#------------------------------------------------------------------------------
#$Date: 2019-11-26 12:47:13 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133654.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_4133654
loop_
_publ_author_name
'Lohrey, Trevor D.'
'Maron, Laurent'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 Heterotetrametallic Re-Zn-Zn-Re Complex Generated by an Anionic
 Rhenium(I) β-Diketiminate.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              800
_journal_page_last               804
_journal_paper_doi               10.1021/jacs.8b12494
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C70 H92 F6 N4 O6 Re2 S2 Zn2, C4 H10 O'
_chemical_formula_sum            'C74 H102 F6 N4 O7 Re2 S2 Zn2'
_chemical_formula_weight         1840.85
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.3170(10)
_cell_angle_beta                 109.6570(10)
_cell_angle_gamma                94.5200(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9790(3)
_cell_length_b                   12.3925(3)
_cell_length_c                   13.8937(3)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.31
_cell_volume                     1910.09(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.578
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+0.9796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             7833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b12494_si_006.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133654
_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   0.524
_shelx_estimated_absorpt_t_max   0.652
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
C1 C 0.9968(2) 0.5891(2) 0.1515(2) 0.0318(7) Uani 1 1 d . . . . .
H1 H 0.9566 0.6367 0.1068 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0807(2) 0.5236(2) 0.1340(2) 0.0283(6) Uani 1 1 d . . . . .
H2 H 1.1057 0.5172 0.0757 0.034 Uiso 1 1 calc R U . . .
C3 C 1.1201(2) 0.46992(19) 0.2193(2) 0.0267(6) Uani 1 1 d . . . . .
H3 H 1.1787 0.4210 0.2299 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0586(2) 0.5000(2) 0.2878(2) 0.0301(6) Uani 1 1 d . . . . .
H4 H 1.0684 0.4744 0.3514 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9808(2) 0.5739(2) 0.2452(2) 0.0323(7) Uani 1 1 d . . . . .
H5 H 0.9277 0.6072 0.2737 0.039 Uiso 1 1 calc R U . . .
C6 C 1.6141(2) 0.77816(19) 0.64607(19) 0.0221(5) Uani 1 1 d . . . . .
C7 C 1.2856(2) 0.70454(18) 0.13087(17) 0.0164(5) Uani 1 1 d . . . . .
C8 C 1.1993(2) 0.73493(18) 0.04446(18) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.9913(2) 0.7926(2) -0.0304(2) 0.0354(7) Uani 1 1 d . . . . .
H9A H 0.9996 0.8129 -0.0937 0.053 Uiso 1 1 calc R U . . .
H9B H 0.9351 0.8360 -0.0107 0.053 Uiso 1 1 calc R U . . .
H9C H 0.9611 0.7144 -0.0426 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1136(2) 0.8153(2) 0.0573(2) 0.0257(6) Uani 1 1 d . . . . .
H10 H 1.0995 0.8070 0.1231 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1666(3) 0.9343(2) 0.0683(3) 0.0454(8) Uani 1 1 d . . . . .
H11A H 1.2415 0.9507 0.1277 0.068 Uiso 1 1 calc R U . . .
H11B H 1.1099 0.9833 0.0789 0.068 Uiso 1 1 calc R U . . .
H11C H 1.1822 0.9454 0.0051 0.068 Uiso 1 1 calc R U . . .
C12 C 1.1942(2) 0.6889(2) -0.05346(19) 0.0244(6) Uani 1 1 d . . . . .
H12 H 1.1361 0.7077 -0.1125 0.029 Uiso 1 1 calc R U . . .
C13 C 1.2712(2) 0.6165(2) -0.06746(19) 0.0283(6) Uani 1 1 d . . . . .
H13 H 1.2652 0.5852 -0.1353 0.034 Uiso 1 1 calc R U . . .
C14 C 1.3569(2) 0.5900(2) 0.01771(18) 0.0238(6) Uani 1 1 d . . . . .
H14 H 1.4102 0.5406 0.0076 0.029 Uiso 1 1 calc R U . . .
C15 C 1.3675(2) 0.63378(19) 0.11832(18) 0.0184(5) Uani 1 1 d . . . . .
C16 C 1.5900(2) 0.6349(2) 0.2065(2) 0.0261(6) Uani 1 1 d . . . . .
H16A H 1.5996 0.5899 0.1471 0.039 Uiso 1 1 calc R U . . .
H16B H 1.6503 0.6224 0.2707 0.039 Uiso 1 1 calc R U . . .
