#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:55:34 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704576.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_7704576
loop_
_publ_author_name
'Paul, Lucas A.'
'Rajabi, Sheida'
'Jooss, Christian'
'Meyer, Franc'
'Ebrahimi, Fatemeh'
'Siewert, Inke'
_publ_section_title
;
 A dinuclear rhenium complex in the electrochemically driven homogeneous
 and heterogeneous H⁺/CO₂-reduction.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8367
_journal_page_last               8374
_journal_paper_doi               10.1039/d0dt00381f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H28 Cl2 N6 O7 Re2, 6[C3H7NO]'
_chemical_formula_sum            'C64 H70 Cl2 N12 O13 Re2'
_chemical_formula_weight         1658.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-01 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.208(4)
_cell_angle_beta                 97.473(3)
_cell_angle_gamma                99.790(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9050(9)
_cell_length_b                   20.176(3)
_cell_length_c                   20.556(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.31
_cell_volume                     3601.6(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            183498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS V2014/4, Bruker AXS Inc., Madison, WI, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         19341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0434
_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)+(0.0458P)²+2.5420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12815
_reflns_number_total             19341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00381f2.cif
_cod_data_source_block           mo_cv_lap_is_111017_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 7704576.cif.'
_cod_database_code               7704576
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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 0.24907(2) 0.88630(2) 0.32436(2) 0.03003(6) Uani 1 1 d . . . . .
Cl1 Cl 0.17938(15) 0.84543(7) 0.43033(7) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.4090(4) 0.72724(18) 0.19258(17) 0.0296(8) Uani 1 1 d . . . . .
N1 N 0.4599(4) 0.8381(2) 0.34393(18) 0.0237(9) Uani 1 1 d . . . . .
C1 C 0.3078(5) 0.6996(2) 0.2318(2) 0.0212(10) Uani 1 1 d . . . . .
Cl2 Cl 0.11260(14) 0.43696(7) 0.17045(5) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.0009(5) 0.9745(2) 0.3137(2) 0.0569(12) Uani 1 1 d . . . . .
Re2 Re 0.35885(2) 0.51727(2) 0.17606(2) 0.02101(6) Uani 1 1 d . . . . .
N2 N 0.4204(4) 0.9598(2) 0.3821(2) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.1788(5) 0.6500(2) 0.2108(2) 0.0214(10) Uani 1 1 d . . . . .
O3 O 0.3386(6) 0.9329(3) 0.1929(2) 0.0739(15) Uani 1 1 d . . . . .
N3 N 0.6564(4) 0.9978(2) 0.4333(2) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.0797(5) 0.6254(2) 0.2543(2) 0.0184(9) Uani 1 1 d . . . . .
H3 H -0.007179 0.591537 0.239257 0.022 Uiso 1 1 calc R U . . .
O4 O 0.0050(4) 0.7786(2) 0.2412(2) 0.0504(12) Uani 1 1 d . . . . .
N4 N 0.2138(4) 0.57899(19) 0.11615(16) 0.0177(8) Uani 1 1 d . . . . .
C4 C 0.1060(4) 0.6500(2) 0.3201(2) 0.0198(10) Uani 1 1 d . . . . .
N5 N 0.3468(4) 0.4804(2) 0.07645(16) 0.0191(8) Uani 1 1 d . . . . .
O5 O 0.5599(6) 0.4198(3) 0.2355(2) 0.0740(17) Uani 1 1 d . . . . .
C5 C 0.2314(5) 0.7007(2) 0.3406(2) 0.0243(11) Uani 1 1 d . . . . .
H5 H 0.248575 0.718566 0.384944 0.029 Uiso 1 1 calc R U . . .
O6 O 0.6528(4) 0.6223(2) 0.18525(16) 0.0349(9) Uani 1 1 d . . . . .
N6 N 0.2696(4) 0.4797(2) -0.02996(17) 0.0232(9) Uani 1 1 d . . . . .
C6 C 0.3323(5) 0.7258(2) 0.2976(2) 0.0233(10) Uani 1 1 d . . . . .
C7 C 0.4729(5) 0.7758(2) 0.3228(2) 0.0230(10) Uani 1 1 d . . . . .
O7 O 0.3618(3) 0.56248(17) 0.32063(14) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.6142(5) 0.7545(3) 0.3265(2) 0.0267(11) Uani 1 1 d . . . . .
