# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2102537'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kumar Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-08-18 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         ?
_chemical_formula_sum            'C32 H40 Cl0 Cu2 N4 O20'
_chemical_formula_weight         927.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 '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                   7.4459(8)
_cell_length_b                   9.9843(11)
_cell_length_c                   13.9187(17)
_cell_angle_alpha                94.635(3)
_cell_angle_beta                 102.728(3)
_cell_angle_gamma                102.903(3)
_cell_volume                     974.59(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7865
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.43

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12109
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             4647
_reflns_number_gt                3702
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4647
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.3011
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_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
Cu1 Cu 0.64975(8) 0.29811(6) 0.70640(3) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.5216(5) 0.1122(4) 0.6142(2) 0.0306(8) Uani 1 1 d . . . . .
O4 O 0.7933(5) 0.3774(4) 0.6056(2) 0.0289(8) Uani 1 1 d . . . . .
O5 O 1.0718(5) 0.3224(4) 0.6534(3) 0.0387(9) Uani 1 1 d . . . . .
O1 O 0.8637(5) 0.2077(4) 0.7734(2) 0.0278(8) Uani 1 1 d . . . . .
O3 O 0.4351(5) 0.3781(4) 0.6333(3) 0.0328(8) Uani 1 1 d . . . . .
O10 O 0.2854(5) 0.0947(4) 0.4316(2) 0.0357(9) Uani 1 1 d . . . . .
O7 O 0.4688(6) 0.6467(5) 0.5837(3) 0.0408(10) Uani 1 1 d . . . . .
O6 O 0.7194(7) -0.0651(4) 0.7943(3) 0.0472(11) Uani 1 1 d . . . . .
N1 N 0.7630(6) 0.4723(4) 0.8118(3) 0.0238(8) Uani 1 1 d . . . . .
O9 O 0.0456(6) 0.1449(5) 0.3267(3) 0.0455(11) Uani 1 1 d . . . . .
N2 N 0.5175(6) 0.2352(4) 0.8180(3) 0.0252(8) Uani 1 1 d . . . . .
O8 O -0.3149(8) 0.2098(6) 0.2783(4) 0.0552(13) Uani 1 1 d . . . . .
C14 C 1.0310(7) 0.4467(5) 0.5189(3) 0.0251(10) Uani 1 1 d . . . . .
C11 C 0.5969(7) 0.3228(5) 0.9050(3) 0.0262(10) Uani 1 1 d . . . . .
C13 C 0.9625(6) 0.3775(5) 0.5988(3) 0.0227(9) Uani 1 1 d . . . . .
C7 C 0.5480(8) 0.2918(6) 0.9949(3) 0.0347(12) Uani 1 1 d . . . . .
C12 C 0.7238(7) 0.4503(5) 0.9015(3) 0.0258(10) Uani 1 1 d . . . . .
C10 C 0.3916(9) 0.1199(6) 0.8184(4) 0.0417(13) Uani 1 1 d . . . . .
H10 H 0.337320 0.060619 0.758959 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0202(8) 0.0378(6) 0.4650(4) 0.0325(11) Uani 1 1 d . . . . .
C4 C 0.8007(8) 0.5507(6) 0.9874(3) 0.0356(13) Uani 1 1 d . . . . .
C8 C 0.4169(9) 0.1677(7) 0.9928(4) 0.0467(15) Uani 1 1 d . . . . .
H8 H 0.384562 0.142724 1.050851 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1142(8) 0.0968(5) 0.4042(3) 0.0293(10) Uani 1 1 d . . . . .
C1 C 0.8710(8) 0.5941(6) 0.8050(4) 0.0358(12) Uani 1 1 d . . . . .
H1 H 0.895695 0.610392 0.743722 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6345(9) 0.3943(8) 1.0818(4) 0.0443(16) Uani 1 1 d . . . . .
H6 H 0.607620 0.375758 1.142229 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9158(8) 0.6759(6) 0.9782(4) 0.0391(13) Uani 1 1 d . . . . .
H3 H 0.969963 0.743617 1.033257 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9500(9) 0.6998(6) 0.8860(5) 0.0440(14) Uani 1 1 d . . . . .
