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#$Date: 2024-01-06 10:45:22 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062846.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_7062846
loop_
_publ_author_name
'Malpicci, Daniele'
'Maver, Daniele'
'Maggioni, Daniela'
'Mercandelli, Pierluigi'
'Carlucci, Lucia'
'Cariati, Elena'
'Mussini, Patrizia'
'Panigati, Monica'
_publ_section_title
;
 2-Pyridine cyclic triimidazole as a chelating and bridging ligand in
 mono- and hexa-nuclear Re(i) complexes with emissive properties in
 solution and in the solid state
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21463
_journal_page_last               21474
_journal_paper_doi               10.1039/D3NJ02823B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C46 H18 Cl6 N14 O18 Re6, 4(C6 H14)'
_chemical_formula_sum            'C70 H74 Cl6 N14 O18 Re6'
_chemical_formula_weight         2729.33
_chemical_name_systematic
'octadecacarbonyl-hexachloro-bis[3-(pyridin-2-yl-\kN)tri-imidazo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine-\kN⁵]-hexarhenium n-hexane solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.310(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0102(15)
_cell_length_b                   35.458(4)
_cell_length_c                   18.735(2)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.677
_cell_measurement_theta_min      2.319
_cell_volume                     8728.4(17)
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SIR-2014
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 30 s exposure, keeping the detector
at θ = 30° and at 5.0 cm from the sample.
;
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77173
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.149
_exptl_absorpt_coefficient_mu    8.541
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1
Reflections employed for parameter determination: 78426
Maximum odd and even orders for spherical harmonics: 7 and 8
Effective data to parameter ratio: 26.32
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             5152
_exptl_crystal_preparation
;
Crystals were obtained by slow diffusion of n-hexane into a
dichloromethane solution at 248 K.
;
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Flack x determined using 6980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17863
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+7.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15878
_reflns_number_total             17863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02823b3.cif
_cod_data_source_block           1008
_cod_depositor_comments
'Adding full bibliography for 7062845--7062846.cif.'
_cod_original_cell_volume        8728.5(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062846
_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_min   0.144
_shelx_estimated_absorpt_t_max   0.784
loop_
_space_group_symop_operation_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'
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
Re1 Re 0.55004(5) 0.49704(2) 0.43689(3) 0.02247(12) Uani 1 1 d . . . . .
Re2 Re 0.40961(4) 0.70494(2) 0.26092(3) 0.02210(12) Uani 1 1 d . . . . .
Re3 Re 0.68154(4) 0.69843(2) 0.26142(3) 0.02167(12) Uani 1 1 d . . . . .
Re4 Re 0.85243(4) 0.79304(2) 0.41250(3) 0.02033(12) Uani 1 1 d . . . . .
Re5 Re 0.79887(4) 0.62977(2) 0.69834(3) 0.02024(12) Uani 1 1 d . . . . .
Re6 Re 0.82759(4) 0.56958(2) 0.53855(3) 0.02148(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6877(3) 0.52615(9) 0.55015(18) 0.0237(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5843(2) 0.68866(9) 0.34990(18) 0.0237(7) Uani 1 1 d . . . . .
Cl3 Cl 0.5098(2) 0.72307(9) 0.17784(18) 0.0237(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7005(2) 0.76563(9) 0.30988(18) 0.0238(7) Uani 1 1 d . . . . .
Cl5 Cl 0.7200(3) 0.62280(9) 0.55671(18) 0.0241(7) Uani 1 1 d . . . . .
Cl6 Cl 0.8821(3) 0.56926(9) 0.68095(18) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.4480(13) 0.4769(5) 0.3496(9) 0.040(4) Uani 1 1 d . . . . .
C2 C 0.5561(12) 0.4480(4) 0.4809(9) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.4456(12) 0.5094(4) 0.4774(8) 0.029(3) Uani 1 1 d . . . . .
O1 O 0.3878(11) 0.4640(4) 0.2986(8) 0.071(4) Uani 1 1 d . . . . .
O2 O 0.5588(11) 0.4185(3) 0.5073(7) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.3824(9) 0.5187(3) 0.4997(7) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.4972(10) 0.5328(3) 0.1391(7) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.5599(12) 0.5053(4) 0.1825(8) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.5818 0.4841 0.1612 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5877(11) 0.5112(4) 0.2587(8) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.5356(9) 0.5450(3) 0.2638(6) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.5243(10) 0.5648(4) 0.3228(7) 0.020(3) Uani 1 1 d . . . . .
N3 N 0.5407(8) 0.5543(3) 0.3925(6) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.5119(10) 0.5851(4) 0.4274(7) 0.022(3) Uani 1 1 d . . . . .
H2 H 0.5174 0.5859 0.4794 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4757(10) 0.6130(4) 0.3774(7) 0.022(3) Uani 1 1 d . . . . .
