# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_5Br_120K
_database_code_depnum_ccdc_archive 'CCDC 2238253'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5Br_120K            
;
PROBLEM: Check Calcd Resid. Dens.  0.70Ang From Re1             7.90 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT972_5Br_120K            
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From Re1            -5.03 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT097_5Br_120K            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.61 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
# Added during the CSD deposition process: Thursday 26 January 2023 05:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Br2 Mn N4 O6 Re'
_chemical_formula_weight         843.43

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5315(4)
_cell_length_b                   9.7435(2)
_cell_length_c                   17.5103(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.8880(10)
_cell_angle_gamma                90
_cell_volume                     2635.10(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.30

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    8.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52651
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8047
_reflns_number_gt                6653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+26.7700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8047
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.84063(2) 0.21399(2) 0.45636(2) 0.02797(7) Uani 1 1 d . . . . .
Br1 Br 0.39814(3) 0.19591(6) 0.31612(4) 0.03256(13) Uani 1 1 d . . . . .
Br2 Br 0.59262(4) 1.27672(6) 0.66722(4) 0.03180(13) Uani 1 1 d . . . . .
Mn1 Mn 0.73023(5) 0.74064(8) 0.44260(4) 0.01758(14) Uani 1 1 d . . . . .
O1 O 0.6837(2) 0.6060(4) 0.3624(2) 0.0201(7) Uani 1 1 d . . . . .
O2 O 0.7744(2) 0.8747(4) 0.5230(2) 0.0224(7) Uani 1 1 d . . . . .
N4 N 0.6271(3) 0.8711(5) 0.3870(2) 0.0206(8) Uani 1 1 d . . . . .
N1 N 0.7872(3) 0.8270(5) 0.3567(3) 0.0243(9) Uani 1 1 d . . . . .
N3 N 0.7037(3) 0.6064(5) 0.5261(3) 0.0262(9) Uani 1 1 d . . . . .
O6 O 0.8709(3) 0.3753(4) 0.4348(3) 0.0338(9) Uani 1 1 d . . . . .
C9 C 0.4832(3) 0.3358(5) 0.3301(3) 0.0248(10) Uani 1 1 d . . . . .
C8 C 0.5289(3) 0.3806(6) 0.4069(3) 0.0259(10) Uani 1 1 d . . . . .
H8 H 0.515617 0.347566 0.450837 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5956(3) 0.4760(5) 0.4203(3) 0.0220(9) Uani 1 1 d . . . . .
C12 C 0.6167(3) 0.5241(5) 0.3536(3) 0.0187(9) Uani 1 1 d . . . . .
C22 C 0.7295(3) 0.9556(5) 0.5537(3) 0.0191(9) Uani 1 1 d . . . . .
C17 C 0.6448(3) 1.0003(5) 0.5097(3) 0.0199(9) Uani 1 1 d . . . . .
C16 C 0.6030(3) 0.9668(6) 0.4239(3) 0.0245(10) Uani 1 1 d . . . . .
C15 C 0.5878(4) 0.8700(6) 0.2966(3) 0.0271(11) Uani 1 1 d . . . . .
H15A H 0.535391 0.924731 0.279062 0.033 Uiso 1 1 calc R U . . .
H15B H 0.572463 0.776704 0.277590 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6512(4) 0.9276(6) 0.2598(3) 0.0307(12) Uani 1 1 d . . . . .
H14A H 0.620625 0.941915 0.201798 0.037 Uiso 1 1 calc R U . . .
H14B H 0.670901 1.016517 0.284230 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7294(4) 0.8394(6) 0.2705(3) 0.0303(12) Uani 1 1 d . . . . .
H13A H 0.710322 0.748576 0.248934 0.036 Uiso 1 1 calc R U . . .
H13B H 0.761641 0.878519 0.239078 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8639(4) 0.7426(6) 0.3648(4) 0.0310(12) Uani 1 1 d . . . . .
H1A H 0.899898 0.789036 0.339614 0.037 Uiso 1 1 calc R U . . .
H1B H 0.846009 0.655134 0.337606 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9141(4) 0.7202(6) 0.4544(4) 0.0313(12) Uani 1 1 d . . . . .
H2A H 0.964959 0.664903 0.461154 0.038 Uiso 1 1 calc R U . . .
H2B H 0.932958 0.807694 0.481237 0.038 Uiso 1 1 calc R U . . .
N2 N 0.8578(3) 0.6492(5) 0.4919(3) 0.0276(10) Uani 1 1 d . . . . .
C3 C 0.9005(4) 0.6410(7) 0.5819(4) 0.0350(13) Uani 1 1 d . . . . .
H3A H 0.906565 0.732827 0.604571 0.042 Uiso 1 1 calc R U . . .
H3B H 0.958177 0.603074 0.594915 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8510(5) 0.5538(7) 0.6211(3) 0.0373(14) Uani 1 1 d . . . . .
H4A H 0.885177 0.544559 0.678750 0.045 Uiso 1 1 calc R U . . .
H4B H 0.844041 0.462858 0.597070 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7617(4) 0.6088(7) 0.6126(3) 0.0340(13) Uani 1 1 d . . . . .
H5A H 0.737227 0.552885 0.644878 0.041 Uiso 1 1 calc R U . . .
H5B H 0.766996 0.702050 0.633220 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6481(4) 0.5096(6) 0.5042(3) 0.0284(11) Uani 1 1 d . . . . .
H6 H 0.640597 0.456338 0.545264 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6040(4) 1.0947(5) 0.5445(3) 0.0220(9) Uani 1 1 d . . . . .
H18 H 0.548267 1.125012 0.514735 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6459(4) 1.1420(5) 0.6220(3) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.7292(4) 1.0972(6) 0.6675(3) 0.0247(10) Uani 1 1 d . . . . .
H20 H 0.756855 1.128962 0.720586 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7703(3) 1.0058(6) 0.6339(3) 0.0248(10) Uani 1 1 d . . . . .
H21 H 0.826012 0.976490 0.664522 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5664(3) 0.4785(5) 0.2750(3) 0.0217(9) Uani 1 1 d . . . . .
H11 H 0.577981 0.511837 0.230180 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4998(3) 0.3850(5) 0.2624(3) 0.0231(10) Uani 1 1 d . . . . .
H10 H 0.466943 0.355615 0.209963 0.028 Uiso 1 1 calc R U . . .
O3 O 0.7309(4) 0.2017(7) 0.4244(5) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.8894(5) 0.1809(6) 0.5575(3) 0.0651(18) Uani 1 1 d . . . . .
O4 O 0.8757(4) 0.0933(5) 0.4016(3) 0.0541(14) Uani 1 1 d . . . . .
H2 H 0.845(4) 0.571(8) 0.482(4) 0.032(19) Uiso 1 1 d . . . . .
H1 H 0.801(4) 0.907(7) 0.372(4) 0.024(16) Uiso 1 1 d . . . . .
H16 H 0.551(4) 1.025(7) 0.390(4) 0.026(16) Uiso 1 1 d . . . . .


_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 O5 1.694(5) . ?
Re1 O3 1.701(6) . ?
Re1 O6 1.732(4) . ?
Re1 O4 1.742(5) . ?
Br1 C9 1.911(5) . ?
Br2 C19 1.904(5) . ?
Mn1 O2 1.868(4) . ?
Mn1 O1 1.875(3) . ?
Mn1 N4 2.071(4) . ?
Mn1 N3 2.121(5) . ?
Mn1 N2 2.166(5) . ?
Mn1 N1 2.207(5) . ?
O1 C12 1.330(6) . ?
O2 C22 1.322(6) . ?
N4 C16 1.276(7) . ?
N4 C15 1.481(6) . ?
N1 C1 1.474(8) . ?
N1 C13 1.475(7) . ?
N1 H1 0.83(7) . ?
N3 C6 1.277(7) . ?
N3 C5 1.477(7) . ?
C9 C8 1.358(8) . ?
C9 C10 1.394(7) . ?
C8 C7 1.396(7) . ?
C8 H8 0.9300 . ?
C7 C12 1.414(7) . ?
C7 C6 1.452(7) . ?
C12 C11 1.403(7) . ?
C22 C17 1.405(7) . ?
C22 C21 1.411(7) . ?
C17 C18 1.402(7) . ?
C17 C16 1.449(7) . ?
C16 H16 1.02(6) . ?
C15 C14 1.520(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.507(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 C2 1.506(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.486(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N2 C3 1.481(7) . ?
N2 H2 0.80(8) . ?
C3 C4 1.505(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.528(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C18 C19 1.366(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(8) . ?
C20 C21 1.374(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C11 C10 1.384(7) . ?
C11 H11 0.9300 . ?
C10 H10 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
O5 Re1 O3 112.6(3) . . ?
O5 Re1 O6 109.5(2) . . ?
O3 Re1 O6 110.4(3) . . ?
O5 Re1 O4 108.6(3) . . ?
O3 Re1 O4 107.2(3) . . ?
O6 Re1 O4 108.3(2) . . ?
O2 Mn1 O1 178.83(16) . . ?
O2 Mn1 N4 87.71(16) . . ?
O1 Mn1 N4 91.63(16) . . ?
O2 Mn1 N3 91.93(17) . . ?
O1 Mn1 N3 87.40(16) . . ?
N4 Mn1 N3 111.38(18) . . ?
O2 Mn1 N2 85.64(17) . . ?
O1 Mn1 N2 95.24(17) . . ?
N4 Mn1 N2 164.11(19) . . ?
N3 Mn1 N2 83.29(19) . . ?
O2 Mn1 N1 95.71(17) . . ?
O1 Mn1 N1 85.20(16) . . ?
N4 Mn1 N1 85.74(17) . . ?
N3 Mn1 N1 161.55(19) . . ?
N2 Mn1 N1 80.59(19) . . ?
C12 O1 Mn1 127.5(3) . . ?
C22 O2 Mn1 126.7(3) . . ?
C16 N4 C15 116.7(4) . . ?
C16 N4 Mn1 124.3(3) . . ?
C15 N4 Mn1 118.1(3) . . ?
C1 N1 C13 111.5(4) . . ?
C1 N1 Mn1 106.4(3) . . ?
C13 N1 Mn1 116.7(3) . . ?
C1 N1 H1 112(4) . . ?
C13 N1 H1 105(4) . . ?
Mn1 N1 H1 105(4) . . ?
C6 N3 C5 117.0(5) . . ?
C6 N3 Mn1 123.6(4) . . ?
C5 N3 Mn1 118.7(4) . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 Br1 118.7(4) . . ?
C10 C9 Br1 119.7(4) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C7 C12 119.6(5) . . ?
C8 C7 C6 118.2(5) . . ?
C12 C7 C6 121.8(5) . . ?
O1 C12 C11 118.8(4) . . ?
O1 C12 C7 123.0(4) . . ?
C11 C12 C7 118.1(4) . . ?
O2 C22 C17 123.8(4) . . ?
O2 C22 C21 118.2(4) . . ?
C17 C22 C21 117.9(5) . . ?
C18 C17 C22 120.3(4) . . ?
C18 C17 C16 118.2(5) . . ?
C22 C17 C16 120.9(5) . . ?
N4 C16 C17 124.7(5) . . ?
N4 C16 H16 117(4) . . ?
C17 C16 H16 118(4) . . ?
N4 C15 C14 110.2(4) . . ?
N4 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C13 C14 C15 115.3(5) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N1 C13 C14 112.8(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C1 C2 108.5(4) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 109.2(5) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 N2 C2 111.0(5) . . ?
C3 N2 Mn1 118.2(4) . . ?
C2 N2 Mn1 107.8(4) . . ?
C3 N2 H2 100(5) . . ?
C2 N2 H2 120(5) . . ?
Mn1 N2 H2 100(5) . . ?
N2 C3 C4 112.6(5) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 115.0(5) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C4 110.2(5) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C7 125.2(5) . . ?
N3 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 Br2 120.0(4) . . ?
C20 C19 Br2 119.2(4) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?

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
N4 Mn1 O1 C12 -74.2(4) . . . . ?
N3 Mn1 O1 C12 37.1(4) . . . . ?
N2 Mn1 O1 C12 120.2(4) . . . . ?
N1 Mn1 O1 C12 -159.8(4) . . . . ?
N4 Mn1 O2 C22 37.1(4) . . . . ?
N3 Mn1 O2 C22 -74.3(4) . . . . ?
N2 Mn1 O2 C22 -157.4(4) . . . . ?
N1 Mn1 O2 C22 122.6(4) . . . . ?
C10 C9 C8 C7 -1.4(8) . . . . ?
Br1 C9 C8 C7 175.7(4) . . . . ?
C9 C8 C7 C12 -1.2(8) . . . . ?
C9 C8 C7 C6 -173.7(5) . . . . ?
Mn1 O1 C12 C11 150.5(4) . . . . ?
Mn1 O1 C12 C7 -32.2(7) . . . . ?
C8 C7 C12 O1 -174.3(5) . . . . ?
C6 C7 C12 O1 -2.1(8) . . . . ?
C8 C7 C12 C11 3.0(7) . . . . ?
C6 C7 C12 C11 175.3(5) . . . . ?
Mn1 O2 C22 C17 -30.4(7) . . . . ?
Mn1 O2 C22 C21 153.0(4) . . . . ?
O2 C22 C17 C18 -175.0(5) . . . . ?
C21 C22 C17 C18 1.7(7) . . . . ?
O2 C22 C17 C16 -4.3(8) . . . . ?
C21 C22 C17 C16 172.3(5) . . . . ?
C15 N4 C16 C17 -168.1(5) . . . . ?
Mn1 N4 C16 C17 1.1(8) . . . . ?
C18 C17 C16 N4 -171.0(5) . . . . ?
C22 C17 C16 N4 18.2(8) . . . . ?
C16 N4 C15 C14 102.1(6) . . . . ?
Mn1 N4 C15 C14 -67.8(5) . . . . ?
N4 C15 C14 C13 68.9(6) . . . . ?
C1 N1 C13 C14 -178.8(5) . . . . ?
Mn1 N1 C13 C14 58.6(6) . . . . ?
C15 C14 C13 N1 -66.2(6) . . . . ?
C13 N1 C1 C2 -173.2(5) . . . . ?
Mn1 N1 C1 C2 -44.9(5) . . . . ?
N1 C1 C2 N2 59.6(6) . . . . ?
C1 C2 N2 C3 -172.6(5) . . . . ?
C1 C2 N2 Mn1 -41.7(5) . . . . ?
C2 N2 C3 C4 -172.5(5) . . . . ?
Mn1 N2 C3 C4 62.2(6) . . . . ?
N2 C3 C4 C5 -64.3(7) . . . . ?
C6 N3 C5 C4 102.5(6) . . . . ?
Mn1 N3 C5 C4 -67.7(6) . . . . ?
C3 C4 C5 N3 66.0(7) . . . . ?
C5 N3 C6 C7 -169.2(5) . . . . ?
Mn1 N3 C6 C7 0.4(8) . . . . ?
C8 C7 C6 N3 -170.7(6) . . . . ?
C12 C7 C6 N3 16.9(9) . . . . ?
C22 C17 C18 C19 -1.0(8) . . . . ?
C16 C17 C18 C19 -171.9(5) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C17 C18 C19 Br2 177.0(4) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
Br2 C19 C20 C21 -176.4(4) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
O2 C22 C21 C20 175.8(5) . . . . ?
C17 C22 C21 C20 -1.0(8) . . . . ?
O1 C12 C11 C10 175.1(5) . . . . ?
C7 C12 C11 C10 -2.4(8) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
Br1 C9 C10 C11 -175.0(4) . . . . ?

_refine_diff_density_max         8.612
_refine_diff_density_min         -5.128
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_5Br_296K
_database_code_depnum_ccdc_archive 'CCDC 2238254'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Br2 Mn N4 O6 Re'
_chemical_formula_weight         843.43

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8874(5)
_cell_length_b                   9.7792(2)
_cell_length_c                   17.5098(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.050(2)
_cell_angle_gamma                90
_cell_volume                     2698.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      29.2

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    7.954
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60876
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8268
_reflns_number_gt                4719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+8.2245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8268
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.84275(2) 0.21935(3) 0.46140(2) 0.05819(11) Uani 1 1 d . . . . .
Br2 Br 0.40096(4) 0.20519(7) 0.31578(6) 0.0715(2) Uani 1 1 d . . . . .
Br1 Br 0.59017(6) 1.27630(7) 0.66500(5) 0.0672(2) Uani 1 1 d . . . . .
Mn1 Mn 0.72804(6) 0.74297(8) 0.44236(5) 0.03853(19) Uani 1 1 d . . . . .
O2 O 0.6827(3) 0.6087(4) 0.3621(2) 0.0444(9) Uani 1 1 d . . . . .
O1 O 0.7698(3) 0.8770(4) 0.5231(2) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.6262(3) 0.8746(5) 0.3857(3) 0.0434(11) Uani 1 1 d . . . . .
N1 N 0.7837(4) 0.8314(6) 0.3567(4) 0.0518(14) Uani 1 1 d . . . . .
N2 N 0.8562(4) 0.6550(6) 0.4919(4) 0.0557(15) Uani 1 1 d . . . . .
N4 N 0.7040(4) 0.6063(5) 0.5251(3) 0.0497(12) Uani 1 1 d . . . . .
C19 C 0.4858(4) 0.3417(6) 0.3301(4) 0.0497(15) Uani 1 1 d . . . . .
C18 C 0.5321(4) 0.3847(6) 0.4065(4) 0.0458(14) Uani 1 1 d . . . . .
H18 H 0.519833 0.350870 0.450673 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5976(4) 0.4779(6) 0.4205(4) 0.0438(13) Uani 1 1 d . . . . .
C22 C 0.6177(4) 0.5275(5) 0.3536(4) 0.0401(13) Uani 1 1 d . . . . .
C21 C 0.5671(4) 0.4829(6) 0.2750(4) 0.0456(14) Uani 1 1 d . . . . .
H21 H 0.578027 0.515849 0.229941 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5017(4) 0.3918(6) 0.2628(4) 0.0502(15) Uani 1 1 d . . . . .
H20 H 0.468616 0.363984 0.210171 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6023(4) 0.9687(6) 0.4229(4) 0.0450(14) Uani 1 1 d . . . . .
C7 C 0.6426(4) 1.0027(6) 0.5077(3) 0.0393(12) Uani 1 1 d . . . . .
C12 C 0.7260(4) 0.9573(5) 0.5529(3) 0.0374(12) Uani 1 1 d . . . . .
C11 C 0.7644(4) 1.0086(7) 0.6328(4) 0.0496(15) Uani 1 1 d . . . . .
H11 H 0.818877 0.979515 0.664236 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7244(4) 1.0995(6) 0.6658(4) 0.0508(15) Uani 1 1 d . . . . .
H10 H 0.751693 1.132531 0.718573 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6428(4) 1.1426(6) 0.6201(4) 0.0436(13) Uani 1 1 d . . . . .
C8 C 0.6022(4) 1.0948(6) 0.5427(4) 0.0438(13) Uani 1 1 d . . . . .
H8 H 0.547254 1.123641 0.513079 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5878(4) 0.8736(7) 0.2951(4) 0.0522(15) Uani 1 1 d . . . . .
H5A H 0.536319 0.928034 0.277409 0.063 Uiso 1 1 calc R U . . .
H5B H 0.572815 0.780693 0.275960 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6500(5) 0.9314(7) 0.2586(4) 0.0623(19) Uani 1 1 d . . . . .
H4A H 0.620124 0.945195 0.200393 0.075 Uiso 1 1 calc R U . . .
H4B H 0.668824 1.020346 0.282831 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7268(5) 0.8445(8) 0.2700(4) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.708381 0.753997 0.248149 0.076 Uiso 1 1 calc R U . . .
H3B H 0.758495 0.883917 0.238920 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8605(5) 0.7511(7) 0.3663(6) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.895420 0.799395 0.341675 0.085 Uiso 1 1 calc R U . . .
H2B H 0.844740 0.663498 0.339061 0.085 Uiso 1 1 calc R U . . .
C1 C 0.9090(5) 0.7295(7) 0.4554(5) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.960218 0.677740 0.462576 0.080 Uiso 1 1 calc R U . . .
H1B H 0.925446 0.817128 0.482440 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8964(5) 0.6454(9) 0.5819(5) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.901449 0.736575 0.604988 0.085 Uiso 1 1 calc R U . . .
H13B H 0.953267 0.608880 0.595682 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8489(5) 0.5579(8) 0.6200(4) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.882361 0.548526 0.677820 0.084 Uiso 1 1 calc R U . . .
H14B H 0.842909 0.467514 0.595800 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7617(5) 0.6093(8) 0.6116(4) 0.0624(18) Uani 1 1 d . . . . .
H15A H 0.738616 0.552591 0.644055 0.075 Uiso 1 1 calc R U . . .
H15B H 0.765998 0.702174 0.632197 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6501(5) 0.5110(7) 0.5035(4) 0.0531(16) Uani 1 1 d . . . . .
O4 O 0.8638(7) 0.1024(6) 0.3998(5) 0.140(3) Uani 1 1 d . . . . .
O3 O 0.8752(4) 0.3762(5) 0.4408(3) 0.0726(15) Uani 1 1 d . . . . .
O5 O 0.8979(5) 0.1743(8) 0.5578(5) 0.115(2) Uiso 1 1 d . . . . .
O6 O 0.7404(7) 0.2157(10) 0.4354(7) 0.164(4) Uiso 1 1 d . . . . .
H16 H 0.646(4) 0.451(7) 0.544(4) 0.06(2) Uiso 1 1 d . . . . .
H2 H 0.845(5) 0.581(8) 0.476(5) 0.07(3) Uiso 1 1 d . . . . .
H6 H 0.552(4) 1.028(7) 0.389(4) 0.06(2) Uiso 1 1 d . . . . .
H1 H 0.785(5) 0.898(8) 0.372(5) 0.07(3) Uiso 1 1 d . . . . .