H2 H 1.024114 0.784494 0.878116 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7530(8) 0.5160(7) 1.0777(3) 0.0417(15) Uani 1 1 d . . . . .
H5 H 0.805215 0.579298 1.135375 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3352(11) 0.0820(7) 0.9037(5) 0.0523(16) Uani 1 1 d . . . . .
H9 H 0.243952 0.000092 0.900490 0.063 Uiso 1 1 calc R U . . .
H3A H 0.478491 0.475691 0.621609 0.080 Uiso 1 1 d . U . . .
H1A H 0.800900 0.102400 0.773600 0.080 Uiso 1 1 d . U . . .
H1B H 0.928500 0.220800 0.743200 0.080 Uiso 1 1 d . U . . .
H3B H 0.355000 0.360106 0.652205 0.080 Uiso 1 1 d . U . . .
H14 H 1.126(9) 0.404(6) 0.492(5) 0.046(18) Uiso 1 1 d . . . . .
H16 H -0.121(9) 0.050(6) 0.444(5) 0.038(17) Uiso 1 1 d . . . . .
H2B H 0.589(8) 0.068(5) 0.599(4) 0.013(12) Uiso 1 1 d . . . . .
H2A H 0.479194 0.156500 0.575300 0.050 Uiso 1 1 d . U . . .
H7A H 0.377800 0.589900 0.536795 0.050 Uiso 1 1 d . U . . .
H7B H 0.521(11) 0.715(7) 0.566(5) 0.06(2) Uiso 1 1 d . . . . .
H8B H -0.312(9) 0.251(6) 0.315(4) 0.019(16) Uiso 1 1 d . . . . .
H8A H -0.348296 0.146000 0.301304 0.080 Uiso 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
Cu1 O4 2.049(3) . ?
Cu1 O3 2.052(3) . ?
Cu1 N1 2.068(4) . ?
Cu1 O2 2.071(4) . ?
Cu1 N2 2.082(4) . ?
Cu1 O1 2.084(3) . ?
O2 H2B 0.79(5) . ?
O2 H2A 0.784(3) . ?
O4 C13 1.284(5) . ?
O5 C13 1.240(5) . ?
O1 H1A 1.052(4) . ?
O1 H1B 0.705(4) . ?
O3 H3A 0.994(4) . ?
O3 H3B 0.697(4) . ?
O10 C15 1.253(6) . ?
O7 H7A 0.884(4) . ?
O7 H7B 0.80(7) . ?
N1 C1 1.324(6) . ?
N1 C12 1.366(6) . ?
O9 C15 1.266(6) . ?
N2 C10 1.314(7) . ?
N2 C11 1.365(6) . ?
O8 H8B 0.62(6) . ?
O8 H8A 0.754(6) . ?
C14 C14 1.352(9) 2_766 ?
C14 C13 1.479(6) . ?
C14 H14 1.02(7) . ?
C11 C7 1.417(6) . ?
C11 C12 1.418(7) . ?
C7 C8 1.389(9) . ?
C7 C6 1.445(8) . ?
C12 C4 1.418(6) . ?
C10 C9 1.396(8) . ?
C10 H10 0.9300 . ?
C16 C16 1.305(10) 2_556 ?
C16 C15 1.501(8) . ?
C16 H16 0.78(6) . ?
C4 C3 1.381(9) . ?
C4 C5 1.428(8) . ?
C8 C9 1.380(10) . ?
C8 H8 0.9300 . ?
C1 C2 1.403(8) . ?
C1 H1 0.9300 . ?
C6 C5 1.346(9) . ?
C6 H6 0.9300 . ?
C3 C2 1.392(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9 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
O4 Cu1 O3 85.32(14) . . ?
O4 Cu1 N1 94.44(16) . . ?
O3 Cu1 N1 93.07(16) . . ?
O4 Cu1 O2 92.65(15) . . ?
O3 Cu1 O2 88.38(15) . . ?
N1 Cu1 O2 172.85(14) . . ?
O4 Cu1 N2 174.47(15) . . ?
O3 Cu1 N2 95.12(15) . . ?
N1 Cu1 N2 80.04(16) . . ?
O2 Cu1 N2 92.87(16) . . ?
O4 Cu1 O1 93.69(14) . . ?
