#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:12:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248263.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_7248263
loop_
_publ_author_name
'Lappi, Tatiana I.'
'Gaifulin, Yakov M.'
'Sukhikh, Taisiya S.'
'Gaifulina, Viktoria K.'
'Yanshole, Vadim V.'
'Cordier, Stephane'
'Naumov, Nikolay G.'
_publ_section_title
;
 Molecular heterometallic clusters [Re6−xMoxS8L6] (x = 2--3, L =
 py, etpy, tbp): negligible influence of the x value on the crystal
 structures
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1720
_journal_page_last               1729
_journal_paper_doi               10.1039/D3CE01229H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C27 H39 Mo1 N3 Re2 S4), 2.594(C2 H3 N)'
_chemical_formula_sum            'C59.19 H85.79 Mo2 N8.6 Re4 S8'
_chemical_formula_weight         2110.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.3240(10)
_cell_angle_beta                 104.1010(10)
_cell_angle_gamma                100.1840(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3716(4)
_cell_length_b                   15.5898(4)
_cell_length_c                   18.3061(5)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.42
_cell_volume                     3706.74(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64715
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.512
_exptl_absorpt_coefficient_mu    7.098
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.7965.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       plank
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         18377
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0272
_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)+(0.0166P)²+9.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16088
_reflns_number_total             18377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap730
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_original_cell_volume        3706.73(17)
_cod_original_formula_sum        'C59.19 H85.79 Mo2 N8.60 Re4 S8'
_cod_database_code               7248263
_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_max   0.331
_shelx_estimated_absorpt_t_min   0.225
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{Re3, Mo3}
{Re4, Mo4}
{Re5, Mo5}
{Re6, Mo6}
3. Restrained distances
 C16A-C15 = C16-C15 = C17-C15 = C17A-C15 = C18-C15 = C18A-C15
 1.54 with sigma of 0.02
 C3-N7 = C1-N8 = C5-N9
 1.1 with sigma of 0.01
 C5-C6 = C3-C4 = C1-C2
 1.45 with sigma of 0.01
 C4-N7 = C6-N9 = C2-N8
 2.6 with sigma of 0.02
 C67A-C65 = C67-C65 = C66A-C65 = C66-C65 = C68A-C65 = C68-C65
 1.54 with sigma of 0.02
 C56A-C55 = C56-C55 = C58A-C55 = C58-C55 = C57A-C55 = C57-C55
 1.54 with sigma of 0.02
 C67-C68 \\sim C68-C66 \\sim C66-C67
 with sigma of 0.02
 C67A-C68A \\sim C68A-C66A \\sim C66A-C67A
 with sigma of 0.02
 C56A-C57A \\sim C57A-C58A \\sim C56A-C58A
 with sigma of 0.02
 C57-C56 \\sim C56-C58 \\sim C57-C58
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N7 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N9 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N8 \\sim C1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uiso(C1) = Uiso(N8) = Uiso(C2) = Uiso(C4) = Uiso(N7) = Uiso(C3) = Uiso(C6) =
Uiso(N9) = Uiso(C5)
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(Re3) = Uanis(Mo3)
Uanis(Re4) = Uanis(Mo4)
Uanis(Re5) = Uanis(Mo5)
Uanis(Re6) = Uanis(Mo6)
5. Rigid body (RIGU) restrains
 N7, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66A, C68A, C67A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56A, C57A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C17A, C18A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Re1)+Sof(Mo1)]+1*[Sof(Re2)+Sof(Mo2)]+1*[Sof(Re3)+Sof(Mo3)]+1*[Sof(Re4)+
 Sof(Mo4)]+1*[Sof(Re5)+Sof(Mo5)]+1*[Sof(Re6)+Sof(Mo6)]=4 with esd of 0.0001
 Sof(Mo1)=1-FVAR(1)
 Sof(Re1)=FVAR(1)
 Sof(Mo2)=1-FVAR(2)
 Sof(Re2)=FVAR(2)
 Sof(Mo3)=1-FVAR(3)
 Sof(Re3)=FVAR(3)
 Sof(Mo4)=1-FVAR(4)
 Sof(Re4)=FVAR(4)
 Sof(Mo5)=1-FVAR(5)
 Sof(Re5)=FVAR(5)
 Sof(Mo6)=1-FVAR(6)
 Sof(Re6)=FVAR(6)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(7)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(7)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(8)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(8)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(N8)=Sof(C1)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(9)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(N7)=Sof(C3)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=Sof(N9)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(9)
7.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C16A(H16D,H16E,H16F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C58A(H58D,
 H58E,H58F), C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F), C67A(H67D,H67E,H67F)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C20(H20), C21(H21), C23(H23),
 C24(H24), C30(H30), C31(H31), C33(H33), C34(H34), C40(H40), C41(H41), C43(H43),
  C44(H44), C50(H50), C51(H51), C53(H53), C54(H54), C60(H60), C61(H61),
 C63(H63), C64(H64)
7.c Idealised Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
7.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C)
;
_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
Re1 Re 0.50626(2) 0.93661(2) 0.90179(2) 0.01150(5) Uani 0.7182(12) 1 d . . P . .
Re2 Re 0.38452(2) 0.91507(2) 0.98345(2) 0.01221(6) Uani 0.6989(12) 1 d . . P . .
Re3 Re 0.57254(2) 0.93049(2) 1.04570(2) 0.01234(6) Uani 0.5818(12) 1 d . . P . .
Re4 Re 0.12072(2) 0.50220(2) 0.56475(2) 0.01368(6) Uani 0.6905(12) 1 d . . P . .
Re5 Re 0.00639(2) 0.39897(2) 0.42367(2) 0.01342(6) Uani 0.6994(12) 1 d . . P . .
Re6 Re -0.06353(2) 0.42305(2) 0.54418(2) 0.01417(6) Uani 0.6112(12) 1 d . . P .
.
Mo1 Mo 0.50626(2) 0.93661(2) 0.90179(2) 0.01150(5) Uani 0.2818(12) 1 d . . P . .
Mo2 Mo 0.38452(2) 0.91507(2) 0.98345(2) 0.01221(6) Uani 0.3011(12) 1 d . . P . .
Mo3 Mo 0.57254(2) 0.93049(2) 1.04570(2) 0.01234(6) Uani 0.4182(12) 1 d . . P . .
Mo4 Mo 0.12072(2) 0.50220(2) 0.56475(2) 0.01368(6) Uani 0.3095(12) 1 d . . P . .
Mo5 Mo 0.00639(2) 0.39897(2) 0.42367(2) 0.01342(6) Uani 0.3006(12) 1 d . . P . .
Mo6 Mo -0.06353(2) 0.42305(2) 0.54418(2) 0.01417(6) Uani 0.3888(12) 1 d . . P .
.
S1 S 0.68031(6) 0.95568(6) 0.96596(5) 0.01549(17) Uani 1 1 d . . . . .
S2 S 0.46595(7) 0.79768(6) 0.93529(5) 0.01586(17) Uani 1 1 d . . . . .
S3 S 0.33138(6) 0.92607(6) 0.85092(5) 0.01638(18) Uani 1 1 d . . . . .
S4 S 0.54669(7) 1.08398(6) 0.88115(5) 0.01600(17) Uani 1 1 d . . . . .
S5 S 0.04755(7) 0.52368(6) 0.67217(5) 0.01706(18) Uani 1 1 d . . . . .
S6 S 0.05979(7) 0.33686(6) 0.52968(5) 0.01798(18) Uani 1 1 d . . . . .
S7 S 0.17729(7) 0.47953(6) 0.44846(5) 0.01767(18) Uani 1 1 d . . . . .