_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 O6 1.622(11) . ?
Re1 O5 1.668(8) . ?
Re1 O4 1.694(7) . ?
Re1 O3 1.710(5) . ?
Br2 C19 1.908(6) . ?
Br1 C9 1.903(6) . ?
Mn1 O1 1.870(4) . ?
Mn1 O2 1.874(4) . ?
Mn1 N3 2.091(5) . ?
Mn1 N4 2.115(5) . ?
Mn1 N2 2.197(6) . ?
Mn1 N1 2.213(6) . ?
O2 C22 1.319(6) . ?
O1 C12 1.308(6) . ?
N3 C6 1.273(7) . ?
N3 C5 1.483(7) . ?
N1 C2 1.473(10) . ?
N1 C3 1.482(9) . ?
N1 H1 0.70(7) . ?
N2 C1 1.466(10) . ?
N2 C13 1.478(9) . ?
N2 H2 0.77(8) . ?
N4 C16 1.262(8) . ?
N4 C15 1.477(8) . ?
C19 C18 1.352(9) . ?
C19 C20 1.389(9) . ?
C18 C17 1.385(8) . ?
C18 H18 0.9300 . ?
C17 C22 1.419(8) . ?
C17 C16 1.442(9) . ?
C22 C21 1.404(8) . ?
C21 C20 1.374(8) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C6 C7 1.432(8) . ?
C6 H6 1.02(7) . ?
C7 C8 1.397(8) . ?
C7 C12 1.418(8) . ?
C12 C11 1.407(8) . ?
C11 C10 1.364(8) . ?
C11 H11 0.9300 . ?
C10 C9 1.387(9) . ?
C10 H10 0.9300 . ?
C9 C8 1.362(8) . ?
C8 H8 0.9300 . ?
C5 C4 1.522(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.504(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.493(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.486(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.512(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.94(7) . ?

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
O6 Re1 O5 115.5(5) . . ?
O6 Re1 O4 104.6(5) . . ?
O5 Re1 O4 107.3(4) . . ?
O6 Re1 O3 110.5(4) . . ?
O5 Re1 O3 110.2(3) . . ?
O4 Re1 O3 108.3(3) . . ?
O1 Mn1 O2 178.06(18) . . ?
O1 Mn1 N3 87.09(18) . . ?
O2 Mn1 N3 91.80(19) . . ?
O1 Mn1 N4 92.20(19) . . ?
O2 Mn1 N4 86.77(18) . . ?
N3 Mn1 N4 112.7(2) . . ?
O1 Mn1 N2 85.7(2) . . ?
O2 Mn1 N2 95.8(2) . . ?
N3 Mn1 N2 162.6(2) . . ?
N4 Mn1 N2 83.4(2) . . ?
O1 Mn1 N1 95.8(2) . . ?
O2 Mn1 N1 85.65(19) . . ?
N3 Mn1 N1 85.2(2) . . ?
N4 Mn1 N1 160.8(2) . . ?
N2 Mn1 N1 79.8(2) . . ?
C22 O2 Mn1 127.3(3) . . ?
C12 O1 Mn1 127.5(4) . . ?
C6 N3 C5 117.0(5) . . ?
C6 N3 Mn1 124.1(4) . . ?
C5 N3 Mn1 118.2(4) . . ?
C2 N1 C3 112.6(6) . . ?
C2 N1 Mn1 106.6(4) . . ?
C3 N1 Mn1 116.8(4) . . ?
C2 N1 H1 123(7) . . ?
C3 N1 H1 104(7) . . ?
Mn1 N1 H1 94(6) . . ?
C1 N2 C13 112.2(6) . . ?
C1 N2 Mn1 107.5(5) . . ?
C13 N2 Mn1 117.2(4) . . ?
C1 N2 H2 115(6) . . ?
C13 N2 H2 106(6) . . ?
Mn1 N2 H2 98(6) . . ?
C16 N4 C15 117.4(6) . . ?
C16 N4 Mn1 123.8(5) . . ?
C15 N4 Mn1 118.1(4) . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 Br2 119.2(5) . . ?
C20 C19 Br2 120.0(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C17 C22 119.5(6) . . ?
C18 C17 C16 119.3(6) . . ?
C22 C17 C16 120.8(5) . . ?
O2 C22 C21 119.2(5) . . ?
O2 C22 C17 123.3(5) . . ?
C21 C22 C17 117.5(5) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N3 C6 C7 125.3(6) . . ?
N3 C6 H6 117(4) . . ?
C7 C6 H6 117(4) . . ?
C8 C7 C12 120.0(5) . . ?
C8 C7 C6 118.7(5) . . ?
C12 C7 C6 120.9(5) . . ?
O1 C12 C11 119.1(5) . . ?
O1 C12 C7 123.8(5) . . ?
C11 C12 C7 117.0(5) . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 Br1 120.2(5) . . ?
C10 C9 Br1 119.0(4) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N3 C5 C4 110.2(5) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C3 C4 C5 115.3(6) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N1 C3 C4 113.4(6) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C2 C1 109.0(6) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C1 C2 109.5(6) . . ?
N2 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C13 C14 113.5(6) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 115.4(6) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 C14 110.7(6) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 125.8(6) . . ?
N4 C16 H16 118(4) . . ?
C17 C16 H16 116(4) . . ?

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
N3 Mn1 O2 C22 -74.6(5) . . . . ?
N4 Mn1 O2 C22 38.1(5) . . . . ?
N2 Mn1 O2 C22 121.2(5) . . . . ?
N1 Mn1 O2 C22 -159.6(5) . . . . ?
N3 Mn1 O1 C12 36.7(5) . . . . ?
N4 Mn1 O1 C12 -75.9(5) . . . . ?
N2 Mn1 O1 C12 -159.2(5) . . . . ?
N1 Mn1 O1 C12 121.5(5) . . . . ?
C20 C19 C18 C17 -1.0(9) . . . . ?
Br2 C19 C18 C17 176.4(4) . . . . ?
C19 C18 C17 C22 -1.3(9) . . . . ?
C19 C18 C17 C16 -174.3(6) . . . . ?
Mn1 O2 C22 C21 149.5(4) . . . . ?
Mn1 O2 C22 C17 -33.0(7) . . . . ?
C18 C17 C22 O2 -175.0(5) . . . . ?
C16 C17 C22 O2 -2.1(8) . . . . ?
C18 C17 C22 C21 2.6(8) . . . . ?
C16 C17 C22 C21 175.5(5) . . . . ?
O2 C22 C21 C20 176.0(5) . . . . ?
C17 C22 C21 C20 -1.7(8) . . . . ?
C22 C21 C20 C19 -0.5(9) . . . . ?
C18 C19 C20 C21 1.9(9) . . . . ?
Br2 C19 C20 C21 -175.4(4) . . . . ?
C5 N3 C6 C7 -167.7(6) . . . . ?
Mn1 N3 C6 C7 2.5(9) . . . . ?
N3 C6 C7 C8 -170.8(6) . . . . ?
N3 C6 C7 C12 16.6(9) . . . . ?
Mn1 O1 C12 C11 153.4(4) . . . . ?
Mn1 O1 C12 C7 -30.2(7) . . . . ?
C8 C7 C12 O1 -176.2(5) . . . . ?
C6 C7 C12 O1 -3.8(8) . . . . ?
C8 C7 C12 C11 0.2(8) . . . . ?
C6 C7 C12 C11 172.7(5) . . . . ?
O1 C12 C11 C10 175.7(6) . . . . ?
C7 C12 C11 C10 -0.9(9) . . . . ?
C12 C11 C10 C9 0.8(10) . . . . ?
C11 C10 C9 C8 0.1(9) . . . . ?
C11 C10 C9 Br1 -176.9(5) . . . . ?
C10 C9 C8 C7 -0.8(9) . . . . ?
Br1 C9 C8 C7 176.2(4) . . . . ?
C12 C7 C8 C9 0.6(8) . . . . ?
C6 C7 C8 C9 -172.0(5) . . . . ?
C6 N3 C5 C4 102.7(7) . . . . ?
Mn1 N3 C5 C4 -68.1(6) . . . . ?
N3 C5 C4 C3 68.5(7) . . . . ?
C2 N1 C3 C4 -177.4(5) . . . . ?
Mn1 N1 C3 C4 58.8(7) . . . . ?
C5 C4 C3 N1 -65.8(7) . . . . ?
C3 N1 C2 C1 -173.6(6) . . . . ?
Mn1 N1 C2 C1 -44.3(6) . . . . ?
C13 N2 C1 C2 -172.8(6) . . . . ?
Mn1 N2 C1 C2 -42.6(6) . . . . ?
N1 C2 C1 N2 60.2(7) . . . . ?
C1 N2 C13 C14 -173.8(6) . . . . ?
Mn1 N2 C13 C14 61.1(7) . . . . ?
N2 C13 C14 C15 -64.6(8) . . . . ?
C16 N4 C15 C14 103.4(7) . . . . ?
Mn1 N4 C15 C14 -68.0(7) . . . . ?
C13 C14 C15 N4 66.5(8) . . . . ?
C15 N4 C16 C17 -169.9(6) . . . . ?
Mn1 N4 C16 C17 0.9(10) . . . . ?
C18 C17 C16 N4 -170.0(6) . . . . ?
C22 C17 C16 N4 17.1(10) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_5Cl_120K
_database_code_depnum_ccdc_archive 'CCDC 2238256'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5Cl_120K            
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From Re1             5.58 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT971_5Cl_120K_2          
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Re1             5.38 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT972_5Cl_120K            
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From Re1            -3.92 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT971_5Cl_120K_3          
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Re1             3.08 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
# Added during the CSD deposition process: Thursday 26 January 2023 05:20 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cl2 Mn N4 O6 Re'
_chemical_formula_weight         754.51

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'
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5509(4)
_cell_length_b                   9.5613(3)
_cell_length_c                   17.3601(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.9090(10)
_cell_angle_gamma                90
_cell_volume                     2566.29(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4962
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.32

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    5.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53485
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         30.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7958
_reflns_number_gt                6194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+6.3226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7958
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.15159(2) 0.21690(2) 0.53803(2) 0.02959(8) Uani 1 1 d . . . . .
Mn1 Mn 0.27533(5) 0.73545(8) 0.55813(4) 0.01883(15) Uani 1 1 d . . . . .
Cl1 Cl 0.39647(11) 1.27704(15) 0.33143(10) 0.0377(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59718(8) 0.18884(15) 0.68430(10) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.2277(2) 0.8755(4) 0.4795(2) 0.0239(7) Uani 1 1 d . . . . .
O2 O 0.3199(2) 0.5961(4) 0.63835(19) 0.0218(7) Uani 1 1 d . . . . .
N3 N 0.3798(3) 0.8583(5) 0.6094(2) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.2247(3) 0.8219(5) 0.6427(3) 0.0245(8) Uani 1 1 d . . . . .
N1 N 0.1539(3) 0.6412(5) 0.5090(3) 0.0274(9) Uani 1 1 d . . . . .
N4 N 0.3088(3) 0.6165(5) 0.4775(2) 0.0279(9) Uani 1 1 d . . . . .
O3 O 0.1158(3) 0.3729(4) 0.5640(2) 0.0335(9) Uani 1 1 d . . . . .
C12 C 0.2694(3) 0.9593(5) 0.4464(3) 0.0218(9) Uani 1 1 d . . . . .
C7 C 0.3564(3) 1.0001(5) 0.4876(3) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.3955(3) 1.0970(6) 0.4510(3) 0.0259(10) Uani 1 1 d . . . . .
H8 H 0.452576 1.124316 0.478244 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3490(3) 1.1511(5) 0.3750(3) 0.0258(10) Uani 1 1 d . . . . .
C10 C 0.2642(4) 1.1113(6) 0.3333(3) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.233586 1.148528 0.281525 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2253(3) 1.0167(6) 0.3685(3) 0.0282(10) Uani 1 1 d . . . . .
H11 H 0.168387 0.990141 0.339862 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4024(3) 0.9590(6) 0.5717(3) 0.0247(10) Uani 1 1 d . . . . .
C5 C 0.4227(3) 0.8565(6) 0.7004(3) 0.0264(10) Uani 1 1 d . . . . .
H5A H 0.476406 0.908843 0.716250 0.032 Uiso 1 1 calc R U . . .
H5B H 0.436165 0.760981 0.719466 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3626(4) 0.9218(6) 0.7394(3) 0.0291(11) Uani 1 1 d . . . . .
H4A H 0.394528 0.935187 0.797822 0.035 Uiso 1 1 calc R U . . .
H4B H 0.344828 1.013245 0.715146 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2827(3) 0.8365(6) 0.7294(3) 0.0284(11) Uani 1 1 d . . . . .
H3A H 0.300105 0.744154 0.752549 0.034 Uiso 1 1 calc R U . . .
H3B H 0.251106 0.880529 0.760448 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1473(4) 0.7365(6) 0.6354(4) 0.0312(12) Uani 1 1 d . . . . .
H2A H 0.111819 0.785254 0.660778 0.037 Uiso 1 1 calc R U . . .
H2B H 0.165006 0.647840 0.663548 0.037 Uiso 1 1 calc R U . . .
C1 C 0.0964(4) 0.7116(6) 0.5458(4) 0.0344(12) Uani 1 1 d . . . . .
H1A H 0.046628 0.653132 0.539826 0.041 Uiso 1 1 calc R U . . .
H1B H 0.076039 0.799778 0.518080 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1120(4) 0.6318(7) 0.4185(3) 0.0398(14) Uani 1 1 d . . . . .
H13A H 0.100918 0.725501 0.395791 0.048 Uiso 1 1 calc R U . . .
H13B H 0.056660 0.584955 0.405326 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1662(4) 0.5531(7) 0.3780(3) 0.0416(14) Uani 1 1 d . . . . .
H14A H 0.176188 0.458977 0.400213 0.050 Uiso 1 1 calc R U . . .
H14B H 0.133451 0.545830 0.319365 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2527(4) 0.6205(7) 0.3900(3) 0.0378(13) Uani 1 1 d . . . . .
H15A H 0.280492 0.571139 0.357311 0.045 Uiso 1 1 calc R U . . .
H15B H 0.243885 0.716737 0.371177 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3641(4) 0.5164(7) 0.4984(3) 0.0312(11) Uani 1 1 d . . . . .
C17 C 0.4122(3) 0.4727(5) 0.5819(3) 0.0240(9) Uani 1 1 d . . . . .
C18 C 0.4788(3) 0.3751(6) 0.5950(3) 0.0276(11) Uani 1 1 d . . . . .
H18 H 0.495023 0.347813 0.551198 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5198(3) 0.3198(6) 0.6706(4) 0.0276(10) Uani 1 1 d . . . . .
C20 C 0.4995(3) 0.3644(6) 0.7388(3) 0.0281(10) Uani 1 1 d . . . . .
H20 H 0.529728 0.329682 0.791299 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4336(3) 0.4612(6) 0.7263(3) 0.0261(10) Uani 1 1 d . . . . .
H21 H 0.419984 0.491388 0.771168 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3874(3) 0.5142(5) 0.6483(3) 0.0217(9) Uani 1 1 d . . . . .
O6 O 0.1492(6) 0.0929(6) 0.6076(3) 0.106(3) Uani 1 1 d . . . . .
O4 O 0.2511(5) 0.2397(11) 0.5381(8) 0.170(6) Uani 1 1 d . . . . .
O5 O 0.0863(4) 0.1641(6) 0.4434(3) 0.0610(15) Uani 1 1 d . . . . .
H6 H 0.446(4) 1.030(7) 0.606(4) 0.036(17) Uiso 1 1 d . . . . .
H16 H 0.374(5) 0.450(9) 0.454(5) 0.06(2) Uiso 1 1 d . . . . .
H1 H 0.167(4) 0.539(8) 0.523(4) 0.037(17) Uiso 1 1 d . . . . .
H2 H 0.207(4) 0.905(7) 0.627(3) 0.022(14) Uiso 1 1 d . . . . .


