# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_nb_4_rt
_database_code_depnum_ccdc_archive 'CCDC 2242834'
loop_
_audit_author_name
_audit_author_address
'Chandra Sekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Mn N2 O3, Cl O4, H2 O'
_chemical_formula_sum            'C16 H18 Cl Mn N2 O8'
_chemical_formula_weight         456.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.2081(14)
_cell_length_b                   13.4249(19)
_cell_length_c                   19.416(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.88(2)
_cell_angle_gamma                90
_cell_volume                     1872.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      32.1410
_cell_measurement_theta_min      2.6410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 120.00  624
  2  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 120.00  624
  4  ω    -69.00  66.00   0.30   30.00    --   29.89  54.00 -30.00  450
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169878000
_diffrn_orient_matrix_UB_12      0.0028071000
_diffrn_orient_matrix_UB_13      0.0354157000
_diffrn_orient_matrix_UB_21      0.0971179000
_diffrn_orient_matrix_UB_22      -0.0024728000
_diffrn_orient_matrix_UB_23      0.0093662000
_diffrn_orient_matrix_UB_31      0.0055296000
_diffrn_orient_matrix_UB_32      0.0527045000
_diffrn_orient_matrix_UB_33      -0.0014514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             3284
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1665P)²+0.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O009(H00Q,H00R)
2.b Rotating group:
 O005(H00A,H00B)
2.c Secondary CH2 refined with riding coordinates:
 C00J(H00C,H00J), C00M(H00M,H00N)
2.d Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00N(H00O), C00O(H00P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.18852(12) 0.50518(6) 0.55709(4) 0.0481(4) Uani 1 1 d . . . . .
Cl00 Cl 0.6604(3) 0.59580(13) 0.79348(9) 0.0747(6) Uani 1 1 d . . . . .
O003 O 0.1387(6) 0.4384(3) 0.47178(19) 0.0503(10) Uani 1 1 d . . . . .
O004 O 0.2876(6) 0.6188(3) 0.5177(2) 0.0517(10) Uani 1 1 d . . . . .
O005 O 0.4647(6) 0.4364(3) 0.5798(2) 0.0639(11) Uani 1 1 d . . . . .
H00A H 0.5068 0.4118 0.5421 0.096 Uiso 1 1 d GR . . . .
H00B H 0.4575 0.3835 0.6062 0.096 Uiso 1 1 d GR . . . .
N006 N 0.0788(7) 0.3940(3) 0.6057(2) 0.0504(11) Uani 1 1 d . . . . .
N007 N 0.1886(7) 0.5699(3) 0.6481(2) 0.0529(12) Uani 1 1 d . . . . .
C008 C 0.1597(8) 0.3395(4) 0.4652(3) 0.0506(13) Uani 1 1 d . . . . .
O009 O 0.5187(11) 0.3290(5) 0.7011(3) 0.1066(19) Uani 1 1 d . . . . .
H00Q H 0.4755 0.2795 0.6775 0.160 Uiso 1 1 d G . . . .
H00R H 0.5211 0.3096 0.7428 0.160 Uiso 1 1 d G . . . .
C00A C 0.3024(8) 0.7115(4) 0.5429(3) 0.0520(14) Uani 1 1 d . . . . .
C00B C 0.1238(8) 0.2709(4) 0.5183(3) 0.0519(14) Uani 1 1 d . . . . .
C00C C 0.2709(8) 0.7366(5) 0.6115(3) 0.0583(15) Uani 1 1 d . . . . .
C00D C 0.0670(8) 0.3033(4) 0.5837(3) 0.0563(15) Uani 1 1 d . . . . .
H00D H 0.0184 0.2558 0.6121 0.068 Uiso 1 1 calc R . . . .
C00E C 0.3507(8) 0.7874(5) 0.4981(4) 0.0601(16) Uani 1 1 d . . . . .
H00E H 0.3757 0.7723 0.4531 0.072 Uiso 1 1 calc R . . . .
C00F C 0.2158(9) 0.6635(5) 0.6597(3) 0.0606(16) Uani 1 1 d . . . . .
H00F H 0.1979 0.6860 0.7040 0.073 Uiso 1 1 calc R . . . .
C00G C 0.2177(8) 0.3020(5) 0.4035(3) 0.0577(15) Uani 1 1 d . . . . .
H00G H 0.2524 0.3461 0.3699 0.069 Uiso 1 1 calc R . . . .
C00H C 0.1289(9) 0.1676(4) 0.5046(4) 0.0665(18) Uani 1 1 d . . . . .
H00H H 0.0981 0.1226 0.5381 0.080 Uiso 1 1 calc R . . . .
C00I C 0.2246(9) 0.2011(5) 0.3914(4) 0.0664(18) Uani 1 1 d . . . . .
H00I H 0.2599 0.1778 0.3493 0.080 Uiso 1 1 calc R . . . .
C00J C 0.1389(10) 0.5010(5) 0.7046(3) 0.0643(17) Uani 1 1 d . . . . .
H00C H 0.2496 0.4686 0.7259 0.077 Uiso 1 1 calc R . . . .
H00J H 0.0802 0.5377 0.7399 0.077 Uiso 1 1 calc R . . . .
C00K C 0.3610(10) 0.8859(5) 0.5214(5) 0.0751(19) Uani 1 1 d . . . . .
H00K H 0.3886 0.9363 0.4910 0.090 Uiso 1 1 calc R . . . .
C00L C 0.1786(9) 0.1331(5) 0.4422(4) 0.0687(18) Uani 1 1 d . . . . .
H00L H 0.1818 0.0650 0.4337 0.082 Uiso 1 1 calc R . . . .
