#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:05:16 +0300 (Sat, 06 May 2017) $
#$Revision: 196422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042453.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_7042453
loop_
_publ_author_name
'Lunsford, Allen M.'
'Goldstein, Kristina F.'
'Cohan, Matthew A.'
'Denny, Jason A.'
'Bhuvanesh, Nattamai'
'Ding, Shengda'
'Hall, Michael B.'
'Darensbourg, Marcetta Y.'
_publ_section_title
;
 Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese
 and rhenium in (L-L)M'(CO)3Cl complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5175
_journal_page_last               5182
_journal_paper_doi               10.1039/c7dt00600d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'1.03(C11.7 H17.55 Cl0.97 N1.95 Ni0.97 O2.92 Re0.97 S1.95)'
_chemical_formula_sum            'C12 H18 Cl N2 Ni O3 Re S2'
_chemical_formula_weight         582.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-08-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2999(4)
_cell_length_b                   12.3134(4)
_cell_length_c                   10.9388(6)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.767
_cell_measurement_theta_min      5.409
_cell_volume                     1656.72(12)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32269
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.754
_diffrn_reflns_theta_min         5.409
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.433
_exptl_absorpt_correction_T_max  0.4613
_exptl_absorpt_correction_T_min  0.2122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.4600.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+9.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1263
_reflns_number_total             1328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00600d3.cif
_cod_data_source_block           nireb
_cod_depositor_comments
'Adding full bibliography for 7042451--7042457.cif.'
_cod_database_code               7042453
_shelxl_version_number           2013-4
_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   0.829
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 Re1A-O1A
 3.06 with sigma of 0.04
 C5A_$2-C5A \\sim C5_$2-C5
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Re1A)
Uanis(S1) = Uanis(S1A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Ni1) = Uanis(Ni1A)
Uanis(O1) = Uanis(O2) = Uanis(O1A) = Uanis(O2A)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) =
Uanis(C6A) = Uanis(C7A)
Uanis(N1A) = Uanis(N1)
4. Same fragment restrains
{Re1, S1, Cl1, Ni1, O1, O2, N1, C1, C2, C3, C4, C5, C6, C7}
as
{Re1A, S1A, Cl1A, Ni1A, O1A, O2A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A}
5. Others
 Sof(S1A)=Sof(O1A)=Sof(N1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=1-
 FVAR(1)
 Sof(Re1A)=Sof(Cl1A)=Sof(Ni1A)=Sof(O2A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C7A)=
 0.5*(1-FVAR(2))
 Sof(Re1)=Sof(Cl1)=Sof(Ni1)=Sof(O2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=0.5*
 FVAR(2)
 Sof(S1)=Sof(O1)=Sof(N1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1A(H1AA,
 H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.66268(3) 0.2500 0.43820(3) 0.01327(17) Uani 0.9749(9) 2 d DS T P A 1
S1 S 0.73095(11) 0.37665(10) 0.60210(12) 0.0144(3) Uani 0.9749(9) 1 d D . P A 1
Cl1 Cl 0.47815(16) 0.2500 0.53549(18) 0.0217(4) Uani 0.9749(9) 2 d DS T P A 1
Ni1 Ni 0.69250(10) 0.2500 0.73321(11) 0.0125(3) Uani 0.9749(9) 2 d DS T P A 1
O1 O 0.5990(3) 0.0737(4) 0.2538(4) 0.0247(9) Uani 0.9749(9) 1 d D . P A 1
O2 O 0.8890(5) 0.2500 0.3272(5) 0.0247(9) Uani 0.9749(9) 2 d DS T P A 1
N1 N 0.6331(3) 0.3539(3) 0.8468(4) 0.0123(9) Uani 0.9749(9) 1 d D . P A 1