S8 S 0.16553(7) 0.66724(6) 0.59033(5) 0.01709(18) Uani 1 1 d . . . . .
N1 N 0.5129(2) 0.8596(2) 0.78276(17) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.2454(2) 0.8123(2) 0.96156(18) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.6597(2) 0.8459(2) 1.10011(18) 0.0200(7) Uani 1 1 d . . . . .
N4 N 0.2669(2) 0.5100(2) 0.64484(17) 0.0166(6) Uani 1 1 d . . . . .
N5 N -0.1427(2) 0.3318(2) 0.59754(18) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.0133(2) 0.2753(2) 0.33304(18) 0.0183(6) Uani 1 1 d . . . . .
C10 C 0.4378(3) 0.7890(3) 0.7315(2) 0.0236(8) Uani 1 1 d . . . . .
H10 H 0.3807 0.7722 0.7472 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4388(3) 0.7398(3) 0.6577(2) 0.0279(9) Uani 1 1 d . . . . .
H11 H 0.3838 0.6898 0.6243 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5197(3) 0.7626(3) 0.6313(2) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.5968(3) 0.8356(3) 0.6845(2) 0.0308(10) Uani 1 1 d . . . . .
H13 H 0.6542 0.8545 0.6699 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5916(3) 0.8810(3) 0.7580(2) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.6466 0.9302 0.7930 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5233(3) 0.7094(3) 0.5493(2) 0.0355(10) Uani 1 1 d D U . . .
C16 C 0.4284(8) 0.6963(12) 0.4865(5) 0.078(4) Uani 0.583(11) 1 d D U P A 1
H16A H 0.4181 0.7565 0.4855 0.118 Uiso 0.583(11) 1 calc R U P A 1
H16B H 0.4320 0.6617 0.4345 0.118 Uiso 0.583(11) 1 calc R U P A 1
H16C H 0.3730 0.6621 0.4982 0.118 Uiso 0.583(11) 1 calc R U P A 1
C17 C 0.5416(13) 0.6168(8) 0.5523(7) 0.079(4) Uani 0.583(11) 1 d D U P A 1
H17A H 0.6040 0.6269 0.5938 0.119 Uiso 0.583(11) 1 calc R U P A 1
H17B H 0.4867 0.5821 0.5644 0.119 Uiso 0.583(11) 1 calc R U P A 1
H17C H 0.5458 0.5818 0.5007 0.119 Uiso 0.583(11) 1 calc R U P A 1
C18 C 0.6086(8) 0.7572(7) 0.5263(5) 0.052(3) Uani 0.583(11) 1 d D U P A 1
H18A H 0.6716 0.7665 0.5668 0.077 Uiso 0.583(11) 1 calc R U P A 1
H18B H 0.6094 0.7189 0.4747 0.077 Uiso 0.583(11) 1 calc R U P A 1
H18C H 0.5994 0.8170 0.5228 0.077 Uiso 0.583(11) 1 calc R U P A 1
C20 C 0.2101(3) 0.7384(3) 0.8952(2) 0.0304(10) Uani 1 1 d . . . . .
H20 H 0.2490 0.7289 0.8600 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1206(3) 0.6763(3) 0.8761(2) 0.0269(9) Uani 1 1 d . . . . .
H21 H 0.0992 0.6254 0.8285 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0608(3) 0.6865(3) 0.9251(2) 0.0206(8) Uani 1 1 d . . . . .
C23 C 0.0999(3) 0.7609(3) 0.9942(2) 0.0262(9) Uani 1 1 d . . . . .
H23 H 0.0637 0.7703 1.0314 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1899(3) 0.8215(3) 1.0105(2) 0.0219(8) Uani 1 1 d . . . . .
H24 H 0.2135 0.8721 1.0585 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0390(3) 0.6175(3) 0.9008(3) 0.0295(9) Uani 1 1 d . . . . .
C26 C -0.0236(4) 0.5202(3) 0.8863(3) 0.0482(14) Uani 1 1 d . . . . .
H26A H 0.0044 0.5054 0.8422 0.072 Uiso 1 1 calc R U . . .
H26B H -0.0875 0.4757 0.8730 0.072 Uiso 1 1 calc R U . . .
H26C H 0.0222 0.5174 0.9345 0.072 Uiso 1 1 calc R U . . .
C27 C -0.0917(4) 0.6376(4) 0.9635(3) 0.0473(14) Uani 1 1 d . . . . .
H27A H -0.1556 0.5917 0.9458 0.071 Uiso 1 1 calc R U . . .
H27B H -0.1031 0.6991 0.9714 0.071 Uiso 1 1 calc R U . . .
H27C H -0.0506 0.6350 1.0137 0.071 Uiso 1 1 calc R U . . .
C28 C -0.1038(3) 0.6236(4) 0.8223(3) 0.0465(13) Uani 1 1 d . . . . .
H28A H -0.0697 0.6117 0.7818 0.070 Uiso 1 1 calc R U . . .
H28B H -0.1149 0.6852 0.8313 0.070 Uiso 1 1 calc R U . . .
H28C H -0.1677 0.5776 0.8040 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6950(3) 0.7836(3) 1.0577(2) 0.0266(9) Uani 1 1 d . . . . .
H30 H 0.6845 0.7770 1.0030 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7462(3) 0.7279(3) 1.0891(3) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.7693 0.6844 1.0558 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7640(3) 0.7344(3) 1.1678(3) 0.0295(10) Uani 1 1 d . . . . .
C33 C 0.7285(4) 0.8007(4) 1.2116(3) 0.0431(13) Uani 1 1 d . . . . .
H33 H 0.7393 0.8095 1.2667 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6782(4) 0.8537(3) 1.1768(2) 0.0344(11) Uani 1 1 d . . . . .
H34 H 0.6554 0.8985 1.2091 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8204(4) 0.6724(4) 1.2033(3) 0.0429(13) Uani 1 1 d . . . . .
C36 C 0.9271(4) 0.7016(5) 1.2093(4) 0.0686(19) Uani 1 1 d . . . . .
H36A H 0.9581 0.7612 1.2512 0.103 Uiso 1 1 calc R U . . .
H36B H 0.9327 0.7072 1.1584 0.103 Uiso 1 1 calc R U . . .
H36C H 0.9606 0.6556 1.2223 0.103 Uiso 1 1 calc R U . . .
C37 C 0.7820(5) 0.5711(4) 1.1449(4) 0.0626(17) Uani 1 1 d . . . . .
H37A H 0.7960 0.5690 1.0947 0.094 Uiso 1 1 calc R U . . .
H37B H 0.7103 0.5496 1.1345 0.094 Uiso 1 1 calc R U . . .
H37C H 0.8158 0.5313 1.1689 0.094 Uiso 1 1 calc R U . . .
C38 C 0.8022(6) 0.6687(5) 1.2795(4) 0.074(2) Uani 1 1 d . . . . .
H38A H 0.8321 0.6228 1.2969 0.111 Uiso 1 1 calc R U . . .
H38B H 0.7306 0.6517 1.2714 0.111 Uiso 1 1 calc R U . . .
H38C H 0.8321 0.7292 1.3203 0.111 Uiso 1 1 calc R U . . .
C40 C 0.3013(3) 0.5701(3) 0.7189(2) 0.0212(8) Uani 1 1 d . . . . .
H40 H 0.2593 0.6057 0.7372 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3942(3) 0.5827(3) 0.7699(2) 0.0242(9) Uani 1 1 d . . . . .
H41 H 0.4151 0.6268 0.8215 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4576(3) 0.5312(3) 0.7461(2) 0.0216(8) Uani 1 1 d . . . . .
