A bioinspired hetero-binuclear iron-molybdenum complex supported by tridentate sulfur donors and its catalytic activity toward hydrazine disproportionation.
Xu, Xiang; Du, Ronghuan; Sun, Luyang; Yang, Dawei; Wang, Baomin; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14862–14867; doi:10.1039/d5dt01575h

data_1575757
_publ_section_title
;
 A bioinspired hetero-binuclear iron-molybdenum complex supported by
 tridentate sulfur donors and its catalytic activity toward hydrazine
 disproportionation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14862
_journal_page_last               14867
_journal_paper_doi               10.1039/d5dt01575h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'0.856(C24 H38 Br Fe Mo S3), C24 H20 B, 0.5(C6.909 H10.939 Br0.198 Fe0.288 Mo0.288 S0.864)'
_chemical_formula_sum            'C48 H58 B Br Fe Mo S3'
_chemical_formula_weight         973.63
_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             2024-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                84.038(3)
_cell_angle_beta                 85.377(3)
_cell_angle_gamma                82.441(3)
_cell_formula_units_Z            4
_cell_length_a                   11.5965(9)
_cell_length_b                   11.7420(9)
_cell_length_c                   32.531(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.46
_cell_volume                     4357.3(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            99449
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.757
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         15258
_refine_ls_number_restraints     3175
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+10.3489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11877
_reflns_number_total             15258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01575h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1575754--1575757.cif.'
_cod_original_cell_volume        4357.4(6)
_cod_database_code               1575757
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Restrained distances
 Mo1-S3 \\sim Mo1A-S3A
 with sigma of 0.02
 S1-C21 \\sim S1A-C21A
 with sigma of 0.02
 S2-C24 \\sim S2A-C24A
 with sigma of 0.02
 S3-C22 \\sim S3A-C22A
 with sigma of 0.02
 S3-C23 \\sim S3A-C23A
 with sigma of 0.02
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C15-C20 \\sim C15A-C20A
 with sigma of 0.02
 C12-C17 \\sim C12A-C17A
 with sigma of 0.02
 C14-C19 \\sim C14A-C19A
 with sigma of 0.02
 C13-C18 \\sim C13A-C18A
 with sigma of 0.02
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 Mo1-Br1 \\sim Mo1A-Br1
 with sigma of 0.04
 Mo1-Fe1 \\sim Mo1A-Fe1A
 with sigma of 0.04
 Mo1-S1 \\sim Mo1A-S1A
 with sigma of 0.04
 Mo1-S2 \\sim Mo1A-S2A
 with sigma of 0.04
 Mo1-C11 \\sim Mo1A-C11A
 with sigma of 0.04
 Mo1-C5 \\sim Mo1A-C5A
 with sigma of 0.04
 Mo1-C2 \\sim Mo1A-C2A
 with sigma of 0.04
 Mo1-C1 \\sim Mo1A-C1A
 with sigma of 0.04
 Mo1-C3 \\sim Mo1A-C3A
 with sigma of 0.04
 Mo1-C15 \\sim Mo1A-C15A
 with sigma of 0.04
 Mo1-C12 \\sim Mo1A-C12A
 with sigma of 0.04
 Mo1-C14 \\sim Mo1A-C14A
 with sigma of 0.04
 Mo1-C13 \\sim Mo1A-C13A
 with sigma of 0.04
 Mo1-C4 \\sim Mo1A-C4A
 with sigma of 0.04