H3 H 0.4497 0.6366 0.3866 0.026 Uiso 1 1 calc R U . . .
N4 N 0.4837(8) 0.6006(3) 0.3087(6) 0.019(2) Uani 1 1 d . . . . .
C9 C 0.4443(10) 0.6150(4) 0.2355(7) 0.022(3) Uani 1 1 d . . . . .
N5 N 0.4096(8) 0.6486(3) 0.2100(6) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.3800(12) 0.6456(4) 0.1314(8) 0.032(4) Uani 1 1 d . . . . .
H4 H 0.3516 0.6657 0.0970 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3969(12) 0.6104(4) 0.1096(8) 0.034(4) Uani 1 1 d . . . . .
H5 H 0.3831 0.6013 0.0593 0.041 Uiso 1 1 calc R U . . .
N6 N 0.4389(9) 0.5904(3) 0.1777(6) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.4861(12) 0.5557(4) 0.1890(8) 0.028(3) Uani 1 1 d . . . . .
N7 N 0.6711(9) 0.4852(3) 0.3897(6) 0.024(3) Uani 1 1 d . . . . .
C13 C 0.6722(11) 0.4923(4) 0.3191(7) 0.027(3) Uani 1 1 d . . . . .
C14 C 0.7531(11) 0.4820(4) 0.2966(8) 0.028(3) Uani 1 1 d . . . . .
H6 H 0.7522 0.4883 0.2471 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8328(12) 0.4631(4) 0.3451(9) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.8881 0.4558 0.3299 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8336(13) 0.4542(4) 0.4186(9) 0.034(4) Uani 1 1 d . . . . .
H8 H 0.8879 0.4403 0.4534 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7533(11) 0.4664(4) 0.4382(8) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.7548 0.4616 0.4885 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2796(11) 0.7169(4) 0.1857(9) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.3376(13) 0.6914(5) 0.3247(10) 0.040(4) Uani 1 1 d . . . . .
C20 C 0.4225(12) 0.7550(4) 0.3028(9) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.2036(8) 0.7237(3) 0.1420(6) 0.041(3) Uani 1 1 d . . . . .
O5 O 0.2897(10) 0.6833(4) 0.3627(8) 0.062(4) Uani 1 1 d . . . . .
O6 O 0.4340(11) 0.7844(3) 0.3292(7) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.7444(12) 0.7069(4) 0.1883(9) 0.033(4) Uani 1 1 d . . . . .
C22 C 0.8070(10) 0.6816(4) 0.3325(8) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.6550(11) 0.6481(4) 0.2236(8) 0.030(3) Uani 1 1 d . . . . .
O7 O 0.7830(9) 0.7108(3) 0.1432(6) 0.045(3) Uani 1 1 d . . . . .
O8 O 0.8819(8) 0.6705(3) 0.3752(6) 0.038(3) Uani 1 1 d . . . . .
O9 O 0.6439(8) 0.6182(3) 0.2017(6) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.9683(10) 0.8132(4) 0.4908(7) 0.021(3) Uani 1 1 d . . . . .
C25 C 0.8558(12) 0.8369(4) 0.3533(8) 0.034(4) Uani 1 1 d . . . . .
C26 C 0.7603(11) 0.8209(4) 0.4478(8) 0.026(3) Uani 1 1 d . . . . .
O10 O 1.0380(8) 0.8264(3) 0.5357(6) 0.035(2) Uani 1 1 d . . . . .
O11 O 0.8562(10) 0.8634(3) 0.3191(7) 0.054(3) Uani 1 1 d . . . . .
O12 O 0.7034(9) 0.8375(3) 0.4669(7) 0.045(3) Uani 1 1 d . . . . .
N8 N 1.1761(9) 0.7082(3) 0.5952(7) 0.031(3) Uani 1 1 d . . . . .
C27 C 1.1654(11) 0.7252(4) 0.5275(9) 0.035(4) Uani 1 1 d . . . . .
H10 H 1.2219 0.7319 0.5132 0.041 Uiso 1 1 calc R U . . .
C28 C 1.0688(10) 0.7316(4) 0.4825(8) 0.022(3) Uani 1 1 d . . . . .
N9 N 1.0117(8) 0.7185(3) 0.5267(6) 0.019(2) Uani 1 1 d . . . . .
C29 C 0.9121(9) 0.7217(3) 0.5210(7) 0.016(3) Uani 1 1 d . . . . .
N10 N 0.8410(8) 0.7427(3) 0.4764(6) 0.017(2) Uani 1 1 d . . . . .
C30 C 0.7553(10) 0.7355(4) 0.4975(7) 0.019(3) Uani 1 1 d . . . . .
H11 H 0.6903 0.7468 0.4742 0.023 Uiso 1 1 calc R U . . .
