# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mn-oac-brsal-rrdpeda
_database_code_depnum_ccdc_archive 'CCDC 2036014'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_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         'C30 H23 Br2 Mn N2 O4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C31 H24.50 Br2 Mn N2.50 O4'
_chemical_formula_weight         710.79
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H24.5 Br2 Mn N2.5 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.79470(10)
_cell_length_b                   10.79470(10)
_cell_length_c                   49.2881(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5743.32(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29294
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.9490
_cell_measurement_theta_min      1.6380
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            56610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.448
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   15.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   15.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362570000
_diffrn_orient_matrix_UB_12      -0.0054337000
_diffrn_orient_matrix_UB_13      -0.0119423000
_diffrn_orient_matrix_UB_21      0.0537023000
_diffrn_orient_matrix_UB_22      0.0095842000
_diffrn_orient_matrix_UB_23      -0.0080248000
_diffrn_orient_matrix_UB_31      0.0110180000
_diffrn_orient_matrix_UB_32      -0.0647675000
_diffrn_orient_matrix_UB_33      -0.0001881000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                7425
_reflns_number_total             8978
_reflns_odcompleteness_completeness 95.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.38
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.721
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+6.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C32(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C23(H23), C17(H17), C10(H10), C28(H28), C5(H5), C3(H3), C18(H18),
 C22(H22), C2(H2), C20(H20), C14(H14), C11(H11), C27(H27), C13(H13), C25(H25),
 C21(H21), C12(H12)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_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
Br2 Br 1.13745(5) 0.30180(5) 0.52473(2) 0.03781(14) Uani 1 1 d . . . . .
Br1 Br 0.68525(6) 0.58937(5) 0.78274(2) 0.03932(14) Uani 1 1 d . . . . .
Mn1 Mn 0.80996(6) 0.61415(5) 0.63639(2) 0.01390(12) Uani 1 1 d . . . . .
O4 O 0.6590(3) 0.9301(3) 0.59579(5) 0.0191(6) Uani 1 1 d . . . . .
O1 O 0.8735(3) 0.6792(3) 0.66938(5) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.7550(3) 0.7920(3) 0.62111(6) 0.0216(6) Uani 1 1 d . . . . .
O2 O 0.9640(3) 0.6151(3) 0.61833(5) 0.0192(6) Uani 1 1 d . . . . .
N1 N 0.6385(3) 0.6058(3) 0.65189(6) 0.0146(6) Uani 1 1 d . . . . .
N2 N 0.7225(3) 0.5374(3) 0.60498(6) 0.0145(6) Uani 1 1 d . . . . .
C30 C 0.7340(4) 0.8428(4) 0.59876(8) 0.0182(8) Uani 1 1 d . . . . .
C16 C 0.5206(4) 0.5523(4) 0.58034(7) 0.0146(8) Uani 1 1 d . . . . .
C8 C 0.5399(3) 0.6060(4) 0.63064(7) 0.0141(7) Uani 1 1 d . . . . .
H8 H 0.5341 0.6926 0.6235 0.017 Uiso 1 1 calc R . . . .
C6 C 0.7041(4) 0.6194(3) 0.69861(7) 0.0173(8) Uani 1 1 d . . . . .
C7 C 0.6127(4) 0.6101(3) 0.67725(8) 0.0166(8) Uani 1 1 d . . . . .
H7 H 0.5280 0.6069 0.6824 0.020 Uiso 1 1 calc R . . . .
C23 C 0.7799(4) 0.4799(4) 0.58568(8) 0.0165(8) Uani 1 1 d . . . . .
H23 H 0.7304 0.4354 0.5731 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4117(4) 0.5714(4) 0.64107(7) 0.0168(8) Uani 1 1 d . . . . .
C29 C 0.9975(4) 0.5446(4) 0.59773(8) 0.0166(8) Uani 1 1 d . . . . .
C17 C 0.4984(4) 0.4540(4) 0.56253(8) 0.0179(8) Uani 1 1 d . . . . .
H17 H 0.5152 0.3714 0.5681 0.021 Uiso 1 1 calc R . . . .
C10 C 0.3777(4) 0.4491(4) 0.64571(8) 0.0222(9) Uani 1 1 d . . . . .
H10 H 0.4343 0.3842 0.6418 0.027 Uiso 1 1 calc R . . . .
C28 C 1.1237(4) 0.5364(4) 0.59119(8) 0.0216(9) Uani 1 1 d . . . . .
H28 H 1.1822 0.5805 0.6018 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6626(4) 0.6009(4) 0.72540(8) 0.0206(8) Uani 1 1 d . . . . .
H5 H 0.5778 0.5831 0.7288 0.025 Uiso 1 1 calc R . . . .
C26 C 1.0802(4) 0.4004(4) 0.55412(9) 0.0240(9) Uani 1 1 d . . . . .
C3 C 0.8689(4) 0.6315(4) 0.74217(8) 0.0256(10) Uani 1 1 d . . . . .
H3 H 0.9250 0.6334 0.7570 0.031 Uiso 1 1 calc R . . . .
C1 C 0.8298(4) 0.6498(3) 0.69367(8) 0.0180(8) Uani 1 1 d . . . . .
C18 C 0.4518(4) 0.4766(4) 0.53674(8) 0.0205(9) Uani 1 1 d . . . . .
H18 H 0.4391 0.4097 0.5245 0.025 Uiso 1 1 calc R . . . .
C24 C 0.9117(4) 0.4772(4) 0.58154(8) 0.0167(8) Uani 1 1 d . . . . .
C15 C 0.5849(3) 0.5245(4) 0.60709(7) 0.0138(7) Uani 1 1 d . . . . .
H15 H 0.5665 0.4364 0.6119 0.017 Uiso 1 1 calc R . . . .
C22 C 0.4910(4) 0.6726(4) 0.57220(8) 0.0194(8) Uani 1 1 d . . . . .
H22 H 0.5047 0.7398 0.5843 0.023 Uiso 1 1 calc R . . . .
C2 C 0.9115(4) 0.6519(4) 0.71611(8) 0.0224(8) Uani 1 1 d . . . . .
H2 H 0.9971 0.6675 0.7132 0.027 Uiso 1 1 calc R . . . .
C20 C 0.4237(4) 0.5965(4) 0.52873(8) 0.0227(9) Uani 1 1 d . . . . .
H20 H 0.3922 0.6116 0.5110 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3277(4) 0.6655(4) 0.64696(8) 0.0216(9) Uani 1 1 d . . . . .
H14 H 0.3502 0.7494 0.6440 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7445(4) 0.6085(4) 0.74663(8) 0.0236(9) Uani 1 1 d . . . . .
C11 C 0.2612(4) 0.4216(5) 0.65606(9) 0.0269(10) Uani 1 1 d . . . . .
H11 H 0.2386 0.3378 0.6593 0.032 Uiso 1 1 calc R . . . .
C31 C 0.8008(5) 0.7956(4) 0.57360(8) 0.0265(9) Uani 1 1 d . . . . .
H31A H 0.7523 0.7289 0.5653 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.8826 0.7639 0.5787 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.8106 0.8636 0.5606 0.040 Uiso 1 1 calc GR . . . .
C27 C 1.1646(4) 0.4663(4) 0.56981(9) 0.0245(9) Uani 1 1 d . . . . .
H27 H 1.2505 0.4627 0.5657 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2108(4) 0.6373(5) 0.65720(9) 0.0294(10) Uani 1 1 d . . . . .
H13 H 0.1537 0.7019 0.6611 0.035 Uiso 1 1 calc R . . . .
C25 C 0.9549(4) 0.4073(4) 0.55939(8) 0.0205(8) Uani 1 1 d . . . . .
H25 H 0.8978 0.3648 0.5481 0.025 Uiso 1 1 calc R . . . .
C21 C 0.4417(4) 0.6948(5) 0.54662(8) 0.0251(9) Uani 1 1 d . . . . .
H21 H 0.4204 0.7768 0.5413 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1781(4) 0.5152(5) 0.66168(9) 0.0316(11) Uani 1 1 d . . . . .
H12 H 0.0983 0.4958 0.6686 0.038 Uiso 1 1 calc R . . . .
N3 N 0.7475(9) 0.7475(9) 0.5000 0.145(6) Uani 1 2 d S T P . .
C33 C 0.5536(12) 0.7744(11) 0.4812(2) 0.048(3) Uani 0.5 1 d . . . . .
H33A H 0.5038 0.6985 0.4813 0.072 Uiso 0.5 1 calc GR . . . .
H33B H 0.5593 0.8067 0.4627 0.072 Uiso 0.5 1 calc GR . . . .
H33C H 0.5145 0.8364 0.4929 0.072 Uiso 0.5 1 calc GR . . . .
C32 C 0.6474(11) 0.7536(10) 0.4888(2) 0.036(2) Uani 0.5 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
Br2 C26 1.901(4) . ?
Br1 C4 1.902(4) . ?
Mn1 O4 2.198(3) 5_646 ?
Mn1 O1 1.899(3) . ?
Mn1 O3 2.147(3) . ?
Mn1 O2 1.886(3) . ?
Mn1 N1 2.004(3) . ?
Mn1 N2 1.994(3) . ?
O4 Mn1 2.197(3) 5_656 ?
O4 C30 1.251(5) . ?
O1 C1 1.325(5) . ?
O3 C30 1.251(5) . ?
O2 C29 1.319(5) . ?
N1 C8 1.493(5) . ?
N1 C7 1.281(5) . ?
N2 C23 1.294(5) . ?
N2 C15 1.495(5) . ?
C30 C31 1.522(6) . ?
C16 C17 1.398(5) . ?
C16 C15 1.520(5) . ?
C16 C22 1.396(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.523(5) . ?
C8 C15 1.536(5) . ?
C6 C7 1.446(5) . ?
C6 C5 1.409(5) . ?
C6 C1 1.417(6) . ?
C7 H7 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.437(6) . ?
C9 C10 1.389(6) . ?
C9 C14 1.392(6) . ?
C29 C28 1.402(6) . ?
C29 C24 1.423(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(6) . ?
C26 C27 1.391(6) . ?
C26 C25 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(6) . ?
C3 C4 1.383(6) . ?
C1 C2 1.414(5) . ?
C18 H18 0.9500 . ?
C18 C20 1.386(6) . ?
C24 C25 1.407(6) . ?
C15 H15 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.389(6) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.382(7) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
N3 C32 1.215(13) . ?
N3 C32 1.215(13) 7_556 ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.102(16) . ?
C32 C32 1.96(2) 7_556 ?

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
O1 Mn1 O4 86.38(11) . 5_646 ?
O1 Mn1 O3 94.00(12) . . ?
O1 Mn1 N1 91.37(12) . . ?
O1 Mn1 N2 171.68(14) . . ?
O3 Mn1 O4 172.34(11) . 5_646 ?
O2 Mn1 O4 93.38(12) . 5_646 ?
O2 Mn1 O1 94.79(12) . . ?
O2 Mn1 O3 94.21(12) . . ?
O2 Mn1 N1 173.84(13) . . ?
O2 Mn1 N2 93.05(13) . . ?
N1 Mn1 O4 87.01(12) . 5_646 ?
N1 Mn1 O3 85.33(12) . . ?
N2 Mn1 O4 90.41(12) . 5_646 ?
N2 Mn1 O3 88.17(12) . . ?
N2 Mn1 N1 80.80(13) . . ?
C30 O4 Mn1 122.4(3) . 5_656 ?
C1 O1 Mn1 123.8(2) . . ?
C30 O3 Mn1 138.7(3) . . ?
C29 O2 Mn1 127.0(3) . . ?
C8 N1 Mn1 113.0(2) . . ?
C7 N1 Mn1 124.8(3) . . ?
C7 N1 C8 122.0(3) . . ?
C23 N2 Mn1 122.9(3) . . ?
C23 N2 C15 118.8(3) . . ?
C15 N2 Mn1 117.1(2) . . ?
O4 C30 C31 117.6(4) . . ?
O3 C30 O4 123.4(4) . . ?
O3 C30 C31 119.0(4) . . ?
C17 C16 C15 118.2(4) . . ?
C22 C16 C17 119.1(4) . . ?
C22 C16 C15 122.5(4) . . ?
N1 C8 H8 106.9 . . ?
N1 C8 C9 114.2(3) . . ?
N1 C8 C15 107.7(3) . . ?
C9 C8 H8 106.9 . . ?
C9 C8 C15 113.7(3) . . ?
C15 C8 H8 106.9 . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 C1 119.9(4) . . ?
C1 C6 C7 123.0(3) . . ?
N1 C7 C6 124.4(4) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N2 C23 H23 117.0 . . ?
N2 C23 C24 126.0(4) . . ?
C24 C23 H23 117.0 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 C14 119.1(4) . . ?
C14 C9 C8 118.9(4) . . ?
O2 C29 C28 118.7(4) . . ?
O2 C29 C24 123.2(4) . . ?
C28 C29 C24 118.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C27 C26 Br2 119.8(3) . . ?
C25 C26 Br2 119.5(3) . . ?
C25 C26 C27 120.7(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
O1 C1 C6 123.5(3) . . ?
O1 C1 C2 118.7(4) . . ?
C2 C1 C6 117.8(4) . . ?
C17 C18 H18 119.9 . . ?
C20 C18 C17 120.3(4) . . ?
C20 C18 H18 119.9 . . ?
C29 C24 C23 123.7(4) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C29 119.6(4) . . ?
N2 C15 C16 112.0(3) . . ?
N2 C15 C8 108.2(3) . . ?
N2 C15 H15 107.6 . . ?
C16 C15 C8 113.4(3) . . ?
C16 C15 H15 107.6 . . ?
C8 C15 H15 107.6 . . ?
C16 C22 H22 119.7 . . ?
C21 C22 C16 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C18 C20 H20 120.0 . . ?