H8 H 0.620778 0.711640 0.307505 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7456(5) 0.7962(3) 0.3582(3) 0.0332(12) Uani 1 1 d . . . . .
H9 H 0.841707 0.781201 0.363133 0.040 Uiso 1 1 calc R U . . .
C00J C -0.0040(5) 0.6249(2) 0.3665(2) 0.0187(9) Uani 1 1 d . . . . .
C00M C -0.1618(5) 0.6192(2) 0.3445(2) 0.0231(10) Uani 1 1 d . . . . .
H00M H -0.194952 0.628180 0.300450 0.028 Uiso 1 1 calc R U . . .
C00W C 0.0445(5) 0.6093(2) 0.4314(2) 0.0190(9) Uani 1 1 d . . . . .
C00Z C -0.0197(5) 0.5811(2) 0.5416(2) 0.0212(10) Uani 1 1 d . . . . .
C10 C 0.7348(5) 0.8598(3) 0.3824(2) 0.0315(12) Uani 1 1 d . . . . .
H10 H 0.823353 0.889507 0.403662 0.038 Uiso 1 1 calc R U . . .
H09 H 0.391(6) 0.715(3) 0.154(3) 0.037(16) Uiso 1 1 d . . . . .
C011 C -0.0669(5) 0.5923(2) 0.4743(2) 0.0175(9) Uani 1 1 d . . . . .
C11 C 0.5902(5) 0.8795(2) 0.3749(2) 0.0264(11) Uani 1 1 d . . . . .
C12 C 0.5620(5) 0.9452(3) 0.3973(2) 0.0299(12) Uani 1 1 d . . . . .
C13 C 0.5717(6) 1.0475(3) 0.4406(3) 0.0356(13) Uani 1 1 d . . . . .
H13 H 0.607457 1.090330 0.463282 0.043 Uiso 1 1 calc R U . . .
C014 C 0.2035(5) 0.6080(3) 0.4565(2) 0.0246(11) Uani 1 1 d . . . . .
H014 H 0.279491 0.616055 0.427981 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4269(6) 1.0242(3) 0.4095(3) 0.0352(13) Uani 1 1 d . . . . .
H14 H 0.343571 1.048209 0.406986 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0940(6) 0.9405(3) 0.3174(3) 0.0451(15) Uani 1 1 d . . . . .
C15 C 0.8190(6) 1.0039(3) 0.4601(3) 0.0475(16) Uani 1 1 d . . . . .
H15A H 0.880573 1.003605 0.423954 0.071 Uiso 1 1 calc R U . . .
H15B H 0.832935 0.966001 0.487292 0.071 Uiso 1 1 calc R U . . .
H15C H 0.852355 1.046314 0.487067 0.071 Uiso 1 1 calc R U . . .
C018 C 0.0746(6) 0.5622(3) 0.6740(2) 0.0339(12) Uani 1 1 d . . . . .
H018 H 0.106899 0.555795 0.718856 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0983(6) 0.8165(3) 0.2734(3) 0.0374(13) Uani 1 1 d . . . . .
C17 C 0.3074(7) 0.9161(4) 0.2431(3) 0.0541(18) Uani 1 1 d . . . . .
C019 C 0.1376(5) 0.5834(2) 0.5652(2) 0.0220(10) Uani 1 1 d . . . . .
C19 C 0.1449(5) 0.6274(2) 0.1394(2) 0.0211(10) Uani 1 1 d . . . . .
C01E C 0.2461(5) 0.5957(3) 0.5199(2) 0.0290(12) Uani 1 1 d . . . . .
H01E H 0.351519 0.595161 0.534586 0.035 Uiso 1 1 calc R U . . .
C01F C 0.1814(6) 0.5740(3) 0.6303(2) 0.0292(11) Uani 1 1 d . . . . .
H01F H 0.287256 0.575499 0.645846 0.035 Uiso 1 1 calc R U . . .
C01H C -0.2696(5) 0.6007(3) 0.3861(2) 0.0279(11) Uani 1 1 d . . . . .
H01H H -0.375860 0.596592 0.369819 0.033 Uiso 1 1 calc R U . . .
C01I C -0.2256(5) 0.5878(2) 0.4517(2) 0.0235(10) Uani 1 1 d . . . . .
