# 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. 
# 
#######################################################################

data_exp_11770
_database_code_depnum_ccdc_archive 'CCDC 2081167'
loop_
_audit_author_name
_audit_author_address
'Chuancong Zhou'
;Liaocheng University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H28 Mn3 N6 O12'
_chemical_formula_sum            'C52 H28 Mn3 N6 O12'
_chemical_formula_weight         1093.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6330(6)
_cell_length_b                   25.6233(11)
_cell_length_c                   10.1786(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.978(5)
_cell_angle_gamma                90
_cell_volume                     2457.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3242
_cell_measurement_theta_min      5.0230
_cell_measurement_theta_max      70.8530

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1106
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.769
_shelx_estimated_absorpt_T_min   0.345
_shelx_estimated_absorpt_T_max   0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8917
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.450
_diffrn_reflns_theta_max         67.242
_diffrn_reflns_theta_full        67.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4377
_reflns_number_gt                3351
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1113P)²+4.4671P] 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         4377
_refine_ls_number_parameters     331
_refine_ls_number_restraints     972
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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 1.000000 0.000000 0.500000 0.0263(3) Uani 1 2 d S U P . .
Mn2 Mn 0.97995(8) 0.12076(3) 0.64494(8) 0.0327(3) Uani 1 1 d . U . . .
N1 N 0.9925(7) 0.1968(3) 0.7496(8) 0.0802(18) Uani 1 1 d . U . . .
N2 N 0.9303(7) 0.1828(2) 0.4818(8) 0.0736(16) Uani 1 1 d . U . . .
N3 N 0.3418(9) -0.0650(3) 0.0009(6) 0.0790(19) Uani 1 1 d . U . . .
O1 O 0.8032(4) 0.04044(18) 0.4615(5) 0.0510(11) Uani 1 1 d . U . . .
O2 O 0.7631(4) 0.10043(17) 0.6049(5) 0.0513(10) Uani 1 1 d . U . . .
O3 O 0.0919(4) 0.07857(14) 0.5145(4) 0.0352(8) Uani 1 1 d . U . . .
O4 O 0.2443(5) 0.1335(2) 0.6287(5) 0.0633(14) Uani 1 1 d . U . . .
O5 O 0.0552(5) 0.07830(19) -0.1785(4) 0.0540(11) Uani 1 1 d . U . . .
O6 O 0.0264(5) 0.00227(19) -0.2854(4) 0.0542(11) Uani 1 1 d . U . . .
C1 C 0.3241(5) 0.07981(19) 0.4685(5) 0.0291(10) Uani 1 1 d . U . . .
C2 C 0.4675(5) 0.08531(19) 0.5217(5) 0.0299(10) Uani 1 1 d . U . . .
H2 H 0.497570 0.103937 0.600949 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5664(5) 0.06311(19) 0.4574(5) 0.0294(10) Uani 1 1 d . U . . .
C4 C 0.5210(5) 0.0367(2) 0.3369(5) 0.0320(11) Uani 1 1 d . U . . .
H4 H 0.587223 0.020977 0.294920 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3782(5) 0.0336(2) 0.2791(5) 0.0315(11) Uani 1 1 d . U . . .
C6 C 0.2797(5) 0.0544(2) 0.3466(5) 0.0312(11) Uani 1 1 d . U . . .
H6 H 0.183283 0.051347 0.309789 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2156(6) 0.0992(2) 0.5435(6) 0.0365(12) Uani 1 1 d . U . . .
C8 C 0.7226(5) 0.0679(2) 0.5132(6) 0.0368(12) Uani 1 1 d . U . . .
C9 C 0.3276(6) 0.0077(2) 0.1474(5) 0.0382(12) Uani 1 1 d . U . . .
C10 C 0.2247(6) 0.0304(2) 0.0477(5) 0.0371(12) Uani 1 1 d . U . . .
H10 H 0.186320 0.062579 0.062883 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1793(6) 0.0054(2) -0.0734(5) 0.0425(13) Uani 1 1 d . U . . .
C12 C 0.2389(9) -0.0427(3) -0.0904(7) 0.0649(18) Uani 1 1 d . U . . .
H12 H 0.205178 -0.060540 -0.170123 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3837(9) -0.0392(3) 0.1166(7) 0.0622(18) Uani 1 1 d . U . . .
H13 H 0.455876 -0.053934 0.180896 0.075 Uiso 1 1 calc R U . . .
C14 C 0.0774(6) 0.0307(3) -0.1874(5) 0.0421(13) Uani 1 1 d . U . . .
C15 C 0.8951(10) 0.1733(4) 0.3486(11) 0.092(2) Uani 1 1 d . U . . .
H15 H 0.892883 0.139022 0.318314 0.111 Uiso 1 1 calc R U . . .
C16 C 0.8618(14) 0.2136(5) 0.2551(15) 0.126(3) Uani 1 1 d . U . . .
H16 H 0.836131 0.206255 0.163783 0.152 Uiso 1 1 calc R U . . .
C17 C 0.8671(14) 0.2608(5) 0.2974(16) 0.124(3) Uani 1 1 d . U . . .
H17 H 0.843735 0.287153 0.233787 0.149 Uiso 1 1 calc R U . . .
C18 C 0.9039(13) 0.2749(4) 0.4265(16) 0.113(3) Uani 1 1 d . U . . .
C19 C 0.9065(16) 0.3241(5) 0.4749(18) 0.137(3) Uani 1 1 d . U . . .
H19 H 0.880579 0.351782 0.415702 0.165 Uiso 1 1 calc R U . . .
C20 C 0.9438(14) 0.3333(4) 0.6004(17) 0.123(3) Uani 1 1 d . U . . .
H20 H 0.955067 0.367931 0.628110 0.148 Uiso 1 1 calc R U . . .
C21 C 0.9701(15) 0.2925(5) 0.7037(17) 0.127(3) Uani 1 1 d . U . . .
C22 C 1.0098(16) 0.2945(6) 0.8417(18) 0.139(3) Uani 1 1 d . U . . .
H22 H 1.016203 0.328307 0.875431 0.167 Uiso 1 1 calc R U . . .
C23 C 1.0425(16) 0.2563(6) 0.9420(17) 0.139(4) Uani 1 1 d . U . . .
H23 H 1.069998 0.263550 1.033190 0.167 Uiso 1 1 calc R U . . .
C24 C 1.0276(12) 0.2020(5) 0.8836(13) 0.111(3) Uani 1 1 d . U . . .
H24 H 1.042448 0.172802 0.939103 0.133 Uiso 1 1 calc R U . . .
C25 C 0.9662(10) 0.2391(3) 0.6638(14) 0.095(2) Uani 1 1 d . U . . .
C26 C 0.9341(10) 0.2316(3) 0.5241(13) 0.091(2) Uani 1 1 d . 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
Mn1 O1 2.124(4) . ?
Mn1 O1 2.124(4) 3_756 ?
Mn1 O6 2.147(4) 3_655 ?
Mn1 O6 2.147(4) 1_656 ?
Mn1 O3 2.192(3) 1_655 ?
Mn1 O3 2.192(3) 3_656 ?
Mn2 O5 2.097(4) 1_656 ?
Mn2 O2 2.109(4) . ?
Mn2 O3 2.165(4) 1_655 ?
Mn2 N1 2.212(6) . ?
Mn2 N2 2.276(7) . ?
N1 C24 1.342(13) . ?
N1 C25 1.382(13) . ?
N2 C26 1.321(11) . ?
N2 C15 1.349(12) . ?
N3 C13 1.338(9) . ?
N3 C12 1.339(9) . ?
O1 C8 1.243(7) . ?
O2 C8 1.251(7) . ?
O3 C7 1.282(6) . ?
O4 C7 1.224(7) . ?
O5 C14 1.246(8) . ?
O6 C14 1.250(7) . ?
C1 C2 1.382(7) . ?
C1 C6 1.387(7) . ?
C1 C7 1.502(7) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 C8 1.499(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C9 1.485(7) . ?
C6 H6 0.9300 . ?
C9 C13 1.380(9) . ?
C9 C10 1.391(8) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(9) . ?
C11 C14 1.501(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.394(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.283(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.337(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(17) . ?
C18 C26 1.478(15) . ?
C19 C20 1.275(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.467(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(2) . ?
C21 C25 1.426(14) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.508(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.404(15) . ?

