# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2207891'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Mn N4 O8, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C34 H32 Cl2 Mn N4 O18'
_chemical_formula_weight         910.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5798(16)
_cell_length_b                   10.5896(6)
_cell_length_c                   18.9921(10)
_cell_angle_alpha                90
_cell_angle_beta                 126.041(7)
_cell_angle_gamma                90
_cell_volume                     3672.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    3244
_cell_measurement_theta_min      2.6380
_cell_measurement_theta_max      28.5680
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.80465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3032
_reflns_number_total             3819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.097
_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)+(0.0516P)²+12.2285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H17A-H17A_$1
 2.2 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
3.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.27443(7) 0.250000 0.0158(2) Uani 1 2 d S T P . .
N1 N 0.60509(15) 0.3780(3) 0.34057(17) 0.0206(6) Uani 1 1 d . . . . .
N2 N 0.55286(15) 0.1879(3) 0.38116(17) 0.0196(6) Uani 1 1 d . . . . .
O1 O 0.42541(13) 0.1007(2) 0.24886(14) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.42828(14) -0.0560(2) 0.33088(16) 0.0267(6) Uani 1 1 d . . . . .
O3 O 0.52703(13) 0.4301(2) 0.17321(15) 0.0246(6) Uani 1 1 d . . . . .
O4 O 0.60295(15) 0.5885(2) 0.19665(18) 0.0340(7) Uani 1 1 d . . . . .
O5 O 0.41412(18) 0.2461(4) 0.4226(2) 0.0646(11) Uani 1 1 d . . . . .
O6 O 0.3028(2) 0.1527(3) 0.3139(2) 0.0633(11) Uani 1 1 d . . . . .
O7 O 0.32092(15) 0.3670(3) 0.30523(18) 0.0390(7) Uani 1 1 d . . . . .
O8 O 0.3059(2) 0.2909(4) 0.4089(2) 0.0656(11) Uani 1 1 d . . . . .
O9 O 0.3647(3) 0.2051(4) 0.5765(3) 0.0805(13) Uani 1 1 d . . . . .
H9 H 0.348758 0.228139 0.525872 0.121 Uiso 1 1 calc R U . . .
C1 C 0.5629(3) 0.6038(4) 0.1024(3) 0.0480(12) Uani 1 1 d . . . . .
H1A H 0.575722 0.534809 0.079268 0.072 Uiso 1 1 calc R U . . .
H1B H 0.576050 0.684734 0.090082 0.072 Uiso 1 1 calc R U . . .
H1C H 0.510129 0.601980 0.074875 0.072 Uiso 1 1 calc R U . . .
C2 C 0.58129(19) 0.4939(3) 0.2216(2) 0.0236(8) Uani 1 1 d . . . . .
C3 C 0.62952(19) 0.4720(3) 0.3181(2) 0.0242(8) Uani 1 1 d . . . . .
C4 C 0.6924(2) 0.5412(4) 0.3793(3) 0.0335(9) Uani 1 1 d . . . . .
H4 H 0.708486 0.608621 0.361355 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7300(2) 0.5099(4) 0.4652(3) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.772117 0.557289 0.507547 0.048 Uiso 1 1 calc R U . . .
C6 C 0.70748(19) 0.4088(4) 0.4917(2) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.64293(18) 0.3457(4) 0.4254(2) 0.0234(8) Uani 1 1 d . . . . .
C8 C 0.61595(19) 0.2408(4) 0.4468(2) 0.0232(8) Uani 1 1 d . . . . .
C9 C 0.6562(2) 0.1933(4) 0.5333(2) 0.0323(10) Uani 1 1 d . . . . .
C10 C 0.7213(2) 0.2603(5) 0.5989(2) 0.0407(11) Uani 1 1 d . . . . .
H10 H 0.748248 0.232167 0.657618 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7453(2) 0.3615(5) 0.5798(2) 0.0418(12) Uani 1 1 d . . . . .
H11 H 0.788403 0.403367 0.625495 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6291(2) 0.0851(4) 0.5469(2) 0.0344(10) Uani 1 1 d . . . . .
H12 H 0.655043 0.048741 0.603410 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5649(2) 0.0304(4) 0.4792(2) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.546716 -0.044406 0.487841 0.036 Uiso 1 1 calc R U . . .
C14 C 0.52725(19) 0.0881(3) 0.3973(2) 0.0228(8) Uani 1 1 d . . . . .
C15 C 0.45472(19) 0.0450(3) 0.3178(2) 0.0223(7) Uani 1 1 d . . . . .
C16 C 0.3567(2) -0.0998(3) 0.2557(2) 0.0301(9) Uani 1 1 d . . . . .
H16A H 0.319106 -0.037572 0.241848 0.045 Uiso 1 1 calc R U . . .
H16B H 0.344953 -0.180937 0.269566 0.045 Uiso 1 1 calc R U . . .
H16C H 0.358171 -0.110058 0.205484 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4331(3) 0.2571(6) 0.6354(4) 0.080(2) Uani 1 1 d . . . . .
H17A H 0.442704 0.262311 0.692816 0.120 Uiso 1 1 calc DR U . . .
H17B H 0.434821 0.341964 0.616096 0.120 Uiso 1 1 calc R U . . .
H17C H 0.470433 0.203914 0.639210 0.120 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33725(5) 0.26539(9) 0.36346(6) 0.0280(2) 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
Mn1 N1 2.234(3) . ?
Mn1 N1 2.233(3) 2_655 ?
Mn1 N2 2.230(3) . ?
Mn1 N2 2.230(3) 2_655 ?
Mn1 O1 2.485(2) . ?
Mn1 O1 2.485(2) 2_655 ?
Mn1 O3 2.503(2) 2_655 ?
Mn1 O3 2.503(2) . ?
N1 C3 1.325(5) . ?
N1 C7 1.351(4) . ?
N2 C8 1.345(4) . ?
N2 C14 1.324(5) . ?
O1 C15 1.218(4) . ?
O2 C15 1.317(4) . ?
O2 C16 1.467(4) . ?
O3 C2 1.215(4) . ?
O4 C1 1.463(5) . ?
O4 C2 1.319(4) . ?
O5 Cl1 1.422(3) . ?
O6 Cl1 1.433(3) . ?
O7 Cl1 1.427(3) . ?
O8 Cl1 1.429(3) . ?
O9 H9 0.8400 . ?
O9 C17 1.382(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.500(5) . ?
C3 C4 1.401(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 C7 1.413(5) . ?
C6 C11 1.448(6) . ?
C7 C8 1.435(5) . ?
C8 C9 1.422(5) . ?
C9 C10 1.437(6) . ?
C9 C12 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.344(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(5) . ?
