# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230513_03_mnre_100k-1__autored
_database_code_depnum_ccdc_archive 'CCDC 2410485'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_230513_03_mnre_100k-1__autored 
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From Re1             4.73 eA-3  
RESPONSE: This alert is from significant residual electron density around
a Re atom, and unavoidable due to spherical approximation of the d and f obital
of the Re atom on the SHELXL refinement.
;
_vrf_PLAT972_230513_03_mnre_100k-1__autored 
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From Re1            -4.77 eA-3  
RESPONSE: This alert is from significant residual negative electron density around
a Re atom, and unavoidable due to spherical approximation of the d and f obital
of the Re atom on the SHELXL refinement.
;
_vrf_PLAT974_230513_03_mnre_100k-1__autored 
;
PROBLEM: Check Calcd Negative Resid. Density on       Re1      -4.15 eA-3  
RESPONSE: This alert is from significant residual negative electron density around
a Re atom, and unavoidable due to spherical approximation of the d and f obital
of the Re atom on the SHELXL refinement.
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 Mn2 N10 O4 Re, H2 O'
_chemical_formula_sum            'C38 H33 Mn2 N10 O5 Re'
_chemical_formula_weight         1005.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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'
Mn Mn 0.1406 0.2623 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0013 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.1638 2.9408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.9573(3)
_cell_length_b                   14.2990(2)
_cell_length_c                   14.6854(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3770.79(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    98517
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.6570
_cell_measurement_theta_min      1.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            194458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        14.379
_diffrn_reflns_theta_max         21.790
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    0.50    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    0.50    --    0.00  45.00 -90.00  360
  3  ω      0.00 180.00   0.50    0.50    --    0.00  45.00-180.00  360
  4  ω      0.00 180.00   0.50    0.50    --    0.00  45.00-270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4139
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                18096
_reflns_number_total             20201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         3.881
_refine_diff_density_min         -4.070
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 
;
 Flack x determined using 7913 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.394(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         20201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B), C9(H9A,H9B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C15(H15), C7(H7), C2(H2), C18(H18), C29(H29), C4(H4),
 C14(H14), C20(H20), C31(H31), C26(H26), C5(H5), C23(H23), C13(H13), C28(H28),
 C21(H21), C30(H30), C12(H12), C19(H19)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.57776(2) 0.24110(2) 0.49507(3) 0.01936(4) Uani 1 1 d . . . . .
Mn2 Mn 0.50062(3) 0.55039(4) 0.29303(4) 0.01652(9) Uani 1 1 d . . . . .
Mn1 Mn 0.50126(3) -0.05377(4) 0.69487(4) 0.01584(9) Uani 1 1 d . . . . .
O4 O 0.42853(16) 0.5983(3) 0.3755(2) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.57845(16) 0.6265(3) 0.3355(3) 0.0263(7) Uani 1 1 d . . . . .
O1 O 0.56830(15) -0.1542(2) 0.6756(2) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.43458(16) -0.0889(2) 0.6003(2) 0.0218(5) Uani 1 1 d . . . . .
N4 N 0.42525(19) 0.4706(4) 0.2294(3) 0.0289(8) Uani 1 1 d . . . . .
C33 C 0.57416(18) 0.1111(3) 0.5618(3) 0.0198(6) Uani 1 1 d . . . . .
N8 N 0.5665(2) 0.1343(3) 0.2998(3) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.7580(4) -0.2395(3) 0.6946(4) 0.0271(10) Uani 1 1 d . . . . .
H3 H 0.789324 -0.283530 0.664920 0.033 Uiso 1 1 calc R U . . .
N5 N 0.5683(2) 0.0404(3) 0.5996(3) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.55938(19) -0.0088(2) 0.8020(2) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.5681(2) 0.4849(4) 0.2055(3) 0.0317(9) Uani 1 1 d . . . . .
C22 C 0.6740(2) 0.5872(3) 0.2252(3) 0.0268(8) Uani 1 1 d . . . . .
C32 C 0.3597(2) 0.5699(3) 0.3878(3) 0.0206(6) Uani 1 1 d . . . . .
C10 C 0.3802(2) 0.0852(3) 0.6868(3) 0.0232(6) Uani 1 1 d . . . . .
H10 H 0.359663 0.143843 0.703948 0.028 Uiso 1 1 calc R U . . .
N9 N 0.6668(2) 0.2628(3) 0.5024(6) 0.0298(10) Uani 1 1 d . . . . .
C15 C 0.3195(2) -0.1054(3) 0.5248(3) 0.0241(7) Uani 1 1 d . . . . .
H15 H 0.336389 -0.162254 0.498491 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6243(2) -0.0387(3) 0.8265(3) 0.0253(7) Uani 1 1 d . . . . .
H7 H 0.645648 -0.011826 0.879637 0.030 Uiso 1 1 calc R U . . .
O5 O 0.5606(4) 0.7615(5) 0.4898(7) 0.0566(15) Uani 1 1 d G . . . .
H5A H 0.529465 0.783143 0.527915 0.085 Uiso 1 1 d G U . . .
H5B H 0.536075 0.721544 0.459214 0.085 Uiso 1 1 d G U . . .
C1 C 0.6374(2) -0.1619(3) 0.7053(2) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.44279(18) 0.0616(2) 0.7230(2) 0.0189(5) Uani 1 1 d . . . . .
C17 C 0.6439(2) 0.6429(3) 0.2968(3) 0.0210(6) Uani 1 1 d . . . . .
C16 C 0.3673(2) -0.0550(3) 0.5842(2) 0.0214(6) Uani 1 1 d . . . . .
N7 N 0.5236(3) 0.3428(3) 0.6822(3) 0.0391(10) Uani 1 1 d . . . . .
C2 C 0.6855(2) -0.2263(3) 0.6630(3) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.668268 -0.261362 0.612254 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6872(2) 0.7173(3) 0.3298(3) 0.0217(6) Uani 1 1 d . . . . .
H18 H 0.668224 0.755931 0.377070 0.026 Uiso 1 1 calc R U . . .
N10 N 0.4422(2) 0.2111(4) 0.4876(5) 0.0422(10) Uani 1 1 d . . . . .
C29 C 0.2076(2) 0.5206(4) 0.4186(3) 0.0281(8) Uani 1 1 d . . . . .
H29 H 0.157106 0.504205 0.429275 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5732(2) 0.1722(3) 0.3688(3) 0.0206(6) Uani 1 1 d . . . . .
C8 C 0.5204(2) 0.0634(3) 0.8561(3) 0.0235(7) Uani 1 1 d . . . . .
H8A H 0.556474 0.100680 0.891792 0.028 Uiso 1 1 calc R U . . .
H8B H 0.484514 0.034027 0.898552 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7855(3) -0.1896(4) 0.7687(4) 0.0359(11) Uani 1 1 d . . . . .
H4 H 0.834774 -0.200010 0.790037 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3210(2) 0.5061(3) 0.3292(3) 0.0241(7) Uani 1 1 d . . . . .
C11 C 0.3391(2) 0.0298(3) 0.6222(3) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.6666(2) -0.1089(3) 0.7802(3) 0.0259(7) Uani 1 1 d . . . . .
C37 C 0.3929(4) 0.2548(4) 0.4782(4) 0.0375(14) Uani 1 1 d . . . . .
C14 C 0.2485(3) -0.0727(3) 0.5047(3) 0.0291(8) Uani 1 1 d . . . . .
H14 H 0.216895 -0.108824 0.466469 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7887(3) 0.6795(4) 0.2252(3) 0.0329(9) Uani 1 1 d . . . . .
H20 H 0.837194 0.691785 0.202447 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3189(2) 0.6069(3) 0.4621(3) 0.0226(6) Uani 1 1 d . . . . .
H31 H 0.342708 0.648913 0.502817 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3565(2) 0.4615(3) 0.2516(3) 0.0288(8) Uani 1 1 d . . . . .
H26 H 0.326434 0.422602 0.214288 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7402(3) -0.1246(4) 0.8106(3) 0.0359(11) Uani 1 1 d . . . . .
H5 H 0.758846 -0.089887 0.860869 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6351(3) 0.5094(4) 0.1860(4) 0.0372(12) Uani 1 1 d . . . . .
H23 H 0.661035 0.473060 0.142141 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2228(3) 0.0118(4) 0.5393(3) 0.0330(9) Uani 1 1 d . . . . .
H13 H 0.174949 0.034508 0.522941 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2460(2) 0.4836(3) 0.3454(3) 0.0271(7) Uani 1 1 d . . . . .
H28 H 0.221120 0.442097 0.305172 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7465(3) 0.6065(4) 0.1916(3) 0.0343(10) Uani 1 1 d . . . . .
H21 H 0.766597 0.568215 0.144843 0.041 Uiso 1 1 calc R U . . .
N6 N 0.5245(3) 0.4310(3) 0.3906(3) 0.0383(9) Uani 1 1 d . . . . .
C30 C 0.2448(3) 0.5829(3) 0.4767(3) 0.0266(8) Uani 1 1 d . . . . .
H30 H 0.218929 0.609237 0.526958 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5331(3) 0.4023(4) 0.1627(5) 0.0436(14) Uani 1 1 d . . . . .
H24A H 0.536234 0.347557 0.203799 0.052 Uiso 1 1 calc R U . . .
H24B H 0.558619 0.386657 0.104869 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5442(3) 0.3631(3) 0.4277(3) 0.0288(8) Uani 1 1 d . . . . .
C35 C 0.5437(3) 0.3053(3) 0.6172(3) 0.0328(9) Uani 1 1 d . . . . .
C38 C 0.3271(4) 0.3133(7) 0.4692(10) 0.086(4) Uani 1 1 d . . . . .
H38A H 0.314759 0.320669 0.404551 0.130 Uiso 1 1 calc R U . . .
H38B H 0.336989 0.374886 0.495927 0.130 Uiso 1 1 calc R U . . .
H38C H 0.285215 0.283937 0.500942 0.130 Uiso 1 1 calc R U . . .
C9 C 0.4800(2) 0.1249(3) 0.7880(3) 0.0232(6) Uani 1 1 d . . . . .
H9A H 0.442810 0.164620 0.819416 0.028 Uiso 1 1 calc R U . . .
H9B H 0.515709 0.165971 0.755847 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4542(3) 0.4269(5) 0.1452(4) 0.0424(14) Uani 1 1 d . . . . .
H25A H 0.450528 0.471225 0.093566 0.051 Uiso 1 1 calc R U . . .
H25B H 0.425093 0.370181 0.130133 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2675(2) 0.0625(4) 0.5978(3) 0.0294(8) Uani 1 1 d . . . . .
H12 H 0.249875 0.119984 0.622028 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7573(4) 0.7352(3) 0.2944(4) 0.0271(10) Uani 1 1 d . . . . .
H19 H 0.785040 0.786545 0.317552 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C33 2.103(5) . ?
Re1 N9 1.633(4) . ?
Re1 N10 2.475(5) . ?
Re1 C36 2.102(4) . ?
Re1 C34 2.094(5) . ?
Re1 C35 2.106(5) . ?
Mn2 O4 1.901(3) . ?
Mn2 O3 1.878(3) . ?
Mn2 N4 2.002(4) . ?
Mn2 N3 2.000(4) . ?
Mn2 N7 2.275(4) 2_664 ?
Mn2 N6 2.270(5) . ?
Mn1 O1 1.895(3) . ?
Mn1 O2 1.901(3) . ?
Mn1 N8 2.277(4) 2_655 ?
Mn1 N5 2.285(4) . ?
Mn1 N2 1.994(3) . ?
Mn1 N1 1.999(3) . ?
O4 C32 1.313(5) . ?
O3 C17 1.327(5) . ?
O1 C1 1.321(5) . ?
O2 C16 1.324(5) . ?
N4 C26 1.283(5) . ?
N4 C25 1.479(6) . ?
C33 N5 1.157(6) . ?
N8 C36 1.155(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.396(8) . ?
C3 C4 1.392(8) . ?
N2 C7 1.293(5) . ?
N2 C8 1.479(5) . ?
N3 C23 1.286(6) . ?
N3 C24 1.478(6) . ?
C22 C17 1.425(6) . ?
C22 C23 1.433(6) . ?
C22 C21 1.420(6) . ?
C32 C27 1.434(6) . ?
C32 C31 1.417(5) . ?
C10 H10 0.9500 . ?
C10 N1 1.288(5) . ?
C10 C11 1.440(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.419(5) . ?
C15 C14 1.391(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.432(6) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8501 . ?
C1 C2 1.406(5) . ?
C1 C6 1.435(6) . ?
N1 C9 1.475(5) . ?
C17 C18 1.404(5) . ?
C16 C11 1.427(6) . ?
N7 C35 1.152(6) . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.385(7) . ?
N10 C37 1.091(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(6) . ?
C29 C30 1.403(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C27 C26 1.453(6) . ?
C27 C28 1.404(6) . ?
C11 C12 1.414(6) . ?
C6 C5 1.413(6) . ?
C37 C38 1.455(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C20 C19 1.409(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(6) . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(7) . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
N6 C34 1.167(6) . ?
C30 H30 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.483(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?

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
C33 Re1 N10 80.64(17) . . ?
C33 Re1 C35 88.82(17) . . ?
N9 Re1 C33 99.6(2) . . ?
N9 Re1 N10 178.4(3) . . ?
N9 Re1 C36 100.7(3) . . ?
N9 Re1 C34 98.9(3) . . ?
N9 Re1 C35 98.3(3) . . ?
C36 Re1 C33 89.75(17) . . ?
C36 Re1 N10 80.86(18) . . ?
C36 Re1 C35 160.9(2) . . ?
C34 Re1 C33 161.44(17) . . ?
C34 Re1 N10 80.8(2) . . ?
C34 Re1 C36 87.88(17) . . ?
C34 Re1 C35 87.44(17) . . ?
C35 Re1 N10 80.1(2) . . ?
O4 Mn2 N4 92.45(15) . . ?
O4 Mn2 N3 172.46(16) . . ?
O4 Mn2 N7 94.80(19) . 2_664 ?
O4 Mn2 N6 89.88(18) . . ?
O3 Mn2 O4 94.94(14) . . ?
O3 Mn2 N4 171.32(17) . . ?
O3 Mn2 N3 91.95(15) . . ?
O3 Mn2 N7 89.48(19) . 2_664 ?
O3 Mn2 N6 94.9(2) . . ?
N4 Mn2 N7 85.4(2) . 2_664 ?
N4 Mn2 N6 89.6(2) . . ?
N3 Mn2 N4 80.94(16) . . ?
N3 Mn2 N7 88.3(2) . 2_664 ?
N3 Mn2 N6 86.5(2) . . ?
N6 Mn2 N7 173.29(19) . 2_664 ?
O1 Mn1 O2 95.23(14) . . ?
O1 Mn1 N8 93.28(14) . 2_655 ?
O1 Mn1 N5 91.19(14) . . ?
O1 Mn1 N2 91.68(14) . . ?
O1 Mn1 N1 171.88(14) . . ?
O2 Mn1 N8 91.38(14) . 2_655 ?
O2 Mn1 N5 92.28(14) . . ?
O2 Mn1 N2 172.29(14) . . ?
O2 Mn1 N1 92.19(13) . . ?
N8 Mn1 N5 173.94(15) 2_655 . ?
N2 Mn1 N8 84.78(14) . 2_655 ?
N2 Mn1 N5 91.01(15) . . ?
N2 Mn1 N1 81.13(14) . . ?
N1 Mn1 N8 89.83(15) . 2_655 ?
N1 Mn1 N5 85.21(14) . . ?
C32 O4 Mn2 128.1(3) . . ?
C17 O3 Mn2 128.3(3) . . ?
C1 O1 Mn1 127.7(3) . . ?
C16 O2 Mn1 127.5(3) . . ?
C26 N4 Mn2 126.1(3) . . ?
C26 N4 C25 120.5(4) . . ?
C25 N4 Mn2 113.2(3) . . ?
N5 C33 Re1 176.4(3) . . ?
C36 N8 Mn1 152.4(3) . 2_654 ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C33 N5 Mn1 148.9(3) . . ?
C7 N2 Mn1 125.8(3) . . ?
C7 N2 C8 120.5(3) . . ?
C8 N2 Mn1 113.6(2) . . ?
C23 N3 Mn2 125.6(3) . . ?
C23 N3 C24 121.5(4) . . ?
C24 N3 Mn2 112.9(3) . . ?
C17 C22 C23 123.1(4) . . ?
C21 C22 C17 119.6(4) . . ?
C21 C22 C23 117.3(4) . . ?
O4 C32 C27 124.9(3) . . ?
O4 C32 C31 118.5(4) . . ?
C31 C32 C27 116.6(3) . . ?
N1 C10 H10 117.4 . . ?
N1 C10 C11 125.1(4) . . ?
C11 C10 H10 117.4 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
N2 C7 H7 117.3 . . ?
N2 C7 C6 125.3(4) . . ?
C6 C7 H7 117.3 . . ?
H5A O5 H5B 104.5 . . ?
O1 C1 C2 119.0(4) . . ?
O1 C1 C6 123.5(3) . . ?
C2 C1 C6 117.4(3) . . ?
C10 N1 Mn1 126.1(3) . . ?
C10 N1 C9 120.1(3) . . ?
C9 N1 Mn1 113.7(2) . . ?
O3 C17 C22 123.5(4) . . ?
O3 C17 C18 118.5(4) . . ?
C18 C17 C22 118.0(3) . . ?
O2 C16 C15 118.4(4) . . ?
O2 C16 C11 124.4(3) . . ?
C15 C16 C11 117.2(4) . . ?
C35 N7 Mn2 164.8(5) . 2_665 ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C37 N10 Re1 134.7(6) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
N8 C36 Re1 176.3(3) . . ?
N2 C8 H8A 110.5 . . ?
N2 C8 H8B 110.5 . . ?
N2 C8 C9 106.1(3) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C32 C27 C26 122.4(4) . . ?
C28 C27 C32 120.6(4) . . ?
C28 C27 C26 117.0(4) . . ?
C16 C11 C10 122.9(4) . . ?
C12 C11 C10 116.8(4) . . ?
C12 C11 C16 120.3(4) . . ?
C7 C6 C1 122.7(4) . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 C1 120.0(4) . . ?
N10 C37 C38 178.0(9) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C21 C20 H20 121.1 . . ?
C21 C20 C19 117.8(4) . . ?
C19 C20 H20 121.1 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.5(4) . . ?
C30 C31 H31 119.2 . . ?
N4 C26 C27 125.3(4) . . ?
N4 C26 H26 117.3 . . ?
C27 C26 H26 117.3 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N3 C23 C22 125.4(4) . . ?
N3 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C29 C28 C27 121.5(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C34 N6 Mn2 167.7(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
N3 C24 H24A 110.3 . . ?
N3 C24 H24B 110.3 . . ?
N3 C24 C25 106.9(5) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
N6 C34 Re1 179.1(5) . . ?
N7 C35 Re1 177.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C9 C8 106.7(3) . . ?
N1 C9 H9A 110.4 . . ?
N1 C9 H9B 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N4 C25 C24 106.9(4) . . ?
N4 C25 H25A 110.3 . . ?
N4 C25 H25B 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 O4 C32 C27 -11.3(6) . . . . ?
Mn2 O4 C32 C31 171.1(3) . . . . ?
Mn2 O3 C17 C22 -15.8(7) . . . . ?
Mn2 O3 C17 C18 166.4(3) . . . . ?
Mn2 N4 C26 C27 -1.8(9) . . . . ?
Mn2 N4 C25 C24 36.6(6) . . . . ?
Mn2 N3 C23 C22 1.4(10) . . . . ?
Mn2 N3 C24 C25 38.2(6) . . . . ?
Mn1 O1 C1 C2 -161.2(3) . . . . ?
Mn1 O1 C1 C6 19.9(6) . . . . ?
Mn1 O2 C16 C15 -164.9(3) . . . . ?
Mn1 O2 C16 C11 15.5(6) . . . . ?
Mn1 N2 C7 C6 0.8(7) . . . . ?
Mn1 N2 C8 C9 -37.9(4) . . . . ?
Mn1 N1 C9 C8 -36.0(4) . . . . ?
O4 Mn2 O3 C17 -166.1(4) . . . . ?
O4 C32 C27 C26 3.6(7) . . . . ?
O4 C32 C27 C28 -176.7(4) . . . . ?
O4 C32 C31 C30 177.2(4) . . . . ?
O3 C17 C18 C19 177.3(5) . . . . ?
O1 C1 C2 C3 -177.4(4) . . . . ?
O1 C1 C6 C7 -3.5(7) . . . . ?
O1 C1 C6 C5 176.9(5) . . . . ?
O2 Mn1 O1 C1 163.5(3) . . . . ?
O2 C16 C11 C10 -3.5(6) . . . . ?
O2 C16 C11 C12 177.3(4) . . . . ?
N8 Mn1 O1 C1 -104.8(3) 2_655 . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
N5 Mn1 O1 C1 71.1(3) . . . . ?
N2 Mn1 O1 C1 -19.9(3) . . . . ?
N2 C7 C6 C1 -6.9(8) . . . . ?
N2 C7 C6 C5 172.6(5) . . . . ?
N2 C8 C9 N1 45.8(4) . . . . ?
N3 Mn2 O3 C17 16.9(5) . . . . ?
N3 C24 C25 N4 -46.7(7) . . . . ?
C22 C17 C18 C19 -0.7(7) . . . . ?
C32 C27 C26 N4 3.2(8) . . . . ?
C32 C27 C28 C29 -1.2(7) . . . . ?
C32 C31 C30 C29 0.4(6) . . . . ?
C10 N1 C9 C8 147.3(4) . . . . ?
C10 C11 C12 C13 -177.3(5) . . . . ?
C15 C16 C11 C10 176.9(4) . . . . ?
C15 C16 C11 C12 -2.4(6) . . . . ?
C15 C14 C13 C12 -2.7(8) . . . . ?
C7 N2 C8 C9 143.6(4) . . . . ?
C7 C6 C5 C4 -178.6(5) . . . . ?
C1 C6 C5 C4 1.0(8) . . . . ?
N1 C10 C11 C16 -6.3(7) . . . . ?
N1 C10 C11 C12 173.0(5) . . . . ?
C17 C22 C23 N3 5.1(10) . . . . ?
C17 C22 C21 C20 -1.4(9) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C16 C15 C14 C13 2.3(7) . . . . ?
C16 C11 C12 C13 2.0(7) . . . . ?
N7 Mn2 O3 C17 -71.4(4) 2_664 . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C2 C1 C6 C7 177.5(4) . . . . ?
C2 C1 C6 C5 -2.0(6) . . . . ?
C8 N2 C7 C6 179.2(4) . . . . ?
C4 C3 C2 C1 -0.1(8) . . . . ?
C27 C32 C31 C30 -0.6(6) . . . . ?
C11 C10 N1 Mn1 3.3(6) . . . . ?
C11 C10 N1 C9 179.6(4) . . . . ?
C6 C1 C2 C3 1.6(6) . . . . ?
C14 C15 C16 O2 -179.4(4) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
C14 C13 C12 C11 0.5(8) . . . . ?
C31 C32 C27 C26 -178.7(4) . . . . ?
C31 C32 C27 C28 1.0(6) . . . . ?
C26 N4 C25 C24 -148.6(6) . . . . ?
C26 C27 C28 C29 178.6(5) . . . . ?
C23 N3 C24 C25 -141.6(6) . . . . ?
C23 C22 C17 O3 2.0(8) . . . . ?
C23 C22 C17 C18 179.9(5) . . . . ?
C23 C22 C21 C20 -179.6(6) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C28 C27 C26 N4 -176.6(5) . . . . ?
C21 C22 C17 O3 -176.1(5) . . . . ?
C21 C22 C17 C18 1.7(7) . . . . ?
C21 C22 C23 N3 -176.7(6) . . . . ?
C21 C20 C19 C18 1.3(9) . . . . ?
N6 Mn2 O3 C17 103.5(4) . . . . ?
C30 C29 C28 C27 0.9(7) . . . . ?
C24 N3 C23 C22 -178.8(6) . . . . ?
C25 N4 C26 C27 -175.8(6) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_300_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410491'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_mnremecn_300_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C11 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.4061(3)
_cell_length_b                   14.4061(3)
_cell_length_c                   18.3403(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3806.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      2.5760
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.027
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    2.00    --    5.00  45.00  30.00   52
  2  ω      3.00  29.00   0.50    2.00    --    5.00  45.00  30.00   52
  3  ω    -99.00   8.00   0.50    2.00    --  -10.20  45.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2272
_reflns_number_total             2753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+22.1364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C4(H4), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.250000 0.250000 0.66723(3) 0.03756(14) Uani 1 4 d S TU P . .