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 . 3_756 ?
O1 Mn1 O6 84.98(18) . 3_655 ?
O1 Mn1 O6 95.02(18) 3_756 3_655 ?
O1 Mn1 O6 95.02(18) . 1_656 ?
O1 Mn1 O6 84.98(18) 3_756 1_656 ?
O6 Mn1 O6 180.0 3_655 1_656 ?
O1 Mn1 O3 84.07(15) . 1_655 ?
O1 Mn1 O3 95.93(15) 3_756 1_655 ?
O6 Mn1 O3 93.12(16) 3_655 1_655 ?
O6 Mn1 O3 86.88(16) 1_656 1_655 ?
O1 Mn1 O3 95.93(15) . 3_656 ?
O1 Mn1 O3 84.07(15) 3_756 3_656 ?
O6 Mn1 O3 86.88(16) 3_655 3_656 ?
O6 Mn1 O3 93.12(16) 1_656 3_656 ?
O3 Mn1 O3 180.00(7) 1_655 3_656 ?
O5 Mn2 O2 100.94(19) 1_656 . ?
O5 Mn2 O3 97.98(17) 1_656 1_655 ?
O2 Mn2 O3 110.95(16) . 1_655 ?
O5 Mn2 N1 94.0(3) 1_656 . ?
O2 Mn2 N1 105.3(2) . . ?
O3 Mn2 N1 138.6(2) 1_655 . ?
O5 Mn2 N2 166.0(2) 1_656 . ?
O2 Mn2 N2 89.0(2) . . ?
O3 Mn2 N2 87.5(2) 1_655 . ?
N1 Mn2 N2 73.7(3) . . ?
C24 N1 C25 122.7(9) . . ?
C24 N1 Mn2 123.6(7) . . ?
C25 N1 Mn2 113.7(6) . . ?
C26 N2 C15 118.8(9) . . ?
C26 N2 Mn2 115.8(7) . . ?
C15 N2 Mn2 125.4(6) . . ?
C13 N3 C12 116.3(6) . . ?
C8 O1 Mn1 144.1(4) . . ?
C8 O2 Mn2 116.8(4) . . ?
C7 O3 Mn2 102.1(3) . 1_455 ?
C7 O3 Mn1 137.6(3) . 1_455 ?
Mn2 O3 Mn1 104.75(15) 1_455 1_455 ?
C14 O5 Mn2 118.7(4) . 1_454 ?
C14 O6 Mn1 140.5(4) . 1_454 ?
C2 C1 C6 119.8(5) . . ?
C2 C1 C7 120.7(4) . . ?
C6 C1 C7 119.5(4) . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 C8 121.4(5) . . ?
C4 C3 C8 118.8(5) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 C9 121.4(5) . . ?
C6 C5 C9 119.2(5) . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O4 C7 O3 121.4(5) . . ?
O4 C7 C1 121.3(5) . . ?
O3 C7 C1 117.3(4) . . ?
O1 C8 O2 124.6(5) . . ?
O1 C8 C3 117.3(5) . . ?
O2 C8 C3 118.0(5) . . ?
C13 C9 C10 116.9(5) . . ?
C13 C9 C5 121.6(5) . . ?
C10 C9 C5 121.5(5) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 117.5(6) . . ?
C10 C11 C14 121.8(5) . . ?
C12 C11 C14 120.5(5) . . ?
N3 C12 C11 124.1(6) . . ?
N3 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N3 C13 C9 124.7(6) . . ?
N3 C13 H13 117.6 . . ?
C9 C13 H13 117.6 . . ?
O5 C14 O6 125.7(6) . . ?
O5 C14 C11 117.4(5) . . ?
O6 C14 C11 116.8(6) . . ?
N2 C15 C16 121.8(11) . . ?
N2 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 118.8(15) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 124.7(13) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 126.3(14) . . ?
C17 C18 C26 115.6(11) . . ?
C19 C18 C26 118.0(15) . . ?
C20 C19 C18 121.2(15) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 123.9(12) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C22 C21 C25 108.1(14) . . ?
C22 C21 C20 132.4(13) . . ?
C25 C21 C20 119.3(14) . . ?
C21 C22 C23 133.6(14) . . ?
C21 C22 H22 113.2 . . ?
C23 C22 H22 113.2 . . ?
C22 C23 C24 111.6(13) . . ?
C22 C23 H23 124.2 . . ?
C24 C23 H23 124.2 . . ?
N1 C24 C23 118.3(13) . . ?
N1 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
N1 C25 C26 120.4(8) . . ?
N1 C25 C21 125.6(12) . . ?
C26 C25 C21 114.0(12) . . ?
N2 C26 C25 116.4(9) . . ?
N2 C26 C18 120.3(12) . . ?
C25 C26 C18 123.3(10) . . ?

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
C6 C1 C2 C3 -3.5(7) . . . . ?
C7 C1 C2 C3 174.2(5) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C8 -179.4(5) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C8 C3 C4 C5 -176.9(5) . . . . ?
C3 C4 C5 C6 -3.9(8) . . . . ?
C3 C4 C5 C9 177.1(5) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
C7 C1 C6 C5 -176.4(5) . . . . ?
C4 C5 C6 C1 2.4(8) . . . . ?
C9 C5 C6 C1 -178.6(5) . . . . ?
Mn2 O3 C7 O4 1.0(7) 1_455 . . . ?
Mn1 O3 C7 O4 -127.4(6) 1_455 . . . ?
Mn2 O3 C7 C1 -178.9(4) 1_455 . . . ?
Mn1 O3 C7 C1 52.7(7) 1_455 . . . ?
C2 C1 C7 O4 22.9(8) . . . . ?
C6 C1 C7 O4 -159.4(6) . . . . ?
C2 C1 C7 O3 -157.1(5) . . . . ?
C6 C1 C7 O3 20.6(7) . . . . ?
Mn1 O1 C8 O2 33.9(10) . . . . ?
Mn1 O1 C8 C3 -148.7(5) . . . . ?
Mn2 O2 C8 O1 13.3(7) . . . . ?
Mn2 O2 C8 C3 -164.1(4) . . . . ?
C2 C3 C8 O1 169.2(5) . . . . ?
C4 C3 C8 O1 -12.2(7) . . . . ?
C2 C3 C8 O2 -13.3(7) . . . . ?
C4 C3 C8 O2 165.4(5) . . . . ?
C4 C5 C9 C13 43.4(9) . . . . ?
C6 C5 C9 C13 -135.6(7) . . . . ?
C4 C5 C9 C10 -134.6(6) . . . . ?
C6 C5 C9 C10 46.4(8) . . . . ?
C13 C9 C10 C11 2.2(9) . . . . ?
C5 C9 C10 C11 -179.8(5) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C9 C10 C11 C14 -174.8(5) . . . . ?
C13 N3 C12 C11 2.6(14) . . . . ?
C10 C11 C12 N3 -3.2(12) . . . . ?
C14 C11 C12 N3 172.3(8) . . . . ?
C12 N3 C13 C9 0.7(13) . . . . ?
C10 C9 C13 N3 -3.0(12) . . . . ?
C5 C9 C13 N3 179.0(7) . . . . ?
Mn2 O5 C14 O6 -19.8(9) 1_454 . . . ?
Mn2 O5 C14 C11 157.4(4) 1_454 . . . ?
Mn1 O6 C14 O5 49.5(10) 1_454 . . . ?
Mn1 O6 C14 C11 -127.6(6) 1_454 . . . ?
C10 C11 C14 O5 13.0(9) . . . . ?
C12 C11 C14 O5 -162.4(7) . . . . ?
C10 C11 C14 O6 -169.6(6) . . . . ?
C12 C11 C14 O6 15.0(9) . . . . ?
C26 N2 C15 C16 -0.4(15) . . . . ?
Mn2 N2 C15 C16 177.9(8) . . . . ?
N2 C15 C16 C17 1.1(19) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -177.8(14) . . . . ?
C16 C17 C18 C26 -3(2) . . . . ?
C17 C18 C19 C20 -179.8(15) . . . . ?
C26 C18 C19 C20 5(2) . . . . ?
C18 C19 C20 C21 -8(3) . . . . ?
C19 C20 C21 C22 -179.7(16) . . . . ?
C19 C20 C21 C25 6(2) . . . . ?
C25 C21 C22 C23 -1(2) . . . . ?
C20 C21 C22 C23 -176.1(15) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C25 N1 C24 C23 -1.6(15) . . . . ?
Mn2 N1 C24 C23 175.7(8) . . . . ?
C22 C23 C24 N1 2.6(17) . . . . ?
C24 N1 C25 C26 178.0(9) . . . . ?
Mn2 N1 C25 C26 0.4(11) . . . . ?
C24 N1 C25 C21 -1.1(16) . . . . ?
Mn2 N1 C25 C21 -178.7(9) . . . . ?
C22 C21 C25 N1 2.3(17) . . . . ?
C20 C21 C25 N1 178.2(10) . . . . ?
C22 C21 C25 C26 -176.9(11) . . . . ?
C20 C21 C25 C26 -1.0(16) . . . . ?
C15 N2 C26 C25 177.7(8) . . . . ?
Mn2 N2 C26 C25 -0.8(11) . . . . ?
C15 N2 C26 C18 -1.6(13) . . . . ?
Mn2 N2 C26 C18 179.9(7) . . . . ?
N1 C25 C26 N2 0.3(14) . . . . ?
C21 C25 C26 N2 179.5(9) . . . . ?
N1 C25 C26 C18 179.6(9) . . . . ?
C21 C25 C26 C18 -1.2(15) . . . . ?
C17 C18 C26 N2 3.1(16) . . . . ?
C19 C18 C26 N2 178.7(11) . . . . ?
C17 C18 C26 C25 -176.2(11) . . . . ?
C19 C18 C26 C25 -0.5(17) . . . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_exp_10877
_database_code_depnum_ccdc_archive 'CCDC 2081170'
loop_
_audit_author_name
_audit_author_address
'Chuancong Zhou'
;Liaocheng University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 N2 Ni3 O28'
_chemical_formula_sum            'C28 H44 N2 Ni3 O28'
_chemical_formula_weight         1032.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_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'