C18 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C5 C4 Br1 119.4(3) . . ?
C5 C4 C3 121.0(4) . . ?
C3 C4 Br1 119.6(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C32 N3 C32 107.5(15) . 7_556 ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
N3 C32 C32 36.3(7) . 7_556 ?
C33 C32 N3 169.1(14) . . ?
C33 C32 C32 147.9(8) . 7_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_mn-brsal-ssdpeda
_database_code_depnum_ccdc_archive 'CCDC 2036017'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_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         'C30 H23 Br2 Mn N2 O4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C31 H24.50 Br2 Mn N2.50 O4'
_chemical_formula_weight         710.79
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H24.5 Br2 Mn N2.5 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.7928(3)
_cell_length_b                   10.7928(3)
_cell_length_c                   49.2053(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5731.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11049
_cell_measurement_temperature    103
_cell_measurement_theta_max      28.0890
_cell_measurement_theta_min      1.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1698
_diffrn_reflns_av_unetI/netI     0.1773
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            56460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.473
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0608580000
_diffrn_orient_matrix_UB_12      -0.0172715000
_diffrn_orient_matrix_UB_13      -0.0038997000
_diffrn_orient_matrix_UB_21      -0.0197147000
_diffrn_orient_matrix_UB_22      0.0622969000
_diffrn_orient_matrix_UB_23      0.0015119000
_diffrn_orient_matrix_UB_31      0.0150977000
_diffrn_orient_matrix_UB_32      0.0117100000
_diffrn_orient_matrix_UB_33      -0.0137977000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                4699
_reflns_number_total             9044
_reflns_odcompleteness_completeness 97.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.40
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.861
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 1232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.011
_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)+(0.0539P)²+0.3465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32
 1.54 with sigma of 0.02
3. Rigid bond restraints
 N3, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
N3 \\sim C31 \\sim C32: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
5. Others
 Fixed Sof: C31(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C7(H7), C11(H11), C17(H17), C10(H10), C2(H2), C18(H18),
 C24(H24), C21(H21), C12(H12), C14(H14), C5(H5), C0AA(H0AA), C13(H13), C20(H20),
  C27(H27), C19(H19)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br -0.13695(9) 0.69836(10) 0.47526(2) 0.0443(3) Uani 1 1 d . . . . .
Br2 Br 0.31445(10) 0.41149(10) 0.21708(2) 0.0445(3) Uani 1 1 d . . . . .
Mn1 Mn 0.19074(11) 0.38548(11) 0.36361(2) 0.0217(3) Uani 1 1 d . . . . .
O4 O 0.3409(5) 0.0696(5) 0.40412(10) 0.0262(13) Uani 1 1 d . . . . .
O3 O 0.2462(5) 0.2076(6) 0.37884(10) 0.0289(14) Uani 1 1 d . . . . .
O2 O 0.1269(5) 0.3199(5) 0.33054(9) 0.0292(13) Uani 1 1 d . . . . .
O1 O 0.0370(5) 0.3836(5) 0.38173(10) 0.0288(14) Uani 1 1 d . . . . .
N2 N 0.3615(6) 0.3936(6) 0.34809(11) 0.0213(15) Uani 1 1 d . . . . .
N1 N 0.2792(6) 0.4629(6) 0.39510(12) 0.0227(16) Uani 1 1 d . . . . .
C9 C 0.4797(7) 0.4480(7) 0.41972(14) 0.0184(17) Uani 1 1 d . . . . .
C15 C 0.4612(6) 0.3958(7) 0.36924(13) 0.0183(17) Uani 1 1 d . . . . .
H15 H 0.4675 0.3093 0.3764 0.022 Uiso 1 1 calc R . . . .
C29 C 0.2683(8) 0.1574(8) 0.40099(15) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.3876(7) 0.3892(7) 0.32255(14) 0.0220(18) Uani 1 1 d . . . . .
H22 H 0.4724 0.3923 0.3174 0.026 Uiso 1 1 calc R . . . .
C26 C 0.1316(8) 0.3707(7) 0.25751(15) 0.028(2) Uani 1 1 d . . . . .
H26 H 0.0756 0.3710 0.2426 0.034 Uiso 1 1 calc R . . . .
C23 C 0.2956(7) 0.3799(7) 0.30131(13) 0.0207(17) Uani 1 1 d . . . . .
C7 C 0.2199(8) 0.5198(7) 0.41417(15) 0.0249(19) Uani 1 1 d . . . . .
H7 H 0.2687 0.5651 0.4268 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5889(7) 0.4294(8) 0.35892(13) 0.0219(18) Uani 1 1 d . . . . .
C11 C 0.5499(7) 0.5232(9) 0.46321(14) 0.026(2) Uani 1 1 d . . . . .
H11 H 0.5639 0.5904 0.4753 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6235(8) 0.5517(8) 0.35420(14) 0.0262(19) Uani 1 1 d . . . . .
H17 H 0.5673 0.6171 0.3580 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1709(8) 0.3502(7) 0.30609(14) 0.0223(18) Uani 1 1 d . . . . .
C10 C 0.5021(7) 0.5454(8) 0.43742(14) 0.0226(19) Uani 1 1 d . . . . .
H10 H 0.4847 0.6280 0.4319 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0900(8) 0.5224(7) 0.41835(14) 0.0236(18) Uani 1 1 d . . . . .
C1 C 0.0033(8) 0.4544(7) 0.40217(15) 0.0225(18) Uani 1 1 d . . . . .
C2 C -0.1221(8) 0.4637(8) 0.40902(15) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.1808 0.4198 0.3983 0.034 Uiso 1 1 calc R . . . .
C18 C 0.7400(8) 0.5776(9) 0.34397(15) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.7628 0.6614 0.3408 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3378(8) 0.4001(7) 0.27455(14) 0.0263(19) Uani 1 1 d . . . . .
H24 H 0.4224 0.4194 0.2713 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6720(7) 0.3369(7) 0.35316(14) 0.0228(18) Uani 1 1 d . . . . .
H21 H 0.6488 0.2531 0.3562 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5767(7) 0.4044(8) 0.47127(15) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.6081 0.3897 0.4890 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5095(7) 0.3280(8) 0.42790(15) 0.0266(19) Uani 1 1 d . . . . .
H14 H 0.4963 0.2607 0.4158 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0455(8) 0.5932(8) 0.44053(15) 0.0267(19) Uani 1 1 d . . . . .
H5 H 0.1021 0.6371 0.4518 0.032 Uiso 1 1 calc R . . . .
C4 C -0.0782(8) 0.5983(7) 0.44574(16) 0.028(2) Uani 1 1 d . . . . .
C30 C 0.1986(9) 0.2045(8) 0.42628(15) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.1973 0.1393 0.4402 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.1135 0.2262 0.4213 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.2408 0.2778 0.4335 0.051 Uiso 1 1 calc GR . . . .
C0AA C -0.1637(8) 0.5326(8) 0.43023(17) 0.032(2) Uani 1 1 d . . . . .
H0AA H -0.2496 0.5359 0.4344 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4149(7) 0.4756(7) 0.39296(14) 0.0210(18) Uani 1 1 d . . . . .
H8 H 0.4328 0.5640 0.3883 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5582(7) 0.3055(9) 0.45359(15) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.5787 0.2235 0.4590 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2560(9) 0.3919(8) 0.25328(16) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.7900(8) 0.3628(9) 0.34293(15) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.8468 0.2976 0.3392 0.045 Uiso 1 1 calc R . . . .
C27 C 0.0882(8) 0.3486(7) 0.28395(15) 0.0279(19) Uani 1 1 d . . . . .
H27 H 0.0027 0.3326 0.2869 0.033 Uiso 1 1 calc R . . . .
C19 C 0.8231(8) 0.4858(9) 0.33825(15) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.9025 0.5055 0.3312 0.042 Uiso 1 1 calc R . . . .
C31 C 0.250(3) 0.346(2) 0.4885(5) 0.094(5) Uani 0.5 1 d D U . . .
N3 N 0.2531(11) 0.2531(11) 0.5000 0.097(5) Uani 1 2 d S TU P . .
C32 C 0.219(2) 0.460(2) 0.4812(4) 0.089(5) Uani 0.5 1 d D U . . .
H32A H 0.1763 0.5015 0.4962 0.134 Uiso 0.5 1 calc GR . . . .
H32B H 0.1645 0.4569 0.4653 0.134 Uiso 0.5 1 calc GR . . . .
H32C H 0.2942 0.5072 0.4765 0.134 Uiso 0.5 1 calc GR . . . .


_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
Br1 C4 1.918(8) . ?
Br2 C25 1.902(8) . ?
Mn1 O4 2.196(5) 5 ?
Mn1 O3 2.146(6) . ?
Mn1 O2 1.904(5) . ?
Mn1 O1 1.884(5) . ?
Mn1 N2 1.997(6) . ?
Mn1 N1 2.003(6) . ?
O4 Mn1 2.196(5) 5_545 ?
O4 C29 1.240(10) . ?
O3 C29 1.240(9) . ?
O2 C28 1.334(8) . ?
O1 C1 1.314(9) . ?
N2 C15 1.497(9) . ?
N2 C22 1.289(9) . ?
N1 C7 1.292(9) . ?
N1 C8 1.474(10) . ?
C9 C10 1.387(10) . ?
C9 C14 1.394(11) . ?
C9 C8 1.521(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.513(10) . ?
C15 C8 1.535(10) . ?
C29 C30 1.540(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.445(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.378(12) . ?
C26 C27 1.403(10) . ?
C23 C28 1.404(11) . ?
C23 C24 1.410(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.417(11) . ?
C16 C17 1.391(11) . ?
C16 C21 1.372(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(10) . ?
C11 C12 1.372(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(11) . ?
C28 C27 1.408(10) . ?
C10 H10 0.9500 . ?
C6 C1 1.431(11) . ?
C6 C5 1.416(10) . ?
C1 C2 1.398(11) . ?
C2 H2 0.9500 . ?
C2 C0AA 1.358(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.361(11) . ?
C4 C0AA 1.392(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C0AA H0AA 0.9500 . ?
C8 H8 1.0000 . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.394(13) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C31 C31 1.85(5) 7_556 ?
C31 N3 1.15(2) . ?
C31 C32 1.33(2) . ?
N3 C31 1.15(2) 7_556 ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O4 172.4(2) . 5 ?
O2 Mn1 O4 86.6(2) . 5 ?
O2 Mn1 O3 93.8(2) . . ?
O2 Mn1 N2 91.4(2) . . ?
O2 Mn1 N1 171.5(3) . . ?
O1 Mn1 O4 93.5(2) . 5 ?
O1 Mn1 O3 94.1(2) . . ?
O1 Mn1 O2 94.7(2) . . ?
O1 Mn1 N2 173.9(2) . . ?
O1 Mn1 N1 93.3(2) . . ?
N2 Mn1 O4 87.2(2) . 5 ?
N2 Mn1 O3 85.2(2) . . ?
N2 Mn1 N1 80.6(3) . . ?
N1 Mn1 O4 90.2(2) . 5 ?
N1 Mn1 O3 88.3(2) . . ?
C29 O4 Mn1 123.0(5) . 5_545 ?
C29 O3 Mn1 138.7(6) . . ?
C28 O2 Mn1 123.4(5) . . ?
C1 O1 Mn1 126.9(5) . . ?
C15 N2 Mn1 113.5(4) . . ?
C22 N2 Mn1 124.9(5) . . ?
C22 N2 C15 121.4(6) . . ?
C7 N1 Mn1 121.6(6) . . ?
C7 N1 C8 120.0(7) . . ?
C8 N1 Mn1 117.2(5) . . ?
C10 C9 C14 118.9(7) . . ?
C10 C9 C8 118.4(7) . . ?
C14 C9 C8 122.5(7) . . ?
N2 C15 H15 106.2 . . ?
N2 C15 C16 115.2(6) . . ?
N2 C15 C8 107.7(6) . . ?
C16 C15 H15 106.2 . . ?
C16 C15 C8 114.7(6) . . ?
C8 C15 H15 106.2 . . ?
O4 C29 O3 124.4(8) . . ?
O4 C29 C30 117.4(7) . . ?
O3 C29 C30 118.2(8) . . ?
N2 C22 H22 118.1 . . ?
N2 C22 C23 123.9(7) . . ?
C23 C22 H22 118.1 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C28 C23 C22 123.6(7) . . ?
C28 C23 C24 120.1(7) . . ?
C24 C23 C22 116.3(7) . . ?
N1 C7 H7 116.4 . . ?
N1 C7 C6 127.2(8) . . ?
C6 C7 H7 116.4 . . ?
C17 C16 C15 121.9(7) . . ?
C21 C16 C15 119.3(7) . . ?
C21 C16 C17 118.7(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
O2 C28 C23 123.3(7) . . ?
O2 C28 C27 118.0(7) . . ?
C23 C28 C27 118.7(7) . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C7 C6 C1 123.8(7) . . ?
C5 C6 C7 117.2(7) . . ?
C5 C6 C1 119.0(8) . . ?
O1 C1 C6 122.9(8) . . ?
O1 C1 C2 119.6(7) . . ?
C2 C1 C6 117.5(7) . . ?
C1 C2 H2 118.5 . . ?
C0AA C2 C1 123.0(8) . . ?
C0AA C2 H2 118.5 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(9) . . ?
C19 C18 H18 119.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C16 C21 H21 119.2 . . ?
C16 C21 C20 121.6(8) . . ?
C20 C21 H21 119.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 Br1 119.3(7) . . ?
C5 C4 C0AA 121.8(7) . . ?
C0AA C4 Br1 118.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C0AA C4 118.7(8) . . ?
C2 C0AA H0AA 120.6 . . ?
C4 C0AA H0AA 120.6 . . ?
N1 C8 C9 112.2(6) . . ?
