# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_p-1_tw
_database_code_depnum_ccdc_archive 'CCDC 2061054'
loop_
_audit_author_name
_audit_author_address
'Youngsuk Kim'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_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         '2(C24 H24 Mn N5 O2), 4(C F3 O3 S)'
_chemical_formula_sum            'C52 H48 F12 Mn2 N10 O16 S4'
_chemical_formula_weight         1535.12
_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'
F F 0.0173 0.0100 '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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.012(2)
_cell_length_b                   15.900(3)
_cell_length_c                   19.840(4)
_cell_angle_alpha                88.44(3)
_cell_angle_beta                 77.95(3)
_cell_angle_gamma                89.88(3)
_cell_volume                     3087.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41817
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.956
_cell_measurement_theta_min      1.262
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.647
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11486
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.956
_diffrn_reflns_theta_min         1.262
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  PAL_2D
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8150
_reflns_number_total             11486
_reflns_special_details          
;
 _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       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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         0.959
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.063
_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)+(0.1297P)²+7.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2567
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.696(3)
 0.304(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Rotating group:
 O31(H31A,H31B), O62(H62A,H62B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C24(H24A,H24B), C46(H46A,H46B), C48(H48A,
 H48B), C56(H56A,H56B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C38(H38),
  C39(H39), C40(H40), C50(H50), C51(H51), C52(H52), C53(H53), C57(H57),
 C58(H58), C59(H59), C60(H60)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?


# start Validation Reply Form
_vrf_PLAT029_p-1_tw              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.938 Why?
RESPONSE: Data collected using the synchrotron radiation which has only one rotation axis
;
# end Validation Reply Form



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 0.21676(8) 0.07482(7) 0.68768(5) 0.0378(3) Uani 1 1 d . . . . .
O14 O -0.1515(4) 0.0536(3) 0.8157(2) 0.0415(10) Uani 1 1 d . . . . .
O31 O 0.3621(4) 0.0820(3) 0.6044(2) 0.0445(11) Uani 1 1 d . . . . .
H31A H 0.4164 0.0387 0.6024 0.067 Uiso 1 1 d GR . . . .
H31B H 0.4163 0.1245 0.6060 0.067 Uiso 1 1 d GR . . . .
N16 N 0.0476(5) 0.0694(3) 0.6390(3) 0.0375(11) Uani 1 1 d . . . . .
N23 N 0.1740(5) 0.2119(4) 0.6716(3) 0.0392(12) Uani 1 1 d . . . . .
N30 N 0.1963(5) -0.0629(4) 0.6751(3) 0.0432(13) Uani 1 1 d . . . . .
N1 N 0.3374(5) 0.0742(3) 0.7574(3) 0.0374(11) Uani 1 1 d . . . . .
C2 C 0.4738(6) 0.0741(4) 0.7443(3) 0.0411(15) Uani 1 1 d . . . . .
H2 H 0.5230 0.0765 0.6979 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5456(6) 0.0704(4) 0.7979(4) 0.0444(16) Uani 1 1 d . . . . .
H3 H 0.6426 0.0702 0.7874 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4781(6) 0.0673(4) 0.8639(3) 0.0406(14) Uani 1 1 d . . . . .
H4 H 0.5282 0.0645 0.8996 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3323(6) 0.0679(4) 0.8814(3) 0.0400(14) Uani 1 1 d . . . . .
C6 C 0.2504(6) 0.0673(4) 0.9486(3) 0.0425(15) Uani 1 1 d . . . . .
C7 C 0.3190(7) 0.0615(5) 1.0105(4) 0.0505(17) Uani 1 1 d . . . . .
H7A H 0.3679 0.0080 1.0100 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.2493 0.0645 1.0531 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.3836 0.1083 1.0080 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.1113(6) 0.0710(4) 0.9562(3) 0.0413(14) Uani 1 1 d . . . . .
H8 H 0.0566 0.0727 1.0014 0.050 Uiso 1 1 calc R . . . .
C9 C 0.0466(6) 0.0725(4) 0.9004(3) 0.0394(14) Uani 1 1 d . . . . .
H9 H -0.0503 0.0745 0.9083 0.047 Uiso 1 1 calc R . . . .
C10 C 0.1218(6) 0.0709(4) 0.8340(3) 0.0367(13) Uani 1 1 d . . . . .
C11 C 0.2668(5) 0.0706(4) 0.8247(3) 0.0357(13) Uani 1 1 d . . . . .
N12 N 0.0761(4) 0.0710(3) 0.7713(3) 0.0371(12) Uani 1 1 d . . . . .
C13 C -0.0559(6) 0.0618(4) 0.7665(3) 0.0396(14) Uani 1 1 d . . . . .
C15 C -0.0813(6) 0.0633(4) 0.6940(3) 0.0405(14) Uani 1 1 d . . . . .
H15A H -0.1312 0.0115 0.6875 0.049 Uiso 1 1 calc R . . . .
H15B H -0.1404 0.1118 0.6884 0.049 Uiso 1 1 calc R . . . .
C17 C 0.0484(6) 0.1477(4) 0.5961(3) 0.0416(14) Uani 1 1 d . . . . .
H17A H -0.0398 0.1533 0.5813 0.050 Uiso 1 1 calc R . . . .
H17B H 0.1220 0.1447 0.5542 0.050 Uiso 1 1 calc R . . . .
C18 C 0.0708(6) 0.2224(4) 0.6364(3) 0.0381(14) Uani 1 1 d . . . . .
C19 C -0.0014(7) 0.2961(4) 0.6395(4) 0.0447(15) Uani 1 1 d . . . . .
H19 H -0.0751 0.3016 0.6164 0.054 Uiso 1 1 calc R . . . .
C20 C 0.0327(7) 0.3620(4) 0.6760(4) 0.0468(16) Uani 1 1 d . . . . .
H20 H -0.0178 0.4128 0.6788 0.056 Uiso 1 1 calc R . . . .
C21 C 0.1421(7) 0.3534(4) 0.7089(4) 0.0435(15) Uani 1 1 d . . . . .
H21 H 0.1703 0.3988 0.7329 0.052 Uiso 1 1 calc R . . . .
C22 C 0.2079(6) 0.2775(4) 0.7055(3) 0.0423(15) Uani 1 1 d . . . . .
H22 H 0.2818 0.2711 0.7285 0.051 Uiso 1 1 calc R . . . .
C24 C 0.0653(7) -0.0068(4) 0.5962(3) 0.0431(15) Uani 1 1 d . . . . .
H24A H 0.1382 0.0032 0.5546 0.052 Uiso 1 1 calc R . . . .
H24B H -0.0206 -0.0192 0.5810 0.052 Uiso 1 1 calc R . . . .
C25 C 0.1025(6) -0.0800(5) 0.6376(3) 0.0437(15) Uani 1 1 d . . . . .
C26 C 0.0486(7) -0.1596(5) 0.6362(4) 0.0470(16) Uani 1 1 d . . . . .
H26 H -0.0192 -0.1694 0.6102 0.056 Uiso 1 1 calc R . . . .
C27 C 0.0940(8) -0.2255(5) 0.6731(4) 0.0558(18) Uani 1 1 d . . . . .
H27 H 0.0580 -0.2807 0.6727 0.067 Uiso 1 1 calc R . . . .
C28 C 0.1935(7) -0.2086(5) 0.7105(4) 0.0522(18) Uani 1 1 d . . . . .
H28 H 0.2285 -0.2524 0.7354 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2401(6) -0.1275(5) 0.7108(4) 0.0477(17) Uani 1 1 d . . . . .
H29 H 0.3065 -0.1161 0.7373 0.057 Uiso 1 1 calc R . . . .
Mn2 Mn 0.70827(8) 0.56215(6) 0.81124(5) 0.0365(2) Uani 1 1 d . . . . .
O45 O 1.1014(4) 0.5668(3) 0.7098(2) 0.0444(11) Uani 1 1 d . . . . .
O62 O 0.5495(4) 0.5585(3) 0.8876(2) 0.0417(10) Uani 1 1 d . . . . .
H62A H 0.4996 0.5147 0.8853 0.063 Uiso 1 1 d GR . . . .
H62B H 0.4956 0.6002 0.8840 0.063 Uiso 1 1 d GR . . . .
N41 N 0.6130(5) 0.5695(3) 0.7306(3) 0.0382(12) Uani 1 1 d . . . . .
N43 N 0.8670(5) 0.5666(3) 0.7366(3) 0.0379(12) Uani 1 1 d . . . . .
N47 N 0.8546(5) 0.5532(3) 0.8737(3) 0.0370(11) Uani 1 1 d . . . . .
N54 N 0.7369(5) 0.6977(3) 0.8316(3) 0.0389(12) Uani 1 1 d . . . . .
N61 N 0.7251(5) 0.4239(3) 0.8252(3) 0.0393(12) Uani 1 1 d . . . . .
C32 C 0.8439(6) 0.5722(4) 0.6695(3) 0.0393(14) Uani 1 1 d . . . . .
C33 C 0.9360(6) 0.5772(4) 0.6074(3) 0.0422(15) Uani 1 1 d . . . . .
H33 H 1.0312 0.5790 0.6066 0.051 Uiso 1 1 calc R . . . .
C34 C 0.8898(6) 0.5797(5) 0.5450(3) 0.0480(17) Uani 1 1 d . . . . .