C31 C 0.7782(10) 0.7106(4) 0.5550(7) 0.022(3) Uani 1 1 d . . . . .
H12 H 0.7342 0.7017 0.5800 0.027 Uiso 1 1 calc R U . . .
N11 N 0.8788(8) 0.7007(3) 0.5705(5) 0.017(2) Uani 1 1 d . . . . .
C32 C 0.9480(10) 0.6807(4) 0.6301(7) 0.020(3) Uani 1 1 d . . . . .
N12 N 0.9322(9) 0.6562(3) 0.6794(6) 0.023(2) Uani 1 1 d . . . . .
C33 C 1.0279(11) 0.6448(4) 0.7235(8) 0.027(3) Uani 1 1 d . . . . .
H13 H 1.0418 0.6275 0.7645 0.032 Uiso 1 1 calc R U . . .
C34 C 1.1005(11) 0.6614(4) 0.7013(8) 0.026(3) Uani 1 1 d . . . . .
H14 H 1.1721 0.6578 0.7222 0.032 Uiso 1 1 calc R U . . .
N13 N 1.0473(8) 0.6844(3) 0.6419(6) 0.020(2) Uani 1 1 d . . . . .
C35 C 1.0835(11) 0.7039(4) 0.5915(8) 0.023(3) Uani 1 1 d . . . . .
N14 N 0.9486(9) 0.7607(3) 0.3626(6) 0.025(3) Uani 1 1 d . . . . .
C36 C 1.0327(11) 0.7395(4) 0.4000(8) 0.030(3) Uani 1 1 d . . . . .
C37 C 1.0911(13) 0.7248(5) 0.3616(10) 0.045(4) Uani 1 1 d . . . . .
H15 H 1.1489 0.7100 0.3883 0.054 Uiso 1 1 calc R U . . .
C38 C 1.0674(13) 0.7312(5) 0.2844(9) 0.046(4) Uani 1 1 d . . . . .
H16 H 1.1086 0.7211 0.2581 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9842(12) 0.7522(5) 0.2473(9) 0.040(4) Uani 1 1 d . . . . .
H17 H 0.9669 0.7580 0.1948 0.048 Uiso 1 1 calc R U . . .
C40 C 0.9257(12) 0.7648(4) 0.2879(8) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.8641 0.7775 0.2605 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8698(11) 0.6295(4) 0.8052(8) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.7373(11) 0.6752(4) 0.7121(8) 0.026(3) Uani 1 1 d . . . . .
C43 C 0.6863(12) 0.6035(4) 0.7116(8) 0.030(3) Uani 1 1 d . . . . .
O13 O 0.9140(9) 0.6285(3) 0.8698(6) 0.042(3) Uani 1 1 d . . . . .
O14 O 0.6976(9) 0.7029(3) 0.7207(6) 0.038(3) Uani 1 1 d . . . . .
O15 O 0.6187(9) 0.5885(3) 0.7193(7) 0.047(3) Uani 1 1 d . . . . .
C44 C 0.9180(11) 0.5297(4) 0.5368(9) 0.031(3) Uani 1 1 d . . . . .
C45 C 0.7791(11) 0.5722(4) 0.4311(9) 0.028(3) Uani 1 1 d . . . . .
C46 C 0.9304(12) 0.6031(4) 0.5351(7) 0.027(3) Uani 1 1 d . . . . .
O16 O 0.9747(9) 0.5069(4) 0.5376(7) 0.051(3) Uani 1 1 d . . . . .
O17 O 0.7486(9) 0.5755(3) 0.3652(6) 0.038(3) Uani 1 1 d . . . . .
O18 O 0.9935(8) 0.6232(3) 0.5320(6) 0.039(3) Uani 1 1 d . . . . .
C47 C 0.250(3) 0.5761(13) 0.609(2) 0.26(2) Uani 1 1 d D U . . .
H19 H 0.2229 0.5694 0.6489 0.383 Uiso 1 1 calc R U . . .
H20 H 0.1941 0.5844 0.5634 0.383 Uiso 1 1 calc R U . . .
H21 H 0.2834 0.5541 0.5964 0.383 Uiso 1 1 calc R U . . .
C48 C 0.325(5) 0.6074(14) 0.636(2) 0.29(3) Uani 1 1 d D U . . .
H22 H 0.2908 0.6291 0.6501 0.354 Uiso 1 1 calc R U . . .
H23 H 0.3799 0.5989 0.6830 0.354 Uiso 1 1 calc R U . . .
C49 C 0.373(3) 0.6207(10) 0.581(2) 0.24(2) Uani 1 1 d D U . . .
H24 H 0.3203 0.6214 0.5297 0.288 Uiso 1 1 calc R U . . .
H25 H 0.4250 0.6020 0.5797 0.288 Uiso 1 1 calc R U . . .
