#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:12:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248262.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_7248262
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 Mo1.5 N3 Re1.5 S4), 2.584(C2 H3 N)'
_chemical_formula_sum            'C59.17 H85.75 Mo3 N8.59 Re3 S8'
_chemical_formula_weight         2020.18
_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                105.271(3)
_cell_angle_beta                 103.906(3)
_cell_angle_gamma                100.383(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3459(11)
_cell_length_b                   15.5318(13)
_cell_length_c                   18.3357(14)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.32
_cell_volume                     3694.1(5)
_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 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.610
_diffrn_reflns_theta_min         1.514
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.7669.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         20697
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0408
_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)+(0.0316P)²+1.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14973
_reflns_number_total             20697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap738
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_database_code               7248262
_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   0.895
_shelx_estimated_absorpt_t_min   0.505
_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
 C5-C6
 1.456 with sigma of 0.01
 C1-C2
 1.456 with sigma of 0.01
 C3-N7
 1.137 with sigma of 0.01
 C6-N9
 2.593 with sigma of 0.02
 C2-N8
 2.593 with sigma of 0.02
 C3-C4
 1.456 with sigma of 0.01
 C4-N7
 2.593 with sigma of 0.02
 C67A-C65 = C67-C65 = C66A-C65 = C66-C65 = C68A-C65 = C68-C65
 1.54 with sigma of 0.02
 C1-N8
 1.137 with sigma of 0.01
 C56A-C55 = C56-C55 = C58A-C55 = C58-C55 = C57A-C55 = C57-C55
 1.54 with sigma of 0.02
 C5-N9
 1.137 with sigma of 0.01
 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
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
N7 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
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
 C65, C66, C67, C68
 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, C66A, C68A, C67A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C3, C4
 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)]=3 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 0.50664(2) 0.93587(2) 0.90127(2) 0.01956(9) Uani 0.5143(14) 1 d . . P . .
Re2 Re 0.38506(2) 0.91437(2) 0.98390(2) 0.02008(9) Uani 0.5031(14) 1 d . . P . .
Re3 Re 0.57360(2) 0.93010(2) 1.04626(2) 0.02060(9) Uani 0.4783(14) 1 d . . P . .
Re4 Re 0.12102(2) 0.50246(2) 0.56445(2) 0.02124(9) Uani 0.5073(14) 1 d . . P . .
Re5 Re 0.00644(2) 0.39836(2) 0.42369(2) 0.02063(9) Uani 0.5197(14) 1 d . . P . .
Re6 Re -0.06435(2) 0.42184(2) 0.54460(2) 0.02162(9) Uani 0.4773(14) 1 d . . P .
.
Mo1 Mo 0.50664(2) 0.93587(2) 0.90127(2) 0.01956(9) Uani 0.4857(14) 1 d . . P . .
Mo2 Mo 0.38506(2) 0.91437(2) 0.98390(2) 0.02008(9) Uani 0.4969(14) 1 d . . P . .
Mo3 Mo 0.57360(2) 0.93010(2) 1.04626(2) 0.02060(9) Uani 0.5217(14) 1 d . . P . .
Mo4 Mo 0.12102(2) 0.50246(2) 0.56445(2) 0.02124(9) Uani 0.4927(14) 1 d . . P . .
Mo5 Mo 0.00644(2) 0.39836(2) 0.42369(2) 0.02063(9) Uani 0.4803(14) 1 d . . P . .
Mo6 Mo -0.06435(2) 0.42184(2) 0.54460(2) 0.02162(9) Uani 0.5227(14) 1 d . . P .
.
S1 S 0.68106(9) 0.95562(10) 0.96617(8) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.46795(9) 0.79698(9) 0.93624(8) 0.0258(3) Uani 1 1 d . . . . .
S3 S 0.33126(9) 0.92543(10) 0.85099(7) 0.0268(3) Uani 1 1 d . . . . .
S4 S 0.54533(9) 1.08432(10) 0.88039(8) 0.0266(3) Uani 1 1 d . . . . .
S5 S 0.04701(9) 0.52309(10) 0.67178(7) 0.0273(3) Uani 1 1 d . . . . .
S6 S 0.05937(10) 0.33569(10) 0.52971(8) 0.0279(3) Uani 1 1 d . . . . .
S7 S 0.17790(9) 0.48055(10) 0.44781(8) 0.0275(3) Uani 1 1 d . . . . .
S8 S 0.16569(9) 0.66860(10) 0.58955(8) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.5142(3) 0.8595(3) 0.7820(2) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.8098(3) 0.9616(2) 0.0257(10) Uani 1 1 d . . . . .
N3 N 0.6614(3) 0.8467(3) 1.1017(3) 0.0293(10) Uani 1 1 d . . . . .
N4 N 0.2673(3) 0.5114(3) 0.6445(3) 0.0270(10) Uani 1 1 d . . . . .
N5 N -0.1440(3) 0.3287(3) 0.5973(3) 0.0303(10) Uani 1 1 d . . . . .
N6 N 0.0137(3) 0.2743(3) 0.3327(3) 0.0281(10) Uani 1 1 d . . . . .
C10 C 0.4373(4) 0.7912(5) 0.7295(3) 0.0443(17) Uani 1 1 d . . . . .
H10 H 0.3790 0.7747 0.7441 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4397(5) 0.7440(5) 0.6555(4) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.3827 0.6968 0.6203 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5207(4) 0.7627(4) 0.6310(3) 0.0288(12) Uani 1 1 d . . . . .
C13 C 0.5998(4) 0.8314(5) 0.6859(4) 0.0498(19) Uani 1 1 d . . . . .
H13 H 0.6593 0.8484 0.6730 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5935(4) 0.8753(5) 0.7589(4) 0.0499(19) Uani 1 1 d . . . . .
H14 H 0.6508 0.9207 0.7957 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5251(4) 0.7084(5) 0.5494(3) 0.0431(15) Uani 1 1 d D U . . .
C16 C 0.4294(10) 0.6989(17) 0.4857(8) 0.081(5) Uani 0.583(18) 1 d D U P A 1
H16A H 0.3722 0.6675 0.4978 0.121 Uiso 0.583(18) 1 calc R U P A 1
H16B H 0.4232 0.7604 0.4846 0.121 Uiso 0.583(18) 1 calc R U P A 1
H16C H 0.4315 0.6626 0.4338 0.121 Uiso 0.583(18) 1 calc R U P A 1
C17 C 0.5346(19) 0.6118(10) 0.5500(11) 0.091(6) Uani 0.583(18) 1 d D U P A 1
H17A H 0.4782 0.5807 0.5633 0.137 Uiso 0.583(18) 1 calc R U P A 1
H17B H 0.5348 0.5755 0.4975 0.137 Uiso 0.583(18) 1 calc R U P A 1
H17C H 0.5968 0.6173 0.5897 0.137 Uiso 0.583(18) 1 calc R U P A 1
C18 C 0.6125(10) 0.7574(10) 0.5289(8) 0.056(4) Uani 0.583(18) 1 d D U P A 1
H18A H 0.6748 0.7642 0.5691 0.084 Uiso 0.583(18) 1 calc R U P A 1
H18B H 0.6136 0.7208 0.4767 0.084 Uiso 0.583(18) 1 calc R U P A 1
H18C H 0.6053 0.8185 0.5275 0.084 Uiso 0.583(18) 1 calc R U P A 1
C20 C 0.2112(4) 0.7352(4) 0.8965(3) 0.0367(14) Uani 1 1 d . . . . .
