# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_mo_20191115wej_cu_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2012400'
loop_
_audit_author_name
_audit_author_address
'wenjuan wang'
;Northwest University
China
;
_audit_update_record             
;
2020-06-26 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Cu2 N2 O7 S'
_chemical_formula_sum            'C26 H18 Cu2 N2 O7 S'
_chemical_formula_weight         629.56
_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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7683(13)
_cell_length_b                   12.9615(15)
_cell_length_c                   13.7053(16)
_cell_angle_alpha                75.796(3)
_cell_angle_beta                 69.498(4)
_cell_angle_gamma                67.431(3)
_cell_volume                     1640.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1409 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8171. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5419
_reflns_number_total             5997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.050
_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)+(0.0575P)²+2.7959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C8(H8), C18(H18), C23(H23), C22(H22), C25(H25), C26(H26),
 C15(H15), C2(H2), C16(H16), C17(H17), C3(H3), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu2 Cu 1.05435(3) 0.85640(3) 0.18852(3) 0.01670(11) Uani 1 1 d . . . . .
Cu1 Cu 0.89705(3) 1.08584(3) 0.06911(3) 0.01606(11) Uani 1 1 d . . . . .
S1 S 0.68297(14) 0.49465(7) 0.38925(7) 0.0544(3) Uani 1 1 d . . . . .
O2 O 0.7446(2) 0.99148(16) 0.14868(16) 0.0212(4) Uani 1 1 d . . . . .
O1 O 0.92201(19) 1.03513(15) -0.06318(14) 0.0156(4) Uani 1 1 d . . . . .
H1 H 0.851073 1.017621 -0.064224 0.023 Uiso 1 1 d R . . . .
O3 O 0.9191(2) 0.82600(16) 0.14298(17) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.8995(2) 0.14204(16) 0.18523(16) 0.0242(5) Uani 1 1 d . . . . .
O6 O 0.2447(2) 0.81757(17) 0.19623(16) 0.0248(5) Uani 1 1 d . . . . .
O5 O 0.9317(2) -0.01700(17) 0.29877(16) 0.0273(5) Uani 1 1 d . . . . .
O7 O 0.3038(2) 0.96760(19) 0.1004(2) 0.0363(6) Uani 1 1 d . . . . .
N2 N 0.7516(3) 1.2339(2) 0.04190(19) 0.0229(5) Uani 1 1 d . . . . .
N1 N 1.0356(3) 0.7308(2) 0.3048(2) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.6933(3) 0.8231(2) 0.1687(2) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.7910(3) 0.8873(2) 0.1520(2) 0.0192(6) Uani 1 1 d . . . . .
C12 C 0.7974(4) 0.2764(3) 0.3374(2) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.798750 0.308347 0.266935 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5619(3) 0.8777(2) 0.1532(2) 0.0212(6) Uani 1 1 d . . . . .
H21 H 0.533089 0.956249 0.129877 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7372(3) 0.7074(2) 0.1995(2) 0.0220(6) Uani 1 1 d . . . . .
H8 H 0.828727 0.670235 0.207617 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3296(3) 0.8737(3) 0.1538(2) 0.0237(6) Uani 1 1 d . . . . .
C19 C 0.4723(3) 0.8168(2) 0.1718(2) 0.0228(6) Uani 1 1 d . . . . .
C24 C 0.5531(3) 1.4440(2) 0.0087(2) 0.0240(6) Uani 1 1 d . . . . .
C10 C 0.6984(3) 0.5202(2) 0.2504(2) 0.0252(6) Uani 1 1 d . . . . .
H10A H 0.797344 0.486796 0.209877 0.030 Uiso 1 1 calc R . . . .
H10B H 0.640550 0.485244 0.235981 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5160(3) 0.7010(2) 0.2054(2) 0.0239(6) Uani 1 1 d . . . . .
H18 H 0.453853 0.659775 0.219511 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6489(3) 0.6456(2) 0.2184(2) 0.0216(6) Uani 1 1 d . . . . .
C14 C 0.8967(3) 0.0872(2) 0.2770(2) 0.0225(6) Uani 1 1 d . . . . .
C13 C 0.8464(4) 0.1595(3) 0.3622(2) 0.0282(7) Uani 1 1 d . . . . .
C4 C 1.0075(3) 0.5487(3) 0.4588(3) 0.0310(7) Uani 1 1 d . . . . .
C23 C 0.5210(4) 1.3451(3) 0.0334(3) 0.0419(9) Uani 1 1 d . . . . .