C14 C15 1.503(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 121.19(15) 2_655 . ?
N1 Mn1 O1 141.03(9) . . ?
N1 Mn1 O1 87.09(9) . 2_655 ?
N1 Mn1 O1 87.09(9) 2_655 . ?
N1 Mn1 O1 141.03(9) 2_655 2_655 ?
N1 Mn1 O3 74.97(9) . 2_655 ?
N1 Mn1 O3 67.21(9) 2_655 2_655 ?
N1 Mn1 O3 74.97(9) 2_655 . ?
N1 Mn1 O3 67.21(9) . . ?
N2 Mn1 N1 73.36(10) 2_655 2_655 ?
N2 Mn1 N1 133.64(9) . 2_655 ?
N2 Mn1 N1 73.35(10) . . ?
N2 Mn1 N1 133.63(9) 2_655 . ?
N2 Mn1 N2 131.46(15) 2_655 . ?
N2 Mn1 O1 67.67(9) . . ?
N2 Mn1 O1 76.79(9) . 2_655 ?
N2 Mn1 O1 76.79(9) 2_655 . ?
N2 Mn1 O1 67.67(9) 2_655 2_655 ?
N2 Mn1 O3 140.17(9) . . ?
N2 Mn1 O3 76.91(9) 2_655 . ?
N2 Mn1 O3 76.91(9) . 2_655 ?
N2 Mn1 O3 140.17(9) 2_655 2_655 ?
O1 Mn1 O1 84.53(11) . 2_655 ?
O1 Mn1 O3 151.49(7) 2_655 2_655 ?
O1 Mn1 O3 151.48(7) . . ?
O1 Mn1 O3 95.52(8) . 2_655 ?
O1 Mn1 O3 95.52(8) 2_655 . ?
O3 Mn1 O3 97.60(11) 2_655 . ?
C3 N1 Mn1 125.2(2) . . ?
C3 N1 C7 118.9(3) . . ?
C7 N1 Mn1 115.7(2) . . ?
C8 N2 Mn1 116.3(2) . . ?
C14 N2 Mn1 124.5(2) . . ?
C14 N2 C8 119.2(3) . . ?
C15 O1 Mn1 114.4(2) . . ?
C15 O2 C16 115.8(3) . . ?
C2 O3 Mn1 114.1(2) . . ?
C2 O4 C1 115.5(3) . . ?
C17 O9 H9 109.5 . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O4 124.9(3) . . ?
O3 C2 C3 121.5(3) . . ?
O4 C2 C3 113.6(3) . . ?
N1 C3 C2 111.7(3) . . ?
N1 C3 C4 122.5(3) . . ?
C4 C3 C2 125.9(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 116.3(4) . . ?
C5 C6 C11 126.0(4) . . ?
C7 C6 C11 117.7(4) . . ?
N1 C7 C6 122.7(4) . . ?
N1 C7 C8 117.2(3) . . ?
C6 C7 C8 120.0(3) . . ?
N2 C8 C7 117.0(3) . . ?
N2 C8 C9 122.1(4) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 117.3(4) . . ?
C12 C9 C8 117.0(4) . . ?
C12 C9 C10 125.6(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C9 C12 H12 119.7 . . ?
C13 C12 C9 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(4) . . ?
C14 C13 H13 120.9 . . ?
N2 C14 C13 122.9(4) . . ?
N2 C14 C15 112.2(3) . . ?
C13 C14 C15 125.0(3) . . ?
O1 C15 O2 125.2(3) . . ?
O1 C15 C14 120.9(3) . . ?
O2 C15 C14 113.9(3) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 Cl1 O6 109.8(2) . . ?
O5 Cl1 O7 111.07(18) . . ?
O5 Cl1 O8 111.0(2) . . ?
O7 Cl1 O6 109.02(18) . . ?
O7 Cl1 O8 109.4(2) . . ?
O8 Cl1 O6 106.5(2) . . ?

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 N1 C3 C2 -5.4(4) . . . . ?
Mn1 N1 C3 C4 173.7(3) . . . . ?
Mn1 N1 C7 C6 -175.1(3) . . . . ?
Mn1 N1 C7 C8 6.3(4) . . . . ?
Mn1 N2 C8 C7 -0.8(4) . . . . ?
Mn1 N2 C8 C9 -178.6(2) . . . . ?
Mn1 N2 C14 C13 174.9(2) . . . . ?
Mn1 N2 C14 C15 -4.5(4) . . . . ?
Mn1 O1 C15 O2 -174.5(2) . . . . ?
Mn1 O1 C15 C14 4.8(4) . . . . ?
Mn1 O3 C2 O4 -174.3(3) . . . . ?
Mn1 O3 C2 C3 4.2(4) . . . . ?
N1 C3 C4 C5 0.4(5) . . . . ?
N1 C7 C8 N2 -3.7(4) . . . . ?
N1 C7 C8 C9 174.1(3) . . . . ?
N2 C8 C9 C10 -177.6(3) . . . . ?
N2 C8 C9 C12 2.7(5) . . . . ?
N2 C14 C15 O1 -0.9(4) . . . . ?
N2 C14 C15 O2 178.5(3) . . . . ?
O3 C2 C3 N1 0.1(5) . . . . ?
O3 C2 C3 C4 -179.0(3) . . . . ?
O4 C2 C3 N1 178.8(3) . . . . ?
O4 C2 C3 C4 -0.3(5) . . . . ?
C1 O4 C2 O3 -8.5(5) . . . . ?
C1 O4 C2 C3 172.9(3) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C3 N1 C7 C6 0.5(5) . . . . ?
C3 N1 C7 C8 -178.1(3) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C7 -2.3(5) . . . . ?
C4 C5 C6 C11 175.8(4) . . . . ?
C5 C6 C7 N1 1.3(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C5 C6 C11 C10 -177.1(4) . . . . ?
C6 C7 C8 N2 177.7(3) . . . . ?
C6 C7 C8 C9 -4.6(5) . . . . ?
C7 N1 C3 C2 179.5(3) . . . . ?
C7 N1 C3 C4 -1.4(5) . . . . ?
C7 C6 C11 C10 0.9(5) . . . . ?
C7 C8 C9 C10 4.8(5) . . . . ?
C7 C8 C9 C12 -174.9(3) . . . . ?
C8 N2 C14 C13 -3.4(5) . . . . ?
C8 N2 C14 C15 177.2(3) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C8 C9 C12 C13 -1.9(5) . . . . ?
C9 C10 C11 C6 -0.7(6) . . . . ?
C9 C12 C13 C14 -1.4(5) . . . . ?
C10 C9 C12 C13 178.5(3) . . . . ?
C11 C6 C7 N1 -176.9(3) . . . . ?