H20 H 0.2513 0.7247 0.8624 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1213(4) 0.6738(4) 0.8772(3) 0.0350(14) Uani 1 1 d . . . . .
H21 H 0.1008 0.6221 0.8302 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0590(4) 0.6847(4) 0.9244(3) 0.0296(12) Uani 1 1 d . . . . .
C23 C 0.0972(4) 0.7602(4) 0.9928(3) 0.0376(14) Uani 1 1 d . . . . .
H23 H 0.0595 0.7710 1.0288 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1882(4) 0.8196(4) 1.0097(3) 0.0309(12) Uani 1 1 d . . . . .
H24 H 0.2120 0.8702 1.0577 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0418(4) 0.6171(4) 0.8986(4) 0.0370(14) Uani 1 1 d . . . . .
C26 C -0.0284(6) 0.5193(5) 0.8846(5) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.0019 0.5044 0.8419 0.094 Uiso 1 1 calc R U . . .
H26B H -0.0934 0.4752 0.8694 0.094 Uiso 1 1 calc R U . . .
H26C H 0.0147 0.5155 0.9333 0.094 Uiso 1 1 calc R U . . .
C27 C -0.0965(5) 0.6369(5) 0.9612(4) 0.060(2) Uani 1 1 d . . . . .
H27A H -0.1616 0.5919 0.9422 0.089 Uiso 1 1 calc R U . . .
H27B H -0.1058 0.6994 0.9704 0.089 Uiso 1 1 calc R U . . .
H27C H -0.0572 0.6319 1.0109 0.089 Uiso 1 1 calc R U . . .
C28 C -0.1042(4) 0.6248(6) 0.8209(4) 0.059(2) Uani 1 1 d . . . . .
H28A H -0.0695 0.6126 0.7808 0.089 Uiso 1 1 calc R U . . .
H28B H -0.1138 0.6872 0.8302 0.089 Uiso 1 1 calc R U . . .
H28C H -0.1690 0.5795 0.8020 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6962(4) 0.7825(4) 1.0588(4) 0.0362(14) Uani 1 1 d . . . . .
H30 H 0.6847 0.7746 1.0040 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7474(5) 0.7279(5) 1.0907(4) 0.0435(16) Uani 1 1 d . . . . .
H31 H 0.7698 0.6834 1.0575 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7670(5) 0.7365(5) 1.1697(4) 0.0419(15) Uani 1 1 d . . . . .
C33 C 0.7321(6) 0.8037(6) 1.2138(4) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.7433 0.8135 1.2689 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6819(5) 0.8556(5) 1.1780(4) 0.0450(17) Uani 1 1 d . . . . .
H34 H 0.6600 0.9014 1.2102 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8229(6) 0.6747(6) 1.2055(5) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.9298(6) 0.7033(7) 1.2117(7) 0.103(4) Uani 1 1 d . . . . .
H36A H 0.9630 0.7592 1.2575 0.155 Uiso 1 1 calc R U . . .
H36B H 0.9361 0.7159 1.1633 0.155 Uiso 1 1 calc R U . . .
H36C H 0.9610 0.6536 1.2185 0.155 Uiso 1 1 calc R U . . .
C37 C 0.7850(7) 0.5721(6) 1.1487(6) 0.095(3) Uani 1 1 d . . . . .
H37A H 0.7960 0.5694 1.0975 0.143 Uiso 1 1 calc R U . . .
H37B H 0.7138 0.5493 1.1406 0.143 Uiso 1 1 calc R U . . .
H37C H 0.8214 0.5337 1.1724 0.143 Uiso 1 1 calc R U . . .
C38 C 0.8022(9) 0.6688(7) 1.2796(5) 0.109(4) Uani 1 1 d . . . . .
H38A H 0.8188 0.6140 1.2904 0.163 Uiso 1 1 calc R U . . .
H38B H 0.7316 0.6641 1.2736 0.163 Uiso 1 1 calc R U . . .
H38C H 0.8426 0.7242 1.3237 0.163 Uiso 1 1 calc R U . . .
C40 C 0.3027(4) 0.5716(4) 0.7178(3) 0.0343(14) Uani 1 1 d . . . . .
H40 H 0.2617 0.6088 0.7358 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3945(4) 0.5831(4) 0.7686(3) 0.0376(15) Uani 1 1 d . . . . .
H41 H 0.4154 0.6276 0.8200 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4579(4) 0.5305(4) 0.7458(3) 0.0340(13) Uani 1 1 d . . . . .
C43 C 0.4206(4) 0.4677(5) 0.6705(4) 0.0414(16) Uani 1 1 d . . . . .
H43 H 0.4602 0.4298 0.6511 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3262(4) 0.4585(4) 0.6224(3) 0.0391(15) Uani 1 1 d . . . . .
H44 H 0.3023 0.4128 0.5715 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5619(4) 0.5482(5) 0.8015(4) 0.0416(16) Uani 1 1 d . . . . .
C46 C 0.6226(4) 0.6445(5) 0.8128(5) 0.060(2) Uani 1 1 d . . . . .
H46A H 0.6277 0.6487 0.7614 0.089 Uiso 1 1 calc R U . . .
H46B H 0.6894 0.6561 0.8491 0.089 Uiso 1 1 calc R U . . .
H46C H 0.5898 0.6905 0.8351 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5532(5) 0.5432(6) 0.8822(4) 0.061(2) Uani 1 1 d . . . . .
H47A H 0.5252 0.5929 0.9056 0.091 Uiso 1 1 calc R U . . .
H47B H 0.6192 0.5503 0.9176 0.091 Uiso 1 1 calc R U . . .
H47C H 0.5095 0.4833 0.8749 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6138(4) 0.4751(5) 0.7690(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.5759 0.4138 0.7646 0.086 Uiso 1 1 calc R U . . .
H48B H 0.6812 0.4889 0.8051 0.086 Uiso 1 1 calc R U . . .
H48C H 0.6176 0.4760 0.7165 0.086 Uiso 1 1 calc R U . . .
C50 C -0.0649(4) 0.2221(5) 0.2724(4) 0.0437(17) Uani 1 1 d . . . . .
H50 H -0.1254 0.2401 0.2668 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0633(4) 0.1432(4) 0.2174(4) 0.0450(17) Uani 1 1 d . . . . .
H51 H -0.1223 0.1094 0.1752 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0193(4) 0.1120(4) 0.2215(3) 0.0340(13) Uani 1 1 d . . . . .
C53 C 0.1006(5) 0.1675(6) 0.2831(5) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.1622 0.1515 0.2892 0.094 Uiso 1 1 calc R U . . .
C54 C 0.0950(5) 0.2458(6) 0.3365(5) 0.072(3) Uani 1 1 d . . . . .
H54 H 0.1535 0.2815 0.3786 0.087 Uiso 1 1 calc R U . . .
C55 C 0.0208(4) 0.0233(5) 0.1619(4) 0.0517(18) Uani 1 1 d D U . . .