H34 H 0.9558 0.5830 0.5030 0.058 Uiso 1 1 calc R . . . .
C35 C 0.7548(7) 0.5776(5) 0.5420(4) 0.0496(17) Uani 1 1 d . . . . .
C36 C 0.7074(8) 0.5787(6) 0.4741(4) 0.064(2) Uani 1 1 d . . . . .
H36A H 0.6433 0.5322 0.4743 0.096 Uiso 1 1 calc GR . . . .
H36B H 0.7864 0.5725 0.4361 0.096 Uiso 1 1 calc GR . . . .
H36C H 0.6618 0.6322 0.4683 0.096 Uiso 1 1 calc GR . . . .
C37 C 0.6550(6) 0.5753(4) 0.6047(3) 0.0408(14) Uani 1 1 d . . . . .
C38 C 0.5135(6) 0.5748(5) 0.6105(4) 0.0469(16) Uani 1 1 d . . . . .
H38 H 0.4775 0.5764 0.5698 0.056 Uiso 1 1 calc R . . . .
C39 C 0.4253(6) 0.5720(5) 0.6734(4) 0.0468(16) Uani 1 1 d . . . . .
H39 H 0.3294 0.5714 0.6764 0.056 Uiso 1 1 calc R . . . .
C40 C 0.4788(6) 0.5703(4) 0.7329(3) 0.0405(14) Uani 1 1 d . . . . .
H40 H 0.4177 0.5696 0.7766 0.049 Uiso 1 1 calc R . . . .
C42 C 0.7022(6) 0.5720(4) 0.6674(3) 0.0387(14) Uani 1 1 d . . . . .
C44 C 0.9940(6) 0.5622(4) 0.7523(3) 0.0390(14) Uani 1 1 d . . . . .
C46 C 0.9934(6) 0.5500(4) 0.8279(3) 0.0414(15) Uani 1 1 d . . . . .
H46A H 1.0349 0.4948 0.8351 0.050 Uiso 1 1 calc R . . . .
H46B H 1.0513 0.5940 0.8416 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8405(6) 0.6291(4) 0.9168(3) 0.0417(14) Uani 1 1 d . . . . .
H48A H 0.9218 0.6348 0.9375 0.050 Uiso 1 1 calc R . . . .
H48B H 0.7591 0.6229 0.9548 0.050 Uiso 1 1 calc R . . . .
C49 C 0.8262(6) 0.7066(4) 0.8735(3) 0.0415(14) Uani 1 1 d . . . . .
C50 C 0.8973(7) 0.7799(5) 0.8762(4) 0.0468(16) Uani 1 1 d . . . . .
H50 H 0.9626 0.7832 0.9046 0.056 Uiso 1 1 calc R . . . .
C51 C 0.8719(7) 0.8486(5) 0.8367(4) 0.0492(16) Uani 1 1 d . . . . .
H51 H 0.9198 0.9000 0.8375 0.059 Uiso 1 1 calc R . . . .
C52 C 0.7761(7) 0.8418(5) 0.7962(4) 0.0481(16) Uani 1 1 d . . . . .
H52 H 0.7544 0.8889 0.7701 0.058 Uiso 1 1 calc R . . . .
C53 C 0.7130(7) 0.7657(4) 0.7945(4) 0.0456(16) Uani 1 1 d . . . . .
H53 H 0.6490 0.7609 0.7655 0.055 Uiso 1 1 calc R . . . .
C55 C 0.7955(6) 0.4032(4) 0.8753(3) 0.0409(14) Uani 1 1 d . . . . .
C56 C 0.8221(6) 0.4751(4) 0.9183(3) 0.0413(14) Uani 1 1 d . . . . .
H56A H 0.8997 0.4612 0.9403 0.050 Uiso 1 1 calc R . . . .
H56B H 0.7406 0.4847 0.9551 0.050 Uiso 1 1 calc R . . . .
C57 C 0.8319(7) 0.3215(5) 0.8864(4) 0.0499(17) Uani 1 1 d . . . . .
H57 H 0.8813 0.3080 0.9212 0.060 Uiso 1 1 calc R . . . .
C58 C 0.7956(8) 0.2583(5) 0.8460(4) 0.0576(19) Uani 1 1 d . . . . .
H58 H 0.8183 0.2012 0.8534 0.069 Uiso 1 1 calc R . . . .
C59 C 0.7268(7) 0.2802(5) 0.7956(4) 0.0522(17) Uani 1 1 d . . . . .
H59 H 0.7022 0.2384 0.7670 0.063 Uiso 1 1 calc R . . . .
C60 C 0.6933(7) 0.3634(5) 0.7863(4) 0.0476(16) Uani 1 1 d . . . . .
H60 H 0.6459 0.3779 0.7509 0.057 Uiso 1 1 calc R . . . .
S3 S 0.28644(19) 0.71238(13) 0.90998(10) 0.0528(5) Uani 1 1 d . . . . .
F78 F 0.2767(6) 0.8446(3) 0.9865(3) 0.0840(16) Uani 1 1 d . . . . .
F79 F 0.2132(5) 0.8678(3) 0.8905(3) 0.0690(13) Uani 1 1 d . . . . .
F80 F 0.4257(5) 0.8534(4) 0.8921(4) 0.106(2) Uani 1 1 d . . . . .
O82 O 0.3180(9) 0.7030(5) 0.8370(3) 0.096(3) Uani 1 1 d . . . . .
O83 O 0.3886(5) 0.6778(3) 0.9446(3) 0.0557(13) Uani 1 1 d . . . . .
O84 O 0.1481(6) 0.6966(4) 0.9455(4) 0.0751(18) Uani 1 1 d . . . . .
C77 C 0.3017(8) 0.8250(6) 0.9200(5) 0.065(2) Uani 1 1 d . . . . .
S2 S 0.62558(17) 0.24883(13) 0.60196(10) 0.0513(5) Uani 1 1 d . . . . .
F71 F 0.6884(5) 0.1717(4) 0.4862(3) 0.0871(17) Uani 1 1 d . . . . .
F72 F 0.8401(4) 0.2598(4) 0.5025(2) 0.0715(14) Uani 1 1 d . . . . .
F73 F 0.6568(5) 0.3039(4) 0.4739(3) 0.0916(18) Uani 1 1 d . . . . .
O74 O 0.6939(5) 0.1864(4) 0.6339(3) 0.0654(15) Uani 1 1 d . . . . .
O75 O 0.4835(5) 0.2295(4) 0.6014(3) 0.0599(14) Uani 1 1 d . . . . .
O76 O 0.6482(6) 0.3348(4) 0.6195(4) 0.0711(16) Uani 1 1 d . . . . .
C70 C 0.7079(7) 0.2469(6) 0.5115(4) 0.059(2) Uani 1 1 d . . . . .
S1 S 0.64834(15) -0.07866(12) 0.60022(9) 0.0436(4) Uani 1 1 d . . . . .
F64 F 0.5166(5) -0.2196(3) 0.6398(3) 0.0761(15) Uani 1 1 d . . . . .
F65 F 0.6274(5) -0.2168(3) 0.5347(3) 0.0662(12) Uani 1 1 d . . . . .
F66 F 0.7356(4) -0.2307(3) 0.6174(2) 0.0587(11) Uani 1 1 d . . . . .
O67 O 0.5293(5) -0.0479(3) 0.5772(3) 0.0570(13) Uani 1 1 d . . . . .
O68 O 0.6499(6) -0.0639(4) 0.6710(3) 0.0604(14) Uani 1 1 d . . . . .
O69 O 0.7756(5) -0.0629(3) 0.5529(3) 0.0545(13) Uani 1 1 d . . . . .
C63 C 0.6291(6) -0.1915(5) 0.5983(4) 0.0483(17) Uani 1 1 d . . . . .
S4 S 0.27703(16) 0.40992(11) 0.89237(9) 0.0436(4) Uani 1 1 d . . . . .
F85 F 0.1826(5) 0.2632(3) 0.8693(2) 0.0624(12) Uani 1 1 d . . . . .
F87 F 0.2756(5) 0.2637(3) 0.9575(2) 0.0590(11) Uani 1 1 d . . . . .
F88 F 0.4006(5) 0.2679(3) 0.8545(3) 0.0760(15) Uani 1 1 d . . . . .
O89 O 0.3047(5) 0.4329(4) 0.8210(3) 0.0564(13) Uani 1 1 d . . . . .
O90 O 0.3842(4) 0.4318(3) 0.9286(2) 0.0480(11) Uani 1 1 d . . . . .
O91 O 0.1424(5) 0.4268(3) 0.9300(3) 0.0534(12) Uani 1 1 d . . . . .
C86 C 0.2851(7) 0.2959(5) 0.8949(4) 0.0544(18) 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
Mn1 O31 1.961(4) . ?
Mn1 N16 2.121(5) . ?
Mn1 N23 2.247(6) . ?
Mn1 N30 2.226(6) . ?
Mn1 N1 2.018(5) . ?
Mn1 N12 1.939(5) . ?
O14 C13 1.221(8) . ?
O31 H31A 0.8724 . ?
O31 H31B 0.8733 . ?
N16 C15 1.507(8) . ?
N16 C17 1.488(8) . ?
N16 C24 1.488(9) . ?
N23 C18 1.370(7) . ?
N23 C22 1.338(9) . ?
