#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:42:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240002.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_7240002
loop_
_publ_author_name
'Klenner, Mitchell A.'
'Zhang, Bo'
'Ciancaleoni, Gianluca'
'Howard, James K.'
'Maynard-Casely, Helen E.'
'Clegg, Jack K.'
'Massi, Massimiliano'
'Fraser, Benjamin H.'
'Pascali, Giancarlo'
_publ_section_title
;
 Rhenium(i) complexation--dissociation strategy for synthesising
 fluorine-18 labelled pyridine bidentate radiotracers
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              8853
_journal_page_last               8865
_journal_paper_doi               10.1039/D0RA00318B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C13 H7 Cl2 N2 O3 Re'
_chemical_formula_sum            'C13 H7 Cl2 N2 O3 Re'
_chemical_formula_weight         496.3159
_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   geom
_audit_creation_date             2018-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.17(3)
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                102.50(3)
_cell_formula_units_Z            6
_cell_length_a                   11.318(2)
_cell_length_b                   12.872(3)
_cell_length_c                   15.669(3)
_cell_measurement_reflns_used    31430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.677
_cell_volume                     2120.8(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31430
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.677
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_description       block
_exptl_crystal_F_000             1295
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.531
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0382
_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)+(0.0285P)²+23.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8326
_reflns_number_total             8464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00318b2.cif
_cod_data_source_block           re5
_cod_depositor_comments
'Adding full bibliography for 7239999--7240003.cif.'
_cod_original_cell_volume        2120.8(8)
_cod_original_formula_sum        ' C13 H7 Cl2 N2 O3 Re'
_cod_database_code               7240002
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C27(H27), C7(H7), C17(H17), C23(H23), C16(H16), C2(H2),
 C3(H3), C14(H14), C36(H36), C8(H8), C22(H22), C30(H30), C4(H4), C35(H35),
 C29(H29), C34(H34), C33(H33), C21(H21), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Re2 Re 0.47695(2) 0.44124(2) 0.24742(2) 0.01639(9) Uani 1 1 d . . . . .
Re3 Re 0.14589(2) 0.91847(2) 0.12192(2) 0.01705(9) Uani 1 1 d . . . . .
Re1 Re 0.91085(2) 0.24041(2) 0.37520(2) 0.01638(9) Uani 1 1 d . . . . .
Cl3 Cl 0.50855(14) 0.63398(12) 0.23265(12) 0.0198(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85215(14) 0.04123(12) 0.37246(12) 0.0199(3) Uani 1 1 d . . . . .
Cl5 Cl 0.12199(14) 0.73099(12) 0.14754(12) 0.0205(3) Uani 1 1 d . . . . .
Cl2 Cl 0.95304(15) 0.45237(16) 0.15866(14) 0.0306(4) Uani 1 1 d . . . . .
Cl0 Cl 0.45827(15) 0.30129(15) 0.47818(14) 0.0282(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59472(16) 0.88628(14) 0.00594(14) 0.0287(4) Uani 1 1 d . . . . .
N2 N 0.7907(5) 0.2573(4) 0.4707(4) 0.0187(12) Uani 1 1 d . . . . .
C25 C 0.4520(6) 0.2894(6) 0.2475(5) 0.0242(15) Uani 1 1 d . . . . .
O5 O 0.4369(5) 0.1989(4) 0.2491(4) 0.0276(12) Uani 1 1 d . . . . .
C12 C 0.9566(7) 0.3959(6) 0.3845(5) 0.0256(15) Uani 1 1 d . . . . .
O8 O 0.1954(5) 1.1506(4) 0.0928(4) 0.0260(11) Uani 1 1 d . . . . .
O6 O 0.2796(5) 0.4516(5) 0.3595(4) 0.0322(13) Uani 1 1 d . . . . .
O2 O 0.9814(6) 0.4876(4) 0.3896(4) 0.0386(15) Uani 1 1 d . . . . .
N5 N 0.3415(5) 0.9227(4) 0.1451(4) 0.0197(12) Uani 1 1 d . . . . .