_cell_length_a                   7.0276(11)
_cell_length_b                   11.7785(14)
_cell_length_c                   13.2567(17)
_cell_angle_alpha                114.548(12)
_cell_angle_beta                 94.882(12)
_cell_angle_gamma                103.487(12)
_cell_volume                     949.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1399
_cell_measurement_theta_min      4.2620
_cell_measurement_theta_max      70.6340

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.704
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5797
_diffrn_reflns_av_unetI/netI     0.1495
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.746
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_full        67.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3381
_reflns_number_gt                2160
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1223P)²] 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         3381
_refine_ls_number_parameters     290
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2207
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.004

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
Ni1 Ni 0.500000 1.000000 0.500000 0.0123(4) Uani 1 2 d S . P . .
Ni2 Ni 0.500000 0.500000 0.000000 0.0146(5) Uani 1 2 d S . P . .
Ni3 Ni 0.000000 1.000000 1.000000 0.0318(6) Uani 1 2 d S . P . .
N1 N 0.4230(9) 0.8054(5) 0.4644(4) 0.0104(12) Uani 1 1 d . . . . .
O1 O 0.3815(9) 0.3778(5) 0.1860(4) 0.0227(12) Uani 1 1 d . . . . .
O2 O 0.4638(9) 0.5563(5) 0.1581(4) 0.0224(12) Uani 1 1 d . . . . .
O3 O 0.0757(8) 0.1984(5) 0.5436(4) 0.0217(12) Uani 1 1 d . . . . .
O4 O 0.0143(9) 0.2531(5) 0.7170(4) 0.0230(13) Uani 1 1 d . . . . .
O5 O 0.0859(9) 0.7223(5) 0.9710(4) 0.0227(13) Uani 1 1 d . . . . .
O6 O 0.0667(10) 0.8470(5) 0.8834(5) 0.0305(14) Uani 1 1 d . U . . .
O7 O 0.2485(8) 1.0180(5) 0.5715(4) 0.0197(12) Uani 1 1 d . . . . .
H7A H 0.176807 0.935170 0.566589 0.030 Uiso 1 1 d R U . . .
H7C H 0.163467 1.044938 0.531039 0.030 Uiso 1 1 d R U . . .
O8 O 0.3217(8) 0.9510(5) 0.3422(4) 0.0224(12) Uani 1 1 d . . . . .
H8A H 0.261004 0.858095 0.302710 0.034 Uiso 1 1 d R U . . .
H8C H 0.404195 0.978615 0.297610 0.034 Uiso 1 1 d R U . . .
O9 O 0.4573(9) 0.6733(5) 0.0055(4) 0.0233(12) Uani 1 1 d . . . . .
H9B H 0.327337 0.677459 0.020714 0.035 Uiso 1 1 d R U . . .
H9C H 0.557787 0.747056 0.064674 0.035 Uiso 1 1 d R U . . .
O10 O 0.1967(8) 0.4078(6) -0.0560(5) 0.0284(14) Uani 1 1 d . . . . .
H10B H 0.165145 0.367177 -0.137325 0.043 Uiso 1 1 d R U . . .
H10C H 0.159547 0.342456 -0.030035 0.043 Uiso 1 1 d R U . . .
O11 O 0.3024(12) 1.1013(6) 1.0796(6) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.384752 1.049873 1.040836 0.078 Uiso 1 1 d R U . . .
H11C H 0.321711 1.116019 1.157076 0.078 Uiso 1 1 d R U . . .
O12 O 0.0318(13) 1.0794(6) 0.8882(5) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.065523 1.020463 0.821536 0.079 Uiso 1 1 d R U . . .
H12B H -0.092287 1.093024 0.867661 0.079 Uiso 1 1 d R U . . .
O13 O 0.1839(12) 0.1537(7) 0.3344(6) 0.053(2) Uani 1 1 d . . . . .
H13C H 0.137053 0.157664 0.392456 0.064 Uiso 1 1 d R U . . .
H13A H 0.304595 0.152614 0.343065 0.064 Uiso 1 1 d R U . . .
O14 O 0.521(2) 0.9781(14) 0.1567(13) 0.046(4) Uani 0.5 1 d . . P A 1
H14C H 0.469792 0.969413 0.209800 0.056 Uiso 0.5 1 d R U P A 1
H14A H 0.513972 0.903564 0.104350 0.056 Uiso 0.5 1 d R U P A 1
O14' O 0.615(4) 0.940(3) 0.178(3) 0.142(11) Uani 0.5 1 d . U P B 2
H14G H 0.579393 0.861126 0.127163 0.171 Uiso 0.5 1 d R U P B 2
H14H H 0.542735 0.945878 0.227143 0.171 Uiso 0.5 1 d R U P B 2
C1 C 0.4142(10) 0.4981(7) 0.2169(6) 0.0115(14) Uani 1 1 d . U . . .
C2 C 0.3915(10) 0.5856(6) 0.3332(6) 0.0099(13) Uani 1 1 d . . . . .
C3 C 0.4374(10) 0.7188(7) 0.3636(6) 0.0155(15) Uani 1 1 d . . . . .
H3 H 0.479518 0.748215 0.311726 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3659(11) 0.7621(7) 0.5386(6) 0.0144(15) Uani 1 1 d . . . . .
H4 H 0.363055 0.823242 0.610360 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3099(10) 0.6295(7) 0.5149(6) 0.0098(13) Uani 1 1 d . . . . .
C6 C 0.3306(10) 0.5425(6) 0.4110(6) 0.0102(13) Uani 1 1 d . . . . .
H6 H 0.303523 0.454365 0.393066 0.012 Uiso 1 1 calc R U . . .
C7 C 0.2349(10) 0.5919(7) 0.6026(6) 0.0104(14) Uani 1 1 d . . . . .
C8 C 0.1987(10) 0.6809(7) 0.7004(6) 0.0127(14) Uani 1 1 d . U . . .
H8 H 0.224129 0.767374 0.713085 0.015 Uiso 1 1 calc R U . . .
C9 C 0.1255(10) 0.6457(6) 0.7807(6) 0.0115(14) Uani 1 1 d . U . . .
C10 C 0.0885(10) 0.5167(7) 0.7621(6) 0.0111(14) Uani 1 1 d . . . . .
H10A H 0.042584 0.492377 0.816065 0.013 Uiso 1 1 calc R U . . .
C11 C 0.1194(10) 0.4237(7) 0.6633(6) 0.0113(14) Uani 1 1 d . . . . .
C12 C 0.1916(10) 0.4605(6) 0.5839(5) 0.0098(13) Uani 1 1 d . . . . .
H12 H 0.211716 0.398168 0.517646 0.012 Uiso 1 1 calc R U . . .
C13 C 0.0911(11) 0.7451(7) 0.8865(6) 0.0174(16) Uani 1 1 d . U . . .
C14 C 0.0644(10) 0.2818(6) 0.6398(6) 0.0115(14) Uani 1 1 d . 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
Ni1 N1 2.061(5) . ?
Ni1 N1 2.061(5) 2_676 ?
Ni1 O7 2.088(5) 2_676 ?
Ni1 O7 2.088(5) . ?
Ni1 O8 2.120(5) . ?
Ni1 O8 2.120(5) 2_676 ?
Ni2 O2 1.978(5) 2_665 ?
Ni2 O2 1.978(5) . ?
Ni2 O10 2.062(6) . ?
Ni2 O10 2.062(6) 2_665 ?
Ni2 O9 2.104(5) 2_665 ?
Ni2 O9 2.104(5) . ?
Ni3 O6 2.015(5) . ?
Ni3 O6 2.015(5) 2_577 ?
Ni3 O12 2.057(6) 2_577 ?
Ni3 O12 2.057(6) . ?
Ni3 O11 2.108(8) 2_577 ?
Ni3 O11 2.108(8) . ?
N1 C4 1.333(8) . ?
N1 C3 1.333(9) . ?
O1 C1 1.256(8) . ?
O2 C1 1.255(8) . ?
O3 C14 1.269(8) . ?
O4 C14 1.257(8) . ?
O5 C13 1.257(9) . ?
O6 C13 1.269(9) . ?
C1 C2 1.505(9) . ?
C2 C6 1.383(9) . ?
C2 C3 1.394(10) . ?
C4 C5 1.405(9) . ?
C5 C6 1.379(9) . ?
C5 C7 1.500(9) . ?
C7 C8 1.377(9) . ?
C7 C12 1.413(9) . ?
C8 C9 1.390(9) . ?
C9 C10 1.390(9) . ?
C9 C13 1.490(10) . ?
C10 C11 1.389(10) . ?
C11 C12 1.386(9) . ?
C11 C14 1.511(9) . ?