H23 H 0.429425 1.347734 0.039115 0.050 Uiso 1 1 calc R . . . .
C22 C 0.6214(4) 1.2434(3) 0.0498(3) 0.0380(9) Uani 1 1 d . . . . .
H22 H 0.596441 1.176898 0.067418 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6886(4) 1.4332(3) 0.0011(3) 0.0369(8) Uani 1 1 d . . . . .
H25 H 0.716064 1.498327 -0.015766 0.044 Uiso 1 1 calc R . . . .
C26 C 0.7843(4) 1.3283(3) 0.0179(3) 0.0359(8) Uani 1 1 d . . . . .
H26 H 0.876972 1.323089 0.012135 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7471(4) 0.3459(3) 0.4142(3) 0.0397(9) Uani 1 1 d . . . . .
C15 C 0.8451(5) 0.1127(3) 0.4648(3) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.877464 0.033248 0.482418 0.056 Uiso 1 1 calc R . . . .
C2 C 0.9298(5) 0.7431(3) 0.3915(4) 0.0643(14) Uani 1 1 d . . . . .
H2 H 0.862669 0.816019 0.400933 0.077 Uiso 1 1 calc R . . . .
C16 C 0.7966(6) 0.1822(3) 0.5413(3) 0.0642(15) Uani 1 1 d . . . . .
H16 H 0.797058 0.150076 0.611424 0.077 Uiso 1 1 calc R . . . .
C17 C 0.7472(6) 0.2983(3) 0.5171(3) 0.0594(13) Uani 1 1 d . . . . .
H17 H 0.713526 0.345277 0.570507 0.071 Uiso 1 1 calc R . . . .
C3 C 0.9124(5) 0.6549(4) 0.4692(4) 0.0726(17) Uani 1 1 d . . . . .
H3 H 0.834173 0.667799 0.530056 0.087 Uiso 1 1 calc R . . . .
C6 C 1.1283(6) 0.6307(3) 0.2965(4) 0.0732(17) Uani 1 1 d . . . . .
H6 H 1.207497 0.620647 0.236093 0.088 Uiso 1 1 calc R . . . .
C5 C 1.1182(6) 0.5383(4) 0.3704(4) 0.084(2) Uani 1 1 d . . . . .
H5 H 1.188756 0.467015 0.359623 0.101 Uiso 1 1 calc R . . . .


_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
Cu2 O1 1.9430(18) 2_775 ?
Cu2 O3 1.966(2) . ?
Cu2 O6 1.949(2) 1_655 ?
Cu2 O5 2.208(2) 1_565 ?
Cu2 N1 1.996(2) . ?
Cu1 Cu1 2.9656(7) 2_775 ?
Cu1 O2 2.2389(19) . ?
Cu1 O1 1.9747(19) . ?
Cu1 O1 1.9667(18) 2_775 ?
Cu1 O4 1.917(2) 1_565 ?
Cu1 N2 2.007(2) . ?
S1 C10 1.808(3) . ?
S1 C11 1.770(3) . ?
O2 C1 1.242(3) . ?
O1 H1 0.8818 . ?
O3 C1 1.279(3) . ?
O4 C14 1.281(4) . ?
O6 C20 1.278(3) . ?
O5 C14 1.243(4) . ?
O7 C20 1.241(4) . ?
N2 C22 1.328(4) . ?
N2 C26 1.335(4) . ?
N1 C2 1.319(5) . ?
N1 C6 1.301(5) . ?
C7 C1 1.503(4) . ?
C7 C21 1.385(4) . ?
C7 C8 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C11 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C19 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C20 C19 1.508(4) . ?
C19 C18 1.399(4) . ?
C24 C24 1.489(5) 2_685 ?
C24 C23 1.386(5) . ?
C24 C25 1.379(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.506(4) . ?
C18 H18 0.9500 . ?
C18 C9 1.386(4) . ?
C14 C13 1.497(4) . ?
C13 C15 1.385(5) . ?
C4 C4 1.492(6) 2_766 ?
C4 C3 1.369(6) . ?
C4 C5 1.360(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.374(5) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9500 . ?
C11 C17 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(5) . ?
C5 H5 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 Cu2 O3 88.58(8) 2_775 . ?
O1 Cu2 O6 94.32(8) 2_775 1_655 ?
O1 Cu2 O5 95.59(8) 2_775 1_565 ?
O1 Cu2 N1 172.61(10) 2_775 . ?
O3 Cu2 O5 106.92(9) . 1_565 ?
O3 Cu2 N1 86.97(9) . . ?