C43 C 0.4207(3) 0.4685(3) 0.6704(2) 0.0280(9) Uani 1 1 d . . . . .
H43 H 0.4605 0.4309 0.6512 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3270(3) 0.4592(3) 0.6221(2) 0.0238(8) Uani 1 1 d . . . . .
H44 H 0.3041 0.4148 0.5705 0.029 Uiso 1 1 calc R U . . .
C45 C 0.5622(3) 0.5485(3) 0.8022(3) 0.0281(9) Uani 1 1 d . . . . .
C46 C 0.6216(3) 0.6454(3) 0.8126(3) 0.0400(12) Uani 1 1 d . . . . .
H46A H 0.6265 0.6488 0.7609 0.060 Uiso 1 1 calc R U . . .
H46B H 0.6884 0.6583 0.8494 0.060 Uiso 1 1 calc R U . . .
H46C H 0.5879 0.6909 0.8342 0.060 Uiso 1 1 calc R U . . .
C47 C 0.5549(4) 0.5435(4) 0.8832(3) 0.0462(13) Uani 1 1 d . . . . .
H47A H 0.5253 0.5917 0.9064 0.069 Uiso 1 1 calc R U . . .
H47B H 0.6215 0.5524 0.9188 0.069 Uiso 1 1 calc R U . . .
H47C H 0.5133 0.4831 0.8762 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6146(3) 0.4771(3) 0.7689(3) 0.0420(13) Uani 1 1 d . . . . .
H48A H 0.5731 0.4151 0.7574 0.063 Uiso 1 1 calc R U . . .
H48B H 0.6785 0.4860 0.8082 0.063 Uiso 1 1 calc R U . . .
H48C H 0.6257 0.4843 0.7199 0.063 Uiso 1 1 calc R U . . .
C50 C -0.0654(3) 0.2209(3) 0.2745(3) 0.0392(12) Uani 1 1 d . . . . .
H50 H -0.1266 0.2375 0.2700 0.047 Uiso 1 1 calc R U . . .
C51 C -0.0646(3) 0.1418(3) 0.2194(3) 0.0446(14) Uani 1 1 d . . . . .
H51 H -0.1245 0.1061 0.1788 0.053 Uiso 1 1 calc R U . . .
C52 C 0.0195(3) 0.1137(3) 0.2217(2) 0.0267(9) Uani 1 1 d . . . . .
C53 C 0.1017(4) 0.1729(4) 0.2798(3) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.1643 0.1594 0.2835 0.078 Uiso 1 1 calc R U . . .
C54 C 0.0968(3) 0.2513(4) 0.3332(3) 0.0570(18) Uani 1 1 d . . . . .
H54 H 0.1565 0.2902 0.3721 0.068 Uiso 1 1 calc R U . . .
C55 C 0.0205(3) 0.0240(3) 0.1621(3) 0.0430(13) Uani 1 1 d D U . . .
C56 C -0.0588(6) 0.0021(6) 0.0839(4) 0.103(4) Uani 0.881(7) 1 d D U P B 1
H56A H -0.1232 0.0018 0.0933 0.155 Uiso 0.881(7) 1 calc R U P B 1
H56B H -0.0429 0.0489 0.0590 0.155 Uiso 0.881(7) 1 calc R U P B 1
H56C H -0.0620 -0.0585 0.0487 0.155 Uiso 0.881(7) 1 calc R U P B 1
C57 C -0.0072(7) -0.0554(5) 0.1961(5) 0.088(3) Uani 0.881(7) 1 d D U P B 1
H57A H -0.0727 -0.0580 0.2036 0.132 Uiso 0.881(7) 1 calc R U P B 1
H57B H -0.0086 -0.1141 0.1588 0.132 Uiso 0.881(7) 1 calc R U P B 1
H57C H 0.0425 -0.0440 0.2473 0.132 Uiso 0.881(7) 1 calc R U P B 1
C58 C 0.1195(4) 0.0254(4) 0.1517(4) 0.0506(18) Uani 0.881(7) 1 d D U P B 1
H58A H 0.1688 0.0398 0.2037 0.076 Uiso 0.881(7) 1 calc R U P B 1
H58B H 0.1181 -0.0351 0.1172 0.076 Uiso 0.881(7) 1 calc R U P B 1
H58C H 0.1372 0.0723 0.1274 0.076 Uiso 0.881(7) 1 calc R U P B 1
C60 C -0.1725(3) 0.3668(3) 0.6603(2) 0.0298(10) Uani 1 1 d . . . . .
H60 H -0.1551 0.4318 0.6842 0.036 Uiso 1 1 calc R U . . .
C61 C -0.2269(4) 0.3134(3) 0.6918(3) 0.0338(10) Uani 1 1 d . . . . .
H61 H -0.2446 0.3421 0.7372 0.041 Uiso 1 1 calc R U . . .
C62 C -0.2565(3) 0.2185(3) 0.6587(3) 0.0328(10) Uani 1 1 d . . . . .
C63 C -0.2218(4) 0.1829(3) 0.5960(3) 0.0398(12) Uani 1 1 d . . . . .
H63 H -0.2356 0.1181 0.5726 0.048 Uiso 1 1 calc R U . . .
C64 C -0.1675(3) 0.2404(3) 0.5671(3) 0.0321(10) Uani 1 1 d . . . . .
H64 H -0.1466 0.2133 0.5230 0.039 Uiso 1 1 calc R U . . .
C65 C -0.3187(4) 0.1578(3) 0.6924(3) 0.0480(12) Uani 1 1 d D U . . .
C66 C -0.4080(11) 0.1901(13) 0.7047(11) 0.057(4) Uani 0.594(5) 1 d D U P C 1
H66A H -0.3872 0.2557 0.7359 0.085 Uiso 0.594(5) 1 calc R U P C 1
H66B H -0.4554 0.1808 0.6529 0.085 Uiso 0.594(5) 1 calc R U P C 1
H66C H -0.4396 0.1549 0.7332 0.085 Uiso 0.594(5) 1 calc R U P C 1
C67 C -0.2488(13) 0.1670(10) 0.7763(8) 0.058(4) Uani 0.594(5) 1 d D U P C 1
H67A H -0.1898 0.1464 0.7702 0.087 Uiso 0.594(5) 1 calc R U P C 1
H67B H -0.2287 0.2315 0.8103 0.087 Uiso 0.594(5) 1 calc R U P C 1
H67C H -0.2845 0.1289 0.8008 0.087 Uiso 0.594(5) 1 calc R U P C 1
C68 C -0.3491(13) 0.0559(8) 0.6440(9) 0.090(5) Uani 0.594(5) 1 d D U P C 1
H68A H -0.2901 0.0360 0.6365 0.135 Uiso 0.594(5) 1 calc R U P C 1
H68B H -0.3804 0.0202 0.6723 0.135 Uiso 0.594(5) 1 calc R U P C 1
H68C H -0.3962 0.0461 0.5920 0.135 Uiso 0.594(5) 1 calc R U P C 1
C4A C 0.6939(5) 0.3733(4) 0.9376(4) 0.0552(15) Uiso 1 1 d . . . . .
C3A C 0.6052(5) 0.3368(5) 0.9524(4) 0.078(2) Uiso 1 1 d . . . . .
H3AA H 0.5508 0.3110 0.9022 0.117 Uiso 1 1 calc R U . . .
H3AB H 0.5889 0.3860 0.9891 0.117 Uiso 1 1 calc R U . . .
H3AC H 0.6147 0.2884 0.9762 0.117 Uiso 1 1 calc R U . . .
N2A N 0.7611(6) 0.3971(5) 0.9202(4) 0.099(2) Uiso 1 1 d . . . . .