C11 C6 C7 C8 1.6(5) . . . . ?
C12 C9 C10 C11 177.5(4) . . . . ?
C12 C13 C14 N2 4.2(5) . . . . ?
C12 C13 C14 C15 -176.6(3) . . . . ?
C13 C14 C15 O1 179.8(3) . . . . ?
C13 C14 C15 O2 -0.8(5) . . . . ?
C14 N2 C8 C7 177.6(3) . . . . ?
C14 N2 C8 C9 -0.1(5) . . . . ?
C16 O2 C15 O1 -2.0(5) . . . . ?
C16 O2 C15 C14 178.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn+b_sq
_database_code_depnum_ccdc_archive 'CCDC 2207892'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Mn N4 O8, 2(Cl O4), 0.4[H2O]'
_chemical_formula_sum            'C28 H24 Cl2 Mn N4 O16'
_chemical_formula_weight         798.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'

_cell_length_a                   9.9383(13)
_cell_length_b                   16.4561(16)
_cell_length_c                   10.4468(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1708.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.8370
_cell_measurement_theta_min      3.0610
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  29.00   1.00    6.50    --   11.74 -99.00 120.00   47
  2  ω      6.00  35.00   1.00    6.50    --   11.74-132.00 -73.00   29
  3  ω    -60.00  13.00   1.00    6.50    --   11.74 -77.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0326789000
_diffrn_orient_matrix_UB_12      -0.0180987000
_diffrn_orient_matrix_UB_13      -0.0532382000
_diffrn_orient_matrix_UB_21      0.0429663000
_diffrn_orient_matrix_UB_22      -0.0216443000
_diffrn_orient_matrix_UB_23      0.0421131000
_diffrn_orient_matrix_UB_31      -0.0468214000
_diffrn_orient_matrix_UB_32      -0.0325179000
_diffrn_orient_matrix_UB_33      0.0016184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1322
_reflns_number_total             1780
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+1.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-O1
 3 with sigma of 0.01
 Cl1-O5 = Cl1-O4 = Cl1-O6 = Cl1-O3
 1.42 with sigma of 0.01
 O4_$1-O1
 3 with sigma of 0.01
 O3-O4 \\sim O3-O5 \\sim O3-O6 \\sim O5-O6
 with sigma of 0.04
 Cl1-O3 \\sim Cl1-O4 \\sim Cl1-O5 \\sim Cl1-O6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O3 \\sim O4 \\sim O5 \\sim O6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Cl2 \\sim O7 \\sim O8 \\sim O9 \\sim O10: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl2, O8, O7, O10, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, O3, O4, O5, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{Cl2, O7, O8, O9, O10} sigma for 1-2: 0.02, 1-3: 0.02
as in
{Cl1, O3, O4, O5, O6}
6. Others
 Fixed Sof: Cl1(0.25) O3(0.25) O4(0.25) O5(0.25) O6(0.25) Cl2(0.25) O7(0.25)
 O8(0.25) O9(0.25) O10(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.750000 0.750000 1.000000 0.0320(4) Uani 1 4 d S T P . .
O1 O 0.5926(3) 0.78585(15) 0.8291(2) 0.0426(7) Uani 1 1 d D . . . .
O2 O 0.4513(3) 0.73351(16) 0.6834(3) 0.0481(7) Uani 1 1 d . . . . .
N1 N 0.6577(3) 0.63779(16) 0.9105(3) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.6960(4) 0.5638(2) 0.9515(4) 0.0400(9) Uani 1 1 d . . . . .
C2 C 0.6348(5) 0.4941(2) 0.9039(4) 0.0497(12) Uani 1 1 d . . . . .
H2 H 0.661740 0.443120 0.932567 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5344(5) 0.5009(2) 0.8145(5) 0.0579(14) Uani 1 1 d . . . . .
H3 H 0.491656 0.454560 0.783669 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4968(4) 0.5768(3) 0.7701(4) 0.0489(11) Uani 1 1 d . . . . .
H4 H 0.429495 0.582837 0.708956 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5631(4) 0.6433(2) 0.8201(4) 0.0389(9) Uani 1 1 d . . . . .
C6 C 0.5370(4) 0.7285(2) 0.7797(3) 0.0379(9) Uani 1 1 d . . . . .
C7 C 0.4184(5) 0.8148(3) 0.6424(4) 0.0567(12) Uani 1 1 d . . . . .
H7A H 0.361756 0.812333 0.568058 0.085 Uiso 1 1 calc R U . . .
H7B H 0.499616 0.843596 0.621849 0.085 Uiso 1 1 calc R U . . .
H7C H 0.371956 0.842662 0.709982 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.250(2) 0.7466(6) 0.9994(17) 0.0373(8) Uani 0.25 1 d D U P A -1
O3 O 0.3561(18) 0.8045(12) 1.000(2) 0.080(5) Uani 0.25 1 d D U P A -1
O4 O 0.1290(18) 0.7905(14) 0.982(2) 0.088(6) Uani 0.25 1 d D U P A -1
O5 O 0.258(3) 0.7056(14) 1.119(2) 0.061(5) Uani 0.25 1 d D U P A -1
O6 O 0.266(3) 0.6895(13) 0.899(2) 0.065(5) Uani 0.25 1 d D U P A -1
Cl2 Cl 0.7693(9) 0.5248(2) 0.5038(14) 0.0378(17) Uani 0.25 1 d D U P B -1
O7 O 0.6797(11) 0.4614(7) 0.5174(11) 0.056(3) Uani 0.25 1 d D U P B -1
O8 O 0.8966(11) 0.4921(8) 0.4728(10) 0.057(3) Uani 0.25 1 d D U P B -1
O9 O 0.778(2) 0.5618(9) 0.6257(12) 0.049(3) Uani 0.25 1 d D U P B -1
O10 O 0.726(2) 0.5820(10) 0.4116(13) 0.070(5) Uani 0.25 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.446(2) 3_657 ?
Mn1 O1 2.446(2) 4_567 ?
Mn1 O1 2.446(2) 2_665 ?
Mn1 O1 2.446(2) . ?
Mn1 N1 2.264(3) . ?
Mn1 N1 2.264(3) 3_657 ?
Mn1 N1 2.264(3) 4_567 ?
Mn1 N1 2.264(3) 2_665 ?
O1 C6 1.208(4) . ?
O2 C6 1.321(5) . ?
O2 C7 1.442(5) . ?
N1 C1 1.346(4) . ?
N1 C5 1.335(5) . ?
C1 C1 1.476(8) 3_657 ?
C1 C2 1.391(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C6 1.488(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Cl1 O3 1.418(8) . ?
Cl1 O4 1.417(8) . ?
Cl1 O5 1.417(8) . ?