O3 Cu1 O1 176.60(12) . . ?
N1 Cu1 O1 90.25(14) . . ?
O2 Cu1 O1 88.41(14) . . ?
N2 Cu1 O1 86.19(15) . . ?
Cu1 O2 H2B 117(4) . . ?
Cu1 O2 H2A 86.5(3) . . ?
H2B O2 H2A 117(4) . . ?
C13 O4 Cu1 129.6(3) . . ?
Cu1 O1 H1A 107.6(2) . . ?
Cu1 O1 H1B 102.5(3) . . ?
H1A O1 H1B 115.3(4) . . ?
Cu1 O3 H3A 113.8(3) . . ?
Cu1 O3 H3B 111.0(3) . . ?
H3A O3 H3B 118.5(4) . . ?
H7A O7 H7B 114(5) . . ?
C1 N1 C12 118.2(4) . . ?
C1 N1 Cu1 129.4(3) . . ?
C12 N1 Cu1 112.3(3) . . ?
C10 N2 C11 118.6(4) . . ?
C10 N2 Cu1 129.4(3) . . ?
C11 N2 Cu1 111.4(3) . . ?
H8B O8 H8A 94(6) . . ?
C14 C14 C13 123.6(5) 2_766 . ?
C14 C14 H14 123(4) 2_766 . ?
C13 C14 H14 114(3) . . ?
N2 C11 C7 121.7(5) . . ?
N2 C11 C12 117.5(4) . . ?
C7 C11 C12 120.7(4) . . ?
O5 C13 O4 124.8(4) . . ?
O5 C13 C14 117.6(4) . . ?
O4 C13 C14 117.6(4) . . ?
C8 C7 C11 118.1(5) . . ?
C8 C7 C6 124.7(5) . . ?
C11 C7 C6 117.2(5) . . ?
N1 C12 C11 117.0(4) . . ?
N1 C12 C4 122.4(5) . . ?
C11 C12 C4 120.6(4) . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C16 C16 C15 124.0(7) 2_556 . ?
C16 C16 H16 125(5) 2_556 . ?
C15 C16 H16 111(5) . . ?
C3 C4 C12 118.0(5) . . ?
C3 C4 C5 124.3(5) . . ?
C12 C4 C5 117.8(6) . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O10 C15 O9 123.8(5) . . ?
O10 C15 C16 119.0(4) . . ?
O9 C15 C16 117.2(5) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?

_refine_diff_density_max         2.091
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2102538'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kumar Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
miquel.barcelo@uib.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 Mn2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C64 H44 Mn2 N8 O10'
_chemical_formula_weight         1194.95
_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 0.0181 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'

_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                   10.7061(6)
_cell_length_b                   11.7741(6)
_cell_length_c                   11.9924(5)
_cell_angle_alpha                71.180(3)
_cell_angle_beta                 72.654(3)
_cell_angle_gamma                84.583(4)
_cell_volume                     1365.80(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    294
_cell_measurement_theta_max      68.523
_cell_measurement_theta_min      3.967
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.7221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33375
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         3.966
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4273
_reflns_number_total             4943
_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       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.064
_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)+(0.0161P)²+1.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C9B(H9B), C2A(H2A), C8A(H8A), C9A(H9A), C5A(H5A), C3A(H3A), C6A(H6A),
 C4A(H4A), C8B(H8B), C7A(H7A), C8(H8), C2B(H2B), C7B(H7B), C5(H5), C6(H6),
 C7(H7), C3B(H3B), C5B(H5B), C4B(H4B), C6B(H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.40439(4) 0.60977(3) 0.63033(3) 0.03096(11) Uani 1 1 d . . . . .
O1 O 0.55330(17) 0.48049(14) 0.65194(17) 0.0415(4) Uani 1 1 d . . . . .
O3 O 0.57640(18) 0.33989(15) 0.55925(16) 0.0428(4) Uani 1 1 d . . . . .
O11 O 0.85047(18) 0.35347(17) 0.57959(18) 0.0512(5) Uani 1 1 d . . . . .
N10A N 0.5379(2) 0.74341(17) 0.63782(19) 0.0342(5) Uani 1 1 d . . . . .