 Mo1-C10 \\sim Mo1A-C10A
 with sigma of 0.04
 Mo1-C9 \\sim Mo1A-C9A
 with sigma of 0.04
 Mo1-C7 \\sim Mo1A-C7A
 with sigma of 0.04
 Mo1-C8 \\sim Mo1A-C8A
 with sigma of 0.04
 Mo1-C22 \\sim Mo1A-C22A
 with sigma of 0.04
 Mo1-C24 \\sim Mo1A-C24A
 with sigma of 0.04
 Mo1-C6 \\sim Mo1A-C6A
 with sigma of 0.04
 Mo1-C21 \\sim Mo1A-C21A
 with sigma of 0.04
 Mo1-C23 \\sim Mo1A-C23A
 with sigma of 0.04
 Br1-Fe1 \\sim Br1-Fe1A
 with sigma of 0.04
 Br1-S1 \\sim Br1-S1A
 with sigma of 0.04
 Br1-S2 \\sim Br1-S2A
 with sigma of 0.04
 Br1-S3 \\sim Br1-S3A
 with sigma of 0.04
 Br1-C11 \\sim Br1-C11A
 with sigma of 0.04
 Br1-C5 \\sim Br1-C5A
 with sigma of 0.04
 Br1-C2 \\sim Br1-C2A
 with sigma of 0.04
 Br1-C1 \\sim Br1-C1A
 with sigma of 0.04
 Br1-C3 \\sim Br1-C3A
 with sigma of 0.04
 Br1-C15 \\sim Br1-C15A
 with sigma of 0.04
 Br1-C12 \\sim Br1-C12A
 with sigma of 0.04
 Br1-C14 \\sim Br1-C14A
 with sigma of 0.04
 Br1-C13 \\sim Br1-C13A
 with sigma of 0.04
 Br1-C4 \\sim Br1-C4A
 with sigma of 0.04
 Fe1-S1 \\sim Fe1A-S1A
 with sigma of 0.04
 Fe1-S2 \\sim Fe1A-S2A
 with sigma of 0.04
 Fe1-S3 \\sim Fe1A-S3A
 with sigma of 0.04
 Fe1-C11 \\sim Fe1A-C11A
 with sigma of 0.04
 Fe1-C5 \\sim Fe1A-C5A
 with sigma of 0.04
 Fe1-C2 \\sim Fe1A-C2A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1A-C1A
 with sigma of 0.04
 Fe1-C3 \\sim Fe1A-C3A
 with sigma of 0.04
 Fe1-C15 \\sim Fe1A-C15A
 with sigma of 0.04
 Fe1-C12 \\sim Fe1A-C12A
 with sigma of 0.04
 Fe1-C14 \\sim Fe1A-C14A
 with sigma of 0.04
 Fe1-C13 \\sim Fe1A-C13A
 with sigma of 0.04
 Fe1-C4 \\sim Fe1A-C4A
 with sigma of 0.04
 Fe1-C20 \\sim Fe1A-C20A
 with sigma of 0.04
 Fe1-C17 \\sim Fe1A-C17A
 with sigma of 0.04
 Fe1-C18 \\sim Fe1A-C18A
 with sigma of 0.04
 Fe1-C24 \\sim Fe1A-C24A
 with sigma of 0.04
 Fe1-C19 \\sim Fe1A-C19A
 with sigma of 0.04
 Fe1-C21 \\sim Fe1A-C21A
 with sigma of 0.04
 Fe1-C16 \\sim Fe1A-C16A
 with sigma of 0.04
 S1-S2 \\sim S1A-S2A
 with sigma of 0.04
 S1-S3 \\sim S1A-S3A
 with sigma of 0.04
 S1-C11 \\sim S1A-C11A
 with sigma of 0.04
 S1-C5 \\sim S1A-C5A
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 S1-C1 \\sim S1A-C1A
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.04
 S1-C15 \\sim S1A-C15A
 with sigma of 0.04
 S1-C12 \\sim S1A-C12A
 with sigma of 0.04
 S1-C14 \\sim S1A-C14A
 with sigma of 0.04
 S1-C13 \\sim S1A-C13A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.04
 S1-C22 \\sim S1A-C22A
 with sigma of 0.04
 S2-S3 \\sim S2A-S3A
 with sigma of 0.04
 S2-C11 \\sim S2A-C11A
 with sigma of 0.04
 S2-C5 \\sim S2A-C5A
 with sigma of 0.04
 S2-C2 \\sim S2A-C2A
 with sigma of 0.04
 S2-C1 \\sim S2A-C1A
 with sigma of 0.04
 S2-C3 \\sim S2A-C3A
 with sigma of 0.04
 S2-C15 \\sim S2A-C15A
 with sigma of 0.04
 S2-C12 \\sim S2A-C12A
 with sigma of 0.04
 S2-C14 \\sim S2A-C14A
 with sigma of 0.04
 S2-C13 \\sim S2A-C13A
 with sigma of 0.04
 S2-C4 \\sim S2A-C4A
 with sigma of 0.04
 S2-C23 \\sim S2A-C23A
 with sigma of 0.04
 S3-C5 \\sim S3A-C5A
 with sigma of 0.04
 S3-C2 \\sim S3A-C2A
 with sigma of 0.04
 S3-C1 \\sim S3A-C1A
 with sigma of 0.04
 S3-C3 \\sim S3A-C3A
 with sigma of 0.04
 S3-C4 \\sim S3A-C4A
 with sigma of 0.04
 S3-C24 \\sim S3A-C24A
 with sigma of 0.04