N1 C8 C15 109.0(6) . . ?
N1 C8 H8 107.3 . . ?
C9 C8 C15 113.5(6) . . ?
C9 C8 H8 107.3 . . ?
C15 C8 H8 107.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(9) . . ?
C14 C13 H13 120.4 . . ?
C26 C25 Br2 118.9(6) . . ?
C24 C25 Br2 119.6(7) . . ?
C24 C25 C26 121.5(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.9(8) . . ?
C19 C20 H20 120.6 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C18 C19 C20 119.3(9) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N3 C31 C31 36.7(16) . 7_556 ?
N3 C31 C32 162(3) . . ?
C32 C31 C31 145.8(19) . 7_556 ?
C31 N3 C31 107(3) 7_556 . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.762
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_mn-fsalrrdpeda-oac
_database_code_depnum_ccdc_archive 'CCDC 2036016'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:19:11 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 F2 Mn N2 O4, 0.5(O)'
_chemical_formula_sum            'C30 H23 F2 Mn N2 O4.50'
_chemical_formula_weight         576.44
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H23 F2 Mn N2 O4.5'
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 0.0171 0.0103 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.5420(2)
_cell_length_b                   17.0906(4)
_cell_length_c                   11.7543(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.659(3)
_cell_angle_gamma                90
_cell_volume                     1277.04(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10815
_cell_measurement_temperature    103
_cell_measurement_theta_max      31.4000
_cell_measurement_theta_min      3.2780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.709
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12002
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.207
_diffrn_reflns_theta_min         3.279
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331875000
_diffrn_orient_matrix_UB_12      0.0018565000
_diffrn_orient_matrix_UB_13      0.0619160000
_diffrn_orient_matrix_UB_21      0.0638746000
_diffrn_orient_matrix_UB_22      0.0328020000
_diffrn_orient_matrix_UB_23      -0.0046871000
_diffrn_orient_matrix_UB_31      -0.0852589000
_diffrn_orient_matrix_UB_32      0.0253372000
_diffrn_orient_matrix_UB_33      0.0014325000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.647
_reflns_number_gt                6322
_reflns_number_total             6508
_reflns_odcompleteness_completeness 91.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.14
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6508
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.054
_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)+(0.0364P)²+0.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C22(H22), C17(H17), C7(H7), C21(H21), C5(H5), C24(H24), C13(H13),
 C3(H3), C20(H20), C19(H19), C14(H14), C27(H27), C10(H10), C18(H18), C11(H11),
 C26(H26), C12(H12)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.20510(4) 0.47783(2) 0.48748(2) 0.00969(7) Uani 1 1 d . . . . .
F1 F 0.2039(2) 0.86334(8) 0.32351(12) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.2384(2) 0.58090(9) 0.54541(13) 0.0124(3) Uani 1 1 d . . . . .
O2 O 0.2533(3) 0.43544(10) 0.63935(13) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.5284(2) 0.46686(10) 0.46394(13) 0.0152(3) Uani 1 1 d . . . . .
O4 O 0.8569(2) 0.47649(12) 0.44829(12) 0.0146(3) Uani 1 1 d . . . . .
F2 F 0.4246(2) 0.13661(9) 0.80017(13) 0.0259(3) Uani 1 1 d . . . . .
N2 N 0.1621(3) 0.37165(11) 0.41448(16) 0.0109(3) Uani 1 1 d . . . . .
N1 N 0.1509(3) 0.51351(11) 0.32098(15) 0.0105(3) Uani 1 1 d . . . . .
C1 C 0.2282(3) 0.64728(15) 0.48690(19) 0.0114(4) Uani 1 1 d . . . . .
C2 C 0.2694(3) 0.71702(13) 0.55188(19) 0.0127(4) Uani 1 1 d . . . . .
H2 H 0.302738 0.714464 0.634961 0.015 Uiso 1 1 calc R U . . .
C22 C 0.2014(3) 0.30642(15) 0.4692(2) 0.0120(4) Uani 1 1 d . . . . .
H22 H 0.180186 0.259870 0.423788 0.014 Uiso 1 1 calc R U . . .
C16 C 0.0655(3) 0.30417(13) 0.21566(19) 0.0134(4) Uani 1 1 d . . . . .
C15 C 0.0522(3) 0.37584(13) 0.28888(18) 0.0113(4) Uani 1 1 d . . . . .
H15 H -0.100147 0.384981 0.285295 0.014 Uiso 1 1 calc R U . . .
C17 C -0.1166(4) 0.27195(15) 0.1461(2) 0.0207(5) Uani 1 1 d . . . . .
H17 H -0.249670 0.293145 0.148718 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1449(3) 0.58498(13) 0.28680(19) 0.0127(4) Uani 1 1 d . . . . .
H7 H 0.115553 0.594142 0.204823 0.015 Uiso 1 1 calc R U . . .
C28 C 0.2902(3) 0.36239(14) 0.67286(19) 0.0125(4) Uani 1 1 d . . . . .
C30 C 0.7599(4) 0.55173(14) 0.5988(2) 0.0163(4) Uani 1 1 d . . . . .
H30A H 0.628467 0.573422 0.611564 0.024 Uiso 1 1 calc R U . . .
H30B H 0.848075 0.594259 0.581159 0.024 Uiso 1 1 calc R U . . .
H30C H 0.834938 0.524220 0.669520 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2751(3) 0.29815(13) 0.59435(19) 0.0124(4) Uani 1 1 d . . . . .
C6 C 0.1790(3) 0.65263(13) 0.36256(18) 0.0113(4) Uani 1 1 d . . . . .
C21 C 0.2592(4) 0.27179(14) 0.2109(2) 0.0171(4) Uani 1 1 d . . . . .
H21 H 0.385185 0.293557 0.257282 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1693(3) 0.72689(14) 0.30831(19) 0.0134(4) Uani 1 1 d . . . . .
H5 H 0.134320 0.731104 0.225373 0.016 Uiso 1 1 calc R U . . .
C29 C 0.7107(3) 0.49484(12) 0.49672(18) 0.0116(4) Uani 1 1 d . . . . .
C8 C 0.1338(3) 0.44871(13) 0.23540(18) 0.0123(4) Uani 1 1 d . . . . .
H8 H 0.278043 0.436826 0.225092 0.015 Uiso 1 1 calc R U . . .
C24 C 0.3185(3) 0.22175(14) 0.6389(2) 0.0146(4) Uani 1 1 d . . . . .
H24 H 0.308070 0.178565 0.586979 0.018 Uiso 1 1 calc R U . . .
C13 C -0.0702(4) 0.46029(15) -0.0947(2) 0.0234(6) Uani 1 1 d . . . . .
H13 H -0.021024 0.449837 -0.163078 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2628(3) 0.78923(14) 0.4979(2) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.293072 0.835703 0.543099 0.017 Uiso 1 1 calc R U . . .
C20 C 0.2698(4) 0.20796(16) 0.1390(2) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.402119 0.185521 0.137821 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0858(5) 0.17705(16) 0.0687(2) 0.0278(6) Uani 1 1 d . . . . .
H19 H 0.092459 0.134154 0.018298 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0638(4) 0.45085(14) 0.0153(2) 0.0184(5) Uani 1 1 d . . . . .
H14 H 0.204699 0.434326 0.021729 0.022 Uiso 1 1 calc R U . . .
C9 C -0.0069(3) 0.46542(12) 0.11628(17) 0.0124(4) Uani 1 1 d . . . . .
C27 C 0.3438(4) 0.34630(15) 0.7944(2) 0.0161(4) Uani 1 1 d . . . . .
H27 H 0.351164 0.388166 0.848348 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2109(3) 0.79246(13) 0.3763(2) 0.0130(4) Uani 1 1 d . . . . .
C10 C -0.2136(3) 0.49045(13) 0.10610(19) 0.0159(4) Uani 1 1 d . . . . .
H10 H -0.263263 0.500495 0.174379 0.019 Uiso 1 1 calc R U . . .
C25 C 0.3758(3) 0.21019(15) 0.7575(2) 0.0178(4) Uani 1 1 d . . . . .
C18 C -0.1064(5) 0.20901(17) 0.0725(3) 0.0304(6) Uani 1 1 d . . . . .
H18 H -0.232058 0.187944 0.024792 0.037 Uiso 1 1 calc R U . . .
C11 C -0.3470(4) 0.50069(14) -0.0044(2) 0.0195(5) Uani 1 1 d . . . . .
H11 H -0.486987 0.518435 -0.011358 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3857(4) 0.27127(15) 0.8360(2) 0.0185(5) Uani 1 1 d . . . . .
H26 H 0.421046 0.261502 0.917902 0.022 Uiso 1 1 calc R U . . .
C12 C -0.2754(4) 0.48496(17) -0.10477(19) 0.0220(5) Uani 1 1 d . . . . .
H12 H -0.367332 0.491148 -0.179946 0.026 Uiso 1 1 calc R U . . .
O5 O 0.2884(10) 0.5869(5) 0.8002(6) 0.0733(19) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8826(16) . ?
Mn1 O2 1.8829(15) . ?
Mn1 O3 2.2049(14) . ?
Mn1 O4 2.2149(13) 1_455 ?
Mn1 N2 1.9986(18) . ?
Mn1 N1 1.9999(18) . ?
F1 C4 1.357(2) . ?
O1 C1 1.320(3) . ?
O2 C28 1.314(3) . ?
O3 C29 1.258(2) . ?
O4 C29 1.263(2) . ?
F2 C25 1.363(3) . ?
N2 C22 1.283(3) . ?
N2 C15 1.483(3) . ?
N1 C7 1.284(3) . ?
N1 C8 1.483(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.442(3) . ?
C16 C15 1.511(3) . ?
C16 C17 1.390(3) . ?
C16 C21 1.396(3) . ?
C15 H15 1.0000 . ?
C15 C8 1.546(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.444(3) . ?
C28 C23 1.423(3) . ?
C28 C27 1.415(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.519(3) . ?
C23 C24 1.411(3) . ?
C6 C5 1.415(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.510(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C12 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C9 1.394(3) . ?
C9 C10 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C25 C26 1.385(4) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 92.17(7) . . ?
O1 Mn1 O3 95.30(6) . . ?
O1 Mn1 O4 96.34(7) . 1_455 ?
O1 Mn1 N2 175.88(8) . . ?
O1 Mn1 N1 92.71(7) . . ?
O2 Mn1 O3 97.79(6) . . ?
O2 Mn1 O4 97.29(6) . 1_455 ?
O2 Mn1 N2 91.88(7) . . ?
O2 Mn1 N1 175.12(8) . . ?
O3 Mn1 O4 160.55(5) . 1_455 ?
N2 Mn1 O3 84.89(7) . . ?
N2 Mn1 O4 82.40(7) . 1_455 ?
N2 Mn1 N1 83.24(7) . . ?
N1 Mn1 O3 81.77(6) . . ?
N1 Mn1 O4 82.15(6) . 1_455 ?
C1 O1 Mn1 128.93(14) . . ?
C28 O2 Mn1 128.86(14) . . ?
C29 O3 Mn1 142.88(14) . . ?
C29 O4 Mn1 139.02(14) . 1_655 ?
C22 N2 Mn1 125.63(16) . . ?
C22 N2 C15 122.27(19) . . ?
C15 N2 Mn1 111.69(14) . . ?
C7 N1 Mn1 125.57(15) . . ?
C7 N1 C8 120.44(18) . . ?
C8 N1 Mn1 113.81(13) . . ?
O1 C1 C2 117.75(19) . . ?
O1 C1 C6 124.2(2) . . ?
C2 C1 C6 118.1(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
N2 C22 H22 117.4 . . ?
N2 C22 C23 125.2(2) . . ?
C23 C22 H22 117.4 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 C15 121.3(2) . . ?
N2 C15 C16 116.63(18) . . ?
N2 C15 H15 107.1 . . ?
N2 C15 C8 108.11(17) . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C8 110.46(16) . . ?
C8 C15 H15 107.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
N1 C7 H7 117.3 . . ?
N1 C7 C6 125.4(2) . . ?
C6 C7 H7 117.3 . . ?
O2 C28 C23 123.99(19) . . ?
O2 C28 C27 118.1(2) . . ?
C27 C28 C23 117.9(2) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C28 C23 C22 122.8(2) . . ?
C24 C23 C22 117.3(2) . . ?
C24 C23 C28 119.8(2) . . ?
C1 C6 C7 123.1(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 117.14(19) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.6 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
O3 C29 O4 122.1(2) . . ?
O3 C29 C30 119.61(18) . . ?
O4 C29 C30 118.26(18) . . ?
N1 C8 C15 107.68(16) . . ?
N1 C8 H8 108.2 . . ?
N1 C8 C9 114.80(17) . . ?
C15 C8 H8 108.2 . . ?
C9 C8 C15 109.64(17) . . ?
C9 C8 H8 108.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C9 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C14 C9 C8 120.24(19) . . ?
C14 C9 C10 119.4(2) . . ?
C10 C9 C8 120.22(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(2) . . ?
C26 C27 H27 119.3 . . ?
F1 C4 C5 119.0(2) . . ?
F1 C4 C3 118.6(2) . . ?
C5 C4 C3 122.4(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
F2 C25 C24 119.4(2) . . ?
F2 C25 C26 118.7(2) . . ?
C24 C25 C26 121.9(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 -176.95(14) . . . . ?
Mn1 O1 C1 C6 2.8(3) . . . . ?
Mn1 O2 C28 C23 -8.0(3) . . . . ?
Mn1 O2 C28 C27 173.36(15) . . . . ?
Mn1 O3 C29 O4 -171.05(16) . . . . ?
Mn1 O3 C29 C30 9.8(4) . . . . ?
Mn1 O4 C29 O3 -159.51(17) 1_655 . . . ?
Mn1 O4 C29 C30 19.6(3) 1_655 . . . ?