O1W O 0.9257(2) 0.5725(2) 0.61335(19) 0.0597(6) Uani 1 1 d G . . . .
H1WA H 0.996707 0.596388 0.553447 0.090 Uiso 1 1 d G U . . .
H1WB H 0.904111 0.506649 0.605654 0.090 Uiso 1 1 d G U . . .
N1A N 0.2864(2) 0.78277(17) 0.63174(19) 0.0351(5) Uani 1 1 d . . . . .
N10B N 0.2458(2) 0.46972(17) 0.69705(18) 0.0343(5) Uani 1 1 d . . . . .
O12 O 0.9068(2) 0.16015(19) 0.6281(2) 0.0634(6) Uani 1 1 d . . . . .
N1B N 0.3227(2) 0.56131(19) 0.84697(19) 0.0433(5) Uani 1 1 d . . . . .
C13A C 0.4823(2) 0.8494(2) 0.6497(2) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.5765(2) 0.3752(2) 0.6468(2) 0.0316(5) Uani 1 1 d . . . . .
C11A C 0.3479(2) 0.8695(2) 0.6480(2) 0.0321(5) Uani 1 1 d . . . . .
C9B C 0.2132(3) 0.4210(2) 0.6243(2) 0.0394(6) Uani 1 1 d . . . . .
H9B H 0.253433 0.449522 0.540258 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5994(2) 0.2824(2) 0.7593(2) 0.0341(5) Uani 1 1 d . . . . .
C13B C 0.1875(2) 0.4270(2) 0.8201(2) 0.0367(6) Uani 1 1 d . . . . .
C2A C 0.1652(3) 0.8036(2) 0.6234(2) 0.0432(6) Uani 1 1 d . . . . .
H2A H 0.123341 0.745742 0.609793 0.052 Uiso 1 1 calc R U . . .
C14A C 0.5508(3) 0.9383(2) 0.6624(2) 0.0378(6) Uani 1 1 d . . . . .
C12A C 0.2862(3) 0.9772(2) 0.6610(2) 0.0402(6) Uani 1 1 d . . . . .
C8A C 0.7374(3) 0.8092(3) 0.6481(3) 0.0519(7) Uani 1 1 d . . . . .
H8A H 0.824529 0.792968 0.646671 0.062 Uiso 1 1 calc R U . . .
C11B C 0.2272(3) 0.4765(2) 0.8991(2) 0.0408(6) Uani 1 1 d . . . . .
C9A C 0.6616(3) 0.7255(2) 0.6376(3) 0.0423(6) Uani 1 1 d . . . . .
H9A H 0.700098 0.653217 0.630010 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8342(3) 0.2448(2) 0.6453(3) 0.0417(6) Uani 1 1 d . . . . .
C9 C 0.7158(3) 0.2183(2) 0.7577(2) 0.0367(6) Uani 1 1 d . . . . .
C5A C 0.3595(3) 1.0655(2) 0.6744(3) 0.0497(7) Uani 1 1 d . . . . .
H5A H 0.319040 1.136806 0.683284 0.060 Uiso 1 1 calc R U . . .
C14B C 0.0926(3) 0.3357(3) 0.8713(3) 0.0500(7) Uani 1 1 d . . . . .
C3A C 0.0979(3) 0.9084(3) 0.6342(3) 0.0520(7) Uani 1 1 d . . . . .
H3A H 0.013006 0.919729 0.627302 0.062 Uiso 1 1 calc R U . . .
C6A C 0.4851(3) 1.0473(2) 0.6744(3) 0.0480(7) Uani 1 1 d . . . . .
H6A H 0.530355 1.106561 0.682353 0.058 Uiso 1 1 calc R U . . .
C4A C 0.1566(3) 0.9943(2) 0.6549(3) 0.0509(7) Uani 1 1 d . . . . .
H4A H 0.111427 1.063428 0.664837 0.061 Uiso 1 1 calc R U . . .
C8B C 0.1212(3) 0.3288(2) 0.6681(3) 0.0458(7) Uani 1 1 d . . . . .
H8B H 0.101612 0.296071 0.614255 0.055 Uiso 1 1 calc R U . . .
C7A C 0.6822(3) 0.9158(2) 0.6607(3) 0.0491(7) Uani 1 1 d . . . . .
