# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_190904-wff01
_database_code_depnum_ccdc_archive 'CCDC 2062075'
loop_
_audit_author_name
_audit_author_address
jiangyansong
;Jilin University
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H26 Mn N8 O12'
_chemical_formula_sum            'C32 H26 Mn N8 O12'
_chemical_formula_weight         769.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.3618(5)
_cell_length_b                   8.4580(5)
_cell_length_c                   15.5130(10)
_cell_angle_alpha                102.196(5)
_cell_angle_beta                 93.997(6)
_cell_angle_gamma                99.130(6)
_cell_volume                     800.93(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4820
_cell_measurement_theta_min      4.0580
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91356
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5923
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.39
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.2375
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  36.00   1.00    1.00    --   11.01 -38.00 -90.00   89
  2  ω    -13.00  81.00   1.00    1.00    --   11.01  38.00  90.00   94
  3  ω    -22.00  60.00   1.00    1.00    --   11.01  77.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2999
_reflns_number_total             3636
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.3009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 H1A-H1B
 1.34 with sigma of 0.04
 Mn01-H1A \\sim Mn01-H1B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5A), C3(H3A), C14(H14), C15(H15), C11(H11), C12(H12)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 1.0000 1.0000 1.0000 0.02154(13) Uani 1 2 d SD . .
O1 O 1.1436(2) 0.79693(18) 1.01163(10) 0.0294(3) Uani 1 1 d D . .
H1A H 1.085(3) 0.721(2) 1.0335(16) 0.044 Uiso 1 1 d D . .
H1B H 1.279(3) 0.808(3) 1.0239(17) 0.044 Uiso 1 1 d D . .
O2 O 0.7550(2) 0.84401(18) 0.89474(9) 0.0298(3) Uani 1 1 d . . .
O4 O 0.0643(2) 0.43184(19) 0.90609(10) 0.0345(4) Uani 1 1 d . . .
O3 O 0.7763(3) 0.9165(2) 0.76548(10) 0.0398(4) Uani 1 1 d . . .
O6 O 0.1005(2) 0.7276(2) 0.58662(10) 0.0410(4) Uani 1 1 d . . .
O5 O -0.2052(2) 0.4388(2) 0.80795(12) 0.0501(5) Uani 1 1 d . . .
H5 H -0.2703 0.3700 0.8311 0.075 Uiso 1 1 calc R . .
N3 N -0.4302(3) 0.8342(2) 0.08678(11) 0.0285(4) Uani 1 1 d . . .
N2 N -0.2368(2) 0.9184(2) 0.09710(10) 0.0237(4) Uani 1 1 d . . .
N1 N -0.1462(3) 0.9223(2) 0.17801(10) 0.0238(4) Uani 1 1 d . . .
N4 N -0.4701(3) 0.7816(2) 0.16115(11) 0.0276(4) Uani 1 1 d . . .
C16 C -0.2907(3) 0.8368(2) 0.21652(12) 0.0220(4) Uani 1 1 d . . .
C2 C 0.4599(3) 0.7516(2) 0.78207(12) 0.0211(4) Uani 1 1 d . . .
C7 C 0.3380(3) 0.6541(2) 0.82858(12) 0.0219(4) Uani 1 1 d . . .
H7 H 0.3952 0.6376 0.8821 0.026 Uiso 1 1 calc R . .
C1 C 0.6791(3) 0.8414(2) 0.81944(13) 0.0232(4) Uani 1 1 d . . .
C10 C -0.1612(3) 0.7319(3) 0.47027(13) 0.0284(5) Uani 1 1 d . . .
C5 C 0.0431(3) 0.6050(3) 0.71359(13) 0.0261(4) Uani 1 1 d . . .
H5A H -0.0976 0.5573 0.6915 0.031 Uiso 1 1 calc R . .
C6 C 0.1304(3) 0.5818(2) 0.79412(12) 0.0229(4) Uani 1 1 d . . .
C13 C -0.2499(3) 0.8060(2) 0.30559(13) 0.0250(4) Uani 1 1 d . . .
C8 C -0.0041(3) 0.4767(2) 0.84258(13) 0.0247(4) Uani 1 1 d . . .
C3 C 0.3746(3) 0.7727(2) 0.70130(13) 0.0253(4) Uani 1 1 d . . .
H3A H 0.4577 0.8369 0.6700 0.030 Uiso 1 1 calc R . .
C4 C 0.1673(3) 0.6992(3) 0.66689(12) 0.0260(4) Uani 1 1 d . . .
C9 C -0.1206(3) 0.6822(3) 0.55695(14) 0.0347(5) Uani 1 1 d . . .
H9A H -0.2029 0.7366 0.6008 0.042 Uiso 1 1 calc R . .
H9B H -0.1647 0.5644 0.5488 0.042 Uiso 1 1 calc R . .
C14 C -0.0430(3) 0.8380(3) 0.34707(14) 0.0334(5) Uani 1 1 d . . .
H14 H 0.0685 0.8846 0.3196 0.040 Uiso 1 1 calc R . .
C15 C 0.0007(3) 0.8020(3) 0.42844(14) 0.0351(5) Uani 1 1 d . . .
H15 H 0.1408 0.8254 0.4553 0.042 Uiso 1 1 calc R . .
C11 C -0.3682(4) 0.7039(4) 0.43006(15) 0.0477(7) Uani 1 1 d . . .
H11 H -0.4798 0.6597 0.4583 0.057 Uiso 1 1 calc R . .
C12 C -0.4133(3) 0.7402(3) 0.34855(15) 0.0440(6) Uani 1 1 d . . .
H12 H -0.5541 0.7202 0.3227 0.053 Uiso 1 1 calc R . .
H3 H 0.920(6) 0.977(5) 0.789(2) 0.104(13) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 O1 2.1033(14) 2_777 y
Mn01 O1 2.1033(14) . y
Mn01 O2 2.2180(14) . y
Mn01 O2 2.2180(14) 2_777 y
Mn01 N2 2.3323(16) 2_676 y
Mn01 N2 2.3323(16) 1_656 y
O1 H1A 0.836(15) . ?
O1 H1B 0.852(15) . ?
O2 C1 1.227(2) . ?
O4 C8 1.206(2) . ?
O3 C1 1.288(2) . ?
O3 H3 0.98(4) . ?
O6 C4 1.369(2) . ?
O6 C9 1.415(2) . ?
O5 H5 0.8200 . ?
O5 C8 1.315(2) . ?
N3 N2 1.301(2) . ?
N3 N4 1.348(2) . ?
N2 Mn01 2.3323(16) 1_454 y
N2 N1 1.336(2) . ?
N1 C16 1.332(2) . ?
N4 C16 1.335(2) . ?
C16 C13 1.472(3) . ?
C2 C7 1.389(3) . ?
C2 C1 1.491(3) . ?
C2 C3 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C10 C9 1.509(3) . ?
C10 C15 1.377(3) . ?
C10 C11 1.380(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C4 1.381(3) . ?