Mn1 N2 C22 C23 2.9(3) . . . . ?
Mn1 N2 C15 C16 162.82(14) . . . . ?
Mn1 N2 C15 C8 37.69(18) . . . . ?
Mn1 N1 C7 C6 0.9(3) . . . . ?
Mn1 N1 C8 C15 28.27(19) . . . . ?
Mn1 N1 C8 C9 150.67(14) . . . . ?
O1 Mn1 O2 C28 -167.38(18) . . . . ?
O1 C1 C2 C3 179.84(19) . . . . ?
O1 C1 C6 C7 -3.1(3) . . . . ?
O1 C1 C6 C5 179.18(19) . . . . ?
O2 Mn1 O1 C1 179.26(17) . . . . ?
O2 C28 C23 C22 -5.0(3) . . . . ?
O2 C28 C23 C24 179.81(19) . . . . ?
O2 C28 C27 C26 -179.7(2) . . . . ?
O3 Mn1 O1 C1 81.23(17) . . . . ?
O3 Mn1 O2 C28 -71.73(18) . . . . ?
O4 Mn1 O1 C1 -83.15(17) 1_455 . . . ?
O4 Mn1 O2 C28 95.94(18) 1_455 . . . ?
F2 C25 C26 C27 177.8(2) . . . . ?
N2 Mn1 O2 C28 13.36(18) . . . . ?
N2 C22 C23 C28 7.3(3) . . . . ?
N2 C22 C23 C24 -177.38(19) . . . . ?
N2 C15 C8 N1 -41.8(2) . . . . ?
N2 C15 C8 C9 -167.36(16) . . . . ?
N1 Mn1 O1 C1 -0.75(18) . . . . ?
N1 C7 C6 C1 1.2(3) . . . . ?
N1 C7 C6 C5 179.0(2) . . . . ?
N1 C8 C9 C14 130.9(2) . . . . ?
N1 C8 C9 C10 -53.6(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C2 C1 C6 C7 176.59(19) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 F1 179.86(17) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C22 N2 C15 C16 -24.2(3) . . . . ?
C22 N2 C15 C8 -149.29(18) . . . . ?
C22 C23 C24 C25 -175.78(19) . . . . ?
C16 C15 C8 N1 -170.53(17) . . . . ?
C16 C15 C8 C9 63.9(2) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C16 C21 C20 C19 1.6(4) . . . . ?
C15 N2 C22 C23 -169.14(18) . . . . ?
C15 C16 C17 C18 175.9(2) . . . . ?
C15 C16 C21 C20 -177.0(2) . . . . ?
C15 C8 C9 C14 -107.8(2) . . . . ?
C15 C8 C9 C10 67.8(2) . . . . ?
C17 C16 C15 N2 129.2(2) . . . . ?
C17 C16 C15 C8 -106.9(2) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C7 N1 C8 C15 -156.3(2) . . . . ?
C7 N1 C8 C9 -33.9(3) . . . . ?
C7 C6 C5 C4 -176.76(19) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C23 C28 C27 C26 1.6(3) . . . . ?
C23 C24 C25 F2 -177.77(18) . . . . ?
C23 C24 C25 C26 2.3(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 F1 179.14(18) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C21 C16 C15 N2 -54.6(3) . . . . ?
C21 C16 C15 C8 69.4(3) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C21 C20 C19 C18 -1.3(4) . . . . ?
C8 N1 C7 C6 -174.00(19) . . . . ?
C8 C9 C10 C11 -175.7(2) . . . . ?
C24 C25 C26 C27 -2.2(3) . . . . ?
C13 C14 C9 C8 175.0(2) . . . . ?
C13 C14 C9 C10 -0.6(3) . . . . ?
C20 C19 C18 C17 0.1(5) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C27 C28 C23 C22 173.64(19) . . . . ?
C27 C28 C23 C24 -1.6(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.412
####################################################################### 
# 
# 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_mn-oac-fsal-ssdpeda
_database_code_depnum_ccdc_archive 'CCDC 2036019'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_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         'C30 H23 F2 Mn N2 O4, 0.5(O)'
_chemical_formula_sum            'C30 H23 F2 Mn N2 O4.50'
_chemical_formula_weight         576.44
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H23 F2 Mn N2 O4.5'
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'
Mn Mn 0.3368 0.7283 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.5321(4)
_cell_length_b                   17.0704(7)
_cell_length_c                   11.7309(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.224(6)
_cell_angle_gamma                90
_cell_volume                     1273.37(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5076
_cell_measurement_temperature    103
_cell_measurement_theta_max      31.3810
_cell_measurement_theta_min      2.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12534
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.436
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0767639000
_diffrn_orient_matrix_UB_12      0.0112746000
_diffrn_orient_matrix_UB_13      0.0504568000
_diffrn_orient_matrix_UB_21      -0.0338721000
_diffrn_orient_matrix_UB_22      0.0394897000
_diffrn_orient_matrix_UB_23      -0.0087193000
_diffrn_orient_matrix_UB_31      -0.0735254000
_diffrn_orient_matrix_UB_32      -0.0063529000
_diffrn_orient_matrix_UB_33      0.0351296000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_full    0.691
_reflns_Friedel_fraction_max     0.515
_reflns_number_gt                4347
_reflns_number_total             6017
_reflns_odcompleteness_completeness 89.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.37
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.614
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 1118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      0.999
_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)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C27(H27), C22(H22), C21(H21), C26(H26), C24(H24), C10(H10), C20(H20),
 C13(H13), C14(H14), C7(H7), C12(H12), C17(H17), C2(H2), C18(H18), C19(H19),
 C3(H3), C11(H11)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.79454(9) 0.52246(4) 0.51344(5) 0.01559(14) Uani 1 1 d . . . . .
F2 F 0.7961(4) 0.13658(14) 0.6767(2) 0.0244(6) Uani 1 1 d . . . . .
F1 F 0.5781(4) 0.86363(16) 0.2011(2) 0.0339(7) Uani 1 1 d . . . . .
O2 O 0.7618(4) 0.41953(16) 0.4557(3) 0.0167(6) Uani 1 1 d . . . . .
O3 O 0.4711(4) 0.53282(19) 0.5371(2) 0.0205(7) Uani 1 1 d . . . . .
O1 O 0.7470(5) 0.56478(16) 0.3619(3) 0.0186(7) Uani 1 1 d . . . . .
O4 O 0.1424(4) 0.5232(2) 0.5518(2) 0.0190(6) Uani 1 1 d . . . . .
N2 N 0.8474(5) 0.48661(19) 0.6791(3) 0.0150(7) Uani 1 1 d . . . . .
N1 N 0.8365(5) 0.62877(19) 0.5859(3) 0.0148(7) Uani 1 1 d . . . . .
C5 C 0.6843(6) 0.7786(3) 0.3625(4) 0.0201(9) Uani 1 1 d . . . . .
H5 H 0.6966 0.8221 0.4143 0.024 Uiso 1 1 calc R . . . .
C28 C 0.7726(7) 0.3529(3) 0.5145(4) 0.0160(10) Uani 1 1 d . . . . .
C27 C 0.7307(6) 0.2832(2) 0.4488(4) 0.0170(9) Uani 1 1 d . . . . .
H27 H 0.6971 0.2859 0.3657 0.020 Uiso 1 1 calc R . . . .
C23 C 0.8196(6) 0.3478(2) 0.6376(4) 0.0162(9) Uani 1 1 d . . . . .
C22 C 0.8533(7) 0.4148(2) 0.7129(4) 0.0177(10) Uani 1 1 d . . . . .
H22 H 0.8825 0.4055 0.7949 0.021 Uiso 1 1 calc R . . . .
C21 C 0.9350(7) 0.5494(3) 0.9846(4) 0.0223(10) Uani 1 1 d . . . . .
H21 H 0.7941 0.5659 0.9786 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7257(6) 0.7022(2) 0.4068(4) 0.0157(9) Uani 1 1 d . . . . .
C26 C 0.7375(6) 0.2112(3) 0.5029(4) 0.0194(10) Uani 1 1 d . . . . .
H26 H 0.7071 0.1646 0.4578 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9328(7) 0.6964(2) 0.7851(4) 0.0187(9) Uani 1 1 d . . . . .
C24 C 0.8295(6) 0.2731(2) 0.6914(4) 0.0190(9) Uani 1 1 d . . . . .
H24 H 0.8641 0.2687 0.7744 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6261(7) 0.7897(3) 0.2439(4) 0.0232(10) Uani 1 1 d . . . . .
C10 C 1.1131(7) 0.7276(2) 0.8543(4) 0.0244(10) Uani 1 1 d . . . . .
H10 H 1.2462 0.7066 0.8509 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7891(6) 0.2080(2) 0.6238(4) 0.0188(9) Uani 1 1 d . . . . .
C20 C 1.0685(7) 0.5400(2) 1.0937(4) 0.0272(11) Uani 1 1 d . . . . .
H20 H 1.0194 0.5503 1.1624 0.033 Uiso 1 1 calc R . . . .
C29 C 0.2894(7) 0.5055(2) 0.5036(4) 0.0156(9) Uani 1 1 d . . . . .
C16 C 1.0065(6) 0.5347(2) 0.8837(4) 0.0184(9) Uani 1 1 d . . . . .
C13 C 0.7290(8) 0.7920(3) 0.8625(4) 0.0305(11) Uani 1 1 d . . . . .
H13 H 0.5963 0.8140 0.8645 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9456(7) 0.6245(2) 0.7114(4) 0.0161(9) Uani 1 1 d . . . . .
H8 H 1.0980 0.6154 0.7143 0.019 Uiso 1 1 calc R . . . .
C14 C 0.7415(7) 0.7291(2) 0.7894(4) 0.0221(10) Uani 1 1 d . . . . .
H14 H 0.6162 0.7082 0.7415 0.026 Uiso 1 1 calc R . . . .
C7 C 0.7997(7) 0.6940(3) 0.5308(4) 0.0162(10) Uani 1 1 d . . . . .
H7 H 0.8234 0.7407 0.5760 0.019 Uiso 1 1 calc R . . . .
C15 C 0.8653(7) 0.5515(2) 0.7651(4) 0.0163(8) Uani 1 1 d . . . . .
H15 H 0.7213 0.5633 0.7765 0.020 Uiso 1 1 calc R . . . .
C12 C 0.9111(8) 0.8223(3) 0.9324(4) 0.0334(12) Uani 1 1 d . . . . .
H12 H 0.9042 0.8656 0.9824 0.040 Uiso 1 1 calc R . . . .
C1 C 0.7095(6) 0.6382(2) 0.3279(4) 0.0179(9) Uani 1 1 d . . . . .
C17 C 1.2113(7) 0.5101(2) 0.8926(4) 0.0219(10) Uani 1 1 d . . . . .
H17 H 1.2607 0.5003 0.8238 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2419(7) 0.4492(2) 0.4016(4) 0.0217(10) Uani 1 1 d . . . . .
H30A H 0.1651 0.4768 0.3314 0.033 Uiso 1 1 calc GR . . . .
H30B H 0.1558 0.4059 0.4195 0.033 Uiso 1 1 calc GR . . . .
H30C H 0.3739 0.4285 0.3876 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.6568(7) 0.6535(3) 0.2070(4) 0.0212(10) Uani 1 1 d . . . . .
H2 H 0.6489 0.6114 0.1532 0.025 Uiso 1 1 calc R . . . .
C18 C 1.3450(7) 0.4996(2) 1.0022(4) 0.0258(11) Uani 1 1 d . . . . .
H18 H 1.4848 0.4816 1.0084 0.031 Uiso 1 1 calc R . . . .
C19 C 1.2735(7) 0.5156(3) 1.1026(4) 0.0292(11) Uani 1 1 d . . . . .
H19 H 1.3657 0.5098 1.1775 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6164(7) 0.7287(3) 0.1655(4) 0.0256(10) Uani 1 1 d . . . . .
H3 H 0.5822 0.7385 0.0836 0.031 Uiso 1 1 calc R . . . .
C11 C 1.1012(8) 0.7900(3) 0.9293(5) 0.0364(13) Uani 1 1 d . . . . .
H11 H 1.2261 0.8101 0.9787 0.044 Uiso 1 1 calc R . . . .
O5 O 0.7122(12) 0.4153(5) 0.2006(7) 0.049(2) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.878(3) . ?
Mn1 O3 2.200(3) . ?
Mn1 O1 1.878(3) . ?
Mn1 O4 2.213(2) 1_655 ?
Mn1 N2 1.991(4) . ?
Mn1 N1 1.996(3) . ?
F2 C25 1.364(5) . ?
F1 C4 1.369(5) . ?
O2 C28 1.324(5) . ?
O3 C29 1.252(5) . ?
O1 C1 1.321(5) . ?
O4 Mn1 2.213(2) 1_455 ?
O4 C29 1.257(5) . ?
N2 C22 1.286(5) . ?
N2 C15 1.485(5) . ?
N1 C8 1.483(5) . ?
N1 C7 1.282(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(6) . ?
C5 C4 1.369(6) . ?
C28 C27 1.409(6) . ?
C28 C23 1.409(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(6) . ?
C23 C22 1.431(6) . ?
C23 C24 1.417(6) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(6) . ?
C21 C16 1.392(6) . ?
C6 C7 1.432(6) . ?
C6 C1 1.420(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(6) . ?
C9 C10 1.376(6) . ?
C9 C8 1.514(6) . ?
C9 C14 1.380(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(6) . ?
C4 C3 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(6) . ?
C29 C30 1.510(6) . ?
C16 C15 1.510(6) . ?
C16 C17 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C13 C12 1.382(7) . ?
C8 H8 1.0000 . ?
C8 C15 1.541(6) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C15 H15 1.0000 . ?
C12 H12 0.9500 . ?
C12 C11 1.367(7) . ?
