454(17) Uani 1 1 d . . . . .
C17 C 0.6940(5) 0.3993(7) 0.3348(4) 0.0457(15) Uani 1 1 d . . . . .
C19 C 0.7669(5) 0.3702(6) 0.4665(4) 0.0407(14) Uani 1 1 d . . . . .
H19 H 0.7735 0.3254 0.5097 0.049 Uiso 1 1 calc R . . . .
C8 C 1.1254(6) 0.8835(6) 0.6645(4) 0.0488(17) Uani 1 1 d . . . . .
H8A H 1.1391 0.8899 0.7184 0.059 Uiso 1 1 calc R . . . .
H8B H 1.1814 0.9024 0.6539 0.059 Uiso 1 1 calc R . . . .
C3 C 0.8217(5) 0.7749(6) 0.5608(4) 0.0435(15) Uani 1 1 d . . . . .
C15 C 0.8022(5) 0.5435(6) 0.4091(4) 0.0428(15) Uani 1 1 d . . . . .
H15 H 0.8329 0.6166 0.4121 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8067(6) 0.9118(7) 0.6642(4) 0.0494(17) Uani 1 1 d . . . . .
C2 C 0.8546(5) 0.6871(6) 0.7012(4) 0.0402(14) Uani 1 1 d . . . . .
N5 N 0.4075(5) 0.1289(8) -0.0576(4) 0.0632(19) Uani 1 1 d . . . . .
C18 C 0.7071(5) 0.3325(6) 0.3994(4) 0.0439(15) Uani 1 1 d . . . . .
H18 H 0.6745 0.2610 0.3969 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7413(5) 0.5049(6) 0.3426(4) 0.0452(16) Uani 1 1 d . . . . .
H16 H 0.7315 0.5531 0.3003 0.054 Uiso 1 1 calc R . . . .
C9 C 1.0974(5) 0.7561(6) 0.6405(4) 0.0432(15) Uani 1 1 d . . . . .
H9A H 1.0729 0.7536 0.5860 0.052 Uiso 1 1 calc R . . . .
H9B H 1.1521 0.7058 0.6565 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6421(5) 0.3595(7) 0.2605(4) 0.0492(16) Uani 1 1 d . . . . .
H20 H 0.6325 0.4162 0.2223 0.059 Uiso 1 1 calc R . . . .
C6 C 0.9921(9) 1.1257(7) 0.5647(4) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.9815 1.1991 0.5392 0.092 Uiso 1 1 calc R . . . .
C5 C 1.0729(8) 1.0759(7) 0.5974(4) 0.067(3) Uani 1 1 d . . . . .
H5 H 1.1301 1.1065 0.5997 0.080 Uiso 1 1 calc R . . . .
C7 C 0.8313(8) 1.0771(7) 0.5418(4) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.7985 1.0027 0.5268 0.112 Uiso 1 1 calc GR . . . .
H7B H 0.8205 1.1282 0.4986 0.112 Uiso 1 1 calc GR . . . .
H7C H 0.8101 1.1168 0.5781 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.4456(6) 0.0962(8) 0.0744(4) 0.0549(18) Uani 1 1 d . . . . .
H26 H 0.4025 0.0340 0.0652 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4576(6) 0.1589(8) 0.0144(4) 0.0539(18) Uani 1 1 d . . . . .
C29 C 0.3446(6) 0.0315(9) -0.0725(5) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.3765 -0.0405 -0.0498 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.3177 0.0201 -0.1258 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.2967 0.0489 -0.0519 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.4966(6) 0.1253(8) 0.1465(5) 0.0550(19) Uani 1 1 d . . . . .
H27 H 0.4881 0.0815 0.1857 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5600(6) 0.2171(8) 0.1632(4) 0.0535(18) Uani 1 1 d . . . . .
C21 C 0.6067(6) 0.2529(8) 0.2400(5) 0.0555(19) Uani 1 1 d . . . . .
H21 H 0.6119 0.1962 0.2775 0.067 Uiso 1 1 calc R . . . .
C23 C 0.5731(6) 0.2765(8) 0.1040(5) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.6172 0.3373 0.1137 0.070 Uiso 1 1 calc R . . . .
C24 C 0.5232(7) 0.2487(9) 0.0313(5) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.5337 0.2913 -0.0075 0.075 Uiso 1 1 calc R . . . .
C28 C 0.4189(8) 0.1939(11) -0.1178(6) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.4136 0.2786 -0.1097 0.121 Uiso 1 1 calc GR . . . .
H28B H 0.3721 0.1702 -0.1639 0.121 Uiso 1 1 calc GR . . . .
H28C H 0.4788 0.1772 -0.1209 0.121 Uiso 1 1 calc GR . . . .
C30 C 0.6092(8) 0.6001(12) 0.8696(8) 0.096(4) Uani 1 1 d . . . . .
H30A H 0.5493 0.6248 0.8353 0.115 Uiso 1 1 calc R . . . .
H30B H 0.6319 0.6635 0.9066 0.115 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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 Re01 N3 75.13(18) . . ?
O1 Re01 C1 83.2(2) . . ?
C1 Re01 N3 88.0(2) . . ?
C3 Re01 O1 175.4(2) . . ?
C3 Re01 N3 104.1(2) . . ?
C3 Re01 C1 92.3(3) . . ?
C3 Re01 C2 90.6(3) . . ?