C6 C8 1.489(3) . ?
C13 C14 1.384(3) . ?
C13 C12 1.380(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.383(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn01 O1 180.00(8) 2_777 . y
O1 Mn01 O2 91.29(6) 2_777 2_777 y
O1 Mn01 O2 88.71(6) . 2_777 y
O1 Mn01 O2 91.29(6) . . y
O1 Mn01 O2 88.71(6) 2_777 . y
O1 Mn01 N2 93.10(6) . 2_676 y
O1 Mn01 N2 86.90(6) 2_777 2_676 y
O1 Mn01 N2 86.90(6) . 1_656 y
O1 Mn01 N2 93.10(6) 2_777 1_656 y
O2 Mn01 O2 180.000(1) 2_777 . y
O2 Mn01 N2 84.60(6) 2_777 2_676 y
O2 Mn01 N2 95.40(5) . 2_676 y
O2 Mn01 N2 84.60(6) . 1_656 y
O2 Mn01 N2 95.40(5) 2_777 1_656 y
N2 Mn01 N2 180.000(1) 2_676 1_656 y
Mn01 O1 H1A 122.2(15) . . ?
Mn01 O1 H1B 120.8(15) . . ?
H1A O1 H1B 108(2) . . ?
C1 O2 Mn01 139.45(13) . . ?
C1 O3 H3 114(2) . . ?
C4 O6 C9 117.47(16) . . ?
C8 O5 H5 109.5 . . ?
N2 N3 N4 109.45(15) . . ?
N3 N2 Mn01 134.16(12) . 1_454 ?
N3 N2 N1 108.72(14) . . ?
N1 N2 Mn01 114.95(11) . 1_454 ?
C16 N1 N2 106.69(15) . . ?
C16 N4 N3 105.58(15) . . ?
N1 C16 N4 109.55(16) . . ?
N1 C16 C13 123.71(17) . . ?
N4 C16 C13 126.71(17) . . ?
C7 C2 C1 121.03(16) . . ?
C3 C2 C7 120.03(17) . . ?
C3 C2 C1 118.87(16) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.07(17) . . ?
C6 C7 H7 120.5 . . ?
O2 C1 O3 124.33(18) . . ?
O2 C1 C2 122.43(17) . . ?
O3 C1 C2 113.23(16) . . ?
C15 C10 C9 122.72(18) . . ?
C15 C10 C11 118.22(18) . . ?
C11 C10 C9 119.05(18) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C4 C5 C6 119.48(18) . . ?
C7 C6 C5 120.99(17) . . ?
C7 C6 C8 120.23(17) . . ?
C5 C6 C8 118.78(17) . . ?
C14 C13 C16 120.11(18) . . ?
C12 C13 C16 121.54(18) . . ?
C12 C13 C14 118.33(18) . . ?
O4 C8 O5 124.23(18) . . ?
O4 C8 C6 123.68(18) . . ?
O5 C8 C6 112.09(16) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.62(17) . . ?
C4 C3 H3A 119.7 . . ?
O6 C4 C5 124.64(18) . . ?
O6 C4 C3 115.59(17) . . ?
C5 C4 C3 119.78(17) . . ?
O6 C9 C10 108.87(17) . . ?
O6 C9 H9A 109.9 . . ?
O6 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 120.63(19) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O4 0.836(15) 1.924(16) 2.755(2) 173(2) 2_667
O1 H1B N3 0.852(15) 1.991(16) 2.818(2) 164(2) 1_756
O5 H5 N4 0.82 1.95 2.696(2) 150.6 2_466

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
Mn01 O2 C1 O3 23.4(3) . . . . ?
Mn01 O2 C1 C2 -155.42(15) . . . . ?
Mn01 N2 N1 C16 -165.43(12) 1_454 . . . ?
O1 Mn01 O2 C1 51.7(2) 2_777 . . . ?
O1 Mn01 O2 C1 -128.3(2) . . . . ?
O2 Mn01 O2 C1 -51(100) 2_777 . . . ?
N3 N2 N1 C16 0.3(2) . . . . ?
N3 N4 C16 N1 0.7(2) . . . . ?
N3 N4 C16 C13 -177.28(19) . . . . ?
N2 Mn01 O2 C1 144.9(2) 1_656 . . . ?
N2 Mn01 O2 C1 -35.1(2) 2_676 . . . ?
N2 N3 N4 C16 -0.6(2) . . . . ?
N2 N1 C16 N4 -0.7(2) . . . . ?
N2 N1 C16 C13 177.44(17) . . . . ?
N1 C16 C13 C14 -12.7(3) . . . . ?
N1 C16 C13 C12 169.4(2) . . . . ?
N4 N3 N2 Mn01 162.01(14) . . . 1_454 ?
N4 N3 N2 N1 0.2(2) . . . . ?
N4 C16 C13 C14 165.0(2) . . . . ?
N4 C16 C13 C12 -12.8(3) . . . . ?
C16 C13 C14 C15 -176.5(2) . . . . ?
C16 C13 C12 C11 176.3(2) . . . . ?
C2 C7 C6 C5 0.3(3) . . . . ?
C2 C7 C6 C8 -179.96(18) . . . . ?
C2 C3 C4 O6 -179.63(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C7 C2 C1 O2 -5.8(3) . . . . ?
C7 C2 C1 O3 175.29(18) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
C7 C6 C8 O4 -9.8(3) . . . . ?
C7 C6 C8 O5 170.28(19) . . . . ?
C1 C2 C7 C6 175.75(17) . . . . ?
C1 C2 C3 C4 -176.23(18) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C5 C6 C8 O4 170.0(2) . . . . ?
C5 C6 C8 O5 -10.0(3) . . . . ?
C6 C5 C4 O6 178.6(2) . . . . ?
C6 C5 C4 C3 -1.6(3) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C3 C2 C1 O2 171.35(19) . . . . ?
C3 C2 C1 O3 -7.6(3) . . . . ?
C4 O6 C9 C10 177.06(19) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C4 C5 C6 C8 -178.60(19) . . . . ?
C9 O6 C4 C5 11.7(3) . . . . ?
C9 O6 C4 C3 -168.2(2) . . . . ?
C9 C10 C15 C14 176.8(2) . . . . ?
C9 C10 C11 C12 -177.0(2) . . . . ?
C14 C13 C12 C11 -1.6(4) . . . . ?
C15 C10 C9 O6 3.0(3) . . . . ?
C15 C10 C11 C12 2.0(4) . . . . ?
C11 C10 C9 O6 -178.1(2) . . . . ?
C11 C10 C15 C14 -2.2(4) . . . . ?