C1 C2 1.406(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O3 95.00(12) . . ?
O2 Mn1 O1 92.17(13) . . ?
O2 Mn1 O4 96.07(13) . 1_655 ?
O2 Mn1 N2 92.55(13) . . ?
O2 Mn1 N1 176.02(15) . . ?
O3 Mn1 O4 160.88(10) . 1_655 ?
O1 Mn1 O3 97.64(12) . . ?
O1 Mn1 O4 97.47(12) . 1_655 ?
O1 Mn1 N2 175.28(14) . . ?
O1 Mn1 N1 91.75(14) . . ?
N2 Mn1 O3 81.88(12) . . ?
N2 Mn1 O4 82.09(12) . 1_655 ?
N2 Mn1 N1 83.54(14) . . ?
N1 Mn1 O3 85.15(12) . . ?
N1 Mn1 O4 82.74(13) . 1_655 ?
C28 O2 Mn1 128.9(3) . . ?
C29 O3 Mn1 143.1(3) . . ?
C1 O1 Mn1 129.0(3) . . ?
C29 O4 Mn1 139.6(3) . 1_455 ?
C22 N2 Mn1 125.5(3) . . ?
C22 N2 C15 120.6(4) . . ?
C15 N2 Mn1 113.8(2) . . ?
C8 N1 Mn1 111.5(3) . . ?
C7 N1 Mn1 125.7(3) . . ?
C7 N1 C8 122.4(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
O2 C28 C27 117.3(4) . . ?
O2 C28 C23 124.1(4) . . ?
C27 C28 C23 118.6(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C23 C22 123.4(4) . . ?
C28 C23 C24 119.3(4) . . ?
C24 C23 C22 117.3(4) . . ?
N2 C22 C23 125.6(4) . . ?
N2 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C16 120.2(4) . . ?
C16 C21 H21 119.9 . . ?
C5 C6 C7 117.3(4) . . ?
C5 C6 C1 119.6(4) . . ?
C1 C6 C7 123.0(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26 120.6 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 C14 118.8(4) . . ?
C14 C9 C8 121.2(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
F1 C4 C3 118.7(4) . . ?
C5 C4 F1 119.1(4) . . ?
C5 C4 C3 122.2(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
F2 C25 C26 118.6(4) . . ?
C24 C25 F2 118.9(4) . . ?
C24 C25 C26 122.5(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
O3 C29 O4 122.4(4) . . ?
O3 C29 C30 119.6(4) . . ?
O4 C29 C30 118.0(4) . . ?
C21 C16 C15 119.7(4) . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 C15 120.3(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(4) . . ?
N1 C8 C9 116.7(3) . . ?
N1 C8 H8 106.9 . . ?
N1 C8 C15 108.3(3) . . ?
C9 C8 H8 106.9 . . ?
C9 C8 C15 110.7(3) . . ?
C15 C8 H8 106.9 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N1 C7 C6 125.4(4) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N2 C15 C16 114.9(3) . . ?
N2 C15 C8 107.8(3) . . ?
N2 C15 H15 108.1 . . ?
C16 C15 C8 109.7(3) . . ?
C16 C15 H15 108.1 . . ?
C8 C15 H15 108.1 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
O1 C1 C6 123.6(4) . . ?
O1 C1 C2 117.8(4) . . ?
C2 C1 C6 118.6(4) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_mn-oac-clsal-ssdpeda
_database_code_depnum_ccdc_archive 'CCDC 2036018'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_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(C30 H23 Cl2 Mn N2 O4), 0.7(O1)'
_chemical_formula_sum            'C60 H46 Cl4 Mn2 N4 O8.70'
_chemical_formula_weight         1213.89
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H23.7 Cl2 Mn N2 O4.35'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.5703(2)
_cell_length_b                   17.9817(4)
_cell_length_c                   45.3393(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5356.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16663
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.9780
_cell_measurement_theta_min      1.7460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2486
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            52231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.393
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431422000
_diffrn_orient_matrix_UB_12      0.0189210000
_diffrn_orient_matrix_UB_13      0.0122083000
_diffrn_orient_matrix_UB_21      -0.0818253000
_diffrn_orient_matrix_UB_22      0.0257541000
_diffrn_orient_matrix_UB_23      -0.0001972000
_diffrn_orient_matrix_UB_31      -0.0557147000
_diffrn_orient_matrix_UB_32      -0.0231633000
_diffrn_orient_matrix_UB_33      0.0097575000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                10522
_reflns_number_total             16175
_reflns_odcompleteness_completeness 93.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.512
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 3005 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         16175
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      0.997
_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)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C31, C36, C37, C32, N3, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
 C28, C27, C23, C22, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
C31 \\sim C36 \\sim C37 \\sim C32 \\sim N3 \\sim O5: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C28 \\sim C27 \\sim C23 \\sim C22 \\sim O2: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: O9(0.7)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C15(H15), C45(H45), C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C35(H35), C56(H56), C24(H24), C57(H57), C2(H2), C26(H26), C40(H40),
 C37(H37), C3(H3), C54(H54), C17(H17), C47(H47), C27(H27), C21(H21), C32(H32),
 C44(H44), C5(H5), C22(H22), C18(H18), C19(H19), C7(H7), C10(H10), C41(H41),
 C51(H51), C14(H14), C48(H48), C50(H50), C43(H43), C20(H20), C13(H13), C33(H33),
  C11(H11), C12(H12), C42(H42), C49(H49)
5.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn2 Mn 0.43366(12) 0.50619(4) 0.61955(2) 0.01082(17) Uani 1 1 d . . . . .
Mn1 Mn 0.48142(12) 0.46881(4) 0.37535(2) 0.01142(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4366(2) 0.85554(6) 0.32960(3) 0.0194(3) Uani 1 1 d . . . . .
Cl4 Cl 0.4689(2) 0.12879(6) 0.56252(3) 0.0202(3) Uani 1 1 d . . . . .
Cl3 Cl 0.4660(2) 0.84175(7) 0.70837(3) 0.0251(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4235(2) 0.11802(7) 0.45439(3) 0.0272(4) Uani 1 1 d . . . . .
O5 O 0.4216(5) 0.53995(18) 0.65891(8) 0.0141(7) Uani 1 1 d . U . . .
O6 O 0.4419(6) 0.40543(17) 0.63139(7) 0.0132(8) Uani 1 1 d . . . . .
O3 O 0.1486(5) 0.45988(19) 0.37017(9) 0.0154(9) Uani 1 1 d . . . . .
O1 O 0.4944(6) 0.42613(17) 0.41295(7) 0.0156(8) Uani 1 1 d . . . . .
O8 O 1.0998(5) 0.5106(2) 0.61049(8) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.4765(5) 0.56753(17) 0.39044(7) 0.0135(7) Uani 1 1 d . U . . .
O4 O -0.1859(5) 0.4667(2) 0.36609(9) 0.0165(9) Uani 1 1 d . . . . .
O7 O 0.7660(5) 0.5215(2) 0.61364(8) 0.0171(9) Uani 1 1 d . . . . .
N3 N 0.4125(6) 0.6091(2) 0.60369(9) 0.0103(8) Uani 1 1 d . U . . .
N2 N 0.4660(6) 0.5037(2) 0.33375(9) 0.0115(9) Uani 1 1 d . . . . .
N4 N 0.4521(6) 0.4799(2) 0.57692(9) 0.0104(9) Uani 1 1 d . . . . .
N1 N 0.4960(6) 0.3688(2) 0.35617(9) 0.0116(9) Uani 1 1 d . . . . .
C39 C 0.3940(8) 0.6831(3) 0.55628(12) 0.0130(12) Uani 1 1 d . . . . .
C58 C 0.4448(8) 0.3456(2) 0.61451(11) 0.0108(10) Uani 1 1 d . . . . .
C52 C 0.4478(8) 0.4136(3) 0.56631(11) 0.0124(11) Uani 1 1 d . . . . .
H52 H 0.4476 0.4088 0.5454 0.015 Uiso 1 1 calc R . . . .
C35 C 0.4509(8) 0.7447(3) 0.66321(11) 0.0126(11) Uani 1 1 d . . . . .
H35 H 0.4548 0.7874 0.6509 0.015 Uiso 1 1 calc R . . . .
C56 C 0.4605(8) 0.2095(3) 0.61302(12) 0.0167(12) Uani 1 1 d . . . . .
H56 H 0.4675 0.1632 0.6231 0.020 Uiso 1 1 calc R . . . .
C24 C 0.4493(8) 0.7065(3) 0.33081(12) 0.0151(11) Uani 1 1 d . . . . .
H24 H 0.4431 0.7097 0.3099 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4592(8) 0.6358(3) 0.34463(11) 0.0133(8) Uani 1 1 d . U . . .
C57 C 0.4531(8) 0.2758(3) 0.62904(12) 0.0145(11) Uani 1 1 d . . . . .
H57 H 0.4535 0.2742 0.6500 0.017 Uiso 1 1 calc R . . . .
C2 C 0.4703(8) 0.3394(3) 0.45157(12) 0.0176(12) Uani 1 1 d . . . . .
H2 H 0.4791 0.3787 0.4655 0.021 Uiso 1 1 calc R . . . .
C6 C 0.4622(8) 0.2964(3) 0.40070(12) 0.0130(11) Uani 1 1 d . . . . .
C1 C 0.4742(8) 0.3559(3) 0.42107(11) 0.0138(11) Uani 1 1 d . . . . .
C26 C 0.4580(8) 0.7666(2) 0.37799(12) 0.0152(11) Uani 1 1 d . . . . .
H26 H 0.4572 0.8111 0.3893 0.018 Uiso 1 1 calc R . . . .
C53 C 0.4432(8) 0.3454(3) 0.58358(11) 0.0129(11) Uani 1 1 d . . . . .
C16 C 0.5359(8) 0.4625(2) 0.28198(11) 0.0126(11) Uani 1 1 d . . . . .
C40 C 0.5814(9) 0.7179(3) 0.55577(12) 0.0170(12) Uani 1 1 d . . . . .
H40 H 0.6946 0.6956 0.5653 0.020 Uiso 1 1 calc R . . . .
C38 C 0.3641(8) 0.6092(3) 0.57197(11) 0.0112(11) Uani 1 1 d . . . . .
H38 H 0.2167 0.5962 0.5701 0.013 Uiso 1 1 calc R . . . .
C37 C 0.4201(7) 0.6696(3) 0.61901(11) 0.0102(8) Uani 1 1 d . U . . .
H37 H 0.4119 0.7154 0.6086 0.012 Uiso 1 1 calc R . . . .
C55 C 0.4577(8) 0.2113(3) 0.58255(12) 0.0144(11) Uani 1 1 d . . . . .
C3 C 0.4540(9) 0.2671(3) 0.46125(12) 0.0188(12) Uani 1 1 d . . . . .
H3 H 0.4520 0.2567 0.4818 0.023 Uiso 1 1 calc R . . . .
C54 C 0.4468(8) 0.2782(3) 0.56775(12) 0.0140(11) Uani 1 1 d . . . . .
H54 H 0.4417 0.2789 0.5468 0.017 Uiso 1 1 calc R . . . .
C46 C 0.4312(8) 0.5349(2) 0.52589(11) 0.0126(11) Uani 1 1 d . . . . .
C9 C 0.5149(8) 0.3061(3) 0.30571(11) 0.0149(12) Uani 1 1 d . . . . .
C28 C 0.4693(8) 0.6312(2) 0.37565(11) 0.0129(7) Uani 1 1 d . U . . .
C17 C 0.7396(8) 0.4856(3) 0.27981(13) 0.0166(12) Uani 1 1 d . . . . .
H17 H 0.8219 0.4883 0.2970 0.020 Uiso 1 1 calc R . . . .
C15 C 0.4499(8) 0.4427(3) 0.31158(11) 0.0125(11) Uani 1 1 d . . . . .
H15 H 0.3023 0.4309 0.3089 0.015 Uiso 1 1 calc R . . . .
C47 C 0.2331(9) 0.5189(3) 0.51742(12) 0.0172(12) Uani 1 1 d . . . . .
H47 H 0.1305 0.5134 0.5320 0.021 Uiso 1 1 calc R . . . .
C31 C 0.4347(8) 0.6091(3) 0.66889(11) 0.0127(7) Uani 1 1 d . U . . .
C25 C 0.4487(8) 0.7699(2) 0.34739(12) 0.0136(11) Uani 1 1 d . . . . .
C34 C 0.4559(9) 0.7526(3) 0.69311(12) 0.0171(12) Uani 1 1 d . . . . .
C27 C 0.4686(8) 0.6980(3) 0.39186(12) 0.0148(9) Uani 1 1 d . U . . .
H27 H 0.4756 0.6960 0.4128 0.018 Uiso 1 1 calc R . . . .
C21 C 0.4215(9) 0.4577(3) 0.25675(12) 0.0178(12) Uani 1 1 d . . . . .
H21 H 0.2841 0.4415 0.2580 0.021 Uiso 1 1 calc R . . . .
C32 C 0.4389(8) 0.6205(3) 0.69946(11) 0.0148(9) Uani 1 1 d . U . . .
H32 H 0.4343 0.5786 0.7122 0.018 Uiso 1 1 calc R . . . .
C59 C 0.9334(8) 0.4945(3) 0.62240(11) 0.0128(10) Uani 1 1 d . . . . .
C45 C 0.4847(8) 0.5458(2) 0.55782(11) 0.0121(11) Uani 1 1 d . . . . .
H45 H 0.6323 0.5591 0.5589 0.015 Uiso 1 1 calc R . . . .
C44 C 0.2302(8) 0.7155(3) 0.54161(12) 0.0149(12) Uani 1 1 d . . . . .
H44 H 0.1014 0.6916 0.5417 0.018 Uiso 1 1 calc R . . . .