N30 C25 1.347(8) . ?
N30 C29 1.355(8) . ?
N1 C2 1.335(7) . ?
N1 C11 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(8) . ?
C5 C6 1.412(9) . ?
C5 C11 1.414(8) . ?
C6 C7 1.527(9) . ?
C6 C8 1.370(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.394(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C10 C11 1.425(7) . ?
C10 N12 1.413(8) . ?
N12 C13 1.353(7) . ?
C13 C15 1.510(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(10) . ?
C18 C19 1.372(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(9) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.497(9) . ?
C25 C26 1.380(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(11) . ?
C29 H29 0.9500 . ?
Mn2 O62 1.954(4) . ?
Mn2 N41 2.028(5) . ?
Mn2 N43 1.932(5) . ?
Mn2 N47 2.109(5) . ?
Mn2 N54 2.233(6) . ?
Mn2 N61 2.218(6) . ?
O45 C44 1.221(7) . ?
O62 H62A 0.8658 . ?
O62 H62B 0.8651 . ?
N41 C40 1.335(7) . ?
N41 C42 1.379(8) . ?
N43 C32 1.398(8) . ?
N43 C44 1.372(7) . ?
N47 C46 1.495(7) . ?
N47 C48 1.487(8) . ?
N47 C56 1.501(8) . ?
N54 C49 1.352(8) . ?
N54 C53 1.340(8) . ?
N61 C55 1.365(8) . ?
N61 C60 1.330(9) . ?
C32 C33 1.377(9) . ?
C32 C42 1.428(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(9) . ?
C35 C36 1.517(10) . ?
C35 C37 1.423(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.398(9) . ?
C37 C42 1.420(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(9) . ?
C40 H40 0.9500 . ?
C44 C46 1.505(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(9) . ?
C49 C50 1.376(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(10) . ?
C53 H53 0.9500 . ?
C55 C56 1.501(10) . ?
C55 C57 1.373(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.397(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.364(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(11) . ?
C60 H60 0.9500 . ?
S3 O82 1.428(7) . ?
S3 O83 1.445(5) . ?
S3 O84 1.436(6) . ?
S3 C77 1.818(9) . ?
F78 C77 1.336(11) . ?
F79 C77 1.336(9) . ?
F80 C77 1.324(10) . ?
S2 O74 1.414(5) . ?
S2 O75 1.458(5) . ?
S2 O76 1.449(6) . ?
S2 C70 1.812(8) . ?
F71 C70 1.341(10) . ?
F72 C70 1.314(8) . ?
F73 C70 1.327(9) . ?
S1 O67 1.443(5) . ?
S1 O68 1.434(5) . ?
S1 O69 1.433(5) . ?
S1 C63 1.806(8) . ?
F64 C63 1.319(8) . ?
F65 C63 1.339(8) . ?
F66 C63 1.351(7) . ?
S4 O89 1.423(5) . ?
S4 O90 1.458(5) . ?
S4 O91 1.427(5) . ?
S4 C86 1.815(9) . ?
F85 C86 1.347(9) . ?
F87 C86 1.315(9) . ?
F88 C86 1.344(8) . ?

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
O31 Mn1 N16 98.12(19) . . ?
O31 Mn1 N23 88.6(2) . . ?
O31 Mn1 N30 90.7(2) . . ?
O31 Mn1 N1 97.57(19) . . ?
N16 Mn1 N23 78.1(2) . . ?
N16 Mn1 N30 78.1(2) . . ?
N30 Mn1 N23 155.89(19) . . ?
N1 Mn1 N16 164.2(2) . . ?
N1 Mn1 N23 104.0(2) . . ?
N1 Mn1 N30 100.0(2) . . ?
N12 Mn1 O31 178.0(2) . . ?
N12 Mn1 N16 83.2(2) . . ?
N12 Mn1 N23 90.3(2) . . ?
N12 Mn1 N30 91.1(2) . . ?
N12 Mn1 N1 81.1(2) . . ?
Mn1 O31 H31A 110.8 . . ?
Mn1 O31 H31B 110.8 . . ?
H31A O31 H31B 103.2 . . ?
C15 N16 Mn1 108.5(4) . . ?
C17 N16 Mn1 107.8(4) . . ?
C17 N16 C15 110.7(5) . . ?
C17 N16 C24 111.6(5) . . ?
C24 N16 Mn1 107.1(4) . . ?
C24 N16 C15 110.9(5) . . ?
C18 N23 Mn1 111.2(4) . . ?
C22 N23 Mn1 128.3(4) . . ?
C22 N23 C18 118.0(6) . . ?
C25 N30 Mn1 111.6(4) . . ?
C25 N30 C29 117.7(6) . . ?
C29 N30 Mn1 128.9(5) . . ?
C2 N1 Mn1 126.9(4) . . ?
C2 N1 C11 119.1(5) . . ?
C11 N1 Mn1 113.9(4) . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.2(6) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 126.3(6) . . ?
C6 C5 C11 118.4(5) . . ?
C11 C5 C4 115.3(6) . . ?
C5 C6 C7 119.2(6) . . ?
C8 C6 C5 118.7(6) . . ?
C8 C6 C7 122.0(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8 118.6 . . ?
C6 C8 C9 122.9(6) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 N12 129.1(5) . . ?
N12 C10 C11 113.3(5) . . ?
N1 C11 C5 122.8(5) . . ?
N1 C11 C10 115.4(5) . . ?
C5 C11 C10 121.8(6) . . ?
C10 N12 Mn1 116.2(4) . . ?
C13 N12 Mn1 119.1(4) . . ?
C13 N12 C10 124.4(5) . . ?
O14 C13 N12 124.6(6) . . ?
O14 C13 C15 120.0(5) . . ?
N12 C13 C15 115.4(5) . . ?
N16 C15 C13 113.6(5) . . ?
N16 C15 H15A 108.9 . . ?
N16 C15 H15B 108.9 . . ?
C13 C15 H15A 108.9 . . ?
C13 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N16 C17 H17A 109.7 . . ?
N16 C17 H17B 109.7 . . ?
N16 C17 C18 110.0(5) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N23 C18 C17 113.6(5) . . ?
N23 C18 C19 121.0(6) . . ?
C19 C18 C17 125.4(6) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 H21 121.1 . . ?
N23 C22 C21 123.7(6) . . ?
N23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N16 C24 H24A 109.8 . . ?
N16 C24 H24B 109.8 . . ?
N16 C24 C25 109.4(5) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
N30 C25 C24 114.8(6) . . ?
N30 C25 C26 122.2(6) . . ?
C26 C25 C24 123.0(6) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(8) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(7) . . ?
C29 C28 H28 120.6 . . ?
N30 C29 C28 123.3(7) . . ?
N30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
O62 Mn2 N41 99.89(19) . . ?
O62 Mn2 N47 95.53(19) . . ?
O62 Mn2 N54 89.10(19) . . ?
O62 Mn2 N61 87.92(19) . . ?
N41 Mn2 N47 164.55(19) . . ?
N41 Mn2 N54 102.0(2) . . ?
N41 Mn2 N61 101.2(2) . . ?
N43 Mn2 O62 179.1(2) . . ?
N43 Mn2 N41 80.9(2) . . ?
N43 Mn2 N47 83.7(2) . . ?
N43 Mn2 N54 90.3(2) . . ?
N43 Mn2 N61 92.4(2) . . ?
N47 Mn2 N54 79.1(2) . . ?
N47 Mn2 N61 78.3(2) . . ?
N61 Mn2 N54 156.81(19) . . ?
Mn2 O62 H62A 110.6 . . ?
Mn2 O62 H62B 110.4 . . ?
H62A O62 H62B 103.5 . . ?
C40 N41 Mn2 127.5(4) . . ?
C40 N41 C42 119.2(5) . . ?
C42 N41 Mn2 113.3(4) . . ?
C32 N43 Mn2 117.2(4) . . ?
C44 N43 Mn2 118.6(4) . . ?
C44 N43 C32 124.2(5) . . ?
C46 N47 Mn2 108.5(4) . . ?
C46 N47 C56 112.2(5) . . ?
C48 N47 Mn2 107.6(3) . . ?
C48 N47 C46 110.8(5) . . ?
C48 N47 C56 110.5(5) . . ?
C56 N47 Mn2 107.1(4) . . ?
C49 N54 Mn2 110.9(4) . . ?
C53 N54 Mn2 128.6(5) . . ?
C53 N54 C49 117.2(6) . . ?
C55 N61 Mn2 111.9(4) . . ?
C60 N61 Mn2 128.6(5) . . ?
C60 N61 C55 118.8(6) . . ?
N43 C32 C42 113.0(5) . . ?
C33 C32 N43 129.8(5) . . ?
C33 C32 C42 117.2(6) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.2(6) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 122.4(6) . . ?
C34 C35 C37 118.8(6) . . ?
C37 C35 C36 118.8(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C35 125.9(6) . . ?
C38 C37 C42 116.4(6) . . ?
C42 C37 C35 117.7(6) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(6) . . ?
C40 C39 H39 120.6 . . ?
N41 C40 C39 122.2(6) . . ?
N41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
N41 C42 C32 115.6(5) . . ?
N41 C42 C37 121.7(5) . . ?
C37 C42 C32 122.7(6) . . ?
O45 C44 N43 124.5(6) . . ?