C12 C13 C14 C15 1.4(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
;
####################################################################### 
# 
# 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_j_sq
_database_code_depnum_ccdc_archive 'CCDC 2062077'
loop_
_audit_author_name
_audit_author_address
jiangyansong
;Jilin University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Mn3 N8 O14 [+ solvent]'
_chemical_formula_sum            'C32 H26 Mn3 N8 O14 [+ solvent]'
_chemical_formula_weight         911.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0220(10)
_cell_length_b                   18.2487(13)
_cell_length_c                   8.2913(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.976(2)
_cell_angle_gamma                90
_cell_volume                     2105.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3031
_cell_measurement_theta_min      2.927
_cell_measurement_theta_max      24.997

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            13354
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             3582
_reflns_number_gt                3031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+2.7386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3582
_refine_ls_number_parameters     301
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 0.5000 0.0000 0.0299(2) Uani 1 2 d S . P . .
Mn2 Mn 0.83634(4) 0.44206(3) 0.27482(7) 0.0381(2) Uani 1 1 d . . . . .
O4 O 1.00802(17) 0.92240(12) 0.3015(3) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.95870(18) 0.58267(13) 0.1575(4) 0.0506(7) Uani 1 1 d . . . . .
O1 O 0.82575(19) 0.55617(13) 0.2661(4) 0.0560(8) Uani 1 1 d . . . . .
O3 O 1.09752(18) 0.83202(13) 0.2345(4) 0.0531(8) Uani 1 1 d . . . . .
N4 N 0.2183(2) 0.93812(15) 0.4905(4) 0.0398(7) Uani 1 1 d . . . . .
N3 N 0.1555(2) 0.96739(17) 0.5823(4) 0.0427(7) Uani 1 1 d . . . . .
O5 O 0.69362(18) 0.80217(16) 0.3917(5) 0.0689(10) Uani 1 1 d . . . . .
O6 O 0.9175(3) 0.4564(2) 0.5159(4) 0.0836(11) Uani 1 1 d . U . . .
H6A H 0.8857 0.4832 0.5787 0.125 Uiso 1 1 d R U . . .
H6B H 0.9227 0.4143 0.5664 0.125 Uiso 1 1 d R U . . .
C2 C 0.8769(2) 0.67964(17) 0.2682(5) 0.0362(8) Uani 1 1 d . . . . .
C4 C 0.9385(2) 0.80233(17) 0.2853(5) 0.0376(8) Uani 1 1 d . . . . .
C1 C 0.8882(2) 0.59980(17) 0.2285(5) 0.0389(8) Uani 1 1 d . . . . .
C3 C 0.9506(2) 0.72826(17) 0.2516(5) 0.0390(8) Uani 1 1 d . . . . .
H3 H 1.0078 0.7117 0.2182 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7916(2) 0.70370(19) 0.3181(5) 0.0439(9) Uani 1 1 d . . . . .
H8 H 0.7431 0.6704 0.3320 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8518(2) 0.82671(18) 0.3304(5) 0.0456(9) Uani 1 1 d . . . . .
H6 H 0.8428 0.8763 0.3492 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0190(3) 0.85465(17) 0.2726(5) 0.0404(9) Uani 1 1 d . . . . .
C7 C 0.7788(2) 0.77745(19) 0.3473(5) 0.0454(10) Uani 1 1 d . . . . .
C16 C 0.2965(3) 0.9244(3) 0.5956(6) 0.0591(12) Uani 1 1 d . . . . .
N2 N 0.1946(3) 0.9723(3) 0.7304(6) 0.0851(15) Uani 1 1 d . . . . .
N1 N 0.2830(3) 0.9446(3) 0.7456(6) 0.1012(19) Uani 1 1 d . U . . .
O7 O 0.7173(3) 0.4075(3) 0.3928(7) 0.136(2) Uani 1 1 d . U . . .
H7A H 0.6510 0.4248 0.3469 0.205 Uiso 1 1 d R U . . .
H7B H 0.7135 0.4255 0.5081 0.205 Uiso 1 1 d R U . . .
C20 C 0.4725(4) 0.9057(3) 0.5975(10) 0.084(3) Uani 0.614(6) 1 d G . P A 1
H20 H 0.4817 0.9483 0.6589 0.100 Uiso 0.614(6) 1 calc R U P A 1
C21 C 0.3799(3) 0.8807(4) 0.5480(10) 0.060(3) Uani 0.614(6) 1 d G . P A 1
C22 C 0.3660(3) 0.8170(4) 0.4562(10) 0.098(4) Uani 0.614(6) 1 d G . P A 1
H22 H 0.3041 0.8003 0.4231 0.117 Uiso 0.614(6) 1 calc R U P A 1
C23 C 0.4447(3) 0.7783(3) 0.4140(9) 0.089(3) Uani 0.614(6) 1 d G . P A 1
H23 H 0.4354 0.7357 0.3526 0.107 Uiso 0.614(6) 1 calc R U P A 1
C18 C 0.5373(3) 0.8033(3) 0.4636(8) 0.062(2) Uani 0.614(6) 1 d G . P A 1
C19 C 0.5511(3) 0.8670(3) 0.5553(9) 0.077(3) Uani 0.614(6) 1 d G . P A 1
H19 H 0.6131 0.8837 0.5885 0.092 Uiso 0.614(6) 1 calc R U P A 1
C17 C 0.6208(5) 0.7587(4) 0.4202(12) 0.068(2) Uani 0.614(6) 1 d . . P A 1
H17A H 0.6420 0.7255 0.5086 0.081 Uiso 0.614(6) 1 calc R U P A 1
H17B H 0.6006 0.7296 0.3242 0.081 Uiso 0.614(6) 1 calc R U P A 1
C9 C 0.6746(6) 0.8708(5) 0.4237(15) 0.049(3) Uani 0.386(6) 1 d . U P A 2
H9A H 0.6792 0.9004 0.3278 0.059 Uiso 0.386(6) 1 calc R U P A 2
H9B H 0.7219 0.8886 0.5098 0.059 Uiso 0.386(6) 1 calc R U P A 2
C10 C 0.5764(4) 0.8790(5) 0.4745(11) 0.052(3) Uani 0.386(6) 1 d G . P A 2
C15 C 0.4953(5) 0.8500(6) 0.3836(11) 0.085(5) Uani 0.386(6) 1 d G U P A 2
H15 H 0.5017 0.8212 0.2931 0.102 Uiso 0.386(6) 1 calc R U P A 2
C14 C 0.4047(4) 0.8642(6) 0.4281(13) 0.083(5) Uani 0.386(6) 1 d G U P A 2
H14 H 0.3504 0.8448 0.3673 0.100 Uiso 0.386(6) 1 calc R U P A 2
C13 C 0.3951(4) 0.9073(7) 0.5634(14) 0.056(5) Uani 0.386(6) 1 d G . P A 2
C12 C 0.4762(6) 0.9362(7) 0.6542(12) 0.093(6) Uani 0.386(6) 1 d G . P A 2
H12 H 0.4698 0.9651 0.7448 0.111 Uiso 0.386(6) 1 calc R U P A 2
C11 C 0.5668(5) 0.9221(6) 0.6098(11) 0.071(4) Uani 0.386(6) 1 d G . P A 2
H11 H 0.6211 0.9415 0.6706 0.085 Uiso 0.386(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.122(2) 3_765 ?