C17A C 0.6075(12) 0.6659(14) 0.5618(9) 0.070(5) Uani 0.417(11) 1 d D U P A 2
H17D H 0.5965 0.6239 0.5922 0.105 Uiso 0.417(11) 1 calc R U P A 2
H17E H 0.6118 0.6313 0.5101 0.105 Uiso 0.417(11) 1 calc R U P A 2
H17F H 0.6695 0.7137 0.5913 0.105 Uiso 0.417(11) 1 calc R U P A 2
C18A C 0.5304(17) 0.7765(10) 0.5026(8) 0.076(5) Uani 0.417(11) 1 d D U P A 2
H18D H 0.4721 0.8016 0.4974 0.113 Uiso 0.417(11) 1 calc R U P A 2
H18E H 0.5907 0.8269 0.5308 0.113 Uiso 0.417(11) 1 calc R U P A 2
H18F H 0.5330 0.7444 0.4496 0.113 Uiso 0.417(11) 1 calc R U P A 2
C16A C 0.4280(9) 0.6331(10) 0.5033(7) 0.046(3) Uani 0.417(11) 1 d D U P A 2
H16D H 0.3715 0.6603 0.4944 0.069 Uiso 0.417(11) 1 calc R U P A 2
H16E H 0.4334 0.5987 0.4519 0.069 Uiso 0.417(11) 1 calc R U P A 2
H16F H 0.4181 0.5913 0.5340 0.069 Uiso 0.417(11) 1 calc R U P A 2
C56A C -0.0776(18) -0.044(2) 0.123(2) 0.054(8) Uani 0.119(7) 1 d D U P B 2
H56D H -0.0701 -0.0992 0.0861 0.080 Uiso 0.119(7) 1 calc R U P B 2
H56E H -0.1031 -0.0617 0.1635 0.080 Uiso 0.119(7) 1 calc R U P B 2
H56F H -0.1242 -0.0173 0.0935 0.080 Uiso 0.119(7) 1 calc R U P B 2
C57A C 0.103(2) -0.016(2) 0.202(2) 0.048(8) Uani 0.119(7) 1 d D U P B 2
H57D H 0.1656 0.0322 0.2266 0.073 Uiso 0.119(7) 1 calc R U P B 2
H57E H 0.0840 -0.0385 0.2428 0.073 Uiso 0.119(7) 1 calc R U P B 2
H57F H 0.1116 -0.0670 0.1617 0.073 Uiso 0.119(7) 1 calc R U P B 2
C58A C 0.058(3) 0.064(3) 0.100(2) 0.068(9) Uani 0.119(7) 1 d D U P B 2
H58D H 0.1226 0.1089 0.1277 0.102 Uiso 0.119(7) 1 calc R U P B 2
H58E H 0.0645 0.0139 0.0582 0.102 Uiso 0.119(7) 1 calc R U P B 2
H58F H 0.0100 0.0945 0.0770 0.102 Uiso 0.119(7) 1 calc R U P B 2
C66A C -0.3915(15) 0.2124(16) 0.7235(14) 0.048(5) Uani 0.406(5) 1 d D U P C 2
H66D H -0.4328 0.2271 0.6798 0.072 Uiso 0.406(5) 1 calc R U P C 2
H66E H -0.4341 0.1745 0.7438 0.072 Uiso 0.406(5) 1 calc R U P C 2
H66F H -0.3528 0.2696 0.7663 0.072 Uiso 0.406(5) 1 calc R U P C 2
C68A C -0.3860(13) 0.0689(9) 0.6235(9) 0.047(4) Uani 0.406(5) 1 d D U P C 2
H68D H -0.4269 0.0863 0.5814 0.071 Uiso 0.406(5) 1 calc R U P C 2
H68E H -0.3441 0.0326 0.6017 0.071 Uiso 0.406(5) 1 calc R U P C 2
H68F H -0.4291 0.0321 0.6442 0.071 Uiso 0.406(5) 1 calc R U P C 2
C67A C -0.255(2) 0.1347(13) 0.7576(10) 0.053(5) Uani 0.406(5) 1 d D U P C 2
H67D H -0.2972 0.0960 0.7777 0.080 Uiso 0.406(5) 1 calc R U P C 2
H67E H -0.2102 0.1014 0.7374 0.080 Uiso 0.406(5) 1 calc R U P C 2
H67F H -0.2164 0.1915 0.8007 0.080 Uiso 0.406(5) 1 calc R U P C 2
N7 N 0.7024(10) 0.9416(9) 1.4068(8) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C3 C 0.6795(14) 0.9948(11) 1.3802(10) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C4 C 0.6626(12) 1.0730(10) 1.3561(9) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
H4A H 0.6229 1.0519 1.2999 0.174 Uiso 0.594(5) 1 calc R U P C 1
H4B H 0.7265 1.1143 1.3634 0.174 Uiso 0.594(5) 1 calc R U P C 1
H4C H 0.6270 1.1060 1.3885 0.174 Uiso 0.594(5) 1 calc R U P C 1
N8 N 0.7459(15) 1.0364(14) 1.3756(12) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
C1 C 0.8053(16) 1.0060(17) 1.4001(13) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
C2 C 0.8977(15) 0.9998(16) 1.4509(13) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
H2A H 0.8953 0.9351 1.4451 0.174 Uiso 0.406(5) 1 calc R U P C -2
H2B H 0.9064 1.0337 1.5064 0.174 Uiso 0.406(5) 1 calc R U P C -2
H2C H 0.9536 1.0266 1.4351 0.174 Uiso 0.406(5) 1 calc R U P C -2
N9 N 1.1987(10) 1.0587(10) 1.3950(8) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C5 C 1.1419(11) 1.0730(12) 1.4263(10) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C6 C 1.0587(11) 1.0881(11) 1.4555(9) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
H6A H 0.9990 1.0388 1.4223 0.174 Uiso 0.594(5) 1 calc R U P C 1
H6B H 1.0472 1.1475 1.4531 0.174 Uiso 0.594(5) 1 calc R U P C 1
H6C H 1.0737 1.0880 1.5106 0.174 Uiso 0.594(5) 1 calc R U P C 1
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'
Mo Mo -1.6832 0.6857 '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'
Re Re -1.0185 7.2310 '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'
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
Re2 Re1 Re2 89.805(7) . 2_677 ?
Re2 Re1 Re3 59.971(7) 2_677 . ?
Re2 Re1 Re3 60.066(6) . . ?
Re2 Re1 Mo2 89.8 . 2_677 ?
Re2 Re1 Mo3 60.013(6) . 2_677 ?
Re2 Re1 Mo3 59.983(7) 2_677 2_677 ?
Re3 Re1 Mo3 90.2 . 2_677 ?
Mo2 Re1 Re2 0.0 2_677 2_677 ?
Mo2 Re1 Re3 59.971(7) 2_677 . ?
Mo2 Re1 Mo3 59.983(7) 2_677 2_677 ?
S1 Re1 Re2 117.55(2) . . ?
S1 Re1 Re2 57.67(2) . 2_677 ?
S1 Re1 Re3 57.52(2) . . ?
S1 Re1 Mo2 57.67(2) . 2_677 ?
S1 Re1 Mo3 117.63(2) . 2_677 ?
S1 Re1 S4 89.74(3) . . ?
S2 Re1 Re2 57.86(2) . . ?
S2 Re1 Re2 117.50(2) . 2_677 ?
S2 Re1 Re3 57.56(2) . . ?
S2 Re1 Mo2 117.50(2) . 2_677 ?
S2 Re1 Mo3 117.85(2) . 2_677 ?
S2 Re1 S1 89.69(3) . . ?
S2 Re1 S3 90.01(3) . . ?