 S3-C21 \\sim S3A-C21A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C11-C14 \\sim C11A-C14A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C20 \\sim C11A-C20A
 with sigma of 0.04
 C11-C17 \\sim C11A-C17A
 with sigma of 0.04
 C5-C2 \\sim C5A-C2A
 with sigma of 0.04
 C5-C1 \\sim C5A-C1A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C1-C10 \\sim C1A-C10A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 C3-C9 \\sim C3A-C9A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C15-C12 \\sim C15A-C12A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C12-C18 \\sim C12A-C18A
 with sigma of 0.04
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C14-C13 \\sim C14A-C13A
 with sigma of 0.04
 C14-C20 \\sim C14A-C20A
 with sigma of 0.04
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 Mo2-S6 \\sim Mo2A-S6A
 with sigma of 0.02
 S5-C48 \\sim S5A-C48A
 with sigma of 0.02
 S4-C45 \\sim S4A-C45A
 with sigma of 0.02
 S6-C47 \\sim S6A-C47A
 with sigma of 0.02
 S6-C46 \\sim S6A-C46A
 with sigma of 0.02
 C37-C42 \\sim C37A-C42A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C27-C32 \\sim C27A-C32A
 with sigma of 0.02
 C36-C41 \\sim C36A-C41A
 with sigma of 0.02
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C39-C44 \\sim C39A-C44A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C26-C31 \\sim C26A-C31A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 Mo2-Fe2 \\sim Mo2A-Fe2A
 with sigma of 0.04
 Mo2-Br2 \\sim Mo2A-Br2
 with sigma of 0.04
 Mo2-S5 \\sim Mo2A-S5A
 with sigma of 0.04
 Mo2-S4 \\sim Mo2A-S4A
 with sigma of 0.04
 Mo2-C37 \\sim Mo2A-C37A
 with sigma of 0.04
 Mo2-C28 \\sim Mo2A-C28A
 with sigma of 0.04
 Mo2-C27 \\sim Mo2A-C27A
 with sigma of 0.04
 Mo2-C36 \\sim Mo2A-C36A
 with sigma of 0.04
 Mo2-C35 \\sim Mo2A-C35A
 with sigma of 0.04
 Mo2-C39 \\sim Mo2A-C39A
 with sigma of 0.04
 Mo2-C29 \\sim Mo2A-C29A
 with sigma of 0.04
 Mo2-C34 \\sim Mo2A-C34A
 with sigma of 0.04
 Mo2-C38 \\sim Mo2A-C38A
 with sigma of 0.04
 Mo2-C25 \\sim Mo2A-C25A
 with sigma of 0.04
 Mo2-C26 \\sim Mo2A-C26A
 with sigma of 0.04
 Mo2-C33 \\sim Mo2A-C33A
 with sigma of 0.04
 Mo2-C30 \\sim Mo2A-C30A
 with sigma of 0.04
 Mo2-C32 \\sim Mo2A-C32A
 with sigma of 0.04
 Mo2-C31 \\sim Mo2A-C31A
 with sigma of 0.04
 Mo2-C47 \\sim Mo2A-C47A
 with sigma of 0.04
 Mo2-C46 \\sim Mo2A-C46A
 with sigma of 0.04
 Mo2-C48 \\sim Mo2A-C48A
 with sigma of 0.04
 Mo2-C45 \\sim Mo2A-C45A
 with sigma of 0.04
 Fe2-Br2 \\sim Fe2A-Br2
 with sigma of 0.04
 Fe2-S5 \\sim Fe2A-S5A
 with sigma of 0.04
 Fe2-S4 \\sim Fe2A-S4A
 with sigma of 0.04
 Fe2-S6 \\sim Fe2A-S6A
 with sigma of 0.04
 Fe2-C37 \\sim Fe2A-C37A
 with sigma of 0.04
 Fe2-C28 \\sim Fe2A-C28A
 with sigma of 0.04
 Fe2-C27 \\sim Fe2A-C27A
 with sigma of 0.04
 Fe2-C36 \\sim Fe2A-C36A
 with sigma of 0.04
 Fe2-C35 \\sim Fe2A-C35A
 with sigma of 0.04
 Fe2-C39 \\sim Fe2A-C39A
 with sigma of 0.04
 Fe2-C29 \\sim Fe2A-C29A
 with sigma of 0.04
 Fe2-C38 \\sim Fe2A-C38A
 with sigma of 0.04
 Fe2-C25 \\sim Fe2A-C25A
 with sigma of 0.04
 Fe2-C26 \\sim Fe2A-C26A
 with sigma of 0.04
 Fe2-C41 \\sim Fe2A-C41A
 with sigma of 0.04
 Fe2-C42 \\sim Fe2A-C42A
 with sigma of 0.04
 Fe2-C44 \\sim Fe2A-C44A
 with sigma of 0.04