O45 C44 C46 120.7(5) . . ?
N43 C44 C46 114.8(5) . . ?
N47 C46 C44 114.2(5) . . ?
N47 C46 H46A 108.7 . . ?
N47 C46 H46B 108.7 . . ?
C44 C46 H46A 108.7 . . ?
C44 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N47 C48 H48A 109.6 . . ?
N47 C48 H48B 109.6 . . ?
N47 C48 C49 110.1(5) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
N54 C49 C48 114.0(6) . . ?
N54 C49 C50 122.8(6) . . ?
C50 C49 C48 123.2(6) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(7) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(7) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.6(7) . . ?
C53 C52 H52 120.7 . . ?
N54 C53 C52 123.3(7) . . ?
N54 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
N61 C55 C56 114.9(5) . . ?
N61 C55 C57 121.3(7) . . ?
C57 C55 C56 123.7(6) . . ?
N47 C56 H56A 109.7 . . ?
N47 C56 H56B 109.7 . . ?
C55 C56 N47 109.8(5) . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C55 C57 H57 120.3 . . ?
C55 C57 C58 119.3(7) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.7 . . ?
C59 C58 C57 118.7(7) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(7) . . ?
C60 C59 H59 120.2 . . ?
N61 C60 C59 122.3(7) . . ?
N61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
O82 S3 O83 113.9(4) . . ?
O82 S3 O84 117.5(5) . . ?
O82 S3 C77 103.6(5) . . ?
O83 S3 C77 103.0(4) . . ?
O84 S3 O83 114.4(4) . . ?
O84 S3 C77 101.7(4) . . ?
F78 C77 S3 111.3(6) . . ?
F79 C77 S3 111.3(6) . . ?
F79 C77 F78 107.4(7) . . ?
F80 C77 S3 112.0(6) . . ?
F80 C77 F78 107.0(8) . . ?
F80 C77 F79 107.6(7) . . ?
O74 S2 O75 114.9(3) . . ?
O74 S2 O76 115.6(4) . . ?
O74 S2 C70 104.6(4) . . ?
O75 S2 C70 103.0(4) . . ?
O76 S2 O75 114.0(3) . . ?
O76 S2 C70 102.5(4) . . ?
F71 C70 S2 109.7(6) . . ?
F72 C70 S2 111.5(6) . . ?
F72 C70 F71 108.0(7) . . ?
F72 C70 F73 108.4(7) . . ?
F73 C70 S2 112.3(6) . . ?
F73 C70 F71 106.7(7) . . ?
O67 S1 C63 102.8(3) . . ?
O68 S1 O67 115.2(3) . . ?
O68 S1 O69 114.9(3) . . ?
O68 S1 C63 103.5(3) . . ?
O69 S1 O67 114.9(3) . . ?
O69 S1 C63 103.2(3) . . ?
F64 C63 S1 112.9(5) . . ?
F64 C63 F65 107.8(6) . . ?
F64 C63 F66 107.4(6) . . ?
F65 C63 S1 111.5(5) . . ?
F65 C63 F66 106.4(5) . . ?
F66 C63 S1 110.5(5) . . ?
O89 S4 O90 114.9(3) . . ?
O89 S4 O91 116.1(3) . . ?
O89 S4 C86 104.9(3) . . ?
O90 S4 C86 101.4(3) . . ?
O91 S4 O90 113.8(3) . . ?
O91 S4 C86 103.2(3) . . ?
F85 C86 S4 110.1(5) . . ?
F87 C86 S4 113.2(5) . . ?
F87 C86 F85 107.5(6) . . ?
F87 C86 F88 108.7(7) . . ?
F88 C86 S4 111.4(5) . . ?
F88 C86 F85 105.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.696(3)
2 0.304(3)

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2032487'
loop_
_audit_author_name
_audit_author_address
'Mi Sook Seo'
;Department of Chemistry and Nano Science, Ewha Womans University
South Korea
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mn(dpaq_NO2)(OH)(OTf)_150K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 F3 Mn N6 O7 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         648.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.8110(17)
_cell_length_b                   22.663(4)
_cell_length_c                   13.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.823(10)
_cell_angle_gamma                90
_cell_volume                     2615.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.3768
_cell_measurement_theta_max      28.0900
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red-orange'
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.640
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320

_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            49120
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6508
_reflns_number_gt                5553
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1318
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_number_reflns         6508
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6283P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.51301(3) 0.81979(2) 0.83605(2) 0.02086(10) Uani d . . . 1 . .
S S1 0.12966(7) 0.04842(2) 0.81699(4) 0.03763(14) Uani d . . . 1 . .
N N2 0.43923(17) 0.72969(6) 0.80042(11) 0.0235(3) Uani d . . . 1 . .
O O1 0.61901(19) 0.81403(7) 0.96561(11) 0.0346(3) Uani d . . . 1 . .
N N1 0.29082(18) 0.81413(6) 0.88707(12) 0.0276(3) Uani d . . . 1 . .
N N3 0.39726(16) 0.83441(6) 0.69660(11) 0.0222(3) Uani d . . . 1 . .
C C1 0.3928(2) 0.89272(7) 0.66138(13) 0.0234(3) Uani d . . . 1 . .
C C2 0.5810(2) 0.69324(8) 0.80418(15) 0.0314(4) Uani d . . . 1 . .
H H2A 0.5528 0.6547 0.7707 0.038 Uiso calc U . R 1 . .
H H2B 0.6296 0.6857 0.8762 0.038 Uiso calc U . R 1 . .
O O2 0.24322(19) 0.79147(6) 0.55666(10) 0.0411(4) Uani d . . . 1 . .
N N4 0.54289(18) 0.90957(6) 0.82604(11) 0.0248(3) Uani d . . . 1 . .
N N5 0.69979(18) 0.78346(8) 0.76217(12) 0.0317(3) Uani d . . . 1 . .
N N6 0.4065(3) 1.07492(8) 0.58501(15) 0.0457(5) Uani d . . . 1 . .
O O4 0.1976(2) 0.08270(8) 0.74723(15) 0.0553(5) Uani d . . . 1 . .
O O3 0.2301(2) 0.00497(8) 0.87228(15) 0.0592(5) Uani d . . . 1 . .
O O5 0.0386(3) 0.08228(9) 0.87360(17) 0.0710(6) Uani d . . . 1 . .
F F2 0.0516(3) -0.02923(12) 0.6726(2) 0.1138(9) Uani d . . . 1 . .
F F3 -0.1226(3) 0.03772(11) 0.6819(2) 0.1121(9) Uani d . . . 1 . .
F F1 -0.0853(2) -0.03304(10) 0.7866(2) 0.0993(8) Uani d . . . 1 . .
O O6 0.5069(3) 1.10765(7) 0.63028(15) 0.0629(5) Uani d . . . 1 . .
O O7 0.3102(3) 1.09099(8) 0.51199(15) 0.0674(6) Uani d . . . 1 . .
C C3 0.3239(2) 0.78900(7) 0.64288(13) 0.0243(3) Uani d . . . 1 . .
C C4 0.3420(2) 0.72956(7) 0.69666(13) 0.0258(3) Uani d . . . 1 . .
H H4A 0.238 0.7148 0.7018 0.031 Uiso calc U . R 1 . .
H H4B 0.3872 0.7014 0.6537 0.031 Uiso calc U . R 1 . .
C C5 0.2419(2) 0.75902(8) 0.89840(13) 0.0279(4) Uani d . . . 1 . .
C C6 0.47401(19) 0.93347(7) 0.73429(13) 0.0232(3) Uani d . . . 1 . .
C C7 0.5570(3) 1.03026(9) 0.79639(16) 0.0394(5) Uani d . . . 1 . .
H H7A 0.5607 1.0718 0.7881 0.047 Uiso calc U . R 1 . .
C C8 0.6932(2) 0.72462(9) 0.75102(14) 0.0317(4) Uani d . . . 1 . .
C C9 0.2044(2) 0.85993(9) 0.90782(16) 0.0346(4) Uani d . . . 1 . .
H H9 0.239 0.8989 0.8985 0.041 Uiso calc U . R 1 . .
C C10 0.3271(3) 0.97456(9) 0.54722(15) 0.0379(5) Uani d . . . 1 . .
H H10 0.2755 0.989 0.4829 0.046 Uiso calc U . R 1 . .
C C11 0.4049(2) 1.01326(8) 0.61665(15) 0.0329(4) Uani d . . . 1 . .
C C12 0.4810(2) 0.99446(8) 0.71458(14) 0.0279(4) Uani d . . . 1 . .
C C13 0.7869(3) 0.69514(12) 0.69426(17) 0.0456(6) Uani d . . . 1 . .
H H13 0.7786 0.6536 0.6852 0.055 Uiso calc U . R 1 . .
C C14 0.3493(2) 0.71050(8) 0.87859(14) 0.0309(4) Uani d . . . 1 . .
H H14A 0.4209 0.7004 0.9428 0.037 Uiso calc U . R 1 . .
H H14B 0.2886 0.6748 0.8544 0.037 Uiso calc U . R 1 . .
C C15 0.8011(3) 0.81408(11) 0.71974(18) 0.0430(5) Uani d . . . 1 . .
H H15 0.8056 0.8557 0.7275 0.052 Uiso calc U . R 1 . .