Mn1 Mn 0.44788(5) 0.55212(5) 0.750000 0.0336(3) Uani 1 2 d S T P . .
O1 O 0.4146(3) 0.6425(3) 0.6809(2) 0.0488(11) Uani 1 1 d . . . . .
C9 C 0.3168(4) 0.3768(4) 0.6840(4) 0.0535(18) Uani 1 1 d . . . . .
C1 C 0.4454(5) 0.6543(4) 0.6137(4) 0.0456(15) Uani 1 1 d . . . . .
N1 N 0.5501(4) 0.5067(4) 0.6885(3) 0.0612(18) Uani 1 1 d . . . . .
N2 N 0.3527(5) 0.4452(5) 0.6966(5) 0.082(2) Uani 1 1 d . . . . .
C2 C 0.4044(5) 0.7206(4) 0.5694(4) 0.0501(16) Uani 1 1 d . U . . .
H2 H 0.355373 0.755999 0.587104 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5192(6) 0.6033(6) 0.5831(4) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.5691(6) 0.5330(7) 0.6230(5) 0.086(3) Uani 1 1 d . . . . .
H7 H 0.618802 0.504465 0.599687 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5063(7) 0.6862(7) 0.4699(5) 0.082(3) Uani 1 1 d . U . . .
H4 H 0.525536 0.697626 0.422280 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4356(5) 0.7345(3) 0.4998(4) 0.0538(17) Uani 1 1 d . U . . .
H3 H 0.406446 0.779518 0.471629 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5485(7) 0.6207(8) 0.5114(5) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.597535 0.586711 0.492036 0.113 Uiso 1 1 calc R U . . .
N3 N 0.250000 0.250000 0.5786(7) 0.066(3) Uani 1 4 d S T P . .
C10 C 0.250000 0.250000 0.8523(10) 0.096(4) Uani 1 4 d S TU P . .
N4 N 0.250000 0.250000 0.7969(9) 0.093(3) Uani 1 4 d S TU P . .
C11 C 0.250000 0.250000 0.9283(14) 0.143(7) Uani 1 4 d S TU P . .
C8 C 0.6106(7) 0.4383(7) 0.7251(6) 0.103(4) Uani 1 1 d . . . . .
H8A H 0.636462 0.396181 0.689127 0.124 Uiso 1 1 calc R U . . .
H8B H 0.661510 0.470135 0.748898 0.124 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 2.088(7) 2 ?
Re1 C9 2.088(7) . ?
Re1 C9 2.088(7) 4 ?
Re1 C9 2.088(6) 3 ?
Re1 N3 1.626(13) . ?
Re1 N4 2.378(16) . ?
Mn1 O1 1.879(4) 8_666 ?
Mn1 O1 1.879(4) . ?
Mn1 N1 1.968(6) . ?
Mn1 N1 1.968(6) 8_666 ?
Mn1 N2 2.283(6) 8_666 ?
Mn1 N2 2.283(6) . ?
O1 C1 1.320(8) . ?
C9 N2 1.136(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.409(10) . ?
N1 C7 1.288(9) . ?
N1 C8 1.477(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(10) . ?
C6 C7 1.441(10) . ?
C6 C5 1.404(11) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.350(11) . ?
C4 C5 1.357(11) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C10 N4 1.02(2) . ?
C10 C11 1.39(3) . ?
C8 C8 1.351(17) 8_666 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
C9 Re1 C9 88.76(7) 2 4 ?
C9 Re1 C9 88.76(7) 3 . ?
C9 Re1 C9 88.76(7) 4 . ?
C9 Re1 C9 88.76(7) 2 3 ?
C9 Re1 C9 163.1(5) 4 3 ?
C9 Re1 C9 163.1(5) 2 . ?
C9 Re1 N4 81.5(2) . . ?
C9 Re1 N4 81.5(2) 3 . ?
C9 Re1 N4 81.5(2) 2 . ?
C9 Re1 N4 81.5(2) 4 . ?
N3 Re1 C9 98.5(2) . 2 ?
N3 Re1 C9 98.5(2) . . ?
N3 Re1 C9 98.5(2) . 3 ?
N3 Re1 C9 98.5(2) . 4 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.8(3) 8_666 . ?
O1 Mn1 N1 172.0(2) 8_666 . ?
O1 Mn1 N1 92.0(2) 8_666 8_666 ?
O1 Mn1 N1 92.0(2) . . ?
O1 Mn1 N1 172.0(2) . 8_666 ?
O1 Mn1 N2 92.6(3) . 8_666 ?
O1 Mn1 N2 91.4(3) . . ?
O1 Mn1 N2 92.6(3) 8_666 . ?
O1 Mn1 N2 91.4(3) 8_666 8_666 ?
N1 Mn1 N1 80.3(3) . 8_666 ?
N1 Mn1 N2 88.8(3) 8_666 8_666 ?
N1 Mn1 N2 86.6(3) 8_666 . ?
N1 Mn1 N2 88.8(3) . . ?
N1 Mn1 N2 86.6(3) . 8_666 ?
N2 Mn1 N2 174.0(4) 8_666 . ?
C1 O1 Mn1 129.3(4) . . ?
N2 C9 Re1 176.7(9) . . ?
O1 C1 C2 119.5(6) . . ?
O1 C1 C6 123.9(6) . . ?
C2 C1 C6 116.5(7) . . ?
C7 N1 Mn1 126.6(5) . . ?
C7 N1 C8 119.7(6) . . ?
C8 N1 Mn1 113.7(5) . . ?
C9 N2 Mn1 161.0(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C1 C6 C7 122.7(7) . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 C7 116.8(7) . . ?
N1 C7 C6 125.0(7) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(8) . . ?
C5 C4 H4 121.1 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.6(7) . . ?
C4 C3 H3 118.2 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
N4 C10 C11 180.000(12) . . ?
C10 N4 Re1 180.0 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C8 C8 N1 110.4(6) 8_666 . ?
C8 C8 H8A 109.6 8_666 . ?
C8 C8 H8B 109.6 8_666 . ?
H8A C8 H8B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 173.7(5) . . . . ?
Mn1 O1 C1 C6 -6.6(10) . . . . ?
Mn1 N1 C7 C6 1.5(16) . . . . ?
Mn1 N1 C8 C8 29.7(16) . . . 8_666 ?
O1 Mn1 O1 C1 -173.3(6) 8_666 . . . ?
O1 C1 C2 C3 179.6(6) . . . . ?
O1 C1 C6 C7 -0.6(13) . . . . ?
O1 C1 C6 C5 -179.3(9) . . . . ?
C1 C2 C3 C4 0.0(11) . . . . ?
C1 C6 C7 N1 3.0(17) . . . . ?
C1 C6 C5 C4 -0.5(17) . . . . ?
N1 Mn1 O1 C1 8.3(6) . . . . ?
N2 Mn1 O1 C1 95.0(6) 8_666 . . . ?
N2 Mn1 O1 C1 -80.5(6) . . . . ?
C2 C1 C6 C7 179.2(9) . . . . ?
C2 C1 C6 C5 0.4(13) . . . . ?
C6 C1 C2 C3 -0.2(10) . . . . ?
C7 N1 C8 C8 -152.4(13) . . . 8_666 ?
C7 C6 C5 C4 -179.3(11) . . . . ?
C3 C4 C5 C6 0.3(17) . . . . ?
C5 C6 C7 N1 -178.2(11) . . . . ?
C5 C4 C3 C2 0.0(15) . . . . ?
C8 N1 C7 C6 -176.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_420_c
_database_code_depnum_ccdc_archive 'CCDC 2410495'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_mnremecn_420_c      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C11 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.4843(4)
_cell_length_b                   14.4843(4)
_cell_length_c                   18.3887(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3857.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7730
_cell_measurement_temperature    420
_cell_measurement_theta_max      28.8490
_cell_measurement_theta_min      2.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish brown'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.993
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      420
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00 -11.00   0.50    2.00    --    5.00  45.00 150.00   52
  2  ω     36.00  62.00   0.50    2.00    --    5.00  45.00  30.00   52
  3  ω    -51.00  71.00   0.50    2.00    --  -10.00  45.00 120.00  244
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2036
_reflns_number_total             2744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+4.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C8_$1
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C4(H4), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.250000 0.250000 0.16949(2) 0.05134(13) Uani 1 4 d S TU P . .
Mn1 Mn 0.44833(4) 0.55167(4) 0.250000 0.0529(2) Uani 1 2 d S T P . .
O1 O 0.3598(2) 0.5857(2) 0.31896(18) 0.0725(9) Uani 1 1 d . . . . .
C1 C 0.3471(3) 0.5546(3) 0.3860(3) 0.0663(11) Uani 1 1 d . . . . .
N1 N 0.4946(3) 0.4512(3) 0.3123(3) 0.0814(13) Uani 1 1 d . . . . .
C9 C 0.3155(3) 0.3762(3) 0.1873(3) 0.0745(13) Uani 1 1 d . . . . .
N2 N 0.3518(3) 0.4438(3) 0.1985(4) 0.1033(17) Uani 1 1 d . . . . .
C10 C 0.250000 0.250000 0.3557(8) 0.102(4) Uani 1 4 d S TU P . .
C6 C 0.3971(4) 0.4812(4) 0.4160(3) 0.0874(17) Uani 1 1 d . . . . .
C2 C 0.2802(4) 0.5948(4) 0.4301(3) 0.0766(14) Uani 1 1 d . . . . .
H2 H 0.245686 0.643923 0.412073 0.092 Uiso 1 1 calc R U . . .
N4 N 0.250000 0.250000 0.2986(8) 0.110(3) Uani 1 4 d S TU P . .
C7 C 0.4683(5) 0.4326(5) 0.3770(4) 0.115(3) Uani 1 1 d . . . . .
H7 H 0.497397 0.383962 0.400757 0.138 Uiso 1 1 calc R U . . .
C4 C 0.3127(6) 0.4927(6) 0.5282(4) 0.121(3) Uani 1 1 d . . . . .
H4 H 0.299934 0.472442 0.575153 0.146 Uiso 1 1 calc R U . . .
C3 C 0.2639(4) 0.5647(6) 0.4982(4) 0.0940(19) Uani 1 1 d . . . . .
H3 H 0.218388 0.593395 0.525721 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3798(5) 0.4517(5) 0.4882(4) 0.121(3) Uani 1 1 d . . . . .
H5 H 0.414617 0.404104 0.508159 0.145 Uiso 1 1 calc R U . . .
C8 C 0.5633(6) 0.3919(5) 0.2784(4) 0.144(4) Uani 1 1 d D . . . .
H8A H 0.608322 0.373150 0.314534 0.173 Uiso 1 1 calc R U . . .
H8B H 0.533421 0.336690 0.259964 0.173 Uiso 1 1 calc R U . . .
N3 N 0.250000 0.250000 0.0791(5) 0.086(3) Uani 1 4 d S T P . .
C11 C 0.250000 0.250000 0.4230(11) 0.160(7) Uani 1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 2.085(5) . ?
Re1 C9 2.085(5) 3 ?
Re1 C9 2.085(5) 2 ?
Re1 C9 2.085(5) 4 ?
Re1 N4 2.373(15) . ?
Re1 N3 1.662(10) . ?
Mn1 O1 1.870(3) . ?
Mn1 O1 1.870(3) 8_665 ?
Mn1 N1 1.969(4) 8_665 ?
Mn1 N1 1.969(4) . ?
Mn1 N2 2.301(5) 8_665 ?
Mn1 N2 2.301(5) . ?
O1 C1 1.324(6) . ?
C1 C6 1.401(7) . ?
C1 C2 1.392(7) . ?
N1 C7 1.280(8) . ?
N1 C8 1.455(7) . ?
C9 N2 1.131(6) . ?
C10 N4 1.05(2) . ?
C10 C11 1.24(2) . ?
C6 C7 1.439(8) . ?
C6 C5 1.416(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(9) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.376(10) . ?
C4 C5 1.356(10) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C8 C8 1.390(11) 8_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
C9 Re1 C9 161.9(3) . 2 ?
C9 Re1 C9 161.9(3) 4 3 ?
C9 Re1 C9 88.59(5) 2 3 ?
C9 Re1 C9 88.59(5) . 4 ?
C9 Re1 C9 88.59(5) 2 4 ?
C9 Re1 C9 88.59(5) . 3 ?
C9 Re1 N4 80.96(17) 3 . ?
C9 Re1 N4 80.96(17) 4 . ?
C9 Re1 N4 80.96(17) . . ?
C9 Re1 N4 80.96(17) 2 . ?
N3 Re1 C9 99.04(17) . . ?
N3 Re1 C9 99.04(17) . 3 ?
N3 Re1 C9 99.04(17) . 4 ?
N3 Re1 C9 99.04(17) . 2 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.6(2) . 8_665 ?
O1 Mn1 N1 172.29(17) . 8_665 ?
O1 Mn1 N1 91.95(16) . . ?
O1 Mn1 N1 91.95(16) 8_665 8_665 ?
O1 Mn1 N1 172.29(17) 8_665 . ?
O1 Mn1 N2 92.35(19) 8_665 8_665 ?
O1 Mn1 N2 91.5(2) 8_665 . ?
O1 Mn1 N2 92.35(19) . . ?
O1 Mn1 N2 91.5(2) . 8_665 ?
N1 Mn1 N1 80.5(3) 8_665 . ?
N1 Mn1 N2 88.8(2) . 8_665 ?
N1 Mn1 N2 86.8(2) . . ?
N1 Mn1 N2 88.8(2) 8_665 . ?
N1 Mn1 N2 86.8(2) 8_665 8_665 ?
N2 Mn1 N2 174.3(3) 8_665 . ?
C1 O1 Mn1 129.5(3) . . ?
O1 C1 C6 123.6(4) . . ?
O1 C1 C2 119.8(5) . . ?
C2 C1 C6 116.6(5) . . ?
C7 N1 Mn1 126.6(4) . . ?
C7 N1 C8 118.5(5) . . ?
C8 N1 Mn1 114.9(3) . . ?
N2 C9 Re1 178.4(6) . . ?
C9 N2 Mn1 161.0(6) . . ?
N4 C10 C11 180.0 . . ?
C1 C6 C7 123.0(5) . . ?
C1 C6 C5 120.5(5) . . ?
C5 C6 C7 116.5(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 H2 119.1 . . ?
C10 N4 Re1 180.0 . . ?
N1 C7 C6 125.1(5) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(7) . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.9 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C8 C8 N1 111.4(4) 8_665 . ?
C8 C8 H8A 109.3 8_665 . ?
C8 C8 H8B 109.3 8_665 . ?
H8A C8 H8B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -5.4(7) . . . . ?
Mn1 O1 C1 C2 175.4(4) . . . . ?
Mn1 N1 C7 C6 1.7(13) . . . . ?
Mn1 N1 C8 C8 23.3(14) . . . 8_665 ?
O1 Mn1 O1 C1 -175.1(5) 8_665 . . . ?
O1 C1 C6 C7 0.6(10) . . . . ?
O1 C1 C6 C5 180.0(6) . . . . ?
O1 C1 C2 C3 179.0(5) . . . . ?
C1 C6 C7 N1 1.1(13) . . . . ?
C1 C6 C5 C4 1.9(12) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
N1 Mn1 O1 C1 6.2(4) . . . . ?
N2 Mn1 O1 C1 -82.6(4) 8_665 . . . ?
N2 Mn1 O1 C1 93.1(4) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C2 C1 C6 C7 179.9(6) . . . . ?
C2 C1 C6 C5 -0.8(9) . . . . ?
C7 N1 C8 C8 -158.8(11) . . . 8_665 ?
C7 C6 C5 C4 -178.8(8) . . . . ?
C3 C4 C5 C6 -1.8(13) . . . . ?
C5 C6 C7 N1 -178.2(9) . . . . ?
C5 C4 C3 C2 0.8(12) . . . . ?
C8 N1 C7 C6 -176.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_170_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410487'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mnremecn_170_c_2    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is from a siginificant range of magnitude of temperature
factors of the carbon atoms in the framework, and unavoidable due to 
the disorders of the ligands.
;
_vrf_PLAT315_mnremecn_170_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis.
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   14.3742(3)
_cell_length_b                   14.3742(3)
_cell_length_c                   18.1157(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3743.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11106
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.1470
_cell_measurement_theta_min      2.6370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.980
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -44.00   0.50    2.00    --  -10.20  45.00  30.00   50
  2  ω     20.00  60.00   0.50    2.00    --  -10.20  45.00  30.00   80
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4727
_reflns_number_total             5240
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         4.520
_refine_diff_density_min         -3.427
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+33.8877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N8-C21
 1.14 with sigma of 0.02
 N7-C19
 1.14 with sigma of 0.02
 C21-N8
 1.137 with sigma of 0.01
 C22-N8
 2.593 with sigma of 0.02
 C19-N7
 1.137 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C20-N7
 2.593 with sigma of 0.02
 C21-C22
 1.456 with sigma of 0.01
 N8-C22
 2.59 with sigma of 0.04
 N7-C20
 2.59 with sigma of 0.04
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Re2-C18 \\sim Re2-C18A
 with sigma of 0.02
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 Re2-N4 \\sim Re2-N4A
 with sigma of 0.04
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 N1-C9 \\sim N1-C9A
 with sigma of 0.04
 Re1-N3 \\sim Re1-N3A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C9A-C8 \\sim C9-C8
 with sigma of 0.02
 Re2-N8 \\sim Re1-N7
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re1 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
C13 \\sim C14 \\sim C12 \\sim C11 \\sim C10 \\sim N2 \\sim C9 \\sim N1 \\sim
C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C13A \\sim C12A \\sim C11A \\sim C10A \\sim N2A \\sim C9A \\sim C8
\\sim N1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Re2 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N7 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Re1 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N5 \\sim Re1: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
Re1 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim C18 \\sim N4 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim C18A \\sim N4A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Uanis(C17A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N2, C11, C12, C13, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C9A, C11A, C12A, C13A, C8, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H14A)=Sof(N2A)=Sof(C11A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=
 Sof(C12A)=Sof(H12A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H8BC)=Sof(H8BD)=Sof(C17A)=
 Sof(N3A)=Sof(N4A)=Sof(C18A)=1-FVAR(1)
 Sof(N2)=Sof(H14)=Sof(C18)=Sof(N4)=Sof(C17)=Sof(C11)=Sof(N3)=Sof(C13)=Sof(H13)=
 Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H8AA)=
 Sof(H8AB)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C9A(H9AA,H9AB), C8(H8AA,H8AB), C8(H8BC,H8BD)
7.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C14(H14A), C15(H15), C2(H2), C13(H13), C4(H4), C7(H7), C5(H5),
 C3(H3), C10(H10), C12(H12), C13A(H13A), C10A(H10A), C12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Re2 Re 0.250000 0.250000 0.66800(5) 0.0577(2) Uani 1 4 d DS TU P . .
Re1 Re 0.750000 0.750000 0.83145(3) 0.01789(14) Uani 1 4 d DS TU P . .
Mn1 Mn 0.44827(9) 0.55165(9) 0.75030(7) 0.0248(2) Uani 1 1 d D U . . .
O2 O 0.4166(7) 0.6450(8) 0.6801(4) 0.079(4) Uani 1 1 d . . . . .
C16 C 0.4479(10) 0.6572(10) 0.6126(7) 0.067(4) Uani 1 1 d D . . . .
N2 N 0.5255(16) 0.4800(13) 0.6757(8) 0.036(4) Uani 0.406(11) 1 d D U P A 1
C14 C 0.4368(8) 0.7362(9) 0.4985(7) 0.049(3) Uani 1 1 d D U . . .
H14 H 0.420612 0.793254 0.475272 0.059 Uiso 0.406(11) 1 calc R U P A 1
H14A H 0.399350 0.772093 0.465956 0.059 Uiso 0.594(11) 1 calc R U P A 2
C18 C 0.303(2) 0.3682(17) 0.7146(15) 0.050(4) Uani 0.406(11) 1 d D U P A 1
N4 N 0.3391(14) 0.4378(13) 0.7282(12) 0.042(3) Uani 0.406(11) 1 d D U P A 1
C17 C 0.6287(10) 0.6825(13) 0.8015(12) 0.014(3) Uani 0.406(11) 1 d D U P A 1
O1 O 0.3588(4) 0.5864(4) 0.8193(3) 0.0274(12) Uani 1 1 d . . . . .
C11 C 0.4930(17) 0.5815(13) 0.5723(9) 0.031(4) Uani 0.406(11) 1 d D U P A 1
N1 N 0.4957(6) 0.4506(6) 0.8118(5) 0.0376(18) Uani 1 1 d D U . . .
C15 C 0.4063(8) 0.7198(7) 0.5671(6) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.353615 0.753010 0.584532 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3467(5) 0.5549(5) 0.8872(4) 0.0234(15) Uani 1 1 d . . . . .
C2 C 0.2781(6) 0.5963(7) 0.9321(5) 0.0313(18) Uani 1 1 d . . . . .
H2 H 0.241177 0.645790 0.913498 0.038 Uiso 1 1 calc R U . . .
N3 N 0.5613(11) 0.6478(12) 0.7820(12) 0.025(3) Uani 0.406(11) 1 d D U P A 1
C6 C 0.3989(8) 0.4795(7) 0.9183(5) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.492(2) 0.6722(16) 0.4599(11) 0.043(6) Uani 0.406(11) 1 d D U P A 1
H13 H 0.507998 0.681018 0.409546 0.051 Uiso 0.406(11) 1 calc R U P A 1
C4 C 0.3139(9) 0.4944(8) 1.0342(6) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.303862 0.475806 1.083905 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4670(9) 0.4312(7) 0.8775(6) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.494596 0.378850 0.900756 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3805(9) 0.4501(8) 0.9901(6) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.413961 0.398642 1.009615 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2648(7) 0.5639(6) 1.0041(5) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.218329 0.592976 1.033406 0.043 Uiso 1 1 calc R U . . .
N5 N 0.750000 0.750000 0.9258(11) 0.069(5) Uani 1 4 d S TU P A .
C10 C 0.5379(15) 0.5000(12) 0.6093(9) 0.032(4) Uani 0.406(11) 1 d D U P A 1
H10 H 0.577855 0.461505 0.580906 0.039 Uiso 0.406(11) 1 calc R U P A 1
N6 N 0.250000 0.250000 0.5808(6) 0.029(2) Uani 1 4 d S T P A .
C12 C 0.520(2) 0.5965(15) 0.4988(11) 0.044(6) Uani 0.406(11) 1 d D U P A 1
H12 H 0.560215 0.552508 0.475626 0.053 Uiso 0.406(11) 1 calc R U P A 1
C9 C 0.555(2) 0.3864(16) 0.6990(11) 0.072(9) Uani 0.406(11) 1 d D U P A 1
H9A H 0.506031 0.339902 0.686896 0.086 Uiso 0.406(11) 1 calc R U P A 1
H9B H 0.613281 0.368199 0.674445 0.086 Uiso 0.406(11) 1 calc R U P A 1
N8 N 0.250000 0.250000 0.7927(8) 0.086(4) Uani 1 4 d DS TU P A .
C21 C 0.250000 0.250000 0.8549(8) 0.068(4) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.9352(9) 0.119(9) Uani 1 4 d DS TU P A .
N7 N 0.750000 0.750000 0.7054(8) 0.073(4) Uani 1 4 d DS TU P A .
C19 C 0.750000 0.750000 0.6426(9) 0.091(5) Uani 1 4 d DS TU P . .
C20 C 0.750000 0.750000 0.5623(10) 0.141(10) Uani 1 4 d DS TU P A .
N2A N 0.5651(8) 0.5200(9) 0.6918(7) 0.029(2) Uani 0.594(11) 1 d D U P A 2
C11A C 0.5378(11) 0.6202(12) 0.5873(8) 0.037(3) Uani 0.594(11) 1 d D U P A 2
C13A C 0.5235(13) 0.7016(16) 0.4731(10) 0.050(5) Uani 0.594(11) 1 d D U P A 2
H13A H 0.548367 0.721168 0.427081 0.060 Uiso 0.594(11) 1 calc R U P A 2
C10A C 0.5928(11) 0.5504(12) 0.6310(8) 0.040(3) Uani 0.594(11) 1 d D U P A 2
H10A H 0.650342 0.528639 0.611741 0.048 Uiso 0.594(11) 1 calc R U P A 2
C12A C 0.5704(14) 0.6397(15) 0.5163(10) 0.055(5) Uani 0.594(11) 1 d D U P A 2
H12A H 0.624876 0.609926 0.498273 0.066 Uiso 0.594(11) 1 calc R U P A 2
C9A C 0.6235(10) 0.4519(10) 0.7300(8) 0.031(3) Uani 0.594(11) 1 d D U P A 2
H9AA H 0.656488 0.412966 0.693329 0.037 Uiso 0.594(11) 1 calc R U P A 2
H9AB H 0.670680 0.484683 0.760142 0.037 Uiso 0.594(11) 1 calc R U P A 2
C8 C 0.5672(9) 0.3931(7) 0.7773(6) 0.055(3) Uani 1 1 d D U . . .