C00M C 0.0067(9) 0.4253(5) 0.6715(3) 0.0648(17) Uani 1 1 d . . . . .
H00M H -0.0017 0.3683 0.7018 0.078 Uiso 1 1 calc R . . . .
H00N H -0.1165 0.4540 0.6627 0.078 Uiso 1 1 calc R . . . .
C00N C 0.2843(10) 0.8370(5) 0.6323(4) 0.075(2) Uani 1 1 d . . . . .
H00O H 0.2608 0.8540 0.6772 0.090 Uiso 1 1 calc R . . . .
C00O C 0.3310(11) 0.9093(5) 0.5882(5) 0.083(2) Uani 1 1 d . . . . .
H00P H 0.3427 0.9750 0.6033 0.100 Uiso 1 1 calc R . . . .
O00P O 0.6673(14) 0.5178(6) 0.7475(5) 0.164(4) Uani 1 1 d . . . . .
O00Q O 0.6222(17) 0.6857(7) 0.7598(5) 0.182(4) Uani 1 1 d . . . . .
O00R O 0.5186(17) 0.5795(7) 0.8357(5) 0.195(5) Uani 1 1 d . . . . .
O1 O 0.8233(18) 0.6073(11) 0.8299(8) 0.254(7) Uani 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
Mn01 O003 2.495(4) 3_566 ?
Mn01 O003 1.891(4) . ?
Mn01 O004 1.875(4) . ?
Mn01 O005 2.205(4) . ?
Mn01 N006 1.968(5) . ?
Mn01 N007 1.970(5) . ?
Cl00 O00P 1.380(7) . ?
Cl00 O00Q 1.389(8) . ?
Cl00 O00R 1.381(8) . ?
Cl00 O1 1.327(10) . ?
O003 Mn01 2.495(4) 3_566 ?
O003 C008 1.343(7) . ?
O004 C00A 1.338(7) . ?
O005 H00A 0.8806 . ?
O005 H00B 0.8801 . ?
N006 C00D 1.291(8) . ?
N006 C00M 1.481(7) . ?
N007 C00F 1.288(8) . ?
N007 C00J 1.502(8) . ?
C008 C00B 1.422(8) . ?
C008 C00G 1.396(8) . ?
O009 H00Q 0.8499 . ?
O009 H00R 0.8500 . ?
C00A C00C 1.411(9) . ?
C00A C00E 1.402(8) . ?
C00B C00D 1.435(9) . ?
C00B C00H 1.413(8) . ?
C00C C00F 1.436(9) . ?
C00C C00N 1.409(9) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00K 1.396(9) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00I 1.377(9) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.372(10) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.405(10) . ?
C00J H00C 0.9700 . ?
C00J H00J 0.9700 . ?
C00J C00M 1.500(9) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.370(11) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9700 . ?
C00M H00N 0.9700 . ?
C00N H00O 0.9300 . ?
C00N C00O 1.357(11) . ?
C00O H00P 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
O003 Mn01 O003 80.90(15) . 3_566 ?
O003 Mn01 O005 94.44(17) . . ?
O003 Mn01 N006 90.35(18) . . ?
O003 Mn01 N007 168.78(19) . . ?
O004 Mn01 O003 92.68(15) . 3_566 ?
O004 Mn01 O003 94.51(16) . . ?
O004 Mn01 O005 93.05(17) . . ?
O004 Mn01 N006 174.63(17) . . ?
O004 Mn01 N007 92.08(18) . . ?
O005 Mn01 O003 172.88(14) . 3_566 ?
N006 Mn01 O003 85.83(16) . 3_566 ?
N006 Mn01 O005 88.84(18) . . ?
N006 Mn01 N007 82.76(19) . . ?
N007 Mn01 O003 89.75(17) . 3_566 ?
N007 Mn01 O005 94.26(19) . . ?
O00P Cl00 O00Q 111.9(6) . . ?
O00P Cl00 O00R 109.4(6) . . ?
O00R Cl00 O00Q 106.8(7) . . ?
O1 Cl00 O00P 110.7(8) . . ?
O1 Cl00 O00Q 106.3(9) . . ?
O1 Cl00 O00R 111.6(10) . . ?
Mn01 O003 Mn01 99.10(15) . 3_566 ?
C008 O003 Mn01 122.5(3) . . ?
C008 O003 Mn01 113.0(3) . 3_566 ?
C00A O004 Mn01 128.9(4) . . ?
Mn01 O005 H00A 111.1 . . ?
Mn01 O005 H00B 110.9 . . ?
H00A O005 H00B 102.8 . . ?
C00D N006 Mn01 125.1(4) . . ?
C00D N006 C00M 122.4(5) . . ?
C00M N006 Mn01 112.5(4) . . ?
C00F N007 Mn01 125.2(4) . . ?
C00F N007 C00J 121.0(5) . . ?
C00J N007 Mn01 113.7(4) . . ?
O003 C008 C00B 122.8(5) . . ?
O003 C008 C00G 118.9(5) . . ?
C00G C008 C00B 118.3(5) . . ?
H00Q O009 H00R 104.5 . . ?
O004 C00A C00C 123.6(5) . . ?
O004 C00A C00E 117.8(5) . . ?
C00E C00A C00C 118.6(6) . . ?
C008 C00B C00D 121.9(5) . . ?
C00H C00B C008 119.4(6) . . ?
C00H C00B C00D 118.6(6) . . ?
C00A C00C C00F 121.9(5) . . ?
C00N C00C C00A 119.2(6) . . ?
C00N C00C C00F 118.8(6) . . ?
N006 C00D C00B 124.3(5) . . ?
N006 C00D H00D 117.9 . . ?
C00B C00D H00D 117.9 . . ?