S2 Re1 S4 174.38(3) . . ?
S3 Re1 Re2 117.52(2) . 2_677 ?
S3 Re1 Re2 57.62(2) . . ?
S3 Re1 Re3 117.66(2) . . ?
S3 Re1 Mo2 117.52(2) . 2_677 ?
S3 Re1 Mo3 57.57(2) . 2_677 ?
S3 Re1 S1 174.10(3) . . ?
S3 Re1 S4 89.98(3) . . ?
S4 Re1 Re2 57.75(2) . 2_677 ?
S4 Re1 Re2 117.72(2) . . ?
S4 Re1 Re3 117.70(2) . . ?
S4 Re1 Mo2 57.75(2) . 2_677 ?
S4 Re1 Mo3 57.74(2) . 2_677 ?
N1 Re1 Re2 134.75(8) . . ?
N1 Re1 Re2 135.44(8) . 2_677 ?
N1 Re1 Re3 135.00(8) . . ?
N1 Re1 Mo2 135.44(8) . 2_677 ?
N1 Re1 Mo3 134.78(8) . 2_677 ?
N1 Re1 S1 93.26(8) . . ?
N1 Re1 S2 92.69(8) . . ?
N1 Re1 S3 92.64(8) . . ?
N1 Re1 S4 92.92(8) . . ?
Re1 Re2 Re1 90.196(7) . 2_677 ?
Re1 Re2 Re3 60.238(6) . 2_677 ?
Re1 Re2 Re3 60.134(7) 2_677 2_677 ?
Re1 Re2 Mo1 90.2 . 2_677 ?
Re1 Re2 Mo3 60.238(6) . 2_677 ?
Re1 Re2 Mo3 60.134(7) 2_677 2_677 ?
Mo1 Re2 Re1 0.0 2_677 2_677 ?
Mo1 Re2 Re3 60.134(7) 2_677 2_677 ?
Mo1 Re2 Mo3 60.134(7) 2_677 2_677 ?
Mo3 Re2 Re3 0.0 2_677 2_677 ?
S1 Re2 Re1 57.37(2) 2_677 2_677 ?
S1 Re2 Re1 117.69(2) 2_677 . ?
S1 Re2 Re3 57.49(2) 2_677 2_677 ?
S1 Re2 Mo1 57.37(2) 2_677 2_677 ?
S1 Re2 Mo3 57.49(2) 2_677 2_677 ?
S1 Re2 S2 173.85(3) 2_677 . ?
S1 Re2 S4 89.31(3) 2_677 2_677 ?
S2 Re2 Re1 117.57(2) . 2_677 ?
S2 Re2 Re1 57.34(2) . . ?
S2 Re2 Re3 117.55(2) . 2_677 ?
S2 Re2 Mo1 117.57(2) . 2_677 ?
S2 Re2 Mo3 117.55(2) . 2_677 ?
S3 Re2 Re1 57.48(2) . . ?
S3 Re2 Re1 117.71(2) . 2_677 ?
S3 Re2 Re3 57.61(2) . 2_677 ?
S3 Re2 Mo1 117.71(2) . 2_677 ?
S3 Re2 Mo3 57.61(2) . 2_677 ?
S3 Re2 S1 90.17(3) . 2_677 ?
S3 Re2 S2 89.59(3) . . ?
S3 Re2 S4 174.10(3) . 2_677 ?
S4 Re2 Re1 117.83(2) 2_677 . ?
S4 Re2 Re1 57.36(2) 2_677 2_677 ?
S4 Re2 Re3 117.48(2) 2_677 2_677 ?
S4 Re2 Mo1 57.36(2) 2_677 2_677 ?
S4 Re2 Mo3 117.48(2) 2_677 2_677 ?
S4 Re2 S2 90.30(3) 2_677 . ?
N2 Re2 Re1 135.80(8) . 2_677 ?
N2 Re2 Re1 134.01(8) . . ?
N2 Re2 Re3 134.50(8) . 2_677 ?
N2 Re2 Mo1 135.80(8) . 2_677 ?
N2 Re2 Mo3 134.50(8) . 2_677 ?
N2 Re2 S1 93.47(8) . 2_677 ?
N2 Re2 S2 92.68(8) . . ?
N2 Re2 S3 92.12(8) . . ?
N2 Re2 S4 93.77(8) . 2_677 ?
Re1 Re3 Re1 89.778(7) . 2_677 ?
Re2 Re3 Re1 59.753(6) . . ?
Re2 Re3 Re1 59.861(6) . 2_677 ?
Re2 Re3 Re1 59.750(7) 2_677 2_677 ?
Re2 Re3 Re1 59.896(6) 2_677 . ?
Re2 Re3 Re2 89.582(7) 2_677 . ?
Mo2 Re3 Re1 59.896(6) 2_677 . ?
Mo2 Re3 Re1 59.750(7) 2_677 2_677 ?
Mo2 Re3 Re2 0.0 2_677 2_677 ?
Mo2 Re3 Re2 89.6 2_677 . ?
S1 Re3 Re1 117.29(2) . 2_677 ?
S1 Re3 Re1 57.31(2) . . ?
S1 Re3 Re2 57.58(2) . 2_677 ?
S1 Re3 Re2 117.03(2) . . ?
S1 Re3 Mo2 57.58(2) . 2_677 ?
S1 Re3 S2 89.35(3) . . ?
S1 Re3 S3 90.11(3) . 2_677 ?
S1 Re3 S4 173.32(3) . 2_677 ?
S2 Re3 Re1 117.47(2) . 2_677 ?
S2 Re3 Re1 57.24(2) . . ?
S2 Re3 Re2 117.11(2) . 2_677 ?
S2 Re3 Re2 57.65(2) . . ?
S2 Re3 Mo2 117.11(2) . 2_677 ?
S2 Re3 S3 173.42(3) . 2_677 ?
S2 Re3 S4 90.33(3) . 2_677 ?
S3 Re3 Re1 57.24(2) 2_677 2_677 ?
S3 Re3 Re1 117.28(2) 2_677 . ?
S3 Re3 Re2 57.43(2) 2_677 2_677 ?
S3 Re3 Re2 117.07(2) 2_677 . ?
S3 Re3 Mo2 57.43(2) 2_677 2_677 ?
S3 Re3 S4 89.44(3) 2_677 2_677 ?
S4 Re3 Re1 117.26(2) 2_677 . ?
S4 Re3 Re1 57.21(2) 2_677 2_677 ?
S4 Re3 Re2 57.55(2) 2_677 . ?
S4 Re3 Re2 116.93(2) 2_677 2_677 ?
S4 Re3 Mo2 116.93(2) 2_677 2_677 ?
N3 Re3 Re1 134.78(8) . . ?
N3 Re3 Re1 135.44(8) . 2_677 ?
N3 Re3 Re2 135.04(9) . . ?
N3 Re3 Re2 135.38(9) . 2_677 ?
N3 Re3 Mo2 135.38(9) . 2_677 ?
N3 Re3 S1 93.20(9) . . ?
N3 Re3 S2 92.86(9) . . ?
N3 Re3 S3 93.71(9) . 2_677 ?
N3 Re3 S4 93.49(9) . 2_677 ?
Re5 Re4 Re5 90.171(7) . 2_566 ?
Re5 Re4 Re6 60.224(7) . 2_566 ?
Re5 Re4 Re6 60.100(6) 2_566 2_566 ?
Re5 Re4 Mo5 90.2 . 2_566 ?
Re5 Re4 Mo6 60.100(6) 2_566 2_566 ?
Re5 Re4 Mo6 60.224(7) . 2_566 ?
Mo5 Re4 Re5 0.0 2_566 2_566 ?