C1 C 0.6236(4) 0.4671(4) 0.6600(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H1A H 0.6331 0.5414 0.6270 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H1B H 0.5511 0.4400 0.6356 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C2 C 0.6345(5) 0.4675(4) 0.7973(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H2A H 0.7034 0.5034 0.8206 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H2B H 0.5738 0.5094 0.8335 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C3 C 0.6947(5) 0.3535(4) 0.9653(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H3A H 0.6718 0.4168 1.0148 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H3B H 0.7733 0.3616 0.9477 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C4 C 0.6773(6) 0.2500 1.0399(8) 0.0165(5) Uani 0.9749(9) 2 d DS T P A 1
H4A H 0.7281 0.2500 1.1101 0.020 Uiso 0.9749(9) 2 calc R U P A 1
H4B H 0.6024 0.2500 1.0729 0.020 Uiso 0.9749(9) 2 calc R U P A 1
C5 C 0.5208(4) 0.3128(4) 0.8639(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
H5A H 0.4738 0.3399 0.7971 0.020 Uiso 0.9749(9) 1 calc R U P A 1
H5B H 0.4912 0.3399 0.9423 0.020 Uiso 0.9749(9) 1 calc R U P A 1
C6 C 0.6194(5) 0.1396(4) 0.3247(5) 0.0165(5) Uani 0.9749(9) 1 d D . P A 1
C7 C 0.8062(7) 0.2500 0.3690(13) 0.0165(5) Uani 0.9749(9) 2 d DS T P A 1
Re1A Re 0.5796(12) 0.2500 0.4400(11) 0.01327(17) Uani 0.0251(9) 2 d DS T P A 2
S1A S 0.626(3) 0.3742(16) 0.6156(16) 0.0144(3) Uani 0.0251(9) 1 d D . P A 2
Cl1A Cl 0.3839(16) 0.2500 0.503(5) 0.0217(4) Uani 0.0251(9) 2 d DS T P A 2
Ni1A Ni 0.562(3) 0.2500 0.737(3) 0.0125(3) Uani 0.0251(9) 2 d DS T P A 2
O1A O 0.570(11) 0.080(12) 0.241(13) 0.0247(9) Uani 0.0251(9) 1 d D . P A 2
O2A O 0.818(9) 0.2500 0.37(3) 0.0247(9) Uani 0.0251(9) 2 d DS T P A 2
N1A N 0.473(4) 0.353(2) 0.824(4) 0.0123(9) Uani 0.0251(9) 1 d D . P A 2
C1A C 0.514(5) 0.470(3) 0.645(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H1AA H 0.5359 0.5444 0.6202 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H1AB H 0.4489 0.4491 0.5980 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C2A C 0.490(5) 0.468(2) 0.780(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H2AA H 0.5509 0.5008 0.8258 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H2AB H 0.4236 0.5108 0.7969 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C3A C 0.495(8) 0.351(5) 0.959(4) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H3AA H 0.4621 0.4163 0.9966 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H3AB H 0.5747 0.3552 0.9721 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C4A C 0.451(16) 0.2500 1.023(6) 0.0165(5) Uani 0.0251(9) 2 d DS T P A 2
H4AA H 0.4741 0.2500 1.1096 0.020 Uiso 0.0251(9) 2 calc R U P A 2
H4AB H 0.3708 0.2500 1.0200 0.020 Uiso 0.0251(9) 2 calc R U P A 2
C5A C 0.362(4) 0.3128(5) 0.796(9) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
H5AA H 0.3386 0.3400 0.7153 0.020 Uiso 0.0251(9) 1 calc R U P A 2
H5AB H 0.3105 0.3400 0.8585 0.020 Uiso 0.0251(9) 1 calc R U P A 2
C6A C 0.553(5) 0.145(8) 0.314(8) 0.0165(5) Uani 0.0251(9) 1 d D . P A 2
C7A C 0.7311(19) 0.2500 0.397(6) 0.0165(5) Uani 0.0251(9) 2 d DS T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
S S 0.3331 0.5567 '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'
Ni Ni -3.0029 0.5091 '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
S1 Re1 S1 76.46(6) 7_565 .
Cl1 Re1 S1 89.98(5) . 7_565
Cl1 Re1 S1 89.98(5) . .
C6 Re1 S1 172.92(16) 7_565 7_565
C6 Re1 S1 172.91(16) . .
C6 Re1 S1 96.58(16) 7_565 .
C6 Re1 S1 96.58(16) . 7_565
C6 Re1 Cl1 91.35(17) 7_565 .
C6 Re1 Cl1 91.35(17) . .
C6 Re1 C6 90.3(3) . 7_565
C6 Re1 C7 90.0(3) . .
C6 Re1 C7 90.0(3) 7_565 .
C7 Re1 S1 88.5(3) . 7_565
C7 Re1 S1 88.5(3) . .