_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 O4 1.661(6) . ?
Re1 O5 1.689(5) . ?
Re1 O6 1.703(6) . ?
Re1 O3 1.723(4) . ?
Mn1 O1 1.873(3) . ?
Mn1 O2 1.878(3) . ?
Mn1 N3 2.016(4) . ?
Mn1 N4 2.028(4) . ?
Mn1 N1 2.087(4) . ?
Mn1 N2 2.101(4) . ?
Cl1 C9 1.750(5) . ?
Cl2 C19 1.746(5) . ?
O1 C12 1.315(6) . ?
O2 C22 1.324(6) . ?
N3 C6 1.293(6) . ?
N3 C5 1.482(6) . ?
N2 C3 1.476(7) . ?
N2 C2 1.487(7) . ?
N2 H2 0.85(6) . ?
N1 C13 1.476(7) . ?
N1 C1 1.484(7) . ?
N1 H1 1.01(8) . ?
N4 C16 1.284(7) . ?
N4 C15 1.472(7) . ?
C12 C11 1.401(7) . ?
C12 C7 1.415(7) . ?
C7 C8 1.405(7) . ?
C7 C6 1.439(7) . ?
C8 C9 1.370(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(8) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 1.02(7) . ?
C5 C4 1.524(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.510(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.500(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.521(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.516(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.444(7) . ?
C16 H16 1.06(8) . ?
C17 C18 1.399(7) . ?
C17 C22 1.413(6) . ?
C18 C19 1.351(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(7) . ?
C20 C21 1.387(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(7) . ?
C21 H21 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
O4 Re1 O5 109.2(4) . . ?
O4 Re1 O6 111.4(6) . . ?
O5 Re1 O6 108.2(4) . . ?
O4 Re1 O3 108.7(3) . . ?
O5 Re1 O3 110.6(2) . . ?
O6 Re1 O3 108.6(2) . . ?
O1 Mn1 O2 178.03(14) . . ?
O1 Mn1 N3 88.67(16) . . ?
O2 Mn1 N3 92.15(17) . . ?
O1 Mn1 N4 92.58(17) . . ?
O2 Mn1 N4 88.98(16) . . ?
N3 Mn1 N4 103.24(17) . . ?
O1 Mn1 N1 85.28(17) . . ?
O2 Mn1 N1 93.61(17) . . ?
N3 Mn1 N1 168.91(19) . . ?
N4 Mn1 N1 86.34(18) . . ?
O1 Mn1 N2 93.39(16) . . ?
O2 Mn1 N2 84.86(16) . . ?
N3 Mn1 N2 87.42(17) . . ?
N4 Mn1 N2 167.90(19) . . ?
N1 Mn1 N2 83.68(18) . . ?
C12 O1 Mn1 127.1(3) . . ?
C22 O2 Mn1 127.4(3) . . ?
C6 N3 C5 115.7(4) . . ?
C6 N3 Mn1 124.6(3) . . ?
C5 N3 Mn1 118.3(3) . . ?
C3 N2 C2 111.4(4) . . ?
C3 N2 Mn1 118.3(3) . . ?
C2 N2 Mn1 105.7(3) . . ?
C3 N2 H2 105(4) . . ?
C2 N2 H2 107(4) . . ?
Mn1 N2 H2 109(4) . . ?
C13 N1 C1 110.8(5) . . ?
C13 N1 Mn1 118.7(3) . . ?
C1 N1 Mn1 107.5(3) . . ?
C13 N1 H1 100(4) . . ?
C1 N1 H1 117(4) . . ?
Mn1 N1 H1 103(4) . . ?
C16 N4 C15 115.7(5) . . ?
C16 N4 Mn1 124.4(4) . . ?
C15 N4 Mn1 118.1(4) . . ?
O1 C12 C11 119.1(4) . . ?
O1 C12 C7 123.1(4) . . ?
C11 C12 C7 117.8(4) . . ?
C8 C7 C12 120.2(4) . . ?
C8 C7 C6 118.5(4) . . ?
C12 C7 C6 120.8(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 Cl1 119.4(4) . . ?
C10 C9 Cl1 119.4(4) . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N3 C6 C7 125.0(5) . . ?
N3 C6 H6 118(4) . . ?
C7 C6 H6 115(4) . . ?
N3 C5 C4 109.2(4) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C3 C4 C5 114.3(5) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C3 C4 113.1(4) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C2 C1 108.9(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C1 C2 108.0(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C13 C14 113.0(5) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 114.3(5) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N4 C15 C14 110.3(4) . . ?
N4 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 125.6(5) . . ?
N4 C16 H16 121(4) . . ?
C17 C16 H16 113(4) . . ?
C18 C17 C22 119.7(5) . . ?
C18 C17 C16 118.5(4) . . ?
C22 C17 C16 121.4(4) . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 Cl2 120.2(4) . . ?
C20 C19 Cl2 119.1(4) . . ?
C21 C20 C19 118.8(5) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
O2 C22 C21 119.2(4) . . ?
O2 C22 C17 122.5(4) . . ?
C21 C22 C17 118.3(4) . . ?

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
N3 Mn1 O1 C12 35.5(4) . . . . ?
N4 Mn1 O1 C12 -67.7(4) . . . . ?
N1 Mn1 O1 C12 -153.8(4) . . . . ?
N2 Mn1 O1 C12 122.8(4) . . . . ?
N3 Mn1 O2 C22 -68.9(4) . . . . ?
N4 Mn1 O2 C22 34.4(4) . . . . ?
N1 Mn1 O2 C22 120.6(4) . . . . ?
N2 Mn1 O2 C22 -156.1(4) . . . . ?
Mn1 O1 C12 C11 154.6(4) . . . . ?
Mn1 O1 C12 C7 -28.4(7) . . . . ?
O1 C12 C7 C8 -175.9(4) . . . . ?
C11 C12 C7 C8 1.1(7) . . . . ?
O1 C12 C7 C6 -4.6(7) . . . . ?
C11 C12 C7 C6 172.4(5) . . . . ?
C12 C7 C8 C9 -0.4(7) . . . . ?
C6 C7 C8 C9 -171.9(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C7 C8 C9 Cl1 177.4(4) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
Cl1 C9 C10 C11 -177.4(4) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
O1 C12 C11 C10 176.0(5) . . . . ?
C7 C12 C11 C10 -1.1(8) . . . . ?
C5 N3 C6 C7 -165.2(5) . . . . ?
Mn1 N3 C6 C7 0.6(7) . . . . ?
C8 C7 C6 N3 -170.5(5) . . . . ?
C12 C7 C6 N3 18.0(8) . . . . ?
C6 N3 C5 C4 98.9(5) . . . . ?
Mn1 N3 C5 C4 -67.8(5) . . . . ?
N3 C5 C4 C3 68.2(6) . . . . ?
C2 N2 C3 C4 179.6(4) . . . . ?
Mn1 N2 C3 C4 56.7(6) . . . . ?
C5 C4 C3 N2 -64.2(6) . . . . ?
C3 N2 C2 C1 -173.5(4) . . . . ?
Mn1 N2 C2 C1 -43.7(5) . . . . ?
C13 N1 C1 C2 -171.8(5) . . . . ?
Mn1 N1 C1 C2 -40.7(5) . . . . ?
N2 C2 C1 N1 57.7(6) . . . . ?
C1 N1 C13 C14 -176.8(5) . . . . ?
Mn1 N1 C13 C14 58.2(6) . . . . ?
N1 C13 C14 C15 -61.9(7) . . . . ?
C16 N4 C15 C14 97.8(6) . . . . ?
Mn1 N4 C15 C14 -68.1(6) . . . . ?
C13 C14 C15 N4 65.9(7) . . . . ?
C15 N4 C16 C17 -165.7(5) . . . . ?
Mn1 N4 C16 C17 -0.9(8) . . . . ?
N4 C16 C17 C18 -171.1(5) . . . . ?
N4 C16 C17 C22 16.0(9) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
C16 C17 C18 C19 -173.1(5) . . . . ?
C17 C18 C19 C20 -3.2(8) . . . . ?
C17 C18 C19 Cl2 175.3(4) . . . . ?
C18 C19 C20 C21 3.1(8) . . . . ?
Cl2 C19 C20 C21 -175.4(4) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
Mn1 O2 C22 C21 153.0(4) . . . . ?
Mn1 O2 C22 C17 -30.1(7) . . . . ?
C20 C21 C22 O2 173.7(5) . . . . ?
C20 C21 C22 C17 -3.4(7) . . . . ?
C18 C17 C22 O2 -173.7(5) . . . . ?
C16 C17 C22 O2 -0.9(8) . . . . ?
C18 C17 C22 C21 3.3(7) . . . . ?
C16 C17 C22 C21 176.1(5) . . . . ?

_refine_diff_density_max         5.929
_refine_diff_density_min         -4.550
_refine_diff_density_rms         0.212

####################################################################### 
# 
# 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_5Cl_90K
_database_code_depnum_ccdc_archive 'CCDC 2238255'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5Cl_90K             
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From Re1             4.09 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
# Added during the CSD deposition process: Thursday 26 January 2023 05:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cl2 Mn N4 O6 Re'
_chemical_formula_weight         754.51

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'
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0410(6)
_cell_length_b                   9.3416(3)
_cell_length_c                   17.2843(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.2840(10)
_cell_angle_gamma                90
_cell_volume                     2563.82(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7456
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.62

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    5.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82386
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7891
_reflns_number_gt                6639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+11.6983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7891
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.14389(2) 0.27359(2) 0.53255(2) 0.02356(4) Uani 1 1 d . . . . .
Mn1 Mn 0.27332(3) 0.75812(5) 0.55640(3) 0.01708(9) Uani 1 1 d . . . . .
Cl2 Cl 0.59127(5) 1.30784(10) 0.67899(6) 0.03038(19) Uani 1 1 d . . . . .
Cl1 Cl 0.40118(6) 0.21255(9) 0.33175(6) 0.02670(17) Uani 1 1 d . . . . .
O2 O 0.31454(15) 0.9055(3) 0.63437(14) 0.0205(5) Uani 1 1 d . . . . .
O1 O 0.22841(15) 0.6082(3) 0.48043(15) 0.0214(5) Uani 1 1 d . . . . .
O5 O 0.10317(19) 0.1179(3) 0.55746(17) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.37801(17) 0.6435(3) 0.60803(16) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.22775(19) 0.6723(3) 0.64091(18) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.15665(19) 0.8502(3) 0.50578(19) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.162926 0.949339 0.525599 0.028 Uiso 1 1 calc R U . . .
N4 N 0.30618(19) 0.8708(3) 0.47490(17) 0.0209(6) Uani 1 1 d . . . . .
C5 C 0.4208(2) 0.6474(4) 0.69908(19) 0.0215(6) Uani 1 1 d . . . . .
H5A H 0.432181 0.745771 0.717711 0.026 Uiso 1 1 calc R U . . .
H5B H 0.474002 0.596802 0.714959 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3645(2) 0.5770(4) 0.7397(2) 0.0247(7) Uani 1 1 d . . . . .
H4A H 0.348958 0.482295 0.716113 0.030 Uiso 1 1 calc R U . . .
H4B H 0.396584 0.565460 0.798521 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2848(2) 0.6602(4) 0.7293(2) 0.0249(7) Uani 1 1 d . . . . .
H3A H 0.255090 0.613023 0.760481 0.030 Uiso 1 1 calc R U . . .
H3B H 0.299994 0.755486 0.752114 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1515(2) 0.7565(4) 0.6337(2) 0.0265(7) Uani 1 1 d . . . . .
H2A H 0.167614 0.848377 0.660995 0.032 Uiso 1 1 calc R U . . .
H2B H 0.118264 0.705612 0.660020 0.032 Uiso 1 1 calc R U . . .
C1 C 0.1009(2) 0.7780(4) 0.5432(3) 0.0274(7) Uani 1 1 d . . . . .
H1A H 0.081924 0.686550 0.516390 0.033 Uiso 1 1 calc R U . . .
H1B H 0.051983 0.836874 0.536369 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1149(2) 0.8571(5) 0.4137(2) 0.0311(8) Uani 1 1 d . . . . .
H13A H 0.061104 0.905226 0.399836 0.037 Uiso 1 1 calc R U . . .
H13B H 0.104069 0.760475 0.391805 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1674(3) 0.9351(5) 0.3728(2) 0.0321(9) Uani 1 1 d . . . . .
H14A H 0.177677 1.031805 0.394595 0.039 Uiso 1 1 calc R U . . .
H14B H 0.135458 0.941564 0.313692 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2521(2) 0.8630(4) 0.3861(2) 0.0262(7) Uani 1 1 d . . . . .
H15A H 0.243130 0.763762 0.368666 0.031 Uiso 1 1 calc R U . . .
H15B H 0.279564 0.910923 0.352987 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3605(2) 0.9734(4) 0.4944(2) 0.0221(7) Uani 1 1 d . . . . .
H9 H 0.370135 1.020033 0.451136 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4074(2) 1.0217(4) 0.5775(2) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.4735(2) 1.1194(4) 0.5901(2) 0.0228(7) Uani 1 1 d . . . . .
H18 H 0.490107 1.144204 0.546170 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5135(2) 1.1780(4) 0.6669(2) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.4921(2) 1.1393(4) 0.7348(2) 0.0252(7) Uani 1 1 d . . . . .
H20 H 0.521338 1.177237 0.787112 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4268(2) 1.0440(4) 0.7231(2) 0.0235(7) Uani 1 1 d . . . . .
H21 H 0.412779 1.017056 0.768235 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3810(2) 0.9865(3) 0.6440(2) 0.0195(6) Uani 1 1 d . . . . .
C6 C 0.4024(2) 0.5429(4) 0.5706(2) 0.0185(6) Uani 1 1 d . . . . .
H6 H 0.453295 0.497982 0.599907 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3568(2) 0.4945(4) 0.48672(19) 0.0178(6) Uani 1 1 d . . . . .
C8 C 0.3970(2) 0.3982(4) 0.4503(2) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.453825 0.377092 0.476910 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3519(2) 0.3358(4) 0.3756(2) 0.0213(6) Uani 1 1 d . . . . .
C10 C 0.2669(2) 0.3656(4) 0.3352(2) 0.0237(7) Uani 1 1 d . . . . .
H10 H 0.237169 0.322470 0.284494 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2263(2) 0.4588(4) 0.3701(2) 0.0228(7) Uani 1 1 d . . . . .
H11 H 0.169438 0.478156 0.342504 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2699(2) 0.5250(4) 0.4470(2) 0.0194(6) Uani 1 1 d . . . . .
O3 O 0.1569(3) 0.3971(4) 0.6099(2) 0.0627(13) Uani 1 1 d . . . . .
O6 O 0.0762(2) 0.3398(4) 0.44044(18) 0.0388(7) Uani 1 1 d . . . . .
O4 O 0.2362(2) 0.2324(5) 0.5220(3) 0.0699(14) Uani 1 1 d . . . . .
H2 H 0.211(3) 0.583(5) 0.622(3) 0.025(11) Uiso 1 1 d . . . . .


_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 O4 1.693(4) . ?
Re1 O6 1.707(3) . ?
Re1 O3 1.719(3) . ?
Re1 O5 1.732(3) . ?
Mn1 O2 1.876(2) . ?
Mn1 O1 1.882(2) . ?
Mn1 N3 1.992(3) . ?
Mn1 N4 1.994(3) . ?
Mn1 N1 2.048(3) . ?
Mn1 N2 2.050(3) . ?
Cl2 C19 1.753(4) . ?
Cl1 C9 1.751(3) . ?
O2 C22 1.321(4) . ?
O1 C12 1.317(4) . ?
N3 C6 1.293(4) . ?
N3 C5 1.475(4) . ?
N2 C2 1.485(5) . ?
N2 C3 1.487(4) . ?
N2 H2 0.90(5) . ?
N1 C13 1.490(5) . ?
N1 C1 1.490(5) . ?
N1 H1 0.9800 . ?
N4 C16 1.289(5) . ?
N4 C15 1.477(4) . ?
C5 C4 1.527(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.518(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.500(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.513(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.534(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.441(5) . ?
C16 H9 0.9300 . ?
C17 C18 1.404(5) . ?
C17 C22 1.417(5) . ?
C18 C19 1.367(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(5) . ?
C21 H21 0.9300 . ?
C6 C7 1.446(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(5) . ?
C7 C12 1.417(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(5) . ?
C11 H11 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
O4 Re1 O6 108.8(2) . . ?
O4 Re1 O3 112.0(3) . . ?
O6 Re1 O3 109.57(19) . . ?
O4 Re1 O5 107.92(17) . . ?
O6 Re1 O5 109.86(14) . . ?
O3 Re1 O5 108.68(15) . . ?
O2 Mn1 O1 177.41(11) . . ?
O2 Mn1 N3 91.81(11) . . ?
O1 Mn1 N3 89.09(11) . . ?
O2 Mn1 N4 89.55(11) . . ?
O1 Mn1 N4 92.70(12) . . ?
N3 Mn1 N4 99.47(12) . . ?
O2 Mn1 N1 92.92(12) . . ?
O1 Mn1 N1 85.90(11) . . ?
N3 Mn1 N1 171.69(12) . . ?
N4 Mn1 N1 87.40(12) . . ?
O2 Mn1 N2 85.13(11) . . ?
O1 Mn1 N2 92.46(12) . . ?
N3 Mn1 N2 88.85(12) . . ?
N4 Mn1 N2 170.27(12) . . ?
N1 Mn1 N2 84.75(12) . . ?
C22 O2 Mn1 126.2(2) . . ?
C12 O1 Mn1 126.7(2) . . ?
C6 N3 C5 115.3(3) . . ?
C6 N3 Mn1 124.4(2) . . ?
C5 N3 Mn1 118.7(2) . . ?
C2 N2 C3 110.7(3) . . ?
C2 N2 Mn1 106.2(2) . . ?
C3 N2 Mn1 119.0(2) . . ?
C2 N2 H2 108(3) . . ?
C3 N2 H2 107(3) . . ?
Mn1 N2 H2 105(3) . . ?
C13 N1 C1 110.5(3) . . ?
C13 N1 Mn1 119.2(2) . . ?
C1 N1 Mn1 107.3(2) . . ?
C13 N1 H1 106.4 . . ?
C1 N1 H1 106.4 . . ?
Mn1 N1 H1 106.4 . . ?
C16 N4 C15 115.2(3) . . ?
C16 N4 Mn1 124.5(2) . . ?
C15 N4 Mn1 118.6(2) . . ?
N3 C5 C4 109.3(3) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C3 C4 112.6(3) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C2 C1 108.2(3) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C1 C2 107.3(3) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C13 C14 112.7(3) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 113.8(3) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N4 C15 C14 109.4(3) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 125.4(3) . . ?
N4 C16 H9 117.3 . . ?
C17 C16 H9 117.3 . . ?
C18 C17 C22 119.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C22 C17 C16 120.8(3) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 Cl2 118.8(3) . . ?
C20 C19 Cl2 119.7(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O2 C22 C21 119.2(3) . . ?
O2 C22 C17 122.8(3) . . ?
C21 C22 C17 118.1(3) . . ?
N3 C6 C7 125.1(3) . . ?
N3 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 C6 118.4(3) . . ?
C12 C7 C6 120.6(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 Cl1 119.7(3) . . ?
C10 C9 Cl1 119.4(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O1 C12 C11 119.3(3) . . ?
O1 C12 C7 122.7(3) . . ?
C11 C12 C7 118.0(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
N3 Mn1 O2 C22 63.9(3) . . . . ?
N4 Mn1 O2 C22 -35.6(3) . . . . ?
N1 Mn1 O2 C22 -122.9(3) . . . . ?
N2 Mn1 O2 C22 152.6(3) . . . . ?
N3 Mn1 O1 C12 -36.1(3) . . . . ?
N4 Mn1 O1 C12 63.3(3) . . . . ?
N1 Mn1 O1 C12 150.5(3) . . . . ?
N2 Mn1 O1 C12 -124.9(3) . . . . ?
C6 N3 C5 C4 -99.8(4) . . . . ?
Mn1 N3 C5 C4 66.4(3) . . . . ?
N3 C5 C4 C3 -67.9(4) . . . . ?
C2 N2 C3 C4 -179.0(3) . . . . ?
Mn1 N2 C3 C4 -55.6(4) . . . . ?
C5 C4 C3 N2 63.5(4) . . . . ?
C3 N2 C2 C1 174.2(3) . . . . ?
Mn1 N2 C2 C1 43.7(3) . . . . ?
C13 N1 C1 C2 172.1(3) . . . . ?
Mn1 N1 C1 C2 40.7(3) . . . . ?
N2 C2 C1 N1 -57.1(4) . . . . ?
C1 N1 C13 C14 177.6(3) . . . . ?
Mn1 N1 C13 C14 -57.5(4) . . . . ?
N1 C13 C14 C15 62.3(4) . . . . ?
C16 N4 C15 C14 -98.0(4) . . . . ?
Mn1 N4 C15 C14 67.8(4) . . . . ?
C13 C14 C15 N4 -66.5(4) . . . . ?
C15 N4 C16 C17 166.2(3) . . . . ?
Mn1 N4 C16 C17 1.3(5) . . . . ?
N4 C16 C17 C18 170.3(3) . . . . ?
N4 C16 C17 C22 -17.8(5) . . . . ?
C22 C17 C18 C19 1.4(5) . . . . ?
C16 C17 C18 C19 173.4(3) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C17 C18 C19 Cl2 -176.1(3) . . . . ?
C18 C19 C20 C21 -2.6(5) . . . . ?
Cl2 C19 C20 C21 175.7(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
Mn1 O2 C22 C21 -151.4(3) . . . . ?
Mn1 O2 C22 C17 30.3(5) . . . . ?
C20 C21 C22 O2 -174.2(3) . . . . ?
C20 C21 C22 C17 4.3(5) . . . . ?
C18 C17 C22 O2 173.8(3) . . . . ?
C16 C17 C22 O2 2.0(5) . . . . ?
C18 C17 C22 C21 -4.6(5) . . . . ?
C16 C17 C22 C21 -176.4(3) . . . . ?
C5 N3 C6 C7 163.4(3) . . . . ?
Mn1 N3 C6 C7 -2.0(5) . . . . ?
N3 C6 C7 C8 171.1(3) . . . . ?
N3 C6 C7 C12 -18.7(5) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
C6 C7 C8 C9 171.4(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 Cl1 -178.3(2) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
Cl1 C9 C10 C11 177.9(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
Mn1 O1 C12 C11 -155.1(3) . . . . ?
Mn1 O1 C12 C7 27.2(5) . . . . ?
C10 C11 C12 O1 -176.8(3) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 O1 176.3(3) . . . . ?
C6 C7 C12 O1 6.3(5) . . . . ?
C8 C7 C12 C11 -1.3(5) . . . . ?
C6 C7 C12 C11 -171.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B O3 0.97 2.59 3.407(5) 142.1 2_556 yes
C20 H20 O6 0.93 2.47 3.321(5) 151.4 4_676 yes