H8AA H 0.629158 0.420083 0.787727 0.066 Uiso 0.406(11) 1 calc R U P A 1
H8AB H 0.565321 0.329940 0.799087 0.066 Uiso 0.406(11) 1 calc R U P A 1
H8BC H 0.606596 0.363862 0.815654 0.066 Uiso 0.594(11) 1 calc R U P A 2
H8BD H 0.537793 0.343102 0.747799 0.066 Uiso 0.594(11) 1 calc R U P A 2
C17A C 0.6230(7) 0.6813(9) 0.8267(8) 0.017(2) Uani 0.594(11) 1 d D U P A 2
N3A N 0.5521(7) 0.6442(8) 0.8139(7) 0.021(2) Uani 0.594(11) 1 d D U P A 2
N4A N 0.3611(11) 0.4498(11) 0.6843(9) 0.047(3) Uani 0.594(11) 1 d D U P A 2
C18A C 0.3195(14) 0.3794(12) 0.6782(11) 0.048(3) Uani 0.594(11) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 C18 2.044(19) 4 ?
Re2 C18 2.044(19) . ?
Re2 C18 2.044(19) 2 ?
Re2 C18 2.044(19) 3 ?
Re2 N6 1.579(12) . ?
Re2 N8 2.259(15) . ?
Re2 C18A 2.120(17) 3 ?
Re2 C18A 2.120(17) . ?
Re2 C18A 2.120(17) 2 ?
Re2 C18A 2.120(17) 4 ?
Re1 C17 2.068(11) 4_565 ?
Re1 C17 2.068(11) 2_665 ?
Re1 C17 2.068(11) . ?
Re1 C17 2.068(11) 3_655 ?
Re1 N5 1.71(2) . ?
Re1 N7 2.283(15) . ?
Re1 C17A 2.077(9) 2_665 ?
Re1 C17A 2.077(9) . ?
Re1 C17A 2.077(9) 4_565 ?
Re1 C17A 2.077(9) 3_655 ?
Mn1 O2 1.903(8) . ?
Mn1 N2 2.030(14) . ?
Mn1 N4 2.302(15) . ?
Mn1 O1 1.861(6) . ?
Mn1 N1 1.954(8) . ?
Mn1 N3 2.208(12) . ?
Mn1 N2A 2.038(11) . ?
Mn1 N3A 2.307(10) . ?
Mn1 N4A 2.267(12) . ?
O2 C16 1.315(14) . ?
C16 C11 1.463(19) . ?
C16 C15 1.359(15) . ?
C16 C11A 1.471(17) . ?
N2 C10 1.249(19) . ?
N2 C9 1.47(2) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C15 1.338(16) . ?
C14 C13 1.40(2) . ?
C14 C13A 1.42(2) . ?
C18 N4 1.15(2) . ?
C17 N3 1.146(15) . ?
O1 C1 1.323(10) . ?
C11 C10 1.50(2) . ?
C11 C12 1.41(2) . ?
N1 C7 1.289(12) . ?
N1 C8 1.460(12) . ?
C15 H15 0.9500 . ?
C1 C2 1.409(11) . ?
C1 C6 1.433(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(14) . ?
C6 C7 1.409(13) . ?
C6 C5 1.393(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(14) . ?
C4 C3 1.339(16) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.43(2) . ?
N8 C21 1.126(8) . ?
C21 C22 1.456(9) . ?
N7 C19 1.138(8) . ?
C19 C20 1.454(9) . ?
N2A C10A 1.250(17) . ?
N2A C9A 1.464(16) . ?
C11A C10A 1.503(19) . ?
C11A C12A 1.397(19) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.36(2) . ?
C10A H10A 0.9500 . ?
C12A H12A 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8 1.450(15) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C17A N3A 1.173(13) . ?
N4A C18A 1.18(2) . ?

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
C18 Re2 C18 80.2(6) 4 2 ?
C18 Re2 C18 131.2(17) 2 . ?
C18 Re2 C18 131.2(17) 4 3 ?
C18 Re2 C18 80.2(6) 3 . ?
C18 Re2 C18 80.2(6) 4 . ?
C18 Re2 C18 80.2(6) 2 3 ?
C18 Re2 N8 65.6(8) 3 . ?
C18 Re2 N8 65.6(8) 4 . ?
C18 Re2 N8 65.6(8) 2 . ?
C18 Re2 N8 65.6(8) . . ?
C18 Re2 C18A 91.7(12) . 4 ?
C18 Re2 C18A 19.8(8) 4 4 ?
C18 Re2 C18A 150.3(11) . 2 ?
C18 Re2 C18A 91.7(12) 2 3 ?
C18 Re2 C18A 150.3(11) 4 3 ?
C18 Re2 C18A 150.3(11) 3 4 ?
C18 Re2 C18A 19.8(8) 3 3 ?
C18 Re2 C18A 19.8(8) 2 2 ?
C18 Re2 C18A 84.2(11) 2 4 ?
C18 Re2 C18A 84.2(11) 3 2 ?
C18 Re2 C18A 91.7(12) 4 2 ?
C18 Re2 C18A 84.2(11) . 3 ?
N6 Re2 C18 114.4(8) . 4 ?
N6 Re2 C18 114.4(8) . . ?
N6 Re2 C18 114.4(8) . 3 ?
N6 Re2 C18 114.4(8) . 2 ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C18A 95.0(5) . 3 ?
N6 Re2 C18A 95.0(5) . 4 ?
N6 Re2 C18A 95.0(5) . . ?
N6 Re2 C18A 95.0(5) . 2 ?
C18A Re2 N8 85.0(5) . . ?
C18A Re2 N8 85.0(5) 2 . ?
C18A Re2 N8 85.0(5) 3 . ?
C18A Re2 N8 85.0(5) 4 . ?
C18A Re2 C18A 89.56(10) 4 . ?
C18A Re2 C18A 169.9(11) 4 3 ?
C18A Re2 C18A 169.9(11) 2 . ?
C18A Re2 C18A 89.56(10) 2 3 ?
C18A Re2 C18A 89.56(10) 3 . ?
C18A Re2 C18A 89.56(9) 2 4 ?
C17 Re1 C17 149.6(12) . 2_665 ?
C17 Re1 C17 86.1(3) 2_665 3_655 ?
C17 Re1 C17 86.1(3) . 3_655 ?
C17 Re1 C17 149.6(12) 3_655 4_565 ?
C17 Re1 C17 86.1(3) . 4_565 ?
C17 Re1 C17 86.1(3) 2_665 4_565 ?
C17 Re1 N7 74.8(6) 4_565 . ?
C17 Re1 N7 74.8(6) . . ?
C17 Re1 N7 74.8(6) 3_655 . ?
C17 Re1 N7 74.8(6) 2_665 . ?
C17 Re1 C17A 162.4(9) 3_655 4_565 ?
C17 Re1 C17A 90.0(8) 4_565 2_665 ?
C17 Re1 C17A 162.4(9) . 2_665 ?
C17 Re1 C17A 12.8(5) 4_565 4_565 ?
C17 Re1 C17A 162.4(9) 4_565 3_655 ?
C17 Re1 C17A 88.7(8) 3_655 2_665 ?
C17 Re1 C17A 88.7(8) . 3_655 ?
C17 Re1 C17A 12.8(5) 3_655 3_655 ?
C17 Re1 C17A 90.0(8) . 4_565 ?
C17 Re1 C17A 88.7(8) 2_665 4_565 ?
C17 Re1 C17A 90.0(8) 2_665 3_655 ?
C17 Re1 C17A 12.8(5) 2_665 2_665 ?
N5 Re1 C17 105.2(6) . 4_565 ?
N5 Re1 C17 105.2(6) . 2_665 ?
N5 Re1 C17 105.2(6) . 3_655 ?
N5 Re1 C17 105.2(6) . . ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 92.4(4) . 3_655 ?
N5 Re1 C17A 92.4(4) . 2_665 ?
N5 Re1 C17A 92.4(4) . 4_565 ?
N5 Re1 C17A 92.4(4) . . ?
C17A Re1 N7 87.6(4) 4_565 . ?
C17A Re1 N7 87.6(4) 3_655 . ?
C17A Re1 N7 87.6(4) . . ?
C17A Re1 N7 87.6(4) 2_665 . ?
C17A Re1 C17A 89.90(4) . 3_655 ?
C17A Re1 C17A 89.90(4) 2_665 3_655 ?
C17A Re1 C17A 175.2(8) . 2_665 ?
C17A Re1 C17A 175.2(8) 4_565 3_655 ?
O2 Mn1 N2 92.5(5) . . ?
O2 Mn1 N4 102.8(7) . . ?
O2 Mn1 N1 171.3(3) . . ?
O2 Mn1 N3 84.7(6) . . ?
O2 Mn1 N2A 90.4(4) . . ?
O2 Mn1 N3A 94.7(5) . . ?
O2 Mn1 N4A 88.3(6) . . ?
N2 Mn1 N4 84.1(9) . . ?
N2 Mn1 N3 95.1(9) . . ?
O1 Mn1 O2 95.4(3) . . ?
O1 Mn1 N2 164.0(7) . . ?
O1 Mn1 N4 80.6(6) . . ?
O1 Mn1 N1 93.3(3) . . ?
O1 Mn1 N3 99.5(6) . . ?
O1 Mn1 N2A 168.1(4) . . ?
O1 Mn1 N3A 87.5(4) . . ?
O1 Mn1 N4A 98.4(5) . . ?
N1 Mn1 N2 79.2(5) . . ?
N1 Mn1 N4 79.0(7) . . ?
N1 Mn1 N3 93.4(6) . . ?
N1 Mn1 N2A 81.0(4) . . ?
N1 Mn1 N3A 85.3(4) . . ?
N1 Mn1 N4A 90.8(5) . . ?
N3 Mn1 N4 172.4(8) . . ?
N2A Mn1 N3A 81.7(5) . . ?
N2A Mn1 N4A 92.1(6) . . ?
N4A Mn1 N3A 173.1(5) . . ?
C16 O2 Mn1 129.3(7) . . ?
O2 C16 C11 121.1(12) . . ?
O2 C16 C15 120.2(10) . . ?
O2 C16 C11A 122.8(11) . . ?
C15 C16 C11 112.6(11) . . ?
C15 C16 C11A 115.9(11) . . ?
C10 N2 Mn1 127.0(12) . . ?
C10 N2 C9 116.5(14) . . ?
C9 N2 Mn1 115.3(12) . . ?
C15 C14 H14 118.9 . . ?
C15 C14 H14A 119.1 . . ?
C15 C14 C13 122.1(13) . . ?
C15 C14 C13A 121.7(13) . . ?
C13 C14 H14 118.9 . . ?
C13A C14 H14A 119.1 . . ?
N4 C18 Re2 167(3) . . ?
C18 N4 Mn1 164(2) . . ?
N3 C17 Re1 176.7(18) . . ?
C1 O1 Mn1 128.6(5) . . ?
C16 C11 C10 123.4(13) . . ?
C12 C11 C16 118.9(15) . . ?
C12 C11 C10 115.1(15) . . ?
C7 N1 Mn1 125.1(6) . . ?
C7 N1 C8 119.9(8) . . ?
C8 N1 Mn1 115.0(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.5(11) . . ?
C14 C15 H15 118.8 . . ?
O1 C1 C2 119.0(8) . . ?
O1 C1 C6 123.7(7) . . ?
C2 C1 C6 117.3(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C17 N3 Mn1 167.1(17) . . ?
C7 C6 C1 122.0(8) . . ?
C5 C6 C1 119.8(9) . . ?
C5 C6 C7 118.2(10) . . ?
C14 C13 H13 122.0 . . ?
C12 C13 C14 116.0(17) . . ?
C12 C13 H13 122.0 . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(10) . . ?
N1 C7 C6 126.9(9) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C6 C5 C4 121.6(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(9) . . ?
C4 C3 H3 118.1 . . ?
N2 C10 C11 123.4(15) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.9(18) . . ?
C13 C12 H12 119.0 . . ?
N2 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C8 C9 N2 105.0(15) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C21 N8 Re2 180.0 . . ?
N8 C21 C22 180.0 . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.000(11) . . ?
C10A N2A Mn1 130.0(10) . . ?
C10A N2A C9A 117.9(11) . . ?
C9A N2A Mn1 112.0(8) . . ?
C16 C11A C10A 122.7(11) . . ?
C12A C11A C16 120.6(13) . . ?
C12A C11A C10A 116.2(13) . . ?
C14 C13A H13A 120.7 . . ?
C12A C13A C14 118.5(15) . . ?
C12A C13A H13A 120.7 . . ?
N2A C10A C11A 122.0(13) . . ?
N2A C10A H10A 119.0 . . ?
C11A C10A H10A 119.0 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.5(15) . . ?
C13A C12A H12A 120.2 . . ?
N2A C9A H9AA 109.6 . . ?
N2A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C8 C9A N2A 110.5(11) . . ?
C8 C9A H9AA 109.6 . . ?
C8 C9A H9AB 109.6 . . ?
N1 C8 H8AA 109.2 . . ?
N1 C8 H8AB 109.2 . . ?
N1 C8 H8BC 110.0 . . ?
N1 C8 H8BD 110.0 . . ?
C9 C8 N1 111.9(13) . . ?
C9 C8 H8AA 109.2 . . ?
C9 C8 H8AB 109.2 . . ?
C9A C8 N1 108.4(9) . . ?
C9A C8 H8BC 110.0 . . ?
C9A C8 H8BD 110.0 . . ?
H8AA C8 H8AB 107.9 . . ?
H8BC C8 H8BD 108.4 . . ?
N3A C17A Re1 171.0(13) . . ?
C17A N3A Mn1 157.3(11) . . ?
C18A N4A Mn1 151.9(16) . . ?
N4A C18A Re2 177.7(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re2 C18 N4 Mn1 -69(18) . . . . ?
Mn1 O2 C16 C11 19(2) . . . . ?
Mn1 O2 C16 C15 169.9(10) . . . . ?
Mn1 O2 C16 C11A -23(2) . . . . ?
Mn1 N2 C10 C11 -2(4) . . . . ?
Mn1 N2 C9 C8 -33(3) . . . . ?
Mn1 O1 C1 C2 175.4(5) . . . . ?
Mn1 O1 C1 C6 -5.4(11) . . . . ?
Mn1 N1 C7 C6 -2(2) . . . . ?
Mn1 N1 C8 C9 -31.6(17) . . . . ?
Mn1 N1 C8 C9A 34.5(12) . . . . ?
Mn1 N2A C10A C11A -1(3) . . . . ?
Mn1 N2A C9A C8 27.7(14) . . . . ?
O2 Mn1 O1 C1 -173.0(6) . . . . ?
O2 C16 C11 C10 -23(3) . . . . ?
O2 C16 C11 C12 176(2) . . . . ?
O2 C16 C15 C14 178.4(13) . . . . ?
O2 C16 C11A C10A 12(3) . . . . ?
O2 C16 C11A C12A -176.2(19) . . . . ?
C16 C11 C10 N2 14(4) . . . . ?
C16 C11 C12 C13 -12(4) . . . . ?
C16 C11A C10A N2A 0(3) . . . . ?
C16 C11A C12A C13A 7(3) . . . . ?
N2 Mn1 O1 C1 68(2) . . . . ?
N2 C9 C8 N1 40(3) . . . . ?
C14 C13 C12 C11 3(5) . . . . ?
C14 C13A C12A C11A -7(4) . . . . ?
N4 Mn1 O1 C1 84.8(9) . . . . ?
O1 C1 C2 C3 -179.7(7) . . . . ?
O1 C1 C6 C7 -1.3(15) . . . . ?
O1 C1 C6 C5 -179.1(10) . . . . ?
C11 C16 C15 C14 -29(2) . . . . ?
N1 Mn1 O1 C1 6.6(7) . . . . ?
C15 C16 C11 C10 -175.5(19) . . . . ?
C15 C16 C11 C12 24(3) . . . . ?
C15 C16 C11A C10A -179.8(16) . . . . ?
C15 C16 C11A C12A -8(3) . . . . ?
C15 C14 C13 C12 -7(4) . . . . ?
C15 C14 C13A C12A 9(3) . . . . ?
C1 C2 C3 C4 -0.2(14) . . . . ?
C1 C6 C7 N1 5(2) . . . . ?
C1 C6 C5 C4 -2.1(19) . . . . ?
C2 C1 C6 C7 177.9(10) . . . . ?
C2 C1 C6 C5 0.1(14) . . . . ?
N3 Mn1 O1 C1 -87.5(8) . . . . ?
C6 C1 C2 C3 1.1(12) . . . . ?
C13 C14 C15 C16 21(3) . . . . ?
C7 N1 C8 C9 146.6(17) . . . . ?
C7 N1 C8 C9A -147.3(12) . . . . ?
C7 C6 C5 C4 180.0(13) . . . . ?
C5 C6 C7 N1 -177.0(13) . . . . ?
C5 C4 C3 C2 -1.8(17) . . . . ?
C3 C4 C5 C6 3.0(19) . . . . ?
C10 N2 C9 C8 158(2) . . . . ?
C10 C11 C12 C13 -174(3) . . . . ?
C12 C11 C10 N2 176(3) . . . . ?
C9 N2 C10 C11 165(3) . . . . ?
N2A Mn1 O1 C1 -54(2) . . . . ?
N2A C9A C8 N1 -39.1(13) . . . . ?
C11A C16 C15 C14 10(2) . . . . ?
C13A C14 C15 C16 -11(2) . . . . ?
C10A N2A C9A C8 -153.0(15) . . . . ?
C10A C11A C12A C13A 179(2) . . . . ?
C12A C11A C10A N2A -172(2) . . . . ?
C9A N2A C10A C11A 179.8(15) . . . . ?
C8 N1 C7 C6 -180.0(12) . . . . ?
N3A Mn1 O1 C1 -78.6(7) . . . . ?
N4A Mn1 O1 C1 97.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_mnremecn_400
_database_code_depnum_ccdc_archive 'CCDC 2410494'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_2_mnremecn_400      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C11 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
_vrf_PLAT971_2_mnremecn_400      
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Re1             2.72 eA-3  
RESPONSE: This alert is from significant residual electron density around
a Re atom, and unavoidable due to spherical approximation of the d and f obital
of the Re atom on the SHELXL refinement.
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.4601(4)
_cell_length_b                   14.4601(4)
_cell_length_c                   18.3914(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3845.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6997
_cell_measurement_temperature    400
_cell_measurement_theta_max      27.8620
_cell_measurement_theta_min      2.5710
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.898
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      400.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    2.00    --    5.00  45.00  30.00   52
  2  ω      1.00  28.00   0.50    2.00    --    5.00  45.00  30.00   54
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1974
_reflns_number_total             2772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         2.509
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.163
_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)+(0.0384P)²+5.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C8_$1
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.750000 0.750000 0.83122(2) 0.04714(12) Uani 1 4 d S TU P . .
Mn1 Mn 0.44803(4) 0.55197(4) 0.750000 0.0483(2) Uani 1 2 d S T P . .
O1 O 0.4141(2) 0.6409(2) 0.68074(18) 0.0677(8) Uani 1 1 d . . . . .
C1 C 0.4456(3) 0.6532(3) 0.6145(3) 0.0630(11) Uani 1 1 d . . . . .
N1 N 0.5489(3) 0.5055(3) 0.6876(2) 0.0776(13) Uani 1 1 d . . . . .
C9 C 0.6234(3) 0.6842(3) 0.8137(3) 0.0692(13) Uani 1 1 d . . . . .
C10 C 0.750000 0.750000 0.6451(7) 0.101(4) Uani 1 4 d S TU P . .
N2 N 0.5555(3) 0.6480(3) 0.8013(4) 0.0982(16) Uani 1 1 d . . . . .
C6 C 0.5191(4) 0.6028(4) 0.5836(3) 0.0830(16) Uani 1 1 d . . . . .
N4 N 0.750000 0.750000 0.7019(7) 0.111(3) Uani 1 4 d S TU P . .
C2 C 0.4051(4) 0.7201(3) 0.5697(3) 0.0726(14) Uani 1 1 d . . . . .
H2 H 0.355820 0.754624 0.587474 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5680(5) 0.5329(5) 0.6239(4) 0.107(2) Uani 1 1 d . . . . .
H7 H 0.618315 0.505328 0.601088 0.128 Uiso 1 1 calc R U . . .
C3 C 0.4359(5) 0.7359(4) 0.5010(4) 0.0908(18) Uani 1 1 d . . . . .
H3 H 0.407660 0.781956 0.473543 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5068(6) 0.6868(5) 0.4709(4) 0.112(2) Uani 1 1 d . . . . .
H4 H 0.526084 0.698041 0.423537 0.135 Uiso 1 1 calc R U . . .
C5 C 0.5485(5) 0.6205(5) 0.5125(4) 0.119(3) Uani 1 1 d . . . . .
H5 H 0.597294 0.586606 0.493146 0.143 Uiso 1 1 calc R U . . .
N3 N 0.750000 0.750000 0.9213(5) 0.083(3) Uani 1 4 d S T P . .
C11 C 0.750000 0.750000 0.5725(11) 0.165(6) Uani 1 4 d S TU P . .
C8 C 0.6086(5) 0.4378(5) 0.7232(4) 0.140(4) Uani 1 1 d D . . . .
H8A H 0.631031 0.393965 0.687443 0.167 Uiso 1 1 calc R U . . .
H8B H 0.661593 0.469192 0.744077 0.167 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 2.089(5) 2_665 ?
Re1 C9 2.089(5) . ?
Re1 C9 2.089(5) 3_655 ?
Re1 C9 2.089(5) 4_565 ?
Re1 N4 2.379(13) . ?
Re1 N3 1.657(9) . ?
Mn1 O1 1.876(3) 8_666 ?
Mn1 O1 1.876(3) . ?
Mn1 N1 1.974(4) . ?
Mn1 N1 1.974(4) 8_666 ?
Mn1 N2 2.288(4) 8_666 ?
Mn1 N2 2.288(4) . ?
O1 C1 1.313(6) . ?
C1 C6 1.408(7) . ?
C1 C2 1.398(6) . ?
N1 C7 1.267(7) . ?
N1 C8 1.460(6) . ?
C9 N2 1.135(6) . ?
C10 N4 1.043(18) . ?
C10 C11 1.34(2) . ?
C6 C7 1.439(8) . ?
C6 C5 1.398(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(8) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.364(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9300 . ?
C8 C8 1.368(11) 8_666 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
C9 Re1 C9 88.63(5) 2_665 3_655 ?
C9 Re1 C9 88.63(5) 4_565 . ?
C9 Re1 C9 88.63(5) 3_655 . ?
C9 Re1 C9 88.63(5) 2_665 4_565 ?
C9 Re1 C9 162.2(3) 3_655 4_565 ?
C9 Re1 C9 162.2(3) 2_665 . ?
C9 Re1 N4 81.11(16) . . ?
C9 Re1 N4 81.11(16) 4_565 . ?
C9 Re1 N4 81.11(16) 2_665 . ?
C9 Re1 N4 81.11(16) 3_655 . ?
N3 Re1 C9 98.89(16) . 2_665 ?
N3 Re1 C9 98.89(16) . . ?
N3 Re1 C9 98.89(16) . 4_565 ?
N3 Re1 C9 98.89(16) . 3_655 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.9(2) 8_666 . ?
O1 Mn1 N1 172.20(16) 8_666 . ?
O1 Mn1 N1 91.84(15) 8_666 8_666 ?
O1 Mn1 N1 91.84(15) . . ?
O1 Mn1 N1 172.20(16) . 8_666 ?
O1 Mn1 N2 91.55(18) . 8_666 ?
O1 Mn1 N2 92.40(18) . . ?
O1 Mn1 N2 91.55(18) 8_666 . ?
O1 Mn1 N2 92.40(19) 8_666 8_666 ?
N1 Mn1 N1 80.5(2) . 8_666 ?
N1 Mn1 N2 86.8(2) 8_666 8_666 ?
N1 Mn1 N2 88.7(2) 8_666 . ?
N1 Mn1 N2 86.8(2) . . ?
N1 Mn1 N2 88.7(2) . 8_666 ?
N2 Mn1 N2 174.1(2) 8_666 . ?
C1 O1 Mn1 129.2(3) . . ?
O1 C1 C6 124.5(4) . . ?
O1 C1 C2 119.6(5) . . ?
C2 C1 C6 115.8(5) . . ?
C7 N1 Mn1 126.3(4) . . ?
C7 N1 C8 119.7(4) . . ?