Mo5 Re4 Re6 60.100(6) 2_566 2_566 ?
Mo5 Re4 Mo6 60.100(6) 2_566 2_566 ?
Mo6 Re4 Re6 0.0 2_566 2_566 ?
S5 Re4 Re5 117.43(2) . . ?
S5 Re4 Re5 57.80(2) . 2_566 ?
S5 Re4 Re6 117.86(2) . 2_566 ?
S5 Re4 Mo5 57.80(2) . 2_566 ?
S5 Re4 Mo6 117.86(2) . 2_566 ?
S5 Re4 S6 89.82(3) . . ?
S5 Re4 S8 90.21(3) . . ?
S6 Re4 Re5 57.28(2) . . ?
S6 Re4 Re5 117.76(2) . 2_566 ?
S6 Re4 Re6 117.48(2) . 2_566 ?
S6 Re4 Mo5 117.76(2) . 2_566 ?
S6 Re4 Mo6 117.48(2) . 2_566 ?
S6 Re4 S8 174.04(3) . . ?
S7 Re4 Re5 117.60(2) . 2_566 ?
S7 Re4 Re5 57.62(2) . . ?
S7 Re4 Re6 57.54(2) . 2_566 ?
S7 Re4 Mo5 117.60(2) . 2_566 ?
S7 Re4 Mo6 57.54(2) . 2_566 ?
S7 Re4 S5 174.13(3) . . ?
S7 Re4 S6 89.56(3) . . ?
S7 Re4 S8 89.80(3) . . ?
S8 Re4 Re5 57.58(2) . 2_566 ?
S8 Re4 Re5 117.67(2) . . ?
S8 Re4 Re6 57.48(2) . 2_566 ?
S8 Re4 Mo5 57.58(2) . 2_566 ?
S8 Re4 Mo6 57.48(2) . 2_566 ?
N4 Re4 Re5 136.70(8) . . ?
N4 Re4 Re5 133.12(8) . 2_566 ?
N4 Re4 Re6 133.96(8) . 2_566 ?
N4 Re4 Mo5 133.12(8) . 2_566 ?
N4 Re4 Mo6 133.96(8) . 2_566 ?
N4 Re4 S5 92.26(8) . . ?
N4 Re4 S6 94.88(8) . . ?
N4 Re4 S7 93.61(8) . . ?
N4 Re4 S8 91.07(8) . . ?
Re4 Re5 Re4 89.829(7) . 2_566 ?
Re4 Re5 Re6 60.062(7) . . ?
Re4 Re5 Re6 59.956(6) . 2_566 ?
Re4 Re5 Re6 59.990(7) 2_566 2_566 ?
Re4 Re5 Re6 59.994(6) 2_566 . ?
Re4 Re5 Mo4 89.8 . 2_566 ?
Re6 Re5 Re6 90.172(8) . 2_566 ?
Mo4 Re5 Re4 0.0 2_566 2_566 ?
Mo4 Re5 Re6 59.994(6) 2_566 . ?
Mo4 Re5 Re6 59.990(7) 2_566 2_566 ?
S5 Re5 Re4 117.09(2) 2_566 . ?
S5 Re5 Re4 57.41(2) 2_566 2_566 ?
S5 Re5 Re6 117.37(2) 2_566 . ?
S5 Re5 Re6 57.18(2) 2_566 2_566 ?
S5 Re5 Mo4 57.41(2) 2_566 2_566 ?
S6 Re5 Re4 57.69(2) . . ?
S6 Re5 Re4 117.69(2) . 2_566 ?
S6 Re5 Re6 117.63(2) . 2_566 ?
S6 Re5 Re6 57.73(2) . . ?
S6 Re5 Mo4 117.69(2) . 2_566 ?
S6 Re5 S5 173.80(3) . 2_566 ?
S6 Re5 S7 89.75(3) . . ?
S6 Re5 S8 89.97(3) . 2_566 ?
S7 Re5 Re4 57.50(2) . . ?
S7 Re5 Re4 117.36(2) . 2_566 ?
S7 Re5 Re6 117.53(2) . . ?
S7 Re5 Re6 57.40(2) . 2_566 ?
S7 Re5 Mo4 117.36(2) . 2_566 ?
S7 Re5 S5 89.65(3) . 2_566 ?
S7 Re5 S8 173.82(3) . 2_566 ?
S8 Re5 Re4 57.58(2) 2_566 2_566 ?
S8 Re5 Re4 117.46(2) 2_566 . ?
S8 Re5 Re6 57.44(2) 2_566 . ?
S8 Re5 Re6 117.54(2) 2_566 2_566 ?
S8 Re5 Mo4 57.58(2) 2_566 2_566 ?
S8 Re5 S5 89.96(3) 2_566 2_566 ?
N6 Re5 Re4 134.79(8) . . ?
N6 Re5 Re4 135.36(8) . 2_566 ?
N6 Re5 Re6 136.09(8) . 2_566 ?
N6 Re5 Re6 133.74(8) . . ?
N6 Re5 Mo4 135.36(8) . 2_566 ?
N6 Re5 S5 94.37(8) . 2_566 ?
N6 Re5 S6 91.83(8) . . ?
N6 Re5 S7 93.74(8) . . ?
N6 Re5 S8 92.44(8) . 2_566 ?
Re4 Re6 Re4 89.657(8) 2_566 . ?
Re4 Re6 Re5 59.849(6) . . ?
Re4 Re6 Re5 59.829(6) . 2_566 ?
Re4 Re6 Re5 59.908(6) 2_566 . ?
Re4 Re6 Re5 59.821(7) 2_566 2_566 ?
Re5 Re6 Re5 89.830(8) . 2_566 ?
Mo4 Re6 Re4 0.0 2_566 2_566 ?
Mo4 Re6 Re4 89.7 2_566 . ?
Mo4 Re6 Re5 59.908(6) 2_566 . ?
Mo4 Re6 Re5 59.821(7) 2_566 2_566 ?
S5 Re6 Re4 117.49(2) . 2_566 ?
S5 Re6 Re4 57.51(2) . . ?
S5 Re6 Re5 57.71(2) . 2_566 ?
S5 Re6 Re5 117.34(2) . . ?
S5 Re6 Mo4 117.49(2) . 2_566 ?
S5 Re6 S6 89.80(3) . . ?
S5 Re6 S7 90.02(3) . 2_566 ?
S5 Re6 S8 173.85(3) . 2_566 ?
S6 Re6 Re4 57.44(2) . . ?
S6 Re6 Re4 117.01(2) . 2_566 ?
S6 Re6 Re5 57.14(2) . . ?
S6 Re6 Re5 117.22(2) . 2_566 ?
S6 Re6 Mo4 117.01(2) . 2_566 ?
S7 Re6 Re4 117.24(2) 2_566 . ?
S7 Re6 Re4 57.46(2) 2_566 2_566 ?
S7 Re6 Re5 57.45(2) 2_566 2_566 ?
S7 Re6 Re5 117.34(2) 2_566 . ?
S7 Re6 Mo4 57.46(2) 2_566 2_566 ?
S7 Re6 S6 173.36(3) 2_566 . ?
S8 Re6 Re4 117.35(2) 2_566 . ?
S8 Re6 Re4 57.57(2) 2_566 2_566 ?
S8 Re6 Re5 117.36(2) 2_566 2_566 ?
S8 Re6 Re5 57.54(2) 2_566 . ?
S8 Re6 Mo4 57.57(2) 2_566 2_566 ?
S8 Re6 S6 89.66(3) 2_566 . ?
S8 Re6 S7 89.81(3) 2_566 2_566 ?