 Fe2-C40 \\sim Fe2A-C40A
 with sigma of 0.04
 Fe2-C43 \\sim Fe2A-C43A
 with sigma of 0.04
 Fe2-C48 \\sim Fe2A-C48A
 with sigma of 0.04
 Fe2-C45 \\sim Fe2A-C45A
 with sigma of 0.04
 Br2-S5 \\sim Br2-S5A
 with sigma of 0.04
 Br2-S4 \\sim Br2-S4A
 with sigma of 0.04
 Br2-S6 \\sim Br2-S6A
 with sigma of 0.04
 Br2-C37 \\sim Br2-C37A
 with sigma of 0.04
 Br2-C28 \\sim Br2-C28A
 with sigma of 0.04
 Br2-C27 \\sim Br2-C27A
 with sigma of 0.04
 Br2-C36 \\sim Br2-C36A
 with sigma of 0.04
 Br2-C35 \\sim Br2-C35A
 with sigma of 0.04
 Br2-C39 \\sim Br2-C39A
 with sigma of 0.04
 Br2-C29 \\sim Br2-C29A
 with sigma of 0.04
 Br2-C38 \\sim Br2-C38A
 with sigma of 0.04
 Br2-C25 \\sim Br2-C25A
 with sigma of 0.04
 Br2-C26 \\sim Br2-C26A
 with sigma of 0.04
 S5-S4 \\sim S5A-S4A
 with sigma of 0.04
 S5-S6 \\sim S5A-S6A
 with sigma of 0.04
 S5-C37 \\sim S5A-C37A
 with sigma of 0.04
 S5-C28 \\sim S5A-C28A
 with sigma of 0.04
 S5-C27 \\sim S5A-C27A
 with sigma of 0.04
 S5-C36 \\sim S5A-C36A
 with sigma of 0.04
 S5-C35 \\sim S5A-C35A
 with sigma of 0.04
 S5-C39 \\sim S5A-C39A
 with sigma of 0.04
 S5-C29 \\sim S5A-C29A
 with sigma of 0.04
 S5-C38 \\sim S5A-C38A
 with sigma of 0.04
 S5-C25 \\sim S5A-C25A
 with sigma of 0.04
 S5-C26 \\sim S5A-C26A
 with sigma of 0.04
 S5-C47 \\sim S5A-C47A
 with sigma of 0.04
 S4-S6 \\sim S4A-S6A
 with sigma of 0.04
 S4-C37 \\sim S4A-C37A
 with sigma of 0.04
 S4-C28 \\sim S4A-C28A
 with sigma of 0.04
 S4-C27 \\sim S4A-C27A
 with sigma of 0.04
 S4-C36 \\sim S4A-C36A
 with sigma of 0.04
 S4-C35 \\sim S4A-C35A
 with sigma of 0.04
 S4-C39 \\sim S4A-C39A
 with sigma of 0.04
 S4-C29 \\sim S4A-C29A
 with sigma of 0.04
 S4-C38 \\sim S4A-C38A
 with sigma of 0.04
 S4-C25 \\sim S4A-C25A
 with sigma of 0.04
 S4-C26 \\sim S4A-C26A
 with sigma of 0.04
 S4-C46 \\sim S4A-C46A
 with sigma of 0.04
 S6-C28 \\sim S6A-C28A
 with sigma of 0.04
 S6-C27 \\sim S6A-C27A
 with sigma of 0.04
 S6-C29 \\sim S6A-C29A
 with sigma of 0.04
 S6-C25 \\sim S6A-C25A
 with sigma of 0.04
 S6-C26 \\sim S6A-C26A
 with sigma of 0.04
 S6-C48 \\sim S6A-C48A
 with sigma of 0.04
 S6-C45 \\sim S6A-C45A
 with sigma of 0.04
 C37-C36 \\sim C37A-C36A
 with sigma of 0.04
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 C37-C41 \\sim C37A-C41A
 with sigma of 0.04
 C37-C43 \\sim C37A-C43A
 with sigma of 0.04
 C28-C27 \\sim C28A-C27A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C28-C25 \\sim C28A-C25A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26A
 with sigma of 0.04
 C27-C33 \\sim C27A-C33A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C36-C35 \\sim C36A-C35A
 with sigma of 0.04
 C36-C39 \\sim C36A-C39A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C42 \\sim C36A-C42A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C35-C38 \\sim C35A-C38A
 with sigma of 0.04
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C35-C44 \\sim C35A-C44A
 with sigma of 0.04
 C39-C38 \\sim C39A-C38A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 C29-C25 \\sim C29A-C25A
 with sigma of 0.04
 C29-C26 \\sim C29A-C26A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.04
 C34-C25 \\sim C34A-C25A
 with sigma of 0.04
 C38-C42 \\sim C38A-C42A
 with sigma of 0.04