C8 N1 Mn1 113.8(3) . . ?
N2 C9 Re1 177.2(6) . . ?
N4 C10 C11 180.0 . . ?
C9 N2 Mn1 161.8(5) . . ?
C1 C6 C7 121.7(5) . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 C7 117.5(5) . . ?
C10 N4 Re1 180.0 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(6) . . ?
C3 C2 H2 119.1 . . ?
N1 C7 C6 126.1(5) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(6) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.1(6) . . ?
C5 C4 H4 121.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.4 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C8 C8 N1 111.2(4) 8_666 . ?
C8 C8 H8A 109.4 8_666 . ?
C8 C8 H8B 109.4 8_666 . ?
H8A C8 H8B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -4.8(7) . . . . ?
Mn1 O1 C1 C2 175.1(3) . . . . ?
Mn1 N1 C7 C6 -1.0(12) . . . . ?
Mn1 N1 C8 C8 26.9(13) . . . 8_666 ?
O1 Mn1 O1 C1 -175.4(5) 8_666 . . . ?
O1 C1 C6 C7 -1.1(9) . . . . ?
O1 C1 C6 C5 -179.9(6) . . . . ?
O1 C1 C2 C3 179.4(5) . . . . ?
C1 C6 C7 N1 4.0(12) . . . . ?
C1 C6 C5 C4 -0.2(12) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
N1 Mn1 O1 C1 5.9(4) . . . . ?
N2 Mn1 O1 C1 -82.8(4) 8_666 . . . ?
N2 Mn1 O1 C1 92.8(4) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
C2 C1 C6 C7 179.0(6) . . . . ?
C2 C1 C6 C5 0.3(9) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C7 N1 C8 C8 -157.3(10) . . . 8_666 ?
C7 C6 C5 C4 -179.0(8) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C5 C6 C7 N1 -177.2(8) . . . . ?
C8 N1 C7 C6 -176.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_330_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410492'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_mnremecn_330_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C11 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.4217(4)
_cell_length_b                   14.4217(4)
_cell_length_c                   18.3812(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3823.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    330
_cell_measurement_theta_max      29.5530
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.390
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.990
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_temperature      330.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   0.50    2.00    --    5.00  45.00  30.00   54
  2  ω      2.00  27.00   0.50    2.00    --    5.00  45.00  30.00   50
  3  ω    -99.00   8.00   0.50    2.00    --  -10.20  45.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2123
_reflns_number_total             2765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+6.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C8_$1
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.750000 0.750000 0.33258(2) 0.03997(10) Uani 1 4 d S TU P . .
Mn1 Mn 0.44790(3) 0.55210(3) 0.250000 0.03819(18) Uani 1 2 d S T P . .
O1 O 0.3577(2) 0.5854(2) 0.31902(16) 0.0553(7) Uani 1 1 d . . . . .
C1 C 0.3461(3) 0.5544(3) 0.3859(2) 0.0501(9) Uani 1 1 d . . . . .
C10 C 0.750000 0.750000 0.1474(7) 0.091(3) Uani 1 4 d S TU P . .
N1 N 0.4936(3) 0.4498(3) 0.3118(2) 0.0656(11) Uani 1 1 d . . . . .
C9 C 0.6231(3) 0.6836(3) 0.3156(3) 0.0587(11) Uani 1 1 d . . . . .
N3 N 0.750000 0.750000 0.4227(5) 0.070(2) Uani 1 4 d S T P . .
N2 N 0.5548(3) 0.6474(3) 0.3034(3) 0.0850(15) Uani 1 1 d . . . . .
C6 C 0.3968(4) 0.4806(4) 0.4163(3) 0.0710(15) Uani 1 1 d . . . . .
C2 C 0.2791(3) 0.5953(3) 0.4305(3) 0.0561(11) Uani 1 1 d . . . . .
H2 H 0.244136 0.644497 0.412652 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4668(5) 0.4310(4) 0.3763(3) 0.094(2) Uani 1 1 d . . . . .
H7 H 0.494924 0.381045 0.399407 0.113 Uiso 1 1 calc R U . . .
N4 N 0.750000 0.750000 0.2030(6) 0.101(3) Uani 1 4 d S TU P . .
C3 C 0.2640(3) 0.5646(4) 0.4998(3) 0.0710(14) Uani 1 1 d . . . . .
H3 H 0.218325 0.593156 0.527714 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3136(5) 0.4934(5) 0.5295(3) 0.0922(19) Uani 1 1 d . . . . .
H4 H 0.302591 0.474055 0.576979 0.111 Uiso 1 1 calc R U . . .
C8 C 0.5611(5) 0.3893(4) 0.2756(4) 0.113(3) Uani 1 1 d D . . . .
H8A H 0.603228 0.363565 0.311425 0.136 Uiso 1 1 calc R U . . .
H8B H 0.528983 0.338348 0.252101 0.136 Uiso 1 1 calc R U . . .
C5 C 0.3798(5) 0.4514(5) 0.4881(3) 0.101(2) Uani 1 1 d . . . . .
H5 H 0.414089 0.402787 0.507517 0.121 Uiso 1 1 calc R U . . .
C11 C 0.750000 0.750000 0.0739(10) 0.155(6) Uani 1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 2.088(4) 2_665 ?
Re1 C9 2.088(4) . ?
Re1 C9 2.088(4) 3_655 ?
Re1 C9 2.088(4) 4_565 ?
Re1 N3 1.656(8) . ?
Re1 N4 2.382(12) . ?
Mn1 O1 1.879(3) 8_665 ?
Mn1 O1 1.879(3) . ?
Mn1 N1 1.975(4) 8_665 ?
Mn1 N1 1.975(4) . ?
Mn1 N2 2.287(4) . ?
Mn1 N2 2.287(4) 8_665 ?
O1 C1 1.320(5) . ?
C1 C6 1.407(6) . ?
C1 C2 1.398(6) . ?
C10 N4 1.022(16) . ?
C10 C11 1.351(19) . ?
N1 C7 1.275(7) . ?
N1 C8 1.466(6) . ?
C9 N2 1.137(6) . ?
C6 C7 1.439(7) . ?
C6 C5 1.407(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(8) . ?
C8 C8 1.382(10) 8_665 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?

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
C9 Re1 C9 88.72(4) 2_665 3_655 ?
C9 Re1 C9 88.72(4) 4_565 . ?
C9 Re1 C9 88.72(4) 3_655 . ?
C9 Re1 C9 88.72(4) 2_665 4_565 ?
C9 Re1 C9 162.8(3) 3_655 4_565 ?
C9 Re1 C9 162.8(3) 2_665 . ?
C9 Re1 N4 81.42(15) . . ?
C9 Re1 N4 81.42(15) 4_565 . ?
C9 Re1 N4 81.42(15) 2_665 . ?
C9 Re1 N4 81.42(15) 3_655 . ?
N3 Re1 C9 98.58(15) . 2_665 ?
N3 Re1 C9 98.58(15) . . ?
N3 Re1 C9 98.58(15) . 4_565 ?
N3 Re1 C9 98.58(15) . 3_655 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.86(18) 8_665 . ?
O1 Mn1 N1 91.92(14) 8_665 8_665 ?
O1 Mn1 N1 172.07(15) 8_665 . ?
O1 Mn1 N1 172.07(15) . 8_665 ?
O1 Mn1 N1 91.92(14) . . ?
O1 Mn1 N2 91.33(17) . . ?
O1 Mn1 N2 92.63(17) . 8_665 ?
O1 Mn1 N2 91.33(17) 8_665 8_665 ?
O1 Mn1 N2 92.63(17) 8_665 . ?
N1 Mn1 N1 80.4(2) 8_665 . ?
N1 Mn1 N2 88.7(2) . . ?
N1 Mn1 N2 86.8(2) . 8_665 ?
N1 Mn1 N2 88.7(2) 8_665 8_665 ?
N1 Mn1 N2 86.8(2) 8_665 . ?
N2 Mn1 N2 174.1(2) . 8_665 ?
C1 O1 Mn1 129.1(3) . . ?
O1 C1 C6 124.0(4) . . ?
O1 C1 C2 119.4(4) . . ?
C2 C1 C6 116.5(4) . . ?
N4 C10 C11 180.0 . . ?
C7 N1 Mn1 126.3(3) . . ?
C7 N1 C8 119.8(4) . . ?
C8 N1 Mn1 113.9(3) . . ?
N2 C9 Re1 177.1(6) . . ?
C9 N2 Mn1 160.9(5) . . ?
C1 C6 C7 122.5(4) . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 C7 117.0(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
N1 C7 C6 125.6(5) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C10 N4 Re1 180.0 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C8 C8 N1 110.2(4) 8_665 . ?
C8 C8 H8A 109.6 8_665 . ?
C8 C8 H8B 109.6 8_665 . ?
H8A C8 H8B 108.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -6.6(7) . . . . ?
Mn1 O1 C1 C2 174.1(3) . . . . ?
Mn1 N1 C7 C6 0.8(11) . . . . ?
Mn1 N1 C8 C8 29.7(11) . . . 8_665 ?
O1 Mn1 O1 C1 -173.5(4) 8_665 . . . ?
O1 C1 C6 C7 -0.4(9) . . . . ?
O1 C1 C6 C5 -179.7(6) . . . . ?
O1 C1 C2 C3 179.2(4) . . . . ?
C1 C6 C7 N1 3.3(11) . . . . ?
C1 C6 C5 C4 0.4(11) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
N1 Mn1 O1 C1 8.0(4) . . . . ?
N2 Mn1 O1 C1 -80.7(4) . . . . ?
N2 Mn1 O1 C1 94.9(4) 8_665 . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C2 C1 C6 C7 178.9(6) . . . . ?
C2 C1 C6 C5 -0.3(8) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C7 N1 C8 C8 -153.3(9) . . . 8_665 ?
C7 C6 C5 C4 -178.9(7) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C8 N1 C7 C6 -175.7(7) . . . . ?
C5 C6 C7 N1 -177.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_150_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410486'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mnremecn_150_c_2    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is from a siginificant range of magnitude of temperature
factors of the carbon atoms in the framework, and unavoidable due to 
the disorders of the ligands.
;
_vrf_PLAT315_mnremecn_150_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_weight         982.77
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   14.3719(3)
_cell_length_b                   14.3719(3)
_cell_length_c                   18.0827(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3735.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11376
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4500
_cell_measurement_theta_min      2.6040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50    2.00    --  -10.20  45.00  30.00   52
  2  ω     20.00  60.00   0.50    2.00    --  -10.20  45.00  30.00   80
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4760
_reflns_number_total             5233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         5.091
_refine_diff_density_min         -3.617
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+38.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N8-C21
 1.14 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 C22-C21
 1.456 with sigma of 0.02
 C19-C20
 1.456 with sigma of 0.01
 N7-C19
 1.14 with sigma of 0.02
 C19-N7
 1.137 with sigma of 0.01
 N8-C22
 2.59 with sigma of 0.04
 N7-C20
 2.59 with sigma of 0.04
 Re2-C18 \\sim Re2-C18A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4A
 with sigma of 0.02
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 Re1-N3 \\sim Re1-N3A
 with sigma of 0.04
 Re2-N4 \\sim Re2-N4A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C11-N2 \\sim C11A-N2A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N8 \\sim C21 \\sim C22 \\sim Re2: within 2.5A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2.5A
N7 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Re1 \\sim C17 \\sim N3 \\sim Mn1 \\sim N4A \\sim C18A \\sim Re2: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
Re1 \\sim C17A \\sim N3A \\sim Mn1 \\sim N4 \\sim C18 \\sim Re2: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
Re2 \\sim N6: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
C13 \\sim C12 \\sim C11 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N1 \\sim C8 \\sim C9 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C8 \\sim C9A \\sim N2A \\sim C10A \\sim C11A \\sim C12A \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C8 \\sim C9 \\sim N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N8) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re2, Mn1, C18A, N4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re2, Mn1, C18, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C8, C9, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9A, N2A, C10A, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C17)=Sof(N3)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C18A)=
 Sof(N4A)=1-FVAR(1)
 Sof(C18)=Sof(N4)=Sof(C11)=Sof(N2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H8AA)=
 Sof(H8AB)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=Sof(N3A)=
 Sof(C17A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C15(H15), C4(H4), C5(H5), C7(H7), C13(H13), C12(H12),
 C10(H10), C13A(H13A), C12A(H12A), C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Re2 Re 0.250000 0.250000 0.66879(3) 0.01626(14) Uani 1 4 d DS TU P . .
Re1 Re 0.750000 0.750000 0.83179(6) 0.0584(2) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55170(9) 0.44842(9) 0.74966(7) 0.0233(2) Uani 1 1 d D U . . .
N5 N 0.750000 0.750000 0.9197(6) 0.025(2) Uani 1 4 d S T P A .
O1 O 0.6411(4) 0.4133(4) 0.6807(3) 0.0259(12) Uani 1 1 d . . . . .
N6 N 0.250000 0.250000 0.5747(12) 0.072(5) Uani 1 4 d S TU P A .
C1 C 0.6532(5) 0.4453(5) 0.6124(4) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.7221(6) 0.4040(7) 0.5678(5) 0.0289(18) Uani 1 1 d . . . . .
H2 H 0.759130 0.354542 0.586515 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7354(7) 0.4368(6) 0.4952(5) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.782094 0.407871 0.465939 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3768(7) 0.3185(9) 0.6729(8) 0.015(2) Uani 0.603(11) 1 d D U P A 1
N4 N 0.4478(7) 0.3561(7) 0.6864(7) 0.0192(19) Uani 0.603(11) 1 d D U P A 1
O2 O 0.5835(7) 0.3552(8) 0.8199(4) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.6014(8) 0.5207(7) 0.5814(5) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.698(2) 0.6320(18) 0.7840(15) 0.048(4) Uani 0.397(11) 1 d D U P A 2
C15 C 0.5941(7) 0.2805(7) 0.9334(6) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.646649 0.247316 0.915587 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5640(8) 0.2636(9) 1.0022(7) 0.046(3) Uani 1 1 d D . . . .
N3 N 0.6610(14) 0.5621(14) 0.7719(13) 0.040(3) Uani 0.397(11) 1 d D U P A 2
C16 C 0.5523(10) 0.3434(10) 0.8878(7) 0.067(4) Uani 1 1 d D . . . .
C4 C 0.6868(9) 0.5057(8) 0.4651(6) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.697490 0.524791 0.415554 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4620(12) 0.3797(13) 0.9125(9) 0.040(3) Uani 0.603(11) 1 d D U P A 1
N1 N 0.5040(6) 0.5494(6) 0.6882(5) 0.0372(18) Uani 1 1 d . U . . .
N2 N 0.4353(9) 0.4810(9) 0.8081(7) 0.029(2) Uani 0.603(11) 1 d D U P A 1
C9 C 0.3763(10) 0.5477(10) 0.7692(8) 0.032(3) Uani 0.603(11) 1 d D U P A 1
H9A H 0.330155 0.513896 0.738672 0.038 Uiso 0.603(11) 1 calc R U P A 1
H9B H 0.342002 0.586139 0.805582 0.038 Uiso 0.603(11) 1 calc R U P A 1
C8 C 0.4325(8) 0.6070(7) 0.7225(6) 0.048(2) Uani 1 1 d D U . . .
H8AA H 0.461611 0.656882 0.752306 0.058 Uiso 0.603(11) 1 calc R U P A 1
H8AB H 0.393235 0.636346 0.683954 0.058 Uiso 0.603(11) 1 calc R U P A 1
H8BC H 0.434868 0.670346 0.700981 0.058 Uiso 0.397(11) 1 calc R U P A 2
H8BD H 0.370423 0.580420 0.711534 0.058 Uiso 0.397(11) 1 calc R U P A 2
C5 C 0.6189(9) 0.5496(8) 0.5093(7) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.584251 0.599950 0.489302 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5329(9) 0.5689(7) 0.6218(6) 0.053(4) Uani 1 1 d . . . . .
H7 H 0.504958 0.620903 0.598142 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4761(13) 0.2997(16) 1.0272(10) 0.047(4) Uani 0.603(11) 1 d D U P A 1
H13 H 0.451401 0.281302 1.073666 0.057 Uiso 0.603(11) 1 calc R U P A 1
N8 N 0.250000 0.250000 0.7984(14) 0.087(5) Uani 1 4 d DS TU P A .
C12 C 0.4293(13) 0.3598(14) 0.9838(9) 0.047(4) Uani 0.603(11) 1 d D U P A 1
H12 H 0.374175 0.388745 1.001547 0.056 Uiso 0.603(11) 1 calc R U P A 1
C10 C 0.4069(11) 0.4496(12) 0.8683(8) 0.040(3) Uani 0.603(11) 1 d D U P A 1
H10 H 0.348719 0.470457 0.886969 0.048 Uiso 0.603(11) 1 calc R U P A 1
C21 C 0.250000 0.250000 0.8616(15) 0.103(7) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.9425(17) 0.178(15) Uani 1 4 d DS TU P A .
N7 N 0.750000 0.750000 0.7095(10) 0.104(7) Uani 1 4 d DS TU P A .
C19 C 0.750000 0.750000 0.6470(10) 0.080(6) Uani 1 4 d DS TU P . .
C20 C 0.750000 0.750000 0.5666(10) 0.124(10) Uani 1 4 d DS TU P A .
C13A C 0.509(3) 0.3291(17) 1.0409(12) 0.044(7) Uani 0.397(11) 1 d D U P A 2
H13A H 0.493971 0.321374 1.091681 0.053 Uiso 0.397(11) 1 calc R U P A 2
C12A C 0.480(2) 0.4029(16) 1.0018(11) 0.042(6) Uani 0.397(11) 1 d D U P A 2
H12A H 0.438553 0.445960 1.024794 0.051 Uiso 0.397(11) 1 calc R U P A 2
C11A C 0.5070(17) 0.4188(13) 0.9282(9) 0.029(4) Uani 0.397(11) 1 d D U P A 2
C10A C 0.4621(16) 0.5003(12) 0.8906(10) 0.030(4) Uani 0.397(11) 1 d D U P A 2
H10A H 0.420847 0.538226 0.918488 0.037 Uiso 0.397(11) 1 calc R U P A 2
N2A N 0.4763(15) 0.5208(13) 0.8246(8) 0.032(4) Uani 0.397(11) 1 d D U P A 2
C9A C 0.445(2) 0.6129(16) 0.8009(11) 0.059(7) Uani 0.397(11) 1 d D U P A 2
H9AA H 0.385187 0.629133 0.825345 0.071 Uiso 0.397(11) 1 calc R U P A 2
H9AB H 0.491505 0.660825 0.813423 0.071 Uiso 0.397(11) 1 calc R U P A 2
C18A C 0.3713(11) 0.3177(13) 0.6985(12) 0.013(3) Uani 0.397(11) 1 d D U P A 2
N4A N 0.4386(10) 0.3524(11) 0.7204(11) 0.020(3) Uani 0.397(11) 1 d D U P A 2
N3A N 0.6388(12) 0.5506(11) 0.8154(9) 0.047(3) Uani 0.603(11) 1 d D U P A 1
C17A C 0.6810(14) 0.6212(13) 0.8201(10) 0.048(3) Uani 0.603(11) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 N6 1.70(2) . ?
Re2 C18 2.073(9) 2 ?
Re2 C18 2.073(9) 4 ?
Re2 C18 2.073(9) 3 ?
Re2 C18 2.073(9) . ?
Re2 N8 2.34(3) . ?
Re2 C18A 2.068(12) 3 ?
Re2 C18A 2.068(12) 2 ?
Re2 C18A 2.068(12) 4 ?
Re2 C18A 2.068(12) . ?
Re1 N5 1.589(11) . ?
Re1 C17 2.043(19) 3_655 ?
Re1 C17 2.043(19) 2_665 ?
Re1 C17 2.043(19) 4_565 ?
Re1 C17 2.043(19) . ?
Re1 N7 2.210(18) . ?
Re1 C17A 2.111(17) 2_665 ?
Re1 C17A 2.111(17) 4_565 ?
Re1 C17A 2.111(17) 3_655 ?
Re1 C17A 2.111(17) . ?
Mn1 O1 1.860(6) . ?
Mn1 N4 2.302(10) . ?
Mn1 O2 1.902(8) . ?
Mn1 N3 2.302(15) . ?
Mn1 N1 1.953(8) . ?
Mn1 N2 2.033(11) . ?
Mn1 N2A 2.023(14) . ?
Mn1 N4A 2.198(12) . ?
Mn1 N3A 2.266(13) . ?
O1 C1 1.329(10) . ?
C1 C2 1.407(11) . ?
C1 C6 1.430(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.328(16) . ?
C18 N4 1.179(13) . ?
O2 C16 1.318(14) . ?
C6 C5 1.392(14) . ?
C6 C7 1.407(13) . ?
C17 N3 1.16(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.340(16) . ?
C15 C16 1.361(15) . ?
C14 C13 1.438(19) . ?
C14 C13A 1.41(2) . ?
C16 C11 1.469(17) . ?
C16 C11A 1.461(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(14) . ?
C11 C12 1.402(19) . ?
C11 C10 1.51(2) . ?
N1 C8 1.458(12) . ?
N1 C7 1.302(13) . ?
N2 C9 1.460(16) . ?
N2 C10 1.247(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.448(15) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9A 1.43(2) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.35(2) . ?
N8 C21 1.142(17) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C21 C22 1.463(18) . ?
N7 C19 1.130(8) . ?
C19 C20 1.454(9) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.34(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.41(2) . ?
C11A C10A 1.50(2) . ?
C10A H10A 0.9500 . ?
C10A N2A 1.246(19) . ?
N2A C9A 1.46(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C18A N4A 1.157(15) . ?
N3A C17A 1.19(2) . ?

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
N6 Re2 C18 92.1(4) . 2 ?
N6 Re2 C18 92.1(4) . 3 ?
N6 Re2 C18 92.1(4) . 4 ?
N6 Re2 C18 92.1(4) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C18A 105.1(6) . 3 ?
N6 Re2 C18A 105.1(6) . . ?
N6 Re2 C18A 105.1(6) . 2 ?
N6 Re2 C18A 105.1(6) . 4 ?
C18 Re2 C18 89.93(3) . 3 ?
C18 Re2 C18 89.93(3) 2 3 ?
C18 Re2 C18 89.93(3) 2 4 ?
C18 Re2 C18 175.9(8) . 2 ?
C18 Re2 C18 175.9(8) 3 4 ?
C18 Re2 C18 89.93(3) . 4 ?
C18 Re2 N8 87.9(4) . . ?
C18 Re2 N8 87.9(4) 3 . ?
C18 Re2 N8 87.9(4) 2 . ?
C18 Re2 N8 87.9(4) 4 . ?
C18A Re2 C18 162.8(9) . 2 ?
C18A Re2 C18 90.2(8) 4 2 ?
C18A Re2 C18 88.7(9) . 3 ?
C18A Re2 C18 13.0(5) 3 3 ?
C18A Re2 C18 13.0(5) 2 2 ?
C18A Re2 C18 162.8(9) 4 3 ?
C18A Re2 C18 90.2(8) 2 3 ?
C18A Re2 C18 88.7(9) 3 2 ?
C18A Re2 N8 74.9(6) 2 . ?
C18A Re2 N8 74.9(6) 3 . ?
C18A Re2 N8 74.9(6) 4 . ?
C18A Re2 N8 74.9(6) . . ?
C18A Re2 C18A 86.1(3) 4 . ?
C18A Re2 C18A 86.1(3) 3 . ?
C18A Re2 C18A 86.1(3) 2 3 ?
C18A Re2 C18A 149.9(12) 2 . ?
N5 Re1 C17 115.0(8) . 4_565 ?
N5 Re1 C17 115.0(8) . 2_665 ?
N5 Re1 C17 115.0(8) . . ?
N5 Re1 C17 115.0(8) . 3_655 ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 95.7(5) . 3_655 ?
N5 Re1 C17A 95.7(5) . 4_565 ?
N5 Re1 C17A 95.7(5) . . ?
N5 Re1 C17A 95.7(5) . 2_665 ?
C17 Re1 C17 130.0(17) 2_665 . ?
C17 Re1 C17 130.0(17) 4_565 3_655 ?
C17 Re1 C17 79.7(7) 4_565 . ?
C17 Re1 C17 79.7(6) 2_665 3_655 ?
C17 Re1 C17 79.7(7) 3_655 . ?
C17 Re1 C17 79.7(7) 4_565 2_665 ?
C17 Re1 N7 65.0(8) . . ?
C17 Re1 N7 65.0(8) 4_565 . ?
C17 Re1 N7 65.0(8) 2_665 . ?
C17 Re1 N7 65.0(8) 3_655 . ?
C17 Re1 C17A 91.7(12) . 4_565 ?