C50 C 0.423(3) 0.6587(9) 0.5977(17) 0.23(2) Uani 1 1 d D U . . .
H26 H 0.3707 0.6775 0.5983 0.278 Uiso 1 1 calc R U . . .
H27 H 0.4751 0.6582 0.6493 0.278 Uiso 1 1 calc R U . . .
C51 C 0.472(3) 0.6714(10) 0.542(2) 0.24(2) Uani 1 1 d D U . . .
H28 H 0.5383 0.6588 0.5554 0.284 Uiso 1 1 calc R U . . .
H29 H 0.4288 0.6629 0.4910 0.284 Uiso 1 1 calc R U . . .
C52 C 0.488(3) 0.7129(10) 0.5396(18) 0.209(18) Uani 1 1 d D U . . .
H30 H 0.5198 0.7183 0.5019 0.313 Uiso 1 1 calc R U . . .
H31 H 0.4218 0.7259 0.5252 0.313 Uiso 1 1 calc R U . . .
H32 H 0.5317 0.7217 0.5898 0.313 Uiso 1 1 calc R U . . .
C53 C 0.629(2) 0.6486(9) 0.8781(16) 0.153(14) Uani 1 1 d D U . . .
H33 H 0.5803 0.6617 0.8347 0.229 Uiso 1 1 calc R U . . .
H34 H 0.6557 0.6264 0.8601 0.229 Uiso 1 1 calc R U . . .
H35 H 0.5947 0.6405 0.9132 0.229 Uiso 1 1 calc R U . . .
C54 C 0.7146(19) 0.6745(7) 0.9185(14) 0.136(11) Uani 1 1 d D U . . .
H36 H 0.6860 0.6971 0.9348 0.163 Uiso 1 1 calc R U . . .
H37 H 0.7468 0.6830 0.8819 0.163 Uiso 1 1 calc R U . . .
C55 C 0.795(2) 0.6582(7) 0.9865(13) 0.139(11) Uani 1 1 d D U . . .
H38 H 0.7654 0.6533 1.0263 0.167 Uiso 1 1 calc R U . . .
H39 H 0.8168 0.6337 0.9720 0.167 Uiso 1 1 calc R U . . .
C56 C 0.8876(19) 0.6824(9) 1.0198(17) 0.182(14) Uani 1 1 d D U . . .
H40 H 0.9247 0.6832 0.9835 0.218 Uiso 1 1 calc R U . . .
H41 H 0.8651 0.7084 1.0250 0.218 Uiso 1 1 calc R U . . .
C57 C 0.960(2) 0.6700(12) 1.0953(14) 0.22(2) Uani 1 1 d D U . . .
H42 H 0.9895 0.6928 1.1255 0.268 Uiso 1 1 calc R U . . .
H43 H 0.9208 0.6565 1.1224 0.268 Uiso 1 1 calc R U . . .
C58 C 1.045(3) 0.6452(12) 1.094(3) 0.208(19) Uani 1 1 d D U . . .
H44 H 1.0878 0.6387 1.1457 0.312 Uiso 1 1 calc R U . . .
H45 H 1.0170 0.6221 1.0653 0.312 Uiso 1 1 calc R U . . .
H46 H 1.0859 0.6585 1.0684 0.312 Uiso 1 1 calc R U . . .
C59 C 1.197(3) 0.591(2) 0.362(4) 0.33(4) Uani 1 1 d D U . . .
H47 H 1.2511 0.6100 0.3784 0.498 Uiso 1 1 calc R U . . .
H48 H 1.2236 0.5668 0.3869 0.498 Uiso 1 1 calc R U . . .
H49 H 1.1754 0.5878 0.3067 0.498 Uiso 1 1 calc R U . . .
C60 C 1.109(3) 0.6031(14) 0.384(3) 0.28(3) Uani 1 1 d D U . . .
H50 H 1.1327 0.6069 0.4394 0.335 Uiso 1 1 calc R U . . .
H51 H 1.0847 0.6278 0.3594 0.335 Uiso 1 1 calc R U . . .
C61 C 1.021(3) 0.5763(15) 0.3619(17) 0.26(2) Uani 1 1 d D U . . .
H52 H 1.0407 0.5539 0.3952 0.308 Uiso 1 1 calc R U . . .
H53 H 0.9635 0.5886 0.3720 0.308 Uiso 1 1 calc R U . . .
C62 C 0.985(2) 0.5635(15) 0.281(2) 0.26(3) Uani 1 1 d D U . . .
H54 H 1.0348 0.5720 0.2575 0.316 Uiso 1 1 calc R U . . .
H55 H 0.9847 0.5356 0.2802 0.316 Uiso 1 1 calc R U . . .
C63 C 0.882(3) 0.5771(13) 0.233(2) 0.23(2) Uani 1 1 d D U . . .
H56 H 0.8864 0.6045 0.2238 0.272 Uiso 1 1 calc R U . . .