Cl1 O6 1.421(8) . ?
Cl2 O7 1.379(10) . ?
Cl2 O8 1.412(11) . ?
Cl2 O9 1.415(11) . ?
Cl2 O10 1.412(11) . ?

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 100.49(12) 3_657 2_665 ?
O1 Mn1 O1 152.09(11) 2_665 4_567 ?
O1 Mn1 O1 86.23(12) 3_657 4_567 ?
O1 Mn1 O1 152.09(11) 3_657 . ?
O1 Mn1 O1 100.49(12) 4_567 . ?
O1 Mn1 O1 86.23(12) 2_665 . ?
N1 Mn1 O1 68.66(10) 2_665 2_665 ?
N1 Mn1 O1 68.66(10) . . ?
N1 Mn1 O1 139.23(10) 4_567 2_665 ?
N1 Mn1 O1 81.12(9) 3_657 2_665 ?
N1 Mn1 O1 76.17(9) 2_665 . ?
N1 Mn1 O1 139.23(10) . 3_657 ?
N1 Mn1 O1 76.17(9) . 2_665 ?
N1 Mn1 O1 76.17(9) 4_567 3_657 ?
N1 Mn1 O1 81.12(9) 4_567 . ?
N1 Mn1 O1 81.12(9) 2_665 3_657 ?
N1 Mn1 O1 139.23(10) 3_657 . ?
N1 Mn1 O1 76.17(9) 3_657 4_567 ?
N1 Mn1 O1 68.66(10) 3_657 3_657 ?
N1 Mn1 O1 81.12(9) . 4_567 ?
N1 Mn1 O1 139.23(10) 2_665 4_567 ?
N1 Mn1 O1 68.66(10) 4_567 4_567 ?
N1 Mn1 N1 70.70(16) . 3_657 ?
N1 Mn1 N1 70.70(16) 4_567 2_665 ?
N1 Mn1 N1 132.20(15) . 4_567 ?
N1 Mn1 N1 131.21(14) 4_567 3_657 ?
N1 Mn1 N1 132.20(15) 2_665 3_657 ?
N1 Mn1 N1 131.21(14) . 2_665 ?
C6 O1 Mn1 114.6(2) . . ?
C6 O2 C7 115.4(3) . . ?
C1 N1 Mn1 119.5(3) . . ?
C5 N1 Mn1 121.5(2) . . ?
C5 N1 C1 119.1(3) . . ?
N1 C1 C1 115.1(2) . 3_657 ?
N1 C1 C2 120.6(4) . . ?
C2 C1 C1 124.3(3) . 3_657 ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 C6 112.8(3) . . ?
C4 C5 C6 123.8(4) . . ?
O1 C6 O2 124.9(4) . . ?
O1 C6 C5 122.3(4) . . ?
O2 C6 C5 112.8(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 Cl1 O6 111.6(13) . . ?
O4 Cl1 O3 106.8(9) . . ?
O4 Cl1 O5 113.4(14) . . ?
O4 Cl1 O6 109.6(14) . . ?
O5 Cl1 O3 106.1(11) . . ?
O5 Cl1 O6 109.3(9) . . ?
O7 Cl2 O8 108.4(9) . . ?
O7 Cl2 O9 105.9(12) . . ?
O7 Cl2 O10 112.3(12) . . ?
O8 Cl2 O9 108.3(10) . . ?
O8 Cl2 O10 111.6(13) . . ?
O10 Cl2 O9 110.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C6 O2 -177.9(3) . . . . ?
Mn1 O1 C6 C5 -0.1(4) . . . . ?
Mn1 N1 C1 C1 -3.7(5) . . . 3_657 ?
Mn1 N1 C1 C2 175.9(3) . . . . ?
Mn1 N1 C5 C4 -174.8(3) . . . . ?
Mn1 N1 C5 C6 5.1(4) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
N1 C5 C6 O1 -3.1(5) . . . . ?
N1 C5 C6 O2 175.0(3) . . . . ?
C1 N1 C5 C4 3.3(5) . . . . ?
C1 N1 C5 C6 -176.8(3) . . . . ?
C1 C1 C2 C3 179.5(4) 3_657 . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 N1 -1.9(5) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 O1 176.8(3) . . . . ?
C4 C5 C6 O2 -5.1(5) . . . . ?
C5 N1 C1 C1 178.2(4) . . . 3_657 ?
C5 N1 C1 C2 -2.2(5) . . . . ?
C7 O2 C6 O1 -3.9(6) . . . . ?
C7 O2 C6 C5 178.1(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 8 electrons were 
found in a volume of 52Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[H2O] per Asymmetric Unit 
which account for 8 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.500 26 4 '0.4 H2O'
2 0.750 0.750 0.500 26 4 '0.4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.101
_oxdiff_exptl_absorpt_empirical_full_min 0.918
####################################################################### 
# 
# 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_1234
_database_code_depnum_ccdc_archive 'CCDC 2207894'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 Mn N8 O4, 2(Cl O4), H2 O'
_chemical_formula_sum            'C44 H54 Cl2 Mn N8 O13'
_chemical_formula_weight         1028.79
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.8971(2)
_cell_length_b                   21.2744(3)
_cell_length_c                   16.6480(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.152(2)
_cell_angle_gamma                90
_cell_volume                     4727.74(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    11448
_cell_measurement_theta_min      4.1450
_cell_measurement_theta_max      73.3930
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.536
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8189
_reflns_number_total             9288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     1764
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+3.4031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C42(H42A,H42B), C43(H43A,H43B), C26(H26A,H26B), C25(H25A,
 H25B), C4(H4A,H4B), C41(H41A,H41B), C19(H19A,H19B), C21(H21A,H21B), C2(H2A,
 H2B), C24(H24A,H24B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), N3(H3), C35(H35), C7(H7), N7(H7A), C36(H36), C29(H29),
 C38(H38), C37(H37), C16(H16), C13(H13), C15(H15), C8(H8A), C14(H14), C30(H30)
3.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50675(2) 0.20589(2) 0.88761(2) 0.01103(8) Uani 1 1 d . U . . .
Cl2 Cl 0.02139(4) 0.09836(2) 0.90580(3) 0.01697(10) Uani 1 1 d . U . . .
O1 O 0.40556(11) 0.29169(7) 0.90410(8) 0.0159(3) Uani 1 1 d . U . . .
O3 O 0.62581(10) 0.27589(7) 0.86042(8) 0.0154(3) Uani 1 1 d . U . . .
O4 O 0.43549(11) 0.13996(7) 0.97051(9) 0.0178(3) Uani 1 1 d . U . . .
N4 N 0.71313(13) 0.08297(9) 0.79997(11) 0.0188(4) Uani 1 1 d . U . . .