Mn1 O2 2.122(2) . ?
Mn1 O4 2.185(2) 2_745 ?
Mn1 O4 2.185(2) 4_575 ?
Mn1 N3 2.284(3) 4_675 ?
Mn1 N3 2.284(3) 2_645 ?
Mn2 O1 2.088(3) . ?
Mn2 O7 2.130(3) . ?
Mn2 O6 2.193(4) . ?
Mn2 O3 2.217(2) 2_745 ?
Mn2 N4 2.241(3) 2_645 ?
Mn2 O4 2.372(2) 2_745 ?
O4 C5 1.272(4) . ?
O4 Mn1 2.185(2) 2_755 ?
O4 Mn2 2.372(2) 2_755 ?
O2 C1 1.250(4) . ?
O1 C1 1.250(4) . ?
O3 C5 1.252(4) . ?
O3 Mn2 2.217(2) 2_755 ?
N4 C16 1.339(5) . ?
N4 N3 1.342(4) . ?
N4 Mn2 2.241(3) 2_655 ?
N3 N2 1.285(5) . ?
N3 Mn1 2.284(3) 2_655 ?
O5 C9 1.315(9) . ?
O5 C17 1.336(8) . ?
O5 C7 1.368(4) . ?
O6 H6A 0.8743 . ?
O6 H6B 0.8741 . ?
C2 C3 1.381(5) . ?
C2 C8 1.384(5) . ?
C2 C1 1.506(4) . ?
C4 C6 1.389(4) . ?
C4 C3 1.395(4) . ?
C4 C5 1.491(5) . ?
C3 H3 0.9300 . ?
C8 C7 1.383(5) . ?
C8 H8 0.9300 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C16 N1 1.332(6) . ?
C16 C13 1.473(6) . ?
C16 C21 1.508(5) . ?
N2 N1 1.331(5) . ?
O7 H7A 1.0121 . ?
O7 H7B 1.0182 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C18 1.3900 . ?
C23 H23 0.9300 . ?
C18 C19 1.3900 . ?
C18 C17 1.505(7) . ?
C19 H19 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 C10 1.495(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C13 1.3900 . ?
C14 H14 0.9300 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 180.0 3_765 . ?
O2 Mn1 O4 92.63(10) 3_765 2_745 ?
O2 Mn1 O4 87.37(10) . 2_745 ?
O2 Mn1 O4 87.37(10) 3_765 4_575 ?
O2 Mn1 O4 92.63(10) . 4_575 ?
O4 Mn1 O4 180.00(8) 2_745 4_575 ?
O2 Mn1 N3 92.70(11) 3_765 4_675 ?
O2 Mn1 N3 87.30(11) . 4_675 ?
O4 Mn1 N3 94.49(11) 2_745 4_675 ?
O4 Mn1 N3 85.51(11) 4_575 4_675 ?
O2 Mn1 N3 87.30(11) 3_765 2_645 ?
O2 Mn1 N3 92.70(11) . 2_645 ?
O4 Mn1 N3 85.51(11) 2_745 2_645 ?
O4 Mn1 N3 94.49(11) 4_575 2_645 ?
N3 Mn1 N3 180.0 4_675 2_645 ?
O1 Mn2 O7 104.77(18) . . ?
O1 Mn2 O6 86.53(15) . . ?
O7 Mn2 O6 88.02(18) . . ?
O1 Mn2 O3 158.46(9) . 2_745 ?
O7 Mn2 O3 95.87(18) . 2_745 ?
O6 Mn2 O3 88.10(15) . 2_745 ?
O1 Mn2 N4 89.05(12) . 2_645 ?
O7 Mn2 N4 104.35(17) . 2_645 ?
O6 Mn2 N4 167.56(12) . 2_645 ?
O3 Mn2 N4 91.80(11) 2_745 2_645 ?
O1 Mn2 O4 101.85(9) . 2_745 ?
O7 Mn2 O4 151.08(19) . 2_745 ?
O6 Mn2 O4 82.46(12) . 2_745 ?
O3 Mn2 O4 56.74(8) 2_745 2_745 ?
N4 Mn2 O4 87.08(10) 2_645 2_745 ?
C5 O4 Mn1 142.2(3) . 2_755 ?
C5 O4 Mn2 87.75(19) . 2_755 ?
Mn1 O4 Mn2 103.66(10) 2_755 2_755 ?
C1 O2 Mn1 139.3(2) . . ?
C1 O1 Mn2 126.5(2) . . ?
C5 O3 Mn2 95.43(19) . 2_755 ?
C16 N4 N3 104.3(3) . . ?
C16 N4 Mn2 143.2(3) . 2_655 ?
N3 N4 Mn2 112.0(2) . 2_655 ?
N2 N3 N4 109.7(3) . . ?
N2 N3 Mn1 123.2(2) . 2_655 ?
N4 N3 Mn1 127.0(3) . 2_655 ?
C9 O5 C7 125.0(5) . . ?
C17 O5 C7 124.2(4) . . ?
Mn2 O6 H6A 111.3 . . ?
Mn2 O6 H6B 109.6 . . ?
H6A O6 H6B 103.1 . . ?
C3 C2 C8 120.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C8 C2 C1 119.3(3) . . ?
C6 C4 C3 119.7(3) . . ?
C6 C4 C5 120.6(3) . . ?
C3 C4 C5 119.7(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 117.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C7 C8 C2 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C2 C8 H8 120.1 . . ?
C7 C6 C4 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
O3 C5 O4 119.9(3) . . ?
O3 C5 C4 120.2(3) . . ?
O4 C5 C4 120.0(3) . . ?
O5 C7 C6 119.6(3) . . ?
O5 C7 C8 120.3(3) . . ?
C6 C7 C8 120.1(3) . . ?
N1 C16 N4 111.0(4) . . ?
N1 C16 C13 118.1(6) . . ?
N4 C16 C13 129.3(6) . . ?
N1 C16 C21 126.4(5) . . ?
N4 C16 C21 121.9(5) . . ?
N3 N2 N1 110.3(4) . . ?
N2 N1 C16 104.6(4) . . ?
Mn2 O7 H7A 118.1 . . ?
Mn2 O7 H7B 118.0 . . ?
H7A O7 H7B 95.8 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C16 121.6(4) . . ?
C20 C21 C16 118.4(4) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 121.4(4) . . ?
C23 C18 C17 118.5(4) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
O5 C17 C18 110.8(5) . . ?
O5 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O5 C9 C10 111.6(8) . . ?
O5 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
O5 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 120.0 . . ?
C15 C10 C9 122.0(6) . . ?
C11 C10 C9 117.8(6) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 116.8(6) . . ?
C12 C13 C16 123.0(6) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 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
C16 N4 N3 N2 1.4(5) . . . . ?
Mn2 N4 N3 N2 -172.0(3) 2_655 . . . ?
C16 N4 N3 Mn1 -175.9(3) . . . 2_655 ?