C5 C 0.4452(8) 0.2219(3) 0.41159(12) 0.0155(11) Uani 1 1 d . . . . .
H5 H 0.4373 0.1814 0.3982 0.019 Uiso 1 1 calc R . . . .
C22 C 0.4573(8) 0.5718(3) 0.32545(12) 0.0141(9) Uani 1 1 d . U . . .
H22 H 0.4489 0.5809 0.3049 0.017 Uiso 1 1 calc R . . . .
C18 C 0.8208(8) 0.5044(3) 0.25248(13) 0.0187(12) Uani 1 1 d . . . . .
H18 H 0.9580 0.5206 0.2511 0.022 Uiso 1 1 calc R . . . .
C19 C 0.7021(9) 0.4995(3) 0.22738(13) 0.0207(13) Uani 1 1 d . . . . .
H19 H 0.7577 0.5122 0.2087 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5539(8) 0.3738(2) 0.32469(11) 0.0130(11) Uani 1 1 d . . . . .
H8 H 0.7038 0.3833 0.3241 0.016 Uiso 1 1 calc R . . . .
C7 C 0.4833(8) 0.3054(3) 0.36963(11) 0.0132(11) Uani 1 1 d . . . . .
H7 H 0.4886 0.2616 0.3579 0.016 Uiso 1 1 calc R . . . .
C10 C 0.6694(9) 0.2778(3) 0.28843(13) 0.0206(13) Uani 1 1 d . . . . .
H10 H 0.8025 0.2982 0.2898 0.025 Uiso 1 1 calc R . . . .
C41 C 0.6047(9) 0.7857(3) 0.54127(13) 0.0202(13) Uani 1 1 d . . . . .
H41 H 0.7331 0.8100 0.5412 0.024 Uiso 1 1 calc R . . . .
C36 C 0.4400(8) 0.6732(3) 0.65058(11) 0.0115(8) Uani 1 1 d . U . . .
C29 C -0.0188(8) 0.4897(2) 0.37660(11) 0.0135(11) Uani 1 1 d . . . . .
C51 C 0.5769(9) 0.5434(3) 0.50422(12) 0.0199(13) Uani 1 1 d . . . . .
H51 H 0.7135 0.5542 0.5096 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3223(9) 0.2746(3) 0.30402(13) 0.0210(13) Uani 1 1 d . . . . .
H14 H 0.2157 0.2936 0.3160 0.025 Uiso 1 1 calc R . . . .
C48 C 0.1836(9) 0.5109(3) 0.48798(13) 0.0214(13) Uani 1 1 d . . . . .
H48 H 0.0479 0.4988 0.4825 0.026 Uiso 1 1 calc R . . . .
C60 C 0.9335(9) 0.4431(3) 0.64852(12) 0.0204(12) Uani 1 1 d . . . . .
H60A H 1.0397 0.4053 0.6460 0.031 Uiso 1 1 calc GR . . . .
H60B H 0.8006 0.4187 0.6501 0.031 Uiso 1 1 calc GR . . . .
H60C H 0.9604 0.4717 0.6665 0.031 Uiso 1 1 calc GR . . . .
C50 C 0.5257(10) 0.5361(3) 0.47438(12) 0.0239(13) Uani 1 1 d . . . . .
H50 H 0.6273 0.5421 0.4597 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4405(9) 0.2093(3) 0.44101(13) 0.0184(12) Uani 1 1 d . . . . .
C43 C 0.2537(9) 0.7825(3) 0.52694(13) 0.0229(14) Uani 1 1 d . . . . .
H43 H 0.1417 0.8043 0.5169 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5026(9) 0.4761(3) 0.22950(12) 0.0206(13) Uani 1 1 d . . . . .
H20 H 0.4208 0.4725 0.2123 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2832(10) 0.2157(3) 0.28496(14) 0.0280(15) Uani 1 1 d . . . . .
H13 H 0.1513 0.1942 0.2840 0.034 Uiso 1 1 calc R . . . .
C33 C 0.4492(8) 0.6904(3) 0.71154(12) 0.0184(12) Uani 1 1 d . . . . .
H33 H 0.4519 0.6964 0.7324 0.022 Uiso 1 1 calc R . . . .
C30 C -0.0250(9) 0.5542(3) 0.39822(13) 0.0225(13) Uani 1 1 d . . . . .
H30A H -0.0943 0.5385 0.4163 0.034 Uiso 1 1 calc GR . . . .
H30B H -0.0988 0.5959 0.3894 0.034 Uiso 1 1 calc GR . . . .
H30C H 0.1143 0.5697 0.4029 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.6310(10) 0.2192(3) 0.26891(15) 0.0304(16) Uani 1 1 d . . . . .
H11 H 0.7372 0.2007 0.2567 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4401(11) 0.1886(3) 0.26730(13) 0.0299(15) Uani 1 1 d . . . . .
H12 H 0.4148 0.1487 0.2541 0.036 Uiso 1 1 calc R . . . .
C42 C 0.4408(10) 0.8175(3) 0.52698(13) 0.0258(14) Uani 1 1 d . . . . .
H42 H 0.4568 0.8637 0.5171 0.031 Uiso 1 1 calc R . . . .
C49 C 0.3297(10) 0.5204(3) 0.46634(13) 0.0251(14) Uani 1 1 d . . . . .
H49 H 0.2943 0.5160 0.4461 0.030 Uiso 1 1 calc R . . . .
O9 O 0.3916(10) 0.4118(4) 0.70041(15) 0.0471(19) Uani 0.7 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O5 1.886(4) . ?
Mn2 O6 1.891(3) . ?
Mn2 O8 2.233(3) 1_455 ?
Mn2 O7 2.217(4) . ?
Mn2 N3 1.990(4) . ?
Mn2 N4 1.994(4) . ?
Mn1 O3 2.205(3) . ?
Mn1 O1 1.872(3) . ?
Mn1 O2 1.903(3) . ?
Mn1 O4 2.226(4) 1_655 ?
Mn1 N2 1.990(4) . ?
Mn1 N1 2.000(4) . ?
Cl2 C25 1.739(5) . ?
Cl4 C55 1.742(5) . ?
Cl3 C34 1.747(5) . ?
Cl1 C4 1.753(5) . ?
O5 C31 1.326(6) . ?
O6 C58 1.321(5) . ?
O3 C29 1.258(6) . ?
O1 C1 1.321(5) . ?
O8 Mn2 2.233(3) 1_655 ?
O8 C59 1.253(6) . ?
O2 C28 1.328(5) . ?
O4 Mn1 2.226(4) 1_455 ?
O4 C29 1.266(6) . ?
O7 C59 1.266(6) . ?
N3 C38 1.473(6) . ?
N3 C37 1.292(6) . ?
N2 C15 1.492(6) . ?
N2 C22 1.283(6) . ?
N4 C52 1.286(6) . ?
N4 C45 1.483(5) . ?
N1 C8 1.480(6) . ?
N1 C7 1.296(6) . ?
C39 C40 1.382(7) . ?
C39 C38 1.519(7) . ?
C39 C44 1.394(7) . ?
C58 C57 1.418(6) . ?
C58 C53 1.402(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.455(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.364(7) . ?
C35 C36 1.408(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(7) . ?
C56 C55 1.382(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.418(7) . ?
C24 C25 1.367(7) . ?
C23 C28 1.411(7) . ?
C23 C22 1.442(6) . ?
C57 H57 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.415(7) . ?
C2 C3 1.377(7) . ?
C6 C1 1.416(7) . ?
C6 C5 1.431(6) . ?
C6 C7 1.425(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(7) . ?
C26 C27 1.387(6) . ?
C53 C54 1.406(6) . ?
C16 C17 1.404(7) . ?
C16 C15 1.499(7) . ?
C16 C21 1.372(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(7) . ?
C38 H38 1.0000 . ?
C38 C45 1.530(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.438(7) . ?
C55 C54 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C54 H54 0.9500 . ?
C46 C47 1.387(8) . ?
C46 C45 1.502(7) . ?
C46 C51 1.380(7) . ?
C9 C8 1.512(6) . ?
C9 C10 1.380(7) . ?
C9 C14 1.389(7) . ?
C28 C27 1.407(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(7) . ?
C15 H15 1.0000 . ?
C15 C8 1.535(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(7) . ?
C31 C32 1.402(7) . ?
C31 C36 1.422(6) . ?
C34 C33 1.397(7) . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(7) . ?
C59 C60 1.503(7) . ?
C45 H45 1.0000 . ?
C44 H44 0.9500 . ?
C44 C43 1.384(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.353(7) . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(8) . ?
C8 H8 1.0000 . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.398(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(8) . ?
C29 C30 1.519(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.400(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.368(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(8) . ?
C20 H20 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.393(9) . ?
C33 H33 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.372(9) . ?
C12 H12 0.9500 . ?
C42 H42 0.9500 . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn2 O6 92.35(14) . . ?
O5 Mn2 O8 96.97(15) . 1_455 ?
O5 Mn2 O7 96.64(15) . . ?
O5 Mn2 N3 92.27(16) . . ?
O5 Mn2 N4 174.83(15) . . ?
O6 Mn2 O8 96.56(15) . 1_455 ?
O6 Mn2 O7 97.18(15) . . ?
O6 Mn2 N3 174.71(17) . . ?
O6 Mn2 N4 92.67(15) . . ?
O7 Mn2 O8 160.20(13) . 1_455 ?
N3 Mn2 O8 80.33(15) . 1_455 ?
N3 Mn2 O7 84.83(16) . . ?
N3 Mn2 N4 82.77(16) . . ?
N4 Mn2 O8 83.67(15) . 1_455 ?
N4 Mn2 O7 81.51(16) . . ?
O3 Mn1 O4 162.24(13) . 1_655 ?
O1 Mn1 O3 96.45(16) . . ?
O1 Mn1 O2 93.20(14) . . ?
O1 Mn1 O4 96.89(16) . 1_655 ?
O1 Mn1 N2 174.16(15) . . ?
O1 Mn1 N1 91.43(15) . . ?
O2 Mn1 O3 95.13(15) . . ?
O2 Mn1 O4 95.78(15) . 1_655 ?
O2 Mn1 N2 92.62(15) . . ?
O2 Mn1 N1 174.96(16) . . ?
N2 Mn1 O3 82.61(16) . . ?
N2 Mn1 O4 82.93(16) . 1_655 ?
N2 Mn1 N1 82.76(16) . . ?
N1 Mn1 O3 86.31(15) . . ?
N1 Mn1 O4 81.69(15) . 1_655 ?
C31 O5 Mn2 128.5(3) . . ?
C58 O6 Mn2 128.1(3) . . ?
C29 O3 Mn1 144.2(3) . . ?
C1 O1 Mn1 129.9(3) . . ?
C59 O8 Mn2 140.3(3) . 1_655 ?
C28 O2 Mn1 128.6(3) . . ?
C29 O4 Mn1 140.8(3) . 1_455 ?
C59 O7 Mn2 140.4(3) . . ?
C38 N3 Mn2 111.7(3) . . ?
C37 N3 Mn2 125.9(4) . . ?
C37 N3 C38 122.2(4) . . ?
C15 N2 Mn1 114.2(3) . . ?
C22 N2 Mn1 125.5(3) . . ?
C22 N2 C15 120.1(4) . . ?
C52 N4 Mn2 125.5(3) . . ?
C52 N4 C45 121.7(4) . . ?
C45 N4 Mn2 112.7(3) . . ?
C8 N1 Mn1 112.2(3) . . ?
C7 N1 Mn1 125.7(4) . . ?
C7 N1 C8 121.6(4) . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 C44 119.3(5) . . ?
C44 C39 C38 119.3(5) . . ?
O6 C58 C57 116.9(4) . . ?
O6 C58 C53 125.5(4) . . ?
C53 C58 C57 117.6(4) . . ?
N4 C52 H52 117.3 . . ?
N4 C52 C53 125.5(5) . . ?
C53 C52 H52 117.3 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C24 C23 C22 116.6(5) . . ?
C28 C23 C24 119.7(4) . . ?
C28 C23 C22 123.7(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.0(5) . . ?
C56 C57 H57 119.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.7(5) . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 C7 123.6(4) . . ?
C7 C6 C5 117.1(5) . . ?
O1 C1 C2 118.3(4) . . ?
O1 C1 C6 123.1(5) . . ?
C2 C1 C6 118.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C58 C53 C52 122.5(4) . . ?
C58 C53 C54 120.8(4) . . ?
C54 C53 C52 116.7(5) . . ?
C17 C16 C15 119.5(5) . . ?
C21 C16 C17 118.8(5) . . ?
C21 C16 C15 121.7(5) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
N3 C38 C39 115.5(4) . . ?
N3 C38 H38 106.9 . . ?
N3 C38 C45 107.2(4) . . ?
C39 C38 H38 106.9 . . ?
C39 C38 C45 112.8(4) . . ?
C45 C38 H38 106.9 . . ?
N3 C37 H37 117.4 . . ?
N3 C37 C36 125.2(4) . . ?
C36 C37 H37 117.4 . . ?
C56 C55 Cl4 120.0(4) . . ?
C54 C55 Cl4 119.5(4) . . ?
C54 C55 C56 120.5(5) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(5) . . ?
C55 C54 H54 119.9 . . ?
C47 C46 C45 120.9(5) . . ?
C51 C46 C47 118.5(5) . . ?
C51 C46 C45 120.6(5) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 C14 119.3(5) . . ?
C14 C9 C8 120.9(5) . . ?
O2 C28 C23 123.7(4) . . ?
O2 C28 C27 118.2(5) . . ?
C27 C28 C23 118.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
N2 C15 C16 113.7(4) . . ?
N2 C15 H15 107.9 . . ?
N2 C15 C8 107.5(4) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C8 111.8(4) . . ?
C8 C15 H15 107.9 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.7 . . ?