H4 H 0.774171 0.069880 0.825037 0.023 Uiso 1 1 calc R U . . .
N5 N 0.36312(12) 0.15398(8) 0.81084(10) 0.0122(3) Uani 1 1 d . U . . .
N2 N 0.55193(12) 0.24485(8) 1.02255(10) 0.0115(3) Uani 1 1 d . U . . .
C34 C 0.36313(15) 0.21870(9) 0.60735(12) 0.0139(4) Uani 1 1 d . U . . .
N6 N 0.46492(12) 0.23646(8) 0.74935(10) 0.0116(3) Uani 1 1 d . U . . .
N8 N 0.30405(13) 0.08280(9) 0.98354(11) 0.0187(4) Uani 1 1 d . U . . .
H8 H 0.250269 0.061022 0.958391 0.022 Uiso 1 1 calc R U . . .
N3 N 0.38896(13) 0.37572(8) 0.98238(10) 0.0152(3) Uani 1 1 d . U . . .
H3 H 0.403233 0.392452 1.032669 0.018 Uiso 1 1 calc R U . . .
N1 N 0.64859(12) 0.15517(8) 0.96890(10) 0.0124(3) Uani 1 1 d . U . . .
C5 C 0.65656(15) 0.10721(9) 0.84480(12) 0.0151(4) Uani 1 1 d . U . . .
O10 O 0.08885(12) 0.04748(8) 0.94195(12) 0.0324(4) Uani 1 1 d . U . . .
C35 C 0.28119(15) 0.18410(9) 0.55377(12) 0.0149(4) Uani 1 1 d . U . . .
H35 H 0.260885 0.192967 0.495552 0.018 Uiso 1 1 calc R U . . .
C27 C 0.35572(15) 0.11211(9) 0.93837(12) 0.0146(4) Uani 1 1 d . U . . .
C31 C 0.25808(14) 0.12581(9) 0.67328(12) 0.0140(4) Uani 1 1 d . U . . .
C20 C 0.27610(15) 0.46660(9) 0.94018(12) 0.0163(4) Uani 1 1 d . U . . .
H20A H 0.240984 0.491492 0.890416 0.020 Uiso 1 1 calc R U . . .
H20B H 0.330161 0.493170 0.975206 0.020 Uiso 1 1 calc R U . . .
C7 C 0.77894(15) 0.07784(9) 0.98917(13) 0.0161(4) Uani 1 1 d . U . . .
H7 H 0.814247 0.048359 0.965203 0.019 Uiso 1 1 calc R U . . .
C6 C 0.69930(15) 0.11310(9) 0.93818(12) 0.0142(4) Uani 1 1 d . U . . .
C28 C 0.31484(14) 0.11264(9) 0.84461(12) 0.0141(4) Uani 1 1 d . U . . .
N7 N 0.66502(13) 0.34475(8) 0.77011(10) 0.0152(3) Uani 1 1 d . U . . .
H7A H 0.646769 0.361179 0.719614 0.018 Uiso 1 1 calc R U . . .
C11 C 0.62102(14) 0.21322(9) 1.08143(12) 0.0124(4) Uani 1 1 d . U . . .
C36 C 0.23220(14) 0.13892(9) 0.58485(12) 0.0147(4) Uani 1 1 d . U . . .
H36 H 0.180116 0.115632 0.547716 0.018 Uiso 1 1 calc R U . . .
C29 C 0.23656(15) 0.07512(9) 0.79656(13) 0.0159(4) Uani 1 1 d . U . . .
H29 H 0.203654 0.045641 0.822699 0.019 Uiso 1 1 calc R U . . .
C12 C 0.64348(15) 0.22660(9) 1.16748(12) 0.0137(4) Uani 1 1 d . U . . .
C39 C 0.51872(14) 0.27850(9) 0.72182(12) 0.0129(4) Uani 1 1 d . U . . .
C17 C 0.50204(14) 0.29121(9) 1.04575(12) 0.0125(4) Uani 1 1 d . U . . .
C38 C 0.49738(15) 0.29451(9) 0.63655(12) 0.0149(4) Uani 1 1 d . U . . .
H38 H 0.536225 0.325313 0.618428 0.018 Uiso 1 1 calc R U . . .
O12 O -0.06749(13) 0.07169(9) 0.85120(12) 0.0376(4) Uani 1 1 d . U . . .
C37 C 0.41913(15) 0.26473(9) 0.57974(12) 0.0151(4) Uani 1 1 d . U . . .
H37 H 0.403177 0.275335 0.522100 0.018 Uiso 1 1 calc R U . . .
C33 C 0.38987(14) 0.20715(9) 0.69419(11) 0.0115(4) Uani 1 1 d . U . . .
C9 C 0.75239(14) 0.13162(9) 1.10908(12) 0.0142(4) Uani 1 1 d . U . . .
C40 C 0.60772(15) 0.30100(9) 0.79034(12) 0.0131(4) Uani 1 1 d . U . . .
C16 C 0.51844(15) 0.30837(9) 1.13042(12) 0.0146(4) Uani 1 1 d . U . . .
H16 H 0.481701 0.341893 1.145414 0.018 Uiso 1 1 calc R U . . .
C10 C 0.67511(14) 0.16492(9) 1.05197(12) 0.0128(4) Uani 1 1 d . U . . .
C32 C 0.33581(14) 0.16077(9) 0.72713(12) 0.0132(4) Uani 1 1 d . U . . .
C13 C 0.72278(15) 0.19182(10) 1.22427(12) 0.0157(4) Uani 1 1 d . U . . .
H13 H 0.739271 0.200711 1.282431 0.019 Uiso 1 1 calc R U . . .
C15 C 0.58880(15) 0.27564(10) 1.19128(12) 0.0157(4) Uani 1 1 d . U . . .
H15 H 0.600189 0.286126 1.248641 0.019 Uiso 1 1 calc R U . . .
C42 C 0.84423(15) 0.32114(10) 0.83593(13) 0.0186(4) Uani 1 1 d . U . . .
H42A H 0.854846 0.315901 0.779928 0.022 Uiso 1 1 calc R U . . .
H42B H 0.826476 0.279527 0.854314 0.022 Uiso 1 1 calc R U . . .
C8 C 0.80467(15) 0.08694(9) 1.07455(13) 0.0163(4) Uani 1 1 d . U . . .
H8A H 0.857489 0.063184 1.110066 0.020 Uiso 1 1 calc R U . . .
C43 C 0.94168(16) 0.34371(10) 0.89707(14) 0.0202(4) Uani 1 1 d . U . . .
H43A H 0.956460 0.386911 0.881846 0.024 Uiso 1 1 calc R U . . .