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
N1 Ni1 N1 180.00(10) . 2_676 ?
N1 Ni1 O7 90.3(2) . 2_676 ?
N1 Ni1 O7 89.7(2) 2_676 2_676 ?
N1 Ni1 O7 89.7(2) . . ?
N1 Ni1 O7 90.3(2) 2_676 . ?
O7 Ni1 O7 180.0 2_676 . ?
N1 Ni1 O8 90.1(2) . . ?
N1 Ni1 O8 89.9(2) 2_676 . ?
O7 Ni1 O8 91.7(2) 2_676 . ?
O7 Ni1 O8 88.3(2) . . ?
N1 Ni1 O8 89.9(2) . 2_676 ?
N1 Ni1 O8 90.1(2) 2_676 2_676 ?
O7 Ni1 O8 88.3(2) 2_676 2_676 ?
O7 Ni1 O8 91.7(2) . 2_676 ?
O8 Ni1 O8 180.00(18) . 2_676 ?
O2 Ni2 O2 180.0 2_665 . ?
O2 Ni2 O10 90.6(2) 2_665 . ?
O2 Ni2 O10 89.4(2) . . ?
O2 Ni2 O10 89.4(2) 2_665 2_665 ?
O2 Ni2 O10 90.6(2) . 2_665 ?
O10 Ni2 O10 180.0 . 2_665 ?
O2 Ni2 O9 89.9(2) 2_665 2_665 ?
O2 Ni2 O9 90.1(2) . 2_665 ?
O10 Ni2 O9 89.5(2) . 2_665 ?
O10 Ni2 O9 90.5(2) 2_665 2_665 ?
O2 Ni2 O9 90.1(2) 2_665 . ?
O2 Ni2 O9 89.9(2) . . ?
O10 Ni2 O9 90.5(2) . . ?
O10 Ni2 O9 89.5(2) 2_665 . ?
O9 Ni2 O9 180.0(3) 2_665 . ?
O6 Ni3 O6 180.0 . 2_577 ?
O6 Ni3 O12 93.9(2) . 2_577 ?
O6 Ni3 O12 86.1(2) 2_577 2_577 ?
O6 Ni3 O12 86.1(2) . . ?
O6 Ni3 O12 93.9(2) 2_577 . ?
O12 Ni3 O12 180.0 2_577 . ?
O6 Ni3 O11 86.9(3) . 2_577 ?
O6 Ni3 O11 93.1(3) 2_577 2_577 ?
O12 Ni3 O11 89.0(3) 2_577 2_577 ?
O12 Ni3 O11 91.0(3) . 2_577 ?
O6 Ni3 O11 93.1(3) . . ?
O6 Ni3 O11 86.9(3) 2_577 . ?
O12 Ni3 O11 91.0(3) 2_577 . ?
O12 Ni3 O11 89.0(3) . . ?
O11 Ni3 O11 180.0(3) 2_577 . ?
C4 N1 C3 118.2(6) . . ?
C4 N1 Ni1 123.3(4) . . ?
C3 N1 Ni1 118.4(5) . . ?
C1 O2 Ni2 134.6(5) . . ?
C13 O6 Ni3 130.6(5) . . ?
O1 C1 O2 125.9(6) . . ?
O1 C1 C2 119.9(6) . . ?
O2 C1 C2 114.1(6) . . ?
C6 C2 C3 118.7(6) . . ?
C6 C2 C1 124.3(6) . . ?
C3 C2 C1 117.0(6) . . ?
N1 C3 C2 122.2(6) . . ?
N1 C4 C5 123.9(6) . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 C7 124.4(6) . . ?
C4 C5 C7 119.0(6) . . ?
C5 C6 C2 120.3(6) . . ?
C8 C7 C12 118.0(6) . . ?
C8 C7 C5 122.0(6) . . ?
C12 C7 C5 119.9(6) . . ?
C7 C8 C9 122.1(6) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 C13 120.3(6) . . ?
C8 C9 C13 120.7(6) . . ?
C9 C10 C11 120.5(6) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C14 120.2(6) . . ?
C10 C11 C14 120.1(6) . . ?
C11 C12 C7 120.7(6) . . ?
O5 C13 O6 124.8(7) . . ?
O5 C13 C9 118.7(6) . . ?
O6 C13 C9 116.5(6) . . ?
O4 C14 O3 123.5(6) . . ?
O4 C14 C11 118.5(6) . . ?
O3 C14 C11 118.0(6) . . ?

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
O7 H7A O3 0.96 2.03 2.735(7) 129.1 2_566 yes
O7 H7C O3 0.96 1.99 2.812(7) 142.3 1_565 yes
O8 H8A O4 0.96 1.99 2.727(7) 131.6 2_566 yes
O8 H8C O14^a 0.96 2.10 3.024(17) 160.5 . yes
O8 H8C O14'^b 0.96 2.24 3.11(3) 149.4 . yes
O9 H9B O5 0.96 2.03 2.842(8) 141.5 1_554 yes
O9 H9C O14^a 0.96 2.57 3.198(15) 123.6 . yes
O9 H9C O14'^b 0.96 2.05 2.88(3) 143.3 . yes
O10 H10B O4 0.96 1.87 2.778(7) 157.2 1_554 yes
O10 H10C O5 0.96 2.07 2.821(8) 133.9 2_566 yes
O11 H11A O14^a 0.96 2.66 3.315(17) 125.8 2_676 yes
O11 H11C O13 0.96 2.53 3.388(10) 149.3 1_566 yes
O12 H12A O13 0.96 2.40 3.019(10) 122.2 2_566 yes
O12 H12A O14'^b 0.96 2.18 2.73(3) 114.9 2_676 yes
O13 H13C O3 0.85 1.97 2.807(9) 168.4 . yes
O13 H13A O8 0.85 2.40 2.813(9) 110.5 1_545 yes
O14^a H14C^a O8 0.85 2.18 3.024(17) 176.2 . yes
O14^a H14A^a O9 0.85 2.38 3.198(15) 160.3 . yes
O14'^b H14G^b O9 0.85 2.04 2.88(3) 172.6 . yes
O14'^b H14H^b O8 0.85 2.26 3.11(3) 173.8 . yes

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_exp_10889
_database_code_depnum_ccdc_archive 'CCDC 2081169'
loop_
_audit_author_name
_audit_author_address
'Chuancong Zhou'
;Liaocheng University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H28 Mn3 N6 O12'
_chemical_formula_sum            'C48 H28 Mn3 N6 O12'
_chemical_formula_weight         1045.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.6405(9)
_cell_length_b                   10.1868(8)
_cell_length_c                   12.8047(12)
_cell_angle_alpha                76.922(7)
_cell_angle_beta                 70.960(9)
_cell_angle_gamma                78.692(7)
_cell_volume                     1147.62(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      4.5070
_cell_measurement_theta_max      70.2390