C4 Re01 O1 96.1(3) . . ?
C4 Re01 N3 170.6(2) . . ?
C4 Re01 C1 94.3(3) . . ?
C4 Re01 C3 85.0(3) . . ?
C4 Re01 C2 87.4(3) . . ?
C2 Re01 O1 93.9(2) . . ?
C2 Re01 N3 89.8(2) . . ?
C2 Re01 C1 176.8(3) . . ?
C11 O1 Re01 119.3(4) . . ?
C12 N3 Re01 113.6(4) . . ?
C10 N3 Re01 104.6(3) . . ?
C10 N3 C12 106.9(4) . . ?
C9 N3 Re01 116.7(4) . . ?
C9 N3 C12 107.0(5) . . ?
C9 N3 C10 107.4(5) . . ?
C1 N1 C8 125.1(6) . . ?
C1 N1 C5 110.4(8) . . ?
C5 N1 C8 124.4(8) . . ?
C13 N4 H4 116.8 . . ?
C13 N4 C14 126.5(5) . . ?
C14 N4 H4 116.8 . . ?
O6 C13 N4 125.0(6) . . ?
O6 C13 C12 122.5(6) . . ?
N4 C13 C12 112.4(5) . . ?
N3 C12 C13 113.8(5) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C1 N2 C7 125.8(8) . . ?
C6 N2 C1 111.3(9) . . ?
C6 N2 C7 122.9(7) . . ?
C19 C14 N4 117.0(6) . . ?
C19 C14 C15 119.2(6) . . ?
C15 C14 N4 123.7(6) . . ?
N3 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
N3 C10 C11 111.9(5) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
O1 C11 C10 115.2(6) . . ?
O2 C11 O1 125.7(6) . . ?
O2 C11 C10 119.0(6) . . ?
N1 C1 Re01 125.6(5) . . ?
N2 C1 Re01 130.4(7) . . ?
N2 C1 N1 103.8(7) . . ?
C18 C17 C20 124.5(7) . . ?
C16 C17 C18 116.9(7) . . ?
C16 C17 C20 118.2(7) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.1(7) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O4 C3 Re01 175.9(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
O5 C4 Re01 179.5(8) . . ?
O3 C2 Re01 176.8(6) . . ?
C25 N5 C29 120.4(7) . . ?
C25 N5 C28 120.0(8) . . ?
C28 N5 C29 119.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C16 H16 118.4 . . ?
C15 C16 C17 123.2(7) . . ?
C15 C16 H16 118.4 . . ?
N3 C9 C8 115.3(5) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C17 C20 H20 116.2 . . ?
C21 C20 C17 127.6(8) . . ?
C21 C20 H20 116.2 . . ?
N2 C6 H6 125.9 . . ?
C5 C6 N2 108.3(7) . . ?
C5 C6 H6 125.9 . . ?
N1 C5 H5 126.9 . . ?
C6 C5 N1 106.2(9) . . ?
C6 C5 H5 126.9 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(8) . . ?
N5 C25 C26 120.3(8) . . ?
N5 C25 C24 122.3(8) . . ?
C24 C25 C26 117.3(8) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C22 122.1(8) . . ?
C22 C27 H27 118.9 . . ?
C27 C22 C21 120.7(8) . . ?
C23 C22 C27 117.3(8) . . ?
C23 C22 C21 122.0(8) . . ?
C20 C21 C22 124.4(8) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(8) . . ?
C24 C23 H23 119.1 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2 C30 Cl1 112.4(7) . . ?
Cl2 C30 H30A 109.1 . . ?
Cl2 C30 H30B 109.1 . . ?
Cl1 C30 H30A 109.1 . . ?
Cl1 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
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
Re01 O1 2.156(4) . ?
Re01 N3 2.273(5) . ?
Re01 C1 2.164(7) . ?
Re01 C3 1.928(8) . ?
Re01 C4 1.916(8) . ?
Re01 C2 1.962(7) . ?
Cl2 C30 1.705(13) . ?
O1 C11 1.274(8) . ?
O6 C13 1.224(8) . ?
O2 C11 1.225(8) . ?
N3 C12 1.508(7) . ?
N3 C10 1.498(8) . ?
N3 C9 1.495(8) . ?
Cl1 C30 1.738(16) . ?
O3 C2 1.136(9) . ?
N1 C1 1.373(11) . ?
N1 C8 1.451(11) . ?
N1 C5 1.403(9) . ?
N4 H4 0.8800 . ?
N4 C13 1.352(8) . ?
N4 C14 1.411(8) . ?
O4 C3 1.142(9) . ?
C13 C12 1.531(9) . ?
O5 C4 1.139(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2 C1 1.367(9) . ?
N2 C6 1.365(14) . ?
N2 C7 1.450(14) . ?
C14 C19 1.392(9) . ?
C14 C15 1.399(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(8) . ?
C17 C18 1.412(11) . ?
C17 C16 1.388(11) . ?
C17 C20 1.461(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(10) . ?
N5 C25 1.388(10) . ?
N5 C29 1.443(11) . ?
N5 C28 1.435(13) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.332(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.337(16) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.424(12) . ?
C26 C27 1.389(11) . ?
C25 C24 1.405(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C22 1.400(12) . ?
C22 C21 1.471(11) . ?
C22 C23 1.396(13) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(12) . ?
C24 H24 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