C00A C00E H00E 120.1 . . ?
C00K C00E C00A 119.9(7) . . ?
C00K C00E H00E 120.1 . . ?
N007 C00F C00C 126.8(6) . . ?
N007 C00F H00F 116.6 . . ?
C00C C00F H00F 116.6 . . ?
C008 C00G H00G 119.4 . . ?
C00I C00G C008 121.3(6) . . ?
C00I C00G H00G 119.4 . . ?
C00B C00H H00H 119.7 . . ?
C00L C00H C00B 120.7(6) . . ?
C00L C00H H00H 119.7 . . ?
C00G C00I H00I 119.8 . . ?
C00G C00I C00L 120.3(6) . . ?
C00L C00I H00I 119.8 . . ?
N007 C00J H00C 110.4 . . ?
N007 C00J H00J 110.4 . . ?
H00C C00J H00J 108.6 . . ?
C00M C00J N007 106.7(5) . . ?
C00M C00J H00C 110.4 . . ?
C00M C00J H00J 110.4 . . ?
C00E C00K H00K 119.5 . . ?
C00O C00K C00E 121.0(7) . . ?
C00O C00K H00K 119.5 . . ?
C00H C00L C00I 119.7(6) . . ?
C00H C00L H00L 120.1 . . ?
C00I C00L H00L 120.1 . . ?
N006 C00M C00J 107.8(5) . . ?
N006 C00M H00M 110.1 . . ?
N006 C00M H00N 110.1 . . ?
C00J C00M H00M 110.1 . . ?
C00J C00M H00N 110.1 . . ?
H00M C00M H00N 108.5 . . ?
C00C C00N H00O 119.4 . . ?
C00O C00N C00C 121.2(7) . . ?
C00O C00N H00O 119.4 . . ?
C00K C00O H00P 119.9 . . ?
C00N C00O C00K 120.1(7) . . ?
C00N C00O H00P 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_sjp-n-11_auto
_database_code_depnum_ccdc_archive 'CCDC 2242835'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C16 H18 Mn N2 O4), C32 H32 Mn2 N4 O6, 4(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C68 H72 F12 Mn4 N8 O28 S4'
_chemical_formula_weight         2025.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C H N O Mn '
_chemical_oxdiff_usercomment     'LIGHT BROWN PLATE'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.65610(10)
_cell_length_b                   21.2356(2)
_cell_length_c                   14.03270(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.3410(10)
_cell_angle_gamma                90
_cell_volume                     4044.52(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.3620
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   0.324
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    6.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.580
_diffrn_reflns_theta_min         3.792
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -2.00   0.50    0.17    --  -38.50 120.00-111.00  164
  2  ω   -107.00 -21.00   0.50    0.17    --  -38.50 154.00  47.00  172
  3  ω     43.00 103.00   0.50    0.17    --   49.56-154.00   7.00  120
  4  ω     37.00  62.00   0.50    0.17    --   49.56-120.00 165.00   50
  5  ω     84.00 110.00   0.50    0.29    --  111.00-154.00   7.00   52
  6  ω    100.00 152.00   0.50    0.29    --  111.00 120.00-111.00  104
  7  ω     91.00 123.00   0.50    0.29    --  111.00 154.00  47.00   64
  8  ω     73.00 109.00   0.50    0.29    --  111.00-120.00 165.00   72
  9  ω    -49.00  24.00   0.50    0.17    --  -38.50  57.00   0.00  146
 10  ω   -102.00 -20.00   0.50    0.17    --  -38.50 -71.00  65.87  164
 11  ω     51.00 116.00   0.50    0.17    --   49.56  37.00  90.00  130
 12  ω     98.00 164.00   0.50    0.29    --  111.00  61.00-120.00  132
 13  ω     53.00 106.00   0.50    0.29    --  111.00 -94.00-180.00  106
 14  ω    112.00 176.00   0.50    0.29    --  111.00  30.00  60.00  128
 15  ω     95.00 121.00   0.50    0.29    --  111.00 -61.00 120.00   52
 16  ω    140.00 173.00   0.50    0.29    --  111.00  45.00   0.00   66
 17  ω     43.00 104.00   0.50    0.29    --  111.00 -94.00 -30.00  122
 18  ω     45.00 113.00   0.50    0.29    --  111.00 -30.00  90.00  136
 19  ω     70.00 109.00   0.50    0.29    --  111.00-111.00 -30.00   78
 20  ω    105.00 144.00   0.50    0.29    --  111.00  15.00   0.00   78
 21  ω     59.00 114.00   0.50    0.29    --  111.00 -30.00-180.00  110
 22  ω     68.00 104.00   0.50    0.29    --  111.00 -94.00-150.00   72
 23  ω     48.00  87.00   0.50    0.29    --  111.00 -61.00 120.00   78
 24  ω     84.00 109.00   0.50    0.29    --  111.00-111.00-150.00   50
 25  ω     65.00 123.00   0.50    0.29    --  111.00 -61.00 -60.00  116
 26  ω     63.00  97.00   0.50    0.29    --  111.00 -94.00  60.00   68
 27  ω     83.00 109.00   0.50    0.29    --  111.00-111.00 -90.00   52
 28  ω    115.00 176.00   0.50    0.29    --  111.00  77.00 150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0397062000
_diffrn_orient_matrix_UB_12      -0.0641391000
_diffrn_orient_matrix_UB_13      -0.0382711000
_diffrn_orient_matrix_UB_21      0.0911729000
_diffrn_orient_matrix_UB_22      -0.0328699000
_diffrn_orient_matrix_UB_23      0.0522462000
_diffrn_orient_matrix_UB_31      -0.0547402000
_diffrn_orient_matrix_UB_32      -0.0082293000
_diffrn_orient_matrix_UB_33      0.0894835000
_diffrn_oxdiff_digest_frames     
;
01d74188cd3916469fbe835c73cc0534b500042c976
;
_diffrn_oxdiff_digest_hkl        
;
011302786935d1fa32d7b6147bc3645fa0fe24
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8105
_reflns_number_total             8636
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00131(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8636
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+3.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Mn2-H7A \\sim Mn2-H7B
 with sigma of 0.02
 Mn1-H4A \\sim Mn1-H4B
 with sigma of 0.02
3.a Free rotating group:
 O4(H4A,H4B), O7(H7A,H7B), O8(H8C,H8D)
3.b Rotating group:
 O3(H3A)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C24(H24A,H24B), C25(H25A,H25B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C15(H15), C13(H13), C10(H10), C14(H14), C4(H4), C7(H7),
 C16(H16), C2(H2), C19(H19), C23(H23), C21(H21), C30(H30), C26(H26), C29(H29),
 C20(H20), C18(H18), C28(H28), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53028(2) 0.59136(2) 0.38777(2) 0.00741(8) Uani 1 1 d D . . . .