C7 Re1 Cl1 178.1(4) . .
Ni1 S1 Re1 87.30(5) . .
C1 S1 Re1 112.37(18) . .
C1 S1 Ni1 92.93(18) . .
S1 Ni1 S1 91.84(8) . 7_565
N1 Ni1 S1 91.82(13) 7_565 7_565
N1 Ni1 S1 170.19(15) . 7_565
N1 Ni1 S1 170.19(14) 7_565 .
N1 Ni1 S1 91.82(13) . .
N1 Ni1 N1 83.2(3) . 7_565
C2 N1 Ni1 112.4(3) . .
C2 N1 C3 108.0(4) . .
C3 N1 Ni1 111.3(3) . .
C5 N1 Ni1 102.0(3) . .
C5 N1 C2 112.0(4) . .
C5 N1 C3 111.1(4) . .
S1 C1 H1A 110.5 . .
S1 C1 H1B 110.5 . .
H1A C1 H1B 108.6 . .
C2 C1 S1 106.4(4) . .
C2 C1 H1A 110.5 . .
C2 C1 H1B 110.5 . .
N1 C2 C1 110.8(4) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N1 C3 H3A 108.9 . .
N1 C3 H3B 108.9 . .
N1 C3 C4 113.1(5) . .
H3A C3 H3B 107.8 . .
C4 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C3 C4 C3 113.0(7) 7_565 .
C3 C4 H4A 109.0 . .
C3 C4 H4A 109.0 7_565 .
C3 C4 H4B 109.0 . .
C3 C4 H4B 109.0 7_565 .
H4A C4 H4B 107.8 . .
N1 C5 C5 110.0(3) . 7_565
N1 C5 H5A 109.7 . .
N1 C5 H5B 109.7 . .
C5 C5 H5A 109.7 7_565 .
C5 C5 H5B 109.7 7_565 .
H5A C5 H5B 108.2 . .
O1 C6 Re1 176.3(5) . .
O2 C7 Re1 178.9(12) . .
S1A Re1A S1A 74.7(11) 7_565 .
Cl1A Re1A S1A 90.3(10) . .
Cl1A Re1A S1A 90.3(10) . 7_565
C6A Re1A S1A 100(4) 7_565 .
C6A Re1A S1A 100(4) . 7_565
C6A Re1A S1A 174(4) 7_565 7_565
C6A Re1A S1A 174(4) . .
C6A Re1A Cl1A 92.0(13) . .
C6A Re1A Cl1A 92.0(13) 7_565 .
C6A Re1A C6A 85(8) . 7_565
C6A Re1A C7A 89.4(14) . .
C6A Re1A C7A 89.4(14) 7_565 .
C7A Re1A S1A 88.2(13) . 7_565
C7A Re1A S1A 88.2(13) . .
C7A Re1A Cl1A 178.1(19) . .
Ni1A S1A Re1A 87.4(10) . .
C1A S1A Re1A 110.9(17) . .
C1A S1A Ni1A 94.3(13) . .
S1A Ni1A S1A 89.6(15) . 7_565
N1A Ni1A S1A 166(2) . 7_565
N1A Ni1A S1A 92.4(10) 7_565 7_565
N1A Ni1A S1A 166(2) 7_565 .
N1A Ni1A S1A 92.4(10) . .
N1A Ni1A N1A 83(2) 7_565 .
C2A N1A Ni1A 112.6(16) . .
C2A N1A C3A 108(2) . .
C3A N1A Ni1A 112(2) . .
C5A N1A Ni1A 101(2) . .
C5A N1A C2A 112(2) . .
C5A N1A C3A 111(3) . .
S1A C1A H1AA 110.1 . .
S1A C1A H1AB 110.1 . .
H1AA C1A H1AB 108.4 . .
C2A C1A S1A 107.9(19) . .
C2A C1A H1AA 110.1 . .
C2A C1A H1AB 110.1 . .
O1A C2A H2AA 93.5 3_656 .
O1A C2A H2AB 34.5 3_656 .
N1A C2A O1A 143(5) . 3_656
N1A C2A C1A 111(2) . .
N1A C2A H2AA 109.4 . .
N1A C2A H2AB 109.4 . .
C1A C2A O1A 86(6) . 3_656
C1A C2A H2AA 109.4 . .
C1A C2A H2AB 109.4 . .