C56 C -0.0604(7) -0.0021(9) 0.0851(6) 0.094(4) Uani 0.801(10) 1 d D U P B 1
H56A H -0.1243 -0.0030 0.0957 0.141 Uiso 0.801(10) 1 calc R U P B 1
H56B H -0.0469 0.0435 0.0583 0.141 Uiso 0.801(10) 1 calc R U P B 1
H56C H -0.0630 -0.0634 0.0511 0.141 Uiso 0.801(10) 1 calc R U P B 1
C57 C -0.0049(9) -0.0552(7) 0.1980(7) 0.096(4) Uani 0.801(10) 1 d D U P B 1
H57A H -0.0705 -0.0585 0.2058 0.144 Uiso 0.801(10) 1 calc R U P B 1
H57B H -0.0056 -0.1144 0.1616 0.144 Uiso 0.801(10) 1 calc R U P B 1
H57C H 0.0453 -0.0420 0.2491 0.144 Uiso 0.801(10) 1 calc R U P B 1
C58 C 0.1187(6) 0.0261(7) 0.1511(5) 0.062(3) Uani 0.801(10) 1 d D U P B 1
H58A H 0.1689 0.0430 0.2029 0.092 Uiso 0.801(10) 1 calc R U P B 1
H58B H 0.1185 -0.0348 0.1179 0.092 Uiso 0.801(10) 1 calc R U P B 1
H58C H 0.1346 0.0721 0.1251 0.092 Uiso 0.801(10) 1 calc R U P B 1
C60 C -0.1742(4) 0.3644(5) 0.6604(3) 0.0399(15) Uani 1 1 d . . . . .
H60 H -0.1570 0.4296 0.6841 0.048 Uiso 1 1 calc R U . . .
C61 C -0.2286(5) 0.3104(5) 0.6915(4) 0.0443(16) Uani 1 1 d . . . . .
H61 H -0.2471 0.3387 0.7365 0.053 Uiso 1 1 calc R U . . .
C62 C -0.2573(5) 0.2143(5) 0.6579(4) 0.0442(16) Uani 1 1 d . . . . .
C63 C -0.2237(5) 0.1799(5) 0.5956(4) 0.0511(18) Uani 1 1 d . . . . .
H63 H -0.2384 0.1149 0.5713 0.061 Uiso 1 1 calc R U . . .
C64 C -0.1688(5) 0.2381(4) 0.5675(4) 0.0420(15) Uani 1 1 d . . . . .
H64 H -0.1474 0.2111 0.5236 0.050 Uiso 1 1 calc R U . . .
C65 C -0.3196(5) 0.1538(5) 0.6927(4) 0.0622(19) Uani 1 1 d D U . . .
C66 C -0.4142(11) 0.1826(14) 0.6975(11) 0.064(5) Uani 0.584(7) 1 d D U P C 1
H66A H -0.3974 0.2489 0.7265 0.096 Uiso 0.584(7) 1 calc R U P C 1
H66B H -0.4580 0.1700 0.6438 0.096 Uiso 0.584(7) 1 calc R U P C 1
H66C H -0.4481 0.1476 0.7252 0.096 Uiso 0.584(7) 1 calc R U P C 1
C67 C -0.2506(14) 0.1729(12) 0.7805(8) 0.068(4) Uani 0.584(7) 1 d D U P C 1
H67A H -0.1892 0.1545 0.7784 0.101 Uiso 0.584(7) 1 calc R U P C 1
H67B H -0.2344 0.2388 0.8103 0.101 Uiso 0.584(7) 1 calc R U P C 1
H67C H -0.2859 0.1369 0.8070 0.101 Uiso 0.584(7) 1 calc R U P C 1
C68 C -0.3394(13) 0.0506(10) 0.6480(10) 0.089(5) Uani 0.584(7) 1 d D U P C 1
H68A H -0.2762 0.0357 0.6466 0.134 Uiso 0.584(7) 1 calc R U P C 1
H68B H -0.3724 0.0139 0.6751 0.134 Uiso 0.584(7) 1 calc R U P C 1
H68C H -0.3824 0.0363 0.5936 0.134 Uiso 0.584(7) 1 calc R U P C 1
C4A C 0.6909(8) 0.3738(7) 0.9387(6) 0.089(3) Uiso 1 1 d . . . . .
C3A C 0.6007(8) 0.3366(8) 0.9504(7) 0.120(4) Uiso 1 1 d . . . . .
H3AA H 0.5583 0.2873 0.9019 0.180 Uiso 1 1 calc R U . . .
H3AB H 0.5666 0.3853 0.9630 0.180 Uiso 1 1 calc R U . . .
H3AC H 0.6143 0.3113 0.9943 0.180 Uiso 1 1 calc R U . . .
N2A N 0.7590(8) 0.3957(8) 0.9189(7) 0.144(4) Uiso 1 1 d . . . . .
C17A C 0.5981(16) 0.6486(17) 0.5645(12) 0.072(6) Uani 0.417(18) 1 d D U P A 2
H17D H 0.5742 0.6073 0.5921 0.108 Uiso 0.417(18) 1 calc R U P A 2
H17E H 0.6025 0.6116 0.5137 0.108 Uiso 0.417(18) 1 calc R U P A 2
H17F H 0.6640 0.6887 0.5972 0.108 Uiso 0.417(18) 1 calc R U P A 2
C18A C 0.554(3) 0.7751(16) 0.5069(15) 0.097(8) Uani 0.417(18) 1 d D U P A 2
H18D H 0.6170 0.8205 0.5402 0.145 Uiso 0.417(18) 1 calc R U P A 2
H18E H 0.5625 0.7411 0.4567 0.145 Uiso 0.417(18) 1 calc R U P A 2
H18F H 0.5021 0.8071 0.4962 0.145 Uiso 0.417(18) 1 calc R U P A 2
C16A C 0.4283(12) 0.6376(16) 0.4990(11) 0.059(5) Uani 0.417(18) 1 d D U P A 2
H16D H 0.4105 0.5949 0.5274 0.089 Uiso 0.417(18) 1 calc R U P A 2
H16E H 0.3757 0.6690 0.4883 0.089 Uiso 0.417(18) 1 calc R U P A 2
H16F H 0.4361 0.6030 0.4488 0.089 Uiso 0.417(18) 1 calc R U P A 2
C56A C -0.0775(19) -0.042(2) 0.115(2) 0.067(9) Uani 0.199(10) 1 d D U P B 2
H56D H -0.0684 -0.0963 0.0788 0.100 Uiso 0.199(10) 1 calc R U P B 2
H56E H -0.1111 -0.0610 0.1511 0.100 Uiso 0.199(10) 1 calc R U P B 2
H56F H -0.1181 -0.0114 0.0845 0.100 Uiso 0.199(10) 1 calc R U P B 2
C57A C 0.096(2) -0.021(2) 0.204(2) 0.072(9) Uani 0.199(10) 1 d D U P B 2
H57D H 0.1592 0.0261 0.2336 0.108 Uiso 0.199(10) 1 calc R U P B 2
H57E H 0.0699 -0.0462 0.2408 0.108 Uiso 0.199(10) 1 calc R U P B 2
H57F H 0.1078 -0.0708 0.1644 0.108 Uiso 0.199(10) 1 calc R U P B 2
C58A C 0.070(3) 0.067(3) 0.107(2) 0.078(9) Uani 0.199(10) 1 d D U P B 2
H58D H 0.1352 0.1102 0.1390 0.117 Uiso 0.199(10) 1 calc R U P B 2
H58E H 0.0794 0.0182 0.0652 0.117 Uiso 0.199(10) 1 calc R U P B 2