H57 H 0.8354 0.5738 0.2617 0.272 Uiso 1 1 calc R U . . .
C64 C 0.836(3) 0.5581(12) 0.1575(19) 0.185(18) Uani 1 1 d D U . . .
H58 H 0.7691 0.5689 0.1303 0.277 Uiso 1 1 calc R U . . .
H59 H 0.8805 0.5618 0.1274 0.277 Uiso 1 1 calc R U . . .
H60 H 0.8293 0.5311 0.1653 0.277 Uiso 1 1 calc R U . . .
C65 C 0.150(4) 0.5639(10) -0.142(2) 0.25(2) Uani 1 1 d D U . . .
H61 H 0.1605 0.5491 -0.1826 0.378 Uiso 1 1 calc R U . . .
H62 H 0.0799 0.5734 -0.1591 0.378 Uiso 1 1 calc R U . . .
H63 H 0.1975 0.5851 -0.1287 0.378 Uiso 1 1 calc R U . . .
C66 C 0.168(5) 0.5396(9) -0.074(2) 0.32(3) Uani 1 1 d D U . . .
H64 H 0.2379 0.5295 -0.0582 0.387 Uiso 1 1 calc R U . . .
H65 H 0.1206 0.5178 -0.0885 0.387 Uiso 1 1 calc R U . . .
C67 C 0.154(2) 0.5583(7) -0.0062(19) 0.208(17) Uani 1 1 d D U . . .
H66 H 0.0805 0.5602 -0.0150 0.250 Uiso 1 1 calc R U . . .
H67 H 0.1817 0.5842 -0.0019 0.250 Uiso 1 1 calc R U . . .
C68 C 0.205(2) 0.5382(7) 0.0678(18) 0.201(17) Uani 1 1 d D U . . .
H68 H 0.1812 0.5117 0.0620 0.241 Uiso 1 1 calc R U . . .
H69 H 0.2792 0.5379 0.0781 0.241 Uiso 1 1 calc R U . . .
C69 C 0.187(3) 0.5547(11) 0.1352(19) 0.24(2) Uani 1 1 d D U . . .
H70 H 0.1125 0.5559 0.1241 0.292 Uiso 1 1 calc R U . . .
H71 H 0.2128 0.5809 0.1420 0.292 Uiso 1 1 calc R U . . .
C70 C 0.235(4) 0.5340(13) 0.2084(19) 0.27(2) Uani 1 1 d D U . . .
H72 H 0.2185 0.5469 0.2491 0.405 Uiso 1 1 calc R U . . .
H73 H 0.2080 0.5082 0.2031 0.405 Uiso 1 1 calc R U . . .
H74 H 0.3086 0.5333 0.2211 0.405 Uiso 1 1 calc R U . . .
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'
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
Cl1 Re1 C1 177.6(5) . . ?
Cl1 Re1 C2 95.9(5) . . ?
Cl1 Re1 C3 92.2(4) . . ?
Cl1 Re1 N3 82.4(3) . . ?
Cl1 Re1 N7 86.9(3) . . ?
C1 Re1 C2 86.4(7) . . ?
C1 Re1 C3 88.7(7) . . ?
C1 Re1 N3 95.4(6) . . ?
C1 Re1 N7 92.1(6) . . ?
C2 Re1 C3 87.9(6) . . ?
C2 Re1 N3 176.5(5) . . ?
C2 Re1 N7 94.3(5) . . ?
C3 Re1 N3 89.1(5) . . ?
C3 Re1 N7 177.7(5) . . ?
N3 Re1 N7 88.7(4) . . ?
Cl2 Re2 Cl3 81.05(11) . . ?
Cl2 Re2 N5 86.1(3) . . ?
Cl2 Re2 C18 175.2(5) . . ?
Cl2 Re2 C19 97.7(5) . . ?
Cl2 Re2 C20 90.5(5) . . ?
Cl3 Re2 N5 83.1(3) . . ?
Cl3 Re2 C18 94.6(5) . . ?
Cl3 Re2 C19 178.7(5) . . ?
Cl3 Re2 C20 91.3(5) . . ?
N5 Re2 C18 91.4(5) . . ?
N5 Re2 C19 97.1(6) . . ?
N5 Re2 C20 173.9(6) . . ?
C18 Re2 C19 86.7(7) . . ?
C18 Re2 C20 91.5(6) . . ?
C19 Re2 C20 88.4(7) . . ?
Cl2 Re3 Cl3 80.71(10) . . ?
Cl2 Re3 Cl4 84.65(11) . . ?
Cl2 Re3 C21 175.2(5) . . ?
Cl2 Re3 C22 94.4(4) . . ?
Cl2 Re3 C23 92.1(5) . . ?
Cl3 Re3 Cl4 81.71(10) . . ?