O3 O 0.49481(11) 0.61425(7) 0.23078(10) 0.0126(3) Uani 1 1 d . . . . .
H3A H 0.465975 0.650824 0.224631 0.019 Uiso 1 1 d R U . . .
O4 O 0.57862(11) 0.57210(7) 0.53987(10) 0.0159(3) Uani 1 1 d G . . . .
H4A H 0.582206 0.535278 0.567215 0.024 Uiso 1 1 d DG U . . .
H4B H 0.586258 0.598700 0.587258 0.024 Uiso 1 1 d DG U . . .
O2 O 0.59710(9) 0.51771(6) 0.35667(9) 0.0103(3) Uani 1 1 d . . . . .
O1 O 0.40862(10) 0.54916(6) 0.39065(10) 0.0119(3) Uani 1 1 d . . . . .
N00F N 0.47196(12) 0.67380(7) 0.41744(11) 0.0104(3) Uani 1 1 d . . . . .
N00G N 0.65049(12) 0.64371(7) 0.38472(11) 0.0099(3) Uani 1 1 d . . . . .
C9 C 0.62951(15) 0.71174(9) 0.37985(14) 0.0126(4) Uani 1 1 d . . . . .
H9A H 0.609439 0.724653 0.312740 0.015 Uiso 1 1 calc R U . . .
H9B H 0.688799 0.736047 0.404562 0.015 Uiso 1 1 calc R U . . .
C5 C 0.20393(15) 0.66307(10) 0.37375(15) 0.0159(4) Uani 1 1 d . . . . .
H5 H 0.192365 0.707056 0.377733 0.019 Uiso 1 1 calc R U . . .
C11 C 0.76403(14) 0.55595(9) 0.39325(13) 0.0112(4) Uani 1 1 d . . . . .
C3 C 0.14264(15) 0.55836(10) 0.34987(15) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.088472 0.530324 0.337828 0.020 Uiso 1 1 calc R U . . .
C15 C 0.89554(14) 0.47814(10) 0.41333(14) 0.0144(4) Uani 1 1 d . . . . .
H15 H 0.963557 0.468124 0.425700 0.017 Uiso 1 1 calc R U . . .
C13 C 0.72607(14) 0.44451(9) 0.38051(14) 0.0125(4) Uani 1 1 d . . . . .
H13 H 0.679342 0.411371 0.370496 0.015 Uiso 1 1 calc R U . . .
C10 C 0.73877(14) 0.62207(9) 0.39031(13) 0.0109(4) Uani 1 1 d . . . . .
H10 H 0.791201 0.651635 0.392686 0.013 Uiso 1 1 calc R U . . .
C12 C 0.69351(13) 0.50718(9) 0.37723(13) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.31895(13) 0.57477(9) 0.37977(13) 0.0097(3) Uani 1 1 d . . . . .
C6 C 0.30208(14) 0.64044(9) 0.38672(14) 0.0119(4) Uani 1 1 d . . . . .
C8 C 0.54615(15) 0.72366(9) 0.44146(15) 0.0135(4) Uani 1 1 d . . . . .
H8A H 0.571177 0.721807 0.510360 0.016 Uiso 1 1 calc R U . . .
H8B H 0.516764 0.765715 0.427408 0.016 Uiso 1 1 calc R U . . .
C14 C 0.82510(14) 0.43028(10) 0.39809(14) 0.0140(4) Uani 1 1 d . . . . .
H14 H 0.845638 0.387512 0.399852 0.017 Uiso 1 1 calc R U . . .
C4 C 0.12525(15) 0.62315(11) 0.35562(15) 0.0185(4) Uani 1 1 d . . . . .
H4 H 0.059924 0.639186 0.347091 0.022 Uiso 1 1 calc R U . . .
C7 C 0.37920(15) 0.68603(9) 0.40881(14) 0.0133(4) Uani 1 1 d . . . . .
H7 H 0.360102 0.728457 0.417704 0.016 Uiso 1 1 calc R U . . .
C16 C 0.86487(14) 0.54001(10) 0.41013(14) 0.0134(4) Uani 1 1 d . . . . .
H16 H 0.912568 0.572629 0.419485 0.016 Uiso 1 1 calc R U . . .
C2 C 0.23744(15) 0.53455(10) 0.36145(14) 0.0137(4) Uani 1 1 d . . . . .
H2 H 0.247545 0.490436 0.356951 0.016 Uiso 1 1 calc R U . . .
Mn2 Mn 0.45275(2) 0.46081(2) 0.08450(2) 0.00757(8) Uani 1 1 d D . . . .