H58F H 0.0272 0.1009 0.0826 0.117 Uiso 0.199(10) 1 calc R U P B 2
C66A C -0.3957(15) 0.2065(17) 0.7212(14) 0.058(5) Uani 0.416(7) 1 d D U P C 2
H66D H -0.4364 0.2201 0.6766 0.087 Uiso 0.416(7) 1 calc R U P C 2
H66E H -0.4389 0.1676 0.7407 0.087 Uiso 0.416(7) 1 calc R U P C 2
H66F H -0.3590 0.2644 0.7640 0.087 Uiso 0.416(7) 1 calc R U P C 2
C68A C -0.3857(14) 0.0618(12) 0.6260(11) 0.067(5) Uani 0.416(7) 1 d D U P C 2
H68D H -0.4258 0.0767 0.5819 0.101 Uiso 0.416(7) 1 calc R U P C 2
H68E H -0.3428 0.0246 0.6069 0.101 Uiso 0.416(7) 1 calc R U P C 2
H68F H -0.4297 0.0268 0.6476 0.101 Uiso 0.416(7) 1 calc R U P C 2
C67A C -0.2579(17) 0.1331(16) 0.7605(11) 0.067(6) Uani 0.416(7) 1 d D U P C 2
H67D H -0.3011 0.0947 0.7803 0.100 Uiso 0.416(7) 1 calc R U P C 2
H67E H -0.2111 0.1001 0.7428 0.100 Uiso 0.416(7) 1 calc R U P C 2
H67F H -0.2208 0.1911 0.8031 0.100 Uiso 0.416(7) 1 calc R U P C 2
N7 N 0.7210(17) 0.9469(16) 1.4129(14) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C3 C 0.683(2) 0.9910(19) 1.3815(19) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C4 C 0.6647(19) 1.0692(17) 1.3566(16) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
H4A H 0.6147 1.0469 1.3043 0.275 Uiso 0.584(7) 1 calc R U P C 1
H4B H 0.7266 1.1051 1.3538 0.275 Uiso 0.584(7) 1 calc R U P C 1
H4C H 0.6403 1.1085 1.3950 0.275 Uiso 0.584(7) 1 calc R U P C 1
N8 N 0.745(2) 1.033(3) 1.378(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
C1 C 0.827(2) 1.034(3) 1.403(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
C2 C 0.913(2) 1.016(3) 1.454(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
H2A H 0.9023 0.9486 1.4425 0.275 Uiso 0.416(7) 1 calc R U P C -2
H2B H 0.9201 1.0450 1.5096 0.275 Uiso 0.416(7) 1 calc R U P C -2
H2C H 0.9736 1.0403 1.4420 0.275 Uiso 0.416(7) 1 calc R U P C -2
N9 N 1.1879(16) 1.0593(17) 1.4062(14) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C5 C 1.1237(19) 1.066(2) 1.4338(17) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C6 C 1.0388(18) 1.0787(19) 1.4611(15) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
H6A H 0.9801 1.0285 1.4271 0.275 Uiso 0.584(7) 1 calc R U P C 1
H6B H 1.0263 1.1381 1.4589 0.275 Uiso 0.584(7) 1 calc R U P C 1
H6C H 1.0525 1.0778 1.5159 0.275 Uiso 0.584(7) 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 89.136(13) . 2_677 ?
Re2 Re1 Re3 59.799(11) . . ?
Re2 Re1 Re3 59.869(11) 2_677 . ?
Re2 Re1 Re3 59.739(11) 2_677 2_677 ?
Re2 Re1 Re3 59.934(11) . 2_677 ?
Re2 Re1 Mo2 89.1 . 2_677 ?
Re2 Re1 Mo3 59.739(11) 2_677 2_677 ?
Re2 Re1 Mo3 59.934(11) . 2_677 ?
Re3 Re1 Re3 90.288(12) 2_677 . ?
Mo2 Re1 Re2 0.0 2_677 2_677 ?
Mo2 Re1 Re3 59.869(11) 2_677 . ?
Mo2 Re1 Re3 59.739(11) 2_677 2_677 ?
Mo2 Re1 Mo3 59.739(11) 2_677 2_677 ?
Mo3 Re1 Re3 0.0 2_677 2_677 ?
Mo3 Re1 Re3 90.3 2_677 . ?
S1 Re1 Re2 57.86(3) . 2_677 ?
S1 Re1 Re2 116.83(3) . . ?
S1 Re1 Re3 57.07(3) . . ?
S1 Re1 Re3 117.57(3) . 2_677 ?
S1 Re1 Mo2 57.86(3) . 2_677 ?
S1 Re1 Mo3 117.57(3) . 2_677 ?
S1 Re1 S4 90.49(5) . . ?
S2 Re1 Re2 57.97(3) . . ?
S2 Re1 Re2 116.86(3) . 2_677 ?
S2 Re1 Re3 57.03(3) . . ?
S2 Re1 Re3 117.87(3) . 2_677 ?
S2 Re1 Mo2 116.86(3) . 2_677 ?
S2 Re1 Mo3 117.87(3) . 2_677 ?
S2 Re1 S1 88.89(5) . . ?
S2 Re1 S3 90.69(5) . . ?
S2 Re1 S4 173.80(4) . . ?
S3 Re1 Re2 116.86(4) . 2_677 ?
S3 Re1 Re2 57.83(3) . . ?
S3 Re1 Re3 57.17(3) . 2_677 ?
S3 Re1 Re3 117.60(3) . . ?
S3 Re1 Mo2 116.86(4) . 2_677 ?
S3 Re1 Mo3 57.17(3) . 2_677 ?
S3 Re1 S1 173.51(4) . . ?
S3 Re1 S4 89.23(5) . . ?
S4 Re1 Re2 117.11(3) . . ?
S4 Re1 Re2 57.91(3) . 2_677 ?
S4 Re1 Re3 117.75(3) . . ?
S4 Re1 Re3 57.22(3) . 2_677 ?
S4 Re1 Mo2 57.91(3) . 2_677 ?
S4 Re1 Mo3 57.22(3) . 2_677 ?
N1 Re1 Re2 135.49(11) . . ?
N1 Re1 Re2 135.37(11) . 2_677 ?
N1 Re1 Re3 134.40(11) . 2_677 ?
N1 Re1 Re3 135.31(11) . . ?
N1 Re1 Mo2 135.37(11) . 2_677 ?
N1 Re1 Mo3 134.40(11) . 2_677 ?
N1 Re1 S1 93.53(11) . . ?
N1 Re1 S2 93.52(12) . . ?
N1 Re1 S3 92.96(11) . . ?
N1 Re1 S4 92.68(12) . . ?
Re1 Re2 Re1 90.865(13) . 2_677 ?
Re1 Re2 Re3 60.650(11) . . ?
Re1 Re2 Re3 60.576(10) . 2_677 ?
Re1 Re2 Re3 60.517(12) 2_677 2_677 ?
Re1 Re2 Re3 60.579(11) 2_677 . ?
Re1 Re2 Mo1 90.9 . 2_677 ?
Re3 Re2 Re3 91.152(12) . 2_677 ?
Mo1 Re2 Re1 0.0 2_677 2_677 ?
Mo1 Re2 Re3 60.579(11) 2_677 . ?