Cl3 Re3 C21 94.5(5) . . ?
Cl3 Re3 C22 174.3(4) . . ?
Cl3 Re3 C23 94.1(4) . . ?
Cl4 Re3 C21 95.3(5) . . ?
Cl4 Re3 C22 95.1(4) . . ?
Cl4 Re3 C23 175.0(5) . . ?
C21 Re3 C22 90.4(6) . . ?
C21 Re3 C23 87.6(6) . . ?
C22 Re3 C23 88.8(6) . . ?
Cl4 Re4 C24 179.3(4) . . ?
Cl4 Re4 C25 93.2(4) . . ?
Cl4 Re4 C26 88.3(4) . . ?
Cl4 Re4 N10 84.2(3) . . ?
Cl4 Re4 N14 87.4(3) . . ?
C24 Re4 C25 87.4(6) . . ?
C24 Re4 C26 92.1(6) . . ?
C24 Re4 N10 95.2(5) . . ?
C24 Re4 N14 92.2(5) . . ?
C25 Re4 C26 86.4(7) . . ?
C25 Re4 N10 177.2(5) . . ?
C25 Re4 N14 92.0(6) . . ?
C26 Re4 N10 92.6(5) . . ?
C26 Re4 N14 175.3(5) . . ?
N10 Re4 N14 88.8(4) . . ?
Cl5 Re5 Cl6 80.36(11) . . ?
Cl5 Re5 N12 87.6(3) . . ?
Cl5 Re5 C41 172.4(5) . . ?
Cl5 Re5 C42 100.0(4) . . ?
Cl5 Re5 C43 90.5(4) . . ?
Cl6 Re5 N12 83.5(3) . . ?
Cl6 Re5 C41 92.1(4) . . ?
Cl6 Re5 C42 179.6(5) . . ?
Cl6 Re5 C43 92.4(5) . . ?
N12 Re5 C41 90.5(5) . . ?
N12 Re5 C42 96.4(5) . . ?
N12 Re5 C43 175.7(5) . . ?
C41 Re5 C42 87.5(6) . . ?
C41 Re5 C43 90.8(6) . . ?
C42 Re5 C43 87.7(6) . . ?
Cl1 Re6 Cl5 85.84(11) . . ?
Cl1 Re6 Cl6 82.32(11) . . ?
Cl1 Re6 C44 95.0(5) . . ?
Cl1 Re6 C45 96.7(4) . . ?
Cl1 Re6 C46 176.7(4) . . ?
Cl5 Re6 Cl6 80.48(11) . . ?
Cl5 Re6 C44 173.5(5) . . ?
Cl5 Re6 C45 95.6(5) . . ?
Cl5 Re6 C46 91.9(4) . . ?
Cl6 Re6 C44 93.2(5) . . ?
Cl6 Re6 C45 176.0(5) . . ?
Cl6 Re6 C46 94.9(4) . . ?
C44 Re6 C45 90.8(6) . . ?
C44 Re6 C46 86.9(6) . . ?
C45 Re6 C46 85.9(6) . . ?
Re1 Cl1 Re6 123.73(12) . . ?
Re2 Cl2 Re3 99.08(11) . . ?
Re2 Cl3 Re3 98.28(11) . . ?
Re3 Cl4 Re4 126.42(13) . . ?
Re5 Cl5 Re6 98.80(11) . . ?
Re5 Cl6 Re6 98.64(11) . . ?
Re1 C1 O1 178.2(17) . . ?
Re1 C2 O2 179.4(14) . . ?
Re1 C3 O3 176.3(12) . . ?
C4 N1 C12 103.4(12) . . ?
N1 C4 C5 113.7(13) . . ?
C4 C5 N2 103.6(12) . . ?
C4 C5 C13 126.2(13) . . ?
N2 C5 C13 128.5(12) . . ?
C5 N2 C6 134.0(11) . . ?
C5 N2 C12 104.6(11) . . ?
C6 N2 C12 121.3(11) . . ?
N2 C6 N3 129.5(12) . . ?
N2 C6 N4 118.4(11) . . ?
N3 C6 N4 111.9(11) . . ?
Re1 N3 C6 128.0(9) . . ?
Re1 N3 C7 122.4(8) . . ?
C6 N3 C7 105.5(11) . . ?
N3 C7 C8 110.5(11) . . ?
C7 C8 N4 106.2(11) . . ?
C6 N4 C8 105.9(10) . . ?
C6 N4 C9 121.6(11) . . ?
C8 N4 C9 131.5(11) . . ?
N4 C9 N5 131.7(12) . . ?
N4 C9 N6 116.2(11) . . ?
N5 C9 N6 112.1(11) . . ?
Re2 N5 C9 135.8(9) . . ?
Re2 N5 C10 118.7(9) . . ?
C9 N5 C10 104.8(12) . . ?