C C16 0.3211(3) 0.91398(8) 0.56807(14) 0.0344(4) Uani d . . . 1 . .
H H16 0.2677 0.8878 0.5179 0.041 Uiso calc U . R 1 . .
C C17 0.1034(2) 0.74796(10) 0.93065(15) 0.0367(4) Uani d . . . 1 . .
H H17 0.0689 0.7087 0.9372 0.044 Uiso calc U . R 1 . .
C C18 0.6168(2) 0.94419(9) 0.89929(15) 0.0346(4) Uani d . . . 1 . .
H H18 0.6657 0.9271 0.9621 0.041 Uiso calc U . R 1 . .
C C19 0.6247(3) 1.00511(9) 0.88668(17) 0.0438(5) Uani d . . . 1 . .
H H19 0.677 1.029 0.9408 0.053 Uiso calc U . R 1 . .
C C20 0.0166(2) 0.79577(12) 0.95315(16) 0.0421(5) Uani d . . . 1 . .
H H20 -0.0778 0.7894 0.9762 0.051 Uiso calc U . R 1 . .
C C21 0.8918(3) 0.72672(15) 0.65140(18) 0.0559(7) Uani d . . . 1 . .
H H21 0.9575 0.7072 0.6132 0.067 Uiso calc U . R 1 . .
C C22 0.0679(3) 0.85231(11) 0.94195(16) 0.0413(5) Uani d . . . 1 . .
H H22 0.0102 0.8854 0.9575 0.05 Uiso calc U . R 1 . .
C C23 0.9003(3) 0.78648(16) 0.66439(17) 0.0549(7) Uani d . . . 1 . .
H H23 0.973 0.809 0.6361 0.066 Uiso calc U . R 1 . .
C C24 -0.0128(3) 0.00361(13) 0.7338(2) 0.0591(7) Uani d . . . 1 . .
H H1 0.650(4) 0.7861(17) 0.986(3) 0.079(11) Uiso d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 1.8081(15) ?
Mn1 N3 . 1.9739(15) ?
Mn1 N4 . 2.0592(15) ?
Mn1 N2 . 2.1685(15) ?
Mn1 N1 . 2.1937(17) ?
Mn1 N5 . 2.2284(17) ?
S1 O5 . 1.4246(19) ?
S1 O4 . 1.4272(18) ?
S1 O3 . 1.4321(17) ?
S1 C24 . 1.820(3) ?
N2 C4 . 1.485(2) ?
N2 C14 . 1.488(2) ?
N2 C2 . 1.490(2) ?
N1 C5 . 1.339(2) ?
N1 C9 . 1.346(2) ?
N3 C3 . 1.348(2) ?
N3 C1 . 1.401(2) ?
C1 C16 . 1.373(2) ?
C1 C6 . 1.431(2) ?
C2 C8 . 1.500(3) ?
O2 C3 . 1.234(2) ?
N4 C18 . 1.325(2) ?
N4 C6 . 1.371(2) ?
N5 C15 . 1.337(3) ?
N5 C8 . 1.342(3) ?
N6 O7 . 1.221(3) ?
N6 O6 . 1.223(3) ?
N6 C11 . 1.460(2) ?
F2 C24 . 1.310(4) ?
F3 C24 . 1.327(3) ?
F1 C24 . 1.327(4) ?
C3 C4 . 1.521(2) ?
C5 C17 . 1.390(3) ?
C5 C14 . 1.506(3) ?
C6 C12 . 1.411(2) ?
C7 C19 . 1.364(3) ?
C7 C12 . 1.422(3) ?
C8 C13 . 1.392(3) ?
C9 C22 . 1.374(3) ?
C10 C11 . 1.363(3) ?
C10 C16 . 1.404(3) ?
C11 C12 . 1.417(3) ?
C13 C21 . 1.375(4) ?
C15 C23 . 1.394(4) ?
C17 C20 . 1.391(3) ?
C18 C19 . 1.394(3) ?
C20 C22 . 1.376(4) ?
C21 C23 . 1.366(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 N3 . . 174.46(6) ?
O1 Mn1 N4 . . 94.81(6) ?
N3 Mn1 N4 . . 79.79(6) ?
O1 Mn1 N2 . . 102.78(6) ?
N3 Mn1 N2 . . 82.59(6) ?
N4 Mn1 N2 . . 162.36(6) ?
O1 Mn1 N1 . . 91.73(7) ?
N3 Mn1 N1 . . 88.21(6) ?
N4 Mn1 N1 . . 102.14(6) ?
N2 Mn1 N1 . . 76.39(6) ?
O1 Mn1 N5 . . 95.97(7) ?
N3 Mn1 N5 . . 86.52(6) ?
N4 Mn1 N5 . . 102.85(6) ?
N2 Mn1 N5 . . 76.77(6) ?
N1 Mn1 N5 . . 153.09(6) ?
O5 S1 O4 . . 113.51(12) ?
O5 S1 O3 . . 116.89(13) ?
O4 S1 O3 . . 114.56(12) ?
O5 S1 C24 . . 103.36(15) ?
O4 S1 C24 . . 103.43(14) ?
O3 S1 C24 . . 102.63(13) ?
C4 N2 C14 . . 111.24(15) ?
C4 N2 C2 . . 111.33(14) ?
C14 N2 C2 . . 111.57(14) ?
C4 N2 Mn1 . . 107.63(10) ?
C14 N2 Mn1 . . 107.39(10) ?
C2 N2 Mn1 . . 107.44(11) ?
C5 N1 C9 . . 119.30(17) ?
C5 N1 Mn1 . . 114.49(12) ?
C9 N1 Mn1 . . 126.21(13) ?
C3 N3 C1 . . 124.17(14) ?
C3 N3 Mn1 . . 118.96(11) ?
C1 N3 Mn1 . . 116.83(11) ?
C16 C1 N3 . . 127.90(16) ?
C16 C1 C6 . . 118.40(16) ?
N3 C1 C6 . . 113.70(14) ?
N2 C2 C8 . . 110.12(15) ?
C18 N4 C6 . . 119.86(16) ?
C18 N4 Mn1 . . 126.05(13) ?
C6 N4 Mn1 . . 114.06(11) ?
C15 N5 C8 . . 119.17(19) ?
C15 N5 Mn1 . . 127.05(15) ?
C8 N5 Mn1 . . 113.32(13) ?
O7 N6 O6 . . 122.9(2) ?
O7 N6 C11 . . 118.2(2) ?
O6 N6 C11 . . 118.86(19) ?
O2 C3 N3 . . 126.55(16) ?
O2 C3 C4 . . 118.08(15) ?
N3 C3 C4 . . 115.36(14) ?
N2 C4 C3 . . 115.41(13) ?
N1 C5 C17 . . 121.53(18) ?
N1 C5 C14 . . 115.79(16) ?
C17 C5 C14 . . 122.63(17) ?
N4 C6 C12 . . 121.72(16) ?
N4 C6 C1 . . 115.62(15) ?
C12 C6 C1 . . 122.65(16) ?
C19 C7 C12 . . 120.24(18) ?
N5 C8 C13 . . 121.3(2) ?
N5 C8 C2 . . 115.96(16) ?
C13 C8 C2 . . 122.7(2) ?
N1 C9 C22 . . 122.3(2) ?
C11 C10 C16 . . 121.85(18) ?
C10 C11 C12 . . 121.55(17) ?
C10 C11 N6 . . 116.75(18) ?
C12 C11 N6 . . 121.70(18) ?
C6 C12 C11 . . 115.88(16) ?
C6 C12 C7 . . 116.54(17) ?
C11 C12 C7 . . 127.50(17) ?
C21 C13 C8 . . 119.4(2) ?
N2 C14 C5 . . 110.14(14) ?
N5 C15 C23 . . 121.7(2) ?
C1 C16 C10 . . 119.65(17) ?
C5 C17 C20 . . 118.4(2) ?
N4 C18 C19 . . 121.76(18) ?
C7 C19 C18 . . 119.80(19) ?
C22 C20 C17 . . 119.77(19) ?
C23 C21 C13 . . 119.3(2) ?
C9 C22 C20 . . 118.6(2) ?
C21 C23 C15 . . 119.1(2) ?
F2 C24 F3 . . 111.3(3) ?
F2 C24 F1 . . 106.4(3) ?
F3 C24 F1 . . 105.4(3) ?
F2 C24 S1 . . 111.5(2) ?
F3 C24 S1 . . 110.2(2) ?
F1 C24 S1 . . 111.8(2) ?

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2032483'
loop_
_audit_author_name
_audit_author_address
'Mi Sook Seo'
;Department of Chemistry and Nano Science, Ewha Womans University
South Korea
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mn(dpaq_Me)(OH)(OTf)_100K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 F3 Mn N6 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         658.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.1663(6)
_cell_length_b                   24.9767(17)
_cell_length_c                   12.4192(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.255(3)
_cell_angle_gamma                90
_cell_volume                     2826.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.3197
_cell_measurement_theta_max      28.3407
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red-orange'
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352

_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            53032
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             7031
_reflns_number_gt                6747
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0673
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         7031
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.7428P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.99522(2) 0.19792(2) 0.61657(2) 0.01133(5) Uani d . . . 1 . .
S S1 0.66400(3) 0.04840(2) 0.28093(2) 0.01703(6) Uani d . . . 1 . .