N1 N 1.0270(5) 0.2560(4) 0.5059(4) 0.0166(11) Uani 1 1 d . . . . .
N3 N 0.5985(5) 0.4265(4) 0.1537(5) 0.0224(12) Uani 1 1 d . . . . .
C38 C 0.1761(6) 1.0642(6) 0.1046(5) 0.0209(14) Uani 1 1 d . . . . .
O4 O 0.6775(5) 0.5002(4) 0.4223(4) 0.0299(12) Uani 1 1 d . . . . .
O9 O -0.1219(5) 0.9266(5) 0.1274(4) 0.0348(13) Uani 1 1 d . . . . .
N4 N 0.3556(5) 0.4008(4) 0.1140(4) 0.0172(11) Uani 1 1 d . . . . .
C24 C 0.6020(6) 0.4798(6) 0.3577(6) 0.0250(16) Uani 1 1 d . . . . .
O1 O 1.1104(5) 0.2144(5) 0.2676(4) 0.0346(13) Uani 1 1 d . . . . .
O3 O 0.7176(5) 0.2047(5) 0.2001(4) 0.0304(12) Uani 1 1 d . . . . .
C26 C 0.3538(6) 0.4493(5) 0.3176(5) 0.0241(15) Uani 1 1 d . . . . .
O7 O 0.0787(5) 0.8268(4) -0.0833(4) 0.0282(11) Uani 1 1 d . . . . .
C6 C 0.8414(6) 0.2636(5) 0.5555(5) 0.0182(13) Uani 1 1 d . . . . .
N6 N 0.2137(5) 0.9699(4) 0.2673(4) 0.0207(12) Uani 1 1 d . . . . .
C5 C 0.9716(6) 0.2588(5) 0.5763(5) 0.0186(13) Uani 1 1 d . . . . .
C10 C 0.6740(6) 0.2651(5) 0.4468(5) 0.0209(14) Uani 1 1 d . . . . .
H10 H 0.6394 0.2592 0.3871 0.025 Uiso 1 1 calc R . . . .
C39 C -0.0238(6) 0.9221(6) 0.1224(5) 0.0217(14) Uani 1 1 d . . . . .
C1 C 1.1473(6) 0.2538(6) 0.5196(5) 0.0246(15) Uani 1 1 d . . . . .
H1 H 1.1858 0.2529 0.4718 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7909(6) 0.2179(5) 0.2648(6) 0.0242(15) Uani 1 1 d . . . . .
C27 C 0.3998(6) 0.9012(5) 0.0780(5) 0.0216(14) Uani 1 1 d . . . . .
H27 H 0.3546 0.8803 0.0189 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6050(6) 0.2819(5) 0.5106(5) 0.0230(15) Uani 1 1 d . . . . .
C7 C 0.7719(6) 0.2762(5) 0.6216(5) 0.0189(13) Uani 1 1 d . . . . .
H7 H 0.8067 0.2782 0.6804 0.023 Uiso 1 1 calc R . . . .
C11 C 1.0342(6) 0.2235(6) 0.3063(5) 0.0205(13) Uani 1 1 d . . . . .
C31 C 0.4069(6) 0.9524(5) 0.2315(5) 0.0195(14) Uani 1 1 d . . . . .
C17 C 0.6129(7) 0.3717(5) 0.0022(5) 0.0231(14) Uani 1 1 d . . . . .
H17 H 0.5736 0.3470 -0.0584 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2321(6) 0.3936(5) 0.0991(5) 0.0219(14) Uani 1 1 d . . . . .
H23 H 0.1964 0.4089 0.1479 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7396(6) 0.3872(5) 0.0285(5) 0.0217(14) Uani 1 1 d . . . . .
H16 H 0.7867 0.3725 -0.0134 0.026 Uiso 1 1 calc R . . . .
C37 C 0.1010(6) 0.8608(6) -0.0076(6) 0.0235(16) Uani 1 1 d . . . . .