H7A H 0.731381 0.972632 0.667983 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7249(3) 0.1305(3) 0.8651(3) 0.0550(8) Uani 1 1 d . . . . .
H8 H 0.801224 0.085693 0.864745 0.066 Uiso 1 1 calc R U . . .
C2B C 0.3607(4) 0.6039(3) 0.9212(3) 0.0622(9) Uani 1 1 d . . . . .
H2B H 0.426694 0.661516 0.886528 0.075 Uiso 1 1 calc R U . . .
C7B C 0.0609(3) 0.2878(3) 0.7902(3) 0.0565(8) Uani 1 1 d . . . . .
H7B H -0.001817 0.227492 0.820410 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4965(3) 0.2579(3) 0.8671(3) 0.0496(7) Uani 1 1 d . . . . .
H5 H 0.418415 0.300059 0.867615 0.060 Uiso 1 1 calc R U . . .
C12B C 0.1693(3) 0.4343(3) 1.0272(3) 0.0543(8) Uani 1 1 d . . . . .
C6 C 0.5088(4) 0.1718(3) 0.9734(3) 0.0664(9) Uani 1 1 d . . . . .
H6 H 0.439986 0.156939 1.045310 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6233(4) 0.1083(3) 0.9720(3) 0.0695(10) Uani 1 1 d . . . . .
H7 H 0.632328 0.050331 1.043211 0.083 Uiso 1 1 calc R U . . .
C3B C 0.3075(4) 0.5675(3) 1.0481(3) 0.0755(11) Uani 1 1 d . . . . .
H3B H 0.336956 0.600885 1.096202 0.091 Uiso 1 1 calc R U . . .
C5B C 0.0704(4) 0.3432(3) 1.0748(3) 0.0754(11) Uani 1 1 d . . . . .
H5B H 0.030068 0.316287 1.158975 0.090 Uiso 1 1 calc R U . . .
C4B C 0.2123(4) 0.4828(3) 1.1007(3) 0.0709(10) Uani 1 1 d . . . . .
H4B H 0.175937 0.457300 1.185526 0.085 Uiso 1 1 calc R U . . .
C6B C 0.0348(4) 0.2961(3) 1.0016(3) 0.0737(10) Uani 1 1 d . . . . .
H6B H -0.028904 0.236406 1.035787 0.088 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 2.1117(17) . ?
Mn1 O3 2.1064(17) 2_666 ?
Mn1 N10A 2.263(2) . ?
Mn1 N1A 2.295(2) . ?
Mn1 N10B 2.260(2) . ?
Mn1 N1B 2.371(2) . ?
O1 C2 1.259(3) . ?
O3 C2 1.248(3) . ?
O11 C10 1.264(3) . ?
N10A C13A 1.362(3) . ?
N10A C9A 1.320(3) . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8692 . ?
N1A C11A 1.358(3) . ?
N1A C2A 1.325(3) . ?
N10B C9B 1.324(3) . ?
N10B C13B 1.361(3) . ?
O12 C10 1.238(3) . ?
N1B C11B 1.357(3) . ?
N1B C2B 1.324(4) . ?
C13A C11A 1.441(3) . ?
C13A C14A 1.404(3) . ?
C2 C4 1.507(3) . ?
C11A C12A 1.406(3) . ?
C9B H9B 0.9300 . ?
C9B C8B 1.397(4) . ?
C4 C9 1.393(4) . ?
C4 C5 1.393(4) . ?
C13B C11B 1.437(4) . ?
C13B C14B 1.405(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.392(4) . ?
C14A C6A 1.432(4) . ?
C14A C7A 1.402(4) . ?
C12A C5A 1.435(4) . ?
C12A C4A 1.403(4) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.392(4) . ?
C8A C7A 1.369(4) . ?
C11B C12B 1.410(4) . ?
C9A H9A 0.9300 . ?
C10 C9 1.518(4) . ?
C9 C8 1.390(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.342(4) . ?
C14B C7B 1.402(4) . ?
C14B C6B 1.432(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.362(4) . ?
C6A H6A 0.9300 . ?
C4A H4A 0.9300 . ?
C8B H8B 0.9300 . ?
C8B C7B 1.353(4) . ?