C01J C -0.1290(5) 0.5679(3) 0.5857(2) 0.0279(11) Uani 1 1 d . . . . .
C01L C -0.3344(6) 0.5716(3) 0.4968(3) 0.0349(13) Uani 1 1 d . . . . .
H01L H -0.441149 0.566336 0.481031 0.042 Uiso 1 1 calc R U . . .
C01Q C -0.0799(6) 0.5601(3) 0.6513(3) 0.0401(14) Uani 1 1 d . . . . .
H01Q H -0.153186 0.553163 0.681171 0.048 Uiso 1 1 calc R U . . .
C01S C -0.2905(5) 0.5637(3) 0.5604(3) 0.0374(13) Uani 1 1 d . . . . .
H01S H -0.365782 0.555215 0.589211 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0460(5) 0.6605(2) 0.0987(2) 0.0263(11) Uani 1 1 d . . . . .
H20 H -0.002344 0.693950 0.117055 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0197(5) 0.6441(3) 0.0321(2) 0.0269(11) Uani 1 1 d . . . . .
H21 H -0.046701 0.666050 0.003799 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0917(5) 0.5952(2) 0.0071(2) 0.0195(9) Uani 1 1 d . . . . .
H22 H 0.076224 0.583467 -0.038829 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1869(5) 0.5634(2) 0.04952(18) 0.0183(9) Uani 1 1 d . . . . .
C24 C 0.2658(5) 0.5095(2) 0.03050(19) 0.0201(10) Uani 1 1 d . . . . .
C26 C 0.4008(5) 0.4302(2) 0.0455(2) 0.0248(10) Uani 1 1 d . . . . .
H26 H 0.461258 0.400586 0.066485 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2037(5) 0.4982(3) -0.0944(2) 0.0298(12) Uani 1 1 d . . . . .
H27A H 0.236778 0.471689 -0.129056 0.045 Uiso 1 1 calc R U . . .
H27B H 0.239005 0.546270 -0.099013 0.045 Uiso 1 1 calc R U . . .
H27C H 0.091114 0.488986 -0.098092 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4830(7) 0.4563(3) 0.2132(3) 0.0424(15) Uani 1 1 d . . . . .
C29 C 0.5415(5) 0.5835(3) 0.17944(19) 0.0252(11) Uani 1 1 d . . . . .
C30 C 0.3555(5) 0.5472(2) 0.2655(2) 0.0205(10) Uani 1 1 d . . . . .
C25 C 0.3546(5) 0.4294(3) -0.0200(2) 0.0256(11) Uani 1 1 d . . . . .
H25 H 0.376917 0.399568 -0.052874 0.031 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'
Cl Cl 0.1484 0.1585 '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'
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
C16 Re1 C17 89.9(3) . . ?
C16 Re1 C18 86.8(2) . . ?
C17 Re1 C18 87.2(3) . . ?
C16 Re1 N2 95.53(19) . . ?
C17 Re1 N2 93.7(2) . . ?
C18 Re1 N2 177.48(19) . . ?
C16 Re1 N1 169.51(19) . . ?
C17 Re1 N1 91.1(2) . . ?
C18 Re1 N1 103.67(18) . . ?
N2 Re1 N1 73.99(14) . . ?
C16 Re1 Cl1 91.9(2) . . ?
C17 Re1 Cl1 178.28(19) . . ?
C18 Re1 Cl1 92.91(18) . . ?
N2 Re1 Cl1 86.07(12) . . ?
N1 Re1 Cl1 87.23(10) . . ?
C1 O1 H09 118(4) . . ?
C7 N1 C11 117.8(4) . . ?
C7 N1 Re1 126.2(3) . . ?
C11 N1 Re1 115.6(3) . . ?
O1 C1 C2 124.6(4) . . ?
O1 C1 C6 116.5(4) . . ?
C2 C1 C6 118.8(4) . . ?
C28 Re2 C29 88.6(2) . . ?
C28 Re2 C30 85.0(2) . . ?
C29 Re2 C30 86.24(18) . . ?
C28 Re2 N5 95.92(18) . . ?
C29 Re2 N5 97.59(15) . . ?
C30 Re2 N5 176.07(16) . . ?
C28 Re2 N4 170.15(17) . . ?