O6 Cu2 O3 149.96(9) 1_655 . ?
O6 Cu2 O5 102.55(9) 1_655 1_565 ?
O6 Cu2 N1 86.62(9) 1_655 . ?
N1 Cu2 O5 91.35(9) . 1_565 ?
O2 Cu1 Cu1 96.17(5) . 2_775 ?
O1 Cu1 Cu1 41.10(5) . 2_775 ?
O1 Cu1 Cu1 41.30(5) 2_775 2_775 ?
O1 Cu1 O2 101.80(7) 2_775 . ?
O1 Cu1 O2 87.58(7) . . ?
O1 Cu1 O1 82.39(8) 2_775 . ?
O1 Cu1 N2 162.21(9) 2_775 . ?
O1 Cu1 N2 93.58(9) . . ?
O4 Cu1 Cu1 134.26(7) 1_565 2_775 ?
O4 Cu1 O2 101.52(8) 1_565 . ?
O4 Cu1 O1 170.65(8) 1_565 . ?
O4 Cu1 O1 93.54(8) 1_565 2_775 ?
O4 Cu1 N2 87.74(9) 1_565 . ?
N2 Cu1 Cu1 132.30(7) . 2_775 ?
N2 Cu1 O2 95.31(9) . . ?
C11 S1 C10 103.04(15) . . ?
C1 O2 Cu1 117.57(17) . . ?
Cu2 O1 Cu1 108.58(9) 2_775 2_775 ?
Cu2 O1 Cu1 115.77(9) 2_775 . ?
Cu2 O1 H1 102.6 2_775 . ?
Cu1 O1 Cu1 97.60(8) 2_775 . ?
Cu1 O1 H1 118.2 2_775 . ?
Cu1 O1 H1 114.6 . . ?
C1 O3 Cu2 126.27(19) . . ?
C14 O4 Cu1 125.03(19) . 1_545 ?
C20 O6 Cu2 128.43(18) . 1_455 ?
C14 O5 Cu2 127.22(19) . 1_545 ?
C22 N2 Cu1 122.9(2) . . ?
C22 N2 C26 117.7(3) . . ?
C26 N2 Cu1 119.3(2) . . ?
C2 N1 Cu2 122.9(2) . . ?
C6 N1 Cu2 120.3(2) . . ?
C6 N1 C2 116.8(3) . . ?
C21 C7 C1 120.8(2) . . ?
C21 C7 C8 120.2(3) . . ?
C8 C7 C1 119.0(2) . . ?
O2 C1 O3 125.4(3) . . ?
O2 C1 C7 120.0(2) . . ?
O3 C1 C7 114.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C7 C21 H21 120.2 . . ?
C7 C21 C19 119.6(3) . . ?
C19 C21 H21 120.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
O6 C20 C19 114.8(2) . . ?
O7 C20 O6 125.7(3) . . ?
O7 C20 C19 119.5(3) . . ?
C21 C19 C20 120.7(3) . . ?
C21 C19 C18 119.8(3) . . ?
C18 C19 C20 119.5(3) . . ?
C23 C24 C24 121.7(4) . 2_685 ?
C25 C24 C24 121.8(4) . 2_685 ?
C25 C24 C23 116.4(3) . . ?
S1 C10 H10A 110.0 . . ?
S1 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 S1 108.3(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C19 C18 H18 119.6 . . ?
C9 C18 C19 120.7(3) . . ?
C9 C18 H18 119.6 . . ?
C8 C9 C10 120.2(3) . . ?
C18 C9 C8 118.9(3) . . ?
C18 C9 C10 120.9(3) . . ?
O4 C14 C13 114.4(2) . . ?
O5 C14 O4 125.8(3) . . ?
O5 C14 C13 119.8(3) . . ?
C12 C13 C14 118.8(3) . . ?
C15 C13 C12 119.8(3) . . ?
C15 C13 C14 121.4(3) . . ?
C3 C4 C4 121.8(4) . 2_766 ?
C5 C4 C4 122.2(4) . 2_766 ?
C5 C4 C3 116.0(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
N2 C22 C23 122.8(3) . . ?
N2 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
N2 C26 C25 122.5(3) . . ?
N2 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C12 C11 S1 123.4(3) . . ?
C12 C11 C17 119.3(3) . . ?
C17 C11 S1 117.3(3) . . ?
C13 C15 H15 120.2 . . ?
C16 C15 C13 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 122.9(4) . . ?
C3 C2 H2 118.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C11 C17 H17 120.1 . . ?