H2AA C2A H2AB 108.0 . .
N1A C3A H3AA 108.8 . .
N1A C3A H3AB 108.8 . .
N1A C3A C4A 114(3) . .
H3AA C3A H3AB 107.7 . .
C4A C3A H3AA 108.8 . .
C4A C3A H3AB 108.8 . .
C3A C4A C3A 109(8) 7_565 .
C3A C4A H4AA 109.8 . .
C3A C4A H4AA 109.8 7_565 .
C3A C4A H4AB 109.8 . .
C3A C4A H4AB 109.8 7_565 .
H4AA C4A H4AB 108.3 . .
N1A C5A C5A 109.6(11) . 7_565
N1A C5A H5AA 109.7 . .
N1A C5A H5AB 109.7 . .
C5A C5A H5AA 109.7 7_565 .
C5A C5A H5AB 109.7 7_565 .
H5AA C5A H5AB 108.2 . .
O1A C6A Re1A 160(6) . .
O2A C7A Re1A 177(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 S1 2.5202(13) .
Re1 S1 2.5202(13) 7_565
Re1 Cl1 2.507(2) .
Re1 C6 1.917(6) .
Re1 C6 1.917(6) 7_565
Re1 C7 1.921(8) .
S1 Ni1 2.1709(16) .
S1 C1 1.840(5) .
Ni1 S1 2.1710(16) 7_565
Ni1 N1 1.928(4) 7_565
Ni1 N1 1.928(4) .
O1 C6 1.150(7) .
O2 C7 1.116(10) .
N1 C2 1.500(7) .
N1 C3 1.502(7) .
N1 C5 1.483(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.508(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.528(7) .
C4 C3 1.528(7) 7_565
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C5 1.546(10) 7_565
C5 H5A 0.9900 .
C5 H5B 0.9900 .
Re1A S1A 2.520(5) 7_565
Re1A S1A 2.520(5) .
Re1A Cl1A 2.506(6) .
Re1A C6A 1.918(8) .
Re1A C6A 1.918(8) 7_565
Re1A C7A 1.921(10) .
S1A Ni1A 2.171(5) .
S1A C1A 1.839(7) .
Ni1A S1A 2.171(5) 7_565
Ni1A N1A 1.927(7) .
Ni1A N1A 1.927(7) 7_565
O1A C6A 1.151(9) .
O2A C7A 1.116(11) .
N1A C2A 1.500(8) .
N1A C3A 1.502(9) .
N1A C5A 1.483(9) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A C2A 1.507(9) .
C2A O1A 1.58(15) 3_656
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3A C4A 1.528(9) .
C4A C3A 1.528(9) 7_565
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A C5A 1.547(11) 7_565
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Re1 S1 C1 C2 135.5(3) .
S1 C1 C2 N1 -53.6(5) .
Ni1 S1 C1 C2 47.2(4) .
Ni1 N1 C2 C1 30.2(5) .
Ni1 N1 C3 C4 -69.6(5) .
Ni1 N1 C5 C5 37.0(2) 7_565
N1 C3 C4 C3 50.3(8) 7_565
C2 N1 C3 C4 166.5(5) .
C2 N1 C5 C5 157.4(3) 7_565
C3 N1 C2 C1 153.3(4) .
C3 N1 C5 C5 -81.7(4) 7_565
C5 N1 C2 C1 -84.0(5) .
C5 N1 C3 C4 43.3(6) .
Re1A S1A C1A C2A 131(3) .
S1A C1A C2A O1A 162(6) 3_656
S1A C1A C2A N1A -51(4) .
Ni1A S1A C1A C2A 42(3) .
Ni1A N1A C2A O1A 146(12) 3_656
Ni1A N1A C2A C1A 33(5) .
Ni1A N1A C3A C4A -72(7) .
Ni1A N1A C5A C5A 38.1(19) 7_565
N1A C3A C4A C3A 54(11) 7_565
C2A N1A C3A C4A 164(7) .
C2A N1A C5A C5A 158.5(14) 7_565
C3A N1A C2A O1A -90(12) 3_656
C3A N1A C2A C1A 157(4) .
C3A N1A C5A C5A -81(2) 7_565
C5A N1A C2A O1A 33(12) 3_656
C5A N1A C2A C1A -80(5) .
C5A N1A C3A C4A 40(7) .