O5 C31 C32 118.5(4) . . ?
O5 C31 C36 124.3(5) . . ?
C32 C31 C36 117.2(4) . . ?
C24 C25 Cl2 119.0(4) . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 Cl2 120.2(4) . . ?
C35 C34 Cl3 119.4(4) . . ?
C35 C34 C33 120.7(5) . . ?
C33 C34 Cl3 120.0(4) . . ?
C26 C27 C28 121.5(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(5) . . ?
C33 C32 H32 119.0 . . ?
O8 C59 O7 122.3(5) . . ?
O8 C59 C60 118.8(5) . . ?
O7 C59 C60 118.9(5) . . ?
N4 C45 C38 106.0(4) . . ?
N4 C45 C46 115.1(4) . . ?
N4 C45 H45 107.7 . . ?
C38 C45 H45 107.7 . . ?
C46 C45 C38 112.3(4) . . ?
C46 C45 H45 107.7 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
N2 C22 C23 125.8(5) . . ?
N2 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
N1 C8 C9 117.2(4) . . ?
N1 C8 C15 107.9(4) . . ?
N1 C8 H8 106.8 . . ?
C9 C8 C15 110.7(4) . . ?
C9 C8 H8 106.8 . . ?
C15 C8 H8 106.8 . . ?
N1 C7 C6 124.8(4) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C35 C36 C37 116.8(4) . . ?
C35 C36 C31 120.3(5) . . ?
C31 C36 C37 122.8(4) . . ?
O3 C29 O4 122.1(4) . . ?
O3 C29 C30 119.9(5) . . ?
O4 C29 C30 118.0(5) . . ?
C46 C51 H51 119.6 . . ?
C46 C51 C50 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.2(6) . . ?
C49 C50 H50 119.9 . . ?
C3 C4 Cl1 118.4(4) . . ?
C5 C4 Cl1 120.0(4) . . ?
C5 C4 C3 121.5(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43 120.2 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(6) . . ?
C12 C13 H13 120.4 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(6) . . ?
C50 C49 H49 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_mn-clsal-rrdpeda-oac
_database_code_depnum_ccdc_archive 'CCDC 2036015'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_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(C30 H23 Cl2 Mn N2 O4), 0.7(O1)'
_chemical_formula_sum            'C60 H46 Cl4 Mn2 N4 O8.70'
_chemical_formula_weight         1213.89
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H46 Cl4 Mn2 N4 O8.70'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.57530(10)
_cell_length_b                   17.9896(4)
_cell_length_c                   45.3418(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5363.35(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26871
_cell_measurement_temperature    103
_cell_measurement_theta_max      31.0740
_cell_measurement_theta_min      1.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2486
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            44608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1045044000
_diffrn_orient_matrix_UB_12      -0.0066268000
_diffrn_orient_matrix_UB_13      -0.0028097000
_diffrn_orient_matrix_UB_21      0.0015773000
_diffrn_orient_matrix_UB_22      -0.0271806000
_diffrn_orient_matrix_UB_23      0.0113255000
_diffrn_orient_matrix_UB_31      -0.0264773000
_diffrn_orient_matrix_UB_32      -0.0278074000
_diffrn_orient_matrix_UB_33      -0.0104202000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10659
_reflns_number_total             12336
_reflns_odcompleteness_completeness 94.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.13
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.420
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 4030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O9(0.7)
3.a Ternary CH refined with riding coordinates:
 C45(H45), C38(H38), C8(H8), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C5(H5), C3(H3), C27(H27), C32(H32), C54(H54), C47(H47),
 C35(H35), C10(H10), C52(H52), C2(H2), C26(H26), C44(H44), C7(H7), C57(H57),
 C24(H24), C22(H22), C14(H14), C12(H12), C51(H51), C48(H48), C17(H17), C11(H11),
  C40(H40), C56(H56), C21(H21), C43(H43), C41(H41), C49(H49), C18(H18),
 C13(H13), C19(H19), C20(H20), C50(H50), C42(H42)
3.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn2 Mn 0.56594(8) 0.50613(3) 0.61965(2) 0.01073(11) Uani 1 1 d . . . . .
Mn1 Mn 0.51731(8) 0.46908(3) 0.37536(2) 0.01125(12) Uani 1 1 d . . . . .
Cl1 Cl 0.56265(14) 0.85599(5) 0.32953(2) 0.01883(19) Uani 1 1 d . . . . .
Cl3 Cl 0.53009(14) 0.12861(5) 0.56255(2) 0.01977(19) Uani 1 1 d . . . . .
Cl4 Cl 0.53344(16) 0.84207(5) 0.70847(2) 0.0242(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57731(15) 0.11818(5) 0.45446(2) 0.0259(2) Uani 1 1 d . . . . .
O6 O 0.5780(4) 0.54034(13) 0.65908(5) 0.0145(5) Uani 1 1 d . . . . .
O5 O 0.5582(4) 0.40551(12) 0.63133(5) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.5037(4) 0.42633(12) 0.41300(5) 0.0154(5) Uani 1 1 d . . . . .
O1 O 0.5221(4) 0.56771(12) 0.39042(5) 0.0133(5) Uani 1 1 d . . . . .
O3 O 0.8504(3) 0.46035(14) 0.37023(5) 0.0153(5) Uani 1 1 d . . . . .
O8 O -0.1008(3) 0.51065(14) 0.61045(5) 0.0168(6) Uani 1 1 d . . . . .
O4 O 1.1849(3) 0.46689(14) 0.36620(5) 0.0157(5) Uani 1 1 d . . . . .
O7 O 0.2343(3) 0.52117(14) 0.61385(5) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.5870(4) 0.60925(16) 0.60375(6) 0.0116(6) Uani 1 1 d . . . . .
N1 N 0.5339(4) 0.50389(15) 0.33364(5) 0.0116(6) Uani 1 1 d . . . . .
N3 N 0.5471(4) 0.47940(15) 0.57702(5) 0.0107(6) Uani 1 1 d . . . . .
N2 N 0.5031(4) 0.36895(15) 0.35618(5) 0.0125(6) Uani 1 1 d . . . . .
C46 C 0.6066(5) 0.68275(19) 0.55626(7) 0.0114(7) Uani 1 1 d . . . . .
C37 C 0.5508(5) 0.41350(19) 0.56623(7) 0.0128(7) Uani 1 1 d . . . . .
H37 H 0.5493 0.4088 0.5454 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5398(5) 0.63643(19) 0.34449(7) 0.0139(7) Uani 1 1 d . . . . .
C31 C 0.5548(5) 0.34509(18) 0.61486(7) 0.0121(7) Uani 1 1 d . . . . .
C33 C 0.5387(5) 0.20953(19) 0.61327(7) 0.0160(7) Uani 1 1 d . . . . .
H33 H 0.5306 0.1633 0.6234 0.019 Uiso 1 1 calc R . . . .
C5 C 0.5497(5) 0.70674(19) 0.33080(7) 0.0141(7) Uani 1 1 d . . . . .
H5 H 0.5552 0.7099 0.3099 0.017 Uiso 1 1 calc R . . . .
C9 C 0.4621(5) 0.46292(18) 0.28181(7) 0.0141(7) Uani 1 1 d . . . . .
C3 C 0.5430(5) 0.76680(18) 0.37794(7) 0.0151(7) Uani 1 1 d . . . . .
H3 H 0.5455 0.8112 0.3893 0.018 Uiso 1 1 calc R . . . .
C27 C 0.5276(6) 0.3393(2) 0.45156(7) 0.0187(8) Uani 1 1 d . . . . .
H27 H 0.5176 0.3786 0.4655 0.022 Uiso 1 1 calc R . . . .
C32 C 0.5467(5) 0.27535(19) 0.62912(7) 0.0156(7) Uani 1 1 d . . . . .
H32 H 0.5468 0.2735 0.6501 0.019 Uiso 1 1 calc R . . . .
C54 C 0.5480(5) 0.74443(19) 0.66324(7) 0.0147(7) Uani 1 1 d . . . . .
H54 H 0.5437 0.7870 0.6509 0.018 Uiso 1 1 calc R . . . .
C23 C 0.5368(5) 0.29591(18) 0.40091(7) 0.0138(7) Uani 1 1 d . . . . .
C28 C 0.5243(5) 0.35598(19) 0.42109(7) 0.0141(7) Uani 1 1 d . . . . .
C47 C 0.4183(6) 0.7185(2) 0.55578(7) 0.0170(8) Uani 1 1 d . . . . .
H47 H 0.3051 0.6966 0.5655 0.020 Uiso 1 1 calc R . . . .
C35 C 0.5518(5) 0.27792(19) 0.56779(7) 0.0148(7) Uani 1 1 d . . . . .
H35 H 0.5547 0.2784 0.5468 0.018 Uiso 1 1 calc R . . . .
C36 C 0.5571(5) 0.34559(19) 0.58346(7) 0.0132(7) Uani 1 1 d . . . . .
C1 C 0.5307(5) 0.63128(18) 0.37564(7) 0.0128(7) Uani 1 1 d . . . . .
C45 C 0.6363(5) 0.60944(19) 0.57197(7) 0.0116(7) Uani 1 1 d . . . . .
H45 H 0.7836 0.5963 0.5701 0.014 Uiso 1 1 calc R . . . .
C34 C 0.5424(5) 0.21114(18) 0.58263(7) 0.0150(7) Uani 1 1 d . . . . .
C10 C 0.2597(5) 0.4858(2) 0.27967(7) 0.0157(8) Uani 1 1 d . . . . .
H10 H 0.1773 0.4887 0.2968 0.019 Uiso 1 1 calc R . . . .
C38 C 0.5149(5) 0.54595(18) 0.55781(6) 0.0124(7) Uani 1 1 d . . . . .
H38 H 0.3675 0.5594 0.5589 0.015 Uiso 1 1 calc R . . . .
C52 C 0.5786(5) 0.66957(19) 0.61902(7) 0.0115(7) Uani 1 1 d . . . . .
H52 H 0.5854 0.7153 0.6086 0.014 Uiso 1 1 calc R . . . .
C2 C 0.5307(5) 0.69830(19) 0.39182(7) 0.0160(7) Uani 1 1 d . . . . .
H2 H 0.5222 0.6964 0.4127 0.019 Uiso 1 1 calc R . . . .
C39 C 0.5683(5) 0.53488(18) 0.52583(7) 0.0131(7) Uani 1 1 d . . . . .
C26 C 0.5449(6) 0.2677(2) 0.46148(7) 0.0198(8) Uani 1 1 d . . . . .
H26 H 0.5474 0.2576 0.4820 0.024 Uiso 1 1 calc R . . . .
C58 C 0.5650(5) 0.60942(18) 0.66910(7) 0.0119(7) Uani 1 1 d . . . . .
C44 C 0.7675(6) 0.5190(2) 0.51753(7) 0.0167(8) Uani 1 1 d . . . . .
H44 H 0.8697 0.5138 0.5322 0.020 Uiso 1 1 calc R . . . .
C16 C 0.4849(5) 0.30632(19) 0.30579(7) 0.0149(7) Uani 1 1 d . . . . .
C7 C 0.5425(5) 0.57231(19) 0.32533(7) 0.0144(7) Uani 1 1 d . . . . .
H7 H 0.5514 0.5814 0.3047 0.017 Uiso 1 1 calc R . . . .
C8 C 0.5497(6) 0.44309(19) 0.31168(7) 0.0142(7) Uani 1 1 d . . . . .
H8 H 0.6970 0.4311 0.3090 0.017 Uiso 1 1 calc R . . . .
C57 C 0.5610(5) 0.6207(2) 0.69971(7) 0.0156(7) Uani 1 1 d . . . . .
H57 H 0.5659 0.5788 0.7125 0.019 Uiso 1 1 calc R . . . .
C55 C 0.5430(5) 0.75284(19) 0.69322(7) 0.0170(7) Uani 1 1 d . . . . .
C24 C 0.5534(5) 0.22230(19) 0.41169(7) 0.0164(7) Uani 1 1 d . . . . .
H24 H 0.5607 0.1819 0.3983 0.020 Uiso 1 1 calc R . . . .
C59 C 0.0667(5) 0.49448(18) 0.62245(7) 0.0127(7) Uani 1 1 d . . . . .
C4 C 0.5516(5) 0.77029(18) 0.34727(7) 0.0145(7) Uani 1 1 d . . . . .
C22 C 0.5158(5) 0.30600(19) 0.36979(7) 0.0140(7) Uani 1 1 d . . . . .
H22 H 0.5107 0.2624 0.3580 0.017 Uiso 1 1 calc R . . . .
C14 C 0.5797(6) 0.45814(19) 0.25659(7) 0.0168(7) Uani 1 1 d . . . . .
H14 H 0.7170 0.4421 0.2580 0.020 Uiso 1 1 calc R . . . .
C12 C 0.2976(6) 0.4999(2) 0.22705(8) 0.0197(8) Uani 1 1 d . . . . .
H12 H 0.2416 0.5126 0.2084 0.024 Uiso 1 1 calc R . . . .
C51 C 0.7695(5) 0.7155(2) 0.54173(7) 0.0158(8) Uani 1 1 d . . . . .
H51 H 0.8987 0.6919 0.5420 0.019 Uiso 1 1 calc R . . . .
C48 C 0.3953(6) 0.7860(2) 0.54127(8) 0.0211(8) Uani 1 1 d . . . . .
H48 H 0.2670 0.8103 0.5412 0.025 Uiso 1 1 calc R . . . .
C15 C 0.4447(5) 0.37419(18) 0.32459(7) 0.0133(7) Uani 1 1 d . . . . .
H15 H 0.2950 0.3837 0.3239 0.016 Uiso 1 1 calc R . . . .
C53 C 0.5595(5) 0.67323(19) 0.65067(7) 0.0123(7) Uani 1 1 d . . . . .