_refine_diff_density_max         4.598
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_5NO2_120K
_database_code_depnum_ccdc_archive 'CCDC 2238260'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5NO2_120K           
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Re1             5.64 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT972_5NO2_120K           
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Re1            -3.30 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT972_5NO2_120K_2         
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Re1            -3.30 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
_vrf_PLAT972_5NO2_120K_3         
;
PROBLEM: Check Calcd Resid. Dens.  0.62Ang From Re1            -2.97 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
# Added during the CSD deposition process: Thursday 26 January 2023 05:25 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Mn N6 O10 Re'
_chemical_formula_weight         775.63

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'
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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4389(4)
_cell_length_b                   9.5636(2)
_cell_length_c                   19.3303(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.3860(10)
_cell_angle_gamma                90
_cell_volume                     2664.62(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4862
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      29.23

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    5.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46434
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8023
_reflns_number_gt                6454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+15.5129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8023
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.89255(2) 0.19340(2) 0.40515(2) 0.03124(6) Uani 1 1 d . . . . .
Mn1 Mn 0.79678(4) 0.71653(7) 0.33603(4) 0.02237(13) Uani 1 1 d . . . . .
O3 O 0.5292(3) 0.1551(5) 0.1541(2) 0.0517(11) Uani 1 1 d . . . . .
O1 O 0.8265(2) 0.5732(3) 0.27364(17) 0.0260(6) Uani 1 1 d . . . . .
O5 O 0.4289(4) 1.2422(6) 0.4432(3) 0.0759(17) Uani 1 1 d . . . . .
O2 O 0.7678(2) 0.8604(3) 0.39730(17) 0.0289(7) Uani 1 1 d . . . . .
O8 O 0.9477(3) 0.3536(4) 0.4085(2) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.9260(3) 0.8049(4) 0.3132(2) 0.0284(8) Uani 1 1 d . . . . .
N2 N 0.8736(3) 0.6298(4) 0.4198(2) 0.0283(8) Uani 1 1 d . . . . .
N3 N 0.6906(3) 0.5926(5) 0.3663(2) 0.0336(9) Uani 1 1 d . . . . .
O4 O 0.6163(3) 0.1660(5) 0.0681(2) 0.0494(10) Uani 1 1 d . . . . .
N4 N 0.7385(3) 0.8319(4) 0.2576(2) 0.0257(8) Uani 1 1 d . . . . .
C1 C 0.9970(3) 0.7217(5) 0.3530(3) 0.0337(11) Uani 1 1 d . . . . .
H1A H 1.056207 0.769952 0.354565 0.040 Uiso 1 1 calc R U . . .
H1B H 1.004571 0.631509 0.331050 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9657(3) 0.7020(5) 0.4254(3) 0.0330(10) Uani 1 1 d . . . . .
H2A H 1.010476 0.645887 0.452558 0.040 Uiso 1 1 calc R U . . .
H2B H 0.960157 0.791889 0.447999 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8322(4) 0.6273(6) 0.4878(3) 0.0354(11) Uani 1 1 d . . . . .
H3A H 0.819698 0.722521 0.501859 0.042 Uiso 1 1 calc R U . . .
H3B H 0.876502 0.587358 0.521947 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7431(4) 0.5440(6) 0.4870(3) 0.0380(11) Uani 1 1 d . . . . .
H4A H 0.722277 0.540221 0.533787 0.046 Uiso 1 1 calc R U . . .
H4B H 0.755951 0.448915 0.472916 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6643(4) 0.6029(6) 0.4388(3) 0.0398(12) Uani 1 1 d . . . . .
H5A H 0.607795 0.550414 0.444501 0.048 Uiso 1 1 calc R U . . .
H5B H 0.653004 0.699812 0.450388 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6544(3) 0.4923(6) 0.3302(3) 0.0338(11) Uani 1 1 d . . . . .
C7 C 0.6820(3) 0.4498(5) 0.2630(2) 0.0274(9) Uani 1 1 d . . . . .
C8 C 0.7681(3) 0.4921(4) 0.2381(2) 0.0243(8) Uani 1 1 d . . . . .
C9 C 0.7921(3) 0.4428(5) 0.1731(3) 0.0302(10) Uani 1 1 d . . . . .
H9 H 0.847132 0.472697 0.155305 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7357(3) 0.3510(5) 0.1351(3) 0.0307(10) Uani 1 1 d . . . . .
H10 H 0.752037 0.319746 0.091905 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6538(3) 0.3061(5) 0.1627(3) 0.0294(9) Uani 1 1 d . . . . .
N5 N 0.5955(3) 0.2024(4) 0.1256(2) 0.0343(9) Uani 1 1 d . . . . .
C13 C 0.6271(3) 0.3547(5) 0.2258(3) 0.0304(10) Uani 1 1 d . . . . .
H13 H 0.572126 0.323383 0.243163 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9479(3) 0.8182(5) 0.2398(3) 0.0338(10) Uani 1 1 d . . . . .
H14A H 0.953833 0.725427 0.220286 0.041 Uiso 1 1 calc R U . . .
H14B H 1.007234 0.864925 0.237506 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8752(4) 0.8989(6) 0.1963(3) 0.0362(11) Uani 1 1 d . . . . .
H15A H 0.896963 0.911211 0.150157 0.043 Uiso 1 1 calc R U . . .
H15B H 0.868650 0.991059 0.216400 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7807(3) 0.8293(5) 0.1903(2) 0.0311(10) Uani 1 1 d . . . . .
H16A H 0.740876 0.877939 0.156002 0.037 Uiso 1 1 calc R U . . .
H16B H 0.787205 0.733275 0.175081 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6769(3) 0.9251(5) 0.2655(3) 0.0289(9) Uani 1 1 d . . . . .
C18 C 0.6428(3) 0.9672(5) 0.3308(2) 0.0255(9) Uani 1 1 d . . . . .
C23 C 0.6925(3) 0.9377(5) 0.3939(2) 0.0267(9) Uani 1 1 d . . . . .
C22 C 0.6620(4) 0.9958(6) 0.4557(3) 0.0376(11) Uani 1 1 d . . . . .
H22 H 0.693890 0.976241 0.497755 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5855(4) 1.0810(6) 0.4540(3) 0.0404(12) Uani 1 1 d . . . . .
H21 H 0.565281 1.118536 0.494838 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5386(3) 1.1110(5) 0.3912(3) 0.0344(11) Uani 1 1 d . . . . .
N6 N 0.4607(3) 1.2060(5) 0.3885(3) 0.0475(13) Uani 1 1 d . . . . .
O6 O 0.4312(4) 1.2497(7) 0.3326(3) 0.0736(16) Uani 1 1 d . . . . .
C19 C 0.5664(3) 1.0567(5) 0.3297(3) 0.0302(10) Uani 1 1 d . . . . .
H19 H 0.534612 1.079454 0.287928 0.036 Uiso 1 1 calc R U . . .
O10 O 0.8582(3) 0.1517(5) 0.4859(2) 0.0574(12) Uani 1 1 d . . . . .
O7 O 0.8004(5) 0.2027(7) 0.3485(4) 0.113(3) Uani 1 1 d . . . . .
O9 O 0.9700(4) 0.0682(4) 0.3791(3) 0.0648(14) Uani 1 1 d . . . . .
H2 H 0.874(4) 0.539(7) 0.405(3) 0.040(16) Uiso 1 1 d . . . . .
H17 H 0.657(4) 0.975(6) 0.229(3) 0.027(14) Uiso 1 1 d . . . . .
H1 H 0.926(3) 0.896(6) 0.336(3) 0.023(13) Uiso 1 1 d . . . . .
H6 H 0.609(4) 0.437(6) 0.349(3) 0.031(14) Uiso 1 1 d . . . . .


_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 O7 1.674(5) . ?
Re1 O10 1.712(4) . ?
Re1 O8 1.726(4) . ?
Re1 O9 1.733(4) . ?
Mn1 O2 1.878(3) . ?
Mn1 O1 1.892(3) . ?
Mn1 N4 2.018(4) . ?
Mn1 N3 2.050(4) . ?
Mn1 N2 2.081(4) . ?
Mn1 N1 2.119(4) . ?
O3 N5 1.219(6) . ?
O1 C8 1.310(5) . ?
O5 N6 1.226(7) . ?
O2 C23 1.314(5) . ?
N1 C14 1.476(6) . ?
N1 C1 1.478(6) . ?
N2 C3 1.476(6) . ?
N2 C2 1.496(6) . ?
N3 C6 1.280(6) . ?
N3 C5 1.476(6) . ?
O4 N5 1.220(6) . ?
N4 C17 1.276(6) . ?
N4 C16 1.470(6) . ?
C1 C2 1.508(7) . ?
C3 C4 1.512(8) . ?
C4 C5 1.535(8) . ?
C6 C7 1.440(7) . ?
C7 C13 1.381(7) . ?
C7 C8 1.418(6) . ?
C8 C9 1.404(6) . ?
C9 C10 1.379(7) . ?
C10 C11 1.394(7) . ?
C11 C13 1.380(7) . ?
C11 N5 1.461(6) . ?
C14 C15 1.517(8) . ?
C15 C16 1.517(7) . ?
C17 C18 1.439(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.406(7) . ?
C23 C22 1.412(6) . ?
C22 C21 1.371(7) . ?
C21 C20 1.385(8) . ?
C20 C19 1.380(7) . ?
C20 N6 1.444(6) . ?
N6 O6 1.212(7) . ?

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
O7 Re1 O10 110.3(3) . . ?
O7 Re1 O8 108.9(2) . . ?
O10 Re1 O8 109.3(2) . . ?
O7 Re1 O9 110.4(4) . . ?
O10 Re1 O9 109.3(3) . . ?
O8 Re1 O9 108.69(19) . . ?
O2 Mn1 O1 179.34(16) . . ?
O2 Mn1 N4 88.57(15) . . ?
O1 Mn1 N4 91.00(15) . . ?
O2 Mn1 N3 92.60(16) . . ?
O1 Mn1 N3 87.99(15) . . ?
N4 Mn1 N3 104.20(17) . . ?
O2 Mn1 N2 85.95(15) . . ?
O1 Mn1 N2 94.39(15) . . ?
N4 Mn1 N2 169.13(16) . . ?
N3 Mn1 N2 85.45(17) . . ?
O2 Mn1 N1 94.08(15) . . ?
O1 Mn1 N1 85.40(14) . . ?
N4 Mn1 N1 87.60(16) . . ?
N3 Mn1 N1 166.58(17) . . ?
N2 Mn1 N1 83.43(16) . . ?
C8 O1 Mn1 126.8(3) . . ?
C23 O2 Mn1 126.5(3) . . ?
C14 N1 C1 111.5(4) . . ?
C14 N1 Mn1 118.4(3) . . ?
C1 N1 Mn1 105.6(3) . . ?
C3 N2 C2 110.4(4) . . ?
C3 N2 Mn1 118.3(3) . . ?
C2 N2 Mn1 107.6(3) . . ?
C6 N3 C5 116.6(5) . . ?
C6 N3 Mn1 124.5(3) . . ?
C5 N3 Mn1 118.1(3) . . ?
C17 N4 C16 116.5(4) . . ?
C17 N4 Mn1 123.7(3) . . ?
C16 N4 Mn1 118.7(3) . . ?
N1 C1 C2 108.3(4) . . ?
N2 C2 C1 107.8(4) . . ?
N2 C3 C4 112.9(4) . . ?
C3 C4 C5 114.3(5) . . ?
N3 C5 C4 109.2(4) . . ?
N3 C6 C7 125.2(5) . . ?
C13 C7 C8 119.9(4) . . ?
C13 C7 C6 118.4(4) . . ?
C8 C7 C6 121.4(4) . . ?
O1 C8 C9 118.9(4) . . ?
O1 C8 C7 122.7(4) . . ?
C9 C8 C7 118.4(4) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C10 C11 118.6(4) . . ?
C13 C11 C10 121.4(4) . . ?
C13 C11 N5 118.7(4) . . ?
C10 C11 N5 119.9(4) . . ?
O3 N5 O4 123.2(5) . . ?
O3 N5 C11 118.4(4) . . ?
O4 N5 C11 118.4(5) . . ?
C11 C13 C7 120.1(5) . . ?
N1 C14 C15 113.4(4) . . ?
C14 C15 C16 114.1(4) . . ?
N4 C16 C15 110.0(4) . . ?
N4 C17 C18 125.3(4) . . ?
C19 C18 C23 119.9(4) . . ?
C19 C18 C17 117.9(4) . . ?
C23 C18 C17 121.4(4) . . ?
O2 C23 C18 122.4(4) . . ?
O2 C23 C22 118.5(5) . . ?
C18 C23 C22 119.1(4) . . ?
C21 C22 C23 120.3(5) . . ?
C22 C21 C20 119.7(5) . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 N6 118.1(5) . . ?
C21 C20 N6 120.2(5) . . ?
O6 N6 O5 122.8(5) . . ?
O6 N6 C20 118.8(5) . . ?
O5 N6 C20 118.4(6) . . ?
C20 C19 C18 119.2(5) . . ?

_refine_diff_density_max         5.627
_refine_diff_density_min         -3.596
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_diBr_296K
_database_code_depnum_ccdc_archive 'CCDC 2238262'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Br4 Mn N4 O6 Re'
_chemical_formula_weight         1001.23

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3354(4)
_cell_length_b                   19.4830(8)
_cell_length_c                   13.7919(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.997(2)
_cell_angle_gamma                90
_cell_volume                     3016.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3762
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.62