H43B H 0.933330 0.345026 0.954200 0.024 Uiso 1 1 calc R U . . .
C14 C 0.77440(15) 0.14659(10) 1.19632(12) 0.0162(4) Uani 1 1 d . U . . .
H14 H 0.826183 0.124409 1.235338 0.019 Uiso 1 1 calc R U . . .
C30 C 0.20854(15) 0.08185(9) 0.71116(13) 0.0160(4) Uani 1 1 d . U . . .
H30 H 0.155817 0.056913 0.677629 0.019 Uiso 1 1 calc R U . . .
C18 C 0.42789(14) 0.32056(9) 0.97181(12) 0.0130(4) Uani 1 1 d . U . . .
C26 C 0.33629(16) 0.08665(11) 1.07469(12) 0.0204(4) Uani 1 1 d . U . . .
H26A H 0.281505 0.071183 1.096837 0.025 Uiso 1 1 calc R U . . .
H26B H 0.348432 0.131278 1.091278 0.025 Uiso 1 1 calc R U . . .
O11 O 0.06949(16) 0.13883(9) 0.86122(13) 0.0413(5) Uani 1 1 d . U . . .
C25 C 0.43064(16) 0.04912(10) 1.11440(13) 0.0205(4) Uani 1 1 d . U . . .
H25A H 0.485312 0.063063 1.091090 0.025 Uiso 1 1 calc R U . . .
H25B H 0.418047 0.003971 1.101180 0.025 Uiso 1 1 calc R U . . .
C4 C 0.67398(17) 0.07803(11) 0.70885(13) 0.0208(4) Uani 1 1 d . U . . .
H4A H 0.606122 0.059308 0.694943 0.025 Uiso 1 1 calc R U . . .
H4B H 0.717485 0.049409 0.687613 0.025 Uiso 1 1 calc R U . . .
C41 C 0.75741(15) 0.36631(9) 0.82935(12) 0.0160(4) Uani 1 1 d . U . . .
H41A H 0.746087 0.371130 0.885170 0.019 Uiso 1 1 calc R U . . .
H41B H 0.775348 0.408069 0.811578 0.019 Uiso 1 1 calc R U . . .
C19 C 0.32266(15) 0.40923(10) 0.91180(12) 0.0170(4) Uani 1 1 d . U . . .
H19A H 0.268838 0.380528 0.881179 0.020 Uiso 1 1 calc R U . . .
H19B H 0.361243 0.422498 0.872884 0.020 Uiso 1 1 calc R U . . .
C21 C 0.20237(16) 0.45065(10) 0.98971(13) 0.0199(4) Uani 1 1 d . U . . .
H21A H 0.152554 0.420218 0.957450 0.024 Uiso 1 1 calc R U . . .
H21B H 0.238954 0.430251 1.042885 0.024 Uiso 1 1 calc R U . . .
C44 C 1.02946(18) 0.30091(12) 0.89659(17) 0.0309(5) Uani 1 1 d . U . . .
H44A H 1.013428 0.257633 0.908395 0.046 Uiso 1 1 calc R U . . .
H44B H 1.089331 0.314897 0.939494 0.046 Uiso 1 1 calc R U . . .
H44C H 1.042055 0.302687 0.841566 0.046 Uiso 1 1 calc R U . . .
C22 C 0.14784(18) 0.50816(12) 1.00897(15) 0.0273(5) Uani 1 1 d . U . . .
H22A H 0.196637 0.537971 1.042283 0.041 Uiso 1 1 calc R U . . .
H22B H 0.101136 0.495390 1.040503 0.041 Uiso 1 1 calc R U . . .
H22C H 0.110595 0.528206 0.956535 0.041 Uiso 1 1 calc R U . . .
C2 C 0.77035(18) 0.17200(11) 0.67536(15) 0.0262(5) Uani 1 1 d . U . . .
H2A H 0.815547 0.141343 0.659631 0.031 Uiso 1 1 calc R U . . .
H2B H 0.799674 0.182988 0.734959 0.031 Uiso 1 1 calc R U . . .
O13 O -0.00462(16) 0.13220(10) 0.97105(12) 0.0426(5) Uani 1 1 d . U . . .
C23 C 0.55753(19) 0.02288(14) 1.25221(16) 0.0342(6) Uani 1 1 d . U . . .
H23A H 0.548034 -0.022081 1.239697 0.051 Uiso 1 1 calc R U . . .
H23B H 0.573088 0.029324 1.312760 0.051 Uiso 1 1 calc R U . . .
H23C H 0.612971 0.038623 1.232151 0.051 Uiso 1 1 calc R U . . .
C24 C 0.46212(18) 0.05821(12) 1.20880(14) 0.0273(5) Uani 1 1 d . U . . .
H24A H 0.472474 0.103596 1.221376 0.033 Uiso 1 1 calc R U . . .
H24B H 0.407337 0.043683 1.231605 0.033 Uiso 1 1 calc R U . . .
C3 C 0.66849(17) 0.14149(11) 0.66482(13) 0.0215(4) Uani 1 1 d . U . . .
H3A H 0.635587 0.135608 0.604413 0.026 Uiso 1 1 calc R U . . .
H3B H 0.626175 0.170298 0.687083 0.026 Uiso 1 1 calc R U . . .
C1 C 0.7643(2) 0.23114(12) 0.62228(16) 0.0316(5) Uani 1 1 d . U . . .
H1A H 0.738650 0.220183 0.562977 0.047 Uiso 1 1 calc R U . . .
H1B H 0.831214 0.249649 0.632579 0.047 Uiso 1 1 calc R U . . .
H1C H 0.719177 0.261546 0.637213 0.047 Uiso 1 1 calc R U . . .
O2 O 0.56927(10) 0.12512(7) 0.81315(9) 0.0168(3) Uani 1 1 d . U . . .
Cl1 Cl 0.04480(3) 0.01895(2) 0.33829(3) 0.01710(11) Uani 1 1 d . U . . .
O5 O 0.61626(13) 0.43563(8) 0.63746(10) 0.0259(3) Uani 1 1 d . U . . .
H5A H 0.596(2) 0.4714(17) 0.657(2) 0.043(9) Uiso 1 1 d . . . . .
H5B H 0.586(3) 0.4352(17) 0.585(2) 0.050(10) Uiso 1 1 d . . . . .
O6 O 0.06449(13) 0.06915(8) 0.39854(10) 0.0285(4) Uani 1 1 d . U . . .
O9 O -0.03977(12) 0.03434(8) 0.26840(10) 0.0252(3) Uani 1 1 d . U . . .
O7 O 0.02174(13) -0.03801(9) 0.37701(11) 0.0344(4) Uani 1 1 d . U . . .