O7 O 0.50203(11) 0.43494(7) 0.23124(10) 0.0136(3) Uani 1 1 d G . . . .
H7A H 0.528171 0.460750 0.274992 0.020 Uiso 1 1 d DG U . . .
H7B H 0.472519 0.406736 0.262885 0.020 Uiso 1 1 d DG U . . .
O6 O 0.37793(10) 0.52999(6) 0.11916(10) 0.0108(3) Uani 1 1 d . . . . .
O5 O 0.57026(9) 0.50814(6) 0.07682(9) 0.0093(3) Uani 1 1 d . . . . .
N00K N 0.33649(12) 0.40471(8) 0.07400(12) 0.0115(3) Uani 1 1 d . . . . .
N00J N 0.51831(12) 0.38395(7) 0.04198(11) 0.0107(3) Uani 1 1 d . . . . .
C19 C 0.14067(15) 0.60574(11) 0.12222(15) 0.0180(4) Uani 1 1 d . . . . .
H19 H 0.115662 0.646911 0.130332 0.022 Uiso 1 1 calc R U . . .
C23 C 0.24668(15) 0.42171(10) 0.08006(14) 0.0139(4) Uani 1 1 d . . . . .
H23 H 0.197574 0.389863 0.072546 0.017 Uiso 1 1 calc R U . . .
C24 C 0.36029(15) 0.33805(9) 0.05675(15) 0.0143(4) Uani 1 1 d . . . . .
H24A H 0.302957 0.316646 0.021377 0.017 Uiso 1 1 calc R U . . .
H24B H 0.377338 0.315934 0.118460 0.017 Uiso 1 1 calc R U . . .
C21 C 0.11197(15) 0.49616(11) 0.09248(15) 0.0199(4) Uani 1 1 d . . . . .
H21 H 0.067410 0.461934 0.081088 0.024 Uiso 1 1 calc R U . . .
C30 C 0.82909(15) 0.50399(11) 0.16977(14) 0.0167(4) Uani 1 1 d . . . . .
H30 H 0.878558 0.532439 0.196095 0.020 Uiso 1 1 calc R U . . .
C26 C 0.61173(15) 0.37417(9) 0.05438(14) 0.0134(4) Uani 1 1 d . . . . .
H26 H 0.635392 0.334489 0.035636 0.016 Uiso 1 1 calc R U . . .
C29 C 0.85315(15) 0.44099(11) 0.15561(15) 0.0184(4) Uani 1 1 d . . . . .
H29 H 0.918898 0.426741 0.171278 0.022 Uiso 1 1 calc R U . . .
C25 C 0.44779(15) 0.33716(9) -0.00221(15) 0.0149(4) Uani 1 1 d . . . . .
H25A H 0.478209 0.294798 -0.000576 0.018 Uiso 1 1 calc R U . . .
H25B H 0.426412 0.348419 -0.069765 0.018 Uiso 1 1 calc R U . . .
C20 C 0.07553(15) 0.55547(12) 0.10399(16) 0.0218(5) Uani 1 1 d . . . . .
H20 H 0.006424 0.562306 0.099582 0.026 Uiso 1 1 calc R U . . .
C22 C 0.21474(15) 0.48471(10) 0.09719(14) 0.0138(4) Uani 1 1 d . . . . .
C32 C 0.65990(14) 0.48403(9) 0.10693(13) 0.0102(4) Uani 1 1 d . . . . .
C27 C 0.68302(15) 0.41977(9) 0.09503(13) 0.0119(4) Uani 1 1 d . . . . .
C18 C 0.24168(15) 0.59612(10) 0.12862(14) 0.0133(4) Uani 1 1 d . . . . .
H18 H 0.285167 0.630691 0.142107 0.016 Uiso 1 1 calc R U . . .
C28 C 0.78095(15) 0.39969(10) 0.11882(15) 0.0164(4) Uani 1 1 d . . . . .
H28 H 0.797502 0.356868 0.109307 0.020 Uiso 1 1 calc R U . . .
C17 C 0.28028(14) 0.53604(9) 0.11542(13) 0.0110(4) Uani 1 1 d . . . . .
C31 C 0.73352(14) 0.52537(10) 0.14568(14) 0.0128(4) Uani 1 1 d . . . . .
H31 H 0.718023 0.568319 0.155556 0.015 Uiso 1 1 calc R U . . .
S2 S 0.34084(4) 0.77549(2) 0.16281(4) 0.01795(12) Uani 1 1 d . . . . .
F1 F 0.4751(2) 0.85823(13) 0.21637(18) 0.0872(9) Uani 1 1 d . . . . .
F3 F 0.46820(14) 0.83372(9) 0.06869(15) 0.0492(5) Uani 1 1 d . . . . .
F2 F 0.35675(19) 0.89300(8) 0.11646(17) 0.0680(7) Uani 1 1 d . . . . .
O11 O 0.28490(15) 0.76374(12) 0.07248(15) 0.0441(5) Uani 1 1 d . . . . .
O10 O 0.28466(13) 0.79572(10) 0.23833(13) 0.0324(4) Uani 1 1 d . . . . .
O9 O 0.41473(16) 0.72958(9) 0.19223(18) 0.0469(6) Uani 1 1 d . . . . .
C34 C 0.4145(2) 0.84376(12) 0.1409(2) 0.0331(6) Uani 1 1 d . . . . .
S1 S 0.60225(4) 0.19615(2) 0.33988(4) 0.01503(11) Uani 1 1 d . . . . .
F4 F 0.70864(16) 0.29448(9) 0.39363(14) 0.0557(6) Uani 1 1 d . . . . .