C16 C17 C11 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N1 C6 H6 118.2 . . ?
N1 C6 C5 123.7(4) . . ?
C5 C6 H6 118.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 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
_geom_hbond_publ_flag
O1 H1 O7 0.88 1.83 2.668(3) 157.8 2_675 yes

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
Cu2 O3 C1 O2 31.8(4) . . . . ?
Cu2 O3 C1 C7 -147.7(2) . . . . ?
Cu2 O6 C20 O7 2.0(5) 1_455 . . . ?
Cu2 O6 C20 C19 -177.5(2) 1_455 . . . ?
Cu2 O5 C14 O4 15.4(4) 1_545 . . . ?
Cu2 O5 C14 C13 -164.4(2) 1_545 . . . ?
Cu2 N1 C2 C3 176.1(5) . . . . ?
Cu2 N1 C6 C5 -175.9(5) . . . . ?
Cu1 O2 C1 O3 21.8(4) . . . . ?
Cu1 O2 C1 C7 -158.7(2) . . . . ?
Cu1 O4 C14 O5 21.9(4) 1_545 . . . ?
Cu1 O4 C14 C13 -158.3(2) 1_545 . . . ?
Cu1 N2 C22 C23 178.5(3) . . . . ?
Cu1 N2 C26 C25 -178.1(3) . . . . ?
S1 C10 C9 C8 80.2(3) . . . . ?
S1 C10 C9 C18 -101.0(3) . . . . ?
S1 C11 C17 C16 -179.8(4) . . . . ?
O4 C14 C13 C12 5.0(4) . . . . ?
O4 C14 C13 C15 -176.1(3) . . . . ?
O6 C20 C19 C21 -164.2(3) . . . . ?
O6 C20 C19 C18 17.3(4) . . . . ?
O5 C14 C13 C12 -175.1(3) . . . . ?
O5 C14 C13 C15 3.7(5) . . . . ?
O7 C20 C19 C21 16.3(5) . . . . ?
O7 C20 C19 C18 -162.2(3) . . . . ?
N1 C2 C3 C4 0.4(9) . . . . ?
N1 C6 C5 C4 -0.7(10) . . . . ?
C7 C21 C19 C20 -179.0(3) . . . . ?
C7 C21 C19 C18 -0.4(5) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C9 C18 0.5(5) . . . . ?
C1 C7 C21 C19 -178.3(3) . . . . ?
C1 C7 C8 C9 178.2(3) . . . . ?
C12 C13 C15 C16 -0.6(7) . . . . ?
C12 C11 C17 C16 -0.5(8) . . . . ?
C21 C7 C1 O2 17.0(4) . . . . ?
C21 C7 C1 O3 -163.4(3) . . . . ?
C21 C7 C8 C9 -2.1(5) . . . . ?
C21 C19 C18 C9 -1.3(5) . . . . ?
C8 C7 C1 O2 -163.3(3) . . . . ?
C8 C7 C1 O3 16.3(4) . . . . ?
C8 C7 C21 C19 2.1(4) . . . . ?
C20 C19 C18 C9 177.3(3) . . . . ?
C19 C18 C9 C8 1.2(5) . . . . ?
C19 C18 C9 C10 -177.5(3) . . . . ?
C24 C24 C23 C22 -179.5(4) 2_685 . . . ?
C24 C24 C25 C26 179.9(4) 2_685 . . . ?
C24 C23 C22 N2 -0.7(6) . . . . ?
C24 C25 C26 N2 -0.1(6) . . . . ?
C10 S1 C11 C12 1.5(4) . . . . ?
C10 S1 C11 C17 -179.2(4) . . . . ?
C14 C13 C15 C16 -179.4(4) . . . . ?
C13 C12 C11 S1 -179.9(3) . . . . ?
C13 C12 C11 C17 0.8(6) . . . . ?
C13 C15 C16 C17 0.9(8) . . . . ?
C4 C4 C3 C2 179.8(5) 2_766 . . . ?
C4 C4 C5 C6 -179.7(6) 2_766 . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C22 N2 C26 C25 -0.2(5) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C26 N2 C22 C23 0.6(6) . . . . ?
C11 S1 C10 C9 -179.0(2) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C11 C12 C13 C15 -0.3(6) . . . . ?
C15 C16 C17 C11 -0.4(9) . . . . ?
C2 N1 C6 C5 2.7(9) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C6 N1 C2 C3 -2.5(8) . . . . ?