O O1 0.93131(10) 0.20482(4) 0.47438(7) 0.01733(17) Uani d . . . 1 . .
O O2 1.19982(10) 0.22557(4) 0.91941(7) 0.01988(17) Uani d . . . 1 . .
O O4 0.60937(12) 0.04388(4) 0.16783(8) 0.0278(2) Uani d . . . 1 . .
O O5 0.69660(11) 0.10239(4) 0.31719(8) 0.0247(2) Uani d . . . 1 . .
O O3 0.58864(11) 0.01618(4) 0.35359(9) 0.0305(2) Uani d . . . 1 . .
F F3 0.93739(10) 0.04524(4) 0.23334(7) 0.0358(2) Uani d . . . 1 . .
F F1 0.90762(9) 0.01481(4) 0.39147(6) 0.02906(18) Uani d . . . 1 . .
F F2 0.83949(11) -0.03225(3) 0.25007(8) 0.0356(2) Uani d . . . 1 . .
N N5 1.06036(10) 0.18899(4) 0.77202(7) 0.01286(17) Uani d . . . 1 . .
N N2 1.13279(10) 0.26815(4) 0.63514(8) 0.01372(18) Uani d . . . 1 . .
N N1 0.84343(11) 0.26051(4) 0.67110(8) 0.01598(19) Uani d . . . 1 . .
N N4 0.89069(10) 0.12738(4) 0.64672(8) 0.01334(17) Uani d . . . 1 . .
N N3 1.20931(11) 0.17002(4) 0.56828(8) 0.01633(19) Uani d . . . 1 . .
C C1 1.15428(12) 0.22460(4) 0.82178(9) 0.0138(2) Uani d . . . 1 . .
C C2 0.73674(14) 0.05148(5) 0.60514(11) 0.0212(2) Uani d . . . 1 . .
H H2 0.6815 0.0303 0.5518 0.025 Uiso calc U . R 1 . .
C C3 0.99391(12) 0.14745(4) 0.82576(9) 0.0132(2) Uani d . . . 1 . .
C C4 0.90202(12) 0.11391(4) 0.75443(9) 0.0128(2) Uani d . . . 1 . .
C C5 1.03738(13) 0.31603(5) 0.61624(10) 0.0172(2) Uani d . . . 1 . .
H H5A 1.0119 0.3211 0.5374 0.021 Uiso calc U . R 1 . .
H H5B 1.0916 0.3481 0.6451 0.021 Uiso calc U . R 1 . .
C C6 1.00612(13) 0.13540(5) 0.93507(9) 0.0181(2) Uani d . . . 1 . .
H H6 1.0653 0.1571 0.9853 0.022 Uiso calc U . R 1 . .
C C7 0.82847(12) 0.06893(4) 0.79159(9) 0.0155(2) Uani d . . . 1 . .
C C8 0.69995(15) 0.34515(6) 0.75866(12) 0.0286(3) Uani d . . . 1 . .
H H8 0.65 0.3743 0.7875 0.034 Uiso calc U . R 1 . .
C C9 1.43122(14) 0.20062(6) 0.50389(10) 0.0230(3) Uani d . . . 1 . .
H H9 1.4927 0.2296 0.4883 0.028 Uiso calc U . R 1 . .
C C10 1.29715(13) 0.20991(5) 0.54307(9) 0.0168(2) Uani d . . . 1 . .
C C11 0.84642(14) 0.01761(5) 0.28933(10) 0.0210(2) Uani d . . . 1 . .
C C12 0.71887(13) 0.25226(5) 0.71684(10) 0.0211(2) Uani d . . . 1 . .
H H12 0.6802 0.217 0.7179 0.025 Uiso calc U . R 1 . .
C C13 1.21136(13) 0.26633(5) 0.74719(9) 0.0162(2) Uani d . . . 1 . .
H H13A 1.2043 0.302 0.7808 0.019 Uiso calc U . R 1 . .
H H13B 1.3165 0.2591 0.7419 0.019 Uiso calc U . R 1 . .
C C14 0.84477(14) 0.05710(5) 0.90465(10) 0.0197(2) Uani d . . . 1 . .
C C15 0.74313(13) 0.03803(5) 0.71243(10) 0.0195(2) Uani d . . . 1 . .
H H15 0.6901 0.0079 0.7339 0.023 Uiso calc U . R 1 . .
C C16 0.81254(13) 0.09692(5) 0.57453(9) 0.0174(2) Uani d . . . 1 . .
H H16 0.8076 0.1061 0.5 0.021 Uiso calc U . R 1 . .
C C17 0.89864(13) 0.31025(5) 0.67009(9) 0.0165(2) Uani d . . . 1 . .
C C18 0.93058(15) 0.09081(5) 0.97201(10) 0.0217(2) Uani d . . . 1 . .
H H18 0.9397 0.0838 1.0476 0.026 Uiso calc U . R 1 . .
C C19 1.23746(13) 0.26581(5) 0.55231(10) 0.0177(2) Uani d . . . 1 . .
H H19A 1.3195 0.2909 0.5723 0.021 Uiso calc U . R 1 . .
H H19B 1.1872 0.2771 0.4813 0.021 Uiso calc U . R 1 . .
C C20 0.64457(14) 0.29361(6) 0.76268(11) 0.0268(3) Uani d . . . 1 . .
H H20 0.5579 0.2867 0.7959 0.032 Uiso calc U . R 1 . .
C C21 0.77382(17) 0.00792(6) 0.94653(12) 0.0281(3) Uani d . . . 1 . .
H H21A 0.7888 0.0077 1.0259 0.042 Uiso calc U . R 1 . .
H H21B 0.8181 -0.0242 0.9185 0.042 Uiso calc U . R 1 . .
H H21C 0.6684 0.0083 0.9224 0.042 Uiso calc U . R 1 . .
C C22 1.25304(15) 0.11925(5) 0.55502(10) 0.0223(2) Uani d . . . 1 . .
H H22 1.1919 0.0909 0.5741 0.027 Uiso calc U . R 1 . .
C C23 0.82915(14) 0.35388(5) 0.71202(11) 0.0236(3) Uani d . . . 1 . .
H H23 0.8691 0.3889 0.7089 0.028 Uiso calc U . R 1 . .
C C24 1.47331(15) 0.14821(6) 0.48805(11) 0.0290(3) Uani d . . . 1 . .
H H24 1.563 0.1408 0.4592 0.035 Uiso calc U . R 1 . .
C C25 1.38370(16) 0.10681(6) 0.51461(11) 0.0292(3) Uani d . . . 1 . .
H H25 1.4113 0.0706 0.5053 0.035 Uiso calc U . R 1 . .
N N6 0.49065(17) 0.16522(6) 0.79628(12) 0.0395(3) Uani d . . . 1 . .
C C26 0.45760(15) 0.12993(5) 0.84625(11) 0.0249(3) Uani d . . . 1 . .
C C27 0.41359(19) 0.08605(6) 0.91313(13) 0.0343(3) Uani d . . . 1 . .
H H27A 0.4838 0.0829 0.9782 0.052 Uiso calc U . R 1 . .
H H27B 0.4119 0.0526 0.8719 0.052 Uiso calc U . R 1 . .
H H27C 0.3155 0.0932 0.9342 0.052 Uiso calc U . R 1 . .
H H1 0.866(2) 0.2241(8) 0.4640(17) 0.041(6) Uiso d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 1.8073(9) ?
Mn1 N5 . 1.9703(9) ?
Mn1 N4 . 2.0592(10) ?
Mn1 N2 . 2.1580(10) ?
Mn1 N3 . 2.2256(10) ?
Mn1 N1 . 2.2458(10) ?
S1 O3 . 1.4405(10) ?
S1 O5 . 1.4425(9) ?
S1 O4 . 1.4433(9) ?
S1 C11 . 1.8331(13) ?
O2 C1 . 1.2388(14) ?
F3 C11 . 1.3348(15) ?
F1 C11 . 1.3317(14) ?
F2 C11 . 1.3364(15) ?
N5 C1 . 1.3411(14) ?
N5 C3 . 1.4076(14) ?
N2 C19 . 1.4824(14) ?
N2 C5 . 1.4851(14) ?
N2 C13 . 1.4962(14) ?
N1 C17 . 1.3421(15) ?
N1 C12 . 1.3454(15) ?
N4 C16 . 1.3251(14) ?
N4 C4 . 1.3723(14) ?
N3 C10 . 1.3393(15) ?
N3 C22 . 1.3453(15) ?
C1 C13 . 1.5243(16) ?
C2 C15 . 1.3692(18) ?
C2 C16 . 1.4046(17) ?
C3 C6 . 1.3831(15) ?
C3 C4 . 1.4260(15) ?
C4 C7 . 1.4133(15) ?
C5 C17 . 1.5069(16) ?
C6 C18 . 1.4139(17) ?
C7 C15 . 1.4164(17) ?
C7 C14 . 1.4267(16) ?
C8 C20 . 1.387(2) ?
C8 C23 . 1.391(2) ?
C9 C24 . 1.385(2) ?
C9 C10 . 1.3897(16) ?
C10 C19 . 1.5086(16) ?
C12 C20 . 1.3925(19) ?
C14 C18 . 1.3726(18) ?
C14 C21 . 1.5088(17) ?
C17 C23 . 1.3916(16) ?
C22 C25 . 1.3834(19) ?