F6 F 0.69016(13) 0.27988(9) 0.24113(12) 0.0435(4) Uani 1 1 d . . . . .
F5 F 0.78853(10) 0.22094(9) 0.33075(11) 0.0375(4) Uani 1 1 d . . . . .
O13 O 0.51589(14) 0.23484(9) 0.32741(17) 0.0406(5) Uani 1 1 d . . . . .
O14 O 0.60948(14) 0.15121(9) 0.26518(14) 0.0358(4) Uani 1 1 d . . . . .
O12 O 0.62621(14) 0.17322(9) 0.43577(13) 0.0324(4) Uani 1 1 d . . . . .
C33 C 0.70200(18) 0.25080(11) 0.32547(16) 0.0231(5) Uani 1 1 d . . . . .
O8 O 0.40460(11) 0.34072(7) 0.31292(11) 0.0174(3) Uani 1 1 d G . . . .
H8C H 0.441192 0.307066 0.318819 0.026 Uiso 1 1 d G U . . .
H8D H 0.345106 0.326537 0.298152 0.026 Uiso 1 1 d G U . . .
H3B H 0.464(3) 0.5896(16) 0.197(2) 0.039(9) 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
Mn1 O3 2.2557(14) . ?
Mn1 O4 2.2016(14) . ?
Mn1 O2 1.8861(14) . ?
Mn1 O1 1.8920(14) . ?
Mn1 N00F 1.9862(16) . ?
Mn1 N00G 1.9869(16) . ?
O3 H3A 0.8708 . ?
O3 H3B 0.80(4) . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8700 . ?
O2 C12 1.335(2) . ?
O1 C1 1.333(2) . ?
N00F C8 1.478(2) . ?
N00F C7 1.286(3) . ?
N00G C9 1.473(2) . ?
N00G C10 1.284(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.525(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(3) . ?
C5 C4 1.370(3) . ?
C11 C10 1.445(3) . ?
C11 C12 1.415(3) . ?
C11 C16 1.412(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C2 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(3) . ?
C15 C16 1.378(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.402(3) . ?
C13 C14 1.381(3) . ?
C10 H10 0.9500 . ?
C1 C6 1.419(3) . ?
C1 C2 1.404(3) . ?
C6 C7 1.439(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C2 H2 0.9500 . ?
Mn2 O7 2.1653(14) . ?
Mn2 O6 1.8837(14) . ?
Mn2 O5 2.3453(13) 3_665 ?
Mn2 O5 1.9066(13) . ?
Mn2 N00K 1.9773(16) . ?
Mn2 N00J 1.9849(16) . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8706 . ?
O6 C17 1.335(2) . ?
O5 C32 1.351(2) . ?
N00K C23 1.290(3) . ?
N00K C24 1.478(2) . ?
N00J C26 1.285(3) . ?
N00J C25 1.472(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C18 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.436(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.370(3) . ?
C21 C22 1.419(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.397(3) . ?
C30 C31 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.445(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C20 H20 0.9500 . ?
C22 C17 1.416(3) . ?
C32 C27 1.415(3) . ?
C32 C31 1.399(3) . ?
C27 C28 1.408(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(3) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
S2 O11 1.428(2) . ?
S2 O10 1.4407(19) . ?
S2 O9 1.4308(19) . ?
S2 C34 1.810(3) . ?
F1 C34 1.307(4) . ?
F3 C34 1.332(3) . ?
F2 C34 1.331(3) . ?
S1 O13 1.4321(18) . ?
S1 O14 1.4291(18) . ?
S1 O12 1.4343(18) . ?
S1 C33 1.818(2) . ?
F4 C33 1.328(3) . ?
F6 C33 1.329(3) . ?
F5 C33 1.336(3) . ?
O8 H8C 0.8707 . ?
O8 H8D 0.8699 . ?

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 Mn1 O3 174.77(6) . . ?
O2 Mn1 O3 90.57(6) . . ?
O2 Mn1 O4 88.24(6) . . ?
O2 Mn1 O1 93.47(6) . . ?
O2 Mn1 N00F 174.14(6) . . ?
O2 Mn1 N00G 92.12(6) . . ?
O1 Mn1 O3 91.64(6) . . ?
O1 Mn1 O4 93.51(6) . . ?
O1 Mn1 N00F 92.27(6) . . ?
O1 Mn1 N00G 174.26(6) . . ?
N00F Mn1 O3 88.11(6) . . ?
N00F Mn1 O4 92.56(6) . . ?
N00F Mn1 N00G 82.12(7) . . ?
N00G Mn1 O3 86.98(6) . . ?
N00G Mn1 O4 87.98(6) . . ?
Mn1 O3 H3A 109.6 . . ?
Mn1 O3 H3B 119(2) . . ?
H3A O3 H3B 108.7 . . ?
Mn1 O4 H4A 126.2 . . ?
Mn1 O4 H4B 128.2 . . ?
H4A O4 H4B 104.5 . . ?
C12 O2 Mn1 125.42(12) . . ?
C1 O1 Mn1 127.01(12) . . ?
C8 N00F Mn1 113.48(12) . . ?
C7 N00F Mn1 124.89(14) . . ?
C7 N00F C8 121.33(16) . . ?
C9 N00G Mn1 113.13(12) . . ?
C10 N00G Mn1 124.80(13) . . ?
C10 N00G C9 122.01(16) . . ?
N00G C9 H9A 110.4 . . ?
N00G C9 H9B 110.4 . . ?
N00G C9 C8 106.86(15) . . ?
H9A C9 H9B 108.6 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.70(19) . . ?
C12 C11 C10 123.40(17) . . ?
C16 C11 C10 117.56(17) . . ?
C16 C11 C12 119.01(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.08(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 120.95(18) . . ?