C5 C4 C3 C2 1.6(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.134 0.366 0.134 554 308 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xb2678_0m
_database_code_depnum_ccdc_archive 'CCDC 2044112'
loop_
_audit_author_name
_audit_author_address
'wenjuan wang'
;Northwest University
China
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C200 H176 Mn12 N16 O56 S8), 0.5(H4 O2)'
_chemical_formula_sum            'C50 H46 Mn3 N4 O15 S2'
_chemical_formula_weight         1171.85
_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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.221(2)
_cell_length_b                   15.4625(13)
_cell_length_c                   13.3640(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.2650(10)
_cell_angle_gamma                90
_cell_volume                     5000.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.7867
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13747
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.213
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4046
_reflns_number_total             5008
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.042
_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)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5)
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22),
 C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.750000 0.250000 1.000000 0.02121(14) Uani 1 2 d S T P . .
Mn2 Mn 0.62953(2) 0.16990(2) 0.01057(3) 0.02528(13) Uani 1 1 d . . . . .
S1 S 0.64014(3) 0.38188(6) 0.47094(7) 0.0478(2) Uani 1 1 d . . . . .
O1 O 0.67094(8) 0.25329(12) 0.85105(15) 0.0395(5) Uani 1 1 d . . . . .
O2 O 0.59014(8) 0.21562(13) 0.84233(15) 0.0405(5) Uani 1 1 d . . . . .
O3 O 0.64037(8) 0.29828(12) 0.06778(16) 0.0390(5) Uani 1 1 d . . . . .
O4 O 0.61417(8) 0.03410(12) -0.03605(18) 0.0451(5) Uani 1 1 d . . . . .
O5 O 0.72205(7) 0.34380(11) 0.08750(15) 0.0328(4) Uani 1 1 d . . . . .
O6 O 0.78202(7) 0.64238(11) 0.44368(14) 0.0301(4) Uani 1 1 d . . . . .
O7 O 0.80066(9) 0.61343(15) 0.30488(19) 0.0589(7) Uani 1 1 d . . . . .
N1 N 0.66746(11) -0.08270(18) -0.0045(3) 0.0587(7) Uani 1 1 d . . . . .
N2 N 0.57464(10) 0.15479(14) 0.0925(2) 0.0368(5) Uani 1 1 d . . . . .
C1 C 0.61919(11) 0.25179(16) 0.8030(2) 0.0308(6) Uani 1 1 d . . . . .
C2 C 0.59010(11) 0.29631(19) 0.6907(2) 0.0342(6) Uani 1 1 d . . . . .
C3 C 0.62072(11) 0.32164(17) 0.6366(2) 0.0312(6) Uani 1 1 d . . . . .
H3 H 0.658516 0.310800 0.670551 0.037 Uiso 1 1 calc R . . . .
C4 C 0.59617(11) 0.3627(2) 0.5333(2) 0.0393(6) Uani 1 1 d . . . . .
C5 C 0.60690(11) 0.46181(18) 0.3618(2) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.570842 0.441827 0.306504 0.043 Uiso 1 1 calc R . . . .
H5B H 0.602497 0.515972 0.393482 0.043 Uiso 1 1 calc R . . . .
C6 C 0.64536(10) 0.47282(16) 0.3092(2) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.64224(10) 0.41578(17) 0.2264(2) 0.0303(6) Uani 1 1 d . . . . .
H7 H 0.613962 0.375081 0.198193 0.036 Uiso 1 1 calc R . . . .
C8 C 0.68049(10) 0.41824(16) 0.18467(19) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.68121(10) 0.34834(16) 0.1063(2) 0.0270(5) Uani 1 1 d . . . . .
C10 C 0.64529(13) -0.01182(19) -0.0605(3) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.65642(18) -0.1089(2) 0.0892(4) 0.0782(12) Uani 1 1 d . . . . .
H11A H 0.644976 -0.059400 0.116565 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.689420 -0.132733 0.148770 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.627663 -0.151671 0.063258 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.70729(17) -0.1367(3) -0.0229(4) 0.0915(15) Uani 1 1 d . . . . .
H12A H 0.688151 -0.184007 -0.071777 0.137 Uiso 1 1 calc GR . . . .
H12B H 0.734607 -0.158795 0.047958 0.137 Uiso 1 1 calc GR . . . .
H12C H 0.725028 -0.102373 -0.056887 0.137 Uiso 1 1 calc GR . . . .
C13 C 0.65548(16) 0.0154(2) -0.1574(3) 0.0672(10) Uani 1 1 d . . . . .