C15 C 0.7944(6) 0.4253(5) 0.1192(6) 0.0230(15) Uani 1 1 d . . . . .
C2 C 1.2156(6) 0.2529(6) 0.6006(5) 0.0218(14) Uani 1 1 d . . . . .
H2 H 1.2983 0.2509 0.6072 0.026 Uiso 1 1 calc R . . . .
C3 C 1.1582(7) 0.2550(6) 0.6727(5) 0.0255(15) Uani 1 1 d . . . . .
H3 H 1.2018 0.2539 0.7284 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7216(6) 0.4440(5) 0.1812(5) 0.0222(14) Uani 1 1 d . . . . .
H14 H 0.7588 0.4688 0.2422 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5433(6) 0.3931(5) 0.0661(5) 0.0183(13) Uani 1 1 d . . . . .
C36 C 0.1412(6) 0.9877(6) 0.3254(5) 0.0233(14) Uani 1 1 d . . . . .
H36 H 0.0586 0.9844 0.3026 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6529(6) 0.2856(6) 0.5992(5) 0.0223(14) Uani 1 1 d . . . . .
H8 H 0.6057 0.2941 0.6420 0.027 Uiso 1 1 calc R . . . .
C28 C 0.5282(6) 0.9099(5) 0.0963(6) 0.0253(16) Uani 1 1 d . . . . .
C22 C 0.1582(6) 0.3645(5) 0.0140(5) 0.0228(14) Uani 1 1 d . . . . .
H22 H 0.0737 0.3599 0.0052 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3347(6) 0.9760(5) 0.2999(5) 0.0224(14) Uani 1 1 d . . . . .
C19 C 0.4076(6) 0.3808(5) 0.0439(5) 0.0182(13) Uani 1 1 d . . . . .
C30 C 0.5346(6) 0.9594(6) 0.2519(6) 0.0268(16) Uani 1 1 d . . . . .
H30 H 0.5787 0.9779 0.3112 0.032 Uiso 1 1 calc R . . . .
C4 C 1.0349(6) 0.2589(6) 0.6597(5) 0.0231(14) Uani 1 1 d . . . . .
H4 H 0.9952 0.2614 0.7071 0.028 Uiso 1 1 calc R . . . .
C35 C 0.1829(7) 1.0106(6) 0.4169(5) 0.0242(15) Uani 1 1 d . . . . .
H35 H 0.1286 1.0205 0.4544 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5939(6) 0.9385(6) 0.1822(6) 0.0284(17) Uani 1 1 d . . . . .
H29 H 0.6788 0.9441 0.1946 0.034 Uiso 1 1 calc R . . . .
C34 C 0.3076(7) 1.0187(6) 0.4532(6) 0.0336(19) Uani 1 1 d . . . . .
H34 H 0.3390 1.0347 0.5148 0.040 Uiso 1 1 calc R . . . .
C33 C 0.3836(7) 1.0014(6) 0.3914(6) 0.0276(16) Uani 1 1 d . . . . .
H33 H 0.4674 1.0072 0.4124 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2115(6) 0.3422(6) -0.0578(6) 0.0251(15) Uani 1 1 d . . . . .
H21 H 0.1629 0.3211 -0.1160 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3375(7) 0.3513(5) -0.0432(5) 0.0243(15) Uani 1 1 d . . . . .
H20 H 0.3749 0.3377 -0.0914 0.029 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'
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'
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'
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
C25 Re2 Cl3 174.9(2) . . ?
C25 Re2 N3 91.7(3) . . ?
C25 Re2 N4 92.4(3) . . ?
C25 Re2 C24 89.1(3) . . ?
C25 Re2 C26 88.2(3) . . ?
N3 Re2 Cl3 84.30(15) . . ?
N4 Re2 Cl3 83.46(15) . . ?
N4 Re2 N3 74.4(2) . . ?
C24 Re2 Cl3 94.7(2) . . ?
C24 Re2 N3 98.2(3) . . ?
C24 Re2 N4 172.5(3) . . ?