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    9.768
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67838
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9155
_reflns_number_gt                5585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+5.4092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9155
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.26115(2) 0.34066(2) 0.47738(2) 0.05165(7) Uani 1 1 d . . . . .
Br3 Br 0.65009(4) 0.46823(3) 0.02337(3) 0.04907(13) Uani 1 1 d . . . . .
Br2 Br 0.54197(7) 0.15017(2) 0.51971(4) 0.0733(2) Uani 1 1 d . . . . .
Br1 Br 0.65789(6) 0.34292(3) 0.82204(3) 0.05914(15) Uani 1 1 d . . . . .
Br4 Br 1.11956(5) 0.53114(3) 0.18464(5) 0.05888(15) Uani 1 1 d . . . . .
Mn1 Mn 0.62786(5) 0.31457(3) 0.28712(4) 0.02795(13) Uani 1 1 d . . . . .
O2 O 0.6796(2) 0.35826(14) 0.17889(19) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.5758(3) 0.27082(13) 0.39392(19) 0.0333(6) Uani 1 1 d . . . . .
N4 N 0.8000(3) 0.28627(18) 0.3308(2) 0.0382(8) Uani 1 1 d . . . . .
N2 N 0.4504(3) 0.3290(2) 0.2180(3) 0.0411(9) Uani 1 1 d . . . . .
N3 N 0.6102(3) 0.40610(16) 0.3573(2) 0.0354(8) Uani 1 1 d . . . . .
C21 C 0.7838(4) 0.4489(2) 0.1172(3) 0.0330(9) Uani 1 1 d . . . . .
C20 C 0.8832(4) 0.4896(2) 0.1185(3) 0.0361(10) Uani 1 1 d . . . . .
H20 H 0.883901 0.525722 0.074548 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9823(4) 0.4758(2) 0.1864(3) 0.0380(10) Uani 1 1 d . . . . .
C18 C 0.9828(4) 0.4228(2) 0.2506(3) 0.0378(10) Uani 1 1 d . . . . .
H18 H 1.050810 0.413606 0.294671 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8806(4) 0.3817(2) 0.2503(3) 0.0329(9) Uani 1 1 d . . . . .
C22 C 0.7773(4) 0.39476(19) 0.1832(3) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.6074(4) 0.2182(2) 0.2118(3) 0.0436(10) Uani 1 1 d . . . . .
C13 C 0.6594(5) 0.1559(2) 0.2627(4) 0.0541(13) Uani 1 1 d . . . . .
H13A H 0.646891 0.117086 0.218437 0.065 Uiso 1 1 calc R U . . .
H13B H 0.618139 0.146458 0.318333 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7911(5) 0.1630(2) 0.2981(4) 0.0561(14) Uani 1 1 d . . . . .
H14A H 0.820676 0.119197 0.324840 0.067 Uiso 1 1 calc R U . . .
H14B H 0.831553 0.172802 0.242117 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8242(4) 0.2174(2) 0.3741(3) 0.0481(12) Uani 1 1 d . . . . .
H15A H 0.778508 0.211079 0.427886 0.058 Uiso 1 1 calc R U . . .
H15B H 0.908053 0.213510 0.399751 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8891(4) 0.3213(2) 0.3121(3) 0.0407(10) Uani 1 1 d . . . . .
C1 C 0.4791(5) 0.2097(3) 0.1792(4) 0.0550(14) Uani 1 1 d . . . . .
H1A H 0.439659 0.194614 0.233510 0.066 Uiso 1 1 calc R U . . .
H1B H 0.466463 0.175169 0.128070 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4287(4) 0.2768(3) 0.1411(3) 0.0503(12) Uani 1 1 d . . . . .
H2A H 0.465771 0.290699 0.084922 0.060 Uiso 1 1 calc R U . . .
H2B H 0.343775 0.272219 0.120409 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4171(4) 0.3992(3) 0.1791(4) 0.0508(13) Uani 1 1 d . . . . .
H3A H 0.462462 0.409314 0.126170 0.061 Uiso 1 1 calc R U . . .
H3B H 0.333432 0.399177 0.152090 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4383(5) 0.4552(2) 0.2540(4) 0.0536(13) Uani 1 1 d . . . . .
H4A H 0.392841 0.444876 0.306775 0.064 Uiso 1 1 calc R U . . .
H4B H 0.407539 0.497781 0.224021 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5676(5) 0.4665(2) 0.2979(3) 0.0458(12) Uani 1 1 d . . . . .
H5A H 0.616190 0.473106 0.245979 0.055 Uiso 1 1 calc R U . . .
H5B H 0.574082 0.507342 0.338548 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6175(4) 0.4126(2) 0.4507(3) 0.0395(10) Uani 1 1 d . . . . .
C7 C 0.6263(4) 0.35588(19) 0.5189(3) 0.0318(9) Uani 1 1 d . . . . .
C8 C 0.6449(4) 0.3712(2) 0.6184(3) 0.0404(10) Uani 1 1 d . . . . .
H8 H 0.662373 0.415968 0.638841 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6376(4) 0.3208(2) 0.6866(3) 0.0376(10) Uani 1 1 d . . . . .
C10 C 0.6098(4) 0.2542(2) 0.6581(3) 0.0368(10) Uani 1 1 d . . . . .
H10 H 0.604384 0.220054 0.704439 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5901(4) 0.23939(19) 0.5598(3) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.5983(3) 0.28849(19) 0.4864(3) 0.0281(8) Uani 1 1 d . . . . .
O4 O 0.3145(5) 0.2780(3) 0.5554(4) 0.1212(19) Uani 1 1 d . . . . .
O3 O 0.3329(5) 0.4146(3) 0.5111(4) 0.123(2) Uani 1 1 d . . . . .
O5 O 0.2791(5) 0.3228(3) 0.3602(3) 0.1128(19) Uani 1 1 d . . . . .
O6 O 0.1142(4) 0.3457(3) 0.4844(4) 0.1131(19) Uani 1 1 d . . . . .
H1 H 0.636(4) 0.227(2) 0.167(3) 0.039(14) Uiso 1 1 d . . . . .
H16 H 0.973(4) 0.307(2) 0.341(3) 0.040(12) Uiso 1 1 d . . . . .
H6 H 0.610(3) 0.458(2) 0.479(3) 0.034(11) Uiso 1 1 d . . . . .
H2 H 0.407(5) 0.320(3) 0.263(4) 0.079(19) Uiso 1 1 d . . . . .


_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 O4 1.683(5) . ?
Re1 O6 1.684(4) . ?
Re1 O3 1.688(5) . ?
Re1 O5 1.693(4) . ?
Br3 C21 1.889(4) . ?
Br2 C11 1.882(4) . ?
Br1 C9 1.900(4) . ?
Br4 C19 1.896(4) . ?
Mn1 O1 1.867(3) . ?
Mn1 O2 1.881(3) . ?
Mn1 N4 2.037(4) . ?
Mn1 N3 2.052(3) . ?
Mn1 N2 2.121(4) . ?
Mn1 N1 2.143(4) . ?
O2 C22 1.311(5) . ?
O1 C12 1.312(5) . ?
N4 C16 1.275(6) . ?
N4 C15 1.478(5) . ?
N2 C2 1.465(6) . ?
N2 C3 1.498(6) . ?
N2 H2 0.86(6) . ?
N3 C6 1.285(5) . ?
N3 C5 1.477(5) . ?
C21 C20 1.375(6) . ?
C21 C22 1.402(5) . ?
C20 C19 1.384(6) . ?
C20 H20 0.9300 . ?
C19 C18 1.360(6) . ?
C18 C17 1.408(6) . ?
C18 H18 0.9300 . ?
C17 C22 1.411(6) . ?
C17 C16 1.449(6) . ?
N1 C1 1.470(6) . ?
N1 C13 1.483(6) . ?
N1 H1 0.76(4) . ?
C13 C14 1.511(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.502(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 1.02(4) . ?
C1 C2 1.494(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.445(6) . ?
C6 H6 0.97(4) . ?
C7 C8 1.392(6) . ?
C7 C12 1.409(5) . ?
C8 C9 1.370(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(6) . ?
C10 C11 1.374(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(5) . ?

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
O4 Re1 O6 106.0(3) . . ?
O4 Re1 O3 109.1(3) . . ?
O6 Re1 O3 112.2(3) . . ?
O4 Re1 O5 112.4(3) . . ?
O6 Re1 O5 108.5(3) . . ?
O3 Re1 O5 108.8(3) . . ?
O1 Mn1 O2 179.58(13) . . ?
O1 Mn1 N4 92.18(13) . . ?
O2 Mn1 N4 88.05(13) . . ?
O1 Mn1 N3 87.83(12) . . ?
O2 Mn1 N3 92.45(13) . . ?
N4 Mn1 N3 104.36(15) . . ?
O1 Mn1 N2 91.78(14) . . ?
O2 Mn1 N2 87.93(13) . . ?
N4 Mn1 N2 168.09(15) . . ?
N3 Mn1 N2 87.00(15) . . ?
O1 Mn1 N1 87.58(13) . . ?
O2 Mn1 N1 92.09(13) . . ?
N4 Mn1 N1 86.63(15) . . ?
N3 Mn1 N1 168.24(16) . . ?
N2 Mn1 N1 82.32(16) . . ?
C22 O2 Mn1 124.4(2) . . ?
C12 O1 Mn1 127.4(2) . . ?
C16 N4 C15 117.4(4) . . ?
C16 N4 Mn1 123.2(3) . . ?
C15 N4 Mn1 118.8(3) . . ?
C2 N2 C3 111.5(4) . . ?
C2 N2 Mn1 106.6(3) . . ?
C3 N2 Mn1 117.3(3) . . ?
C2 N2 H2 109(4) . . ?
C3 N2 H2 107(4) . . ?
Mn1 N2 H2 105(4) . . ?
C6 N3 C5 116.7(4) . . ?
C6 N3 Mn1 124.1(3) . . ?
C5 N3 Mn1 118.5(3) . . ?
C20 C21 C22 122.8(4) . . ?
C20 C21 Br3 118.2(3) . . ?
C22 C21 Br3 119.0(3) . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 Br4 120.7(3) . . ?
C20 C19 Br4 118.1(3) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 C22 120.5(4) . . ?
C18 C17 C16 118.2(4) . . ?
C22 C17 C16 120.9(4) . . ?
O2 C22 C21 120.0(4) . . ?
O2 C22 C17 123.4(3) . . ?
C21 C22 C17 116.5(4) . . ?
C1 N1 C13 111.3(4) . . ?
C1 N1 Mn1 106.5(3) . . ?
C13 N1 Mn1 118.6(3) . . ?
C1 N1 H1 107(4) . . ?
C13 N1 H1 112(4) . . ?
Mn1 N1 H1 100(3) . . ?
N1 C13 C14 112.9(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 115.4(4) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 C14 110.2(4) . . ?
N4 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 124.4(4) . . ?
N4 C16 H16 120(2) . . ?
C17 C16 H16 116(2) . . ?
N1 C1 C2 108.8(4) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 109.7(4) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N2 114.2(4) . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
N2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 115.7(4) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 109.1(4) . . ?
N3 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N3 C6 C7 124.5(4) . . ?
N3 C6 H6 120(2) . . ?
C7 C6 H6 115(2) . . ?
C8 C7 C12 120.6(4) . . ?
C8 C7 C6 117.8(4) . . ?
C12 C7 C6 120.9(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 Br1 120.1(3) . . ?
C10 C9 Br1 119.0(3) . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 123.4(4) . . ?
C10 C11 Br2 119.0(3) . . ?
C12 C11 Br2 117.6(3) . . ?
O1 C12 C11 119.9(3) . . ?
O1 C12 C7 123.9(3) . . ?
C11 C12 C7 116.1(4) . . ?

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
N4 Mn1 O2 C22 -41.7(3) . . . . ?
N3 Mn1 O2 C22 62.6(3) . . . . ?
N2 Mn1 O2 C22 149.5(3) . . . . ?
N1 Mn1 O2 C22 -128.2(3) . . . . ?
N4 Mn1 O1 C12 68.7(3) . . . . ?
N3 Mn1 O1 C12 -35.6(3) . . . . ?
N2 Mn1 O1 C12 -122.6(3) . . . . ?
N1 Mn1 O1 C12 155.2(3) . . . . ?
C22 C21 C20 C19 1.4(6) . . . . ?
Br3 C21 C20 C19 -179.6(3) . . . . ?
C21 C20 C19 C18 0.5(6) . . . . ?
C21 C20 C19 Br4 178.5(3) . . . . ?
C20 C19 C18 C17 -1.5(6) . . . . ?
Br4 C19 C18 C17 -179.4(3) . . . . ?
C19 C18 C17 C22 0.5(6) . . . . ?
C19 C18 C17 C16 173.2(4) . . . . ?
Mn1 O2 C22 C21 -150.8(3) . . . . ?
Mn1 O2 C22 C17 30.9(5) . . . . ?
C20 C21 C22 O2 179.3(4) . . . . ?
Br3 C21 C22 O2 0.3(5) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
Br3 C21 C22 C17 178.7(3) . . . . ?
C18 C17 C22 O2 179.6(4) . . . . ?
C16 C17 C22 O2 7.1(6) . . . . ?
C18 C17 C22 C21 1.3(6) . . . . ?
C16 C17 C22 C21 -171.3(4) . . . . ?
C1 N1 C13 C14 -179.5(4) . . . . ?
Mn1 N1 C13 C14 -55.6(5) . . . . ?
N1 C13 C14 C15 63.6(5) . . . . ?
C16 N4 C15 C14 -104.3(5) . . . . ?
Mn1 N4 C15 C14 67.3(5) . . . . ?
C13 C14 C15 N4 -68.2(5) . . . . ?
C15 N4 C16 C17 165.2(4) . . . . ?
Mn1 N4 C16 C17 -6.0(6) . . . . ?
C18 C17 C16 N4 168.2(4) . . . . ?
C22 C17 C16 N4 -19.1(7) . . . . ?
C13 N1 C1 C2 172.2(4) . . . . ?
Mn1 N1 C1 C2 41.7(4) . . . . ?
C3 N2 C2 C1 171.9(4) . . . . ?
Mn1 N2 C2 C1 42.7(4) . . . . ?
N1 C1 C2 N2 -58.4(5) . . . . ?
C2 N2 C3 C4 -179.4(4) . . . . ?
Mn1 N2 C3 C4 -56.1(5) . . . . ?
N2 C3 C4 C5 63.4(5) . . . . ?
C6 N3 C5 C4 -103.0(5) . . . . ?
Mn1 N3 C5 C4 67.5(4) . . . . ?
C3 C4 C5 N3 -67.2(5) . . . . ?
C5 N3 C6 C7 162.9(4) . . . . ?
Mn1 N3 C6 C7 -7.1(7) . . . . ?
N3 C6 C7 C8 174.1(4) . . . . ?
N3 C6 C7 C12 -15.8(7) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
C6 C7 C8 C9 170.9(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C7 C8 C9 Br1 -177.9(3) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
Br1 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C9 C10 C11 Br2 -175.9(3) . . . . ?
Mn1 O1 C12 C11 -157.4(3) . . . . ?
Mn1 O1 C12 C7 25.3(5) . . . . ?
C10 C11 C12 O1 -178.5(4) . . . . ?
Br2 C11 C12 O1 -1.8(5) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
Br2 C11 C12 C7 175.6(3) . . . . ?
C8 C7 C12 O1 177.6(4) . . . . ?
C6 C7 C12 O1 7.8(6) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
C6 C7 C12 C11 -169.6(4) . . . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_5NO2_296K
_database_code_depnum_ccdc_archive 'CCDC 2238261'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Mn N6 O10 Re'
_chemical_formula_weight         775.63

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'
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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5871(8)
_cell_length_b                   9.6713(5)
_cell_length_c                   19.4954(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.346(3)
_cell_angle_gamma                90
_cell_volume                     2748.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4824
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.82

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    4.925
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101401
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8231
_reflns_number_gt                4422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+4.7434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8231
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.11572(2) 0.20878(2) 0.59644(2) 0.05938(9) Uani 1 1 d . . . . .
Mn1 Mn 0.20811(4) 0.73227(7) 0.66204(3) 0.04093(16) Uani 1 1 d . . . . .
O2 O 0.24498(19) 0.8731(3) 0.60283(14) 0.0474(7) Uani 1 1 d . . . . .
O5 O 0.5718(3) 1.2583(6) 0.6819(3) 0.1220(19) Uani 1 1 d . . . . .
O1 O 0.17642(18) 0.5912(3) 0.72331(15) 0.0477(7) Uani 1 1 d . . . . .
O4 O 0.4669(4) 0.1871(6) 0.8521(3) 0.1142(18) Uani 1 1 d . . . . .
N4 N 0.2517(2) 0.8578(4) 0.74266(17) 0.0449(9) Uani 1 1 d . . . . .
N1 N 0.0705(2) 0.8193(4) 0.6801(2) 0.0523(10) Uani 1 1 d . . . . .
H1 H 0.069910 0.913961 0.662229 0.063 Uiso 1 1 calc R U . . .
N2 N 0.1343(2) 0.6467(4) 0.57415(19) 0.0501(9) Uani 1 1 d . . . . .
H2 H 0.120231 0.550600 0.585625 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3146(2) 0.5978(4) 0.63119(18) 0.0473(9) Uani 1 1 d . . . . .
O8 O 0.0650(3) 0.3680(4) 0.5912(2) 0.0738(10) Uani 1 1 d . . . . .
C22 C 0.3187(3) 0.9504(4) 0.6105(2) 0.0432(10) Uani 1 1 d . . . . .
C17 C 0.3580(3) 0.9862(4) 0.6751(2) 0.0422(10) Uani 1 1 d . . . . .
C18 C 0.4338(3) 1.0724(5) 0.6792(3) 0.0498(11) Uani 1 1 d . . . . .
H18 H 0.459376 1.097329 0.721882 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4712(3) 1.1207(5) 0.6211(3) 0.0543(12) Uani 1 1 d . . . . .
N6 N 0.5506(3) 1.2101(5) 0.6269(3) 0.0822(15) Uani 1 1 d . . . . .
O6 O 0.5932(4) 1.2349(7) 0.5763(3) 0.142(2) Uani 1 1 d . . . . .
C20 C 0.4342(3) 1.0881(5) 0.5576(3) 0.0620(14) Uani 1 1 d . . . . .
H20 H 0.460559 1.122201 0.518359 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3580(3) 1.0047(5) 0.5518(2) 0.0566(12) Uani 1 1 d . . . . .
H21 H 0.332241 0.984097 0.508557 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3138(3) 0.9494(5) 0.7375(2) 0.0482(11) Uani 1 1 d . . . . .
C15 C 0.2028(3) 0.8527(6) 0.8072(2) 0.0584(13) Uani 1 1 d . . . . .
H15A H 0.236430 0.905738 0.842190 0.070 Uiso 1 1 calc R U . . .
H15B H 0.199226 0.757786 0.822881 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1067(4) 0.9114(6) 0.7967(3) 0.0686(15) Uani 1 1 d . . . . .
H14A H 0.080282 0.921876 0.841222 0.082 Uiso 1 1 calc R U . . .
H14B H 0.111326 1.002918 0.776724 0.082 Uiso 1 1 calc R U . . .
C13 C 0.0424(3) 0.8268(6) 0.7519(3) 0.0651(14) Uani 1 1 d . . . . .
H13A H 0.039280 0.733922 0.770378 0.078 Uiso 1 1 calc R U . . .
H13B H -0.018594 0.866702 0.752664 0.078 Uiso 1 1 calc R U . . .
C1 C 0.0066(3) 0.7384(5) 0.6360(3) 0.0666(15) Uani 1 1 d . . . . .
H1A H -0.051925 0.785760 0.631476 0.080 Uiso 1 1 calc R U . . .
H1B H -0.003463 0.648675 0.656624 0.080 Uiso 1 1 calc R U . . .
C2 C 0.0453(3) 0.7201(5) 0.5667(3) 0.0643(14) Uani 1 1 d . . . . .
H2A H 0.002997 0.667093 0.537453 0.077 Uiso 1 1 calc R U . . .
H2B H 0.054104 0.809624 0.545585 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1807(4) 0.6434(6) 0.5086(2) 0.0650(14) Uani 1 1 d . . . . .
H3A H 0.196925 0.736975 0.495951 0.078 Uiso 1 1 calc R U . . .
H3B H 0.138528 0.607656 0.473143 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2665(4) 0.5553(6) 0.5114(3) 0.0671(15) Uani 1 1 d . . . . .
H4A H 0.249700 0.462436 0.524985 0.081 Uiso 1 1 calc R U . . .
H4B H 0.289418 0.549579 0.465528 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3436(3) 0.6047(6) 0.5595(2) 0.0609(13) Uani 1 1 d . . . . .
H5A H 0.397338 0.547269 0.554228 0.073 Uiso 1 1 calc R U . . .
H5B H 0.359569 0.699151 0.548234 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3480(3) 0.5011(5) 0.6684(3) 0.0525(12) Uani 1 1 d . . . . .
C7 C 0.3175(3) 0.4651(5) 0.7360(2) 0.0449(11) Uani 1 1 d . . . . .
C12 C 0.2321(3) 0.5103(4) 0.7596(2) 0.0428(10) Uani 1 1 d . . . . .
C11 C 0.2053(3) 0.4654(5) 0.8244(2) 0.0527(12) Uani 1 1 d . . . . .
H11 H 0.150010 0.495974 0.841062 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2593(3) 0.3777(5) 0.8632(3) 0.0574(13) Uani 1 1 d . . . . .
H10 H 0.241036 0.348817 0.906017 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3420(3) 0.3318(5) 0.8379(3) 0.0536(12) Uani 1 1 d . . . . .
C8 C 0.3704(3) 0.3747(5) 0.7755(2) 0.0530(12) Uani 1 1 d . . . . .
H8 H 0.425747 0.342805 0.759534 0.064 Uiso 1 1 calc R U . . .
N5 N 0.3985(4) 0.2337(5) 0.8777(3) 0.0699(12) Uani 1 1 d . . . . .
O3 O 0.3743(4) 0.1985(5) 0.9341(3) 0.1056(16) Uani 1 1 d . . . . .
O9 O 0.2001(5) 0.2108(7) 0.6534(4) 0.200(4) Uani 1 1 d . . . . .
O10 O 0.0360(4) 0.0928(4) 0.6205(3) 0.138(2) Uani 1 1 d . . . . .
O7 O 0.1513(3) 0.1597(5) 0.5190(2) 0.1091(16) Uani 1 1 d . . . . .
H6 H 0.394(3) 0.444(5) 0.650(2) 0.050(12) Uiso 1 1 d . . . . .
H16 H 0.329(3) 1.004(4) 0.777(2) 0.043(12) Uiso 1 1 d . . . . .