Mn2 N4 N3 Mn1 10.7(3) 2_655 . . 2_655 ?
Mn2 O1 C1 O2 15.9(6) . . . . ?
Mn2 O1 C1 C2 -165.5(3) . . . . ?
Mn1 O2 C1 O1 24.8(7) . . . . ?
Mn1 O2 C1 C2 -153.9(3) . . . . ?
C3 C2 C1 O1 170.4(4) . . . . ?
C8 C2 C1 O1 -10.9(6) . . . . ?
C3 C2 C1 O2 -10.9(6) . . . . ?
C8 C2 C1 O2 167.9(4) . . . . ?
C8 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C6 C4 C3 C2 -1.9(6) . . . . ?
C5 C4 C3 C2 178.1(4) . . . . ?
C3 C2 C8 C7 1.9(6) . . . . ?
C1 C2 C8 C7 -176.9(4) . . . . ?
C3 C4 C6 C7 2.2(6) . . . . ?
C5 C4 C6 C7 -177.8(4) . . . . ?
Mn2 O3 C5 O4 -4.9(4) 2_755 . . . ?
Mn2 O3 C5 C4 175.5(3) 2_755 . . . ?
Mn1 O4 C5 O3 -105.0(4) 2_755 . . . ?
Mn2 O4 C5 O3 4.5(4) 2_755 . . . ?
Mn1 O4 C5 C4 74.6(5) 2_755 . . . ?
Mn2 O4 C5 C4 -175.8(3) 2_755 . . . ?
C6 C4 C5 O3 178.8(4) . . . . ?
C3 C4 C5 O3 -1.1(6) . . . . ?
C6 C4 C5 O4 -0.8(6) . . . . ?
C3 C4 C5 O4 179.2(4) . . . . ?
C9 O5 C7 C6 -1.2(9) . . . . ?
C17 O5 C7 C6 -176.1(6) . . . . ?
C9 O5 C7 C8 179.3(7) . . . . ?
C17 O5 C7 C8 4.4(8) . . . . ?
C4 C6 C7 O5 180.0(4) . . . . ?
C4 C6 C7 C8 -0.5(7) . . . . ?
C2 C8 C7 O5 177.9(4) . . . . ?
C2 C8 C7 C6 -1.6(7) . . . . ?
N3 N4 C16 N1 -0.3(6) . . . . ?
Mn2 N4 C16 N1 169.5(4) 2_655 . . . ?
N3 N4 C16 C13 -165.4(7) . . . . ?
Mn2 N4 C16 C13 4.4(10) 2_655 . . . ?
N3 N4 C16 C21 170.6(5) . . . . ?
Mn2 N4 C16 C21 -19.5(8) 2_655 . . . ?
N4 N3 N2 N1 -2.1(6) . . . . ?
Mn1 N3 N2 N1 175.4(4) 2_655 . . . ?
N3 N2 N1 C16 1.8(7) . . . . ?
N4 C16 N1 N2 -0.9(7) . . . . ?
C13 C16 N1 N2 166.1(7) . . . . ?
C21 C16 N1 N2 -171.3(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C16 -179.8(7) . . . . ?
N1 C16 C21 C22 126.2(6) . . . . ?
N4 C16 C21 C22 -43.3(8) . . . . ?
C13 C16 C21 C22 -161(2) . . . . ?
N1 C16 C21 C20 -54.0(8) . . . . ?
N4 C16 C21 C20 136.4(5) . . . . ?
C13 C16 C21 C20 18.8(19) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C16 C21 C22 C23 179.8(7) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C22 C23 C18 C17 178.1(7) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 -178.0(7) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C9 O5 C17 C18 5.5(10) . . . . ?
C7 O5 C17 C18 -179.0(5) . . . . ?
C19 C18 C17 O5 -36.2(9) . . . . ?
C23 C18 C17 O5 145.8(6) . . . . ?
C17 O5 C9 C10 -2.5(11) . . . . ?
C7 O5 C9 C10 -177.9(6) . . . . ?
O5 C9 C10 C15 -51.2(12) . . . . ?
O5 C9 C10 C11 134.1(9) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -174.6(10) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 C16 175.5(11) . . . . ?
N1 C16 C13 C14 159.2(7) . . . . ?
N4 C16 C13 C14 -36.6(12) . . . . ?
C21 C16 C13 C14 39.8(17) . . . . ?
N1 C16 C13 C12 -25.4(11) . . . . ?
N4 C16 C13 C12 138.8(7) . . . . ?
C21 C16 C13 C12 -145(3) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C16 C13 C12 C11 -175.2(12) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 174.8(10) . . . . ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3

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

data_200831-wff02_sq
_database_code_depnum_ccdc_archive 'CCDC 2062076'
loop_
_audit_author_name
_audit_author_address
jiangyansong
;Jilin University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H34 Mn3 N12 O10 [+ solvent]'
_chemical_formula_sum            'C52 H34 Mn3 N12 O10 [+ solvent]'
_chemical_formula_weight         1151.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.729(2)
_cell_length_b                   15.5808(13)
_cell_length_c                   16.1471(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.157(7)
_cell_angle_gamma                90
_cell_volume                     5709.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4178
_cell_measurement_theta_min      3.378
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            12645
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.378
_diffrn_reflns_theta_max         29.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6610
_reflns_number_gt                4178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6610
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.5000 0.67958(4) 0.2500 0.02855(18) Uani 1 2 d S T P . .
Mn02 Mn 0.34416(2) 0.35431(3) 0.72588(2) 0.03086(15) Uani 1 1 d . . . . .
O003 O 0.44416(10) 0.31309(14) 0.63644(11) 0.0363(5) Uani 1 1 d . . . . .
O004 O 0.43674(10) 0.58056(14) 0.27675(12) 0.0369(5) Uani 1 1 d . . . . .
O005 O 0.36905(9) 0.40095(15) 0.60904(12) 0.0391(5) Uani 1 1 d . . . . .
O006 O 0.35228(9) 0.54990(15) 0.32962(13) 0.0430(6) Uani 1 1 d . . . . .
O007 O 0.57842(10) 0.36659(17) 0.39779(14) 0.0518(7) Uani 1 1 d . . . . .
N008 N 0.87913(11) 0.24901(17) 0.31051(14) 0.0331(6) Uani 1 1 d . . . . .
N009 N 0.93688(11) 0.26872(18) 0.30983(15) 0.0380(6) Uani 1 1 d . . . . .
N00A N 0.24739(12) 0.3845(2) 0.71825(15) 0.0410(7) Uani 1 1 d . . . . .
N00B N 0.29735(13) 0.24693(18) 0.65335(16) 0.0423(7) Uani 1 1 d . . . . .
N00C N 0.94741(13) 0.3373(2) 0.35626(19) 0.0518(8) Uani 1 1 d . . . . .
N00D N 0.89685(14) 0.3635(2) 0.3876(2) 0.0527(8) Uani 1 1 d . . . . .
C00E C 0.41216(13) 0.44820(19) 0.45617(17) 0.0315(7) Uani 1 1 d . . . . .