C26 Re2 Cl3 95.4(2) . . ?
C26 Re2 N3 173.2(3) . . ?
C26 Re2 N4 98.8(3) . . ?
C26 Re2 C24 88.6(3) . . ?
N5 Re3 Cl5 83.42(15) . . ?
N5 Re3 N6 74.8(2) . . ?
C38 Re3 Cl5 176.15(19) . . ?
C38 Re3 N5 92.8(2) . . ?
C38 Re3 N6 96.0(3) . . ?
C38 Re3 C39 88.3(3) . . ?
C38 Re3 C37 88.4(3) . . ?
N6 Re3 Cl5 82.54(15) . . ?
C39 Re3 Cl5 95.4(2) . . ?
C39 Re3 N5 170.6(3) . . ?
C39 Re3 N6 95.8(3) . . ?
C39 Re3 C37 90.4(3) . . ?
C37 Re3 Cl5 92.7(2) . . ?
C37 Re3 N5 98.9(2) . . ?
C37 Re3 N6 172.4(2) . . ?
N2 Re1 Cl1 84.46(14) . . ?
C12 Re1 Cl1 176.7(2) . . ?
C12 Re1 N2 93.0(3) . . ?
C12 Re1 N1 94.1(3) . . ?
C12 Re1 C13 89.8(3) . . ?
C12 Re1 C11 88.9(3) . . ?
N1 Re1 Cl1 83.27(15) . . ?
N1 Re1 N2 74.2(2) . . ?
C13 Re1 Cl1 92.6(2) . . ?
C13 Re1 N2 99.7(3) . . ?
C13 Re1 N1 172.9(2) . . ?
C11 Re1 Cl1 93.3(2) . . ?
C11 Re1 N2 171.3(3) . . ?
C11 Re1 N1 97.2(3) . . ?
C11 Re1 C13 88.8(3) . . ?
C6 N2 Re1 116.4(4) . . ?
C6 N2 C10 121.0(6) . . ?
C10 N2 Re1 122.6(5) . . ?
O5 C25 Re2 178.8(7) . . ?
O2 C12 Re1 178.8(7) . . ?
C27 N5 Re3 122.8(5) . . ?
C27 N5 C31 119.7(6) . . ?
C31 N5 Re3 117.4(4) . . ?
C5 N1 Re1 117.5(4) . . ?
C1 N1 Re1 124.1(5) . . ?
C1 N1 C5 118.1(6) . . ?
C14 N3 Re2 122.4(5) . . ?
C14 N3 C18 120.7(6) . . ?
C18 N3 Re2 116.8(4) . . ?
O8 C38 Re3 178.6(7) . . ?
C23 N4 Re2 123.8(5) . . ?
C19 N4 Re2 117.1(4) . . ?
C19 N4 C23 119.1(6) . . ?
O4 C24 Re2 178.0(6) . . ?
O6 C26 Re2 178.4(6) . . ?
N2 C6 C5 117.3(6) . . ?
N2 C6 C7 120.3(6) . . ?
C7 C6 C5 122.4(6) . . ?
C36 N6 Re3 124.0(5) . . ?
C36 N6 C32 118.9(7) . . ?
C32 N6 Re3 117.0(5) . . ?
N1 C5 C6 114.3(6) . . ?
N1 C5 C4 121.7(6) . . ?
C4 C5 C6 124.0(6) . . ?
N2 C10 H10 119.9 . . ?
N2 C10 C9 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
O9 C39 Re3 176.4(7) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
O3 C13 Re1 178.5(7) . . ?
N5 C27 H27 119.6 . . ?
N5 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C10 C9 Cl0 118.7(6) . . ?
C10 C9 C8 120.7(6) . . ?
C8 C9 Cl0 120.6(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
O1 C11 Re1 177.9(7) . . ?
N5 C31 C32 115.4(6) . . ?
N5 C31 C30 120.8(7) . . ?
C30 C31 C32 123.8(7) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
N4 C23 H23 119.0 . . ?