N5 C10 C11 111.6(13) . . ?
C10 C11 N6 104.8(12) . . ?
C9 N6 C11 106.7(11) . . ?
C9 N6 C12 123.7(11) . . ?
C11 N6 C12 128.3(12) . . ?
N1 C12 N2 114.7(12) . . ?
N1 C12 N6 128.6(13) . . ?
N2 C12 N6 116.5(12) . . ?
Re1 N7 C13 128.9(9) . . ?
Re1 N7 C17 114.4(9) . . ?
C13 N7 C17 116.6(12) . . ?
C5 C13 N7 123.5(13) . . ?
C5 C13 C14 114.0(12) . . ?
N7 C13 C14 122.5(13) . . ?
C13 C14 C15 119.9(14) . . ?
C14 C15 C16 119.6(14) . . ?
C15 C16 C17 117.6(14) . . ?
N7 C17 C16 123.8(13) . . ?
Re2 C18 O4 179.5(16) . . ?
Re2 C19 O5 177.8(15) . . ?
Re2 C20 O6 177.4(15) . . ?
Re3 C21 O7 177.8(14) . . ?
Re3 C22 O8 178.3(13) . . ?
Re3 C23 O9 176.8(14) . . ?
Re4 C24 O10 177.2(12) . . ?
Re4 C25 O11 178.2(16) . . ?
Re4 C26 O12 178.1(12) . . ?
C27 N8 C35 102.7(12) . . ?
N8 C27 C28 114.8(13) . . ?
C27 C28 N9 103.2(12) . . ?
C27 C28 C36 126.4(13) . . ?
N9 C28 C36 128.1(12) . . ?
C28 N9 C29 134.1(11) . . ?
C28 N9 C35 104.5(11) . . ?
C29 N9 C35 120.9(11) . . ?
N9 C29 N10 129.5(11) . . ?
N9 C29 N11 118.2(11) . . ?
N10 C29 N11 112.3(11) . . ?
Re4 N10 C29 129.7(9) . . ?
Re4 N10 C30 122.1(8) . . ?
C29 N10 C30 104.8(10) . . ?
N10 C30 C31 110.7(11) . . ?
C30 C31 N11 106.2(12) . . ?
C29 N11 C31 106.0(10) . . ?
C29 N11 C32 120.4(11) . . ?
C31 N11 C32 132.4(11) . . ?
N11 C32 N12 130.3(12) . . ?
N11 C32 N13 118.5(11) . . ?
N12 C32 N13 111.2(11) . . ?
Re5 N12 C32 137.0(9) . . ?
Re5 N12 C33 118.6(9) . . ?
C32 N12 C33 104.2(11) . . ?
N12 C33 C34 111.6(12) . . ?
C33 C34 N13 104.6(12) . . ?
C32 N13 C34 108.4(11) . . ?
C32 N13 C35 122.5(11) . . ?
C34 N13 C35 128.2(12) . . ?
N8 C35 N9 114.6(12) . . ?
N8 C35 N13 128.2(12) . . ?
N9 C35 N13 117.0(12) . . ?
Re4 N14 C36 127.7(9) . . ?
Re4 N14 C40 115.4(10) . . ?
C36 N14 C40 116.7(12) . . ?
C28 C36 N14 124.1(12) . . ?
C28 C36 C37 115.4(14) . . ?
N14 C36 C37 120.4(14) . . ?
C36 C37 C38 121.1(16) . . ?
C37 C38 C39 118.6(15) . . ?
C38 C39 C40 117.9(15) . . ?
N14 C40 C39 125.1(15) . . ?
Re5 C41 O13 178.2(14) . . ?
Re5 C42 O14 178.7(12) . . ?
Re5 C43 O15 179.0(13) . . ?
Re6 C44 O16 177.3(14) . . ?
Re6 C45 O17 176.9(13) . . ?
Re6 C46 O18 178.9(13) . . ?
C47 C48 C49 115.6(8) . . ?
C48 C49 C50 115.3(8) . . ?
C49 C50 C51 114.6(8) . . ?
C50 C51 C52 115.7(8) . . ?
C53 C54 C55 115.6(8) . . ?
C54 C55 C56 115.1(8) . . ?
C55 C56 C57 115.6(8) . . ?
C56 C57 C58 115.9(8) . . ?
C59 C60 C61 115.0(8) . . ?
C60 C61 C62 115.2(8) . . ?
C61 C62 C63 115.5(8) . . ?
C62 C63 C64 115.6(8) . . ?
C65 C66 C67 115.8(8) . . ?
C66 C67 C68 114.4(8) . . ?
C67 C68 C69 115.6(8) . . ?
C68 C69 C70 115.6(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
Re1 Cl1 2.539(3) . ?
Re1 C1 1.899(16) . ?
Re1 C2 1.914(14) . ?