H16C H 1.6002 0.7126 0.2000 0.039 Uiso 1 1 calc R U . . .
C17 C 1.4647(2) 0.60326(19) 0.20899(18) 0.0197(5) Uani 1 1 d . . . . .
H17 H 1.4603 0.6445 0.2740 0.024 Uiso 1 1 calc R U . . .
C18 C 1.4458(2) 0.4806(2) 0.2131(2) 0.0300(6) Uani 1 1 d . . . . .
H18A H 1.3642 0.4599 0.2107 0.045 Uiso 1 1 calc R U . . .
H18B H 1.5030 0.4649 0.2775 0.045 Uiso 1 1 calc R U . . .
H18C H 1.4582 0.4385 0.1537 0.045 Uiso 1 1 calc R U . . .
C19 C 1.4538(2) 0.88390(19) 0.24777(19) 0.0230(6) Uani 1 1 d . . . . .
H19A H 1.5267 0.8501 0.2760 0.035 Uiso 1 1 calc R U . . .
H19B H 1.4712 0.9635 0.2707 0.035 Uiso 1 1 calc R U . . .
H19C H 1.4251 0.8681 0.1719 0.035 Uiso 1 1 calc R U . . .
C20 C 1.3589(2) 0.83769(18) 0.28585(18) 0.0160(5) Uani 1 1 d . . . . .
C21 C 1.3516(2) 0.89413(18) 0.37579(17) 0.0160(5) Uani 1 1 d . . . . .
H21 H 1.4120 0.9545 0.4101 0.019 Uiso 1 1 calc R U . . .
C22 C 1.2678(2) 0.87422(18) 0.42241(17) 0.0154(5) Uani 1 1 d . . . . .
C23 C 1.2711(2) 0.95814(19) 0.51276(18) 0.0209(5) Uani 1 1 d . . . . .
H23A H 1.1893 0.9699 0.5070 0.031 Uiso 1 1 calc R U . . .
H23B H 1.3159 1.0275 0.5121 0.031 Uiso 1 1 calc R U . . .
H23C H 1.3101 0.9314 0.5778 0.031 Uiso 1 1 calc R U . . .
C24 C 1.0915(2) 0.77980(18) 0.43260(18) 0.0173(5) Uani 1 1 d . . . . .
C25 C 0.9828(2) 0.81758(19) 0.37963(19) 0.0211(5) Uani 1 1 d . . . . .
C26 C 0.8433(3) 0.8381(3) 0.2004(2) 0.0462(8) Uani 1 1 d . . . . .
H26A H 0.7834 0.8725 0.2229 0.069 Uiso 1 1 calc R U . . .
H26B H 0.8237 0.7581 0.1886 0.069 Uiso 1 1 calc R U . . .
H26C H 0.8438 0.8621 0.1360 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9668(2) 0.8718(2) 0.2843(2) 0.0273(6) Uani 1 1 d . . . . .
H27 H 1.0273 0.8476 0.2540 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9903(3) 0.9959(2) 0.3119(3) 0.0483(9) Uani 1 1 d . . . . .
H28A H 0.9791 1.0278 0.2488 0.073 Uiso 1 1 calc R U . . .
H28B H 1.0725 1.0181 0.3600 0.073 Uiso 1 1 calc R U . . .
H28C H 0.9344 1.0220 0.3447 0.073 Uiso 1 1 calc R U . . .
C29 C 0.8900(2) 0.8047(2) 0.4174(2) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.8159 0.8288 0.3823 0.032 Uiso 1 1 calc R U . . .
C30 C 0.9026(2) 0.7579(2) 0.5047(2) 0.0307(6) Uani 1 1 d . . . . .
H30 H 0.8369 0.7482 0.5279 0.037 Uiso 1 1 calc R U . . .
C31 C 1.0105(2) 0.7252(2) 0.5582(2) 0.0265(6) Uani 1 1 d . . . . .
H31 H 1.0192 0.6950 0.6195 0.032 Uiso 1 1 calc R U . . .
C32 C 1.1070(2) 0.73569(19) 0.52412(19) 0.0206(5) Uani 1 1 d . . . . .
C33 C 1.2740(3) 0.7621(2) 0.6987(2) 0.0346(7) Uani 1 1 d . . . . .
H33A H 1.2806 0.8412 0.6973 0.052 Uiso 1 1 calc R U . . .
H33B H 1.3531 0.7420 0.7346 0.052 Uiso 1 1 calc R U . . .