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             529
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.217
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7112
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_full        67.247
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4053
_reflns_number_gt                3254
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0615P)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         4053
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.880
_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 1.000000 0.000000 0.500000 0.02306(16) Uani 1 2 d S . P . .
Mn2 Mn 0.87581(5) -0.20054(4) 0.75802(4) 0.02792(14) Uani 1 1 d . . . . .
N1 N 0.8097(3) -0.3286(3) 0.9264(2) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.7797(3) -0.0591(3) 0.8837(2) 0.0480(7) Uani 1 1 d . . . . .
N3 N 0.3926(4) 0.5329(3) 0.3642(3) 0.0678(11) Uani 1 1 d . . . . .
O1 O 0.7689(2) 0.0248(2) 0.5836(2) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.6790(2) -0.1501(2) 0.71108(19) 0.0418(6) Uani 1 1 d . . . . .
O3 O 0.0252(2) -0.0514(2) 0.66737(16) 0.0312(5) Uani 1 1 d . . . . .
O4 O 0.1360(3) -0.1942(2) 0.7800(2) 0.0592(8) Uani 1 1 d . . . . .
O5 O -0.0158(3) 0.6392(2) 0.6713(2) 0.0445(6) Uani 1 1 d . . . . .
O6 O 0.0175(3) 0.7823(2) 0.5079(2) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.2576(3) -0.0051(3) 0.6688(2) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.3970(3) -0.0610(3) 0.6779(2) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.412864 -0.150426 0.713516 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5135(3) 0.0168(3) 0.6337(2) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.4881(3) 0.1505(3) 0.5806(2) 0.0294(6) Uani 1 1 d . . . . .
H4 H 0.566710 0.201231 0.548399 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3481(3) 0.2095(3) 0.5749(2) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.2331(3) 0.1298(3) 0.6188(2) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.138710 0.167528 0.614541 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1353(3) -0.0908(3) 0.7083(3) 0.0326(7) Uani 1 1 d . . . . .
C8 C 0.6654(3) -0.0410(3) 0.6426(2) 0.0301(6) Uani 1 1 d . . . . .
C9 C 0.3192(3) 0.3532(3) 0.5203(3) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.1964(3) 0.4389(3) 0.5690(3) 0.0304(7) Uani 1 1 d . . . . .
H10 H 0.131236 0.407995 0.638100 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1709(3) 0.5712(3) 0.5143(3) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.2712(5) 0.6123(3) 0.4125(3) 0.0540(10) Uani 1 1 d . . . . .
H12 H 0.253484 0.700609 0.375209 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4129(4) 0.4062(3) 0.4189(3) 0.0553(11) Uani 1 1 d . . . . .
H13 H 0.496443 0.349387 0.386356 0.066 Uiso 1 1 calc R U . . .
C14 C 0.0467(4) 0.6718(3) 0.5683(3) 0.0355(7) Uani 1 1 d . . . . .
C15 C 0.7591(5) 0.0765(4) 0.8548(4) 0.0669(12) Uani 1 1 d . . . . .
H15 H 0.797767 0.115517 0.780080 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6821(7) 0.1609(5) 0.9320(5) 0.0966(19) Uani 1 1 d . . . . .
H16 H 0.669185 0.254826 0.909795 0.116 Uiso 1 1 calc R U . . .
C17 C 0.6260(8) 0.1027(7) 1.0412(5) 0.117(2) Uani 1 1 d . . . . .
H17 H 0.573118 0.156648 1.094797 0.140 Uiso 1 1 calc R U . . .
C18 C 0.6480(8) -0.0361(6) 1.0716(4) 0.103(2) Uani 1 1 d . . . . .
H18 H 0.610749 -0.076748 1.146043 0.124 Uiso 1 1 calc R U . . .
C19 C 0.7258(5) -0.1153(4) 0.9910(3) 0.0594(11) Uani 1 1 d . . . . .
C20 C 0.7519(5) -0.2665(4) 1.0155(3) 0.0575(11) Uani 1 1 d . . . . .
C21 C 0.7180(6) -0.3426(6) 1.1241(4) 0.0942(18) Uani 1 1 d . . . . .
H21 H 0.676271 -0.299582 1.186168 0.113 Uiso 1 1 calc R U . . .
C22 C 0.7475(7) -0.4817(6) 1.1376(5) 0.102(2) Uani 1 1 d . . . . .
H22 H 0.728062 -0.533233 1.209472 0.122 Uiso 1 1 calc R U . . .
C23 C 0.8047(6) -0.5450(5) 1.0471(4) 0.0846(16) Uani 1 1 d . . . . .
H23 H 0.823340 -0.639338 1.055559 0.101 Uiso 1 1 calc R U . . .
C24 C 0.8339(5) -0.4646(4) 0.9428(4) 0.0618(11) Uani 1 1 d . . . . .
H24 H 0.872607 -0.506880 0.880162 0.074 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
Mn1 O1 2.125(2) . ?
Mn1 O1 2.125(2) 2_756 ?
Mn1 O3 2.1698(19) 2_656 ?
Mn1 O3 2.1698(19) 1_655 ?
Mn1 O6 2.173(2) 2_666 ?
Mn1 O6 2.173(2) 1_645 ?
Mn2 O5 2.094(2) 1_645 ?
Mn2 O2 2.109(2) . ?
Mn2 O3 2.1674(19) 1_655 ?
Mn2 N1 2.216(3) . ?
Mn2 N2 2.253(3) . ?
N1 C20 1.336(5) . ?
N1 C24 1.339(5) . ?
N2 C19 1.334(4) . ?
N2 C15 1.339(5) . ?
N3 C13 1.333(4) . ?
N3 C12 1.338(4) . ?
O1 C8 1.248(4) . ?
O2 C8 1.264(3) . ?
O3 C7 1.290(3) . ?
O4 C7 1.231(3) . ?
O5 C14 1.255(4) . ?
O6 C14 1.252(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.388(4) . ?
C1 C7 1.491(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 C9 1.488(4) . ?
C6 H6 0.9300 . ?
C9 C10 1.383(4) . ?
C9 C13 1.379(5) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 C14 1.504(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.489(6) . ?
C20 C21 1.399(5) . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.358(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 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 Mn1 O1 180.0 . 2_756 ?
O1 Mn1 O3 94.79(8) . 2_656 ?
O1 Mn1 O3 85.21(8) 2_756 2_656 ?
O1 Mn1 O3 85.21(8) . 1_655 ?
O1 Mn1 O3 94.79(8) 2_756 1_655 ?
O3 Mn1 O3 180.0 2_656 1_655 ?
O1 Mn1 O6 85.06(9) . 2_666 ?
O1 Mn1 O6 94.94(9) 2_756 2_666 ?
O3 Mn1 O6 85.92(8) 2_656 2_666 ?
O3 Mn1 O6 94.08(8) 1_655 2_666 ?
O1 Mn1 O6 94.94(9) . 1_645 ?
O1 Mn1 O6 85.06(9) 2_756 1_645 ?
O3 Mn1 O6 94.08(8) 2_656 1_645 ?
O3 Mn1 O6 85.92(8) 1_655 1_645 ?
O6 Mn1 O6 180.00(14) 2_666 1_645 ?
O5 Mn2 O2 101.31(10) 1_645 . ?
O5 Mn2 O3 98.95(9) 1_645 1_655 ?
O2 Mn2 O3 110.21(8) . 1_655 ?
O5 Mn2 N1 96.15(10) 1_645 . ?
O2 Mn2 N1 103.82(10) . . ?
O3 Mn2 N1 138.94(10) 1_655 . ?
O5 Mn2 N2 166.52(10) 1_645 . ?
O2 Mn2 N2 89.04(11) . . ?
O3 Mn2 N2 85.32(10) 1_655 . ?
N1 Mn2 N2 72.78(11) . . ?
C20 N1 C24 118.9(3) . . ?
C20 N1 Mn2 118.1(2) . . ?
C24 N1 Mn2 122.8(3) . . ?
C19 N2 C15 118.9(4) . . ?
C19 N2 Mn2 117.2(3) . . ?
C15 N2 Mn2 123.4(3) . . ?
C13 N3 C12 116.4(3) . . ?
C8 O1 Mn1 142.0(2) . . ?
C8 O2 Mn2 117.63(19) . . ?
C7 O3 Mn1 135.33(19) . 1_455 ?
C7 O3 Mn2 103.32(17) . 1_455 ?
Mn1 O3 Mn2 105.04(8) 1_455 1_455 ?
C14 O5 Mn2 116.28(19) . 1_465 ?
C14 O6 Mn1 140.6(2) . 1_465 ?
C2 C1 C6 119.8(3) . . ?
C2 C1 C7 120.2(2) . . ?
C6 C1 C7 119.9(2) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C8 121.1(3) . . ?
C4 C3 C8 119.5(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C9 121.7(3) . . ?
C6 C5 C9 119.8(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O4 C7 O3 120.3(3) . . ?
O4 C7 C1 121.7(3) . . ?
O3 C7 C1 118.0(2) . . ?
O1 C8 O2 124.8(3) . . ?
O1 C8 C3 117.1(3) . . ?
O2 C8 C3 118.0(3) . . ?
C10 C9 C13 117.3(3) . . ?
C10 C9 C5 121.2(3) . . ?
C13 C9 C5 121.6(3) . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C14 120.2(3) . . ?
C10 C11 C14 121.6(3) . . ?
N3 C12 C11 123.9(3) . . ?
N3 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13 C9 124.8(3) . . ?
N3 C13 H13 117.6 . . ?
C9 C13 H13 117.6 . . ?
O5 C14 O6 125.6(3) . . ?
O5 C14 C11 116.9(3) . . ?
O6 C14 C11 117.5(3) . . ?
N2 C15 C16 122.5(4) . . ?
N2 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 121.1(4) . . ?
N2 C19 C20 115.4(3) . . ?
C18 C19 C20 123.5(4) . . ?
N1 C20 C21 120.5(4) . . ?
N1 C20 C19 116.1(3) . . ?
C21 C20 C19 123.5(4) . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 117.5(5) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
N1 C24 C23 123.4(5) . . ?
N1 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?