Mo1 Re2 Re3 60.517(12) 2_677 2_677 ?
S1 Re2 Re1 117.68(3) 2_677 . ?
S1 Re2 Re1 57.26(3) 2_677 2_677 ?
S1 Re2 Re3 57.13(3) 2_677 2_677 ?
S1 Re2 Re3 117.81(3) 2_677 . ?
S1 Re2 Mo1 57.26(3) 2_677 2_677 ?
S1 Re2 S4 89.70(5) 2_677 2_677 ?
S2 Re2 Re1 57.18(3) . . ?
S2 Re2 Re1 117.65(3) . 2_677 ?
S2 Re2 Re3 57.11(3) . . ?
S2 Re2 Re3 117.73(3) . 2_677 ?
S2 Re2 Mo1 117.65(3) . 2_677 ?
S2 Re2 S1 173.70(5) . 2_677 ?
S2 Re2 S4 90.02(5) . 2_677 ?
S3 Re2 Re1 117.75(4) . 2_677 ?
S3 Re2 Re1 57.35(3) . . ?
S3 Re2 Re3 117.97(3) . . ?
S3 Re2 Re3 57.27(4) . 2_677 ?
S3 Re2 Mo1 117.75(4) . 2_677 ?
S3 Re2 S1 89.74(5) . 2_677 ?
S3 Re2 S2 89.89(5) . . ?
S3 Re2 S4 174.04(5) . 2_677 ?
S4 Re2 Re1 117.95(3) 2_677 . ?
S4 Re2 Re1 57.27(4) 2_677 2_677 ?
S4 Re2 Re3 57.34(3) 2_677 . ?
S4 Re2 Re3 117.76(4) 2_677 2_677 ?
S4 Re2 Mo1 57.27(4) 2_677 2_677 ?
N2 Re2 Re1 135.74(11) . 2_677 ?
N2 Re2 Re1 133.39(11) . . ?
N2 Re2 Re3 134.83(12) . . ?
N2 Re2 Re3 134.00(11) . 2_677 ?
N2 Re2 Mo1 135.74(11) . 2_677 ?
N2 Re2 S1 93.61(11) . 2_677 ?
N2 Re2 S2 92.69(11) . . ?
N2 Re2 S3 91.85(11) . . ?
N2 Re2 S4 94.11(11) . 2_677 ?
Re1 Re3 Mo1 0.000(12) 2_677 2_677 ?
Re2 Re3 Re1 59.683(11) . 2_677 ?
Re2 Re3 Re1 59.490(11) 2_677 2_677 ?
Re2 Re3 Re2 88.847(12) . 2_677 ?
Re2 Re3 Mo1 59.683(11) . 2_677 ?
Re2 Re3 Mo1 59.490(11) 2_677 2_677 ?
Re2 Re3 Mo2 88.8 . 2_677 ?
Mo2 Re3 Re1 59.490(11) 2_677 2_677 ?
Mo2 Re3 Re2 0.0 2_677 2_677 ?
Mo2 Re3 Mo1 59.490(11) 2_677 2_677 ?
S1 Re3 Re1 117.23(4) . 2_677 ?
S1 Re3 Re2 116.63(3) . . ?
S1 Re3 Re2 57.78(3) . 2_677 ?
S1 Re3 Mo1 117.23(4) . 2_677 ?
S1 Re3 Mo2 57.78(3) . 2_677 ?
S1 Re3 S3 90.38(5) . 2_677 ?
S1 Re3 S4 173.16(5) . 2_677 ?
S2 Re3 Re1 117.51(3) . 2_677 ?
S2 Re3 Re2 57.87(3) . . ?
S2 Re3 Re2 116.58(4) . 2_677 ?
S2 Re3 Mo1 117.51(3) . 2_677 ?
S2 Re3 Mo2 116.58(4) . 2_677 ?
S2 Re3 S1 88.90(4) . . ?
S2 Re3 S3 173.15(5) . 2_677 ?
S2 Re3 S4 90.83(5) . 2_677 ?
S3 Re3 Re1 57.06(3) 2_677 2_677 ?
S3 Re3 Re2 57.63(3) 2_677 2_677 ?
S3 Re3 Re2 116.70(3) 2_677 . ?
S3 Re3 Mo1 57.06(3) 2_677 2_677 ?
S3 Re3 Mo2 57.63(3) 2_677 2_677 ?
S3 Re3 S4 89.07(5) 2_677 2_677 ?
S4 Re3 Re1 57.09(4) 2_677 2_677 ?
S4 Re3 Re2 57.85(3) 2_677 . ?
S4 Re3 Re2 116.54(4) 2_677 2_677 ?
S4 Re3 Mo1 57.09(4) 2_677 2_677 ?
S4 Re3 Mo2 116.54(4) 2_677 2_677 ?
N3 Re3 Re1 135.04(11) . 2_677 ?
N3 Re3 Re2 135.64(12) . 2_677 ?
N3 Re3 Re2 135.51(12) . . ?
N3 Re3 Mo1 135.04(11) . 2_677 ?
N3 Re3 Mo2 135.64(12) . 2_677 ?
N3 Re3 S1 93.53(12) . . ?
N3 Re3 S2 93.41(13) . . ?
N3 Re3 S3 93.44(13) . 2_677 ?
N3 Re3 S4 93.31(12) . 2_677 ?
Re5 Re4 Re5 90.263(12) . 2_566 ?
Re5 Re4 Re6 60.440(12) . 2_566 ?
Re5 Re4 Re6 60.243(11) 2_566 2_566 ?
Re5 Re4 Re6 60.352(12) 2_566 . ?
Re5 Re4 Re6 60.215(11) . . ?
Re5 Re4 Mo5 90.3 . 2_566 ?
Re5 Re4 Mo6 60.243(11) 2_566 2_566 ?
Re5 Re4 Mo6 60.440(12) . 2_566 ?
Re6 Re4 Re6 90.820(12) 2_566 . ?
Mo5 Re4 Re5 0.0 2_566 2_566 ?
Mo5 Re4 Re6 60.243(11) 2_566 2_566 ?
Mo5 Re4 Re6 60.352(12) 2_566 . ?
Mo5 Re4 Mo6 60.243(11) 2_566 2_566 ?
Mo6 Re4 Re6 90.8 2_566 . ?
Mo6 Re4 Re6 0.0 2_566 2_566 ?
S5 Re4 Re5 117.21(3) . . ?
S5 Re4 Re5 57.86(3) . 2_566 ?
S5 Re4 Re6 57.02(3) . . ?
S5 Re4 Re6 118.07(3) . 2_566 ?
S5 Re4 Mo5 57.86(3) . 2_566 ?
S5 Re4 Mo6 118.07(3) . 2_566 ?
S5 Re4 S6 89.39(5) . . ?
S5 Re4 S7 173.93(4) . . ?
S5 Re4 S8 90.51(5) . . ?
S6 Re4 Re5 57.28(3) . . ?
S6 Re4 Re5 117.65(3) . 2_566 ?
S6 Re4 Re6 117.70(3) . 2_566 ?
S6 Re4 Re6 57.35(3) . . ?
S6 Re4 Mo5 117.65(3) . 2_566 ?
S6 Re4 Mo6 117.70(3) . 2_566 ?
S7 Re4 Re5 57.68(3) . . ?
S7 Re4 Re5 117.39(3) . 2_566 ?