N00G C10 C11 124.65(17) . . ?
N00G C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
O2 C12 C11 123.31(17) . . ?
O2 C12 C13 117.88(17) . . ?
C13 C12 C11 118.79(17) . . ?
O1 C1 C6 123.18(17) . . ?
O1 C1 C2 118.20(17) . . ?
C2 C1 C6 118.62(17) . . ?
C5 C6 C1 118.90(18) . . ?
C5 C6 C7 117.33(18) . . ?
C1 C6 C7 123.75(18) . . ?
N00F C8 C9 106.71(15) . . ?
N00F C8 H8A 110.4 . . ?
N00F C8 H8B 110.4 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.75(19) . . ?
C13 C14 H14 119.6 . . ?
C5 C4 C3 118.96(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N00F C7 C6 125.06(18) . . ?
N00F C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.41(18) . . ?
C15 C16 H16 119.3 . . ?
C3 C2 C1 120.81(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
O7 Mn2 O5 169.61(5) . 3_665 ?
O6 Mn2 O7 94.18(6) . . ?
O6 Mn2 O5 90.65(5) . 3_665 ?
O6 Mn2 O5 95.02(6) . . ?
O6 Mn2 N00K 92.01(6) . . ?
O6 Mn2 N00J 173.96(6) . . ?
O5 Mn2 O7 90.71(6) . . ?
O5 Mn2 O5 79.70(6) . 3_665 ?
O5 Mn2 N00K 170.84(6) . . ?
O5 Mn2 N00J 90.35(6) . . ?
N00K Mn2 O7 94.63(6) . . ?
N00K Mn2 O5 94.39(6) . 3_665 ?
N00K Mn2 N00J 82.37(7) . . ?
N00J Mn2 O7 88.51(6) . . ?
N00J Mn2 O5 87.58(6) . 3_665 ?
Mn2 O7 H7A 124.9 . . ?
Mn2 O7 H7B 123.2 . . ?
H7A O7 H7B 104.5 . . ?
C17 O6 Mn2 129.27(12) . . ?
Mn2 O5 Mn2 100.30(6) . 3_665 ?
C32 O5 Mn2 121.45(12) . . ?
C32 O5 Mn2 115.38(10) . 3_665 ?
C23 N00K Mn2 126.00(14) . . ?
C23 N00K C24 120.42(17) . . ?
C24 N00K Mn2 113.57(12) . . ?
C26 N00J Mn2 124.48(14) . . ?
C26 N00J C25 122.77(17) . . ?
C25 N00J Mn2 112.70(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
N00K C23 H23 117.3 . . ?
N00K C23 C22 125.47(18) . . ?
C22 C23 H23 117.3 . . ?
N00K C24 H24A 110.2 . . ?
N00K C24 H24B 110.2 . . ?
N00K C24 C25 107.46(15) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
N00J C26 H26 118.0 . . ?
N00J C26 C27 124.09(18) . . ?
C27 C26 H26 118.0 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.57(19) . . ?
C28 C29 H29 120.2 . . ?
N00J C25 C24 106.15(15) . . ?
N00J C25 H25A 110.5 . . ?
N00J C25 H25B 110.5 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.50(19) . . ?
C21 C20 H20 120.3 . . ?
C21 C22 C23 117.98(19) . . ?
C17 C22 C23 123.38(18) . . ?
C17 C22 C21 118.61(19) . . ?
O5 C32 C27 122.35(17) . . ?
O5 C32 C31 118.12(17) . . ?
C31 C32 C27 119.41(18) . . ?
C32 C27 C26 122.92(18) . . ?
C28 C27 C26 118.13(18) . . ?
C28 C27 C32 118.85(19) . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.77(19) . . ?
C17 C18 H18 119.6 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O6 C17 C22 122.80(18) . . ?
O6 C17 C18 118.13(17) . . ?
C18 C17 C22 119.06(18) . . ?
C30 C31 C32 120.38(19) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O11 S2 O10 115.40(12) . . ?
O11 S2 O9 115.35(15) . . ?
O11 S2 C34 104.01(14) . . ?
O10 S2 C34 103.71(12) . . ?
O9 S2 O10 114.00(13) . . ?
O9 S2 C34 101.98(13) . . ?
F1 C34 S2 111.4(2) . . ?
F1 C34 F3 107.5(3) . . ?
F1 C34 F2 109.2(3) . . ?
F3 C34 S2 111.35(18) . . ?
F2 C34 S2 110.4(2) . . ?
F2 C34 F3 106.8(2) . . ?
O13 S1 O12 114.14(12) . . ?
O13 S1 C33 103.72(12) . . ?
O14 S1 O13 114.60(13) . . ?
O14 S1 O12 115.74(13) . . ?
O14 S1 C33 103.38(11) . . ?
O12 S1 C33 103.00(11) . . ?
F4 C33 S1 110.99(15) . . ?
F4 C33 F6 108.0(2) . . ?
F4 C33 F5 107.6(2) . . ?
F6 C33 S1 112.14(17) . . ?
F6 C33 F5 106.85(18) . . ?
F5 C33 S1 111.10(16) . . ?
H8C O8 H8D 104.4 . . ?

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
Mn1 O2 C12 C11 -23.6(2) . . . . ?
Mn1 O2 C12 C13 158.06(13) . . . . ?
Mn1 O1 C1 C6 -15.5(3) . . . . ?
Mn1 O1 C1 C2 165.08(13) . . . . ?
Mn1 N00F C8 C9 34.78(18) . . . . ?
Mn1 N00F C7 C6 7.4(3) . . . . ?
Mn1 N00G C9 C8 36.92(18) . . . . ?