H33C H 1.2199 0.7433 0.7352 0.052 Uiso 1 1 calc R U . . .
C34 C 1.2245(2) 0.6995(2) 0.58767(18) 0.0228(5) Uani 1 1 d . . . . .
H34 H 1.2843 0.7152 0.5538 0.027 Uiso 1 1 calc R U . . .
C35 C 1.2103(2) 0.5760(2) 0.5900(2) 0.0303(6) Uani 1 1 d . . . . .
H35A H 1.1569 0.5594 0.6278 0.045 Uiso 1 1 calc R U . . .
H35B H 1.2886 0.5537 0.6248 0.045 Uiso 1 1 calc R U . . .
H35C H 1.1762 0.5358 0.5190 0.045 Uiso 1 1 calc R U . . .
N1 N 1.28493(16) 0.74454(14) 0.23387(14) 0.0140(4) Uani 1 1 d . . . . .
N2 N 1.18513(16) 0.78359(14) 0.38803(14) 0.0140(4) Uani 1 1 d . . . . .
O1 O 1.46622(13) 0.61217(12) 0.52740(12) 0.0185(4) Uani 1 1 d . . . . .
O2 O 1.67757(14) 0.59548(12) 0.58554(13) 0.0211(4) Uani 1 1 d . . . . .
O3 O 1.59608(14) 0.71145(14) 0.45610(13) 0.0237(4) Uani 1 1 d . . . . .
F1 F 1.61750(16) 0.74397(12) 0.73305(11) 0.0409(4) Uani 1 1 d . . . . .
F2 F 1.71750(13) 0.83798(11) 0.66271(12) 0.0326(4) Uani 1 1 d . . . . .
F3 F 1.52774(13) 0.84150(11) 0.62096(12) 0.0345(4) Uani 1 1 d . . . . .
S1 S 1.58600(5) 0.66335(4) 0.54091(4) 0.01560(12) Uani 1 1 d . . . . .
Zn1 Zn 1.31788(2) 0.56900(2) 0.39775(2) 0.01610(6) Uani 1 1 d . . . . .
Re1 Re 1.16630(2) 0.65470(2) 0.27656(2) 0.01325(3) Uani 1 1 d . . . . .
O4 O 1.5000 1.0000 0.0000 0.154(3) Uani 1 2 d S . P . .
C36 C 1.4383(5) 1.1789(4) 0.0320(4) 0.1061(19) Uani 1 1 d . . . . .
H36A H 1.4368 1.1694 0.1006 0.159 Uiso 0.5 1 d R U P A 2
H36B H 1.3692 1.2141 -0.0041 0.159 Uiso 0.5 1 d R U P A 2
H36C H 1.5122 1.2250 0.0399 0.159 Uiso 0.5 1 d R U P A 2
H36D H 1.4875 1.2429 0.0812 0.159 Uiso 0.5 1 d R U P B 1
H36E H 1.3569 1.1741 0.0335 0.159 Uiso 0.5 1 d R U P B 1
H36F H 1.4362 1.1864 -0.0379 0.159 Uiso 0.5 1 d R U P B 1
C37 C 1.4809(18) 1.0952(10) 0.0561(8) 0.197(10) Uani 0.5 1 d . . P C 1
H37A H 1.4248 1.0651 0.0876 0.236 Uiso 0.5 1 d R U P C 1
H37B H 1.5567 1.1206 0.1148 0.236 Uiso 0.5 1 d R U P C 1
C38 C 1.4356(11) 1.0782(11) -0.0242(9) 0.107(4) Uani 0.5 1 d . . P C 2
H38A H 1.4564 1.1005 -0.0826 0.128 Uiso 0.5 1 d R U P C 2
H38B H 1.3506 1.0456 -0.0550 0.128 Uiso 0.5 1 d R U P C 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C2 C1 C5 110.1(2) . .
C2 C1 Re1 74.79(15) . .
C5 C1 Re1 73.25(15) . .
C2 C1 H1 125.0 . .
C5 C1 H1 125.0 . .
Re1 C1 H1 118.7 . .
C3 C2 C1 106.3(2) . .
C3 C2 Re1 72.69(14) . .
C1 C2 Re1 68.63(14) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
Re1 C2 H2 123.5 . .
C2 C3 C4 109.1(2) . .
C2 C3 Re1 71.69(14) . .
C4 C3 Re1 71.61(14) . .
C2 C3 H3 125.4 . .
C4 C3 H3 125.4 . .