C7A H7A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.379(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.390(4) . ?
C7B H7B 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C12B C5B 1.434(5) . ?
C12B C4B 1.391(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(5) . ?
C7 H7 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.354(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.334(5) . ?
C4B H4B 0.9300 . ?
C6B H6B 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 N10A 87.85(7) . . ?
O1 Mn1 N1A 159.81(7) . . ?
O1 Mn1 N10B 93.30(7) . . ?
O1 Mn1 N1B 89.64(8) . . ?
O3 Mn1 O1 103.03(7) 2_666 . ?
O3 Mn1 N10A 101.71(7) 2_666 . ?
O3 Mn1 N1A 87.10(7) 2_666 . ?
O3 Mn1 N10B 98.58(7) 2_666 . ?
O3 Mn1 N1B 164.68(8) 2_666 . ?
N10A Mn1 N1A 72.88(7) . . ?
N10A Mn1 N1B 87.17(8) . . ?
N1A Mn1 N1B 83.59(7) . . ?
N10B Mn1 N10A 158.87(7) . . ?
N10B Mn1 N1A 102.51(7) . . ?
N10B Mn1 N1B 71.75(7) . . ?
C2 O1 Mn1 137.55(17) . . ?
C2 O3 Mn1 145.74(16) . 2_666 ?
C13A N10A Mn1 116.12(15) . . ?
C9A N10A Mn1 126.02(16) . . ?
C9A N10A C13A 117.8(2) . . ?
H1WA O1W H1WB 104.5 . . ?
C11A N1A Mn1 115.04(16) . . ?
C2A N1A Mn1 126.87(17) . . ?
C2A N1A C11A 118.0(2) . . ?
C9B N10B Mn1 123.71(17) . . ?
C9B N10B C13B 118.2(2) . . ?
C13B N10B Mn1 117.88(16) . . ?
C11B N1B Mn1 114.20(16) . . ?
C2B N1B Mn1 128.3(2) . . ?
C2B N1B C11B 117.4(2) . . ?
N10A C13A C11A 117.7(2) . . ?
N10A C13A C14A 122.7(2) . . ?
C14A C13A C11A 119.6(2) . . ?
O1 C2 C4 116.8(2) . . ?
O3 C2 O1 125.9(2) . . ?
O3 C2 C4 117.2(2) . . ?
N1A C11A C13A 117.8(2) . . ?
N1A C11A C12A 122.6(2) . . ?
C12A C11A C13A 119.6(2) . . ?
N10B C9B H9B 118.5 . . ?
N10B C9B C8B 123.0(3) . . ?
C8B C9B H9B 118.5 . . ?
C9 C4 C2 122.8(2) . . ?
C5 C4 C2 117.4(2) . . ?
C5 C4 C9 119.8(2) . . ?
N10B C13B C11B 118.0(2) . . ?
N10B C13B C14B 122.3(2) . . ?
C14B C13B C11B 119.7(2) . . ?
N1A C2A H2A 118.6 . . ?
N1A C2A C3A 122.8(3) . . ?
C3A C2A H2A 118.6 . . ?
C13A C14A C6A 119.2(2) . . ?
C7A C14A C13A 117.5(2) . . ?
C7A C14A C6A 123.3(2) . . ?
C11A C12A C5A 119.0(2) . . ?
C4A C12A C11A 117.5(2) . . ?
C4A C12A C5A 123.4(2) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
C7A C8A C9A 119.2(3) . . ?
N1B C11B C13B 118.1(2) . . ?
N1B C11B C12B 122.2(3) . . ?
C12B C11B C13B 119.7(3) . . ?
N10A C9A C8A 123.5(2) . . ?
N10A C9A H9A 118.3 . . ?
C8A C9A H9A 118.3 . . ?
O11 C10 C9 115.9(2) . . ?
O12 C10 O11 126.2(3) . . ?
O12 C10 C9 117.9(2) . . ?
C4 C9 C10 122.4(2) . . ?
C8 C9 C4 118.3(3) . . ?
C8 C9 C10 119.2(2) . . ?
C12A C5A H5A 119.3 . . ?
C6A C5A C12A 121.3(2) . . ?
C6A C5A H5A 119.3 . . ?
C13B C14B C6B 119.0(3) . . ?