_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 O9 1.623(6) . ?
Re1 O7 1.685(4) . ?
Re1 O10 1.695(4) . ?
Re1 O8 1.709(3) . ?
Mn1 O2 1.878(3) . ?
Mn1 O1 1.883(3) . ?
Mn1 N4 2.066(4) . ?
Mn1 N3 2.132(4) . ?
Mn1 N2 2.151(4) . ?
Mn1 N1 2.218(4) . ?
O2 C22 1.313(5) . ?
O5 N6 1.198(7) . ?
O1 C12 1.314(5) . ?
O4 N5 1.220(6) . ?
N4 C16 1.274(6) . ?
N4 C15 1.472(5) . ?
N1 C1 1.468(6) . ?
N1 C13 1.475(6) . ?
N1 H1 0.9800 . ?
N2 C3 1.471(6) . ?
N2 C2 1.481(6) . ?
N2 H2 0.9800 . ?
N3 C6 1.268(6) . ?
N3 C5 1.478(6) . ?
C22 C21 1.402(6) . ?
C22 C17 1.406(6) . ?
C17 C18 1.385(6) . ?
C17 C16 1.445(6) . ?
C18 C19 1.359(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(7) . ?
C19 N6 1.447(6) . ?
N6 O6 1.211(6) . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.96(4) . ?
C15 C14 1.518(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.499(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 C2 1.496(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.513(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.450(6) . ?
C6 H6 0.95(4) . ?
C7 C8 1.380(6) . ?
C7 C12 1.415(6) . ?
C12 C11 1.407(6) . ?
C11 C10 1.365(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.395(7) . ?
C10 H10 0.9300 . ?
C9 C8 1.366(6) . ?
C9 N5 1.458(6) . ?
C8 H8 0.9300 . ?
N5 O3 1.217(6) . ?

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
O9 Re1 O7 111.3(3) . . ?
O9 Re1 O10 109.1(4) . . ?
O7 Re1 O10 107.6(3) . . ?
O9 Re1 O8 110.1(2) . . ?
O7 Re1 O8 110.4(2) . . ?
O10 Re1 O8 108.2(2) . . ?
O2 Mn1 O1 177.44(13) . . ?
O2 Mn1 N4 87.39(14) . . ?
O1 Mn1 N4 91.08(14) . . ?
O2 Mn1 N3 92.22(14) . . ?
O1 Mn1 N3 86.43(13) . . ?
N4 Mn1 N3 111.61(14) . . ?
O2 Mn1 N2 86.33(13) . . ?
O1 Mn1 N2 95.67(14) . . ?
N4 Mn1 N2 163.82(15) . . ?
N3 Mn1 N2 83.54(14) . . ?
O2 Mn1 N1 96.11(13) . . ?
O1 Mn1 N1 85.79(13) . . ?
N4 Mn1 N1 84.72(14) . . ?
N3 Mn1 N1 162.03(15) . . ?
N2 Mn1 N1 81.15(15) . . ?
C22 O2 Mn1 126.7(3) . . ?
C12 O1 Mn1 127.6(3) . . ?
C16 N4 C15 117.5(4) . . ?
C16 N4 Mn1 123.1(3) . . ?
C15 N4 Mn1 119.1(3) . . ?
C1 N1 C13 112.8(4) . . ?
C1 N1 Mn1 105.2(3) . . ?
C13 N1 Mn1 117.3(3) . . ?
C1 N1 H1 107.0 . . ?
C13 N1 H1 107.0 . . ?
Mn1 N1 H1 107.0 . . ?
C3 N2 C2 111.0(4) . . ?
C3 N2 Mn1 117.9(3) . . ?
C2 N2 Mn1 107.6(3) . . ?
C3 N2 H2 106.6 . . ?
C2 N2 H2 106.6 . . ?
Mn1 N2 H2 106.6 . . ?
C6 N3 C5 117.2(4) . . ?
C6 N3 Mn1 123.7(3) . . ?
C5 N3 Mn1 118.6(3) . . ?
O2 C22 C21 118.8(4) . . ?
O2 C22 C17 122.9(4) . . ?
C21 C22 C17 118.3(4) . . ?
C18 C17 C22 119.6(4) . . ?
C18 C17 C16 118.9(4) . . ?
C22 C17 C16 121.0(4) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 N6 119.1(5) . . ?
C20 C19 N6 119.6(5) . . ?
O5 N6 O6 122.0(5) . . ?
O5 N6 C19 118.7(5) . . ?
O6 N6 C19 119.3(6) . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N4 C16 C17 125.5(4) . . ?
N4 C16 H16 118(2) . . ?
C17 C16 H16 117(2) . . ?
N4 C15 C14 110.4(4) . . ?
N4 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C13 C14 C15 115.3(4) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N1 C13 C14 112.8(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C1 C2 109.8(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 109.3(4) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 112.9(4) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 109.7(4) . . ?
N3 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C7 124.9(4) . . ?
N3 C6 H6 118(3) . . ?
C7 C6 H6 117(3) . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 C6 118.3(4) . . ?
C12 C7 C6 121.9(4) . . ?
O1 C12 C11 118.6(4) . . ?
O1 C12 C7 122.9(4) . . ?
C11 C12 C7 118.5(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 N5 119.1(5) . . ?
C10 C9 N5 119.9(5) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O3 N5 O4 122.6(5) . . ?
O3 N5 C9 118.9(5) . . ?
O4 N5 C9 118.5(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
N4 Mn1 O2 C22 39.5(3) . . . . ?
N3 Mn1 O2 C22 -72.1(3) . . . . ?
N2 Mn1 O2 C22 -155.5(3) . . . . ?
N1 Mn1 O2 C22 123.9(3) . . . . ?
N4 Mn1 O1 C12 -72.7(4) . . . . ?
N3 Mn1 O1 C12 38.8(4) . . . . ?
N2 Mn1 O1 C12 122.0(4) . . . . ?
N1 Mn1 O1 C12 -157.4(4) . . . . ?
Mn1 O2 C22 C21 152.3(3) . . . . ?
Mn1 O2 C22 C17 -30.5(6) . . . . ?
O2 C22 C17 C18 -177.6(4) . . . . ?
C21 C22 C17 C18 -0.4(6) . . . . ?
O2 C22 C17 C16 -5.7(6) . . . . ?
C21 C22 C17 C16 171.6(4) . . . . ?
C22 C17 C18 C19 -1.0(6) . . . . ?
C16 C17 C18 C19 -173.1(4) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C17 C18 C19 N6 -179.8(4) . . . . ?
C18 C19 N6 O5 -12.7(8) . . . . ?
C20 C19 N6 O5 166.3(6) . . . . ?
C18 C19 N6 O6 167.9(6) . . . . ?
C20 C19 N6 O6 -13.1(8) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
N6 C19 C20 C21 -179.1(5) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
O2 C22 C21 C20 178.9(4) . . . . ?
C17 C22 C21 C20 1.5(7) . . . . ?
C15 N4 C16 C17 -168.9(4) . . . . ?
Mn1 N4 C16 C17 4.6(6) . . . . ?
C18 C17 C16 N4 -170.2(4) . . . . ?
C22 C17 C16 N4 17.8(7) . . . . ?
C16 N4 C15 C14 105.7(5) . . . . ?
Mn1 N4 C15 C14 -68.0(5) . . . . ?
N4 C15 C14 C13 68.1(6) . . . . ?
C1 N1 C13 C14 -179.0(4) . . . . ?
Mn1 N1 C13 C14 58.6(5) . . . . ?
C15 C14 C13 N1 -65.4(6) . . . . ?
C13 N1 C1 C2 -172.8(4) . . . . ?
Mn1 N1 C1 C2 -43.9(4) . . . . ?
C3 N2 C2 C1 -172.2(4) . . . . ?
Mn1 N2 C2 C1 -41.9(4) . . . . ?
N1 C1 C2 N2 59.8(5) . . . . ?
C2 N2 C3 C4 -173.3(4) . . . . ?
Mn1 N2 C3 C4 62.1(5) . . . . ?
N2 C3 C4 C5 -64.3(6) . . . . ?
C6 N3 C5 C4 105.6(5) . . . . ?
Mn1 N3 C5 C4 -66.7(5) . . . . ?
C3 C4 C5 N3 65.2(6) . . . . ?
C5 N3 C6 C7 -170.2(4) . . . . ?
Mn1 N3 C6 C7 1.7(7) . . . . ?
N3 C6 C7 C8 -168.6(5) . . . . ?
N3 C6 C7 C12 17.0(7) . . . . ?
Mn1 O1 C12 C11 147.4(3) . . . . ?
Mn1 O1 C12 C7 -33.3(6) . . . . ?
C8 C7 C12 O1 -176.8(4) . . . . ?
C6 C7 C12 O1 -2.5(7) . . . . ?
C8 C7 C12 C11 2.5(6) . . . . ?
C6 C7 C12 C11 176.8(4) . . . . ?
O1 C12 C11 C10 177.9(4) . . . . ?
C7 C12 C11 C10 -1.5(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C11 C10 C9 C8 0.9(7) . . . . ?
C11 C10 C9 N5 -177.6(4) . . . . ?
C10 C9 C8 C7 0.1(7) . . . . ?
N5 C9 C8 C7 178.6(4) . . . . ?
C12 C7 C8 C9 -1.8(7) . . . . ?
C6 C7 C8 C9 -176.4(4) . . . . ?
C8 C9 N5 O3 178.1(5) . . . . ?
C10 C9 N5 O3 -3.5(7) . . . . ?
C8 C9 N5 O4 -4.1(8) . . . . ?
C10 C9 N5 O4 174.4(5) . . . . ?

_refine_diff_density_max         1.620
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_5Cl_296K
_database_code_depnum_ccdc_archive 'CCDC 2238257'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_5Cl_296K            
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Re1            -2.73 eA-3
RESPONSE: The residual electron density does not have any chemical sense to consider, this arises due to the limitation of absorption correction procedure.
;
# Added during the CSD deposition process: Thursday 26 January 2023 05:22 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cl2 Mn N4 O6 Re'
_chemical_formula_weight         754.51

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'
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6231(5)
_cell_length_b                   9.7269(3)
_cell_length_c                   17.4936(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.7790(10)
_cell_angle_gamma                90
_cell_volume                     2644.58(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6248
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.26

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    5.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116792
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8116
_reflns_number_gt                5854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+6.4476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8116
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.84285(2) 0.21791(2) 0.45929(2) 0.05830(8) Uani 1 1 d . . . . .
Mn1 Mn 0.72290(4) 0.74088(6) 0.44235(4) 0.04052(14) Uani 1 1 d . . . . .
Cl1 Cl 0.59572(12) 1.27039(15) 0.66615(10) 0.0780(4) Uani 1 1 d . . . . .
Cl2 Cl 0.40091(9) 0.20555(15) 0.31229(11) 0.0787(4) Uani 1 1 d . . . . .
O1 O 0.76699(18) 0.8736(3) 0.52354(17) 0.0498(7) Uani 1 1 d . . . . .
O2 O 0.6767(2) 0.6077(3) 0.36102(17) 0.0474(7) Uani 1 1 d . . . . .
N2 N 0.7794(3) 0.8305(4) 0.3575(2) 0.0536(9) Uani 1 1 d . . . . .
N3 N 0.6206(2) 0.8757(4) 0.38727(19) 0.0446(8) Uani 1 1 d . . . . .
N1 N 0.8514(3) 0.6491(5) 0.4919(3) 0.0577(10) Uani 1 1 d . . . . .
N4 N 0.6957(3) 0.6044(4) 0.5241(2) 0.0533(9) Uani 1 1 d . . . . .
C3 C 0.7224(4) 0.8450(6) 0.2715(3) 0.0651(14) Uani 1 1 d . . . . .
H3A H 0.703349 0.754414 0.249158 0.078 Uiso 1 1 calc R U . . .
H3B H 0.754801 0.884837 0.240539 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6449(4) 0.9329(6) 0.2607(3) 0.0643(14) Uani 1 1 d . . . . .
H4A H 0.614819 0.947529 0.202672 0.077 Uiso 1 1 calc R U . . .
H4B H 0.664443 1.021974 0.285236 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5815(3) 0.8762(5) 0.2969(2) 0.0551(11) Uani 1 1 d . . . . .
H5A H 0.529866 0.932273 0.279774 0.066 Uiso 1 1 calc R U . . .
H5B H 0.565396 0.783309 0.277241 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5981(3) 0.9712(5) 0.4254(3) 0.0488(10) Uani 1 1 d . . . . .
C7 C 0.6404(3) 1.0040(4) 0.5109(2) 0.0411(8) Uani 1 1 d . . . . .
C8 C 0.6010(3) 1.0992(4) 0.5468(3) 0.0479(9) Uani 1 1 d . . . . .
H8 H 0.545591 1.130118 0.517897 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6439(3) 1.1461(4) 0.6236(3) 0.0512(11) Uani 1 1 d . . . . .
C10 C 0.7255(3) 1.1012(5) 0.6677(3) 0.0572(12) Uani 1 1 d . . . . .
H10 H 0.753887 1.134189 0.720373 0.069 Uiso 1 1 calc R U . . .
C11 C 0.7650(3) 1.0079(5) 0.6342(3) 0.0541(11) Uani 1 1 d . . . . .
H11 H 0.820055 0.977396 0.664809 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7242(3) 0.9572(4) 0.5547(2) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.8570(4) 0.7479(6) 0.3667(4) 0.0704(15) Uani 1 1 d . . . . .
H2A H 0.892929 0.796116 0.342179 0.085 Uiso 1 1 calc R U . . .
H2B H 0.840344 0.660506 0.338779 0.085 Uiso 1 1 calc R U . . .
C1 C 0.9065(3) 0.7237(6) 0.4558(4) 0.0726(16) Uani 1 1 d . . . . .
H1A H 0.957750 0.670143 0.462251 0.087 Uiso 1 1 calc R U . . .
H1B H 0.924184 0.810891 0.483563 0.087 Uiso 1 1 calc R U . . .
C13 C 0.8922(4) 0.6383(7) 0.5813(3) 0.0774(17) Uani 1 1 d . . . . .
H13A H 0.899029 0.729850 0.604818 0.093 Uiso 1 1 calc R U . . .
H13B H 0.949074 0.598696 0.594635 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8412(4) 0.5519(7) 0.6193(3) 0.0808(18) Uani 1 1 d . . . . .
H14A H 0.834221 0.461031 0.594982 0.097 Uiso 1 1 calc R U . . .
H14B H 0.874603 0.541662 0.677088 0.097 Uiso 1 1 calc R U . . .
C15 C 0.7536(4) 0.6060(6) 0.6109(3) 0.0694(15) Uani 1 1 d . . . . .
H15A H 0.729267 0.549841 0.643014 0.083 Uiso 1 1 calc R U . . .
H15B H 0.758945 0.699314 0.631678 0.083 Uiso 1 1 calc R U . . .
C16 C 0.6413(3) 0.5080(5) 0.5020(3) 0.0561(11) Uani 1 1 d . . . . .
C17 C 0.5896(3) 0.4749(4) 0.4180(2) 0.0452(9) Uani 1 1 d . . . . .
C18 C 0.5232(3) 0.3795(5) 0.4034(3) 0.0545(11) Uani 1 1 d . . . . .
H18 H 0.508906 0.346867 0.446869 0.065 Uiso 1 1 calc R U . . .
C19 C 0.4791(3) 0.3334(5) 0.3266(3) 0.0552(11) Uani 1 1 d . . . . .
C20 C 0.4977(3) 0.3838(5) 0.2605(3) 0.0542(11) Uani 1 1 d . . . . .
H20 H 0.466545 0.353325 0.207891 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5617(3) 0.4782(5) 0.2728(3) 0.0503(10) Uani 1 1 d . . . . .
H21 H 0.572998 0.512812 0.228127 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6109(3) 0.5241(4) 0.3517(2) 0.0423(8) Uani 1 1 d . . . . .
O3 O 0.7384(5) 0.2166(9) 0.4387(7) 0.203(5) Uani 1 1 d . . . . .
O4 O 0.8969(4) 0.1757(7) 0.5565(3) 0.130(2) Uani 1 1 d . . . . .
O6 O 0.8655(5) 0.0985(5) 0.3985(4) 0.140(3) Uani 1 1 d . . . . .
O5 O 0.8758(3) 0.3748(4) 0.4369(2) 0.0751(11) Uani 1 1 d . . . . .
H6 H 0.554(3) 1.028(5) 0.396(3) 0.057(14) Uiso 1 1 d . . . . .
H1 H 0.839(3) 0.563(6) 0.474(3) 0.065(16) Uiso 1 1 d . . . . .
H2 H 0.793(3) 0.908(6) 0.376(3) 0.058(15) Uiso 1 1 d . . . . .
H16 H 0.634(3) 0.446(6) 0.546(3) 0.070(16) Uiso 1 1 d . . . . .