H13A H 0.624604 0.048641 -0.209824 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.659967 -0.034942 -0.194393 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.688389 0.050017 -0.129797 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.59492(13) 0.1898(2) 0.1979(3) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.629240 0.216858 0.227998 0.052 Uiso 1 1 calc R . . . .
C15 C 0.56717(13) 0.1871(2) 0.2612(3) 0.0472(7) Uani 1 1 d . . . . .
H15 H 0.582126 0.212427 0.332120 0.057 Uiso 1 1 calc R . . . .
C16 C 0.51585(12) 0.14536(19) 0.2171(3) 0.0393(7) Uani 1 1 d . . . . .
C17 C 0.49753(16) 0.1068(3) 0.1147(3) 0.0676(11) Uani 1 1 d . . . . .
H17 H 0.464528 0.076012 0.084082 0.081 Uiso 1 1 calc R . . . .
C18 C 0.52807(15) 0.1137(2) 0.0567(3) 0.0596(10) Uani 1 1 d . . . . .
H18 H 0.514314 0.086989 -0.013317 0.071 Uiso 1 1 calc R . . . .
C19 C 0.72054(10) 0.48281(16) 0.2222(2) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.745163 0.487384 0.192029 0.034 Uiso 1 1 calc R . . . .
C20 C 0.72378(10) 0.54048(15) 0.3048(2) 0.0271(5) Uani 1 1 d . . . . .
C21 C 0.77075(11) 0.60386(16) 0.3507(2) 0.0321(6) Uani 1 1 d . . . . .
C22 C 0.68711(10) 0.53403(16) 0.3503(2) 0.0293(5) Uani 1 1 d . . . . .
H22 H 0.690630 0.570775 0.408357 0.035 Uiso 1 1 calc R . . . .
C23 C 0.53978(13) 0.3789(3) 0.4837(3) 0.0707(12) Uani 1 1 d . . . . .
H23 H 0.522611 0.406742 0.414376 0.085 Uiso 1 1 calc R . . . .
C24 C 0.50916(14) 0.3536(3) 0.5373(3) 0.0834(15) Uani 1 1 d . . . . .
H24 H 0.471485 0.365349 0.504139 0.100 Uiso 1 1 calc R . . . .
C25 C 0.53380(13) 0.3108(3) 0.6399(3) 0.0608(10) Uani 1 1 d . . . . .
H25 H 0.512637 0.292138 0.674077 0.073 Uiso 1 1 calc R . . . .
O8 O 0.500000 0.0891(3) 0.750000 0.145(2) Uani 1 2 d S T P . .
H8A H 0.473870 0.125754 0.723240 0.217 Uiso 0.5 1 d R . . A -1
H8B H 0.529210 0.119524 0.779920 0.217 Uiso 0.5 1 d R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1613(18) . ?
Mn1 O1 2.1614(18) 7_657 ?
Mn1 O5 2.2058(17) 7_656 ?
Mn1 O5 2.2058(17) 1_556 ?
Mn1 O6 2.1671(16) 6_566 ?
Mn1 O6 2.1671(16) 4_646 ?
Mn2 O2 2.1204(18) 1_554 ?
Mn2 O3 2.0989(18) . ?
Mn2 O4 2.1756(19) . ?
Mn2 O6 2.2370(17) 4_645 ?
Mn2 O7 2.482(2) 4_645 ?
Mn2 N2 2.232(2) . ?
S1 C4 1.769(3) . ?
S1 C5 1.806(3) . ?
O1 C1 1.253(3) . ?
O2 C1 1.263(3) . ?
O3 C9 1.255(3) . ?
O4 C10 1.258(3) . ?
O5 C9 1.249(3) . ?
O6 C21 1.282(3) . ?
O7 C21 1.231(3) . ?
N1 C10 1.308(4) . ?
N1 C11 1.472(5) . ?
N1 C12 1.475(5) . ?
N2 C14 1.367(4) . ?
N2 C18 1.297(4) . ?
C1 C2 1.505(3) . ?
C2 C3 1.386(4) . ?
C2 C25 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 C23 1.388(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.514(3) . ?
C6 C7 1.388(3) . ?
C6 C22 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 C9 1.512(3) . ?
C8 C19 1.391(3) . ?
C10 C13 1.503(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(4) . ?
C16 C16 1.487(5) 2_655 ?
C16 C17 1.361(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 C21 1.501(3) . ?
C20 C22 1.391(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8501 . ?

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 O1 180.0 . 7_657 ?
O1 Mn1 O5 91.89(7) 7_657 7_656 ?
O1 Mn1 O5 88.11(7) 7_657 1_556 ?