S7 Re4 Re6 117.87(3) . . ?
S7 Re4 Re6 57.18(3) . 2_566 ?
S7 Re4 Mo5 117.39(3) . 2_566 ?
S7 Re4 Mo6 57.18(3) . 2_566 ?
S7 Re4 S6 89.97(5) . . ?
S7 Re4 S8 89.47(5) . . ?
S8 Re4 Re5 117.58(3) . . ?
S8 Re4 Re5 57.47(3) . 2_566 ?
S8 Re4 Re6 57.17(3) . 2_566 ?
S8 Re4 Re6 117.79(3) . . ?
S8 Re4 Mo5 57.47(3) . 2_566 ?
S8 Re4 Mo6 57.17(3) . 2_566 ?
S8 Re4 S6 173.85(4) . . ?
N4 Re4 Re5 132.72(11) . 2_566 ?
N4 Re4 Re5 137.00(11) . . ?
N4 Re4 Re6 133.61(12) . 2_566 ?
N4 Re4 Re6 135.48(12) . . ?
N4 Re4 Mo5 132.72(11) . 2_566 ?
N4 Re4 Mo6 133.61(12) . 2_566 ?
N4 Re4 S5 92.17(11) . . ?
N4 Re4 S6 95.24(12) . . ?
N4 Re4 S7 93.90(11) . . ?
N4 Re4 S8 90.91(12) . . ?
Re4 Re5 Re4 89.737(12) . 2_566 ?
Re4 Re5 Re6 60.002(11) . 2_566 ?
Re4 Re5 Re6 60.057(11) 2_566 . ?
Re4 Re5 Re6 60.200(11) . . ?
Re4 Re5 Re6 60.084(12) 2_566 2_566 ?
Re4 Re5 Mo4 89.7 . 2_566 ?
Re6 Re5 Re6 90.557(12) . 2_566 ?
Mo4 Re5 Re4 0.0 2_566 2_566 ?
Mo4 Re5 Re6 60.057(11) 2_566 . ?
Mo4 Re5 Re6 60.084(12) 2_566 2_566 ?
S5 Re5 Re4 57.41(3) 2_566 2_566 ?
S5 Re5 Re4 116.74(4) 2_566 . ?
S5 Re5 Re6 56.79(3) 2_566 2_566 ?
S5 Re5 Re6 117.42(3) 2_566 . ?
S5 Re5 Mo4 57.41(3) 2_566 2_566 ?
S6 Re5 Re4 117.53(3) . 2_566 ?
S6 Re5 Re4 57.85(3) . . ?
S6 Re5 Re6 117.83(4) . 2_566 ?
S6 Re5 Re6 57.51(3) . . ?
S6 Re5 Mo4 117.53(3) . 2_566 ?
S6 Re5 S5 173.58(5) . 2_566 ?
S6 Re5 S7 90.28(5) . . ?
S6 Re5 S8 89.58(5) . 2_566 ?
S7 Re5 Re4 117.04(4) . 2_566 ?
S7 Re5 Re4 57.59(3) . . ?
S7 Re5 Re6 117.76(3) . . ?
S7 Re5 Re6 56.99(3) . 2_566 ?
S7 Re5 Mo4 117.04(4) . 2_566 ?
S7 Re5 S5 89.08(5) . 2_566 ?
S8 Re5 Re4 57.67(3) 2_566 2_566 ?
S8 Re5 Re4 117.33(3) 2_566 . ?
S8 Re5 Re6 117.73(4) 2_566 2_566 ?
S8 Re5 Re6 57.17(3) 2_566 . ?
S8 Re5 Mo4 57.67(3) 2_566 2_566 ?
S8 Re5 S5 90.35(5) 2_566 2_566 ?
S8 Re5 S7 173.64(5) 2_566 . ?
N6 Re5 Re4 135.41(11) . 2_566 ?
N6 Re5 Re4 134.84(11) . . ?
N6 Re5 Re6 133.80(12) . . ?
N6 Re5 Re6 135.64(12) . 2_566 ?
N6 Re5 Mo4 135.41(11) . 2_566 ?
N6 Re5 S5 94.39(12) . 2_566 ?
N6 Re5 S6 92.03(12) . . ?
N6 Re5 S7 93.69(11) . . ?
N6 Re5 S8 92.66(11) . 2_566 ?
Re4 Re6 Re4 89.178(12) 2_566 . ?
Re4 Re6 Re5 59.585(11) . . ?
Re4 Re6 Re5 59.700(11) 2_566 . ?
Re4 Re6 Mo5 59.560(11) . 2_566 ?
Re4 Re6 Mo5 59.559(11) 2_566 2_566 ?
Re5 Re6 Mo5 89.4 . 2_566 ?
Mo4 Re6 Re4 89.2 2_566 . ?
Mo4 Re6 Re4 0.0 2_566 2_566 ?
Mo4 Re6 Re5 59.700(11) 2_566 . ?
Mo4 Re6 Mo5 59.559(11) 2_566 2_566 ?
S5 Re6 Re4 57.49(3) . . ?
S5 Re6 Re4 117.22(4) . 2_566 ?
S5 Re6 Re5 117.05(3) . . ?
S5 Re6 Mo4 117.22(4) . 2_566 ?
S5 Re6 Mo5 57.71(4) . 2_566 ?
S5 Re6 S6 89.79(5) . . ?
S5 Re6 S7 89.98(5) . 2_566 ?
S5 Re6 S8 173.44(5) . 2_566 ?
S6 Re6 Re4 57.50(4) . . ?
S6 Re6 Re4 116.75(3) . 2_566 ?
S6 Re6 Re5 57.09(3) . . ?
S6 Re6 Mo4 116.75(3) . 2_566 ?
S6 Re6 Mo5 117.02(4) . 2_566 ?
S7 Re6 Re4 117.00(4) 2_566 . ?
S7 Re6 Re4 57.57(3) 2_566 2_566 ?
S7 Re6 Re5 117.24(3) 2_566 . ?
S7 Re6 Mo4 57.57(3) 2_566 2_566 ?
S7 Re6 Mo5 57.48(3) 2_566 2_566 ?
S7 Re6 S6 173.18(5) 2_566 . ?
S7 Re6 S8 90.00(5) 2_566 2_566 ?
S8 Re6 Re4 57.60(4) 2_566 2_566 ?
S8 Re6 Re4 116.93(3) 2_566 . ?
S8 Re6 Re5 57.39(3) 2_566 . ?
S8 Re6 Mo4 57.60(4) 2_566 2_566 ?
S8 Re6 Mo5 117.12(4) 2_566 2_566 ?
S8 Re6 S6 89.46(4) 2_566 . ?
N5 Re6 Re4 136.40(11) . . ?
N5 Re6 Re4 134.42(11) . 2_566 ?
N5 Re6 Re5 135.51(12) . . ?
N5 Re6 Mo4 134.42(11) . 2_566 ?
N5 Re6 Mo5 135.04(12) . 2_566 ?
N5 Re6 S5 93.71(12) . . ?
N5 Re6 S6 94.42(12) . . ?
N5 Re6 S7 92.39(12) . 2_566 ?
N5 Re6 S8 92.85(12) . 2_566 ?
Re1 S1 Re2 64.88(3) . 2_677 ?
Re1 S1 Mo2 64.88(3) . 2_677 ?