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
C6 C1 C2 C3 -2.1(4) . . . . ?
C7 C1 C2 C3 175.4(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C8 179.8(3) . . . . ?
C2 C3 C4 C5 2.6(4) . . . . ?
C8 C3 C4 C5 -177.2(3) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C3 C4 C5 C9 178.8(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C9 C5 C6 C1 179.1(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C7 C1 C6 C5 -176.0(3) . . . . ?
Mn1 O3 C7 O4 -126.7(3) 1_455 . . . ?
Mn2 O3 C7 O4 1.6(4) 1_455 . . . ?
Mn1 O3 C7 C1 55.2(4) 1_455 . . . ?
Mn2 O3 C7 C1 -176.5(2) 1_455 . . . ?
C2 C1 C7 O4 24.0(5) . . . . ?
C6 C1 C7 O4 -158.5(3) . . . . ?
C2 C1 C7 O3 -157.9(3) . . . . ?
C6 C1 C7 O3 19.6(4) . . . . ?
Mn1 O1 C8 O2 31.4(5) . . . . ?
Mn1 O1 C8 C3 -150.7(2) . . . . ?
Mn2 O2 C8 O1 15.2(4) . . . . ?
Mn2 O2 C8 C3 -162.69(19) . . . . ?
C2 C3 C8 O1 166.9(3) . . . . ?
C4 C3 C8 O1 -13.2(4) . . . . ?
C2 C3 C8 O2 -15.0(4) . . . . ?
C4 C3 C8 O2 164.8(3) . . . . ?
C4 C5 C9 C10 -136.4(3) . . . . ?
C6 C5 C9 C10 45.6(4) . . . . ?
C4 C5 C9 C13 43.9(5) . . . . ?
C6 C5 C9 C13 -134.1(4) . . . . ?
C13 C9 C10 C11 1.3(5) . . . . ?
C5 C9 C10 C11 -178.3(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C9 C10 C11 C14 -174.6(3) . . . . ?
C13 N3 C12 C11 1.3(7) . . . . ?
C10 C11 C12 N3 -0.9(6) . . . . ?
C14 C11 C12 N3 173.2(4) . . . . ?
C12 N3 C13 C9 -0.4(7) . . . . ?
C10 C9 C13 N3 -0.9(6) . . . . ?
C5 C9 C13 N3 178.7(4) . . . . ?
Mn2 O5 C14 O6 -20.9(4) 1_465 . . . ?
Mn2 O5 C14 C11 156.6(2) 1_465 . . . ?
Mn1 O6 C14 O5 54.3(5) 1_465 . . . ?
Mn1 O6 C14 C11 -123.2(3) 1_465 . . . ?
C12 C11 C14 O5 -161.6(3) . . . . ?
C10 C11 C14 O5 12.4(5) . . . . ?
C12 C11 C14 O6 16.2(5) . . . . ?
C10 C11 C14 O6 -169.9(3) . . . . ?
C19 N2 C15 C16 -0.8(7) . . . . ?
Mn2 N2 C15 C16 171.3(4) . . . . ?
N2 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 0.6(10) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C15 N2 C19 C18 0.9(7) . . . . ?
Mn2 N2 C19 C18 -171.6(4) . . . . ?
C15 N2 C19 C20 179.2(4) . . . . ?
Mn2 N2 C19 C20 6.6(5) . . . . ?
C17 C18 C19 N2 -0.3(9) . . . . ?
C17 C18 C19 C20 -178.4(6) . . . . ?
C24 N1 C20 C21 0.3(6) . . . . ?
Mn2 N1 C20 C21 -175.5(4) . . . . ?
C24 N1 C20 C19 -179.1(4) . . . . ?
Mn2 N1 C20 C19 5.1(5) . . . . ?
N2 C19 C20 N1 -7.8(6) . . . . ?
C18 C19 C20 N1 170.4(5) . . . . ?
N2 C19 C20 C21 172.9(5) . . . . ?
C18 C19 C20 C21 -8.9(8) . . . . ?
N1 C20 C21 C22 1.1(8) . . . . ?
C19 C20 C21 C22 -179.5(5) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C20 N1 C24 C23 -1.1(6) . . . . ?
Mn2 N1 C24 C23 174.5(4) . . . . ?
C22 C23 C24 N1 0.3(8) . . . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_exp_11640
_database_code_depnum_ccdc_archive 'CCDC 2081168'
loop_
_audit_author_name
_audit_author_address
'Chuancong Zhou'
;Liaocheng University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H44 Co3 N4 O24'
_chemical_formula_sum            'C40 H44 Co3 N4 O24'
_chemical_formula_weight         1141.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0999(3)
_cell_length_b                   27.3630(10)
_cell_length_c                   20.2667(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.328(4)
_cell_angle_gamma                90
_cell_volume                     4464.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3813
_cell_measurement_theta_min      3.9130
_cell_measurement_theta_max      68.5600