C17 Re1 C17A 83.4(12) 3_655 2_665 ?
C17 Re1 C17A 91.7(12) 2_665 3_655 ?
C17 Re1 C17A 19.8(8) 3_655 3_655 ?
C17 Re1 C17A 19.8(8) 2_665 2_665 ?
C17 Re1 C17A 19.8(8) 4_565 4_565 ?
C17 Re1 C17A 83.4(11) 2_665 4_565 ?
C17 Re1 C17A 91.7(12) 4_565 2_665 ?
C17 Re1 C17A 148.9(11) 3_655 4_565 ?
C17 Re1 C17A 83.4(11) . 3_655 ?
C17 Re1 C17A 148.9(11) 4_565 3_655 ?
C17 Re1 C17A 148.9(11) . 2_665 ?
C17A Re1 N7 84.3(5) . . ?
C17A Re1 N7 84.3(5) 4_565 . ?
C17A Re1 N7 84.3(5) 3_655 . ?
C17A Re1 N7 84.3(5) 2_665 . ?
C17A Re1 C17A 89.43(11) 2_665 4_565 ?
C17A Re1 C17A 168.5(11) 4_565 3_655 ?
C17A Re1 C17A 89.43(11) . 4_565 ?
C17A Re1 C17A 168.5(11) . 2_665 ?
C17A Re1 C17A 89.43(11) . 3_655 ?
C17A Re1 C17A 89.43(11) 2_665 3_655 ?
O1 Mn1 N4 87.6(3) . . ?
O1 Mn1 O2 95.2(3) . . ?
O1 Mn1 N3 80.7(6) . . ?
O1 Mn1 N1 93.6(3) . . ?
O1 Mn1 N2 168.2(4) . . ?
O1 Mn1 N2A 163.4(7) . . ?
O1 Mn1 N4A 100.3(6) . . ?
O1 Mn1 N3A 98.4(5) . . ?
O2 Mn1 N4 94.7(5) . . ?
O2 Mn1 N3 102.6(7) . . ?
O2 Mn1 N1 171.2(3) . . ?
O2 Mn1 N2 90.7(4) . . ?
O2 Mn1 N2A 92.5(5) . . ?
O2 Mn1 N4A 84.1(6) . . ?
O2 Mn1 N3A 88.5(6) . . ?
N1 Mn1 N4 85.3(4) . . ?
N1 Mn1 N3 79.2(7) . . ?
N1 Mn1 N2 80.5(4) . . ?
N1 Mn1 N2A 79.1(5) . . ?
N1 Mn1 N4A 94.0(6) . . ?
N1 Mn1 N3A 90.6(6) . . ?
N2 Mn1 N4 81.8(5) . . ?
N2 Mn1 N3A 91.9(6) . . ?
N2A Mn1 N3 83.3(9) . . ?
N2A Mn1 N4A 95.0(9) . . ?
N4A Mn1 N3 173.2(8) . . ?
N3A Mn1 N4 172.9(5) . . ?
C1 O1 Mn1 128.3(5) . . ?
O1 C1 C2 118.6(8) . . ?
O1 C1 C6 123.9(7) . . ?
C2 C1 C6 117.5(8) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(9) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.0(9) . . ?
C4 C3 H3 118.0 . . ?
N4 C18 Re2 170.1(13) . . ?
C18 N4 Mn1 158.0(11) . . ?
C16 O2 Mn1 129.2(7) . . ?
C5 C6 C1 119.9(9) . . ?
C5 C6 C7 117.8(10) . . ?
C7 C6 C1 122.3(8) . . ?
N3 C17 Re1 165(3) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(11) . . ?
C16 C15 H15 118.6 . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 C13A 121.3(14) . . ?
C17 N3 Mn1 164(2) . . ?
O2 C16 C15 120.0(10) . . ?
O2 C16 C11 122.5(11) . . ?
O2 C16 C11A 121.4(12) . . ?
C15 C16 C11 116.2(11) . . ?
C15 C16 C11A 112.8(12) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(10) . . ?
C5 C4 H4 121.1 . . ?
C16 C11 C10 122.7(12) . . ?
C12 C11 C16 120.2(13) . . ?
C12 C11 C10 116.5(13) . . ?
C8 N1 Mn1 115.3(6) . . ?
C7 N1 Mn1 124.9(7) . . ?
C7 N1 C8 119.7(8) . . ?
C9 N2 Mn1 112.3(9) . . ?
C10 N2 Mn1 129.8(10) . . ?
C10 N2 C9 117.8(12) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 N2 110.1(12) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N1 C8 H8AA 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
N1 C8 H8BC 109.3 . . ?
N1 C8 H8BD 109.3 . . ?
C9 C8 N1 107.9(9) . . ?
C9 C8 H8AA 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
H8AA C8 H8AB 108.4 . . ?
H8BC C8 H8BD 108.0 . . ?
C9A C8 N1 111.6(13) . . ?
C9A C8 H8BC 109.3 . . ?
C9A C8 H8BD 109.3 . . ?
C6 C5 C4 121.5(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C6 C7 H7 116.7 . . ?
N1 C7 C6 126.6(9) . . ?
N1 C7 H7 116.7 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(15) . . ?
C12 C13 H13 120.4 . . ?
C21 N8 Re2 180.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C10 H10 119.0 . . ?
N2 C10 C11 122.1(13) . . ?
N2 C10 H10 119.0 . . ?
N8 C21 C22 180.000(17) . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.000(12) . . ?
C14 C13A H13A 121.9 . . ?
C12A C13A C14 116.2(17) . . ?
C12A C13A H13A 121.9 . . ?
C13A C12A H12A 118.7 . . ?
C13A C12A C11A 122.5(18) . . ?
C11A C12A H12A 118.7 . . ?
C16 C11A C10A 123.1(13) . . ?
C12A C11A C16 118.5(15) . . ?
C12A C11A C10A 115.8(15) . . ?
C11A C10A H10A 118.4 . . ?
N2A C10A C11A 123.2(15) . . ?
N2A C10A H10A 118.4 . . ?
C10A N2A Mn1 127.4(12) . . ?
C10A N2A C9A 116.3(15) . . ?
C9A N2A Mn1 115.8(12) . . ?
C8 C9A N2A 106.0(15) . . ?
C8 C9A H9AA 110.5 . . ?
C8 C9A H9AB 110.5 . . ?
N2A C9A H9AA 110.5 . . ?
N2A C9A H9AB 110.5 . . ?
H9AA C9A H9AB 108.7 . . ?
N4A C18A Re2 174.8(19) . . ?
C18A N4A Mn1 166.2(17) . . ?
C17A N3A Mn1 151.1(15) . . ?
N3A C17A Re1 176.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 C17 N3 Mn1 72(16) . . . . ?
Mn1 O1 C1 C2 -175.8(6) . . . . ?
Mn1 O1 C1 C6 5.4(11) . . . . ?
Mn1 O2 C16 C15 -170.1(11) . . . . ?
Mn1 O2 C16 C11 24(3) . . . . ?
Mn1 O2 C16 C11A -19(3) . . . . ?
Mn1 N1 C8 C9 -34.8(12) . . . . ?
Mn1 N1 C8 C9A 30.9(18) . . . . ?
Mn1 N1 C7 C6 1(2) . . . . ?
Mn1 N2 C9 C8 -29.4(14) . . . . ?
Mn1 N2 C10 C11 3(3) . . . . ?
Mn1 N2A C9A C8 30(3) . . . . ?
O1 C1 C2 C3 179.7(7) . . . . ?
O1 C1 C6 C5 180.0(10) . . . . ?
O1 C1 C6 C7 0.8(16) . . . . ?
C1 C2 C3 C4 0.2(15) . . . . ?
C1 C6 C5 C4 0.3(19) . . . . ?
C1 C6 C7 N1 -4(2) . . . . ?
C2 C1 C6 C5 1.1(15) . . . . ?
C2 C1 C6 C7 -178.0(11) . . . . ?
C2 C3 C4 C5 1.2(17) . . . . ?
C3 C4 C5 C6 -1.4(19) . . . . ?
N4 Mn1 O1 C1 78.8(7) . . . . ?
O2 Mn1 O1 C1 173.3(7) . . . . ?
O2 C16 C11 C12 175.7(18) . . . . ?
O2 C16 C11 C10 -13(3) . . . . ?
O2 C16 C11A C12A -177(2) . . . . ?
O2 C16 C11A C10A 22(3) . . . . ?
C6 C1 C2 C3 -1.4(12) . . . . ?
C15 C14 C13 C12 -8(3) . . . . ?
C15 C14 C13A C12A 8(4) . . . . ?
C15 C16 C11 C12 9(3) . . . . ?
C15 C16 C11 C10 -180.0(17) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 175(2) . . . . ?
C14 C15 C16 O2 -178.2(14) . . . . ?
C14 C15 C16 C11 -11(2) . . . . ?
C14 C15 C16 C11A 28(2) . . . . ?
C14 C13 C12 C11 6(3) . . . . ?
C14 C13A C12A C11A -5(5) . . . . ?
N3 Mn1 O1 C1 -84.7(9) . . . . ?
C16 C15 C14 C13 11(2) . . . . ?
C16 C15 C14 C13A -22(3) . . . . ?
C16 C11 C12 C13 -7(3) . . . . ?
C16 C11 C10 N2 0(3) . . . . ?
C16 C11A C10A N2A -16(4) . . . . ?
N1 Mn1 O1 C1 -6.3(7) . . . . ?
N1 C8 C9A N2A -37(3) . . . . ?
N2 Mn1 O1 C1 53(2) . . . . ?
N2 C9 C8 N1 40.1(14) . . . . ?
C9 N2 C10 C11 179.3(16) . . . . ?
C8 N1 C7 C6 179.6(13) . . . . ?
C5 C6 C7 N1 176.5(14) . . . . ?
C7 C6 C5 C4 179.5(13) . . . . ?
C7 N1 C8 C9 146.8(12) . . . . ?
C7 N1 C8 C9A -147.4(18) . . . . ?
C12 C11 C10 N2 171(2) . . . . ?
C10 C11 C12 C13 -178(2) . . . . ?
C10 N2 C9 C8 153.8(15) . . . . ?
C13A C12A C11A C16 13(5) . . . . ?
C13A C12A C11A C10A 176(3) . . . . ?
C12A C11A C10A N2A -177(3) . . . . ?
C11A C10A N2A Mn1 5(4) . . . . ?
C11A C10A N2A C9A -167(3) . . . . ?
C10A N2A C9A C8 -157(2) . . . . ?
N2A Mn1 O1 C1 -69(2) . . . . ?
N4A Mn1 O1 C1 88.4(8) . . . . ?
N3A Mn1 O1 C1 -97.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_350_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410493'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT315_mnremecn_350_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C11 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.4280(3)
_cell_length_b                   14.4280(3)
_cell_length_c                   18.3832(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3826.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    350
_cell_measurement_theta_max      29.3560
_cell_measurement_theta_min      2.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.975
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_temperature      350
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   0.50    2.00    --    5.00  45.00  30.00   54
  2  ω      2.00  27.00   0.50    2.00    --    5.00  45.00  30.00   50
  3  ω    -99.00   8.00   0.50    2.00    --  -10.20  45.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2059
_reflns_number_total             2763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.160
_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)+(0.0363P)²+5.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C8_$1
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.250000 0.250000 0.66776(2) 0.04188(10) Uani 1 4 d S TU P . .
Mn1 Mn 0.55206(3) 0.44794(3) 0.750000 0.04103(18) Uani 1 2 d S T P . .
O1 O 0.6419(2) 0.4144(2) 0.68095(16) 0.0591(7) Uani 1 1 d . . . . .
C1 C 0.6538(3) 0.4455(3) 0.6143(2) 0.0536(10) Uani 1 1 d . . . . .
N1 N 0.5062(3) 0.5500(3) 0.6880(2) 0.0690(11) Uani 1 1 d . . . . .
C9 C 0.3769(3) 0.3162(3) 0.6849(3) 0.0621(12) Uani 1 1 d . . . . .
N2 N 0.4450(3) 0.3524(3) 0.6973(3) 0.0896(15) Uani 1 1 d . . . . .
C6 C 0.6031(4) 0.5193(4) 0.5836(3) 0.0734(14) Uani 1 1 d . . . . .
C2 C 0.7206(3) 0.4049(4) 0.5696(3) 0.0617(12) Uani 1 1 d . . . . .
H2 H 0.755408 0.355599 0.587380 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5333(5) 0.5688(4) 0.6238(3) 0.097(2) Uani 1 1 d . . . . .
H7 H 0.505539 0.619010 0.600779 0.116 Uiso 1 1 calc R U . . .
C3 C 0.7360(3) 0.4355(4) 0.5007(3) 0.0760(15) Uani 1 1 d . . . . .
H3 H 0.781903 0.407157 0.473023 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4386(5) 0.6100(4) 0.7239(3) 0.120(3) Uani 1 1 d D . . . .
H8A H 0.470375 0.661769 0.746477 0.144 Uiso 1 1 calc R U . . .
H8B H 0.395791 0.634482 0.688070 0.144 Uiso 1 1 calc R U . . .
C4 C 0.6864(5) 0.5066(5) 0.4706(3) 0.098(2) Uani 1 1 d . . . . .
H4 H 0.697328 0.525703 0.423049 0.117 Uiso 1 1 calc R U . . .
C5 C 0.6204(5) 0.5487(5) 0.5123(4) 0.107(2) Uani 1 1 d . . . . .
H5 H 0.586415 0.597654 0.492992 0.128 Uiso 1 1 calc R U . . .
N3 N 0.250000 0.250000 0.5777(4) 0.073(2) Uani 1 4 d S T P . .
C11 C 0.250000 0.250000 0.9263(10) 0.157(6) Uani 1 4 d S TU P . .
C10 C 0.250000 0.250000 0.8535(7) 0.093(3) Uani 1 4 d S TU P . .
N4 N 0.250000 0.250000 0.7977(7) 0.104(3) Uani 1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 2.089(4) 2 ?
Re1 C9 2.089(4) . ?
Re1 C9 2.089(4) 3 ?
Re1 C9 2.089(4) 4 ?
Re1 N3 1.655(8) . ?
Re1 N4 2.389(12) . ?
Mn1 O1 1.878(3) 8_666 ?
Mn1 O1 1.878(3) . ?
Mn1 N1 1.976(4) 8_666 ?
Mn1 N1 1.976(4) . ?
Mn1 N2 2.285(4) . ?
Mn1 N2 2.285(4) 8_666 ?
O1 C1 1.317(5) . ?
C1 C6 1.409(6) . ?
C1 C2 1.395(6) . ?
N1 C7 1.273(6) . ?
N1 C8 1.461(6) . ?
C9 N2 1.137(5) . ?
C6 C7 1.438(7) . ?
C6 C5 1.401(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(7) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.367(8) . ?
C8 C8 1.379(10) 8_666 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.365(8) . ?
C5 H5 0.9300 . ?
C11 C10 1.339(19) . ?
C10 N4 1.025(16) . ?

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
C9 Re1 C9 88.70(4) 2 3 ?
C9 Re1 C9 88.70(5) 4 . ?
C9 Re1 C9 88.70(5) 3 . ?
C9 Re1 C9 88.70(4) 2 4 ?
C9 Re1 C9 162.7(3) 3 4 ?
C9 Re1 C9 162.7(3) 2 . ?
C9 Re1 N4 81.33(15) . . ?
C9 Re1 N4 81.33(15) 4 . ?
C9 Re1 N4 81.33(15) 2 . ?
C9 Re1 N4 81.33(15) 3 . ?
N3 Re1 C9 98.67(15) . 2 ?
N3 Re1 C9 98.67(15) . . ?
N3 Re1 C9 98.67(15) . 4 ?
N3 Re1 C9 98.67(15) . 3 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.82(18) 8_666 . ?
O1 Mn1 N1 91.89(14) 8_666 8_666 ?
O1 Mn1 N1 172.14(15) 8_666 . ?
O1 Mn1 N1 172.14(15) . 8_666 ?
O1 Mn1 N1 91.89(14) . . ?
O1 Mn1 N2 91.43(17) . . ?
O1 Mn1 N2 92.53(17) . 8_666 ?
O1 Mn1 N2 91.43(17) 8_666 8_666 ?
O1 Mn1 N2 92.53(17) 8_666 . ?
N1 Mn1 N1 80.4(2) 8_666 . ?
N1 Mn1 N2 88.8(2) . . ?
N1 Mn1 N2 86.7(2) . 8_666 ?
N1 Mn1 N2 88.8(2) 8_666 8_666 ?
N1 Mn1 N2 86.7(2) 8_666 . ?
N2 Mn1 N2 174.1(2) . 8_666 ?
C1 O1 Mn1 129.2(3) . . ?
O1 C1 C6 124.2(4) . . ?
O1 C1 C2 119.6(4) . . ?
C2 C1 C6 116.1(4) . . ?
C7 N1 Mn1 126.2(3) . . ?
C7 N1 C8 119.9(4) . . ?
C8 N1 Mn1 113.8(3) . . ?
N2 C9 Re1 177.1(5) . . ?
C9 N2 Mn1 161.2(5) . . ?
C1 C6 C7 122.2(4) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 117.1(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
N1 C7 C6 125.9(5) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(5) . . ?
C4 C3 H3 118.8 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C8 C8 N1 110.7(4) 8_666 . ?
C8 C8 H8A 109.5 8_666 . ?
C8 C8 H8B 109.5 8_666 . ?
H8A C8 H8B 108.1 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
N4 C10 C11 180.0 . . ?
C10 N4 Re1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 6.0(6) . . . . ?
Mn1 O1 C1 C2 -174.3(3) . . . . ?
Mn1 N1 C7 C6 -0.1(11) . . . . ?
Mn1 N1 C8 C8 -28.5(11) . . . 8_666 ?
O1 Mn1 O1 C1 174.0(4) 8_666 . . . ?
O1 C1 C6 C7 0.9(8) . . . . ?
O1 C1 C6 C5 179.6(6) . . . . ?
O1 C1 C2 C3 -179.2(4) . . . . ?
C1 C6 C7 N1 -3.8(11) . . . . ?
C1 C6 C5 C4 0.2(11) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
N1 Mn1 O1 C1 -7.5(4) . . . . ?
N2 Mn1 O1 C1 81.3(4) . . . . ?
N2 Mn1 O1 C1 -94.3(4) 8_666 . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C2 C1 C6 C7 -178.8(6) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C7 N1 C8 C8 154.7(9) . . . 8_666 ?
C7 C6 C5 C4 179.0(7) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C8 N1 C7 C6 176.2(7) . . . . ?
C5 C6 C7 N1 177.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_250_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410489'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mnremecn_250_c_2    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.8 Ratio 
RESPONSE: This alert is from a siginificant range of magnitude of temperature
factors of the carbon atoms in the framework, and unavoidable due to 
the disorders of the ligands.
;
_vrf_PLAT315_mnremecn_250_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   14.3963(3)
_cell_length_b                   14.3963(3)
_cell_length_c                   18.2533(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3783.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    250
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      2.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.051
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   0.50    2.00    --    5.00  45.00  30.00   54
  2  ω      2.00  27.00   0.50    2.00    --    5.00  45.00  30.00   50
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             5162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00164(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+16.7350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.498(3)
 0.502(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N7-C19
 1.14 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 N8-C21
 1.14 with sigma of 0.02
 C22-N8
 2.593 with sigma of 0.02
 C19-N7
 1.137 with sigma of 0.01
 C21-N8
 1.137 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 N7-C20
 2.59 with sigma of 0.04
 N8-C22
 2.59 with sigma of 0.04
 Re2-C17 \\sim Re2-C17A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 Re2-N3 \\sim Re2-N3A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 N1-C9 \\sim N1-C9A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 Re2-N5 \\sim Re1-N6
 with sigma of 0.02
 Re1-C18 \\sim Re1-C18A
 with sigma of 0.02
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4A
 with sigma of 0.02
 Re1-N4 \\sim Re1-N4A
 with sigma of 0.04
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re2 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C9 \\sim C14 \\sim C8: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re1 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Re2 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C18A \\sim N4A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C18 \\sim N4 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
5. Rigid body (RIGU) restrains
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H14A)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C17A)=
 Sof(N3A)=1-FVAR(1)
 Sof(N2)=Sof(H14)=Sof(C11)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C17)=Sof(N3)=
 Sof(H8AA)=Sof(H8AB)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=
 FVAR(1)
 Sof(N4A)=Sof(C18A)=1-FVAR(2)
 Sof(C18)=Sof(N4)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8BC,H8BD), C8(H8AA,H8AB), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C15(H15), C14(H14), C14(H14A), C5(H5), C4(H4), C13(H13),
 C7(H7), C12(H12), C10(H10), C13A(H13A), C12A(H12A), C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.250000 0.250000 0.16781(3) 0.02449(12) Uani 1 4 d DS TU P . .
Re2 Re 0.750000 0.750000 0.33280(4) 0.05296(17) Uani 1 4 d DS TU P . .
Mn1 Mn 0.44816(8) 0.55195(8) 0.24987(7) 0.03106(19) Uani 1 1 d D U . . .
O1 O 0.4133(3) 0.6411(3) 0.1809(3) 0.0352(11) Uani 1 1 d . . . . .
N1 N 0.5495(5) 0.5053(5) 0.1865(4) 0.0445(16) Uani 1 1 d D . . . .
N2 N 0.5193(13) 0.4749(16) 0.3220(8) 0.040(4) Uani 0.350(13) 1 d D U P A 1
C1 C 0.4452(5) 0.6534(4) 0.1137(4) 0.0323(15) Uani 1 1 d . . . . .
O2 O 0.3547(5) 0.5828(5) 0.3193(3) 0.070(2) Uani 1 1 d . . . . .
C18 C 0.3199(17) 0.3657(15) 0.203(2) 0.028(4) Uani 0.35(4) 1 d D U P A 1
C6 C 0.5206(6) 0.6008(7) 0.0846(5) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.3444(7) 0.5540(7) 0.3871(6) 0.060(2) Uani 1 1 d D . . . .
C3 C 0.4365(6) 0.7351(7) -0.0025(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.408710 0.781719 -0.031074 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4028(6) 0.7225(5) 0.0682(5) 0.0410(19) Uani 1 1 d . . . . .
H2 H 0.353202 0.758574 0.085786 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2812(6) 0.5933(7) 0.4311(5) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.246331 0.643192 0.412519 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2647(8) 0.5659(7) 0.4996(6) 0.062(3) Uani 1 1 d D U . . .
H14 H 0.209082 0.583557 0.522705 0.074 Uiso 0.350(13) 1 calc R U P A 1
H14A H 0.228801 0.603119 0.531018 0.074 Uiso 0.650(13) 1 calc R U P A 2
C11 C 0.4173(13) 0.5065(16) 0.4282(8) 0.035(5) Uani 0.350(13) 1 d D U P A 1
C9 C 0.6118(16) 0.444(2) 0.3001(10) 0.085(8) Uani 0.350(13) 1 d D U P A 1
H9A H 0.658635 0.490688 0.313695 0.102 Uiso 0.350(13) 1 calc R U P A 1
H9B H 0.627552 0.385196 0.323562 0.102 Uiso 0.350(13) 1 calc R U P A 1
C5 C 0.5485(7) 0.6186(8) 0.0090(6) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.596934 0.583617 -0.011840 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5046(7) 0.6867(8) -0.0329(5) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.522867 0.697965 -0.081540 0.071 Uiso 1 1 calc R U . . .
N4 N 0.3531(14) 0.4346(14) 0.222(2) 0.038(4) Uani 0.35(4) 1 d D U P A 1
C17 C 0.6251(15) 0.6946(18) 0.2945(17) 0.049(4) Uani 0.350(13) 1 d D U P A 1
N3 N 0.5598(13) 0.6620(13) 0.2766(14) 0.045(3) Uani 0.350(13) 1 d D U P A 1
C8 C 0.6077(7) 0.4340(8) 0.2232(6) 0.074(4) Uani 1 1 d D U . . .
H8BC H 0.637204 0.394225 0.186340 0.089 Uiso 0.650(13) 1 calc R U P A 2
H8BD H 0.656701 0.464218 0.251840 0.089 Uiso 0.650(13) 1 calc R U P A 2
H8AA H 0.582790 0.372362 0.211684 0.089 Uiso 0.350(13) 1 calc R U P A 1
H8AB H 0.670862 0.437310 0.203301 0.089 Uiso 0.350(13) 1 calc R U P A 1
C13 C 0.3303(17) 0.510(2) 0.5384(12) 0.055(8) Uani 0.350(13) 1 d D U P A 1
H13 H 0.325439 0.497766 0.588813 0.066 Uiso 0.350(13) 1 calc R U P A 1
C7 C 0.5672(6) 0.5332(7) 0.1252(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.618766 0.505685 0.102259 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4007(15) 0.4759(19) 0.4960(10) 0.046(6) Uani 0.350(13) 1 d D U P A 1
H12 H 0.438937 0.428960 0.515388 0.055 Uiso 0.350(13) 1 calc R U P A 1
C10 C 0.4984(12) 0.4592(16) 0.3931(9) 0.041(5) Uani 0.350(13) 1 d D U P A 1
H10 H 0.535146 0.418209 0.420737 0.049 Uiso 0.350(13) 1 calc R U P A 1
N6 N 0.250000 0.250000 0.0763(6) 0.072(4) Uani 1 4 d DS TU P A .