Re1 C3 1.919(17) . ?
Re1 N3 2.182(11) . ?
Re1 N7 2.208(12) . ?
Re2 Cl2 2.504(3) . ?
Re2 Cl3 2.515(3) . ?
Re2 N5 2.215(11) . ?
Re2 C18 1.924(15) . ?
Re2 C19 1.874(18) . ?
Re2 C20 1.923(15) . ?
Re3 Cl2 2.509(3) . ?
Re3 Cl3 2.527(3) . ?
Re3 Cl4 2.531(3) . ?
Re3 C21 1.893(17) . ?
Re3 C22 1.897(13) . ?
Re3 C23 1.907(15) . ?
Re4 Cl4 2.516(3) . ?
Re4 C24 1.909(13) . ?
Re4 C25 1.919(15) . ?
Re4 C26 1.916(15) . ?
Re4 N10 2.186(10) . ?
Re4 N14 2.208(12) . ?
Re5 Cl5 2.507(3) . ?
Re5 Cl6 2.517(3) . ?
Re5 N12 2.225(11) . ?
Re5 C41 1.901(14) . ?
Re5 C42 1.886(14) . ?
Re5 C43 1.920(15) . ?
Re6 Cl1 2.561(3) . ?
Re6 Cl5 2.511(3) . ?
Re6 Cl6 2.507(3) . ?
Re6 C44 1.906(15) . ?
Re6 C45 1.891(15) . ?
Re6 C46 1.885(15) . ?
C1 O1 1.129(19) . ?
C2 O2 1.152(17) . ?
C3 O3 1.151(18) . ?
N1 C4 1.375(19) . ?
N1 C12 1.289(18) . ?
C4 C5 1.36(2) . ?
C5 N2 1.421(18) . ?
C5 C13 1.49(2) . ?
N2 C6 1.365(16) . ?
N2 C12 1.384(17) . ?
C6 N3 1.299(16) . ?
C6 N4 1.378(16) . ?
N3 C7 1.400(16) . ?
C7 C8 1.337(18) . ?
C8 N4 1.401(16) . ?
N4 C9 1.385(16) . ?
C9 N5 1.313(17) . ?
C9 N6 1.372(17) . ?
N5 C10 1.388(17) . ?
C10 C11 1.36(2) . ?
C11 N6 1.399(18) . ?
N6 C12 1.376(18) . ?
N7 C13 1.351(17) . ?
N7 C17 1.367(18) . ?
C13 C14 1.39(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.37(2) . ?
C18 O4 1.121(17) . ?
C19 O5 1.17(2) . ?
C20 O6 1.143(18) . ?
C21 O7 1.159(19) . ?
C22 O8 1.145(16) . ?
C23 O9 1.130(17) . ?
C24 O10 1.145(16) . ?
C25 O11 1.138(18) . ?
C26 O12 1.143(17) . ?
N8 C27 1.364(19) . ?
N8 C35 1.283(18) . ?
C27 C28 1.34(2) . ?
C28 N9 1.415(17) . ?
C28 C36 1.476(19) . ?
N9 C29 1.367(16) . ?
N9 C35 1.381(17) . ?
C29 N10 1.289(16) . ?
C29 N11 1.392(15) . ?
N10 C30 1.412(16) . ?
C30 C31 1.343(18) . ?
C31 N11 1.382(17) . ?
N11 C32 1.392(16) . ?
C32 N12 1.340(16) . ?
C32 N13 1.337(17) . ?
N12 C33 1.370(18) . ?
C33 C34 1.36(2) . ?
C34 N13 1.374(17) . ?
N13 C35 1.400(17) . ?
N14 C36 1.370(19) . ?
N14 C40 1.331(17) . ?
C36 C37 1.37(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.35(2) . ?
C39 C40 1.37(2) . ?
C41 O13 1.153(17) . ?
C42 O14 1.166(16) . ?
C43 O15 1.139(17) . ?
C44 O16 1.130(18) . ?
C45 O17 1.163(17) . ?
C46 O18 1.153(17) . ?
C47 C48 1.493(7) . ?
C48 C49 1.490(7) . ?
C49 C50 1.499(7) . ?
C50 C51 1.495(7) . ?
C51 C52 1.490(7) . ?
C53 C54 1.492(7) . ?
C54 C55 1.495(7) . ?
C55 C56 1.495(7) . ?
C56 C57 1.492(7) . ?
C57 C58 1.491(7) . ?
C59 C60 1.496(7) . ?
C60 C61 1.496(7) . ?
C61 C62 1.495(7) . ?
C62 C63 1.491(7) . ?
C63 C64 1.493(7) . ?
C65 C66 1.488(7) . ?
C66 C67 1.498(7) . ?
C67 C68 1.499(7) . ?
C68 C69 1.490(7) . ?
C69 C70 1.494(7) . ?