H00E H 0.3748 0.4673 0.4679 0.038 Uiso 1 1 calc R U . . .
C00F C 0.43800(12) 0.4761(2) 0.38447(16) 0.0292(6) Uani 1 1 d . . . . .
C00G C 0.49407(13) 0.4483(2) 0.36833(17) 0.0326(7) Uani 1 1 d . . . . .
H00G H 0.5121 0.4688 0.3219 0.039 Uiso 1 1 calc R U . . .
C00H C 0.40715(13) 0.5388(2) 0.32798(16) 0.0307(7) Uani 1 1 d . . . . .
C00I C 0.41682(14) 0.3665(2) 0.59048(17) 0.0309(7) Uani 1 1 d . . . . .
C00J C 0.52367(13) 0.3901(2) 0.42068(18) 0.0355(7) Uani 1 1 d . . . . .
C00K C 0.44224(13) 0.3921(2) 0.50978(16) 0.0302(7) Uani 1 1 d . . . . .
C00L C 0.49738(14) 0.3609(2) 0.49097(18) 0.0333(7) Uani 1 1 d . . . . .
H00L H 0.5165 0.3206 0.5254 0.040 Uiso 1 1 calc R U . . .
C00M C 0.85545(14) 0.3083(2) 0.35887(18) 0.0358(7) Uani 1 1 d . . . . .
C00N C 0.79333(14) 0.3108(2) 0.37935(18) 0.0379(8) Uani 1 1 d . . . . .
C00O C 0.76136(15) 0.2350(2) 0.38518(18) 0.0403(8) Uani 1 1 d . . . . .
H00O H 0.7793 0.1828 0.3747 0.048 Uiso 1 1 calc R U . . .
C00P C 0.70291(15) 0.2364(2) 0.40642(18) 0.0428(8) Uani 1 1 d . . . . .
H00P H 0.6821 0.1853 0.4093 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.67546(15) 0.3133(2) 0.42332(19) 0.0437(9) Uani 1 1 d . . . . .
C00R C 0.61427(16) 0.3143(3) 0.4531(2) 0.0493(9) Uani 1 1 d . . . . .
H00A H 0.5987 0.2564 0.4540 0.059 Uiso 1 1 calc R U . . .
H00B H 0.6146 0.3374 0.5089 0.059 Uiso 1 1 calc R U . . .
C00S C 0.76557(16) 0.3876(3) 0.3950(2) 0.0499(9) Uani 1 1 d . . . . .
H00S H 0.7863 0.4388 0.3912 0.060 Uiso 1 1 calc R U . . .
C00T C 0.23942(16) 0.2561(3) 0.6363(2) 0.0492(9) Uani 1 1 d . . . . .
C00U C 0.21109(16) 0.3303(3) 0.6749(2) 0.0506(9) Uani 1 1 d . . . . .
C00V C 0.70744(17) 0.3893(3) 0.4162(2) 0.0551(10) Uani 1 1 d . . . . .
H00V H 0.6894 0.4417 0.4258 0.066 Uiso 1 1 calc R U . . .
C00W C 0.22368(17) 0.4508(3) 0.7566(2) 0.0531(10) Uani 1 1 d . . . . .
H00W H 0.2489 0.4882 0.7861 0.064 Uiso 1 1 calc R U . . .
C00X C 0.32531(18) 0.1813(3) 0.6202(2) 0.0548(10) Uani 1 1 d . . . . .
H00X H 0.3654 0.1745 0.6336 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.2977(2) 0.1233(3) 0.5671(3) 0.0653(12) Uani 1 1 d . . . . .
H00Y H 0.3185 0.0783 0.5447 0.078 Uiso 1 1 calc R U . . .
C00Z C 0.16355(19) 0.4674(3) 0.7553(3) 0.0725(13) Uani 1 1 d . . . . .
H00Z H 0.1487 0.5131 0.7846 0.087 Uiso 1 1 calc R U . . .
C010 C 0.2080(2) 0.2002(3) 0.5822(3) 0.0737(13) Uani 1 1 d . . . . .
H010 H 0.1679 0.2078 0.5699 0.088 Uiso 1 1 calc R U . . .
C011 C 0.2381(2) 0.1338(3) 0.5480(3) 0.0803(15) Uani 1 1 d . . . . .
H011 H 0.2183 0.0958 0.5118 0.096 Uiso 1 1 calc R U . . .
C012 C 0.1505(2) 0.3456(4) 0.6697(4) 0.0938(18) Uani 1 1 d . . . . .
H012 H 0.1254 0.3090 0.6389 0.113 Uiso 1 1 calc R U . . .
C013 C 0.1279(2) 0.4148(4) 0.7100(4) 0.1039(19) Uani 1 1 d . . . . .
H013 H 0.0875 0.4253 0.7059 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 O004 2.169(2) 2_655 ?
Mn01 O004 2.169(2) . ?
Mn01 O003 2.175(2) 5_666 ?
Mn01 O003 2.175(2) 6_565 ?
Mn01 N009 2.252(3) 4_655 ?
Mn01 N009 2.252(3) 3_455 ?
Mn02 O005 2.1272(19) . ?
Mn02 N008 2.230(3) 8_456 ?
Mn02 O006 2.243(2) 6_566 ?
Mn02 N00A 2.246(3) . ?
Mn02 N00B 2.273(3) . ?
Mn02 O004 2.437(2) 6_566 ?
O003 C00I 1.257(4) . ?
O003 Mn01 2.175(2) 5_666 ?
O004 C00H 1.274(3) . ?
O004 Mn02 2.438(2) 6_565 ?
O005 C00I 1.262(4) . ?
O006 C00H 1.261(3) . ?
O006 Mn02 2.244(2) 6_565 ?
O007 C00J 1.368(4) . ?
O007 C00R 1.430(4) . ?
N008 C00M 1.341(4) . ?
N008 N009 1.349(3) . ?
N008 Mn02 2.230(3) 8 ?
N009 N00C 1.320(4) . ?
N009 Mn01 2.252(3) 3_545 ?
N00A C00W 1.333(5) . ?
N00A C00U 1.349(5) . ?
N00B C00X 1.332(5) . ?
N00B C00T 1.338(4) . ?
N00C N00D 1.345(4) . ?
N00D C00M 1.339(4) . ?
C00E C00K 1.384(4) . ?
C00E C00F 1.396(4) . ?
C00E H00E 0.9300 . ?
C00F C00G 1.384(4) . ?
C00F C00H 1.485(4) . ?
C00G C00J 1.387(4) . ?
C00G H00G 0.9300 . ?
C00I C00K 1.508(4) . ?
C00J C00L 1.388(4) . ?
C00K C00L 1.394(4) . ?
C00L H00L 0.9300 . ?
C00M C00N 1.468(4) . ?
C00N C00S 1.383(5) . ?
C00N C00O 1.392(5) . ?
C00O C00P 1.390(4) . ?
C00O H00O 0.9300 . ?