C7B C14B C13B 117.2(3) . . ?
C7B C14B C6B 123.8(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.8(3) . . ?
C4A C3A H3A 120.1 . . ?
C14A C6A H6A 119.4 . . ?
C5A C6A C14A 121.2(2) . . ?
C5A C6A H6A 119.4 . . ?
C12A C4A H4A 120.4 . . ?
C3A C4A C12A 119.2(3) . . ?
C3A C4A H4A 120.4 . . ?
C9B C8B H8B 120.6 . . ?
C7B C8B C9B 118.9(3) . . ?
C7B C8B H8B 120.6 . . ?
C14A C7A H7A 120.3 . . ?
C8A C7A C14A 119.4(2) . . ?
C8A C7A H7A 120.3 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
N1B C2B H2B 118.2 . . ?
N1B C2B C3B 123.7(3) . . ?
C3B C2B H2B 118.2 . . ?
C14B C7B H7B 119.8 . . ?
C8B C7B C14B 120.4(3) . . ?
C8B C7B H7B 119.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C11B C12B C5B 118.6(3) . . ?
C4B C12B C11B 118.0(3) . . ?
C4B C12B C5B 123.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B C2B 119.2(3) . . ?
C4B C3B H3B 120.4 . . ?
C12B C5B H5B 119.2 . . ?
C6B C5B C12B 121.7(3) . . ?
C6B C5B H5B 119.2 . . ?
C12B C4B H4B 120.2 . . ?
C3B C4B C12B 119.6(3) . . ?
C3B C4B H4B 120.2 . . ?
C14B C6B H6B 119.3 . . ?
C5B C6B C14B 121.3(3) . . ?
C5B C6B H6B 119.3 . . ?

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
O1W H1WA O11 0.87 1.89 2.764(3) 178.4 2_766 yes
O1W H1WB O11 0.87 2.08 2.953(3) 177.3 . yes
C9A H9A O1W 0.93 2.49 3.196(3) 133.3 . yes
C4A H4A O12 0.93 2.46 3.193(3) 135.3 1_465 yes
C4B H4B O1W 0.93 2.26 3.176(4) 170.2 2_667 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
Mn1 O1 C2 O3 53.3(4) . . . . ?
Mn1 O1 C2 C4 -123.3(2) . . . . ?
Mn1 O3 C2 O1 23.1(5) 2_666 . . . ?
Mn1 O3 C2 C4 -160.4(2) 2_666 . . . ?
Mn1 N10A C13A C11A -4.1(3) . . . . ?
Mn1 N10A C13A C14A 176.41(18) . . . . ?
Mn1 N10A C9A C8A -176.9(2) . . . . ?
Mn1 N1A C11A C13A 6.2(3) . . . . ?
Mn1 N1A C11A C12A -174.81(18) . . . . ?
Mn1 N1A C2A C3A 175.1(2) . . . . ?
Mn1 N10B C9B C8B 175.54(19) . . . . ?
Mn1 N10B C13B C11B 2.1(3) . . . . ?
Mn1 N10B C13B C14B -176.8(2) . . . . ?
Mn1 N1B C11B C13B 0.0(3) . . . . ?
Mn1 N1B C11B C12B 178.4(2) . . . . ?
Mn1 N1B C2B C3B -178.7(3) . . . . ?
O1 C2 C4 C9 -119.8(3) . . . . ?
O1 C2 C4 C5 62.8(3) . . . . ?
O3 C2 C4 C9 63.4(3) . . . . ?
O3 C2 C4 C5 -114.0(3) . . . . ?
O11 C10 C9 C4 33.4(3) . . . . ?
O11 C10 C9 C8 -143.8(3) . . . . ?
N10A C13A C11A N1A -1.5(3) . . . . ?
N10A C13A C11A C12A 179.5(2) . . . . ?
N10A C13A C14A C6A 180.0(2) . . . . ?
N10A C13A C14A C7A 0.9(4) . . . . ?
N1A C11A C12A C5A -178.3(2) . . . . ?
N1A C11A C12A C4A -0.9(4) . . . . ?
N1A C2A C3A C4A -0.4(4) . . . . ?
N10B C9B C8B C7B 0.8(4) . . . . ?