N5 N 0.750000 0.750000 0.4197(6) 0.047(3) Uani 1 4 d DS T P A .
N7 N 0.750000 0.750000 0.2090(8) 0.092(3) Uani 1 4 d DS TU P A .
C19 C 0.750000 0.750000 0.1475(8) 0.073(4) Uani 1 4 d DS TU P . .
C20 C 0.750000 0.750000 0.0680(8) 0.135(8) Uani 1 4 d DS TU P A .
N8 N 0.250000 0.250000 0.2984(10) 0.087(4) Uani 1 4 d DS TU P A .
C21 C 0.250000 0.250000 0.3606(10) 0.107(5) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.4402(11) 0.175(10) Uani 1 4 d DS TU P A .
C13A C 0.3019(14) 0.4793(13) 0.5252(9) 0.070(6) Uani 0.650(13) 1 d D U P A 2
H13A H 0.284919 0.454910 0.571001 0.084 Uiso 0.650(13) 1 calc R U P A 2
C12A C 0.3629(13) 0.4336(13) 0.4804(8) 0.070(5) Uani 0.650(13) 1 d D U P A 2
H12A H 0.390711 0.378142 0.496425 0.084 Uiso 0.650(13) 1 calc R U P A 2
C11A C 0.3831(11) 0.4672(11) 0.4145(7) 0.050(4) Uani 0.650(13) 1 d D U P A 2
C10A C 0.4525(12) 0.4093(11) 0.3731(8) 0.064(4) Uani 0.650(13) 1 d D U P A 2
H10A H 0.474692 0.353492 0.393342 0.077 Uiso 0.650(13) 1 calc R U P A 2
N2A N 0.4826(8) 0.4377(7) 0.3071(5) 0.036(2) Uani 0.650(13) 1 d D U P A 2
C9A C 0.5495(9) 0.3784(8) 0.2709(7) 0.042(3) Uani 0.650(13) 1 d D U P A 2
H9AA H 0.517048 0.330955 0.242161 0.051 Uiso 0.650(13) 1 calc R U P A 2
H9AB H 0.588055 0.346897 0.307545 0.051 Uiso 0.650(13) 1 calc R U P A 2
C17A C 0.6175(9) 0.6792(11) 0.3252(9) 0.050(3) Uani 0.650(13) 1 d D U P A 2
N3A N 0.5506(9) 0.6402(9) 0.3154(7) 0.053(3) Uani 0.650(13) 1 d D U P A 2
N4A N 0.3548(7) 0.4477(7) 0.1899(11) 0.034(3) Uani 0.65(4) 1 d D U P A 2
C18A C 0.3176(8) 0.3771(6) 0.1779(9) 0.020(2) Uani 0.65(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C18 2.049(13) . ?
Re1 C18 2.049(13) 2 ?
Re1 C18 2.049(13) 3 ?
Re1 C18 2.049(13) 4 ?
Re1 N6 1.671(11) . ?
Re1 N8 2.383(17) . ?
Re1 C18A 2.081(8) 3 ?
Re1 C18A 2.081(8) 4 ?
Re1 C18A 2.081(8) 2 ?
Re1 C18A 2.081(8) . ?
Re2 C17 2.088(16) 3_655 ?
Re2 C17 2.088(16) 2_665 ?
Re2 C17 2.088(16) 4_565 ?
Re2 C17 2.088(16) . ?
Re2 N5 1.586(11) . ?
Re2 N7 2.260(14) . ?
Re2 C17A 2.167(13) 4_565 ?
Re2 C17A 2.167(13) 2_665 ?
Re2 C17A 2.167(13) 3_655 ?
Re2 C17A 2.167(13) . ?
Mn1 O1 1.866(5) . ?
Mn1 N1 1.979(7) . ?
Mn1 N2 2.003(13) . ?
Mn1 O2 1.901(6) . ?
Mn1 N4 2.235(13) . ?
Mn1 N3 2.309(13) . ?
Mn1 N2A 2.010(9) . ?
Mn1 N3A 2.284(10) . ?
Mn1 N4A 2.293(9) . ?
O1 C1 1.323(9) . ?
N1 C8 1.484(10) . ?
N1 C7 1.216(10) . ?
N2 C9 1.458(18) . ?
N2 C10 1.352(18) . ?
C1 C6 1.426(11) . ?
C1 C2 1.432(10) . ?
O2 C16 1.313(11) . ?
C18 N4 1.152(15) . ?
C6 C5 1.460(13) . ?
C6 C7 1.395(11) . ?
C16 C15 1.339(13) . ?
C16 C11 1.461(18) . ?
C16 C11A 1.458(15) . ?
C3 H3 0.9400 . ?
C3 C2 1.391(13) . ?
C3 C4 1.324(15) . ?
C2 H2 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.332(14) . ?
C14 H14 0.9400 . ?
C14 H14A 0.9400 . ?
C14 C13 1.43(2) . ?
C14 C13A 1.434(18) . ?
C11 C12 1.336(19) . ?
C11 C10 1.496(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.413(18) . ?
C5 H5 0.9400 . ?
C5 C4 1.395(14) . ?
C4 H4 0.9400 . ?
C17 N3 1.101(18) . ?
C8 H8BC 0.9800 . ?
C8 H8BD 0.9800 . ?
C8 H8AA 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 C9A 1.450(12) . ?
C13 H13 0.9400 . ?
C13 C12 1.37(2) . ?
C7 H7 0.9400 . ?
C12 H12 0.9400 . ?
C10 H10 0.9400 . ?
N7 C19 1.123(8) . ?
C19 C20 1.450(9) . ?
N8 C21 1.135(8) . ?
C21 C22 1.455(9) . ?
C13A H13A 0.9400 . ?
C13A C12A 1.368(18) . ?
C12A H12A 0.9400 . ?
C12A C11A 1.329(16) . ?
C11A C10A 1.504(16) . ?
C10A H10A 0.9400 . ?
C10A N2A 1.345(15) . ?
N2A C9A 1.447(13) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C17A N3A 1.129(15) . ?
N4A C18A 1.169(11) . ?

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
C18 Re1 C18 144(2) . 2 ?
C18 Re1 C18 84.4(6) 2 3 ?
C18 Re1 C18 84.4(6) . 4 ?
C18 Re1 C18 144(2) 4 3 ?
C18 Re1 C18 84.4(6) . 3 ?
C18 Re1 C18 84.4(6) 2 4 ?
C18 Re1 N8 71.8(10) 4 . ?
C18 Re1 N8 71.8(10) . . ?
C18 Re1 N8 71.8(10) 2 . ?
C18 Re1 N8 71.8(10) 3 . ?
C18 Re1 C18A 156.5(14) 3 4 ?
C18 Re1 C18A 85.4(11) . 4 ?
C18 Re1 C18A 91.4(9) 3 2 ?
C18 Re1 C18A 85.4(11) 2 3 ?
C18 Re1 C18A 91.4(9) . 3 ?
C18 Re1 C18A 13.5(8) 4 4 ?
C18 Re1 C18A 156.5(14) 4 3 ?
C18 Re1 C18A 13.5(8) 2 2 ?
C18 Re1 C18A 91.4(9) 2 4 ?
C18 Re1 C18A 85.4(11) 4 2 ?
C18 Re1 C18A 156.5(14) . 2 ?
C18 Re1 C18A 13.5(8) 3 3 ?
N6 Re1 C18 108.2(10) . . ?
N6 Re1 C18 108.2(10) . 3 ?
N6 Re1 C18 108.2(10) . 4 ?
N6 Re1 C18 108.2(10) . 2 ?
N6 Re1 N8 180.0 . . ?
N6 Re1 C18A 95.1(5) . 3 ?
N6 Re1 C18A 95.1(5) . 4 ?
N6 Re1 C18A 95.1(5) . . ?
N6 Re1 C18A 95.1(5) . 2 ?
C18A Re1 N8 84.9(5) . . ?
C18A Re1 N8 84.9(5) 2 . ?
C18A Re1 N8 84.9(5) 3 . ?
C18A Re1 N8 84.9(5) 4 . ?
C18A Re1 C18A 89.55(9) 4 . ?
C18A Re1 C18A 169.9(10) 4 3 ?
C18A Re1 C18A 169.9(10) 2 . ?
C18A Re1 C18A 89.55(9) 2 3 ?
C18A Re1 C18A 89.55(9) 3 . ?
C18A Re1 C18A 89.55(9) 2 4 ?
C17 Re2 C17 140.9(18) . 2_665 ?
C17 Re2 C17 83.6(6) 2_665 3_655 ?
C17 Re2 C17 83.6(6) . 3_655 ?
C17 Re2 C17 140.9(18) 3_655 4_565 ?
C17 Re2 C17 83.6(6) . 4_565 ?
C17 Re2 C17 83.6(6) 2_665 4_565 ?
C17 Re2 N7 70.4(9) 4_565 . ?
C17 Re2 N7 70.4(9) . . ?
C17 Re2 N7 70.4(9) 3_655 . ?
C17 Re2 N7 70.4(9) 2_665 . ?
C17 Re2 C17A 156.4(12) 3_655 4_565 ?
C17 Re2 C17A 84.8(10) 4_565 2_665 ?
C17 Re2 C17A 156.4(12) . 2_665 ?
C17 Re2 C17A 16.4(8) 4_565 4_565 ?
C17 Re2 C17A 156.4(12) 4_565 3_655 ?
C17 Re2 C17A 92.7(10) 3_655 2_665 ?
C17 Re2 C17A 92.7(10) . 3_655 ?
C17 Re2 C17A 16.4(8) 3_655 3_655 ?
C17 Re2 C17A 84.8(10) . 4_565 ?
C17 Re2 C17A 92.7(10) 2_665 4_565 ?
C17 Re2 C17A 84.8(10) 2_665 3_655 ?
C17 Re2 C17A 16.4(8) 2_665 2_665 ?
N5 Re2 C17 109.6(9) . 4_565 ?
N5 Re2 C17 109.6(9) . 2_665 ?
N5 Re2 C17 109.6(9) . 3_655 ?
N5 Re2 C17 109.6(9) . . ?
N5 Re2 N7 180.0 . . ?
N5 Re2 C17A 93.7(4) . 3_655 ?
N5 Re2 C17A 93.7(4) . . ?
N5 Re2 C17A 93.7(4) . 4_565 ?
N5 Re2 C17A 93.7(4) . 2_665 ?
C17A Re2 N7 86.3(4) . . ?
C17A Re2 N7 86.3(4) 3_655 . ?
C17A Re2 N7 86.3(4) 2_665 . ?
C17A Re2 N7 86.3(4) 4_565 . ?
C17A Re2 C17A 172.6(9) . 2_665 ?
C17A Re2 C17A 172.6(9) 4_565 3_655 ?
C17A Re2 C17A 89.76(6) 2_665 3_655 ?
C17A Re2 C17A 89.77(6) . 3_655 ?
O1 Mn1 N1 92.2(2) . . ?
O1 Mn1 N2 164.0(7) . . ?
O1 Mn1 O2 95.66(19) . . ?
O1 Mn1 N4 101.5(10) . . ?
O1 Mn1 N3 81.8(6) . . ?
O1 Mn1 N2A 168.3(4) . . ?
O1 Mn1 N3A 98.3(4) . . ?
O1 Mn1 N4A 88.3(4) . . ?
N1 Mn1 N2 79.5(4) . . ?
N1 Mn1 N4 93.4(7) . . ?
N1 Mn1 N3 80.9(7) . . ?
N1 Mn1 N2A 81.0(3) . . ?
N1 Mn1 N3A 91.0(4) . . ?
N1 Mn1 N4A 86.1(4) . . ?
N2 Mn1 N4 92.7(12) . . ?
N2 Mn1 N3 83.4(9) . . ?
O2 Mn1 N1 172.1(3) . . ?
O2 Mn1 N2 93.1(4) . . ?
O2 Mn1 N4 84.1(7) . . ?
O2 Mn1 N3 101.0(7) . . ?
O2 Mn1 N2A 91.1(3) . . ?
O2 Mn1 N3A 88.7(4) . . ?
O2 Mn1 N4A 93.2(5) . . ?
N4 Mn1 N3 173.6(7) . . ?
N2A Mn1 N3A 91.3(5) . . ?
N2A Mn1 N4A 81.8(6) . . ?
N3A Mn1 N4A 172.9(5) . . ?
C1 O1 Mn1 128.6(4) . . ?
C8 N1 Mn1 112.8(5) . . ?
C7 N1 Mn1 125.5(5) . . ?
C7 N1 C8 121.7(7) . . ?
C9 N2 Mn1 117.0(11) . . ?
C10 N2 Mn1 127.5(11) . . ?
C10 N2 C9 114.6(13) . . ?
O1 C1 C6 122.6(7) . . ?
O1 C1 C2 118.9(7) . . ?
C6 C1 C2 118.5(7) . . ?
C16 O2 Mn1 129.4(6) . . ?
N4 C18 Re1 175(2) . . ?
C1 C6 C5 117.9(8) . . ?
C7 C6 C1 122.6(7) . . ?
C7 C6 C5 119.5(8) . . ?
O2 C16 C15 120.6(9) . . ?
O2 C16 C11 123.4(10) . . ?
O2 C16 C11A 123.4(9) . . ?
C15 C16 C11 112.2(10) . . ?
C15 C16 C11A 114.6(9) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C4 C3 C2 125.4(9) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 H2 120.7 . . ?
C16 C15 H15 118.0 . . ?
C14 C15 C16 124.0(10) . . ?
C14 C15 H15 118.0 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 H14A 120.1 . . ?
C15 C14 C13 120.9(12) . . ?
C15 C14 C13A 119.7(11) . . ?
C13 C14 H14 119.5 . . ?
C13A C14 H14A 120.1 . . ?
C16 C11 C10 123.6(12) . . ?
C12 C11 C16 120.2(14) . . ?
C12 C11 C10 112.7(15) . . ?
N2 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C8 C9 N2 105.4(14) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 118.4(9) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C18 N4 Mn1 167(2) . . ?
N3 C17 Re2 177(3) . . ?
C17 N3 Mn1 162(2) . . ?
N1 C8 H8BC 109.9 . . ?
N1 C8 H8BD 109.9 . . ?
N1 C8 H8AA 108.9 . . ?
N1 C8 H8AB 108.9 . . ?
C9 C8 N1 113.5(12) . . ?
C9 C8 H8AA 108.9 . . ?
C9 C8 H8AB 108.9 . . ?
H8BC C8 H8BD 108.3 . . ?
H8AA C8 H8AB 107.7 . . ?
C9A C8 N1 109.1(8) . . ?
C9A C8 H8BC 109.9 . . ?
C9A C8 H8BD 109.9 . . ?
C14 C13 H13 122.8 . . ?
C12 C13 C14 114.4(17) . . ?
C12 C13 H13 122.8 . . ?
N1 C7 C6 128.2(7) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C11 C12 C13 122.5(17) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N2 C10 C11 120.7(15) . . ?
N2 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C19 N7 Re2 180.0 . . ?
N7 C19 C20 180.0 . . ?
C21 N8 Re1 180.0 . . ?
N8 C21 C22 180.0 . . ?
C14 C13A H13A 121.2 . . ?
C12A C13A C14 117.6(14) . . ?
C12A C13A H13A 121.2 . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A C13A 120.4(14) . . ?
C11A C12A H12A 119.8 . . ?
C16 C11A C10A 123.8(10) . . ?
C12A C11A C16 122.6(12) . . ?
C12A C11A C10A 113.5(12) . . ?
C11A C10A H10A 120.1 . . ?
N2A C10A C11A 119.7(11) . . ?
N2A C10A H10A 120.1 . . ?
C10A N2A Mn1 129.4(8) . . ?
C10A N2A C9A 116.4(9) . . ?
C9A N2A Mn1 114.2(7) . . ?
C8 C9A H9AA 109.8 . . ?
C8 C9A H9AB 109.8 . . ?
N2A C9A C8 109.4(10) . . ?
N2A C9A H9AA 109.8 . . ?
N2A C9A H9AB 109.8 . . ?
H9AA C9A H9AB 108.2 . . ?
N3A C17A Re2 174.1(14) . . ?
C17A N3A Mn1 155.6(13) . . ?
C18A N4A Mn1 157.9(10) . . ?
N4A C18A Re1 174.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -5.0(10) . . . . ?
Mn1 O1 C1 C2 175.2(5) . . . . ?
Mn1 N1 C8 C9 -29.0(18) . . . . ?
Mn1 N1 C8 C9A 34.7(11) . . . . ?
Mn1 N1 C7 C6 -1.9(16) . . . . ?
Mn1 N2 C9 C8 -31(3) . . . . ?
Mn1 N2 C10 C11 -4(4) . . . . ?
Mn1 O2 C16 C15 170.8(8) . . . . ?
Mn1 O2 C16 C11 14.5(19) . . . . ?
Mn1 O2 C16 C11A -23.4(18) . . . . ?
Mn1 N2A C9A C8 28.2(13) . . . . ?
O1 C1 C6 C5 178.5(8) . . . . ?
O1 C1 C6 C7 -0.9(13) . . . . ?
O1 C1 C2 C3 -179.9(7) . . . . ?
N1 Mn1 O1 C1 5.9(6) . . . . ?
N1 C8 C9A N2A -39.6(12) . . . . ?
N2 Mn1 O1 C1 64(2) . . . . ?
N2 C9 C8 N1 37(3) . . . . ?
C1 C6 C5 C4 1.7(15) . . . . ?
C1 C6 C7 N1 4.5(17) . . . . ?
O2 Mn1 O1 C1 -173.2(5) . . . . ?
O2 C16 C15 C14 177.8(10) . . . . ?
O2 C16 C11 C12 -177(2) . . . . ?
O2 C16 C11 C10 -20(3) . . . . ?
O2 C16 C11A C12A -171.8(17) . . . . ?
O2 C16 C11A C10A 11(2) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C6 C5 C4 C3 -0.1(16) . . . . ?
C16 C15 C14 C13 18(2) . . . . ?
C16 C15 C14 C13A -13(2) . . . . ?
C16 C11 C12 C13 -21(4) . . . . ?
C16 C11 C10 N2 14(4) . . . . ?
C16 C11A C10A N2A 1(3) . . . . ?
C2 C1 C6 C5 -1.7(12) . . . . ?
C2 C1 C6 C7 178.9(9) . . . . ?
C2 C3 C4 C5 -1.6(16) . . . . ?
C15 C16 C11 C12 25(3) . . . . ?
C15 C16 C11 C10 -178.0(19) . . . . ?
C15 C16 C11A C12A -5(2) . . . . ?
C15 C16 C11A C10A 177.7(15) . . . . ?
C15 C14 C13 C12 -10(4) . . . . ?
C15 C14 C13A C12A 8(3) . . . . ?
C14 C13 C12 C11 13(5) . . . . ?
C14 C13A C12A C11A -3(3) . . . . ?
C11 C16 C15 C14 -23.5(18) . . . . ?
C9 N2 C10 C11 165(2) . . . . ?
C5 C6 C7 N1 -174.8(11) . . . . ?
C4 C3 C2 C1 1.5(13) . . . . ?
N4 Mn1 O1 C1 -88.1(9) . . . . ?
N3 Mn1 O1 C1 86.4(8) . . . . ?
C8 N1 C7 C6 -178.5(11) . . . . ?
C7 N1 C8 C9 148.0(17) . . . . ?
C7 N1 C8 C9A -148.3(10) . . . . ?
C7 C6 C5 C4 -178.9(10) . . . . ?
C12 C11 C10 N2 173(2) . . . . ?
C10 N2 C9 C8 159(2) . . . . ?
C10 C11 C12 C13 180(3) . . . . ?
C13A C12A C11A C16 2(3) . . . . ?
C13A C12A C11A C10A 179(2) . . . . ?
C12A C11A C10A N2A -176.7(18) . . . . ?
C11A C16 C15 C14 10.8(17) . . . . ?
C11A C10A N2A Mn1 0(2) . . . . ?
C11A C10A N2A C9A 179.8(15) . . . . ?
C10A N2A C9A C8 -151.9(13) . . . . ?
N2A Mn1 O1 C1 -48(2) . . . . ?
N3A Mn1 O1 C1 97.2(6) . . . . ?
N4A Mn1 O1 C1 -80.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.498(3)
2 0.502(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_270_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410490'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mnremecn_270_c_2    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: This alert is from a siginificant range of magnitude of temperature
factors of the carbon atoms in the framework, and unavoidable due to 
the disorders of the ligands.
;
_vrf_PLAT315_mnremecn_270_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H26 Mn2 N10 O4 Re'
_chemical_formula_weight         982.77
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   14.3992(3)
_cell_length_b                   14.3992(3)
_cell_length_c                   18.2847(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3791.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9019
_cell_measurement_temperature    270
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.044
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      270
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    2.00    --    5.00  45.00  30.00   52
  2  ω      3.00  29.00   0.50    2.00    --    5.00  45.00  30.00   52
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4312
_reflns_number_total             5174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00095(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+12.2064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N7-C19
 1.14 with sigma of 0.02
 N8-C21
 1.14 with sigma of 0.02
 C19-C20
 1.456 with sigma of 0.01
 C21-N8
 1.137 with sigma of 0.01
 C19-N7
 1.137 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 C22-N8
 2.593 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 N8-C22
 2.59 with sigma of 0.04
 N7-C20
 2.59 with sigma of 0.04
 Re2-C9AA \\sim Re2-C9AB
 with sigma of 0.02
 Mn1-N18 \\sim Mn1-N18A
 with sigma of 0.02
 N18-C9AA \\sim N18A-C9AB
 with sigma of 0.02
 Re2-N18 \\sim Re2-N18A
 with sigma of 0.04
 Mn1-C9AA \\sim Mn1-C9AB
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 Re1-N3 \\sim Re1-N3A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re1 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N2 \\sim C12 \\sim C10 \\sim C9 \\sim C13 \\sim C11 \\sim C8 \\sim C14: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re2 \\sim C9AB \\sim N18A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re2 \\sim C9AA \\sim N18 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
5. Rigid body (RIGU) restrains
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H8BC)=Sof(H8BD)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(N18A)=
 Sof(C9AB)=Sof(N3A)=Sof(C17A)=1-FVAR(1)
 Sof(N2)=Sof(N18)=Sof(C17)=Sof(N3)=Sof(C9AA)=Sof(C10)=Sof(H10)=Sof(H8AA)=
 Sof(H8AB)=Sof(C11)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C12)=Sof(H12)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C4(H4), C7(H7), C15(H15), C14(H14), C14(H14A), C13(H13),
 C5(H5), C12(H12), C13A(H13A), C12A(H12A), C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Re2 Re 0.750000 0.750000 0.33237(3) 0.02657(11) Uani 1 4 d DS TU P . .
Re1 Re 0.250000 0.250000 0.16706(4) 0.05062(15) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55191(8) 0.44801(8) 0.25000(6) 0.03257(17) Uani 1 1 d D U . . .
O1 O 0.5866(3) 0.3590(3) 0.3192(3) 0.0385(11) Uani 1 1 d . . . . .
N2 N 0.5156(7) 0.5613(7) 0.1926(5) 0.037(2) Uani 0.668(12) 1 d D U P A 1
N1 N 0.4504(4) 0.4940(4) 0.3130(4) 0.0481(16) Uani 1 1 d . . . . .
O2 O 0.6450(5) 0.4171(5) 0.1809(3) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.5551(5) 0.3466(4) 0.3861(4) 0.0341(14) Uani 1 1 d . . . . .
N18 N 0.6455(7) 0.5527(6) 0.3097(6) 0.036(2) Uani 0.668(12) 1 d D U P A 1
C16 C 0.6554(6) 0.4468(7) 0.1129(5) 0.059(2) Uani 1 1 d D . . . .
C6 C 0.4792(6) 0.4000(7) 0.4145(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.3814(9) 0.3204(10) 0.1753(8) 0.050(3) Uani 0.668(12) 1 d D U P A 1
C3 C 0.5638(6) 0.2654(6) 0.5020(5) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.591214 0.219464 0.530559 0.061 Uiso 1 1 calc R U . . .