C17 C 0.3307(6) 0.2777(2) 0.28811(8) 0.0227(9) Uani 1 1 d . . . . .
H17 H 0.1979 0.2983 0.2892 0.027 Uiso 1 1 calc R . . . .
C11 C 0.1793(6) 0.5044(2) 0.25224(7) 0.0183(8) Uani 1 1 d . . . . .
H11 H 0.0419 0.5203 0.2508 0.022 Uiso 1 1 calc R . . . .
C40 C 0.4214(6) 0.54323(19) 0.50405(8) 0.0197(8) Uani 1 1 d . . . . .
H40 H 0.2848 0.5537 0.5095 0.024 Uiso 1 1 calc R . . . .
C29 C 1.0184(5) 0.48972(19) 0.37664(7) 0.0135(7) Uani 1 1 d . . . . .
C56 C 0.5501(5) 0.69081(19) 0.71177(7) 0.0175(8) Uani 1 1 d . . . . .
H56 H 0.5475 0.6970 0.7326 0.021 Uiso 1 1 calc R . . . .
C25 C 0.5590(5) 0.2094(2) 0.44108(8) 0.0190(8) Uani 1 1 d . . . . .
C21 C 0.6780(6) 0.2750(2) 0.30395(8) 0.0207(8) Uani 1 1 d . . . . .
H21 H 0.7849 0.2942 0.3158 0.025 Uiso 1 1 calc R . . . .
C43 C 0.8178(6) 0.5108(2) 0.48790(8) 0.0204(8) Uani 1 1 d . . . . .
H43 H 0.9536 0.4990 0.4825 0.024 Uiso 1 1 calc R . . . .
C41 C 0.4725(7) 0.5364(2) 0.47435(7) 0.0245(9) Uani 1 1 d . . . . .
H41 H 0.3714 0.5430 0.4596 0.029 Uiso 1 1 calc R . . . .
C49 C 0.5597(6) 0.8178(2) 0.52696(7) 0.0218(8) Uani 1 1 d . . . . .
H49 H 0.5444 0.8641 0.5172 0.026 Uiso 1 1 calc R . . . .
C60 C 0.0650(6) 0.4422(2) 0.64858(7) 0.0196(8) Uani 1 1 d . . . . .
H60A H 0.0325 0.4701 0.6665 0.029 Uiso 1 1 calc GR . . . .
H60B H 0.1991 0.4190 0.6507 0.029 Uiso 1 1 calc GR . . . .
H60C H -0.0378 0.4035 0.6455 0.029 Uiso 1 1 calc GR . . . .
C18 C 0.3686(7) 0.2193(2) 0.26882(9) 0.0276(9) Uani 1 1 d . . . . .
H18 H 0.2625 0.2004 0.2567 0.033 Uiso 1 1 calc R . . . .
C30 C 1.0249(6) 0.5543(2) 0.39826(8) 0.0217(8) Uani 1 1 d . . . . .
H30A H 0.8859 0.5694 0.4032 0.033 Uiso 1 1 calc GR . . . .
H30B H 1.0971 0.5962 0.3893 0.033 Uiso 1 1 calc GR . . . .
H30C H 1.0961 0.5389 0.4162 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.4988(6) 0.47661(19) 0.22915(7) 0.0212(8) Uani 1 1 d . . . . .
H13 H 0.5808 0.4733 0.2119 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5607(7) 0.1887(2) 0.26731(8) 0.0269(9) Uani 1 1 d . . . . .
H19 H 0.5863 0.1488 0.2541 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7167(6) 0.2156(2) 0.28488(8) 0.0272(9) Uani 1 1 d . . . . .
H20 H 0.8483 0.1939 0.2840 0.033 Uiso 1 1 calc R . . . .
C50 C 0.7462(6) 0.7821(2) 0.52689(8) 0.0211(8) Uani 1 1 d . . . . .
H50 H 0.8580 0.8034 0.5167 0.025 Uiso 1 1 calc R . . . .
C42 C 0.6709(7) 0.5199(2) 0.46628(8) 0.0246(9) Uani 1 1 d . . . . .
H42 H 0.7059 0.5149 0.4461 0.029 Uiso 1 1 calc R . . . .
O9 O 0.6101(8) 0.4120(3) 0.70071(11) 0.0538(14) Uani 0.7 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O6 1.893(2) . ?
Mn2 O5 1.887(2) . ?
Mn2 O8 2.232(2) 1_655 ?
Mn2 O7 2.213(2) . ?
Mn2 N4 1.995(3) . ?
Mn2 N3 1.996(2) . ?
Mn1 O2 1.874(2) . ?
Mn1 O1 1.902(2) . ?
Mn1 O3 2.208(2) . ?
Mn1 O4 2.225(2) 1_455 ?
Mn1 N1 1.996(3) . ?
Mn1 N2 2.002(3) . ?
Cl1 C4 1.740(3) . ?
Cl3 C34 1.743(3) . ?
Cl4 C55 1.749(3) . ?
Cl2 C25 1.753(4) . ?
O6 C58 1.326(4) . ?
O5 C31 1.319(4) . ?
O2 C28 1.325(4) . ?
O1 C1 1.327(4) . ?
O3 C29 1.259(4) . ?
O8 Mn2 2.232(2) 1_455 ?
O8 C59 1.262(4) . ?
O4 Mn1 2.225(2) 1_655 ?
O4 C29 1.261(4) . ?
O7 C59 1.264(4) . ?
N4 C45 1.477(4) . ?
N4 C52 1.288(4) . ?
N1 C7 1.288(4) . ?
N1 C8 1.483(4) . ?
N3 C37 1.283(4) . ?
N3 C38 1.495(4) . ?
N2 C22 1.292(4) . ?
N2 C15 1.486(4) . ?
C46 C47 1.395(5) . ?
C46 C45 1.512(5) . ?
C46 C51 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.451(4) . ?
C6 C5 1.411(5) . ?
C6 C1 1.417(4) . ?
C6 C7 1.444(5) . ?
C31 C32 1.413(4) . ?
C31 C36 1.424(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(5) . ?
C33 C34 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(5) . ?
C9 C10 1.397(5) . ?
C9 C8 1.514(4) . ?
C9 C14 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(5) . ?
C3 C4 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.414(4) . ?
C27 C26 1.369(5) . ?
C32 H32 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.368(4) . ?
C54 C53 1.404(5) . ?
C23 C28 1.418(5) . ?
C23 C24 1.416(5) . ?
C23 C22 1.430(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(5) . ?
C35 C34 1.379(5) . ?
C1 C2 1.411(5) . ?
C45 H45 1.0000 . ?
C45 C38 1.534(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.505(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.442(4) . ?
C2 H2 0.9500 . ?
C39 C44 1.392(5) . ?
C39 C40 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.402(5) . ?
C58 C57 1.403(4) . ?
C58 C53 1.420(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(5) . ?
C16 C15 1.512(4) . ?
C16 C17 1.392(5) . ?
C16 C21 1.392(5) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C15 1.535(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.377(5) . ?
C55 C56 1.398(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.353(5) . ?
C59 C60 1.513(4) . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(5) . ?
C12 C13 1.391(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.383(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C15 H15 1.0000 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C11 H11 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C29 C30 1.521(5) . ?
C56 H56 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.398(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.379(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(6) . ?
C20 H20 0.9500 . ?
C50 H50 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mn2 O8 97.09(10) . 1_655 ?
O6 Mn2 O7 96.53(10) . . ?
O6 Mn2 N4 92.07(10) . . ?
O6 Mn2 N3 174.85(11) . . ?
O5 Mn2 O6 92.74(10) . . ?
O5 Mn2 O8 96.55(10) . 1_655 ?
O5 Mn2 O7 97.13(10) . . ?
O5 Mn2 N4 174.51(11) . . ?
O5 Mn2 N3 92.24(10) . . ?
O7 Mn2 O8 160.17(8) . 1_655 ?
N4 Mn2 O8 80.24(10) . 1_655 ?
N4 Mn2 O7 84.94(10) . . ?
N4 Mn2 N3 83.01(11) . . ?
N3 Mn2 O8 83.62(10) . 1_655 ?
N3 Mn2 O7 81.56(10) . . ?
O2 Mn1 O1 93.24(9) . . ?
O2 Mn1 O3 96.54(10) . . ?
O2 Mn1 O4 96.65(10) . 1_455 ?
O2 Mn1 N1 174.06(11) . . ?
O2 Mn1 N2 91.39(10) . . ?
O1 Mn1 O3 95.04(10) . . ?
O1 Mn1 O4 95.72(10) . 1_455 ?
O1 Mn1 N1 92.68(10) . . ?
O1 Mn1 N2 174.98(10) . . ?
O3 Mn1 O4 162.44(8) . 1_455 ?
N1 Mn1 O3 82.42(10) . . ?
N1 Mn1 O4 83.25(10) . 1_455 ?
N1 Mn1 N2 82.71(11) . . ?
N2 Mn1 O3 86.35(10) . . ?
N2 Mn1 O4 81.80(10) . 1_455 ?
C58 O6 Mn2 128.7(2) . . ?
C31 O5 Mn2 129.2(2) . . ?
C28 O2 Mn1 129.8(2) . . ?
C1 O1 Mn1 128.57(19) . . ?
C29 O3 Mn1 144.7(2) . . ?
C59 O8 Mn2 140.1(2) . 1_455 ?
C29 O4 Mn1 141.0(2) . 1_655 ?
C59 O7 Mn2 140.9(2) . . ?
C45 N4 Mn2 111.7(2) . . ?
C52 N4 Mn2 125.9(2) . . ?
C52 N4 C45 122.1(3) . . ?
C7 N1 Mn1 125.4(2) . . ?
C7 N1 C8 120.3(3) . . ?
C8 N1 Mn1 114.1(2) . . ?
C37 N3 Mn2 126.2(2) . . ?
C37 N3 C38 121.4(3) . . ?
C38 N3 Mn2 112.33(19) . . ?
C22 N2 Mn1 125.3(2) . . ?
C22 N2 C15 122.2(3) . . ?
C15 N2 Mn1 111.9(2) . . ?
C47 C46 C45 121.6(3) . . ?
C51 C46 C47 118.8(3) . . ?
C51 C46 C45 119.6(3) . . ?
N3 C37 H37 117.5 . . ?
N3 C37 C36 125.0(3) . . ?
C36 C37 H37 117.5 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 123.2(3) . . ?
O5 C31 C32 118.3(3) . . ?
O5 C31 C36 124.1(3) . . ?
C32 C31 C36 117.6(3) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 C8 120.8(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C55 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C28 C23 C22 122.3(3) . . ?
C24 C23 C28 119.6(3) . . ?
C24 C23 C22 117.8(3) . . ?
O2 C28 C27 118.4(3) . . ?
O2 C28 C23 123.7(3) . . ?
C27 C28 C23 117.9(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.8 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C31 C36 C37 122.9(3) . . ?
C35 C36 C37 117.1(3) . . ?
C35 C36 C31 119.9(3) . . ?
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 118.3(3) . . ?
C2 C1 C6 117.5(3) . . ?
N4 C45 C46 115.7(3) . . ?
N4 C45 H45 107.0 . . ?
N4 C45 C38 107.0(3) . . ?
C46 C45 H45 107.0 . . ?
C46 C45 C38 112.6(3) . . ?
C38 C45 H45 107.0 . . ?
C33 C34 Cl3 120.2(3) . . ?
C35 C34 Cl3 119.3(3) . . ?
C35 C34 C33 120.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
N3 C38 C45 106.2(2) . . ?
N3 C38 H38 107.7 . . ?
N3 C38 C39 115.0(3) . . ?
C45 C38 H38 107.7 . . ?
C39 C38 C45 112.4(3) . . ?
C39 C38 H38 107.7 . . ?
N4 C52 H52 117.4 . . ?
N4 C52 C53 125.2(3) . . ?
C53 C52 H52 117.4 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C44 C39 C38 120.5(3) . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 C44 118.9(3) . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
O6 C58 C57 118.4(3) . . ?
O6 C58 C53 123.9(3) . . ?
C57 C58 C53 117.7(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 C21 118.7(3) . . ?
C21 C16 C15 121.4(3) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N1 C8 C9 113.6(3) . . ?
N1 C8 H8 108.0 . . ?
N1 C8 C15 107.9(2) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C15 111.1(3) . . ?
C15 C8 H8 108.0 . . ?
C58 C57 H57 119.1 . . ?
C56 C57 C58 121.8(3) . . ?
C56 C57 H57 119.1 . . ?
C54 C55 Cl4 119.7(3) . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 Cl4 119.7(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
O8 C59 O7 122.7(3) . . ?
O8 C59 C60 118.3(3) . . ?
O7 C59 C60 119.0(3) . . ?
C5 C4 Cl1 119.3(3) . . ?
C5 C4 C3 120.5(3) . . ?
C3 C4 Cl1 120.2(3) . . ?
N2 C22 C23 126.1(3) . . ?
N2 C22 H22 117.0 . . ?
C23 C22 H22 117.0 . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
N2 C15 C16 116.5(3) . . ?
N2 C15 C8 107.6(3) . . ?
N2 C15 H15 107.1 . . ?
C16 C15 C8 111.0(3) . . ?
C16 C15 H15 107.1 . . ?
C8 C15 H15 107.1 . . ?
C54 C53 C52 116.8(3) . . ?
C54 C53 C58 120.0(3) . . ?
C58 C53 C52 123.1(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
O3 C29 O4 122.6(3) . . ?
O3 C29 C30 119.6(3) . . ?
O4 C29 C30 117.8(3) . . ?
C57 C56 C55 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C26 C25 Cl2 118.5(3) . . ?
C24 C25 Cl2 120.2(3) . . ?
C24 C25 C26 121.3(3) . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H50 120.0 . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.450