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             2340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    9.480
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30520
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_full        67.247
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8013
_reflns_number_gt                5501
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0982P)²+9.8892P] 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         8013
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Co1 Co 0.80594(13) 0.05392(3) 0.17073(5) 0.0293(3) Uani 1 1 d . . . . .
Co2 Co 0.65288(14) 0.49703(4) -0.09526(6) 0.0373(3) Uani 1 1 d . . . . .
Co3 Co 0.14862(11) 0.25244(3) 0.15946(4) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.7572(7) 0.0227(2) 0.0744(3) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.6675(7) -0.0084(2) 0.1892(3) 0.0369(13) Uani 1 1 d . . . . .
N3 N 0.3875(6) 0.24107(17) 0.1244(2) 0.0244(11) Uani 1 1 d . . . . .
N4 N -0.0899(6) 0.26616(17) 0.1935(2) 0.0245(11) Uani 1 1 d . . . . .
O1 O 0.8168(5) 0.12357(15) 0.1246(2) 0.0321(10) Uani 1 1 d . . . . .
O2 O 0.5916(6) 0.10477(16) 0.1692(2) 0.0369(11) Uani 1 1 d . . . . .
O3 O 0.7465(7) 0.19770(16) -0.1849(2) 0.0414(12) Uani 1 1 d . . . . .
O4 O 0.7381(5) 0.26547(16) -0.2450(2) 0.0294(10) Uani 1 1 d . . . . .
O5 O 0.6644(6) 0.42588(15) -0.1408(2) 0.0382(11) Uani 1 1 d . . . . .
O6 O 0.6251(6) 0.43166(16) -0.0371(2) 0.0396(12) Uani 1 1 d . . . . .
O7 O -0.3248(6) 0.39530(17) 0.1328(2) 0.0429(12) Uani 1 1 d . . . . .
O8 O -0.5107(7) 0.38457(18) 0.2041(3) 0.0494(14) Uani 1 1 d . . . . .
O9 O -0.4192(7) 0.30458(17) 0.5110(2) 0.0466(13) Uani 1 1 d . . . . .
O10 O -0.4408(5) 0.23446(16) 0.5614(2) 0.0280(9) Uani 1 1 d . . . . .
O11 O -0.4228(7) 0.08114(17) 0.4472(2) 0.0426(12) Uani 1 1 d . . . . .
O12 O -0.3187(9) 0.07579(19) 0.3522(3) 0.0648(18) Uani 1 1 d . . . . .
O13 O 0.8813(7) 0.0858(2) 0.2615(2) 0.0507(14) Uani 1 1 d . . . . .
H13C H 0.809685 0.081183 0.288552 0.061 Uiso 1 1 d R U . . .
H13B H 0.974555 0.073573 0.276292 0.061 Uiso 1 1 d R U . . .
O14 O 1.0377(6) 0.0237(2) 0.1759(3) 0.0554(15) Uani 1 1 d . . . . .
H14A H 1.033789 -0.005478 0.189951 0.083 Uiso 1 1 d R U . . .
H14C H 1.103899 0.040332 0.202541 0.083 Uiso 1 1 d R U . . .
O15 O 0.9021(7) 0.4994(2) -0.0773(4) 0.0701(19) Uani 1 1 d . . . . .
H15B H 0.938042 0.523904 -0.097179 0.105 Uiso 1 1 d R U . . .
H15D H 0.942712 0.473333 -0.091779 0.105 Uiso 1 1 d R U . . .
O16 O 0.6623(9) 0.5338(2) -0.1819(3) 0.077(2) Uani 1 1 d . . . . .
H16D H 0.606145 0.560063 -0.183065 0.092 Uiso 1 1 d R U . . .
H16C H 0.764395 0.539183 -0.185295 0.092 Uiso 1 1 d R U . . .
O17 O 0.6461(7) 0.5594(2) -0.0378(3) 0.0594(16) Uani 1 1 d . . . . .
H17B H 0.553604 0.560778 -0.021672 0.089 Uiso 1 1 d R U . . .
H17C H 0.724714 0.558378 -0.006362 0.089 Uiso 1 1 d R U . . .
O18 O 0.3955(7) 0.50533(19) -0.1064(3) 0.0614(17) Uani 1 1 d . . . . .
H18B H 0.369739 0.530642 -0.129565 0.092 Uiso 1 1 d R U . . .
H18C H 0.351339 0.480312 -0.125935 0.092 Uiso 1 1 d R U . . .
O19 O 0.1947(7) 0.32822(19) 0.1757(3) 0.0611(17) Uani 1 1 d . . . . .
H19C H 0.215403 0.331009 0.217563 0.073 Uiso 1 1 d R U . . .
H19B H 0.281213 0.338749 0.160113 0.073 Uiso 1 1 d R U . . .
O20 O 0.1076(6) 0.17647(15) 0.1404(2) 0.0326(10) Uani 1 1 d . . . . .
H20B H 0.011990 0.168663 0.150467 0.049 Uiso 1 1 d R U . . .
H20C H 0.112990 0.170713 0.099477 0.049 Uiso 1 1 d R U . . .
O21 O 0.3122(10) 0.0679(4) 0.2332(4) 0.128(4) Uani 1 1 d . . . . .
H21C H 0.385170 0.076600 0.208480 0.153 Uiso 1 1 d R U . . .
H21A H 0.277140 0.092410 0.253269 0.153 Uiso 1 1 d R U . . .
O22 O 0.3826(7) 0.36185(19) 0.4184(3) 0.0542(14) Uani 1 1 d . . . . .
H22C H 0.336982 0.340769 0.391494 0.065 Uiso 1 1 d R U . . .
H22A H 0.465042 0.348959 0.441634 0.065 Uiso 1 1 d R U . . .
O23 O 0.5315(8) 0.9082(2) 0.4260(3) 0.0662(18) Uani 1 1 d . . . . .
H23C H 0.620213 0.906332 0.407315 0.079 Uiso 1 1 d R U . . .
H23A H 0.549963 0.899632 0.466455 0.079 Uiso 1 1 d R U . . .
O24 O 0.0302(9) 0.9282(2) 0.1691(3) 0.074(2) Uani 1 1 d . . . . .
H24C H 0.024996 0.914658 0.206569 0.089 Uiso 1 1 d R U . . .
H24D H 0.057636 0.906748 0.142069 0.089 Uiso 1 1 d R U . . .
C1 C 0.7939(11) 0.0406(3) 0.0167(4) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.834104 0.072413 0.015514 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7746(13) 0.0137(4) -0.0417(4) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.800343 0.027188 -0.081396 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7166(13) -0.0333(4) -0.0396(5) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.705403 -0.052086 -0.078053 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6751(11) -0.0529(3) 0.0184(4) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.6118(14) -0.1012(4) 0.0263(6) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.606732 -0.122573 -0.009503 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5604(13) -0.1165(3) 0.0822(6) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.515825 -0.147663 0.084323 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5722(10) -0.0856(3) 0.1403(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.5138(12) -0.0991(3) 0.2008(5) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.463841 -0.129368 0.205305 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5319(11) -0.0672(4) 0.2524(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.491939 -0.075137 0.292377 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6103(10) -0.0228(3) 0.2454(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.623835 -0.001875 0.281725 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6461(9) -0.0399(3) 0.1371(4) 0.0385(16) Uani 1 1 d . . . . .
C12 C 0.6953(9) -0.0228(3) 0.0751(4) 0.0394(16) Uani 1 1 d . . . . .
C13 C 0.6717(8) 0.1340(2) 0.1374(3) 0.0255(13) Uani 1 1 d . . . . .
C14 C 0.5983(7) 0.1816(2) 0.1144(3) 0.0228(12) Uani 1 1 d . . . . .
C15 C 0.4662(7) 0.2001(2) 0.1446(3) 0.0258(13) Uani 1 1 d . . . . .
H15A H 0.431320 0.183338 0.180486 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4419(7) 0.2656(2) 0.0730(3) 0.0238(12) Uani 1 1 d . . . . .
H16A H 0.388388 0.294519 0.059100 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5740(7) 0.2498(2) 0.0400(3) 0.0219(12) Uani 1 1 d . . . . .
C18 C 0.6540(7) 0.2073(2) 0.0624(3) 0.0234(12) Uani 1 1 d . . . . .
H18A H 0.744841 0.195957 0.042444 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6196(7) 0.2770(2) -0.0191(3) 0.0220(12) Uani 1 1 d . . . . .
C20 C 0.6162(7) 0.3277(2) -0.0238(3) 0.0235(12) Uani 1 1 d . . . . .
H20A H 0.590182 0.346179 0.012111 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6509(7) 0.3511(2) -0.0814(3) 0.0242(12) Uani 1 1 d . . . . .
C22 C 0.6891(7) 0.3234(2) -0.1358(3) 0.0246(13) Uani 1 1 d . . . . .
H22 H 0.709500 0.339066 -0.174822 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6966(7) 0.2732(2) -0.1320(3) 0.0229(12) Uani 1 1 d . . . . .
C24 C 0.6620(7) 0.2498(2) -0.0740(3) 0.0245(12) Uani 1 1 d . . . . .
H24 H 0.666958 0.215938 -0.071402 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6448(8) 0.4050(2) -0.0869(3) 0.0294(14) Uani 1 1 d . . . . .
C26 C 0.7319(8) 0.2426(2) -0.1910(3) 0.0263(13) Uani 1 1 d . . . . .
C27 C -0.1707(8) 0.3063(2) 0.1720(3) 0.0260(13) Uani 1 1 d . . . . .
H27 H -0.136687 0.322606 0.135575 0.031 Uiso 1 1 calc R U . . .
C28 C -0.3038(7) 0.3251(2) 0.2017(3) 0.0237(12) Uani 1 1 d . . . . .
C29 C -0.3549(7) 0.3006(2) 0.2555(3) 0.0249(13) Uani 1 1 d . . . . .
H29 H -0.443122 0.312529 0.276382 0.030 Uiso 1 1 calc R U . . .
C30 C -0.2748(7) 0.2582(2) 0.2781(3) 0.0231(12) Uani 1 1 d . . . . .
C31 C -0.1442(7) 0.2422(2) 0.2448(3) 0.0238(12) Uani 1 1 d . . . . .
H31 H -0.091310 0.213192 0.258705 0.029 Uiso 1 1 calc R U . . .
C32 C -0.3218(7) 0.2307(2) 0.3369(3) 0.0245(13) Uani 1 1 d . . . . .
C33 C -0.3552(8) 0.2566(2) 0.3935(3) 0.0266(13) Uani 1 1 d . . . . .
H33 H -0.350157 0.290555 0.393659 0.032 Uiso 1 1 calc R U . . .
C34 C -0.3958(7) 0.2320(2) 0.4497(3) 0.0248(13) Uani 1 1 d . . . . .
C35 C -0.4025(7) 0.1813(2) 0.4490(3) 0.0251(13) Uani 1 1 d . . . . .
H35 H -0.429890 0.164750 0.486316 0.030 Uiso 1 1 calc R U . . .
C36 C -0.3691(7) 0.1551(2) 0.3937(3) 0.0275(13) Uani 1 1 d . . . . .
C37 C -0.3300(8) 0.1800(2) 0.3374(3) 0.0261(13) Uani 1 1 d . . . . .
H37 H -0.309144 0.162446 0.299917 0.031 Uiso 1 1 calc R U . . .
C38 C -0.3863(8) 0.3718(2) 0.1766(3) 0.0280(14) Uani 1 1 d . . . . .
C39 C -0.4230(7) 0.2589(2) 0.5131(3) 0.0283(14) Uani 1 1 d . . . . .
C40 C -0.3715(9) 0.1007(2) 0.3970(3) 0.0347(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O14 2.043(5) . ?
Co1 O13 2.068(5) . ?
Co1 N2 2.096(6) . ?
Co1 N1 2.128(6) . ?
Co1 O1 2.129(4) . ?
Co1 O2 2.222(5) . ?
Co1 C13 2.505(6) . ?
Co2 O15 2.013(6) . ?
Co2 O16 2.032(6) . ?
Co2 O17 2.071(5) . ?
Co2 O18 2.084(5) . ?
Co2 O5 2.161(4) . ?
Co2 O6 2.168(5) . ?
Co3 O4 2.050(4) 4_566 ?
Co3 O10 2.069(4) 4_665 ?
Co3 O19 2.126(5) . ?
Co3 O20 2.134(4) . ?
Co3 N4 2.154(5) . ?
Co3 N3 2.156(5) . ?
N1 C1 1.330(9) . ?
N1 C12 1.343(9) . ?
N2 C10 1.335(10) . ?
N2 C11 1.361(9) . ?
N3 C15 1.331(7) . ?
N3 C16 1.353(7) . ?
N4 C27 1.328(7) . ?
N4 C31 1.344(7) . ?
O1 C13 1.264(7) . ?
O2 C13 1.252(7) . ?
O3 C26 1.239(7) . ?
O4 C26 1.268(7) . ?
O5 C25 1.259(7) . ?
O6 C25 1.270(8) . ?
O7 C38 1.243(7) . ?
O8 C38 1.254(8) . ?
O9 C39 1.252(8) . ?
O10 C39 1.208(8) . ?
O11 C40 1.260(8) . ?
O12 C40 1.249(8) . ?
C1 C2 1.390(12) . ?
C2 C3 1.370(14) . ?
C3 C4 1.367(13) . ?
C4 C12 1.409(10) . ?
C4 C5 1.433(13) . ?
C5 C6 1.318(14) . ?
C6 C7 1.443(13) . ?
C7 C11 1.390(10) . ?
C7 C8 1.412(13) . ?
C8 C9 1.358(14) . ?
C9 C10 1.387(12) . ?
C11 C12 1.437(10) . ?
C13 C14 1.485(8) . ?
C14 C18 1.383(8) . ?
C14 C15 1.387(8) . ?
C16 C17 1.392(8) . ?
C17 C18 1.385(8) . ?
C17 C19 1.489(8) . ?
C19 C20 1.392(8) . ?
C19 C24 1.411(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.400(8) . ?
C21 C25 1.477(8) . ?
C22 C23 1.378(8) . ?
C23 C24 1.394(8) . ?
C23 C26 1.511(8) . ?
C27 C28 1.389(8) . ?
C28 C29 1.383(8) . ?
C28 C38 1.504(8) . ?
C29 C30 1.382(8) . ?
C30 C31 1.388(8) . ?
C30 C32 1.493(8) . ?
C32 C37 1.391(8) . ?
C32 C33 1.400(8) . ?
C33 C34 1.393(8) . ?
C34 C35 1.387(8) . ?
C34 C39 1.517(8) . ?
C35 C36 1.382(8) . ?
C36 C37 1.394(8) . ?
C36 C40 1.491(9) . ?