N3 N 0.4489(8) 0.3597(8) 0.1850(7) 0.055(2) Uani 0.668(12) 1 d D U P A 1
C9AA C 0.6821(8) 0.6229(6) 0.3216(6) 0.024(2) Uani 0.668(12) 1 d D U P A 1
C10 C 0.5466(10) 0.5893(10) 0.1266(8) 0.064(4) Uani 0.668(12) 1 d D U P A 1
H10 H 0.524900 0.644534 0.106417 0.077 Uiso 0.668(12) 1 calc R U P A 1
C2 C 0.5989(6) 0.2764(5) 0.4300(4) 0.0439(19) Uani 1 1 d . . . . .
C4 C 0.4966(7) 0.3135(7) 0.5326(5) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.479595 0.302801 0.580917 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4336(5) 0.4675(6) 0.3742(4) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.383535 0.495966 0.397244 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3930(6) 0.5654(8) 0.2768(6) 0.077(4) Uani 1 1 d D U . . .
H8AA H 0.344440 0.535554 0.248412 0.092 Uiso 0.668(12) 1 calc R U P A 1
H8AB H 0.363642 0.604240 0.313419 0.092 Uiso 0.668(12) 1 calc R U P A 1
H8BC H 0.330148 0.561222 0.295665 0.092 Uiso 0.332(12) 1 calc R U P A 2
H8BD H 0.417008 0.626143 0.289563 0.092 Uiso 0.332(12) 1 calc R U P A 2
C15 C 0.7183(6) 0.4075(6) 0.0686(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.752166 0.357649 0.086904 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6166(10) 0.5312(10) 0.0852(7) 0.053(4) Uani 0.668(12) 1 d D U P A 1
C14 C 0.7356(8) 0.4341(7) 0.0009(6) 0.066(3) Uani 1 1 d D U . . .
H14 H 0.772099 0.397419 -0.029579 0.079 Uiso 0.668(12) 1 calc R U P A 1
H14A H 0.790012 0.415166 -0.022146 0.079 Uiso 0.332(12) 1 calc R U P A 2
C13 C 0.6975(13) 0.5207(12) -0.0254(8) 0.074(6) Uani 0.668(12) 1 d D U P A 1
H13 H 0.714836 0.546085 -0.070113 0.089 Uiso 0.668(12) 1 calc R U P A 1
C5 C 0.4514(6) 0.3810(7) 0.4908(6) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.402843 0.414599 0.511497 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4495(9) 0.6218(8) 0.2294(7) 0.048(3) Uani 0.668(12) 1 d D U P A 1
H9A H 0.482213 0.668431 0.257754 0.058 Uiso 0.668(12) 1 calc R U P A 1
H9B H 0.410836 0.653241 0.193682 0.058 Uiso 0.668(12) 1 calc R U P A 1
C12 C 0.6343(12) 0.5631(13) 0.0193(8) 0.079(5) Uani 0.668(12) 1 d D U P A 1
H12 H 0.603222 0.615668 0.002808 0.094 Uiso 0.668(12) 1 calc R U P A 1
N6 N 0.750000 0.750000 0.4266(7) 0.078(5) Uani 1 4 d S T P A .
N5 N 0.250000 0.250000 0.0828(6) 0.048(3) Uani 1 4 d S T P A .
N7 N 0.250000 0.250000 0.2912(7) 0.094(3) Uani 1 4 d DS TU P A .
C19 C 0.250000 0.250000 0.3526(7) 0.074(4) Uani 1 4 d DS TU P . .
C20 C 0.250000 0.250000 0.4317(8) 0.138(8) Uani 1 4 d DS TU P A .
N8 N 0.750000 0.750000 0.2026(9) 0.090(3) Uani 1 4 d DS TU P A .
C21 C 0.750000 0.750000 0.1409(9) 0.109(5) Uani 1 4 d DS TU P . .
C22 C 0.750000 0.750000 0.0615(10) 0.186(10) Uani 1 4 d DS TU P A .
C13A C 0.6703(16) 0.492(2) -0.0373(12) 0.057(8) Uani 0.332(12) 1 d D U P A 2
H13A H 0.676143 0.506891 -0.086639 0.068 Uiso 0.332(12) 1 calc R U P A 2
C12A C 0.5993(14) 0.5246(19) 0.0050(10) 0.050(6) Uani 0.332(12) 1 d D U P A 2
H12A H 0.559982 0.569715 -0.014029 0.060 Uiso 0.332(12) 1 calc R U P A 2
C11A C 0.5844(12) 0.4940(15) 0.0721(8) 0.033(5) Uani 0.332(12) 1 d D U P A 2
C10A C 0.5028(13) 0.5424(17) 0.1065(9) 0.046(6) Uani 0.332(12) 1 d D U P A 2
H10A H 0.466792 0.583212 0.079159 0.055 Uiso 0.332(12) 1 calc R U P A 2
N2A N 0.4823(11) 0.5260(14) 0.1775(7) 0.035(4) Uani 0.332(12) 1 d D U P A 2
C9A C 0.3898(15) 0.558(2) 0.2005(10) 0.084(8) Uani 0.332(12) 1 d D U P A 2
H9AA H 0.375694 0.617842 0.178643 0.101 Uiso 0.332(12) 1 calc R U P A 2
H9AB H 0.342468 0.513924 0.185660 0.101 Uiso 0.332(12) 1 calc R U P A 2
N18A N 0.6487(14) 0.5652(12) 0.2778(13) 0.040(3) Uani 0.332(12) 1 d D U P A 2
C9AB C 0.6807(17) 0.6338(12) 0.2968(14) 0.030(4) Uani 0.332(12) 1 d D U P A 2
N3A N 0.4402(13) 0.3392(13) 0.2217(14) 0.047(3) Uani 0.332(12) 1 d D U P A 2
C17A C 0.3747(14) 0.3054(18) 0.2044(16) 0.048(4) Uani 0.332(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 C9AA 2.084(8) 2_665 ?
Re2 C9AA 2.084(8) . ?
Re2 C9AA 2.084(8) 4_565 ?
Re2 C9AA 2.084(8) 3_655 ?
Re2 N6 1.723(12) . ?
Re2 N8 2.373(16) . ?
Re2 C9AB 2.054(12) 3_655 ?
Re2 C9AB 2.054(12) 2_665 ?
Re2 C9AB 2.054(12) . ?
Re2 C9AB 2.054(12) 4_565 ?
Re1 C17 2.152(11) 2 ?
Re1 C17 2.152(11) 3 ?
Re1 C17 2.152(11) 4 ?
Re1 C17 2.152(11) . ?
Re1 N5 1.540(12) . ?
Re1 N7 2.270(13) . ?
Re1 C17A 2.080(15) . ?
Re1 C17A 2.080(15) 3 ?
Re1 C17A 2.080(15) 4 ?
Re1 C17A 2.080(15) 2 ?
Mn1 O1 1.870(5) . ?
Mn1 N2 2.008(8) . ?
Mn1 N1 1.976(6) . ?
Mn1 O2 1.895(6) . ?
Mn1 N18 2.298(8) . ?
Mn1 N3 2.287(9) . ?
Mn1 N2A 2.006(12) . ?
Mn1 N18A 2.247(13) . ?
Mn1 N3A 2.304(13) . ?
O1 C1 1.316(9) . ?
N2 C10 1.349(14) . ?
N2 C9 1.456(12) . ?
N1 C7 1.207(9) . ?
N1 C8 1.475(10) . ?
O2 C16 1.324(10) . ?
C1 C6 1.435(11) . ?
C1 C2 1.436(9) . ?
N18 C9AA 1.161(10) . ?
C16 C15 1.340(12) . ?
C16 C11 1.430(14) . ?
C16 C11A 1.437(17) . ?
C6 C7 1.385(11) . ?
C6 C5 1.477(12) . ?
C17 N3 1.138(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.420(13) . ?
C3 C4 1.314(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.513(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(13) . ?
C7 H7 0.9300 . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C9 1.440(11) . ?
C8 C9A 1.400(18) . ?
C15 H15 0.9300 . ?
C15 C14 1.319(13) . ?
C11 C12 1.314(15) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C13 1.446(17) . ?
C14 C13A 1.44(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.367(17) . ?
C5 H5 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?
N7 C19 1.122(8) . ?
C19 C20 1.446(9) . ?
N8 C21 1.127(8) . ?
C21 C22 1.453(9) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.363(19) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.322(18) . ?
C11A C10A 1.503(17) . ?
C10A H10A 0.9300 . ?
C10A N2A 1.352(17) . ?
N2A C9A 1.471(17) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
N18A C9AB 1.144(15) . ?
N3A C17A 1.108(17) . ?

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
C9AA Re2 C9AA 89.49(6) 2_665 4_565 ?
C9AA Re2 C9AA 89.49(6) 2_665 3_655 ?
C9AA Re2 C9AA 169.2(6) 4_565 3_655 ?
C9AA Re2 C9AA 89.49(6) 3_655 . ?
C9AA Re2 C9AA 89.49(6) 4_565 . ?
C9AA Re2 C9AA 169.2(6) 2_665 . ?
C9AA Re2 N8 84.6(3) 2_665 . ?
C9AA Re2 N8 84.6(3) . . ?
C9AA Re2 N8 84.6(3) 3_655 . ?
C9AA Re2 N8 84.6(3) 4_565 . ?
N6 Re2 C9AA 95.4(3) . 3_655 ?
N6 Re2 C9AA 95.4(3) . 2_665 ?
N6 Re2 C9AA 95.4(3) . 4_565 ?
N6 Re2 C9AA 95.4(3) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C9AB 108.5(7) . . ?
N6 Re2 C9AB 108.5(7) . 3_655 ?
N6 Re2 C9AB 108.5(7) . 4_565 ?
N6 Re2 C9AB 108.5(7) . 2_665 ?
C9AB Re2 C9AA 85.7(10) 2_665 3_655 ?
C9AB Re2 C9AA 156.0(9) . 2_665 ?
C9AB Re2 C9AA 156.0(9) 4_565 3_655 ?
C9AB Re2 C9AA 13.3(7) 2_665 2_665 ?
C9AB Re2 C9AA 90.8(10) . 3_655 ?
C9AB Re2 C9AA 13.3(7) 3_655 3_655 ?
C9AB Re2 C9AA 90.8(10) 3_655 2_665 ?
C9AB Re2 C9AA 85.7(10) 4_565 2_665 ?
C9AB Re2 N8 71.5(7) 4_565 . ?
C9AB Re2 N8 71.5(7) . . ?
C9AB Re2 N8 71.5(7) 2_665 . ?
C9AB Re2 N8 71.5(7) 3_655 . ?
C9AB Re2 C9AB 84.2(4) 2_665 3_655 ?
C9AB Re2 C9AB 143.1(14) 2_665 . ?
C9AB Re2 C9AB 143.1(14) 4_565 3_655 ?
C9AB Re2 C9AB 84.2(4) 4_565 . ?
C9AB Re2 C9AB 84.2(4) 3_655 . ?
C17 Re1 C17 89.72(5) 2 3 ?
C17 Re1 C17 172.0(8) 3 4 ?
C17 Re1 C17 172.0(8) 2 . ?
C17 Re1 C17 89.72(6) 4 . ?
C17 Re1 C17 89.72(5) 2 4 ?
C17 Re1 C17 89.72(6) 3 . ?
C17 Re1 N7 86.0(4) . . ?
C17 Re1 N7 86.0(4) 2 . ?
C17 Re1 N7 86.0(4) 3 . ?
C17 Re1 N7 86.0(4) 4 . ?
N5 Re1 C17 94.0(4) . 4 ?
N5 Re1 C17 94.0(4) . 2 ?
N5 Re1 C17 94.0(4) . . ?
N5 Re1 C17 94.0(4) . 3 ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 109.2(9) . 4 ?
N5 Re1 C17A 109.2(9) . 3 ?
N5 Re1 C17A 109.2(9) . . ?
N5 Re1 C17A 109.2(9) . 2 ?
C17A Re1 C17 156.5(10) 4 3 ?
C17A Re1 C17 92.7(10) 3 2 ?
C17A Re1 C17 92.7(10) . 3 ?
C17A Re1 C17 84.7(10) 2 3 ?
C17A Re1 C17 156.5(10) . 2 ?
C17A Re1 C17 15.7(8) 2 2 ?
C17A Re1 C17 15.7(8) 3 3 ?
C17A Re1 C17 84.7(10) 4 2 ?
C17A Re1 N7 70.8(9) . . ?
C17A Re1 N7 70.8(9) 2 . ?
C17A Re1 N7 70.8(9) 3 . ?
C17A Re1 N7 70.8(9) 4 . ?
C17A Re1 C17A 83.8(5) . 3 ?
C17A Re1 C17A 83.8(5) 2 4 ?
C17A Re1 C17A 141.7(17) 3 4 ?
C17A Re1 C17A 83.8(5) 2 3 ?
C17A Re1 C17A 141.7(17) . 2 ?
C17A Re1 C17A 83.8(5) . 4 ?
O1 Mn1 N2 168.6(3) . . ?
O1 Mn1 N1 91.9(2) . . ?
O1 Mn1 O2 95.77(17) . . ?
O1 Mn1 N18 88.4(3) . . ?
O1 Mn1 N3 98.3(4) . . ?
O1 Mn1 N2A 164.8(6) . . ?
O1 Mn1 N18A 101.3(7) . . ?
O1 Mn1 N3A 82.6(6) . . ?
N2 Mn1 N18 82.4(4) . . ?
N2 Mn1 N3 90.6(4) . . ?
N1 Mn1 N2 80.8(3) . . ?
N1 Mn1 N18 86.4(3) . . ?
N1 Mn1 N3 90.6(4) . . ?
N1 Mn1 N2A 80.1(4) . . ?
N1 Mn1 N18A 94.3(6) . . ?
N1 Mn1 N3A 80.9(7) . . ?
O2 Mn1 N2 91.5(3) . . ?
O2 Mn1 N1 172.3(2) . . ?
O2 Mn1 N18 93.2(4) . . ?
O2 Mn1 N3 88.9(4) . . ?
O2 Mn1 N2A 92.6(4) . . ?
O2 Mn1 N18A 83.6(6) . . ?
O2 Mn1 N3A 100.6(7) . . ?
N3 Mn1 N18 172.8(4) . . ?
N2A Mn1 N18A 92.3(9) . . ?
N2A Mn1 N3A 83.3(8) . . ?
N18A Mn1 N3A 174.0(7) . . ?
C1 O1 Mn1 129.0(4) . . ?
C10 N2 Mn1 128.7(7) . . ?
C10 N2 C9 116.8(9) . . ?
C9 N2 Mn1 114.5(6) . . ?
C7 N1 Mn1 125.6(5) . . ?
C7 N1 C8 121.6(7) . . ?
C8 N1 Mn1 112.7(5) . . ?
C16 O2 Mn1 129.1(5) . . ?
O1 C1 C6 121.8(6) . . ?
O1 C1 C2 117.6(6) . . ?
C6 C1 C2 120.6(7) . . ?
C9AA N18 Mn1 158.0(9) . . ?
O2 C16 C15 120.6(8) . . ?
O2 C16 C11 124.3(9) . . ?
O2 C16 C11A 124.0(9) . . ?
C15 C16 C11 114.1(9) . . ?
C15 C16 C11A 111.5(9) . . ?
C1 C6 C5 116.7(8) . . ?
C7 C6 C1 123.0(7) . . ?
C7 C6 C5 120.3(7) . . ?
N3 C17 Re1 174.6(13) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C4 C3 C2 126.7(8) . . ?
C17 N3 Mn1 155.6(12) . . ?
N18 C9AA Re2 174.5(10) . . ?
N2 C10 H10 120.0 . . ?
N2 C10 C11 120.1(10) . . ?
C11 C10 H10 120.0 . . ?
C3 C2 C1 116.2(7) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C7 C6 128.4(7) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
N1 C8 H8AA 109.6 . . ?
N1 C8 H8AB 109.6 . . ?
N1 C8 H8BC 108.7 . . ?
N1 C8 H8BD 108.7 . . ?
H8AA C8 H8AB 108.1 . . ?
H8BC C8 H8BD 107.6 . . ?
C9 C8 N1 110.3(8) . . ?
C9 C8 H8AA 109.6 . . ?
C9 C8 H8AB 109.6 . . ?
C9A C8 N1 114.4(12) . . ?
C9A C8 H8BC 108.7 . . ?
C9A C8 H8BD 108.7 . . ?
C16 C15 H15 117.5 . . ?
C14 C15 C16 124.9(9) . . ?
C14 C15 H15 117.5 . . ?
C16 C11 C10 123.6(9) . . ?
C12 C11 C16 123.1(11) . . ?
C12 C11 C10 113.2(11) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 H14A 120.0 . . ?
C15 C14 C13 119.4(11) . . ?
C15 C14 C13A 120.0(12) . . ?
C13 C14 H14 120.3 . . ?
C13A C14 H14A 120.0 . . ?
C14 C13 H13 122.0 . . ?
C12 C13 C14 116.1(13) . . ?
C12 C13 H13 122.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C4 C5 H5 119.4 . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 N2 108.0(9) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C12 C13 121.4(13) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.0 . . ?
C21 N8 Re2 180.0 . . ?
N8 C21 C22 180.0 . . ?
C14 C13A H13A 122.8 . . ?
C12A C13A C14 114.3(17) . . ?
C12A C13A H13A 122.8 . . ?
C13A C12A H12A 118.8 . . ?
C11A C12A C13A 122.4(18) . . ?
C11A C12A H12A 118.8 . . ?
C16 C11A C10A 124.0(12) . . ?
C12A C11A C16 121.6(13) . . ?
C12A C11A C10A 111.2(15) . . ?
C11A C10A H10A 120.3 . . ?
N2A C10A C11A 119.4(14) . . ?
N2A C10A H10A 120.3 . . ?
C10A N2A Mn1 128.5(10) . . ?
C10A N2A C9A 114.7(13) . . ?
C9A N2A Mn1 116.1(11) . . ?
C8 C9A N2A 106.2(14) . . ?
C8 C9A H9AA 110.5 . . ?
C8 C9A H9AB 110.5 . . ?
N2A C9A H9AA 110.5 . . ?
N2A C9A H9AB 110.5 . . ?
H9AA C9A H9AB 108.7 . . ?
C9AB N18A Mn1 165(2) . . ?
N18A C9AB Re2 174(2) . . ?
C17A N3A Mn1 163(2) . . ?
N3A C17A Re1 176(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 5.0(9) . . . . ?
Mn1 O1 C1 C2 -175.6(4) . . . . ?
Mn1 N2 C10 C11 1(2) . . . . ?
Mn1 N2 C9 C8 -29.4(12) . . . . ?
Mn1 N1 C7 C6 -0.3(15) . . . . ?
Mn1 N1 C8 C9 -34.5(10) . . . . ?
Mn1 N1 C8 C9A 28.0(18) . . . . ?
Mn1 O2 C16 C15 -170.6(7) . . . . ?
Mn1 O2 C16 C11 21.9(16) . . . . ?
Mn1 O2 C16 C11A -14.9(17) . . . . ?
Mn1 N2A C9A C8 29(3) . . . . ?
O1 Mn1 O2 C16 171.5(8) . . . . ?
O1 C1 C6 C7 0.4(12) . . . . ?
O1 C1 C6 C5 -178.8(7) . . . . ?
O1 C1 C2 C3 179.4(6) . . . . ?
N2 Mn1 O1 C1 43.9(18) . . . . ?
N2 Mn1 O2 C16 -17.3(9) . . . . ?
N2 C10 C11 C16 -2(2) . . . . ?
N2 C10 C11 C12 174.6(16) . . . . ?
N1 Mn1 O1 C1 -6.1(5) . . . . ?
N1 C8 C9 N2 40.0(11) . . . . ?
N1 C8 C9A N2A -35(3) . . . . ?
O2 Mn1 O1 C1 173.3(5) . . . . ?
O2 C16 C15 C14 -177.8(10) . . . . ?
O2 C16 C11 C10 -10(2) . . . . ?
O2 C16 C11 C12 174.1(16) . . . . ?
O2 C16 C11A C12A 178.0(19) . . . . ?
O2 C16 C11A C10A 20(3) . . . . ?
C1 C6 C7 N1 -2.8(16) . . . . ?
C1 C6 C5 C4 -0.6(14) . . . . ?
N18 Mn1 O1 C1 80.2(6) . . . . ?
N18 Mn1 O2 C16 -99.8(9) . . . . ?
C16 C15 C14 C13 11.1(19) . . . . ?
C16 C15 C14 C13A -17(2) . . . . ?
C16 C11 C12 C13 -5(3) . . . . ?
C16 C11A C10A N2A -14(3) . . . . ?
C6 C1 C2 C3 -1.2(10) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
N3 Mn1 O1 C1 -96.9(6) . . . . ?
N3 Mn1 O2 C16 73.3(9) . . . . ?
C10 N2 C9 C8 152.7(12) . . . . ?
C10 C11 C12 C13 178.5(18) . . . . ?
C2 C1 C6 C7 -179.0(8) . . . . ?
C2 C1 C6 C5 1.8(11) . . . . ?
C2 C3 C4 C5 2.2(15) . . . . ?
C4 C3 C2 C1 -1.0(13) . . . . ?
C7 N1 C8 C9 146.8(9) . . . . ?
C7 N1 C8 C9A -150.8(17) . . . . ?
C7 C6 C5 C4 -179.8(10) . . . . ?
C8 N1 C7 C6 178.3(10) . . . . ?
C15 C16 C11 C10 -178.1(14) . . . . ?
C15 C16 C11 C12 6(2) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 178.1(18) . . . . ?
C15 C14 C13 C12 -9(3) . . . . ?
C15 C14 C13A C12A 8(4) . . . . ?
C11 C16 C15 C14 -9.1(16) . . . . ?
C14 C13 C12 C11 6(3) . . . . ?
C14 C13A C12A C11A -9(4) . . . . ?
C5 C6 C7 N1 176.4(10) . . . . ?
C9 N2 C10 C11 179.1(13) . . . . ?
C13A C12A C11A C16 19(4) . . . . ?
C13A C12A C11A C10A 179(3) . . . . ?
C12A C11A C10A N2A -174(2) . . . . ?
C11A C16 C15 C14 23.6(17) . . . . ?
C11A C10A N2A Mn1 4(3) . . . . ?
C11A C10A N2A C9A -166(2) . . . . ?
C10A N2A C9A C8 -160(2) . . . . ?
N2A Mn1 O1 C1 -64(2) . . . . ?
N2A Mn1 O2 C16 4.3(11) . . . . ?
N18A Mn1 O1 C1 88.7(8) . . . . ?
N18A Mn1 O2 C16 -87.7(10) . . . . ?
N3A Mn1 O1 C1 -86.7(8) . . . . ?
N3A Mn1 O2 C16 87.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnremecn_200_c_2
_database_code_depnum_ccdc_archive 'CCDC 2410488'
loop_
_audit_author_name
_audit_author_address
'Ryo Ohtani'
;Kyushu university
Japan
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mnremecn_200_c_2    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE: This alert is from a siginificant range of magnitude of temperature
factors of the carbon atoms in the framework, and unavoidable due to 
the disorders of the ligands.
;
_vrf_PLAT315_mnremecn_200_c_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check 
RESPONSE: This alert is from missing H atoms on the acetonitrile ligand.
The H atoms on the acetonitrile molecule could not be modelled because 
the acetonitrile molecule is located on 4-fold axis. 
;
# end Validation Reply Form

_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   14.3878(3)
_cell_length_b                   14.3878(3)
_cell_length_c                   18.1690(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3761.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10987
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.3890
_cell_measurement_theta_min      2.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.107
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  64.00   0.50    2.00    --    5.00  45.00  90.00   52
  2  ω    -87.00  63.00   0.50    2.00    --  -10.20  45.00  30.00  300
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             5180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         3.643
_refine_diff_density_min         -2.901
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+25.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.500(3)
 0.500(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N8-C21
 1.14 with sigma of 0.02
 N7-C19
 1.14 with sigma of 0.02
 C21-N8
 1.137 with sigma of 0.01
 C19-N7
 1.137 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C20-N7
 2.593 with sigma of 0.02
 C22-N8
 2.593 with sigma of 0.02
 N7-C20
 2.59 with sigma of 0.04
 N8-C22
 2.59 with sigma of 0.04
 Re2-C18 \\sim Re2-C18A
 with sigma of 0.02
 N4-C18 \\sim N4A-C18A
 with sigma of 0.02
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 Re2-N4 \\sim Re2-N4A
 with sigma of 0.04
 Re1-N7 \\sim Re2-N8
 with sigma of 0.02
 Re2-N6 \\sim Re1-N5
 with sigma of 0.02
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 N3-C17 \\sim N3A-C17A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 N3-Re1 \\sim N3A-Re1
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re2 \\sim C18A \\sim N4A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
N7 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Re2 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim N6: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
N2 \\sim C10 \\sim C11 \\sim C12 \\sim C9 \\sim C13 \\sim C8 \\sim C14: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re2 \\sim C18 \\sim N4 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C9A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H14A)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C18A)=
 Sof(N4A)=Sof(N3A)=Sof(C17A)=1-FVAR(1)
 Sof(N2)=Sof(H14)=Sof(N4)=Sof(C11)=Sof(C13)=Sof(H13)=Sof(C18)=Sof(N3)=Sof(C17)=
 Sof(H8AA)=Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C12)=Sof(H12)=Sof(C10)=
 Sof(H10)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C14(H14), C14(H14A), C2(H2), C13(H13), C4(H4), C7(H7),
 C5(H5), C12(H12), C10(H10), C13A(H13A), C12A(H12A), C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Re2 Re 0.250000 0.250000 0.83177(3) 0.02014(14) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55173(9) 0.05171(9) 0.75032(7) 0.0270(2) Uani 1 1 d D U . . .