_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 O3 1.643(7) . ?
Re1 O4 1.668(5) . ?
Re1 O6 1.704(5) . ?
Re1 O5 1.713(4) . ?
Mn1 O1 1.866(3) . ?
Mn1 O2 1.876(3) . ?
Mn1 N3 2.092(4) . ?
Mn1 N4 2.115(4) . ?
Mn1 N1 2.190(4) . ?
Mn1 N2 2.199(4) . ?
Cl1 C9 1.756(4) . ?
Cl2 C19 1.752(5) . ?
O1 C12 1.318(5) . ?
O2 C22 1.326(5) . ?
N2 C3 1.473(6) . ?
N2 C2 1.479(7) . ?
N2 H2 0.82(5) . ?
N3 C6 1.274(6) . ?
N3 C5 1.481(5) . ?
N1 C13 1.472(7) . ?
N1 C1 1.474(8) . ?
N1 H1 0.89(6) . ?
N4 C16 1.263(6) . ?
N4 C15 1.481(6) . ?
C3 C4 1.502(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.446(6) . ?
C6 H6 0.91(5) . ?
C7 C8 1.404(6) . ?
C7 C12 1.406(6) . ?
C8 C9 1.358(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(7) . ?
C10 C11 1.368(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9300 . ?
C2 C1 1.501(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.505(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.506(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.451(6) . ?
C16 H16 1.03(5) . ?
C17 C18 1.395(6) . ?
C17 C22 1.411(6) . ?
C18 C19 1.357(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(7) . ?
C20 C21 1.363(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(6) . ?
C21 H21 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
O3 Re1 O4 111.5(4) . . ?
O3 Re1 O6 107.9(5) . . ?
O4 Re1 O6 108.1(4) . . ?
O3 Re1 O5 110.8(3) . . ?
O4 Re1 O5 110.6(2) . . ?
O6 Re1 O5 107.8(2) . . ?
O1 Mn1 O2 179.00(14) . . ?
O1 Mn1 N3 87.28(13) . . ?
O2 Mn1 N3 92.10(14) . . ?
O1 Mn1 N4 92.30(15) . . ?
O2 Mn1 N4 87.20(14) . . ?
N3 Mn1 N4 111.76(15) . . ?
O1 Mn1 N1 85.19(14) . . ?
O2 Mn1 N1 95.61(15) . . ?
N3 Mn1 N1 163.11(17) . . ?
N4 Mn1 N1 83.66(17) . . ?
O1 Mn1 N2 95.34(15) . . ?
O2 Mn1 N2 85.39(14) . . ?
N3 Mn1 N2 85.00(15) . . ?
N4 Mn1 N2 161.92(17) . . ?
N1 Mn1 N2 80.68(17) . . ?
C12 O1 Mn1 128.1(3) . . ?
C22 O2 Mn1 127.9(2) . . ?
C3 N2 C2 112.6(4) . . ?
C3 N2 Mn1 116.9(3) . . ?
C2 N2 Mn1 106.0(3) . . ?
C3 N2 H2 108(4) . . ?
C2 N2 H2 110(4) . . ?
Mn1 N2 H2 103(4) . . ?
C6 N3 C5 117.2(4) . . ?
C6 N3 Mn1 123.9(3) . . ?
C5 N3 Mn1 118.1(3) . . ?
C13 N1 C1 111.6(5) . . ?
C13 N1 Mn1 117.8(3) . . ?
C1 N1 Mn1 107.3(3) . . ?
C13 N1 H1 106(3) . . ?
C1 N1 H1 114(3) . . ?
Mn1 N1 H1 100(3) . . ?
C16 N4 C15 117.2(4) . . ?
C16 N4 Mn1 124.0(3) . . ?
C15 N4 Mn1 117.9(3) . . ?
N2 C3 C4 113.3(4) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 115.7(4) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 109.9(4) . . ?
N3 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C7 125.2(4) . . ?
N3 C6 H6 118(3) . . ?
C7 C6 H6 117(3) . . ?
C8 C7 C12 120.0(4) . . ?
C8 C7 C6 118.4(4) . . ?
C12 C7 C6 121.1(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 Cl1 119.5(4) . . ?
C10 C9 Cl1 119.3(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
O1 C12 C11 119.0(4) . . ?
O1 C12 C7 123.4(3) . . ?
C11 C12 C7 117.5(4) . . ?
N2 C2 C1 109.5(4) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C1 C2 109.1(4) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C13 C14 113.0(5) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 115.9(5) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N4 C15 C14 110.6(4) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 125.3(4) . . ?
N4 C16 H16 118(3) . . ?
C17 C16 H16 116(3) . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 C16 118.6(4) . . ?
C22 C17 C16 121.7(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 Cl2 119.2(4) . . ?
C20 C19 Cl2 120.3(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O2 C22 C21 118.9(4) . . ?
O2 C22 C17 122.9(4) . . ?
C21 C22 C17 118.1(4) . . ?

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
N3 Mn1 O1 C12 35.9(3) . . . . ?
N4 Mn1 O1 C12 -75.8(4) . . . . ?
N1 Mn1 O1 C12 -159.2(4) . . . . ?
N2 Mn1 O1 C12 120.6(4) . . . . ?
N3 Mn1 O2 C22 -75.6(4) . . . . ?
N4 Mn1 O2 C22 36.1(4) . . . . ?
N1 Mn1 O2 C22 119.4(4) . . . . ?
N2 Mn1 O2 C22 -160.4(4) . . . . ?
C2 N2 C3 C4 -177.9(4) . . . . ?
Mn1 N2 C3 C4 59.0(5) . . . . ?
N2 C3 C4 C5 -65.6(6) . . . . ?
C6 N3 C5 C4 102.1(5) . . . . ?
Mn1 N3 C5 C4 -67.9(5) . . . . ?
C3 C4 C5 N3 68.1(5) . . . . ?
C5 N3 C6 C7 -167.4(4) . . . . ?
Mn1 N3 C6 C7 1.9(7) . . . . ?
N3 C6 C7 C8 -171.3(4) . . . . ?
N3 C6 C7 C12 17.4(7) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C6 C7 C8 C9 -171.4(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 Cl1 177.4(3) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
Cl1 C9 C10 C11 -177.7(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
Mn1 O1 C12 C11 154.2(3) . . . . ?
Mn1 O1 C12 C7 -28.7(6) . . . . ?
C10 C11 C12 O1 176.1(4) . . . . ?
C10 C11 C12 C7 -1.1(7) . . . . ?
C8 C7 C12 O1 -176.3(4) . . . . ?
C6 C7 C12 O1 -5.2(6) . . . . ?
C8 C7 C12 C11 0.8(6) . . . . ?
C6 C7 C12 C11 172.0(4) . . . . ?
C3 N2 C2 C1 -173.4(4) . . . . ?
Mn1 N2 C2 C1 -44.4(5) . . . . ?
C13 N1 C1 C2 -172.5(4) . . . . ?
Mn1 N1 C1 C2 -42.0(5) . . . . ?
N2 C2 C1 N1 60.0(6) . . . . ?
C1 N1 C13 C14 -174.8(5) . . . . ?
Mn1 N1 C13 C14 60.4(6) . . . . ?
N1 C13 C14 C15 -63.9(6) . . . . ?
C16 N4 C15 C14 101.9(6) . . . . ?
Mn1 N4 C15 C14 -67.9(5) . . . . ?
C13 C14 C15 N4 66.4(6) . . . . ?
C15 N4 C16 C17 -168.8(5) . . . . ?
Mn1 N4 C16 C17 0.3(7) . . . . ?
N4 C16 C17 C18 -170.4(5) . . . . ?
N4 C16 C17 C22 17.1(8) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C16 C17 C18 C19 -172.7(5) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C17 C18 C19 Cl2 176.0(4) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
Cl2 C19 C20 C21 -176.6(4) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
Mn1 O2 C22 C21 151.5(3) . . . . ?
Mn1 O2 C22 C17 -30.8(6) . . . . ?
C20 C21 C22 O2 174.8(4) . . . . ?
C20 C21 C22 C17 -3.0(7) . . . . ?
C18 C17 C22 O2 -175.4(4) . . . . ?
C16 C17 C22 O2 -2.8(7) . . . . ?
C18 C17 C22 C21 2.3(6) . . . . ?
C16 C17 C22 C21 174.9(4) . . . . ?

_refine_diff_density_max         2.541
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_diCl_296K
_database_code_depnum_ccdc_archive 'CCDC 2238263'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cl4 Mn N4 O6 Re'
_chemical_formula_weight         823.39

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'
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4496(5)
_cell_length_b                   17.9295(5)
_cell_length_c                   33.6445(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11129.3(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3681
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.42

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             6400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    5.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            159697
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.210
_diffrn_reflns_theta_max         24.216
_diffrn_reflns_theta_full        24.216
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8954
_reflns_number_gt                7009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+25.6044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8954
_refine_ls_number_parameters     717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.07297(2) 0.25919(2) 0.51964(2) 0.04619(6) Uani 1 1 d . . . . .
Re1 Re 0.18023(2) 0.07963(2) 0.23895(2) 0.04874(7) Uani 1 1 d . . . . .
Mn1 Mn 0.42180(4) 0.19890(4) 0.28983(2) 0.03200(16) Uani 1 1 d . . . . .
Mn2 Mn 0.31946(4) 0.38769(3) 0.53320(2) 0.03014(15) Uani 1 1 d . . . . .
Cl1 Cl 0.72413(10) 0.43455(10) 0.34081(6) 0.1052(7) Uani 1 1 d . . . . .
Cl2 Cl 0.59815(8) 0.31345(9) 0.21231(4) 0.0730(5) Uani 1 1 d . . . . .
Cl3 Cl 0.24117(8) 0.09437(8) 0.36772(4) 0.0657(4) Uani 1 1 d . . . . .
Cl4 Cl 0.14630(8) 0.36744(10) 0.40676(5) 0.0789(5) Uani 1 1 d . . . . .
Cl5 Cl 0.57796(9) 0.53554(9) 0.67073(5) 0.0837(5) Uani 1 1 d . . . . .
Cl6 Cl 0.51124(7) 0.27659(7) 0.59926(4) 0.0518(3) Uani 1 1 d . . . . .
Cl7 Cl 0.12641(8) 0.50814(8) 0.47110(4) 0.0657(4) Uani 1 1 d . . . . .
Cl8 Cl 0.03335(8) 0.60275(7) 0.61329(5) 0.0662(4) Uani 1 1 d . . . . .
O1 O 0.51248(16) 0.22948(17) 0.27052(8) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.32950(15) 0.17366(16) 0.30894(8) 0.0359(7) Uani 1 1 d . . . . .
O3 O 0.41317(15) 0.36655(15) 0.55194(8) 0.0341(7) Uani 1 1 d . . . . .
O4 O 0.22534(15) 0.41365(15) 0.51758(8) 0.0353(7) Uani 1 1 d . . . . .
N1 N 0.3990(3) 0.1612(2) 0.22961(12) 0.0458(11) Uani 1 1 d . . . . .
N3 N 0.4654(2) 0.2053(2) 0.34740(10) 0.0400(9) Uani 1 1 d . . . . .
N4 N 0.3755(2) 0.3014(2) 0.27215(10) 0.0385(9) Uani 1 1 d . . . . .
N8 N 0.2759(2) 0.3604(2) 0.58855(10) 0.0378(9) Uani 1 1 d . . . . .
N5 N 0.3033(2) 0.2681(2) 0.51864(14) 0.0501(12) Uani 1 1 d . . . . .
N6 N 0.3544(3) 0.3856(3) 0.46989(13) 0.0550(13) Uani 1 1 d . . . . .
N7 N 0.3518(2) 0.5001(2) 0.53143(11) 0.0419(10) Uani 1 1 d . . . . .
C1 C 0.4349(3) 0.0879(3) 0.22409(15) 0.0559(14) Uani 1 1 d . . . . .
H1A H 0.486553 0.095045 0.220145 0.067 Uiso 1 1 calc R U . . .
H1B H 0.415453 0.063257 0.200749 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4222(3) 0.0405(3) 0.26017(15) 0.0556(14) Uani 1 1 d . . . . .
H2A H 0.370739 0.031174 0.263275 0.067 Uiso 1 1 calc R U . . .
H2B H 0.446518 -0.007114 0.257023 0.067 Uiso 1 1 calc R U . . .
N2 N 0.4502(3) 0.0788(2) 0.29551(13) 0.0466(11) Uani 1 1 d . . . . .
C3 C 0.4260(3) 0.0414(3) 0.33235(16) 0.0582(15) Uani 1 1 d . . . . .
H3A H 0.439294 -0.010891 0.331046 0.070 Uiso 1 1 calc R U . . .
H3B H 0.373549 0.044165 0.333931 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4579(3) 0.0749(3) 0.36940(16) 0.0624(16) Uani 1 1 d . . . . .
H4A H 0.510266 0.072877 0.367276 0.075 Uiso 1 1 calc R U . . .
H4B H 0.444003 0.044023 0.391831 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4361(3) 0.1545(3) 0.37830(13) 0.0499(14) Uani 1 1 d . . . . .
H5A H 0.383672 0.158315 0.378965 0.060 Uiso 1 1 calc R U . . .
H5B H 0.454606 0.168929 0.404169 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5232(3) 0.2402(3) 0.35586(15) 0.0485(13) Uani 1 1 d . . . . .
C7 C 0.5666(3) 0.2834(3) 0.32858(14) 0.0443(12) Uani 1 1 d . . . . .
C12 C 0.5586(2) 0.2757(3) 0.28740(14) 0.0400(12) Uani 1 1 d . . . . .
C11 C 0.6050(3) 0.3201(3) 0.26341(15) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.6553(3) 0.3677(3) 0.27960(18) 0.0570(15) Uani 1 1 d . . . . .
H10 H 0.685009 0.396064 0.263134 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6616(3) 0.3734(3) 0.3202(2) 0.0624(16) Uani 1 1 d . . . . .
C8 C 0.6191(3) 0.3312(3) 0.34452(16) 0.0589(15) Uani 1 1 d . . . . .
H8 H 0.625065 0.334236 0.371925 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4183(3) 0.2136(3) 0.19747(14) 0.0599(15) Uani 1 1 d . . . . .
H13A H 0.408278 0.190121 0.172084 0.072 Uiso 1 1 calc R U . . .
H13B H 0.469967 0.223457 0.198683 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3784(3) 0.2863(3) 0.19945(15) 0.0662(17) Uani 1 1 d . . . . .
H14A H 0.326804 0.276023 0.200827 0.079 Uiso 1 1 calc R U . . .
H14B H 0.387188 0.313623 0.175028 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3989(3) 0.3360(3) 0.23449(14) 0.0568(15) Uani 1 1 d . . . . .
H15A H 0.451001 0.343372 0.234876 0.068 Uiso 1 1 calc R U . . .
H15B H 0.376023 0.384429 0.231571 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3231(3) 0.3305(3) 0.29095(15) 0.0423(12) Uani 1 1 d . . . . .
C17 C 0.2855(2) 0.2968(3) 0.32407(13) 0.0357(11) Uani 1 1 d . . . . .
C18 C 0.2884(2) 0.2189(3) 0.33019(13) 0.0351(11) Uani 1 1 d . . . . .
C19 C 0.2429(2) 0.1903(3) 0.35998(13) 0.0425(12) Uani 1 1 d . . . . .
C20 C 0.1998(2) 0.2346(3) 0.38366(14) 0.0489(13) Uani 1 1 d . . . . .
H20 H 0.171461 0.213778 0.403638 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1998(2) 0.3106(3) 0.37707(15) 0.0495(14) Uani 1 1 d . . . . .
C22 C 0.2408(3) 0.3414(3) 0.34755(14) 0.0449(13) Uani 1 1 d . . . . .
H22 H 0.238844 0.392577 0.343059 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3025(3) 0.2944(3) 0.61011(15) 0.0564(15) Uani 1 1 d . . . . .
H37A H 0.281511 0.293265 0.636531 0.068 Uiso 1 1 calc R U . . .
H37B H 0.354791 0.297325 0.612862 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2824(3) 0.2240(3) 0.5880(2) 0.0719(18) Uani 1 1 d . . . . .
H36A H 0.291937 0.181547 0.605074 0.086 Uiso 1 1 calc R U . . .
H36B H 0.230801 0.224912 0.582579 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3222(3) 0.2128(3) 0.54936(19) 0.0653(17) Uani 1 1 d . . . . .
H35A H 0.373878 0.215226 0.554361 0.078 Uiso 1 1 calc R U . . .
H35B H 0.311366 0.163264 0.539325 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3417(3) 0.2520(3) 0.48119(18) 0.0682(17) Uani 1 1 d . . . . .
H23A H 0.324165 0.205623 0.469936 0.082 Uiso 1 1 calc R U . . .
H23B H 0.393245 0.246917 0.486233 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3286(3) 0.3151(3) 0.45253(16) 0.0697(18) Uani 1 1 d . . . . .
H24A H 0.354089 0.305393 0.427837 0.084 Uiso 1 1 calc R U . . .
H24B H 0.277262 0.318710 0.446706 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3332(3) 0.4482(4) 0.44450(15) 0.0690(17) Uani 1 1 d . . . . .
H25A H 0.280832 0.449045 0.442246 0.083 Uiso 1 1 calc R U . . .
H25B H 0.352932 0.440296 0.418095 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3591(3) 0.5239(4) 0.45994(18) 0.078(2) Uani 1 1 d . . . . .
H26A H 0.411287 0.521972 0.463372 0.094 Uiso 1 1 calc R U . . .
H26B H 0.348812 0.561405 0.439950 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3252(3) 0.5480(3) 0.49872(17) 0.0614(16) Uani 1 1 d . . . . .
H27A H 0.337505 0.599650 0.504100 0.074 Uiso 1 1 calc R U . . .
H27B H 0.272826 0.544259 0.496868 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4001(3) 0.5270(3) 0.55413(16) 0.0494(14) Uani 1 1 d . . . . .
C29 C 0.4430(2) 0.4846(3) 0.58215(14) 0.0406(12) Uani 1 1 d . . . . .
C34 C 0.4841(3) 0.5232(3) 0.61007(15) 0.0523(14) Uani 1 1 d . . . . .
H34 H 0.480464 0.574824 0.611653 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5296(3) 0.4861(3) 0.63515(14) 0.0486(13) Uani 1 1 d . . . . .
C32 C 0.5383(2) 0.4099(3) 0.63222(13) 0.0420(12) Uani 1 1 d . . . . .
H32 H 0.569906 0.384824 0.649079 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4993(2) 0.3716(2) 0.60393(13) 0.0334(11) Uani 1 1 d . . . . .
C30 C 0.4491(2) 0.4064(2) 0.57852(12) 0.0326(10) Uani 1 1 d . . . . .
C38 C 0.2226(3) 0.3957(3) 0.60305(15) 0.0407(12) Uani 1 1 d . . . . .
C39 C 0.1812(2) 0.4517(2) 0.58205(13) 0.0328(10) Uani 1 1 d . . . . .
C44 C 0.1349(2) 0.4967(2) 0.60426(14) 0.0390(12) Uani 1 1 d . . . . .
H44 H 0.135284 0.493980 0.631867 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0889(2) 0.5446(2) 0.58547(15) 0.0395(12) Uani 1 1 d . . . . .
C42 C 0.0850(2) 0.5470(2) 0.54473(15) 0.0434(12) Uani 1 1 d . . . . .
H42 H 0.051761 0.578234 0.532249 0.052 Uiso 1 1 calc R U . . .
C41 C 0.1307(2) 0.5028(2) 0.52253(14) 0.0387(11) Uani 1 1 d . . . . .
C40 C 0.1819(2) 0.4553(2) 0.54006(13) 0.0317(10) Uani 1 1 d . . . . .
O12 O 0.1447(2) 0.2319(2) 0.49065(13) 0.0775(12) Uani 1 1 d . . . . .
O9 O 0.1069(2) 0.2960(3) 0.56238(11) 0.1007(16) Uani 1 1 d . . . . .
O10 O 0.0219(2) 0.3232(2) 0.49612(12) 0.0824(13) Uani 1 1 d . . . . .
O11 O 0.0192(2) 0.1851(2) 0.53302(14) 0.0891(14) Uani 1 1 d . . . . .
O8 O 0.2249(2) 0.0040(2) 0.25850(12) 0.0722(11) Uani 1 1 d . . . . .
O6 O 0.1412(2) 0.1277(2) 0.27658(12) 0.0847(13) Uani 1 1 d . . . . .
O5 O 0.1142(2) 0.0508(3) 0.20673(13) 0.0884(14) Uani 1 1 d . . . . .
O7 O 0.2405(2) 0.1337(2) 0.21385(13) 0.0887(14) Uani 1 1 d . . . . .
H16 H 0.3068(19) 0.373(2) 0.2824(10) 0.017(10) Uiso 1 1 d . . . . .
H28 H 0.414(2) 0.577(3) 0.5522(12) 0.045(13) Uiso 1 1 d . . . . .
H2 H 0.494(3) 0.080(3) 0.2937(14) 0.047(16) Uiso 1 1 d . . . . .
H1 H 0.355(2) 0.153(2) 0.2272(12) 0.035(14) Uiso 1 1 d . . . . .
H38 H 0.206(2) 0.385(2) 0.6286(12) 0.034(12) Uiso 1 1 d . . . . .
H6 H 0.542(2) 0.240(3) 0.3819(14) 0.055(15) Uiso 1 1 d . . . . .
H5 H 0.258(3) 0.266(3) 0.5137(14) 0.058(17) Uiso 1 1 d . . . . .
H7 H 0.397(3) 0.381(3) 0.4713(13) 0.044(16) Uiso 1 1 d . . . . .