Re1 C3 H3 122.9 . .
C5 C4 C3 108.0(2) . .
C5 C4 Re1 70.49(15) . .
C3 C4 Re1 72.18(14) . .
C5 C4 H4 126.0 . .
C3 C4 H4 126.0 . .
Re1 C4 H4 123.0 . .
C4 C5 C1 106.5(2) . .
C4 C5 Re1 73.44(15) . .
C1 C5 Re1 69.64(14) . .
C4 C5 H5 126.8 . .
C1 C5 H5 126.8 . .
Re1 C5 H5 121.9 . .
F1 C6 F2 108.4(2) . .
F1 C6 F3 108.2(2) . .
F2 C6 F3 108.58(19) . .
F1 C6 S1 111.57(16) . .
F2 C6 S1 110.18(17) . .
F3 C6 S1 109.76(16) . .
C15 C7 C8 121.1(2) . .
C15 C7 N1 120.3(2) . .
C8 C7 N1 118.5(2) . .
C12 C8 C7 117.9(2) . .
C12 C8 C10 120.5(2) . .
C7 C8 C10 121.6(2) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 C11 112.1(2) . .
C8 C10 C9 113.4(2) . .
C11 C10 C9 109.3(2) . .
C8 C10 H10 107.2 . .
C11 C10 H10 107.2 . .
C9 C10 H10 107.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C8 121.8(2) . .
C13 C12 H12 119.1 . .
C8 C12 H12 119.1 . .
C12 C13 C14 119.5(2) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 121.7(2) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C7 117.8(2) . .
C14 C15 C17 119.4(2) . .
C7 C15 C17 122.7(2) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 C18 111.1(2) . .
C15 C17 C16 112.2(2) . .
C18 C17 C16 109.7(2) . .
C15 C17 H17 107.9 . .
C18 C17 H17 107.9 . .
C16 C17 H17 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 C21 121.9(2) . .
N1 C20 C19 120.9(2) . .
C21 C20 C19 117.2(2) . .
C20 C21 C22 128.6(2) . .
C20 C21 H21 115.7 . .
C22 C21 H21 115.7 . .
N2 C22 C21 121.6(2) . .
N2 C22 C23 120.9(2) . .
C21 C22 C23 117.5(2) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C32 C24 C25 120.9(2) . .
C32 C24 N2 120.8(2) . .
C25 C24 N2 118.2(2) . .
C29 C25 C24 118.0(2) . .
C29 C25 C27 120.3(2) . .
C24 C25 C27 121.7(2) . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C25 111.8(2) . .
C28 C27 C26 109.3(2) . .
C25 C27 C26 113.1(2) . .
C28 C27 H27 107.5 . .
C25 C27 H27 107.5 . .
C26 C27 H27 107.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C25 121.7(2) . .
C30 C29 H29 119.2 . .
C25 C29 H29 119.2 . .
C29 C30 C31 119.9(2) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 121.1(3) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C31 C32 C24 118.3(2) . .
C31 C32 C34 118.6(2) . .
C24 C32 C34 123.1(2) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 C33 112.1(2) . .
C32 C34 C35 111.3(2) . .
C33 C34 C35 109.4(2) . .
C32 C34 H34 108.0 . .
C33 C34 H34 108.0 . .
C35 C34 H34 108.0 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C20 N1 C7 116.64(18) . .
C20 N1 Re1 128.98(15) . .
C7 N1 Re1 114.32(13) . .
C22 N2 C24 116.41(18) . .
C22 N2 Re1 129.48(15) . .
C24 N2 Re1 114.01(13) . .
S1 O1 Zn1 130.60(10) . .
S1 O2 Zn1 136.18(10) . 2_866
O3 S1 O2 116.01(10) . .
O3 S1 O1 115.59(10) . .
O2 S1 O1 112.03(9) . .
O3 S1 C6 105.31(11) . .
O2 S1 C6 102.79(10) . .
O1 S1 C6 103.03(10) . .
O1 Zn1 O2 90.16(6) . 2_866
O1 Zn1 Re1 139.64(4) . .
O2 Zn1 Re1 129.65(4) 2_866 .
N2 Re1 N1 87.37(7) . .
N2 Re1 C1 123.97(9) . .
N1 Re1 C1 115.06(9) . .
N2 Re1 C5 102.79(8) . .
N1 Re1 C5 150.77(10) . .
C1 Re1 C5 37.12(10) . .
N2 Re1 C2 160.55(9) . .