C16 C 0.5528(9) 0.1582(9) 0.6128(6) 0.067(4) Uani 1 1 d D . . . .
O2 O 0.5832(6) 0.1443(7) 0.6803(4) 0.077(3) Uani 1 1 d . . . . .
N2 N 0.4357(8) 0.0196(8) 0.6915(6) 0.028(2) Uani 0.588(12) 1 d D U P A 1
C15 C 0.5943(7) 0.2192(7) 0.5695(5) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.646114 0.252995 0.587815 0.052 Uiso 1 1 calc R U . . .
N1 N 0.5043(6) -0.0490(5) 0.8115(5) 0.0415(18) Uani 1 1 d . . . . .
C3 C 0.7352(7) 0.0646(6) 1.0007(5) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.783678 0.092512 1.028564 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5633(8) 0.2358(9) 0.4960(6) 0.053(3) Uani 1 1 d D U . . .
H14 H 0.602171 0.267111 0.461710 0.064 Uiso 0.588(12) 1 calc R U P A 1
H14A H 0.584771 0.289039 0.470100 0.064 Uiso 0.412(12) 1 calc R U P A 2
N4 N 0.4475(7) 0.1440(8) 0.8144(7) 0.023(2) Uani 0.588(12) 1 d D U P A 1
C2 C 0.7220(5) 0.0955(6) 0.9336(5) 0.0347(18) Uani 1 1 d . . . . .
H2 H 0.758644 0.145662 0.915791 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4640(11) 0.1198(12) 0.5861(8) 0.040(4) Uani 0.588(12) 1 d D U P A 1
C6 C 0.6016(7) -0.0207(7) 0.9169(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.4766(13) 0.2058(16) 0.4758(10) 0.058(6) Uani 0.588(12) 1 d D U P A 1
H13 H 0.447525 0.229784 0.432833 0.070 Uiso 0.588(12) 1 calc R U P A 1
C4 C 0.6844(8) -0.0053(8) 1.0345(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.693757 -0.021495 1.084630 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6530(5) 0.0546(5) 0.8868(4) 0.0252(14) Uani 1 1 d . . . . .
C18 C 0.3766(7) 0.1806(9) 0.8264(8) 0.018(2) Uani 0.588(12) 1 d D U P A 1
O1 O 0.6416(4) 0.0868(4) 0.8191(3) 0.0301(12) Uani 1 1 d . . . . .
N6 N 0.250000 0.250000 0.9228(6) 0.060(4) Uani 1 4 d DS TU P A .
N3 N 0.6401(11) -0.0502(10) 0.6852(8) 0.047(3) Uani 0.588(12) 1 d D U P A 1
Re1 Re 0.750000 -0.250000 0.66773(5) 0.0561(2) Uani 1 4 d DS TU P . .
N5 N 0.750000 -0.250000 0.5792(6) 0.038(3) Uani 1 4 d DS T P A .
C7 C 0.5333(8) -0.0697(6) 0.8782(5) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.505847 -0.121858 0.901843 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6807(13) -0.1207(11) 0.6787(10) 0.047(3) Uani 0.588(12) 1 d D U P A 1
C8 C 0.4334(9) -0.1077(7) 0.7775(6) 0.067(4) Uani 1 1 d D U . . .
H8AA H 0.463068 -0.157843 0.748521 0.081 Uiso 0.588(12) 1 calc R U P A 1
H8AB H 0.393904 -0.136444 0.815834 0.081 Uiso 0.588(12) 1 calc R U P A 1
H8BC H 0.436396 -0.170833 0.798942 0.081 Uiso 0.412(12) 1 calc R U P A 2
H8BD H 0.371064 -0.081713 0.788004 0.081 Uiso 0.412(12) 1 calc R U P A 2
C9 C 0.3773(10) -0.0492(10) 0.7297(8) 0.034(3) Uani 0.588(12) 1 d D U P A 1
H9A H 0.329671 -0.016600 0.759336 0.041 Uiso 0.588(12) 1 calc R U P A 1
H9B H 0.344956 -0.088366 0.692981 0.041 Uiso 0.588(12) 1 calc R U P A 1
C5 C 0.6193(9) -0.0504(8) 0.9911(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.585860 -0.101705 1.010674 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4317(15) 0.1399(16) 0.5187(10) 0.066(6) Uani 0.588(12) 1 d D U P A 1
H12 H 0.378171 0.108992 0.500353 0.079 Uiso 0.588(12) 1 calc R U P A 1
C10 C 0.4094(12) 0.0484(13) 0.6321(9) 0.053(4) Uani 0.588(12) 1 d D U P A 1
H10 H 0.352176 0.025697 0.613122 0.063 Uiso 0.588(12) 1 calc R U P A 1
N8 N 0.250000 0.250000 0.7052(8) 0.073(4) Uani 1 4 d DS TU P A .
C21 C 0.250000 0.250000 0.6426(9) 0.092(5) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.5628(9) 0.149(10) Uani 1 4 d DS TU P A .
N7 N 0.750000 -0.250000 0.7935(8) 0.088(4) Uani 1 4 d DS TU P A .
C19 C 0.750000 -0.250000 0.8554(8) 0.069(4) Uani 1 4 d DS TU P . .
C20 C 0.750000 -0.250000 0.9357(9) 0.119(8) Uani 1 4 d DS TU P A .
C13A C 0.503(2) 0.1760(15) 0.4628(11) 0.047(7) Uani 0.412(12) 1 d D U P A 2
H13A H 0.479659 0.187634 0.414927 0.057 Uiso 0.412(12) 1 calc R U P A 2
C12A C 0.479(2) 0.0972(16) 0.5021(10) 0.053(6) Uani 0.412(12) 1 d D U P A 2
H12A H 0.441393 0.051346 0.478930 0.064 Uiso 0.412(12) 1 calc R U P A 2
C11A C 0.5062(17) 0.0837(14) 0.5722(9) 0.039(5) Uani 0.412(12) 1 d D U P A 2
C10A C 0.4635(15) 0.0002(12) 0.6115(10) 0.039(5) Uani 0.412(12) 1 d D U P A 2
H10A H 0.425638 -0.040351 0.583115 0.047 Uiso 0.412(12) 1 calc R U P A 2
N2A N 0.4740(16) -0.0185(13) 0.6759(8) 0.039(4) Uani 0.412(12) 1 d D U P A 2
C9A C 0.447(2) -0.1133(16) 0.6991(11) 0.082(7) Uani 0.412(12) 1 d D U P A 2
H9AA H 0.388477 -0.132483 0.674310 0.098 Uiso 0.412(12) 1 calc R U P A 2
H9AB H 0.496092 -0.158623 0.686924 0.098 Uiso 0.412(12) 1 calc R U P A 2
C18A C 0.3716(11) 0.1818(13) 0.8031(11) 0.019(3) Uani 0.412(12) 1 d D U P A 2
N4A N 0.4398(10) 0.1490(12) 0.7849(11) 0.029(3) Uani 0.412(12) 1 d D U P A 2
N3A N 0.6597(13) -0.0638(13) 0.7290(12) 0.045(3) Uani 0.412(12) 1 d D U P A 2
C17A C 0.6971(19) -0.1315(15) 0.7134(14) 0.050(4) Uani 0.412(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 C18 2.079(9) 4 ?
Re2 C18 2.079(9) . ?
Re2 C18 2.079(9) 2 ?
Re2 C18 2.079(9) 3 ?
Re2 N6 1.654(11) . ?
Re2 N8 2.299(14) . ?
Re2 C18A 2.073(11) . ?
Re2 C18A 2.073(11) 2 ?
Re2 C18A 2.073(11) 4 ?
Re2 C18A 2.073(11) 3 ?
Mn1 O2 1.897(8) . ?
Mn1 N2 2.036(10) . ?
Mn1 N1 1.950(8) . ?
Mn1 N4 2.317(9) . ?
Mn1 O1 1.868(5) . ?
Mn1 N3 2.273(11) . ?
Mn1 N2A 2.024(13) . ?
Mn1 N4A 2.225(12) . ?
Mn1 N3A 2.308(14) . ?
C16 O2 1.318(12) . ?
C16 C15 1.321(14) . ?
C16 C11 1.474(16) . ?
C16 C11A 1.464(18) . ?
N2 C9 1.472(15) . ?
N2 C10 1.216(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.428(15) . ?
N1 C7 1.317(11) . ?
N1 C8 1.460(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.312(14) . ?
C3 C4 1.387(16) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C13 1.371(19) . ?
C14 C13A 1.36(2) . ?
N4 C18 1.169(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.435(10) . ?
C11 C12 1.342(19) . ?
C11 C10 1.540(19) . ?
C6 C1 1.421(12) . ?
C6 C7 1.399(12) . ?
C6 C5 1.437(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(14) . ?
C1 O1 1.324(9) . ?
N3 C17 1.176(19) . ?
Re1 N5 1.609(11) . ?
Re1 C17 2.120(15) . ?
Re1 C17 2.120(15) 2_645 ?
Re1 C17 2.120(15) 3_545 ?
Re1 C17 2.120(15) 4_655 ?
Re1 N7 2.285(14) . ?
Re1 C17A 2.043(17) 3_545 ?
Re1 C17A 2.043(17) . ?
Re1 C17A 2.043(17) 4_655 ?
Re1 C17A 2.043(17) 2_645 ?
C7 H7 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.453(14) . ?
C8 C9A 1.44(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
N8 C21 1.137(8) . ?
C21 C22 1.450(9) . ?
N7 C19 1.125(8) . ?
C19 C20 1.459(9) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.39(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.35(2) . ?
C11A C10A 1.53(2) . ?
C10A H10A 0.9500 . ?
C10A N2A 1.211(19) . ?
N2A C9A 1.480(19) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C18A N4A 1.137(15) . ?
N3A C17A 1.15(2) . ?

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
C18 Re2 C18 174.6(8) 4 3 ?
C18 Re2 C18 174.6(8) 2 . ?
C18 Re2 C18 89.87(4) 3 . ?
C18 Re2 C18 89.87(4) 4 2 ?
C18 Re2 C18 89.87(4) 3 2 ?
C18 Re2 C18 89.87(4) 4 . ?
C18 Re2 N8 87.3(4) 3 . ?
C18 Re2 N8 87.3(4) 2 . ?
C18 Re2 N8 87.3(4) 4 . ?
C18 Re2 N8 87.3(4) . . ?
N6 Re2 C18 92.7(4) . 2 ?
N6 Re2 C18 92.7(4) . 3 ?
N6 Re2 C18 92.7(4) . 4 ?
N6 Re2 C18 92.7(4) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C18A 104.6(6) . 4 ?
N6 Re2 C18A 104.6(6) . 2 ?
N6 Re2 C18A 104.6(6) . . ?
N6 Re2 C18A 104.6(6) . 3 ?
C18A Re2 C18 11.9(6) 2 2 ?
C18A Re2 C18 88.8(9) 2 3 ?
C18A Re2 C18 11.9(6) 3 3 ?
C18A Re2 C18 162.7(8) 4 3 ?
C18A Re2 C18 162.7(8) . 2 ?
C18A Re2 C18 89.9(9) . 3 ?
C18A Re2 C18 88.8(9) 4 2 ?
C18A Re2 C18 89.9(9) 3 2 ?
C18A Re2 N8 75.4(6) 4 . ?
C18A Re2 N8 75.4(6) . . ?
C18A Re2 N8 75.4(6) 3 . ?
C18A Re2 N8 75.4(6) 2 . ?
C18A Re2 C18A 150.9(12) 4 3 ?
C18A Re2 C18A 86.4(3) 3 . ?
C18A Re2 C18A 86.4(3) 3 2 ?
C18A Re2 C18A 86.4(3) 4 . ?
C18A Re2 C18A 86.4(3) 4 2 ?
C18A Re2 C18A 150.9(12) 2 . ?
O2 Mn1 N2 90.2(4) . . ?
O2 Mn1 N1 171.1(3) . . ?
O2 Mn1 N4 95.1(5) . . ?
O2 Mn1 N3 88.3(5) . . ?
O2 Mn1 N2A 92.0(4) . . ?
O2 Mn1 N4A 85.4(6) . . ?
O2 Mn1 N3A 103.4(7) . . ?
N2 Mn1 N4 82.1(5) . . ?
N2 Mn1 N3 92.2(6) . . ?
N1 Mn1 N2 81.0(3) . . ?
N1 Mn1 N4 85.0(4) . . ?
N1 Mn1 N3 90.7(5) . . ?
N1 Mn1 N2A 79.4(4) . . ?
N1 Mn1 N4A 93.1(5) . . ?
N1 Mn1 N3A 78.2(6) . . ?
O1 Mn1 O2 95.4(2) . . ?
O1 Mn1 N2 168.7(4) . . ?
O1 Mn1 N1 93.6(3) . . ?
O1 Mn1 N4 87.5(3) . . ?
O1 Mn1 N3 97.8(5) . . ?
O1 Mn1 N2A 164.6(7) . . ?
O1 Mn1 N4A 98.1(6) . . ?
O1 Mn1 N3A 80.9(5) . . ?
N3 Mn1 N4 173.4(5) . . ?
N2A Mn1 N4A 95.9(9) . . ?
N2A Mn1 N3A 84.3(9) . . ?
N4A Mn1 N3A 171.1(7) . . ?
O2 C16 C15 120.3(10) . . ?
O2 C16 C11 122.5(10) . . ?
O2 C16 C11A 120.7(11) . . ?
C15 C16 C11 116.5(10) . . ?
C15 C16 C11A 113.2(11) . . ?
C16 O2 Mn1 130.7(7) . . ?
C9 N2 Mn1 111.9(8) . . ?
C10 N2 Mn1 130.1(10) . . ?
C10 N2 C9 118.0(11) . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.8(10) . . ?
C14 C15 H15 119.1 . . ?
C7 N1 Mn1 125.6(6) . . ?
C7 N1 C8 118.7(8) . . ?
C8 N1 Mn1 115.7(6) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.5(9) . . ?
C4 C3 H3 117.3 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 C15 118.8(12) . . ?
C13 C14 H14 120.6 . . ?
C13A C14 C15 120.4(12) . . ?
C13A C14 H14A 119.8 . . ?
C18 N4 Mn1 156.5(11) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C1 C2 H2 119.6 . . ?
C16 C11 C10 121.0(11) . . ?
C12 C11 C16 121.3(13) . . ?
C12 C11 C10 117.5(13) . . ?
C1 C6 C5 119.7(8) . . ?
C7 C6 C1 123.8(7) . . ?
C7 C6 C5 116.5(9) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(16) . . ?
C12 C13 H13 120.4 . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.4(9) . . ?
C5 C4 H4 121.8 . . ?
C6 C1 C2 116.4(7) . . ?
O1 C1 C2 119.5(7) . . ?
O1 C1 C6 124.1(7) . . ?
N4 C18 Re2 171.9(12) . . ?
C1 O1 Mn1 127.7(5) . . ?
C17 N3 Mn1 152.4(15) . . ?
N5 Re1 C17 95.4(5) . 3_545 ?
N5 Re1 C17 95.4(5) . 4_655 ?
N5 Re1 C17 95.4(5) . 2_645 ?
N5 Re1 C17 95.4(5) . . ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 114.0(8) . 3_545 ?
N5 Re1 C17A 114.0(8) . . ?
N5 Re1 C17A 114.0(8) . 4_655 ?
N5 Re1 C17A 114.0(8) . 2_645 ?
C17 Re1 C17 169.2(10) 4_655 3_545 ?
C17 Re1 C17 169.2(10) 2_645 . ?
C17 Re1 C17 89.49(10) 3_545 . ?
C17 Re1 C17 89.49(10) 4_655 2_645 ?
C17 Re1 C17 89.49(10) 4_655 . ?
C17 Re1 C17 89.49(10) 3_545 2_645 ?
C17 Re1 N7 84.6(5) . . ?
C17 Re1 N7 84.6(5) 3_545 . ?
C17 Re1 N7 84.6(5) 4_655 . ?
C17 Re1 N7 84.6(5) 2_645 . ?
C17A Re1 C17 150.4(11) 4_655 3_545 ?
C17A Re1 C17 19.0(7) 3_545 3_545 ?
C17A Re1 C17 84.1(10) 2_645 3_545 ?
C17A Re1 C17 91.5(11) 3_545 2_645 ?
C17A Re1 C17 19.0(7) 2_645 2_645 ?
C17A Re1 C17 84.1(10) 4_655 2_645 ?
C17A Re1 C17 91.5(11) . 3_545 ?
C17A Re1 C17 150.4(11) . 2_645 ?
C17A Re1 N7 66.0(8) 4_655 . ?
C17A Re1 N7 66.0(8) 2_645 . ?
C17A Re1 N7 66.0(8) 3_545 . ?
C17A Re1 N7 66.0(8) . . ?
C17A Re1 C17A 80.5(6) 4_655 . ?
C17A Re1 C17A 132.1(15) 4_655 3_545 ?
C17A Re1 C17A 80.5(6) 3_545 2_645 ?
C17A Re1 C17A 132.1(15) 2_645 . ?
C17A Re1 C17A 80.5(6) 3_545 . ?
C17A Re1 C17A 80.5(6) 4_655 2_645 ?
N1 C7 C6 124.8(8) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N3 C17 Re1 178.2(16) . . ?
N1 C8 H8AA 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
N1 C8 H8BC 109.4 . . ?
N1 C8 H8BD 109.4 . . ?
H8AA C8 H8AB 108.5 . . ?
H8BC C8 H8BD 108.0 . . ?
C9 C8 N1 107.8(9) . . ?
C9 C8 H8AA 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
C9A C8 N1 111.0(13) . . ?
C9A C8 H8BC 109.4 . . ?
C9A C8 H8BD 109.4 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 N2 110.8(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.5 . . ?
C11 C12 C13 120.0(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N2 C10 C11 123.3(13) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C21 N8 Re2 180.0 . . ?
N8 C21 C22 180.0 . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.0 . . ?
C14 C13A H13A 121.6 . . ?
C14 C13A C12A 116.9(17) . . ?
C12A C13A H13A 121.6 . . ?
C13A C12A H12A 119.0 . . ?
C11A C12A C13A 122.0(17) . . ?
C11A C12A H12A 119.0 . . ?
C16 C11A C10A 121.7(13) . . ?
C12A C11A C16 120.3(15) . . ?
C12A C11A C10A 116.0(15) . . ?
C11A C10A H10A 117.4 . . ?
N2A C10A C11A 125.2(15) . . ?
N2A C10A H10A 117.4 . . ?
C10A N2A Mn1 127.2(12) . . ?
C10A N2A C9A 116.5(15) . . ?
C9A N2A Mn1 114.6(12) . . ?
C8 C9A N2A 105.4(15) . . ?
C8 C9A H9AA 110.7 . . ?
C8 C9A H9AB 110.7 . . ?
N2A C9A H9AA 110.7 . . ?
N2A C9A H9AB 110.7 . . ?
H9AA C9A H9AB 108.8 . . ?
N4A C18A Re2 175.8(18) . . ?
C18A N4A Mn1 165.3(18) . . ?
C17A N3A Mn1 165(2) . . ?
N3A C17A Re1 169(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N2 C9 C8 -27.5(14) . . . . ?
Mn1 N2 C10 C11 1(3) . . . . ?
Mn1 N1 C7 C6 1.9(17) . . . . ?
Mn1 N1 C8 C9 -34.3(12) . . . . ?
Mn1 N1 C8 C9A 30.7(18) . . . . ?
Mn1 N2A C9A C8 34(3) . . . . ?
Mn1 N3A C17A Re1 49(20) . . . . ?
C16 C15 C14 C13 16(2) . . . . ?
C16 C15 C14 C13A -14(3) . . . . ?
C16 C11 C12 C13 -7(4) . . . . ?
C16 C11 C10 N2 0(3) . . . . ?
C16 C11A C10A N2A -10(4) . . . . ?
O2 Mn1 O1 C1 173.3(6) . . . . ?
O2 C16 C15 C14 179.8(12) . . . . ?
O2 C16 C11 C12 175.7(19) . . . . ?
O2 C16 C11 C10 -10(3) . . . . ?
O2 C16 C11A C12A -177(2) . . . . ?
O2 C16 C11A C10A 20(3) . . . . ?
N2 Mn1 O2 C16 -16.1(13) . . . . ?
N2 Mn1 O1 C1 54(2) . . . . ?
C15 C16 O2 Mn1 -170.0(10) . . . . ?
C15 C16 C11 C12 6(3) . . . . ?
C15 C16 C11 C10 -179.8(15) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 173.0(19) . . . . ?
C15 C14 C13 C12 -17(3) . . . . ?
C15 C14 C13A C12A -3(4) . . . . ?
N1 Mn1 O1 C1 -6.4(6) . . . . ?
N1 C8 C9 N2 38.6(14) . . . . ?
N1 C8 C9A N2A -40(3) . . . . ?
C3 C2 C1 C6 -0.6(11) . . . . ?
C3 C2 C1 O1 -179.6(7) . . . . ?
C3 C4 C5 C6 -4.4(18) . . . . ?
C14 C13 C12 C11 13(4) . . . . ?
C14 C13A C12A C11A 5(5) . . . . ?
N4 Mn1 O2 C16 -98.2(13) . . . . ?
N4 Mn1 O1 C1 78.4(6) . . . . ?
C2 C3 C4 C5 5.2(16) . . . . ?
C2 C1 O1 Mn1 -175.2(5) . . . . ?
C11 C16 O2 Mn1 20(2) . . . . ?
C11 C16 C15 C14 -10(2) . . . . ?
C6 C1 O1 Mn1 5.8(11) . . . . ?
C4 C3 C2 C1 -2.7(14) . . . . ?
C1 C6 C7 N1 -4.4(19) . . . . ?
C1 C6 C5 C4 1.5(18) . . . . ?
O1 Mn1 O2 C16 173.8(13) . . . . ?
N3 Mn1 O2 C16 76.2(14) . . . . ?
N3 Mn1 O1 C1 -97.6(7) . . . . ?
C7 N1 C8 C9 148.3(11) . . . . ?
C7 N1 C8 C9A -146.7(17) . . . . ?
C7 C6 C1 C2 -178.5(10) . . . . ?
C7 C6 C1 O1 0.5(15) . . . . ?
C7 C6 C5 C4 -178.9(12) . . . . ?
C8 N1 C7 C6 179.0(12) . . . . ?
C9 N2 C10 C11 -179.6(16) . . . . ?
C5 C6 C1 C2 1.1(13) . . . . ?
C5 C6 C1 O1 -180.0(9) . . . . ?
C5 C6 C7 N1 176.0(12) . . . . ?
C12 C11 C10 N2 174(2) . . . . ?
C10 N2 C9 C8 152.7(16) . . . . ?
C10 C11 C12 C13 178(2) . . . . ?
C13A C12A C11A C16 8(5) . . . . ?
C13A C12A C11A C10A 172(3) . . . . ?
C12A C11A C10A N2A -174(3) . . . . ?
C11A C16 O2 Mn1 -19(2) . . . . ?
C11A C16 C15 C14 27(2) . . . . ?
C11A C10A N2A Mn1 -1(4) . . . . ?
C11A C10A N2A C9A -165(3) . . . . ?
C10A N2A C9A C8 -160(2) . . . . ?
N2A Mn1 O2 C16 7.4(15) . . . . ?
N2A Mn1 O1 C1 -69(2) . . . . ?
N4A Mn1 O2 C16 -88.4(14) . . . . ?
N4A Mn1 O1 C1 87.2(7) . . . . ?
N3A Mn1 O2 C16 92.0(14) . . . . ?
N3A Mn1 O1 C1 -83.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(3)
2 0.500(3)