O8 O 0.13170(12) 0.00858(8) 0.30927(11) 0.0292(4) 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 2.3664(14) . ?
Mn1 O3 2.3615(14) . ?
Mn1 O4 2.3691(14) . ?
Mn1 N5 2.3276(16) . ?
Mn1 N2 2.3116(16) . ?
Mn1 N6 2.3053(16) . ?
Mn1 N1 2.3231(16) . ?
Mn1 O2 2.4172(14) . ?
Cl2 O10 1.4488(16) . ?
Cl2 O12 1.4315(18) . ?
Cl2 O11 1.4195(18) . ?
Cl2 O13 1.4308(17) . ?
O1 C18 1.245(2) . ?
O3 C40 1.244(2) . ?
O4 C27 1.239(2) . ?
N4 H4 0.8800 . ?
N4 C5 1.329(3) . ?
N4 C4 1.466(3) . ?
N5 C28 1.323(3) . ?
N5 C32 1.346(2) . ?
N2 C11 1.346(3) . ?
N2 C17 1.323(3) . ?
C34 C35 1.438(3) . ?
C34 C37 1.405(3) . ?
C34 C33 1.411(3) . ?
N6 C39 1.327(3) . ?
N6 C33 1.337(3) . ?
N8 H8 0.8800 . ?
N8 C27 1.331(3) . ?
N8 C26 1.460(3) . ?
N3 H3 0.8800 . ?
N3 C18 1.324(3) . ?
N3 C19 1.461(2) . ?
N1 C6 1.327(3) . ?
N1 C10 1.345(2) . ?
C5 C6 1.507(3) . ?
C5 O2 1.240(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(3) . ?
C27 C28 1.505(3) . ?
C31 C36 1.442(3) . ?
C31 C32 1.409(3) . ?
C31 C30 1.410(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.517(3) . ?
C20 C21 1.522(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.409(3) . ?
C7 C8 1.379(3) . ?
C28 C29 1.406(3) . ?
N7 H7A 0.8800 . ?
N7 C40 1.328(3) . ?
N7 C41 1.458(3) . ?
C11 C12 1.408(3) . ?
C11 C10 1.438(3) . ?
C36 H36 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.373(3) . ?
C12 C13 1.441(3) . ?
C12 C15 1.411(3) . ?
C39 C38 1.409(3) . ?
C39 C40 1.508(3) . ?
C17 C16 1.412(3) . ?
C17 C18 1.504(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C33 C32 1.438(3) . ?
C9 C10 1.411(3) . ?
C9 C8 1.412(3) . ?
C9 C14 1.434(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(3) . ?
C15 H15 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(3) . ?
C42 C41 1.522(3) . ?
C8 H8A 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(3) . ?
C14 H14 0.9500 . ?
C30 H30 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.520(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.528(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(3) . ?
C2 C1 1.526(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl1 O6 1.4383(16) . ?
Cl1 O9 1.4427(16) . ?
Cl1 O7 1.4496(16) . ?
Cl1 O8 1.4370(16) . ?
O5 H5A 0.90(4) . ?
O5 H5B 0.86(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 91.77(5) . . ?
O1 Mn1 O2 156.60(5) . . ?
O3 Mn1 O1 90.37(5) . . ?
O3 Mn1 O4 156.02(5) . . ?
O3 Mn1 O2 88.80(5) . . ?
O4 Mn1 O2 98.40(5) . . ?
N5 Mn1 O1 89.03(5) . . ?
N5 Mn1 O3 137.18(5) . . ?
N5 Mn1 O4 66.76(5) . . ?
N5 Mn1 O2 75.93(5) . . ?
N2 Mn1 O1 67.67(5) . . ?
N2 Mn1 O3 86.83(5) . . ?
N2 Mn1 O4 71.98(5) . . ?
N2 Mn1 N5 131.56(6) . . ?
N2 Mn1 N1 69.10(6) . . ?
N2 Mn1 O2 135.57(5) . . ?
N6 Mn1 O1 84.56(5) . . ?
N6 Mn1 O3 68.05(5) . . ?
N6 Mn1 O4 135.93(5) . . ?
N6 Mn1 N5 69.27(6) . . ?
N6 Mn1 N2 142.56(6) . . ?
N6 Mn1 N1 130.55(6) . . ?
N6 Mn1 O2 73.46(5) . . ?
N1 Mn1 O1 136.55(5) . . ?
N1 Mn1 O3 83.01(5) . . ?
N1 Mn1 O4 79.06(5) . . ?
N1 Mn1 N5 123.96(6) . . ?
N1 Mn1 O2 66.48(5) . . ?
O12 Cl2 O10 108.18(11) . . ?
O11 Cl2 O10 109.02(11) . . ?
O11 Cl2 O12 110.93(13) . . ?
O11 Cl2 O13 110.29(12) . . ?
O13 Cl2 O10 109.35(13) . . ?
O13 Cl2 O12 109.02(12) . . ?
C18 O1 Mn1 118.63(12) . . ?
C40 O3 Mn1 118.76(12) . . ?
C27 O4 Mn1 120.01(12) . . ?
C5 N4 H4 119.9 . . ?
C5 N4 C4 120.11(17) . . ?
C4 N4 H4 119.9 . . ?
C28 N5 Mn1 122.75(13) . . ?
C28 N5 C32 118.75(17) . . ?
C32 N5 Mn1 117.98(13) . . ?
C11 N2 Mn1 118.32(13) . . ?
C17 N2 Mn1 121.88(13) . . ?
C17 N2 C11 119.05(16) . . ?
C37 C34 C35 124.66(18) . . ?
C37 C34 C33 116.41(18) . . ?
C33 C34 C35 118.93(18) . . ?
C39 N6 Mn1 121.69(13) . . ?
C39 N6 C33 118.96(16) . . ?
C33 N6 Mn1 119.09(13) . . ?
C27 N8 H8 119.9 . . ?
C27 N8 C26 120.21(17) . . ?
C26 N8 H8 119.9 . . ?
C18 N3 H3 119.5 . . ?
C18 N3 C19 120.99(17) . . ?
C19 N3 H3 119.5 . . ?
C6 N1 Mn1 122.98(13) . . ?
C6 N1 C10 118.53(17) . . ?
C10 N1 Mn1 118.23(13) . . ?
N4 C5 C6 119.11(18) . . ?
O2 C5 N4 122.80(18) . . ?
O2 C5 C6 118.09(17) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.28(18) . . ?
C36 C35 H35 119.4 . . ?
O4 C27 N8 122.59(18) . . ?
O4 C27 C28 118.57(17) . . ?
N8 C27 C28 118.83(17) . . ?
C32 C31 C36 118.48(18) . . ?