N5 Re6 Re4 136.11(8) . . ?
N5 Re6 Re4 134.23(8) . 2_566 ?
N5 Re6 Re5 134.32(8) . 2_566 ?
N5 Re6 Re5 135.83(8) . . ?
N5 Re6 Mo4 134.23(8) . 2_566 ?
N5 Re6 S5 93.15(8) . . ?
N5 Re6 S6 94.63(8) . . ?
N5 Re6 S7 92.01(8) . 2_566 ?
N5 Re6 S8 93.00(8) . 2_566 ?
Re1 S1 Re2 64.96(2) . 2_677 ?
Re1 S1 Re3 65.17(2) . . ?
Re1 S1 Mo2 64.96(2) . 2_677 ?
Re3 S1 Re2 64.93(2) . 2_677 ?
Re3 S1 Mo2 64.93(2) . 2_677 ?
Mo2 S1 Re2 0.0 2_677 2_677 ?
Re1 S2 Re2 64.80(2) . . ?
Re1 S2 Re3 65.20(2) . . ?
Re3 S2 Re2 64.90(2) . . ?
Re1 S3 Re2 64.90(2) . . ?
Re1 S3 Re3 65.18(2) . 2_677 ?
Re1 S3 Mo3 65.18(2) . 2_677 ?
Re2 S3 Re3 64.96(2) . 2_677 ?
Re2 S3 Mo3 64.96(2) . 2_677 ?
Mo3 S3 Re3 0.0 2_677 2_677 ?
Re1 S4 Re2 64.89(2) . 2_677 ?
Re1 S4 Re3 65.05(2) . 2_677 ?
Re1 S4 Mo2 64.89(2) . 2_677 ?
Re1 S4 Mo3 65.05(2) . 2_677 ?
Re2 S4 Re3 64.76(2) 2_677 2_677 ?
Re2 S4 Mo3 64.76(2) 2_677 2_677 ?
Mo2 S4 Re2 0.0 2_677 2_677 ?
Mo2 S4 Re3 64.76(2) 2_677 2_677 ?
Mo2 S4 Mo3 64.76(2) 2_677 2_677 ?
Mo3 S4 Re3 0.0 2_677 2_677 ?
Re4 S5 Re5 64.79(2) . 2_566 ?
Re4 S5 Mo5 64.79(2) . 2_566 ?
Re6 S5 Re4 65.13(2) . . ?
Re6 S5 Re5 65.11(2) . 2_566 ?
Re6 S5 Mo5 65.11(2) . 2_566 ?
Mo5 S5 Re5 0.0 2_566 2_566 ?
Re4 S6 Re6 64.95(2) . . ?
Re5 S6 Re4 65.03(2) . . ?
Re5 S6 Re6 65.13(2) . . ?
Re4 S7 Re5 64.88(2) . . ?
Re4 S7 Re6 65.00(2) . 2_566 ?
Re4 S7 Mo6 65.00(2) . 2_566 ?
Re6 S7 Re5 65.15(2) 2_566 . ?
Mo6 S7 Re5 65.15(2) 2_566 . ?
Mo6 S7 Re6 0.0 2_566 2_566 ?
Re4 S8 Re5 64.84(2) . 2_566 ?
Re4 S8 Mo5 64.84(2) . 2_566 ?
Re5 S8 Mo5 0.000(8) 2_566 2_566 ?
Re6 S8 Re4 64.95(2) 2_566 . ?
Re6 S8 Re5 65.02(2) 2_566 2_566 ?
Re6 S8 Mo5 65.02(2) 2_566 2_566 ?
Mo6 S8 Re4 64.95(2) 2_566 . ?
Mo6 S8 Re5 65.02(2) 2_566 2_566 ?
Mo6 S8 Re6 0.0 2_566 2_566 ?
Mo6 S8 Mo5 65.02(2) 2_566 2_566 ?
C10 N1 Re1 121.7(2) . . ?
C14 N1 Re1 122.2(3) . . ?
C14 N1 C10 116.1(3) . . ?
C20 N2 Re2 120.7(3) . . ?
C24 N2 Re2 122.5(2) . . ?
C24 N2 C20 116.6(3) . . ?
C30 N3 Re3 122.1(3) . . ?
C30 N3 C34 116.0(3) . . ?
C34 N3 Re3 121.9(3) . . ?
C40 N4 Re4 120.5(2) . . ?
C44 N4 Re4 122.9(2) . . ?
C44 N4 C40 116.6(3) . . ?
C60 N5 Re6 121.2(3) . . ?
C64 N5 Re6 122.6(3) . . ?
C64 N5 C60 116.1(4) . . ?
C50 N6 Re5 122.7(3) . . ?
C50 N6 C54 114.8(4) . . ?
C54 N6 Re5 122.5(3) . . ?
N1 C10 H10 118.2 . . ?
N1 C10 C11 123.6(4) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 122.0(4) . . ?
C13 C12 C11 115.5(3) . . ?
C13 C12 C15 122.6(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 123.3(4) . . ?
N1 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C12 110.7(5) . . ?
C16 C15 C17 110.8(9) . . ?
C16 C15 C18 108.1(7) . . ?
C17 C15 C12 107.8(5) . . ?
C17 C15 C18 106.5(7) . . ?
C18 C15 C12 112.8(5) . . ?
C17A C15 C12 107.5(6) . . ?
C17A C15 C18A 115.2(12) . . ?
C17A C15 C16A 108.1(10) . . ?
C18A C15 C12 107.5(6) . . ?
C18A C15 C16A 107.3(10) . . ?
C16A C15 C12 111.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C20 H20 118.6 . . ?
N2 C20 C21 122.9(4) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C25 119.4(3) . . ?
C23 C22 C21 115.1(4) . . ?
C23 C22 C25 125.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
N2 C24 C23 122.6(4) . . ?
N2 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C22 C25 C26 109.3(4) . . ?
C22 C25 C27 111.8(4) . . ?
C22 C25 C28 107.8(4) . . ?
C26 C25 C28 109.0(4) . . ?
C27 C25 C26 109.9(4) . . ?
C27 C25 C28 109.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C30 H30 118.3 . . ?
N3 C30 C31 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 115.2(4) . . ?
C31 C32 C35 121.4(4) . . ?
C33 C32 C35 123.4(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
N3 C34 C33 123.5(4) . . ?
N3 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C32 C35 C37 109.7(4) . . ?
C36 C35 C32 109.3(4) . . ?
C36 C35 C37 105.4(5) . . ?
C36 C35 C38 114.3(5) . . ?
C38 C35 C32 111.7(4) . . ?
C38 C35 C37 106.1(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C40 H40 118.3 . . ?
N4 C40 C41 123.4(3) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C45 119.8(3) . . ?
C43 C42 C41 115.7(3) . . ?
C43 C42 C45 124.5(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
N4 C44 C43 122.8(4) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C42 C45 C46 108.3(3) . . ?
C42 C45 C47 109.2(4) . . ?
C47 C45 C46 109.3(4) . . ?
C48 C45 C42 111.2(3) . . ?
C48 C45 C46 109.8(4) . . ?
C48 C45 C47 109.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C50 H50 117.9 . . ?
N6 C50 C51 124.2(4) . . ?
C51 C50 H50 117.9 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(4) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 114.0(4) . . ?
C51 C52 C55 121.8(4) . . ?
C53 C52 C55 124.2(4) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(4) . . ?
C54 C53 H53 119.0 . . ?
N6 C54 C53 123.3(4) . . ?
N6 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C52 C55 C57 107.4(5) . . ?
C52 C55 C57A 109.4(14) . . ?
C52 C55 C58A 99.6(17) . . ?
C56 C55 C52 110.7(4) . . ?