C24 C25 . 1.383(2) ?
N6 C26 . 1.138(2) ?
C26 C27 . 1.458(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 N5 . . 178.40(4) ?
O1 Mn1 N4 . . 98.72(4) ?
N5 Mn1 N4 . . 79.76(4) ?
O1 Mn1 N2 . . 98.65(4) ?
N5 Mn1 N2 . . 82.89(4) ?
N4 Mn1 N2 . . 162.57(4) ?
O1 Mn1 N3 . . 88.16(4) ?
N5 Mn1 N3 . . 92.67(4) ?
N4 Mn1 N3 . . 102.86(4) ?
N2 Mn1 N3 . . 76.18(4) ?
O1 Mn1 N1 . . 94.75(4) ?
N5 Mn1 N1 . . 85.12(4) ?
N4 Mn1 N1 . . 103.00(4) ?
N2 Mn1 N1 . . 77.05(4) ?
N3 Mn1 N1 . . 153.21(4) ?
O3 S1 O5 . . 115.08(6) ?
O3 S1 O4 . . 115.26(6) ?
O5 S1 O4 . . 114.52(6) ?
O3 S1 C11 . . 103.10(6) ?
O5 S1 C11 . . 102.58(6) ?
O4 S1 C11 . . 103.90(6) ?
C1 N5 C3 . . 124.03(10) ?
C1 N5 Mn1 . . 119.16(8) ?
C3 N5 Mn1 . . 116.58(7) ?
C19 N2 C5 . . 109.67(9) ?
C19 N2 C13 . . 111.21(9) ?
C5 N2 C13 . . 112.77(9) ?
C19 N2 Mn1 . . 107.98(7) ?
C5 N2 Mn1 . . 108.09(7) ?
C13 N2 Mn1 . . 106.93(6) ?
C17 N1 C12 . . 118.94(11) ?
C17 N1 Mn1 . . 113.26(8) ?
C12 N1 Mn1 . . 127.08(9) ?
C16 N4 C4 . . 119.78(10) ?
C16 N4 Mn1 . . 126.60(8) ?
C4 N4 Mn1 . . 113.56(7) ?
C10 N3 C22 . . 118.54(11) ?
C10 N3 Mn1 . . 113.60(8) ?
C22 N3 Mn1 . . 127.68(9) ?
O2 C1 N5 . . 126.51(11) ?
O2 C1 C13 . . 118.69(10) ?
N5 C1 C13 . . 114.78(10) ?
C15 C2 C16 . . 119.44(11) ?
C6 C3 N5 . . 129.27(10) ?
C6 C3 C4 . . 117.45(10) ?
N5 C3 C4 . . 113.28(9) ?
N4 C4 C7 . . 121.67(10) ?
N4 C4 C3 . . 116.00(10) ?
C7 C4 C3 . . 122.32(10) ?
N2 C5 C17 . . 111.32(9) ?
C3 C6 C18 . . 119.98(11) ?
C4 C7 C15 . . 116.97(11) ?
C4 C7 C14 . . 118.91(11) ?
C15 C7 C14 . . 124.12(11) ?
C20 C8 C23 . . 119.48(12) ?
C24 C9 C10 . . 118.57(12) ?
N3 C10 C9 . . 122.33(11) ?
N3 C10 C19 . . 116.01(10) ?
C9 C10 C19 . . 121.53(11) ?
F1 C11 F3 . . 107.53(11) ?
F1 C11 F2 . . 107.28(10) ?
F3 C11 F2 . . 107.42(11) ?
F1 C11 S1 . . 111.29(8) ?
F3 C11 S1 . . 111.79(9) ?
F2 C11 S1 . . 111.31(9) ?
N1 C12 C20 . . 122.31(12) ?
N2 C13 C1 . . 115.07(9) ?
C18 C14 C7 . . 117.67(11) ?
C18 C14 C21 . . 121.96(11) ?
C7 C14 C21 . . 120.33(11) ?
C2 C15 C7 . . 120.24(11) ?
N4 C16 C2 . . 121.86(11) ?
N1 C17 C23 . . 122.20(11) ?
N1 C17 C5 . . 115.48(10) ?
C23 C17 C5 . . 122.27(11) ?
C14 C18 C6 . . 123.63(11) ?
N2 C19 C10 . . 110.91(9) ?
C8 C20 C12 . . 118.45(12) ?
N3 C22 C25 . . 122.50(13) ?
C8 C23 C17 . . 118.57(13) ?
C25 C24 C9 . . 119.41(12) ?
C24 C25 C22 . . 118.61(13) ?
N6 C26 C27 . . 177.96(16) ?

####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2032338'
loop_
_audit_author_name
_audit_author_address
'Mi Sook Seo'
;Department of Chemistry and Nano Science, Ewha Womans University
South Korea
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mn(dpaq-MeO)(OH)(OTf)_150K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 F3 Mn N5 O6 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         633.48

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.8436(9)
_cell_length_b                   13.4456(9)
_cell_length_c                   15.6922(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.733(3)
_cell_angle_gamma                90
_cell_volume                     2581.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.7270
_cell_measurement_theta_max      23.2686
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red-orange'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            95609
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_full        28.82
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             6697
_reflns_number_gt                4745
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0864
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         6697
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.9522P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2016.5.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.48744(2) 0.79845(2) 0.86826(2) 0.01550(8) Uani d . . . 1 . .
S S1 0.89692(5) 0.21905(4) 0.55431(4) 0.02708(13) Uani d . . . 1 . .
N N3 0.37246(13) 0.69492(12) 0.77980(10) 0.0169(3) Uani d . . . 1 . .
O O2 0.54750(12) 0.72229(11) 0.63429(9) 0.0235(3) Uani d . . . 1 . .
N N1 0.56131(14) 0.65318(13) 0.91676(10) 0.0193(4) Uani d . . . 1 . .
O O3 0.93434(12) 1.02645(12) 0.86146(10) 0.0268(3) Uani d . . . 1 . .
C C1 0.77981(15) 0.96150(15) 0.89038(13) 0.0175(4) Uani d . . . 1 . .
N N5 0.55841(12) 0.78892(12) 0.77262(10) 0.0158(3) Uani d . . . 1 . .
N N4 0.61765(13) 0.89537(12) 0.91877(11) 0.0173(3) Uani d . . . 1 . .
N N2 0.35654(13) 0.89556(12) 0.78538(11) 0.0177(3) Uani d . . . 1 . .
O O1 0.42267(11) 0.81050(12) 0.95486(9) 0.0252(3) Uani d . . . 1 . .
H H1 0.4672 0.7946 1.0044 0.038 Uiso calc U . R 1 . .
O O6 0.81922(12) 0.23341(13) 0.46725(10) 0.0318(4) Uani d . . . 1 . .
O O4 0.90625(14) 0.30068(13) 0.61583(11) 0.0396(4) Uani d . . . 1 . .
O O5 0.89532(16) 0.12218(13) 0.59242(12) 0.0498(5) Uani d . . . 1 . .
C C2 0.68599(15) 0.90062(14) 0.86622(12) 0.0161(4) Uani d . . . 1 . .
C C3 0.80128(17) 1.01791(16) 0.97017(14) 0.0222(4) Uani d . . . 1 . .
H H3 0.8644 1.059 0.9888 0.027 Uiso calc U . R 1 . .
C C4 0.40437(16) 0.68490(15) 0.69637(13) 0.0196(4) Uani d . . . 1 . .
H H4A 0.3456 0.7138 0.6461 0.024 Uiso calc U . R 1 . .
H H4B 0.4092 0.6132 0.6836 0.024 Uiso calc U . R 1 . .
C C5 0.84757(16) 0.96347(16) 0.83347(14) 0.0207(4) Uani d . . . 1 . .
C C6 0.51219(16) 0.73431(15) 0.69904(13) 0.0170(4) Uani d . . . 1 . .
C C7 0.70581(18) 0.54045(17) 0.98790(14) 0.0280(5) Uani d . . . 1 . .
H H7 0.7789 0.5304 1.0247 0.034 Uiso calc U . R 1 . .
C C8 0.65740(15) 0.84237(14) 0.78669(12) 0.0159(4) Uani d . . . 1 . .
C C9 0.63939(18) 0.46029(17) 0.95241(14) 0.0270(5) Uani d . . . 1 . .
H H9 0.6661 0.3942 0.9643 0.032 Uiso calc U . R 1 . .
C C10 0.26279(16) 0.84783(15) 0.74478(13) 0.0189(4) Uani d . . . 1 . .
C C11 0.26088(16) 0.73804(15) 0.76007(14) 0.0206(4) Uani d . . . 1 . .
H H11A 0.2322 0.7249 0.8108 0.025 Uiso calc U . R 1 . .
H H11B 0.2114 0.7057 0.7062 0.025 Uiso calc U . R 1 . .
C C12 0.72657(16) 0.84544(16) 0.73436(13) 0.0196(4) Uani d . . . 1 . .
H H12 0.7101 0.8063 0.6815 0.024 Uiso calc U . R 1 . .
C C13 0.82148(16) 0.90584(16) 0.75790(14) 0.0218(4) Uani d . . . 1 . .
H H13 0.8677 0.9064 0.7208 0.026 Uiso calc U . R 1 . .
C C14 0.73074(17) 1.01301(16) 1.02028(14) 0.0244(5) Uani d . . . 1 . .