C29 Re2 N4 93.24(17) . . ?
C30 Re2 N4 104.75(15) . . ?
N5 Re2 N4 74.25(13) . . ?
C28 Re2 Cl2 94.80(19) . . ?
C29 Re2 Cl2 176.49(14) . . ?
C30 Re2 Cl2 93.21(13) . . ?
N5 Re2 Cl2 82.92(10) . . ?
N4 Re2 Cl2 83.55(10) . . ?
C12 N2 C14 106.0(4) . . ?
C12 N2 Re1 118.2(3) . . ?
C14 N2 Re1 135.8(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C19 120.8(4) . . ?
C1 C2 C19 118.4(4) . . ?
C12 N3 C13 107.3(4) . . ?
C12 N3 C15 128.9(4) . . ?
C13 N3 C15 123.8(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C19 N4 C23 117.2(4) . . ?
C19 N4 Re2 126.2(3) . . ?
C23 N4 Re2 116.5(3) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C00J 120.6(4) . . ?
C3 C4 C00J 120.6(4) . . ?
C24 N5 C26 107.2(3) . . ?
C24 N5 Re2 117.4(3) . . ?
C26 N5 Re2 135.3(3) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C24 N6 C25 106.8(4) . . ?
C24 N6 C27 128.1(4) . . ?
C25 N6 C27 125.0(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 119.7(4) . . ?
C1 C6 C7 120.3(4) . . ?
N1 C7 C8 122.2(4) . . ?
N1 C7 C6 119.8(4) . . ?
C8 C7 C6 117.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C00M C00J C00W 119.3(4) . . ?
C00M C00J C4 117.7(4) . . ?
C00W C00J C4 122.9(4) . . ?
C01H C00M C00J 120.9(4) . . ?
C01H C00M H00M 119.5 . . ?
C00J C00M H00M 119.5 . . ?
C00J C00W C011 119.2(4) . . ?
C00J C00W C014 123.2(4) . . ?
C011 C00W C014 117.5(4) . . ?
C01J C00Z C019 118.9(4) . . ?
C01J C00Z C011 120.7(4) . . ?
C019 C00Z C011 120.4(4) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C01I C011 C00W 120.7(4) . . ?
C01I C011 C00Z 119.0(4) . . ?
C00W C011 C00Z 120.2(4) . . ?
N1 C11 C10 122.3(4) . . ?
N1 C11 C12 113.2(4) . . ?
C10 C11 C12 124.5(4) . . ?
N2 C12 N3 110.2(4) . . ?
N2 C12 C11 118.5(4) . . ?
N3 C12 C11 131.2(4) . . ?
C14 C13 N3 107.4(4) . . ?
C14 C13 H13 126.3 . . ?
N3 C13 H13 126.3 . . ?
C01E C014 C00W 121.4(4) . . ?
C01E C014 H014 119.3 . . ?
C00W C014 H014 119.3 . . ?
C13 C14 N2 109.1(5) . . ?
C13 C14 H14 125.5 . . ?
N2 C14 H14 125.5 . . ?
O2 C16 Re1 178.8(5) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C01Q C018 C01F 119.1(5) . . ?
C01Q C018 H018 120.4 . . ?
C01F C018 H018 120.4 . . ?
O4 C18 Re1 175.3(5) . . ?
O3 C17 Re1 177.9(6) . . ?
C01F C019 C00Z 119.6(4) . . ?
C01F C019 C01E 122.2(4) . . ?
C00Z C019 C01E 118.2(4) . . ?
N4 C19 C20 122.7(4) . . ?
N4 C19 C2 119.6(4) . . ?
C20 C19 C2 117.7(4) . . ?
C014 C01E C019 122.0(4) . . ?
C014 C01E H01E 119.0 . . ?
C019 C01E H01E 119.0 . . ?
C019 C01F C018 121.6(5) . . ?
C019 C01F H01F 119.2 . . ?
C018 C01F H01F 119.2 . . ?
C00M C01H C01I 121.4(4) . . ?
C00M C01H H01H 119.3 . . ?
C01I C01H H01H 119.3 . . ?
C01H C01I C011 118.3(4) . . ?
C01H C01I C01L 122.7(4) . . ?
C011 C01I C01L 119.1(4) . . ?
C01Q C01J C00Z 119.6(4) . . ?