N10B C13B C11B N1B -1.4(4) . . . . ?
N10B C13B C11B C12B -179.8(2) . . . . ?
N10B C13B C14B C7B 1.0(4) . . . . ?
N10B C13B C14B C6B -179.5(3) . . . . ?
O12 C10 C9 C4 -148.4(3) . . . . ?
O12 C10 C9 C8 34.5(4) . . . . ?
N1B C11B C12B C5B -179.1(3) . . . . ?
N1B C11B C12B C4B 0.4(4) . . . . ?
N1B C2B C3B C4B 0.7(6) . . . . ?
C13A N10A C9A C8A -0.4(4) . . . . ?
C13A C11A C12A C5A 0.7(4) . . . . ?
C13A C11A C12A C4A 178.0(2) . . . . ?
C13A C14A C6A C5A 0.4(4) . . . . ?
C13A C14A C7A C8A -0.6(4) . . . . ?
C2 C4 C9 C10 5.9(4) . . . . ?
C2 C4 C9 C8 -176.9(2) . . . . ?
C2 C4 C5 C6 178.4(3) . . . . ?
C11A N1A C2A C3A -1.9(4) . . . . ?
C11A C13A C14A C6A 0.5(4) . . . . ?
C11A C13A C14A C7A -178.6(2) . . . . ?
C11A C12A C5A C6A 0.2(4) . . . . ?
C11A C12A C4A C3A -1.4(4) . . . . ?
C9B N10B C13B C11B 177.4(2) . . . . ?
C9B N10B C13B C14B -1.4(4) . . . . ?
C9B C8B C7B C14B -1.3(4) . . . . ?
C4 C9 C8 C7 -1.6(4) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C13B N10B C9B C8B 0.5(4) . . . . ?
C13B C11B C12B C5B -0.7(4) . . . . ?
C13B C11B C12B C4B 178.8(3) . . . . ?
C13B C14B C7B C8B 0.4(4) . . . . ?
C13B C14B C6B C5B -0.8(5) . . . . ?
C2A N1A C11A C13A -176.4(2) . . . . ?
C2A N1A C11A C12A 2.6(4) . . . . ?
C2A C3A C4A C12A 2.1(5) . . . . ?
C14A C13A C11A N1A 178.0(2) . . . . ?
C14A C13A C11A C12A -1.0(3) . . . . ?
C12A C5A C6A C14A -0.7(4) . . . . ?
C11B N1B C2B C3B -0.6(5) . . . . ?
C11B C13B C14B C7B -177.8(3) . . . . ?
C11B C13B C14B C6B 1.7(4) . . . . ?
C11B C12B C5B C6B 1.6(6) . . . . ?
C11B C12B C4B C3B -0.3(5) . . . . ?
C9A N10A C13A C11A 179.1(2) . . . . ?
C9A N10A C13A C14A -0.4(4) . . . . ?
C9A C8A C7A C14A -0.1(4) . . . . ?
C10 C9 C8 C7 175.7(3) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C9 C8 C7 C6 1.5(5) . . . . ?
C5A C12A C4A C3A 175.8(3) . . . . ?
C14B C13B C11B N1B 177.5(2) . . . . ?
C14B C13B C11B C12B -0.9(4) . . . . ?
C6A C14A C7A C8A -179.6(3) . . . . ?
C4A C12A C5A C6A -177.0(3) . . . . ?
C7A C14A C6A C5A 179.4(3) . . . . ?
C7A C8A C9A N10A 0.7(5) . . . . ?
C2B N1B C11B C13B -178.3(3) . . . . ?
C2B N1B C11B C12B 0.0(4) . . . . ?
C2B C3B C4B C12B -0.2(6) . . . . ?
C7B C14B C6B C5B 178.7(4) . . . . ?
C5 C4 C9 C10 -176.8(2) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C12B C5B C6B C14B -0.9(6) . . . . ?
C5B C12B C4B C3B 179.1(4) . . . . ?
C4B C12B C5B C6B -177.8(4) . . . . ?
C6B C14B C7B C8B -179.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 77.0 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'cryoloop, covered with Parabar 10320 (formerly known as Paratone)'
_olex2_submission_special_instructions 'No special instructions were received'