 C38-C44 \\sim C38A-C44A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C25-C31 \\sim C25A-C31A
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C26-C32 \\sim C26A-C32A
 with sigma of 0.04
 C47-C46 \\sim C47A-C46A
 with sigma of 0.04
 Mo2-Br2 \\sim Mo2-Br2A
 with sigma of 0.02
 Fe2-Br2 \\sim Fe2-Br2A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C28 \\sim C27 \\sim C29 \\sim C34 \\sim C25 \\sim C26 \\sim C33 \\sim C30 \\sim
C32 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C37 \\sim C36 \\sim C35 \\sim C39 \\sim C38 \\sim C41 \\sim C42 \\sim C44 \\sim
C40 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Fe2 \\sim Mo2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
S5 \\sim S4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Br2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S6 \\sim C47 \\sim C46 \\sim C48 \\sim C45: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5 \\sim C2 \\sim C1 \\sim C3 \\sim C4 \\sim C10 \\sim C9 \\sim C7 \\sim C8
\\sim C6 \\sim C14A \\sim C13A \\sim C15A \\sim C12A \\sim C11A \\sim C19A
\\sim C18A \\sim C20A \\sim C17A \\sim C16A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C11 \\sim C15 \\sim C12 \\sim C14 \\sim C13 \\sim C20 \\sim C17 \\sim C18 \\sim
C19 \\sim C16 \\sim C2A \\sim C3A \\sim C1A \\sim C5A \\sim C4A \\sim C7A \\sim
C8A \\sim C6A \\sim C10A \\sim C9A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Fe1 \\sim Mo1A \\sim Mo1 \\sim Fe1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S1 \\sim S2A \\sim S2 \\sim S1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C21 \\sim C24A \\sim C22 \\sim C23A \\sim S3A \\sim S3 \\sim C23 \\sim C22A
\\sim C21A \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C28 \\sim C27 \\sim C29 \\sim C34 \\sim C25 \\sim C26 \\sim C33 \\sim C30 \\sim
C32 \\sim C31 \\sim C38A \\sim C39A \\sim C35A \\sim C37A \\sim C36A \\sim C43A
\\sim C44A \\sim C40A \\sim C42A \\sim C41A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C37 \\sim C36 \\sim C35 \\sim C39 \\sim C38 \\sim C41 \\sim C42 \\sim C44 \\sim
C40 \\sim C43 \\sim C28A \\sim C29A \\sim C27A \\sim C25A \\sim C26A \\sim C33A
\\sim C34A \\sim C32A \\sim C30A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Mo2 \\sim Fe2A \\sim Fe2 \\sim Mo2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S5 \\sim S4 \\sim S4A \\sim S5A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S6 \\sim C47 \\sim C46 \\sim C48 \\sim C45 \\sim S6A \\sim C45A \\sim C48A
\\sim C47A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Br2 \\sim Br2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C17, Mo1, C2, C3, C1, S2, S1, C5, C4, S3, Fe1, Br1, C7, C8, C6, C24, C21, C10,
  C9, C22, C23, C14, C13, C15, C12, C11, C19, C18, C20, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, Mo2, C28, C29, C27, S4, C25, C26, S5, S6, Br2, Fe2, C33, C34, C32, C45,
 C30, C31, C48, C47, C46, C35, C36, C38, C39, C37, C40, C43, C44, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1, Mo1A, Fe1A, C2A, C3A, C1A, S2A, S1A, C5A, C4A, S3A, C14A, C13A, C15A,
 C12A, C11A, C7A, C8A, C6A, C24A, C21A, C10A, C9A, C22A, C23A, C19A, C18A, C20A,
  C17A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, C25, C32, C48, Mo2, C33, C30, C31, C46, Fe2, C26, Br2, C41, C40, C47, S5,