Mn1 N00G C10 C11 4.4(3) . . . . ?
O3 Mn1 O2 C12 114.79(14) . . . . ?
O3 Mn1 O1 C1 -66.96(15) . . . . ?
O4 Mn1 O2 C12 -60.12(14) . . . . ?
O4 Mn1 O1 C1 113.92(15) . . . . ?
O2 Mn1 O1 C1 -157.63(15) . . . . ?
O1 Mn1 O2 C12 -153.54(14) . . . . ?
O1 C1 C6 C5 179.83(17) . . . . ?
O1 C1 C6 C7 -1.8(3) . . . . ?
O1 C1 C2 C3 179.76(17) . . . . ?
N00F Mn1 O1 C1 21.21(15) . . . . ?
N00G Mn1 O2 C12 27.79(15) . . . . ?
N00G C9 C8 N00F -44.8(2) . . . . ?
C9 N00G C10 C11 -178.62(17) . . . . ?
C5 C6 C7 N00F -175.96(19) . . . . ?
C10 N00G C9 C8 -140.43(18) . . . . ?
C10 C11 C12 O2 0.9(3) . . . . ?
C10 C11 C12 C13 179.18(17) . . . . ?
C10 C11 C16 C15 -179.49(18) . . . . ?
C12 C11 C10 N00G 8.9(3) . . . . ?
C12 C11 C16 C15 -1.4(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C1 C6 C7 N00F 5.7(3) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C8 N00F C7 C6 -179.27(18) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C14 C13 C12 O2 177.76(17) . . . . ?
C14 C13 C12 C11 -0.6(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 -177.84(19) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C7 N00F C8 C9 -139.29(18) . . . . ?
C16 C11 C10 N00G -173.13(18) . . . . ?
C16 C11 C12 O2 -177.07(17) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
C16 C15 C14 C13 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C1 C6 C7 177.55(18) . . . . ?
Mn2 O6 C17 C22 10.5(3) . . . . ?
Mn2 O6 C17 C18 -168.46(13) . . . . ?
Mn2 O5 C32 C27 -85.17(18) 3_665 . . . ?
Mn2 O5 C32 C27 36.3(2) . . . . ?
Mn2 O5 C32 C31 90.76(17) 3_665 . . . ?
Mn2 O5 C32 C31 -147.75(14) . . . . ?
Mn2 N00K C23 C22 -1.1(3) . . . . ?
Mn2 N00K C24 C25 -31.92(19) . . . . ?
Mn2 N00J C26 C27 -4.6(3) . . . . ?
Mn2 N00J C25 C24 -39.24(18) . . . . ?
O7 Mn2 O6 C17 -106.55(15) . . . . ?
O5 Mn2 O6 C17 162.37(15) . . . . ?
O5 Mn2 O6 C17 82.66(15) 3_665 . . . ?
O5 C32 C27 C26 -3.2(3) . . . . ?
O5 C32 C27 C28 173.18(17) . . . . ?
O5 C32 C31 C30 -174.25(17) . . . . ?
N00K Mn2 O6 C17 -11.76(16) . . . . ?
N00K C23 C22 C21 174.0(2) . . . . ?
N00K C23 C22 C17 -3.9(3) . . . . ?
N00K C24 C25 N00J 44.5(2) . . . . ?
N00J C26 C27 C32 -13.6(3) . . . . ?
N00J C26 C27 C28 169.98(18) . . . . ?
C19 C18 C17 O6 177.75(18) . . . . ?
C19 C18 C17 C22 -1.2(3) . . . . ?
C23 N00K C24 C25 147.51(18) . . . . ?
C23 C22 C17 O6 -0.7(3) . . . . ?
C23 C22 C17 C18 178.22(18) . . . . ?
C24 N00K C23 C22 179.56(18) . . . . ?
C21 C22 C17 O6 -178.59(18) . . . . ?
C21 C22 C17 C18 0.3(3) . . . . ?
C30 C29 C28 C27 0.0(3) . . . . ?
C26 N00J C25 C24 138.27(19) . . . . ?
C26 C27 C28 C29 178.39(18) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C25 N00J C26 C27 178.20(18) . . . . ?
C20 C19 C18 C17 1.0(3) . . . . ?
C20 C21 C22 C23 -177.2(2) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C22 C21 C20 C19 -1.0(3) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
C27 C32 C31 C30 1.8(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C31 C30 C29 C28 -1.0(3) . . . . ?
C31 C32 C27 C26 -179.11(17) . . . . ?
C31 C32 C27 C28 -2.7(3) . . . . ?
O11 S2 C34 F1 -176.0(2) . . . . ?
O11 S2 C34 F3 -56.0(2) . . . . ?
O11 S2 C34 F2 62.5(2) . . . . ?
O10 S2 C34 F1 63.0(3) . . . . ?
O10 S2 C34 F3 -177.0(2) . . . . ?
O10 S2 C34 F2 -58.5(2) . . . . ?
O9 S2 C34 F1 -55.7(3) . . . . ?
O9 S2 C34 F3 64.3(2) . . . . ?
O9 S2 C34 F2 -177.2(2) . . . . ?
O13 S1 C33 F4 63.3(2) . . . . ?
O13 S1 C33 F6 -57.6(2) . . . . ?
O13 S1 C33 F5 -177.08(17) . . . . ?
O14 S1 C33 F4 -176.82(19) . . . . ?
O14 S1 C33 F6 62.3(2) . . . . ?
O14 S1 C33 F5 -57.18(19) . . . . ?
O12 S1 C33 F4 -56.0(2) . . . . ?
O12 S1 C33 F6 -176.81(18) . . . . ?
O12 S1 C33 F5 63.68(18) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.816