C00P C00Q 1.385(5) . ?
C00P H00P 0.9300 . ?
C00Q C00V 1.397(6) . ?
C00Q C00R 1.496(5) . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00S C00V 1.383(5) . ?
C00S H00S 0.9300 . ?
C00T C010 1.401(5) . ?
C00T C00U 1.478(5) . ?
C00U C012 1.396(6) . ?
C00V H00V 0.9300 . ?
C00W C00Z 1.390(5) . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.373(5) . ?
C00X H00X 0.9300 . ?
C00Y C011 1.384(6) . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.340(7) . ?
C00Z H00Z 0.9300 . ?
C010 C011 1.372(7) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 C013 1.375(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Mn01 O004 89.30(11) 2_655 . ?
O004 Mn01 O003 80.95(8) 2_655 5_666 ?
O004 Mn01 O003 103.42(8) . 5_666 ?
O004 Mn01 O003 103.42(8) 2_655 6_565 ?
O004 Mn01 O003 80.95(8) . 6_565 ?
O003 Mn01 O003 173.98(12) 5_666 6_565 ?
O004 Mn01 N009 84.74(9) 2_655 4_655 ?
O004 Mn01 N009 165.72(9) . 4_655 ?
O003 Mn01 N009 88.47(9) 5_666 4_655 ?
O003 Mn01 N009 87.81(9) 6_565 4_655 ?
O004 Mn01 N009 165.72(9) 2_655 3_455 ?
O004 Mn01 N009 84.74(9) . 3_455 ?
O003 Mn01 N009 87.81(9) 5_666 3_455 ?
O003 Mn01 N009 88.47(9) 6_565 3_455 ?
N009 Mn01 N009 103.85(14) 4_655 3_455 ?
O005 Mn02 N008 133.39(9) . 8_456 ?
O005 Mn02 O006 114.83(9) . 6_566 ?
N008 Mn02 O006 90.62(9) 8_456 6_566 ?
O005 Mn02 N00A 100.80(9) . . ?
N008 Mn02 N00A 119.98(10) 8_456 . ?
O006 Mn02 N00A 86.66(9) 6_566 . ?
O005 Mn02 N00B 86.23(9) . . ?
N008 Mn02 N00B 85.71(10) 8_456 . ?
O006 Mn02 N00B 153.04(9) 6_566 . ?
N00A Mn02 N00B 72.34(11) . . ?
O005 Mn02 O004 83.67(8) . 6_566 ?
N008 Mn02 O004 79.75(8) 8_456 6_566 ?
O006 Mn02 O004 55.77(7) 6_566 6_566 ?
N00A Mn02 O004 139.11(9) . 6_566 ?
N00B Mn02 O004 148.32(9) . 6_566 ?
C00I O003 Mn01 135.20(19) . 5_666 ?
C00H O004 Mn01 150.79(19) . . ?
C00H O004 Mn02 87.42(17) . 6_565 ?
Mn01 O004 Mn02 101.90(8) . 6_565 ?
C00I O005 Mn02 109.87(18) . . ?
C00H O006 Mn02 96.71(17) . 6_565 ?
C00J O007 C00R 118.7(2) . . ?
C00M N008 N009 105.7(2) . . ?
C00M N008 Mn02 135.5(2) . 8 ?
N009 N008 Mn02 118.27(17) . 8 ?
N00C N009 N008 109.0(2) . . ?
N00C N009 Mn01 130.0(2) . 3_545 ?
N008 N009 Mn01 120.41(19) . 3_545 ?
C00W N00A C00U 118.3(3) . . ?
C00W N00A Mn02 123.8(2) . . ?
C00U N00A Mn02 117.8(2) . . ?
C00X N00B C00T 119.0(3) . . ?
C00X N00B Mn02 123.5(2) . . ?
C00T N00B Mn02 117.1(2) . . ?
N009 N00C N00D 109.1(3) . . ?
C00M N00D N00C 105.8(3) . . ?
C00K C00E C00F 120.0(3) . . ?
C00K C00E H00E 120.0 . . ?
C00F C00E H00E 120.0 . . ?
C00G C00F C00E 119.5(3) . . ?
C00G C00F C00H 119.9(2) . . ?
C00E C00F C00H 120.5(3) . . ?
C00F C00G C00J 120.7(2) . . ?
C00F C00G H00G 119.7 . . ?
C00J C00G H00G 119.7 . . ?
O006 C00H O004 120.1(3) . . ?
O006 C00H C00F 120.8(2) . . ?
O004 C00H C00F 119.1(3) . . ?
O003 C00I O005 123.0(2) . . ?
O003 C00I C00K 119.0(3) . . ?
O005 C00I C00K 117.9(3) . . ?
O007 C00J C00G 115.4(2) . . ?
O007 C00J C00L 124.9(3) . . ?
C00G C00J C00L 119.8(3) . . ?
C00E C00K C00L 120.2(2) . . ?
C00E C00K C00I 120.5(3) . . ?
C00L C00K C00I 119.2(3) . . ?
C00J C00L C00K 119.7(3) . . ?
C00J C00L H00L 120.1 . . ?
C00K C00L H00L 120.1 . . ?
N00D C00M N008 110.4(3) . . ?
N00D C00M C00N 124.8(3) . . ?
N008 C00M C00N 124.8(3) . . ?
C00S C00N C00O 118.5(3) . . ?
C00S C00N C00M 121.2(3) . . ?
C00O C00N C00M 120.3(3) . . ?
C00P C00O C00N 120.8(3) . . ?
C00P C00O H00O 119.6 . . ?
C00N C00O H00O 119.6 . . ?
C00Q C00P C00O 120.6(3) . . ?
C00Q C00P H00P 119.7 . . ?
C00O C00P H00P 119.7 . . ?
C00P C00Q C00V 118.3(3) . . ?
C00P C00Q C00R 120.6(3) . . ?
C00V C00Q C00R 121.0(3) . . ?
O007 C00R C00Q 108.2(3) . . ?
O007 C00R H00A 110.1 . . ?
C00Q C00R H00A 110.1 . . ?
O007 C00R H00B 110.1 . . ?
C00Q C00R H00B 110.1 . . ?
H00A C00R H00B 108.4 . . ?
C00N C00S C00V 120.9(4) . . ?
C00N C00S H00S 119.6 . . ?
C00V C00S H00S 119.6 . . ?
N00B C00T C010 121.6(4) . . ?
N00B C00T C00U 116.3(3) . . ?
C010 C00T C00U 122.0(4) . . ?
N00A C00U C012 119.8(4) . . ?
N00A C00U C00T 116.1(3) . . ?
C012 C00U C00T 124.0(4) . . ?
C00S C00V C00Q 120.9(3) . . ?
C00S C00V H00V 119.6 . . ?
C00Q C00V H00V 119.6 . . ?
N00A C00W C00Z 124.0(4) . . ?
N00A C00W H00W 118.0 . . ?
C00Z C00W H00W 118.0 . . ?