  C37, S4, C28, S6, C27, C36, C44, C35, C39, C43, C29, C34, C45, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27A, C39A, C29A, C32A, C38A, C41A, S5A, C34A, C48A, C43A, C42A, C28A, C25A,
 C26A, C33A, C30A, C31A, C46A, C37A, C36A, C40A, Mo2A, S4A, S6A, C45A, C47A,
 C35A, C44A, Fe2A, Br2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br2, Mo2, Fe2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br2A, Fe2A, Mo2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S1A)=Sof(Mo1A)=Sof(C2A)=Sof(C3A)=Sof(C1A)=Sof(S2A)=Sof(C5A)=Sof(C4A)=
 Sof(S3A)=Sof(Fe1A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C14A)=Sof(C13A)=Sof(C15A)=Sof(C12A)=
 Sof(C11A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(Mo1)=Sof(Fe1)=Sof(S1)=Sof(S2)=Sof(S3)=Sof(C11)=Sof(C5)=Sof(C2)=Sof(C1)=
 Sof(C3)=Sof(C15)=Sof(C12)=Sof(C14)=Sof(C13)=Sof(C4)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(Fe2A)=Sof(Mo2A)=Sof(C28A)=Sof(C29A)=Sof(C27A)=Sof(S4A)=Sof(C25A)=
 Sof(C26A)=Sof(S5A)=Sof(S6A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C48A)=Sof(H48C)=Sof(H48D)=
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C38A)=
 Sof(C39A)=Sof(C35A)=Sof(C37A)=Sof(C36A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(2)
 Sof(Mo2)=Sof(Fe2)=Sof(S5)=Sof(S4)=Sof(S6)=Sof(C37)=Sof(C28)=Sof(C27)=Sof(C36)=
 Sof(C35)=Sof(C39)=Sof(C29)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C38)=
 Sof(C25)=Sof(C26)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=FVAR(2)
 Sof(Br2A)=1-FVAR(3)
 Sof(Br2)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C21(H21A,H21B), C23(H23A,H23B), C47(H47A,
 H47B), C46(H46A,H46B), C48(H48A,H48B), C45(H45A,H45B), C24A(H24C,H24D),
 C21A(H21C,H21D), C22A(H22C,H22D), C23A(H23C,H23D), C45A(H45C,H45D), C48A(H48C,
 H48D), C47A(H47C,H47D), C46A(H46C,H46D)
5.b Aromatic/amide H refined with riding coordinates:
 C90(H90), C96(H96), C78(H78), C80(H80), C92(H92), C93(H93), C94(H94),
 C84(H84), C95(H95), C86(H86), C87(H87), C72(H72), C82(H82), C71(H71), C74(H74),
  C77(H77), C81(H81), C89(H89), C56(H56), C88(H88), C60(H60), C83(H83),
 C66(H66), C57(H57), C70(H70), C69(H69), C58(H58), C76(H76), C62(H62), C75(H75),
  C68(H68), C51(H51), C50(H50), C63(H63), C59(H59), C52(H52), C65(H65),
 C54(H54), C64(H64), C53(H53)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C33(H33A,H33B,H33C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C30(H30A,H30B,H30C),
  C16(H16A,H16B,H16C), C41(H41A,H41B,H41C), C32(H32A,H32B,H32C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C31(H31A,H31B,H31C), C43(H43A,
 H43B,H43C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C6A(H6AA,H6AB,H6AC),
 C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC), C19A(H19D,H19E,H19F), C18A(H18D,
 H18E,H18F), C20A(H20D,H20E,H20F), C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C32A(H32D,H32E,H32F), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F),
 C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F), C41A(H41D,H41E,H41F)
;
_shelx_res_checksum              38508
_shelx_hkl_checksum              79888
_olex2_submission_special_instructions 'No special instructions were received'