N4 C23 C22 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.0(7) . . ?
C15 C16 H16 121.0 . . ?
O7 C37 Re3 177.7(6) . . ?
C16 C15 Cl2 121.6(5) . . ?
C16 C15 C14 120.1(6) . . ?
C14 C15 Cl2 118.3(6) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
N3 C14 C15 120.5(7) . . ?
N3 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N3 C18 C17 120.4(6) . . ?
N3 C18 C19 115.7(6) . . ?
C17 C18 C19 124.0(6) . . ?
N6 C36 H36 118.3 . . ?
N6 C36 C35 123.3(7) . . ?
C35 C36 H36 118.3 . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.9(6) . . ?
C7 C8 H8 121.1 . . ?
C27 C28 Cl4 117.2(6) . . ?
C29 C28 Cl4 123.0(5) . . ?
C29 C28 C27 119.8(7) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22 120.6 . . ?
N6 C32 C31 115.3(7) . . ?
N6 C32 C33 120.9(7) . . ?
C33 C32 C31 123.8(6) . . ?
N4 C19 C18 115.7(6) . . ?
N4 C19 C20 121.3(6) . . ?
C20 C19 C18 123.0(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.0(7) . . ?
C29 C30 H30 120.5 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.5(7) . . ?
C34 C35 H35 120.2 . . ?
C28 C29 C30 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C35 C34 H34 121.7 . . ?
C35 C34 C33 116.6(8) . . ?
C33 C34 H34 121.7 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?
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
Re2 Cl3 2.4946(16) . ?
Re2 C25 1.913(7) . ?
Re2 N3 2.185(6) . ?
Re2 N4 2.183(6) . ?
Re2 C24 1.930(8) . ?
Re2 C26 1.926(8) . ?
Re3 Cl5 2.4942(16) . ?
Re3 N5 2.168(5) . ?
Re3 C38 1.918(7) . ?
Re3 N6 2.182(6) . ?
Re3 C39 1.933(6) . ?
Re3 C37 1.942(9) . ?
Re1 Cl1 2.4946(16) . ?
Re1 N2 2.198(5) . ?
Re1 C12 1.923(7) . ?
Re1 N1 2.178(6) . ?
Re1 C13 1.930(8) . ?
Re1 C11 1.927(7) . ?
Cl2 C15 1.727(7) . ?
Cl0 C9 1.738(7) . ?
Cl4 C28 1.717(8) . ?
N2 C6 1.331(10) . ?
N2 C10 1.341(8) . ?
C25 O5 1.147(9) . ?
C12 O2 1.134(9) . ?
O8 C38 1.146(8) . ?
O6 C26 1.154(9) . ?
N5 C27 1.347(9) . ?
N5 C31 1.356(9) . ?
N1 C5 1.357(9) . ?
N1 C1 1.348(8) . ?
N3 C14 1.339(8) . ?
N3 C18 1.341(10) . ?
O4 C24 1.148(9) . ?
O9 C39 1.139(8) . ?
N4 C23 1.356(8) . ?
N4 C19 1.337(9) . ?
O1 C11 1.149(9) . ?
O3 C13 1.150(10) . ?
O7 C37 1.137(10) . ?
C6 C5 1.471(9) . ?
C6 C7 1.409(9) . ?
N6 C36 1.344(9) . ?
N6 C32 1.354(9) . ?
C5 C4 1.377(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(9) . ?
C9 C8 1.387(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(9) . ?
C31 C32 1.478(10) . ?
C31 C30 1.403(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(10) . ?
C17 C18 1.395(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(11) . ?
C15 C14 1.395(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C14 H14 0.9300 . ?
C18 C19 1.481(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.376(11) . ?
C8 H8 0.9300 . ?
C28 C29 1.352(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(11) . ?
C32 C33 1.385(11) . ?
C19 C20 1.384(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(11) . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.400(10) . ?
C29 H29 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.417(12) . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.380(10) . ?
C20 H20 0.9300 . ?