_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 O10 1.682(3) . ?
Re2 O9 1.702(4) . ?
Re2 O12 1.716(4) . ?
Re2 O11 1.718(4) . ?
Re1 O6 1.693(4) . ?
Re1 O7 1.701(4) . ?
Re1 O5 1.710(4) . ?
Re1 O8 1.718(4) . ?
Mn1 O2 1.876(3) . ?
Mn1 O1 1.877(3) . ?
Mn1 N3 2.101(4) . ?
Mn1 N4 2.112(4) . ?
Mn1 N1 2.177(4) . ?
Mn1 N2 2.224(4) . ?
Mn2 O4 1.873(3) . ?
Mn2 O3 1.879(3) . ?
Mn2 N8 2.086(4) . ?
Mn2 N7 2.103(4) . ?
Mn2 N5 2.219(4) . ?
Mn2 N6 2.226(5) . ?
Cl1 C9 1.736(5) . ?
Cl2 C11 1.728(5) . ?
Cl3 C19 1.740(5) . ?
Cl4 C21 1.735(5) . ?
Cl5 C33 1.736(5) . ?
Cl6 C31 1.725(4) . ?
Cl7 C41 1.735(5) . ?
Cl8 C43 1.736(5) . ?
O1 C12 1.316(5) . ?
O2 C18 1.320(5) . ?
O3 C30 1.323(5) . ?
O4 C40 1.332(5) . ?
N1 C13 1.476(6) . ?
N1 C1 1.484(6) . ?
N3 C6 1.268(6) . ?
N3 C5 1.485(5) . ?
N4 C16 1.268(6) . ?
N4 C15 1.476(5) . ?
N8 C38 1.267(6) . ?
N8 C37 1.472(5) . ?
N5 C23 1.474(7) . ?
N5 C35 1.475(7) . ?
N6 C25 1.463(7) . ?
N6 C24 1.472(7) . ?
N7 C28 1.270(6) . ?
N7 C27 1.480(6) . ?
C1 C2 1.500(7) . ?
C2 N2 1.467(6) . ?
N2 C3 1.479(6) . ?
C3 C4 1.504(7) . ?
C4 C5 1.513(7) . ?
C6 C7 1.444(7) . ?
C7 C12 1.400(6) . ?
C7 C8 1.400(6) . ?
C12 C11 1.421(6) . ?
C11 C10 1.374(7) . ?
C10 C9 1.373(7) . ?
C9 C8 1.363(7) . ?
C13 C14 1.500(7) . ?
C14 C15 1.526(7) . ?
C16 C17 1.445(6) . ?
C17 C22 1.395(6) . ?
C17 C18 1.413(6) . ?
C18 C19 1.405(6) . ?
C19 C20 1.376(6) . ?
C20 C21 1.381(7) . ?
C21 C22 1.365(7) . ?
C37 C36 1.512(8) . ?
C36 C35 1.505(8) . ?
C23 C24 1.505(8) . ?
C25 C26 1.530(8) . ?
C26 C27 1.511(8) . ?
C28 C29 1.446(7) . ?
C29 C34 1.391(6) . ?
C29 C30 1.412(6) . ?
C34 C33 1.363(7) . ?
C33 C32 1.380(7) . ?
C32 C31 1.377(6) . ?
C31 C30 1.407(6) . ?
C38 C39 1.446(6) . ?
C39 C44 1.393(6) . ?
C39 C40 1.414(6) . ?
C44 C43 1.363(6) . ?
C43 C42 1.373(6) . ?
C42 C41 1.377(6) . ?
C41 C40 1.402(6) . ?

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
O10 Re2 O9 109.8(2) . . ?
O10 Re2 O12 111.1(2) . . ?
O9 Re2 O12 107.9(2) . . ?
O10 Re2 O11 109.1(2) . . ?
O9 Re2 O11 106.9(2) . . ?
O12 Re2 O11 112.0(2) . . ?
O6 Re1 O7 111.0(2) . . ?
O6 Re1 O5 109.0(2) . . ?
O7 Re1 O5 108.9(2) . . ?
O6 Re1 O8 108.65(19) . . ?
O7 Re1 O8 109.1(2) . . ?
O5 Re1 O8 110.2(2) . . ?
O2 Mn1 O1 176.93(13) . . ?
O2 Mn1 N3 92.58(13) . . ?
O1 Mn1 N3 87.80(14) . . ?
O2 Mn1 N4 86.51(14) . . ?
O1 Mn1 N4 90.52(14) . . ?
N3 Mn1 N4 111.54(14) . . ?
O2 Mn1 N1 93.94(15) . . ?
O1 Mn1 N1 86.61(15) . . ?
N3 Mn1 N1 161.67(16) . . ?
N4 Mn1 N1 85.97(15) . . ?
O2 Mn1 N2 87.19(15) . . ?
O1 Mn1 N2 95.89(15) . . ?
N3 Mn1 N2 83.31(16) . . ?
N4 Mn1 N2 164.10(16) . . ?
N1 Mn1 N2 79.92(16) . . ?
O4 Mn2 O3 175.85(13) . . ?
O4 Mn2 N8 87.23(13) . . ?
O3 Mn2 N8 90.44(13) . . ?
O4 Mn2 N7 90.96(14) . . ?
O3 Mn2 N7 86.67(14) . . ?
N8 Mn2 N7 111.06(15) . . ?
O4 Mn2 N5 93.05(14) . . ?
O3 Mn2 N5 90.18(14) . . ?
N8 Mn2 N5 85.33(16) . . ?
N7 Mn2 N5 163.30(17) . . ?
O4 Mn2 N6 90.21(15) . . ?
O3 Mn2 N6 92.96(15) . . ?
N8 Mn2 N6 164.10(17) . . ?
N7 Mn2 N6 84.65(17) . . ?
N5 Mn2 N6 79.13(18) . . ?
C12 O1 Mn1 127.6(3) . . ?
C18 O2 Mn1 124.0(3) . . ?
C30 O3 Mn2 125.3(3) . . ?
C40 O4 Mn2 122.6(3) . . ?
C13 N1 C1 111.3(4) . . ?
C13 N1 Mn1 115.9(3) . . ?
C1 N1 Mn1 107.8(3) . . ?
C6 N3 C5 116.9(4) . . ?
C6 N3 Mn1 123.8(3) . . ?
C5 N3 Mn1 118.2(3) . . ?
C16 N4 C15 118.6(4) . . ?
C16 N4 Mn1 121.8(3) . . ?
C15 N4 Mn1 119.3(3) . . ?
C38 N8 C37 118.1(4) . . ?
C38 N8 Mn2 121.7(3) . . ?
C37 N8 Mn2 120.0(3) . . ?
C23 N5 C35 110.7(4) . . ?
C23 N5 Mn2 108.2(3) . . ?
C35 N5 Mn2 117.6(3) . . ?
C25 N6 C24 110.0(4) . . ?
C25 N6 Mn2 118.0(4) . . ?
C24 N6 Mn2 107.5(3) . . ?
C28 N7 C27 117.4(4) . . ?
C28 N7 Mn2 123.1(3) . . ?
C27 N7 Mn2 118.9(3) . . ?
N1 C1 C2 109.3(4) . . ?
N2 C2 C1 109.6(4) . . ?
C2 N2 C3 111.1(4) . . ?
C2 N2 Mn1 107.5(3) . . ?
C3 N2 Mn1 116.1(3) . . ?
N2 C3 C4 113.3(4) . . ?
C3 C4 C5 115.9(4) . . ?
N3 C5 C4 110.1(4) . . ?
N3 C6 C7 126.0(5) . . ?
C12 C7 C8 120.8(5) . . ?
C12 C7 C6 121.1(4) . . ?
C8 C7 C6 118.0(5) . . ?
O1 C12 C7 123.9(4) . . ?
O1 C12 C11 119.8(4) . . ?
C7 C12 C11 116.3(4) . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 Cl2 119.1(4) . . ?
C12 C11 Cl2 118.8(4) . . ?
C9 C10 C11 119.8(5) . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 Cl1 119.4(5) . . ?
C10 C9 Cl1 120.1(5) . . ?
C9 C8 C7 120.5(5) . . ?
N1 C13 C14 113.7(4) . . ?
C13 C14 C15 114.8(5) . . ?
N4 C15 C14 110.2(4) . . ?
N4 C16 C17 125.3(5) . . ?
C22 C17 C18 120.5(4) . . ?
C22 C17 C16 118.7(4) . . ?
C18 C17 C16 120.5(4) . . ?
O2 C18 C19 120.4(4) . . ?
O2 C18 C17 123.4(4) . . ?
C19 C18 C17 116.2(4) . . ?
C20 C19 C18 123.2(5) . . ?
C20 C19 Cl3 118.2(4) . . ?
C18 C19 Cl3 118.5(4) . . ?
C19 C20 C21 118.4(5) . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 Cl4 119.7(5) . . ?
C20 C21 Cl4 119.2(4) . . ?
C21 C22 C17 120.5(5) . . ?
N8 C37 C36 110.3(4) . . ?
C35 C36 C37 114.7(5) . . ?
N5 C35 C36 113.6(4) . . ?
N5 C23 C24 108.9(4) . . ?
N6 C24 C23 109.8(4) . . ?
N6 C25 C26 113.5(5) . . ?
C27 C26 C25 114.7(5) . . ?
N7 C27 C26 109.8(4) . . ?
N7 C28 C29 125.2(5) . . ?
C34 C29 C30 120.5(4) . . ?
C34 C29 C28 118.5(4) . . ?
C30 C29 C28 120.6(4) . . ?
C33 C34 C29 120.8(5) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 Cl5 119.7(4) . . ?
C32 C33 Cl5 119.7(4) . . ?
C31 C32 C33 118.9(4) . . ?
C32 C31 C30 122.8(4) . . ?
C32 C31 Cl6 119.3(4) . . ?
C30 C31 Cl6 117.9(3) . . ?
O3 C30 C31 120.0(4) . . ?
O3 C30 C29 123.7(4) . . ?
C31 C30 C29 116.2(4) . . ?
N8 C38 C39 124.6(4) . . ?
C44 C39 C40 121.0(4) . . ?
C44 C39 C38 117.6(4) . . ?
C40 C39 C38 121.1(4) . . ?
C43 C44 C39 119.9(4) . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 Cl8 119.7(4) . . ?
C42 C43 Cl8 119.2(4) . . ?
C43 C42 C41 119.4(4) . . ?
C42 C41 C40 122.3(4) . . ?
C42 C41 Cl7 118.8(4) . . ?
C40 C41 Cl7 118.9(4) . . ?
O4 C40 C41 120.5(4) . . ?
O4 C40 C39 123.1(4) . . ?
C41 C40 C39 116.3(4) . . ?

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
N3 Mn1 O1 C12 -34.0(4) . . . . ?
N4 Mn1 O1 C12 77.5(4) . . . . ?
N1 Mn1 O1 C12 163.5(4) . . . . ?
N2 Mn1 O1 C12 -117.0(4) . . . . ?
N3 Mn1 O2 C18 65.9(3) . . . . ?
N4 Mn1 O2 C18 -45.5(3) . . . . ?
N1 Mn1 O2 C18 -131.2(3) . . . . ?
N2 Mn1 O2 C18 149.1(3) . . . . ?
N8 Mn2 O3 C30 -69.3(3) . . . . ?
N7 Mn2 O3 C30 41.8(3) . . . . ?
N5 Mn2 O3 C30 -154.7(3) . . . . ?
N6 Mn2 O3 C30 126.2(3) . . . . ?
N8 Mn2 O4 C40 46.3(3) . . . . ?
N7 Mn2 O4 C40 -64.7(3) . . . . ?
N5 Mn2 O4 C40 131.5(3) . . . . ?
N6 Mn2 O4 C40 -149.4(3) . . . . ?
C13 N1 C1 C2 172.1(4) . . . . ?
Mn1 N1 C1 C2 43.9(5) . . . . ?
N1 C1 C2 N2 -58.1(6) . . . . ?
C1 C2 N2 C3 168.7(4) . . . . ?
C1 C2 N2 Mn1 40.6(5) . . . . ?
C2 N2 C3 C4 175.5(4) . . . . ?
Mn1 N2 C3 C4 -61.2(5) . . . . ?
N2 C3 C4 C5 64.6(6) . . . . ?
C6 N3 C5 C4 -99.1(5) . . . . ?
Mn1 N3 C5 C4 69.1(5) . . . . ?
C3 C4 C5 N3 -66.0(6) . . . . ?
C5 N3 C6 C7 170.3(5) . . . . ?
Mn1 N3 C6 C7 2.8(8) . . . . ?
N3 C6 C7 C12 -16.3(8) . . . . ?
N3 C6 C7 C8 166.2(5) . . . . ?
Mn1 O1 C12 C7 31.7(6) . . . . ?
Mn1 O1 C12 C11 -149.9(3) . . . . ?
C8 C7 C12 O1 177.0(4) . . . . ?
C6 C7 C12 O1 -0.5(7) . . . . ?
C8 C7 C12 C11 -1.5(7) . . . . ?
C6 C7 C12 C11 -178.9(5) . . . . ?
O1 C12 C11 C10 -178.3(4) . . . . ?
C7 C12 C11 C10 0.3(7) . . . . ?
O1 C12 C11 Cl2 1.5(6) . . . . ?
C7 C12 C11 Cl2 180.0(4) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
Cl2 C11 C10 C9 -179.7(4) . . . . ?
C11 C10 C9 C8 1.0(8) . . . . ?
C11 C10 C9 Cl1 -179.0(4) . . . . ?
C10 C9 C8 C7 -2.3(9) . . . . ?
Cl1 C9 C8 C7 177.8(4) . . . . ?
C12 C7 C8 C9 2.5(8) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C1 N1 C13 C14 174.8(4) . . . . ?
Mn1 N1 C13 C14 -61.6(5) . . . . ?
N1 C13 C14 C15 68.6(6) . . . . ?
C16 N4 C15 C14 -109.2(5) . . . . ?
Mn1 N4 C15 C14 64.0(5) . . . . ?
C13 C14 C15 N4 -67.3(6) . . . . ?
C15 N4 C16 C17 168.5(4) . . . . ?
Mn1 N4 C16 C17 -4.5(7) . . . . ?
N4 C16 C17 C22 165.3(4) . . . . ?
N4 C16 C17 C18 -20.8(7) . . . . ?
Mn1 O2 C18 C19 -146.0(3) . . . . ?
Mn1 O2 C18 C17 35.8(5) . . . . ?
C22 C17 C18 O2 179.9(4) . . . . ?
C16 C17 C18 O2 6.1(7) . . . . ?
C22 C17 C18 C19 1.6(6) . . . . ?
C16 C17 C18 C19 -172.1(4) . . . . ?
O2 C18 C19 C20 178.7(4) . . . . ?
C17 C18 C19 C20 -3.1(7) . . . . ?
O2 C18 C19 Cl3 -0.7(6) . . . . ?
C17 C18 C19 Cl3 177.5(3) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
Cl3 C19 C20 C21 -178.6(4) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C19 C20 C21 Cl4 -179.7(3) . . . . ?
C20 C21 C22 C17 -2.0(7) . . . . ?
Cl4 C21 C22 C17 178.3(3) . . . . ?
C18 C17 C22 C21 0.8(7) . . . . ?
C16 C17 C22 C21 174.6(4) . . . . ?
C38 N8 C37 C36 107.8(5) . . . . ?
Mn2 N8 C37 C36 -66.6(5) . . . . ?
N8 C37 C36 C35 69.4(6) . . . . ?
C23 N5 C35 C36 -177.7(5) . . . . ?
Mn2 N5 C35 C36 57.2(6) . . . . ?
C37 C36 C35 N5 -67.0(6) . . . . ?
C35 N5 C23 C24 -172.7(4) . . . . ?
Mn2 N5 C23 C24 -42.4(5) . . . . ?
C25 N6 C24 C23 -172.6(5) . . . . ?
Mn2 N6 C24 C23 -43.0(5) . . . . ?
N5 C23 C24 N6 58.8(6) . . . . ?
C24 N6 C25 C26 -178.9(5) . . . . ?
Mn2 N6 C25 C26 57.4(6) . . . . ?
N6 C25 C26 C27 -65.8(7) . . . . ?
C28 N7 C27 C26 102.6(6) . . . . ?
Mn2 N7 C27 C26 -68.9(5) . . . . ?
C25 C26 C27 N7 69.4(6) . . . . ?
C27 N7 C28 C29 -166.7(5) . . . . ?
Mn2 N7 C28 C29 4.4(8) . . . . ?
N7 C28 C29 C34 -168.2(5) . . . . ?
N7 C28 C29 C30 18.5(8) . . . . ?
C30 C29 C34 C33 -1.7(8) . . . . ?
C28 C29 C34 C33 -175.0(5) . . . . ?
C29 C34 C33 C32 2.8(8) . . . . ?
C29 C34 C33 Cl5 -177.9(4) . . . . ?
C34 C33 C32 C31 -1.0(7) . . . . ?
Cl5 C33 C32 C31 179.7(4) . . . . ?
C33 C32 C31 C30 -2.0(7) . . . . ?
C33 C32 C31 Cl6 178.5(4) . . . . ?
Mn2 O3 C30 C31 149.7(3) . . . . ?
Mn2 O3 C30 C29 -33.4(6) . . . . ?
C32 C31 C30 O3 -179.9(4) . . . . ?
Cl6 C31 C30 O3 -0.4(5) . . . . ?
C32 C31 C30 C29 3.0(6) . . . . ?
Cl6 C31 C30 C29 -177.5(3) . . . . ?
C34 C29 C30 O3 -178.1(4) . . . . ?
C28 C29 C30 O3 -5.0(7) . . . . ?
C34 C29 C30 C31 -1.1(7) . . . . ?
C28 C29 C30 C31 172.0(4) . . . . ?
C37 N8 C38 C39 -167.1(5) . . . . ?
Mn2 N8 C38 C39 7.2(7) . . . . ?
N8 C38 C39 C44 -166.4(5) . . . . ?
N8 C38 C39 C40 20.3(7) . . . . ?
C40 C39 C44 C43 0.5(6) . . . . ?
C38 C39 C44 C43 -172.8(4) . . . . ?
C39 C44 C43 C42 3.0(7) . . . . ?
C39 C44 C43 Cl8 -177.9(3) . . . . ?
C44 C43 C42 C41 -3.1(7) . . . . ?
Cl8 C43 C42 C41 177.8(3) . . . . ?
C43 C42 C41 C40 -0.4(7) . . . . ?
C43 C42 C41 Cl7 -178.6(3) . . . . ?
Mn2 O4 C40 C41 148.7(3) . . . . ?
Mn2 O4 C40 C39 -35.0(5) . . . . ?
C42 C41 C40 O4 -179.7(4) . . . . ?
Cl7 C41 C40 O4 -1.6(6) . . . . ?
C42 C41 C40 C39 3.7(6) . . . . ?
Cl7 C41 C40 C39 -178.1(3) . . . . ?
C44 C39 C40 O4 179.8(4) . . . . ?
C38 C39 C40 O4 -7.1(6) . . . . ?
C44 C39 C40 C41 -3.8(6) . . . . ?
C38 C39 C40 C41 169.3(4) . . . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.084