O1 Mn1 O5 88.11(7) . 7_656 ?
O1 Mn1 O5 91.89(7) . 1_556 ?
O1 Mn1 O6 92.94(7) . 6_566 ?
O1 Mn1 O6 87.06(7) 7_657 6_566 ?
O1 Mn1 O6 87.06(7) . 4_646 ?
O1 Mn1 O6 92.94(7) 7_657 4_646 ?
O5 Mn1 O5 180.0 1_556 7_656 ?
O6 Mn1 O5 91.69(7) 6_566 7_656 ?
O6 Mn1 O5 91.69(7) 4_646 1_556 ?
O6 Mn1 O5 88.31(7) 4_646 7_656 ?
O6 Mn1 O5 88.31(7) 6_566 1_556 ?
O6 Mn1 O6 180.00(10) 6_566 4_646 ?
O2 Mn2 O4 94.63(8) 1_554 . ?
O2 Mn2 O6 108.14(7) 1_554 4_645 ?
O2 Mn2 O7 162.91(7) 1_554 4_645 ?
O2 Mn2 N2 115.34(8) 1_554 . ?
O3 Mn2 O2 89.39(8) . 1_554 ?
O3 Mn2 O4 173.52(7) . . ?
O3 Mn2 O6 97.25(7) . 4_645 ?
O3 Mn2 O7 93.14(8) . 4_645 ?
O3 Mn2 N2 86.24(8) . . ?
O4 Mn2 O6 86.34(7) . 4_645 ?
O4 Mn2 O7 84.51(8) . 4_645 ?
O4 Mn2 N2 87.45(8) . . ?
O6 Mn2 O7 54.78(6) 4_645 4_645 ?
N2 Mn2 O6 136.42(8) . 4_645 ?
N2 Mn2 O7 81.70(8) . 4_645 ?
C4 S1 C5 107.33(13) . . ?
C1 O1 Mn1 152.04(17) . . ?
C1 O2 Mn2 118.70(17) . 1_556 ?
C9 O3 Mn2 133.06(17) . . ?
C10 O4 Mn2 123.74(18) . . ?
C9 O5 Mn1 134.32(16) . 1_554 ?
Mn1 O6 Mn2 108.23(7) 4_656 4_655 ?
C21 O6 Mn1 137.53(16) . 4_656 ?
C21 O6 Mn2 95.90(14) . 4_655 ?
C21 O7 Mn2 85.87(16) . 4_655 ?
C10 N1 C11 119.8(3) . . ?
C10 N1 C12 124.1(3) . . ?
C11 N1 C12 116.0(3) . . ?
C14 N2 Mn2 114.74(18) . . ?
C18 N2 Mn2 129.1(2) . . ?
C18 N2 C14 116.1(2) . . ?
O1 C1 O2 124.5(2) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 118.3(2) . . ?
C3 C2 C1 118.8(2) . . ?
C25 C2 C1 121.6(2) . . ?
C25 C2 C3 119.6(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 S1 115.2(2) . . ?
C3 C4 C23 118.8(3) . . ?
C23 C4 S1 125.7(2) . . ?
S1 C5 H5A 110.8 . . ?
S1 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 S1 104.74(17) . . ?
C6 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
C7 C6 C5 119.8(2) . . ?
C22 C6 C5 120.6(2) . . ?
C22 C6 C7 119.3(2) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 C19 118.9(2) . . ?
C19 C8 C9 120.4(2) . . ?
O3 C9 C8 115.8(2) . . ?
O5 C9 O3 125.9(2) . . ?
O5 C9 C8 118.4(2) . . ?
O4 C10 N1 120.9(3) . . ?
O4 C10 C13 118.5(3) . . ?
N1 C10 C13 120.6(3) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14 118.4 . . ?
N2 C14 C15 123.2(3) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C16 119.3(3) . 2_655 ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C16 123.4(3) . 2_655 ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
N2 C18 C17 124.8(3) . . ?
N2 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C8 C19 H19 120.0 . . ?
C20 C19 C8 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 118.4(2) . . ?
C19 C20 C22 120.3(2) . . ?
C22 C20 C21 121.0(2) . . ?
O6 C21 C20 118.7(2) . . ?
O7 C21 O6 120.5(2) . . ?
O7 C21 C20 120.6(2) . . ?
C6 C22 C20 119.9(2) . . ?
C6 C22 H22 120.0 . . ?
C20 C22 H22 120.0 . . ?
C4 C23 H23 120.0 . . ?
C24 C23 C4 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C2 C25 C24 119.3(3) . . ?