H H14 0.7433 1.052 1.0729 0.029 Uiso calc U . R 1 . .
C C15 0.49673(17) 0.57523(15) 0.88232(13) 0.0200(4) Uani d . . . 1 . .
C C16 0.66438(17) 0.63538(17) 0.96898(14) 0.0247(5) Uani d . . . 1 . .
H H16 0.7102 0.6903 0.9937 0.03 Uiso calc U . R 1 . .
C C17 0.16965(17) 0.89894(17) 0.69522(14) 0.0236(5) Uani d . . . 1 . .
H H17 0.1042 0.8638 0.6663 0.028 Uiso calc U . R 1 . .
C C18 0.38048(17) 0.59972(15) 0.82896(14) 0.0226(4) Uani d . . . 1 . .
H H18A 0.3509 0.5455 0.7857 0.027 Uiso calc U . R 1 . .
H H18B 0.3353 0.6038 0.8699 0.027 Uiso calc U . R 1 . .
C C19 0.26980(18) 1.05050(16) 0.73190(14) 0.0256(5) Uani d . . . 1 . .
H H19 0.2742 1.1209 0.729 0.031 Uiso calc U . R 1 . .
C C20 0.64017(17) 0.95010(16) 0.99310(13) 0.0215(4) Uani d . . . 1 . .
H H20 0.5926 0.9461 1.029 0.026 Uiso calc U . R 1 . .
C C21 0.53319(18) 0.47787(16) 0.89918(14) 0.0237(5) Uani d . . . 1 . .
H H21 0.4859 0.4239 0.8745 0.028 Uiso calc U . R 1 . .
C C22 0.17346(18) 1.00107(17) 0.68868(15) 0.0277(5) Uani d . . . 1 . .
H H22 0.1108 1.0371 0.655 0.033 Uiso calc U . R 1 . .
C C23 0.35895(17) 0.99535(15) 0.77900(14) 0.0216(4) Uani d . . . 1 . .
H H23 0.4251 1.0291 0.8083 0.026 Uiso calc U . R 1 . .
C C24 1.02738(19) 0.22221(18) 0.53064(16) 0.0340(6) Uani d . . . 1 . .
C C25 1.00591(18) 1.03207(19) 0.80737(15) 0.0312(5) Uani d . . . 1 . .
H H25A 1.039 0.9668 0.8055 0.047 Uiso calc U . R 1 . .
H H25B 1.0635 1.081 0.833 0.047 Uiso calc U . R 1 . .
H H25C 0.9642 1.0523 0.7465 0.047 Uiso calc U . R 1 . .
F F3 1.11261(11) 0.21882(11) 0.60494(10) 0.0452(4) Uani d . . . 1 . .
F F1 1.03821(13) 0.30494(14) 0.48767(12) 0.0602(5) Uani d . . . 1 . .
F F2 1.03891(12) 0.14469(14) 0.48081(11) 0.0617(5) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 1.8038(14) ?
Mn1 N5 . 1.9831(16) ?
Mn1 N4 . 2.0774(17) ?
Mn1 N3 . 2.1901(16) ?
Mn1 N1 . 2.2033(17) ?
Mn1 N2 . 2.2116(16) ?
S1 O5 . 1.4360(18) ?
S1 O6 . 1.4384(15) ?
S1 O4 . 1.4425(17) ?
S1 C24 . 1.824(3) ?
N3 C18 . 1.482(2) ?
N3 C11 . 1.488(2) ?
N3 C4 . 1.492(2) ?
O2 C6 . 1.243(2) ?
N1 C15 . 1.344(3) ?
N1 C16 . 1.349(3) ?
O3 C5 . 1.361(2) ?
O3 C25 . 1.430(3) ?
C1 C2 . 1.410(3) ?
C1 C3 . 1.417(3) ?
C1 C5 . 1.424(3) ?
N5 C6 . 1.344(2) ?
N5 C8 . 1.418(2) ?
N4 C20 . 1.334(2) ?
N4 C2 . 1.377(3) ?
N2 C10 . 1.342(3) ?
N2 C23 . 1.347(3) ?
C2 C8 . 1.424(3) ?
C3 C14 . 1.370(3) ?
C4 C6 . 1.525(3) ?
C5 C13 . 1.370(3) ?
C7 C16 . 1.380(3) ?
C7 C9 . 1.382(3) ?
C8 C12 . 1.382(3) ?
C9 C21 . 1.386(3) ?
C10 C17 . 1.393(3) ?
C10 C11 . 1.497(3) ?
C12 C13 . 1.417(3) ?
C14 C20 . 1.396(3) ?
C15 C21 . 1.388(3) ?
C15 C18 . 1.509(3) ?
C17 C22 . 1.379(3) ?
C19 C23 . 1.375(3) ?
C19 C22 . 1.386(3) ?
C24 F1 . 1.330(3) ?
C24 F3 . 1.335(3) ?
C24 F2 . 1.338(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 N5 . . 178.54(7) ?
O1 Mn1 N4 . . 99.12(7) ?
N5 Mn1 N4 . . 80.05(6) ?
O1 Mn1 N3 . . 99.09(7) ?
N5 Mn1 N3 . . 81.72(6) ?
N4 Mn1 N3 . . 161.73(6) ?
O1 Mn1 N1 . . 93.92(7) ?
N5 Mn1 N1 . . 87.44(6) ?
N4 Mn1 N1 . . 102.27(6) ?
N3 Mn1 N1 . . 77.98(6) ?
O1 Mn1 N2 . . 87.00(6) ?
N5 Mn1 N2 . . 92.03(6) ?
N4 Mn1 N2 . . 103.50(6) ?
N3 Mn1 N2 . . 75.96(6) ?
N1 Mn1 N2 . . 153.73(6) ?
O5 S1 O6 . . 115.06(11) ?
O5 S1 O4 . . 114.84(11) ?
O6 S1 O4 . . 115.19(10) ?
O5 S1 C24 . . 103.68(12) ?
O6 S1 C24 . . 102.60(10) ?
O4 S1 C24 . . 102.97(11) ?
C18 N3 C11 . . 110.77(16) ?
C18 N3 C4 . . 112.62(16) ?
C11 N3 C4 . . 110.91(15) ?
C18 N3 Mn1 . . 107.01(11) ?
C11 N3 Mn1 . . 107.76(12) ?
C4 N3 Mn1 . . 107.52(11) ?
C15 N1 C16 . . 118.50(18) ?
C15 N1 Mn1 . . 113.86(13) ?
C16 N1 Mn1 . . 127.35(14) ?
C5 O3 C25 . . 116.89(17) ?
C2 C1 C3 . . 117.95(18) ?
C2 C1 C5 . . 118.52(18) ?
C3 C1 C5 . . 123.53(18) ?
C6 N5 C8 . . 123.43(16) ?
C6 N5 Mn1 . . 120.05(13) ?
C8 N5 Mn1 . . 116.51(12) ?
C20 N4 C2 . . 119.16(17) ?
C20 N4 Mn1 . . 127.92(14) ?
C2 N4 Mn1 . . 112.92(12) ?
C10 N2 C23 . . 118.61(18) ?
C10 N2 Mn1 . . 114.11(13) ?
C23 N2 Mn1 . . 126.97(14) ?
N4 C2 C1 . . 121.14(17) ?
N4 C2 C8 . . 117.10(17) ?
C1 C2 C8 . . 121.76(18) ?
C14 C3 C1 . . 119.78(19) ?
N3 C4 C6 . . 115.23(15) ?
O3 C5 C13 . . 126.25(19) ?
O3 C5 C1 . . 113.93(18) ?
C13 C5 C1 . . 119.81(18) ?
O2 C6 N5 . . 126.69(19) ?
O2 C6 C4 . . 118.38(17) ?
N5 C6 C4 . . 114.91(17) ?
C16 C7 C9 . . 119.0(2) ?
C12 C8 N5 . . 129.11(17) ?
C12 C8 C2 . . 117.62(18) ?
N5 C8 C2 . . 113.26(17) ?
C7 C9 C21 . . 118.9(2) ?
N2 C10 C17 . . 121.53(19) ?
N2 C10 C11 . . 116.85(17) ?
C17 C10 C11 . . 121.51(19) ?
N3 C11 C10 . . 110.83(16) ?
C8 C12 C13 . . 121.33(19) ?
C5 C13 C12 . . 120.93(19) ?
C3 C14 C20 . . 119.27(19) ?
N1 C15 C21 . . 121.85(19) ?
N1 C15 C18 . . 115.99(18) ?
C21 C15 C18 . . 122.06(19) ?
N1 C16 C7 . . 122.5(2) ?
C22 C17 C10 . . 119.3(2) ?
N3 C18 C15 . . 112.18(17) ?
C23 C19 C22 . . 118.5(2) ?
N4 C20 C14 . . 122.7(2) ?
C9 C21 C15 . . 119.3(2) ?
C17 C22 C19 . . 119.2(2) ?
N2 C23 C19 . . 122.9(2) ?
F1 C24 F3 . . 106.7(2) ?
F1 C24 F2 . . 107.9(2) ?
F3 C24 F2 . . 106.05(19) ?
F1 C24 S1 . . 111.54(16) ?
F3 C24 S1 . . 112.40(18) ?
F2 C24 S1 . . 111.90(17) ?