C01Q C01J C01S 122.0(4) . . ?
C00Z C01J C01S 118.3(4) . . ?
C01S C01L C01I 122.1(4) . . ?
C01S C01L H01L 118.9 . . ?
C01I C01L H01L 118.9 . . ?
C018 C01Q C01J 121.0(5) . . ?
C018 C01Q H01Q 119.5 . . ?
C01J C01Q H01Q 119.5 . . ?
C01L C01S C01J 120.6(5) . . ?
C01L C01S H01S 119.7 . . ?
C01J C01S H01S 119.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N4 C23 C22 122.4(4) . . ?
N4 C23 C24 112.1(4) . . ?
C22 C23 C24 125.5(4) . . ?
N5 C24 N6 109.7(4) . . ?
N5 C24 C23 119.7(3) . . ?
N6 C24 C23 130.6(4) . . ?
C25 C26 N5 109.1(4) . . ?
C25 C26 H26 125.4 . . ?
N5 C26 H26 125.4 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 Re2 179.1(7) . . ?
O6 C29 Re2 176.0(4) . . ?
O7 C30 Re2 175.0(4) . . ?
C26 C25 N6 107.2(4) . . ?
C26 C25 H25 126.4 . . ?
N6 C25 H25 126.4 . . ?
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 C16 1.897(6) . ?
Re1 C17 1.902(8) . ?
Re1 C18 1.940(5) . ?
Re1 N2 2.135(4) . ?
Re1 N1 2.256(4) . ?
Re1 Cl1 2.4751(14) . ?
O1 C1 1.351(5) . ?
O1 H09 0.81(6) . ?
N1 C7 1.343(6) . ?
N1 C11 1.374(5) . ?
C1 C2 1.399(6) . ?
C1 C6 1.409(6) . ?
Cl2 Re2 2.4817(13) . ?
O2 C16 1.160(7) . ?
Re2 C28 1.907(6) . ?
Re2 C29 1.913(5) . ?
Re2 C30 1.918(4) . ?
Re2 N5 2.135(3) . ?
Re2 N4 2.233(4) . ?
N2 C12 1.344(6) . ?
N2 C14 1.385(6) . ?
C2 C3 1.383(6) . ?
C2 C19 1.497(6) . ?
O3 C17 1.151(8) . ?
N3 C12 1.362(6) . ?
N3 C13 1.368(6) . ?
N3 C15 1.463(6) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9500 . ?
O4 C18 1.146(6) . ?
N4 C19 1.343(6) . ?
N4 C23 1.374(5) . ?
C4 C5 1.388(6) . ?
C4 C00J 1.495(6) . ?
N5 C24 1.330(5) . ?
N5 C26 1.362(5) . ?
O5 C28 1.157(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
O6 C29 1.144(6) . ?
N6 C24 1.367(5) . ?
N6 C25 1.372(6) . ?
N6 C27 1.465(5) . ?
C6 C7 1.488(6) . ?
C7 C8 1.390(6) . ?
O7 C30 1.155(5) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C00J C00M 1.403(6) . ?
C00J C00W 1.411(6) . ?
C00M C01H 1.381(6) . ?
C00M H00M 0.9500 . ?
C00W C011 1.420(6) . ?
C00W C014 1.448(6) . ?
C00Z C01J 1.413(6) . ?
C00Z C019 1.413(6) . ?
C00Z C011 1.432(6) . ?
C10 C11 1.403(6) . ?
C10 H10 0.9500 . ?
C011 C01I 1.415(6) . ?
C11 C12 1.458(7) . ?
C13 C14 1.360(7) . ?
C13 H13 0.9500 . ?
C014 C01E 1.352(6) . ?
C014 H014 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C018 C01Q 1.387(7) . ?
C018 C01F 1.389(7) . ?
C018 H018 0.9500 . ?
C019 C01F 1.375(6) . ?
C019 C01E 1.427(6) . ?
C19 C20 1.404(6) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01H C01I 1.402(6) . ?
C01H H01H 0.9500 . ?
C01I C01L 1.433(6) . ?
C01J C01Q 1.387(7) . ?
C01J C01S 1.451(7) . ?
C01L C01S 1.338(7) . ?
C01L H01L 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01S H01S 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.458(6) . ?
C26 C25 1.354(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25 0.9500 . ?