N00B C00X C00Y 123.0(4) . . ?
N00B C00X H00X 118.5 . . ?
C00Y C00X H00X 118.5 . . ?
C00X C00Y C011 118.0(4) . . ?
C00X C00Y H00Y 121.0 . . ?
C011 C00Y H00Y 121.0 . . ?
C013 C00Z C00W 117.4(4) . . ?
C013 C00Z H00Z 121.3 . . ?
C00W C00Z H00Z 121.3 . . ?
C011 C010 C00T 118.1(4) . . ?
C011 C010 H010 120.9 . . ?
C00T C010 H010 120.9 . . ?
C010 C011 C00Y 120.2(4) . . ?
C010 C011 H011 119.9 . . ?
C00Y C011 H011 119.9 . . ?
C013 C012 C00U 119.9(4) . . ?
C013 C012 H012 120.0 . . ?
C00U C012 H012 120.0 . . ?
C00Z C013 C012 120.5(4) . . ?
C00Z C013 H013 119.8 . . ?
C012 C013 H013 119.8 . . ?

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
C00M N008 N009 N00C 0.1(3) . . . . ?
Mn02 N008 N009 N00C 172.7(2) 8 . . . ?
C00M N008 N009 Mn01 172.49(19) . . . 3_545 ?
Mn02 N008 N009 Mn01 -14.9(3) 8 . . 3_545 ?
N008 N009 N00C N00D -0.2(4) . . . . ?
Mn01 N009 N00C N00D -171.6(2) 3_545 . . . ?
N009 N00C N00D C00M 0.2(4) . . . . ?
C00K C00E C00F C00G -1.0(4) . . . . ?
C00K C00E C00F C00H -177.7(3) . . . . ?
C00E C00F C00G C00J 2.9(5) . . . . ?
C00H C00F C00G C00J 179.6(3) . . . . ?
Mn02 O006 C00H O004 1.3(3) 6_565 . . . ?
Mn02 O006 C00H C00F -177.7(2) 6_565 . . . ?
Mn01 O004 C00H O006 108.8(4) . . . . ?
Mn02 O004 C00H O006 -1.2(3) 6_565 . . . ?
Mn01 O004 C00H C00F -72.2(5) . . . . ?
Mn02 O004 C00H C00F 177.8(2) 6_565 . . . ?
C00G C00F C00H O006 163.4(3) . . . . ?
C00E C00F C00H O006 -19.8(4) . . . . ?
C00G C00F C00H O004 -15.6(4) . . . . ?
C00E C00F C00H O004 161.1(3) . . . . ?
Mn01 O003 C00I O005 -76.3(4) 5_666 . . . ?
Mn01 O003 C00I C00K 102.9(3) 5_666 . . . ?
Mn02 O005 C00I O003 -0.2(4) . . . . ?
Mn02 O005 C00I C00K -179.4(2) . . . . ?
C00R O007 C00J C00G 173.3(3) . . . . ?
C00R O007 C00J C00L -6.1(5) . . . . ?
C00F C00G C00J O007 179.2(3) . . . . ?
C00F C00G C00J C00L -1.4(5) . . . . ?
C00F C00E C00K C00L -2.3(4) . . . . ?
C00F C00E C00K C00I 175.5(3) . . . . ?
O003 C00I C00K C00E 177.4(3) . . . . ?
O005 C00I C00K C00E -3.3(4) . . . . ?
O003 C00I C00K C00L -4.7(4) . . . . ?
O005 C00I C00K C00L 174.5(3) . . . . ?
O007 C00J C00L C00K 177.4(3) . . . . ?
C00G C00J C00L C00K -2.0(5) . . . . ?
C00E C00K C00L C00J 3.8(5) . . . . ?
C00I C00K C00L C00J -174.0(3) . . . . ?
N00C N00D C00M N008 -0.2(4) . . . . ?
N00C N00D C00M C00N 178.2(3) . . . . ?
N009 N008 C00M N00D 0.1(3) . . . . ?
Mn02 N008 C00M N00D -170.6(2) 8 . . . ?
N009 N008 C00M C00N -178.3(3) . . . . ?
Mn02 N008 C00M C00N 11.0(5) 8 . . . ?
N00D C00M C00N C00S 31.9(5) . . . . ?
N008 C00M C00N C00S -150.0(3) . . . . ?
N00D C00M C00N C00O -146.8(3) . . . . ?
N008 C00M C00N C00O 31.4(5) . . . . ?
C00S C00N C00O C00P -0.2(5) . . . . ?
C00M C00N C00O C00P 178.5(3) . . . . ?
C00N C00O C00P C00Q -0.9(5) . . . . ?
C00O C00P C00Q C00V 1.8(5) . . . . ?
C00O C00P C00Q C00R -174.8(3) . . . . ?
C00J O007 C00R C00Q -168.0(3) . . . . ?
C00P C00Q C00R O007 -124.1(3) . . . . ?
C00V C00Q C00R O007 59.4(4) . . . . ?
C00O C00N C00S C00V 0.2(5) . . . . ?
C00M C00N C00S C00V -178.4(3) . . . . ?
C00X N00B C00T C010 -2.2(5) . . . . ?
Mn02 N00B C00T C010 170.8(3) . . . . ?
C00X N00B C00T C00U -179.9(3) . . . . ?
Mn02 N00B C00T C00U -6.9(4) . . . . ?
C00W N00A C00U C012 1.5(6) . . . . ?
Mn02 N00A C00U C012 178.9(4) . . . . ?
C00W N00A C00U C00T -177.8(3) . . . . ?
Mn02 N00A C00U C00T -0.3(4) . . . . ?
N00B C00T C00U N00A 4.9(5) . . . . ?
C010 C00T C00U N00A -172.8(4) . . . . ?
N00B C00T C00U C012 -174.4(4) . . . . ?
C010 C00T C00U C012 7.9(6) . . . . ?
C00N C00S C00V C00Q 0.8(6) . . . . ?
C00P C00Q C00V C00S -1.8(5) . . . . ?
C00R C00Q C00V C00S 174.8(3) . . . . ?
C00U N00A C00W C00Z 0.4(5) . . . . ?
Mn02 N00A C00W C00Z -176.8(3) . . . . ?
C00T N00B C00X C00Y 1.7(6) . . . . ?
Mn02 N00B C00X C00Y -170.8(3) . . . . ?
N00B C00X C00Y C011 -0.3(6) . . . . ?
N00A C00W C00Z C013 -2.5(7) . . . . ?
N00B C00T C010 C011 1.3(6) . . . . ?
C00U C00T C010 C011 178.9(4) . . . . ?
C00T C010 C011 C00Y 0.1(7) . . . . ?
C00X C00Y C011 C010 -0.6(7) . . . . ?
N00A C00U C012 C013 -1.4(8) . . . . ?
C00T C00U C012 C013 177.8(5) . . . . ?
C00W C00Z C013 C012 2.5(9) . . . . ?
C00U C012 C013 C00Z -0.7(10) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3