C56 C55 C57 106.5(6) . . ?
C58 C55 C52 112.4(4) . . ?
C58 C55 C56 112.0(5) . . ?
C58 C55 C57 107.6(5) . . ?
C56A C55 C52 115.0(17) . . ?
C56A C55 C57A 113.4(14) . . ?
C56A C55 C58A 111.2(14) . . ?
C57A C55 C58A 107.1(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C60 H60 118.4 . . ?
N5 C60 C61 123.2(4) . . ?
C61 C60 H60 118.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(4) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C65 121.9(4) . . ?
C63 C62 C61 115.1(4) . . ?
C63 C62 C65 123.0(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
N5 C64 C63 123.6(4) . . ?
N5 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C62 C65 C67 105.6(8) . . ?
C62 C65 C66A 107.5(12) . . ?
C62 C65 C68A 109.4(8) . . ?
C66 C65 C62 112.7(10) . . ?
C66 C65 C67 107.6(9) . . ?
C66 C65 C68 110.5(9) . . ?
C68 C65 C62 113.5(8) . . ?
C68 C65 C67 106.4(7) . . ?
C68A C65 C66A 106.2(10) . . ?
C67A C65 C62 111.6(13) . . ?
C67A C65 C66A 110.5(12) . . ?
C67A C65 C68A 111.4(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2A C4A C3A 174.6(8) . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C4A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55 C58A H58D 109.5 . . ?
C55 C58A H58E 109.5 . . ?
C55 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C65 C66A H66D 109.5 . . ?
C65 C66A H66E 109.5 . . ?
C65 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65 C68A H68D 109.5 . . ?
C65 C68A H68E 109.5 . . ?
C65 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C65 C67A H67D 109.5 . . ?
C65 C67A H67E 109.5 . . ?
C65 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
N7 C3 C4 171(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N8 C1 C2 159(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C5 C6 171.9(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 Re2 2.5962(2) . ?
Re1 Re2 2.6012(2) 2_677 ?
Re1 Re3 2.6074(2) . ?
Re1 Mo2 2.6012(2) 2_677 ?
Re1 Mo3 2.6090(2) 2_677 ?
Re1 S1 2.4178(9) . ?
Re1 S2 2.4155(9) . ?
Re1 S3 2.4174(9) . ?
Re1 S4 2.4192(9) . ?
Re1 N1 2.227(3) . ?
Re2 Re1 2.6012(2) 2_677 ?
Re2 Re3 2.6031(2) 2_677 ?
Re2 Mo1 2.6012(2) 2_677 ?
Re2 Mo3 2.6031(2) 2_677 ?
Re2 S1 2.4258(9) 2_677 ?
Re2 S2 2.4295(9) . ?
Re2 S3 2.4212(9) . ?
Re2 S4 2.4295(9) 2_677 ?
Re2 N2 2.205(3) . ?
Re3 Re1 2.6090(2) 2_677 ?
Re3 Re2 2.6031(2) 2_677 ?
Re3 Mo2 2.6031(2) 2_677 ?
Re3 S1 2.4234(9) . ?
Re3 S2 2.4242(9) . ?
Re3 S3 2.4262(9) 2_677 ?
Re3 S4 2.4335(9) 2_677 ?
Re3 N3 2.229(3) . ?
Re4 Re5 2.6013(2) 2_566 ?
Re4 Re5 2.6000(2) . ?
Re4 Re6 2.6036(2) 2_566 ?
Re4 Mo5 2.6013(2) 2_566 ?
Re4 Mo6 2.6036(2) 2_566 ?
Re4 S5 2.4225(9) . ?
Re4 S6 2.4240(9) . ?
Re4 S7 2.4219(9) . ?
Re4 S8 2.4259(9) . ?
Re4 N4 2.212(3) . ?
Re5 Re4 2.6013(2) 2_566 ?
Re5 Re6 2.6063(2) . ?
Re5 Re6 2.6106(3) 2_566 ?
Re5 Mo4 2.6013(2) 2_566 ?
Re5 S5 2.4329(9) 2_566 ?
Re5 S6 2.4130(9) . ?
Re5 S7 2.4250(9) . ?
Re5 S8 2.4260(9) 2_566 ?
Re5 N6 2.222(3) . ?
Re6 Re4 2.6036(2) 2_566 ?
Re6 Re5 2.6106(3) 2_566 ?
Re6 Mo4 2.6036(2) 2_566 ?
Re6 S5 2.4184(9) . ?
Re6 S6 2.4289(9) . ?
Re6 S7 2.4238(9) 2_566 ?
Re6 S8 2.4233(9) 2_566 ?
Re6 N5 2.231(3) . ?
S1 Re2 2.4258(9) 2_677 ?
S1 Mo2 2.4258(9) 2_677 ?
S3 Re3 2.4262(9) 2_677 ?
S3 Mo3 2.4262(9) 2_677 ?
S4 Re2 2.4295(9) 2_677 ?
S4 Re3 2.4334(9) 2_677 ?
S4 Mo2 2.4295(9) 2_677 ?
S4 Mo3 2.4334(9) 2_677 ?
S5 Re5 2.4329(9) 2_566 ?
S5 Mo5 2.4329(9) 2_566 ?
S7 Re6 2.4238(9) 2_566 ?
S7 Mo6 2.4238(9) 2_566 ?
S8 Re5 2.4261(9) 2_566 ?
S8 Re6 2.4233(9) 2_566 ?
S8 Mo5 2.4261(9) 2_566 ?
S8 Mo6 2.4233(9) 2_566 ?
N1 C10 1.341(5) . ?
N1 C14 1.339(5) . ?
N2 C20 1.347(5) . ?
N2 C24 1.335(5) . ?
N3 C30 1.331(5) . ?
N3 C34 1.331(5) . ?
N4 C40 1.341(5) . ?
N4 C44 1.337(5) . ?
N5 C60 1.339(5) . ?
N5 C64 1.331(5) . ?
N6 C50 1.318(5) . ?
N6 C54 1.318(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 C13 1.382(6) . ?
C12 C15 1.530(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.495(10) . ?
C15 C17 1.525(10) . ?
C15 C18 1.525(9) . ?
C15 C17A 1.487(12) . ?
C15 C18A 1.521(13) . ?
C15 C16A 1.527(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 C23 1.382(6) . ?
C22 C25 1.518(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.534(6) . ?
C25 C27 1.519(6) . ?
C25 C28 1.548(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(6) . ?
C32 C33 1.386(6) . ?
C32 C35 1.538(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.488(8) . ?
C35 C37 1.567(8) . ?
C35 C38 1.495(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 C43 1.379(6) . ?
C42 C45 1.531(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.536(6) . ?
C45 C47 1.533(6) . ?
C45 C48 1.530(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.376(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(6) . ?
C52 C53 1.363(6) . ?
C52 C55 1.535(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.508(7) . ?
C55 C57 1.559(9) . ?
C55 C58 1.478(7) . ?
C55 C56A 1.486(18) . ?
C55 C57A 1.553(18) . ?
C55 C58A 1.585(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.371(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(6) . ?
C62 C63 1.383(6) . ?
C62 C65 1.534(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.504(13) . ?
C65 C67 1.571(12) . ?
C65 C68 1.523(11) . ?
C65 C66A 1.580(14) . ?
C65 C68A 1.567(13) . ?
C65 C67A 1.482(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C4A C3A 1.419(9) . ?
C4A N2A 1.121(8) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
N7 C3 1.126(8) . ?
C3 C4 1.441(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N8 C1 1.106(9) . ?
C1 C2 1.460(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N9 C5 1.126(8) . ?
C5 C6 1.455(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