Re3 S1 Re1 65.81(3) . . ?
Re3 S1 Re2 65.09(3) . 2_677 ?
Re3 S1 Mo2 65.09(3) . 2_677 ?
Mo2 S1 Re2 0.0 2_677 2_677 ?
Re1 S2 Re2 64.85(4) . . ?
Re1 S2 Re3 65.97(4) . . ?
Re3 S2 Re2 65.02(3) . . ?
Re1 S3 Re2 64.82(3) . . ?
Re1 S3 Re3 65.77(3) . 2_677 ?
Re1 S3 Mo3 65.77(3) . 2_677 ?
Re3 S3 Re2 65.11(3) 2_677 . ?
Mo3 S3 Re2 65.11(3) 2_677 . ?
Mo3 S3 Re3 0.0 2_677 2_677 ?
Re1 S4 Re2 64.83(4) . 2_677 ?
Re1 S4 Re3 65.70(3) . 2_677 ?
Re1 S4 Mo2 64.83(4) . 2_677 ?
Re1 S4 Mo3 65.70(3) . 2_677 ?
Re2 S4 Mo2 0.000(19) 2_677 2_677 ?
Re3 S4 Re2 64.82(3) 2_677 2_677 ?
Re3 S4 Mo2 64.82(3) 2_677 2_677 ?
Mo3 S4 Re2 64.82(3) 2_677 2_677 ?
Mo3 S4 Re3 0.0 2_677 2_677 ?
Mo3 S4 Mo2 64.82(3) 2_677 2_677 ?
Re4 S5 Re5 64.73(3) . 2_566 ?
Re4 S5 Mo5 64.73(3) . 2_566 ?
Re6 S5 Re4 65.50(3) . . ?
Re6 S5 Re5 65.50(3) . 2_566 ?
Re6 S5 Mo5 65.50(3) . 2_566 ?
Mo5 S5 Re5 0.0 2_566 2_566 ?
Re5 S6 Re4 64.87(4) . . ?
Re5 S6 Re6 65.40(4) . . ?
Re6 S6 Re4 65.15(4) . . ?
Re4 S7 Re5 64.73(3) . . ?
Re6 S7 Re4 65.25(3) 2_566 . ?
Re6 S7 Re5 65.53(3) 2_566 . ?
Mo6 S7 Re4 65.25(3) 2_566 . ?
Mo6 S7 Re5 65.53(3) 2_566 . ?
Mo6 S7 Re6 0.0 2_566 2_566 ?
Re5 S8 Re4 64.87(4) 2_566 . ?
Re6 S8 Re4 65.22(4) 2_566 . ?
Re6 S8 Re5 65.44(3) 2_566 2_566 ?
Re6 S8 Mo5 65.44(3) 2_566 2_566 ?
Mo5 S8 Re4 64.87(4) 2_566 . ?
Mo5 S8 Re5 0.0 2_566 2_566 ?
Mo6 S8 Re4 65.22(4) 2_566 . ?
Mo6 S8 Re5 65.44(3) 2_566 2_566 ?
Mo6 S8 Re6 0.0 2_566 2_566 ?
Mo6 S8 Mo5 65.44(3) 2_566 2_566 ?
C10 N1 Re1 121.4(3) . . ?
C14 N1 Re1 123.5(4) . . ?
C14 N1 C10 115.1(5) . . ?
C20 N2 Re2 121.0(3) . . ?
C24 N2 Re2 122.4(4) . . ?
C24 N2 C20 116.5(5) . . ?
C30 N3 Re3 121.8(4) . . ?
C34 N3 Re3 122.8(4) . . ?
C34 N3 C30 115.4(5) . . ?
C40 N4 Re4 121.4(3) . . ?
C40 N4 C44 116.1(5) . . ?
C44 N4 Re4 122.5(4) . . ?
C60 N5 Re6 120.5(4) . . ?
C64 N5 Re6 123.3(4) . . ?
C64 N5 C60 116.1(5) . . ?
C50 N6 Re5 122.2(4) . . ?
C54 N6 Re5 122.6(4) . . ?
C54 N6 C50 115.2(5) . . ?
N1 C10 H10 118.8 . . ?
N1 C10 C11 122.4(5) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 115.0(5) . . ?
C11 C12 C15 122.4(5) . . ?
C13 C12 C15 122.6(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
N1 C14 C13 124.9(6) . . ?
N1 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C12 C15 C17A 106.5(9) . . ?
C16 C15 C12 109.6(7) . . ?
C16 C15 C17 109.0(11) . . ?
C17 C15 C12 108.7(8) . . ?
C18 C15 C12 111.5(6) . . ?
C18 C15 C16 108.1(9) . . ?
C18 C15 C17 109.9(10) . . ?
C18A C15 C12 109.3(11) . . ?
C18A C15 C17A 114.4(15) . . ?
C18A C15 C16A 110.5(13) . . ?
C16A C15 C12 112.8(8) . . ?
C16A C15 C17A 103.2(12) . . ?
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 118.7 . . ?
N2 C20 C21 122.7(5) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C25 119.8(5) . . ?
C23 C22 C21 114.6(5) . . ?
C23 C22 C25 125.6(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
N2 C24 C23 123.0(5) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C22 C25 C26 109.0(5) . . ?
C22 C25 C27 112.0(5) . . ?
C22 C25 C28 108.2(5) . . ?
C26 C25 C27 108.9(6) . . ?
C26 C25 C28 109.6(6) . . ?
C27 C25 C28 109.1(5) . . ?
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 118.5 . . ?
N3 C30 C31 123.1(6) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 115.5(6) . . ?
C31 C32 C35 121.4(6) . . ?
C33 C32 C35 123.1(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 120.0 . . ?
N3 C34 C33 124.8(6) . . ?
N3 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C32 C35 C37 110.5(7) . . ?
C36 C35 C32 109.7(7) . . ?
C36 C35 C37 105.1(7) . . ?
C38 C35 C32 112.0(6) . . ?
C38 C35 C36 115.3(8) . . ?
C38 C35 C37 103.8(8) . . ?
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 118.0 . . ?
N4 C40 C41 123.9(5) . . ?
C41 C40 H40 118.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C45 119.8(5) . . ?
C43 C42 C41 115.1(5) . . ?
C43 C42 C45 125.0(5) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
N4 C44 C43 122.9(5) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C42 C45 C46 109.4(5) . . ?
C42 C45 C47 108.6(5) . . ?
C42 C45 C48 111.0(5) . . ?
C46 C45 C47 108.8(6) . . ?
C46 C45 C48 110.2(5) . . ?
C47 C45 C48 108.7(6) . . ?
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 118.4 . . ?
N6 C50 C51 123.3(5) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(5) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 113.9(5) . . ?
C51 C52 C55 122.5(5) . . ?
C53 C52 C55 123.6(5) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.5(6) . . ?
C54 C53 H53 119.3 . . ?
N6 C54 C53 123.9(6) . . ?
N6 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
C52 C55 C57 105.9(6) . . ?
C52 C55 C57A 108.9(14) . . ?
C52 C55 C58A 98.8(15) . . ?
C56 C55 C52 111.8(6) . . ?
C56 C55 C57 105.5(7) . . ?
C58 C55 C52 112.4(6) . . ?
C58 C55 C56 112.8(7) . . ?
C58 C55 C57 107.9(6) . . ?