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
O14 Co1 O13 86.9(2) . . ?
O14 Co1 N2 99.7(2) . . ?
O13 Co1 N2 107.2(2) . . ?
O14 Co1 N1 87.8(2) . . ?
O13 Co1 N1 173.2(2) . . ?
N2 Co1 N1 77.8(2) . . ?
O14 Co1 O1 107.6(2) . . ?
O13 Co1 O1 89.5(2) . . ?
N2 Co1 O1 148.8(2) . . ?
N1 Co1 O1 88.2(2) . . ?
O14 Co1 O2 165.0(2) . . ?
O13 Co1 O2 84.3(2) . . ?
N2 Co1 O2 94.5(2) . . ?
N1 Co1 O2 100.0(2) . . ?
O1 Co1 O2 60.24(15) . . ?
O14 Co1 C13 137.4(2) . . ?
O13 Co1 C13 87.0(2) . . ?
N2 Co1 C13 122.3(2) . . ?
N1 Co1 C13 94.1(2) . . ?
O1 Co1 C13 30.28(18) . . ?
O2 Co1 C13 29.97(17) . . ?
O15 Co2 O16 90.4(3) . . ?
O15 Co2 O17 87.7(2) . . ?
O16 Co2 O17 94.8(3) . . ?
O15 Co2 O18 170.9(2) . . ?
O16 Co2 O18 89.1(3) . . ?
O17 Co2 O18 83.3(2) . . ?
O15 Co2 O5 90.9(2) . . ?
O16 Co2 O5 94.0(2) . . ?
O17 Co2 O5 171.1(2) . . ?
O18 Co2 O5 98.2(2) . . ?
O15 Co2 O6 95.2(2) . . ?
O16 Co2 O6 153.4(2) . . ?
O17 Co2 O6 111.3(2) . . ?
O18 Co2 O6 89.2(2) . . ?
O5 Co2 O6 60.04(17) . . ?
O4 Co3 O10 176.10(18) 4_566 4_665 ?
O4 Co3 O19 92.8(2) 4_566 . ?
O10 Co3 O19 90.9(2) 4_665 . ?
O4 Co3 O20 88.27(18) 4_566 . ?
O10 Co3 O20 87.93(18) 4_665 . ?
O19 Co3 O20 178.0(2) . . ?
O4 Co3 N4 88.62(18) 4_566 . ?
O10 Co3 N4 92.62(18) 4_665 . ?
O19 Co3 N4 85.9(2) . . ?
O20 Co3 N4 95.77(18) . . ?
O4 Co3 N3 92.30(18) 4_566 . ?
O10 Co3 N3 86.56(18) 4_665 . ?
O19 Co3 N3 92.5(2) . . ?
O20 Co3 N3 85.81(18) . . ?
N4 Co3 N3 178.19(18) . . ?
C1 N1 C12 118.1(7) . . ?
C1 N1 Co1 128.4(5) . . ?
C12 N1 Co1 113.2(5) . . ?
C10 N2 C11 116.6(6) . . ?
C10 N2 Co1 129.4(5) . . ?
C11 N2 Co1 113.7(4) . . ?
C15 N3 C16 118.0(5) . . ?
C15 N3 Co3 115.9(4) . . ?
C16 N3 Co3 124.2(4) . . ?
C27 N4 C31 117.8(5) . . ?
C27 N4 Co3 117.8(4) . . ?
C31 N4 Co3 122.9(4) . . ?
C13 O1 Co1 91.6(3) . . ?
C13 O2 Co1 87.6(4) . . ?
C26 O4 Co3 130.9(4) . 4_665 ?
C25 O5 Co2 91.3(4) . . ?
C25 O6 Co2 90.8(4) . . ?
C39 O10 Co3 128.5(4) . 4_566 ?
N1 C1 C2 122.5(8) . . ?
C3 C2 C1 118.6(9) . . ?
C4 C3 C2 120.8(8) . . ?
C3 C4 C12 117.1(8) . . ?
C3 C4 C5 125.6(9) . . ?
C12 C4 C5 117.3(8) . . ?
C6 C5 C4 122.6(9) . . ?
C5 C6 C7 121.1(8) . . ?
C11 C7 C8 117.6(8) . . ?
C11 C7 C6 118.5(8) . . ?
C8 C7 C6 123.8(8) . . ?
C9 C8 C7 118.8(8) . . ?
C8 C9 C10 119.7(9) . . ?
N2 C10 C9 123.6(8) . . ?
N2 C11 C7 123.5(7) . . ?
N2 C11 C12 116.5(6) . . ?
C7 C11 C12 119.8(7) . . ?
N1 C12 C4 122.9(7) . . ?
N1 C12 C11 116.9(6) . . ?
C4 C12 C11 120.2(7) . . ?
O2 C13 O1 120.5(5) . . ?
O2 C13 C14 120.6(5) . . ?
O1 C13 C14 118.8(5) . . ?
O2 C13 Co1 62.4(3) . . ?
O1 C13 Co1 58.2(3) . . ?
C14 C13 Co1 176.6(4) . . ?
C18 C14 C15 118.9(5) . . ?
C18 C14 C13 122.1(5) . . ?
C15 C14 C13 118.9(5) . . ?
N3 C15 C14 122.6(5) . . ?
N3 C16 C17 123.2(5) . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C19 122.2(5) . . ?
C16 C17 C19 120.2(5) . . ?
C14 C18 C17 119.7(5) . . ?
C20 C19 C24 118.3(5) . . ?
C20 C19 C17 123.3(5) . . ?
C24 C19 C17 118.4(5) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 C25 121.0(5) . . ?
C22 C21 C25 119.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C26 121.3(5) . . ?
C24 C23 C26 119.2(5) . . ?
C23 C24 C19 121.0(5) . . ?
O5 C25 O6 117.8(5) . . ?
O5 C25 C21 120.8(6) . . ?
O6 C25 C21 121.4(5) . . ?
O3 C26 O4 124.3(6) . . ?
O3 C26 C23 119.6(5) . . ?
O4 C26 C23 116.1(5) . . ?
N4 C27 C28 122.9(5) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C38 121.3(5) . . ?
C27 C28 C38 120.4(5) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C31 117.3(5) . . ?
C29 C30 C32 122.4(5) . . ?
C31 C30 C32 120.3(5) . . ?
N4 C31 C30 123.7(5) . . ?
C37 C32 C33 119.0(5) . . ?
C37 C32 C30 121.7(5) . . ?
C33 C32 C30 119.3(5) . . ?
C34 C33 C32 120.7(5) . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 C39 119.0(5) . . ?
C33 C34 C39 121.8(6) . . ?
C36 C35 C34 121.1(5) . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 C40 118.5(5) . . ?
C37 C36 C40 122.0(6) . . ?
C32 C37 C36 120.6(6) . . ?
O7 C38 O8 125.3(6) . . ?
O7 C38 C28 118.8(5) . . ?
O8 C38 C28 115.8(5) . . ?
O10 C39 O9 125.8(6) . . ?
O10 C39 C34 117.4(5) . . ?
O9 C39 C34 116.7(6) . . ?
O12 C40 O11 121.7(6) . . ?
O12 C40 C36 120.3(6) . . ?
O11 C40 C36 117.9(6) . . ?

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
O24 H24D O22 0.85 1.84 2.687(8) 178.2 2 yes
O24 H24C O8 0.85 2.00 2.854(8) 178.3 2_455 yes
O23 H23A O11 0.85 2.19 2.821(7) 131.0 3_566 yes
O23 H23C O7 0.85 1.95 2.795(7) 174.3 2 yes
O22 H22A O9 0.85 2.01 2.809(7) 156.3 1_655 yes
O22 H22C O3 0.85 1.95 2.783(7) 167.5 4_566 yes
O21 H21A O5 0.85 2.48 2.943(9) 115.5 4_566 yes
O21 H21C O2 0.85 2.08 2.910(8) 166.2 . yes
O20 H20C O9 0.85 1.91 2.658(6) 146.6 4_665 yes
O20 H20B O1 0.85 2.03 2.754(6) 142.7 1_455 yes
O19 H19B O8 0.85 2.21 2.846(8) 131.8 1_655 yes
O19 H19C O3 0.85 2.12 2.899(8) 152.8 4_566 yes
O18 H18C O12 0.85 2.08 2.885(8) 158.4 4_665 yes
O18 H18B O7 0.85 2.06 2.818(7) 148.4 3_565 yes
O17 H17C O11 0.85 1.99 2.800(8) 157.9 2 yes
O17 H17B O6 0.85 1.98 2.814(7) 165.2 3_665 yes
O16 H16D O8 0.85 1.73 2.565(7) 165.9 3_565 yes
O15 H15D O11 0.85 1.96 2.637(7) 135.8 4_765 yes
O15 H15B O23 0.85 2.04 2.736(8) 138.3 4_675 yes
O14 H14C O21 0.85 1.89 2.680(9) 154.2 1_655 yes
O14 H14A O24 0.85 1.86 2.617(8) 147.1 1_645 yes
O13 H13B O5 0.85 2.15 2.877(7) 143.5 4_666 yes
O13 H13C O12 0.85 1.75 2.594(8) 172.1 1_655 yes

_refine_diff_density_max         1.283
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.113