C2 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
H8A O8 H8B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -26.8(5) . . . . ?
Mn1 O1 C1 C2 153.3(3) . . . . ?
Mn1 O5 C9 O3 -6.5(4) 1_554 . . . ?
Mn1 O5 C9 C8 171.64(16) 1_554 . . . ?
Mn1 O6 C21 O7 106.9(3) 4_656 . . . ?
Mn1 O6 C21 C20 -78.9(3) 4_656 . . . ?
Mn2 O2 C1 O1 9.5(3) 1_556 . . . ?
Mn2 O2 C1 C2 -170.55(18) 1_556 . . . ?
Mn2 O3 C9 O5 25.0(4) . . . . ?
Mn2 O3 C9 C8 -153.26(18) . . . . ?
Mn2 O4 C10 N1 122.3(3) . . . . ?
Mn2 O4 C10 C13 -59.0(4) . . . . ?
Mn2 O6 C21 O7 -18.5(3) 4_655 . . . ?
Mn2 O6 C21 C20 155.7(2) 4_655 . . . ?
Mn2 O7 C21 O6 16.5(3) 4_655 . . . ?
Mn2 O7 C21 C20 -157.5(2) 4_655 . . . ?
Mn2 N2 C14 C15 179.9(3) . . . . ?
Mn2 N2 C18 C17 178.8(3) . . . . ?
S1 C4 C23 C24 174.0(4) . . . . ?
S1 C5 C6 C7 83.7(3) . . . . ?
S1 C5 C6 C22 -90.1(3) . . . . ?
O1 C1 C2 C3 12.2(4) . . . . ?
O1 C1 C2 C25 -169.1(3) . . . . ?
O2 C1 C2 C3 -167.8(3) . . . . ?
O2 C1 C2 C25 10.9(4) . . . . ?
N2 C14 C15 C16 0.9(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C25 C24 178.8(4) . . . . ?
C2 C3 C4 S1 -174.7(2) . . . . ?
C2 C3 C4 C23 0.3(5) . . . . ?
C3 C2 C25 C24 -2.4(6) . . . . ?
C3 C4 C23 C24 -0.4(6) . . . . ?
C4 S1 C5 C6 -177.97(18) . . . . ?
C4 C23 C24 C25 -0.9(8) . . . . ?
C5 S1 C4 C3 -163.4(2) . . . . ?
C5 S1 C4 C23 22.0(4) . . . . ?
C5 C6 C7 C8 -173.2(2) . . . . ?
C5 C6 C22 C20 176.8(2) . . . . ?
C6 C7 C8 C9 171.7(2) . . . . ?
C6 C7 C8 C19 -4.0(4) . . . . ?
C7 C6 C22 C20 3.0(4) . . . . ?
C7 C8 C9 O3 11.5(3) . . . . ?
C7 C8 C9 O5 -166.9(2) . . . . ?
C7 C8 C19 C20 3.6(4) . . . . ?
C8 C19 C20 C21 174.4(2) . . . . ?
C8 C19 C20 C22 0.0(4) . . . . ?
C9 C8 C19 C20 -172.1(2) . . . . ?
C11 N1 C10 O4 -0.6(5) . . . . ?
C11 N1 C10 C13 -179.2(3) . . . . ?
C12 N1 C10 O4 -175.6(3) . . . . ?
C12 N1 C10 C13 5.8(5) . . . . ?
C14 N2 C18 C17 3.0(5) . . . . ?
C14 C15 C16 C16 -177.3(3) . . . 2_655 ?
C14 C15 C16 C17 2.5(5) . . . . ?
C15 C16 C17 C18 -3.2(5) . . . . ?
C16 C16 C17 C18 176.6(3) 2_655 . . . ?
C16 C17 C18 N2 0.4(6) . . . . ?
C18 N2 C14 C15 -3.6(5) . . . . ?
C19 C8 C9 O3 -172.9(2) . . . . ?
C19 C8 C9 O5 8.7(4) . . . . ?
C19 C20 C21 O6 -163.3(2) . . . . ?
C19 C20 C21 O7 10.8(4) . . . . ?
C19 C20 C22 C6 -3.4(4) . . . . ?
C21 C20 C22 C6 -177.6(2) . . . . ?
C22 C6 C7 C8 0.7(4) . . . . ?
C22 C20 C21 O6 11.0(4) . . . . ?
C22 C20 C21 O7 -174.9(3) . . . . ?
C23 C24 C25 C2 2.4(7) . . . . ?
C25 C2 C3 C4 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