C56A C55 C52 115.9(19) . . ?
C56A C55 C57A 114.1(14) . . ?
C56A C55 C58A 110.8(14) . . ?
C57A C55 C58A 106.9(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 118.7 . . ?
N5 C60 C61 122.6(6) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(6) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C65 120.7(6) . . ?
C63 C62 C61 115.3(6) . . ?
C63 C62 C65 124.0(6) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(7) . . ?
C64 C63 H63 119.6 . . ?
N5 C64 C63 124.2(6) . . ?
N5 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C62 C65 C67 104.7(9) . . ?
C62 C65 C66A 108.1(12) . . ?
C62 C65 C68A 110.2(10) . . ?
C66 C65 C62 111.7(11) . . ?
C66 C65 C67 108.6(10) . . ?
C66 C65 C68 112.8(10) . . ?
C68 C65 C62 111.4(9) . . ?
C68 C65 C67 107.3(9) . . ?
C68A C65 C66A 105.3(10) . . ?
C67A C65 C62 112.9(12) . . ?
C67A C65 C66A 109.4(11) . . ?
C67A C65 C68A 110.6(11) . . ?
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 170.7(13) . . ?
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 162(3) . . ?
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 157(4) . . ?
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 174(4) . . ?
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 2.6031(4) . ?
Re1 Re2 2.6082(4) 2_677 ?
Re1 Re3 2.6317(4) 2_677 ?
Re1 Re3 2.6320(4) . ?
Re1 Mo2 2.6082(4) 2_677 ?
Re1 Mo3 2.6317(4) 2_677 ?
Re1 S1 2.4230(12) . ?
Re1 S2 2.4168(14) . ?
Re1 S3 2.4220(12) . ?
Re1 S4 2.4242(15) . ?
Re1 N1 2.234(4) . ?
Re2 Re1 2.6082(4) 2_677 ?
Re2 Re3 2.6149(5) 2_677 ?
Re2 Re3 2.6097(4) . ?
Re2 Mo1 2.6082(4) 2_677 ?
Re2 S1 2.4392(13) 2_677 ?
Re2 S2 2.4380(13) . ?
Re2 S3 2.4347(13) . ?
Re2 S4 2.4416(13) 2_677 ?
Re2 N2 2.215(4) . ?
Re3 Re1 2.6318(4) 2_677 ?
Re3 Re2 2.6150(5) 2_677 ?
Re3 Mo1 2.6318(4) 2_677 ?
Re3 Mo2 2.6150(5) 2_677 ?
Re3 S1 2.4218(13) . ?
Re3 S2 2.4176(14) . ?
Re3 S3 2.4250(14) 2_677 ?
Re3 S4 2.4278(13) 2_677 ?
Re3 N3 2.227(4) . ?
Re4 Re5 2.6065(4) 2_566 ?
Re4 Re5 2.6042(4) . ?
Re4 Re6 2.6205(4) . ?
Re4 Re6 2.6160(4) 2_566 ?
Re4 Mo5 2.6065(4) 2_566 ?
Re4 Mo6 2.6160(4) 2_566 ?
Re4 S5 2.4284(13) . ?
Re4 S6 2.4355(15) . ?
Re4 S7 2.4313(13) . ?
Re4 S8 2.4327(15) . ?
Re4 N4 2.209(4) . ?
Re5 Re4 2.6065(4) 2_566 ?
Re5 Re6 2.6275(5) 2_566 ?
Re5 Re6 2.6209(4) . ?
Re5 Mo4 2.6065(4) 2_566 ?
Re5 S5 2.4408(14) 2_566 ?
Re5 S6 2.4200(14) . ?
Re5 S7 2.4338(13) . ?
Re5 S8 2.4272(13) 2_566 ?
Re5 N6 2.230(4) . ?
Re6 Re4 2.6160(4) 2_566 ?
Re6 Mo4 2.6160(4) 2_566 ?
Re6 Mo5 2.6274(5) 2_566 ?
Re6 S5 2.4156(13) . ?
Re6 S6 2.4313(13) . ?
Re6 S7 2.4207(13) 2_566 ?
Re6 S8 2.4212(13) 2_566 ?
Re6 N5 2.236(5) . ?
S1 Re2 2.4393(13) 2_677 ?
S1 Mo2 2.4393(13) 2_677 ?
S3 Re3 2.4250(14) 2_677 ?
S3 Mo3 2.4250(14) 2_677 ?
S4 Re2 2.4415(13) 2_677 ?
S4 Re3 2.4278(12) 2_677 ?
S4 Mo2 2.4415(13) 2_677 ?
S4 Mo3 2.4278(12) 2_677 ?
S5 Re5 2.4407(14) 2_566 ?
S5 Mo5 2.4407(14) 2_566 ?
S7 Re6 2.4208(13) 2_566 ?
S7 Mo6 2.4208(13) 2_566 ?
S8 Re5 2.4272(13) 2_566 ?
S8 Re6 2.4211(13) 2_566 ?
S8 Mo5 2.4272(13) 2_566 ?
S8 Mo6 2.4211(13) 2_566 ?
N1 C10 1.342(7) . ?
N1 C14 1.311(7) . ?
N2 C20 1.340(7) . ?
N2 C24 1.338(6) . ?
N3 C30 1.348(7) . ?
N3 C34 1.323(7) . ?
N4 C40 1.333(7) . ?
N4 C44 1.339(6) . ?
N5 C60 1.351(7) . ?
N5 C64 1.314(7) . ?
N6 C50 1.323(7) . ?
N6 C54 1.312(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(8) . ?
C12 C13 1.374(8) . ?
C12 C15 1.535(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.529(12) . ?
C15 C17 1.534(13) . ?
C15 C18 1.525(11) . ?
C15 C17A 1.544(15) . ?
C15 C18A 1.511(16) . ?
C15 C16A 1.513(14) . ?
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 1.363(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 C23 1.382(8) . ?
C22 C25 1.510(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.528(9) . ?
C25 C27 1.536(8) . ?
C25 C28 1.537(9) . ?
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 1.370(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(8) . ?
C32 C33 1.390(9) . ?
C32 C35 1.533(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(11) . ?
C35 C37 1.569(12) . ?
C35 C38 1.480(11) . ?
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 1.369(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(7) . ?
C42 C43 1.375(8) . ?
C42 C45 1.523(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.523(10) . ?
C45 C47 1.534(9) . ?
C45 C48 1.536(8) . ?
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 1.374(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(7) . ?
C52 C53 1.367(8) . ?
C52 C55 1.523(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.500(10) . ?
C55 C57 1.563(11) . ?
C55 C58 1.460(9) . ?
C55 C56A 1.482(18) . ?
C55 C57A 1.546(17) . ?
C55 C58A 1.589(18) . ?
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 1.366(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.397(9) . ?
C62 C63 1.364(9) . ?
C62 C65 1.541(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.517(13) . ?
C65 C67 1.593(13) . ?
C65 C68 1.534(13) . ?
C65 C66A 1.583(15) . ?
C65 C68A 1.572(15) . ?
C65 C67A 1.489(15) . ?
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 1.408(13) . ?
C4A N2A 1.147(12) . ?
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 1.134(9) . ?
C3 C4 1.450(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N8 C1 1.147(10) . ?
C1 C2 1.476(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N9 C5 1.160(9) . ?
C5 C6 1.449(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