N1 Re1 C2 101.52(8) . .
C1 Re1 C2 36.58(10) . .
C5 Re1 C2 61.50(10) . .
N2 Re1 C4 114.51(9) . .
N1 Re1 C4 156.64(9) . .
C1 Re1 C4 60.46(10) . .
C5 Re1 C4 36.07(10) . .
C2 Re1 C4 60.47(9) . .
N2 Re1 C3 148.64(9) . .
N1 Re1 C3 120.54(9) . .
C1 Re1 C3 59.93(9) . .
C5 Re1 C3 60.48(9) . .
C2 Re1 C3 35.62(9) . .
C4 Re1 C3 36.21(10) . .
N2 Re1 Zn1 91.11(5) . .
N1 Re1 Zn1 94.67(5) . .
C1 Re1 Zn1 132.99(7) . .
C5 Re1 Zn1 112.20(8) . .
C2 Re1 Zn1 105.18(7) . .
C4 Re1 Zn1 77.64(7) . .
C3 Re1 Zn1 73.86(6) . .
C38 O4 C38 180.0 . 2_875
C37 O4 C37 180.0(16) 2_875 .
C38 C36 H36A 109.6 . .
C38 C36 H36B 110.2 . .
H36A C36 H36B 109.5 . .
C38 C36 H36C 108.6 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C37 C36 H36D 109.6 . .
C37 C36 H36E 109.2 . .
H36D C36 H36E 109.5 . .
C37 C36 H36F 109.6 . .
H36D C36 H36F 109.5 . .
H36E C36 H36F 109.5 . .
C36 C37 O4 134.1(9) . .
C36 C37 H37A 100.7 . .
O4 C37 H37A 102.1 . .
C36 C37 H37B 105.4 . .
O4 C37 H37B 106.3 . .
H37A C37 H37B 105.2 . .
O4 C38 C36 130.6(10) . .
O4 C38 H38A 102.4 . .
C36 C38 H38A 101.0 . .
O4 C38 H38B 108.3 . .
C36 C38 H38B 106.6 . .
H38A C38 H38B 105.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.404(4) .
C1 C5 1.412(4) .
C1 Re1 2.193(2) .
C1 H1 0.9500 .
C2 C3 1.394(4) .
C2 Re1 2.273(2) .
C2 H2 0.9500 .
C3 C4 1.418(4) .
C3 Re1 2.285(2) .
C3 H3 0.9500 .
C4 C5 1.399(4) .
C4 Re1 2.278(2) .
C4 H4 0.9500 .
C5 Re1 2.240(2) .
C5 H5 0.9500 .
C6 F1 1.320(3) .
C6 F2 1.326(3) .
C6 F3 1.327(3) .
C6 S1 1.827(2) .
C7 C15 1.404(3) .
C7 C8 1.412(3) .
C7 N1 1.456(3) .
C8 C12 1.386(3) .
C8 C10 1.522(3) .
C9 C10 1.535(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.527(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.377(4) .
C12 H12 0.9500 .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.393(3) .
C14 H14 0.9500 .
C15 C17 1.514(3) .
C16 C17 1.534(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.530(3) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.510(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N1 1.354(3) .
C20 C21 1.385(3) .
C21 C22 1.388(3) .
C21 H21 0.9500 .
C22 N2 1.356(3) .
C22 C23 1.512(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C32 1.409(3) .
C24 C25 1.412(3) .
C24 N2 1.453(3) .
C25 C29 1.387(4) .
C25 C27 1.522(4) .
C26 C27 1.530(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.517(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.378(4) .
C29 H29 0.9500 .
C30 C31 1.380(4) .
C30 H30 0.9500 .
C31 C32 1.392(3) .
C31 H31 0.9500 .
C32 C34 1.526(3) .
C33 C34 1.529(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.533(3) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N1 Re1 2.0240(18) .
N2 Re1 2.0196(17) .
O1 S1 1.4633(16) .
O1 Zn1 2.0347(15) .
O2 S1 1.4546(16) .
O2 Zn1 2.0835(15) 2_866
O3 S1 1.4218(17) .
Zn1 O2 2.0835(15) 2_866
Zn1 Re1 2.4418(3) .
O4 C38 1.293(12) .
O4 C38 1.293(12) 2_875
O4 C37 1.407(13) 2_875
O4 C37 1.408(13) .
C36 C37 1.227(14) .
C36 C38 1.377(13) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 H36D 0.9800 .
C36 H36E 0.9800 .
C36 H36F 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