C32 C31 C30 116.67(18) . . ?
C30 C31 C36 124.80(18) . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.53(17) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.76(18) . . ?
N1 C6 C5 110.77(17) . . ?
N1 C6 C7 122.64(18) . . ?
C7 C6 C5 126.53(18) . . ?
N5 C28 C27 110.85(17) . . ?
N5 C28 C29 122.64(18) . . ?
C29 C28 C27 126.50(18) . . ?
C40 N7 H7A 119.1 . . ?
C40 N7 C41 121.74(17) . . ?
C41 N7 H7A 119.1 . . ?
N2 C11 C12 123.46(18) . . ?
N2 C11 C10 116.33(17) . . ?
C12 C11 C10 120.18(18) . . ?
C35 C36 C31 121.04(18) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.79(18) . . ?
C30 C29 H29 120.6 . . ?
C11 C12 C13 118.45(18) . . ?
C11 C12 C15 116.81(18) . . ?
C15 C12 C13 124.67(18) . . ?
N6 C39 C38 122.02(18) . . ?
N6 C39 C40 112.03(16) . . ?
C38 C39 C40 125.72(18) . . ?
N2 C17 C16 122.13(18) . . ?
N2 C17 C18 111.47(16) . . ?
C16 C17 C18 126.40(18) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 118.96(18) . . ?
C37 C38 H38 120.5 . . ?
C34 C37 H37 120.1 . . ?
C38 C37 C34 119.86(18) . . ?
C38 C37 H37 120.1 . . ?
C34 C33 C32 119.59(17) . . ?
N6 C33 C34 123.75(18) . . ?
N6 C33 C32 116.65(17) . . ?
C10 C9 C8 116.42(18) . . ?
C10 C9 C14 118.60(18) . . ?
C8 C9 C14 124.95(18) . . ?
O3 C40 N7 124.07(18) . . ?
O3 C40 C39 118.85(17) . . ?
N7 C40 C39 117.00(17) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.06(18) . . ?
C15 C16 H16 120.5 . . ?
N1 C10 C11 116.20(17) . . ?
N1 C10 C9 123.72(18) . . ?
C9 C10 C11 120.08(18) . . ?
N5 C32 C31 123.19(18) . . ?
N5 C32 C33 116.21(17) . . ?
C31 C32 C33 120.59(18) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.32(18) . . ?
C14 C13 H13 119.3 . . ?
C12 C15 H15 120.3 . . ?
C16 C15 C12 119.49(18) . . ?
C16 C15 H15 120.3 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 112.80(17) . . ?
C7 C8 C9 119.92(18) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 111.79(18) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.36(18) . . ?
C13 C14 H14 119.3 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.95(18) . . ?
C29 C30 H30 120.0 . . ?
O1 C18 N3 123.33(18) . . ?
O1 C18 C17 118.54(17) . . ?
N3 C18 C17 118.13(17) . . ?
N8 C26 H26A 108.8 . . ?
N8 C26 H26B 108.8 . . ?
N8 C26 C25 113.62(17) . . ?
H26A C26 H26B 107.7 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C26 C25 C24 110.35(18) . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
N4 C4 H4A 109.0 . . ?
N4 C4 H4B 109.0 . . ?
N4 C4 C3 112.81(18) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
N7 C41 C42 112.40(17) . . ?
N7 C41 H41A 109.1 . . ?
N7 C41 H41B 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
N3 C19 C20 111.72(16) . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.66(18) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.6(2) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 C25 113.0(2) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 C4 113.62(19) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 O2 Mn1 116.68(12) . . ?
O6 Cl1 O9 110.37(10) . . ?
O6 Cl1 O7 109.47(11) . . ?
O9 Cl1 O7 108.49(10) . . ?
O8 Cl1 O6 109.50(10) . . ?
O8 Cl1 O9 109.63(10) . . ?
O8 Cl1 O7 109.37(11) . . ?
H5A O5 H5B 105(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
N7 H7A O5 0.88 2.06 2.871(2) 153.1 . 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 C18 N3 166.67(15) . . . . ?
Mn1 O1 C18 C17 -13.9(2) . . . . ?
Mn1 O3 C40 N7 174.39(15) . . . . ?
Mn1 O3 C40 C39 -9.2(2) . . . . ?
Mn1 O4 C27 N8 -168.93(15) . . . . ?
Mn1 O4 C27 C28 9.8(2) . . . . ?
Mn1 N5 C28 C27 8.6(2) . . . . ?
Mn1 N5 C28 C29 -171.10(14) . . . . ?
Mn1 N5 C32 C31 171.87(14) . . . . ?
Mn1 N5 C32 C33 -9.0(2) . . . . ?
Mn1 N2 C11 C12 -170.01(14) . . . . ?
Mn1 N2 C11 C10 11.9(2) . . . . ?
Mn1 N2 C17 C16 169.41(14) . . . . ?
Mn1 N2 C17 C18 -9.7(2) . . . . ?
Mn1 N6 C39 C38 175.93(14) . . . . ?
Mn1 N6 C39 C40 1.2(2) . . . . ?
Mn1 N6 C33 C34 -174.93(14) . . . . ?
Mn1 N6 C33 C32 4.1(2) . . . . ?
Mn1 N1 C6 C5 4.0(2) . . . . ?
Mn1 N1 C6 C7 -173.30(14) . . . . ?
Mn1 N1 C10 C11 -8.7(2) . . . . ?
Mn1 N1 C10 C9 172.47(14) . . . . ?
O4 C27 C28 N5 -11.9(3) . . . . ?
O4 C27 C28 C29 167.87(19) . . . . ?
N4 C5 C6 N1 159.69(18) . . . . ?
N4 C5 C6 C7 -23.1(3) . . . . ?
N4 C5 O2 Mn1 -153.71(16) . . . . ?
N4 C4 C3 C2 64.0(2) . . . . ?
N5 C28 C29 C30 -0.4(3) . . . . ?
N2 C11 C12 C13 -176.66(18) . . . . ?
N2 C11 C12 C15 0.6(3) . . . . ?
N2 C11 C10 N1 -2.1(3) . . . . ?
N2 C11 C10 C9 176.79(17) . . . . ?
N2 C17 C16 C15 -0.1(3) . . . . ?
N2 C17 C18 O1 15.5(3) . . . . ?
N2 C17 C18 N3 -165.11(17) . . . . ?
C34 C35 C36 C31 2.5(3) . . . . ?
C34 C33 C32 N5 -177.63(17) . . . . ?
C34 C33 C32 C31 1.5(3) . . . . ?
N6 C39 C38 C37 -1.1(3) . . . . ?
N6 C39 C40 O3 5.4(3) . . . . ?
N6 C39 C40 N7 -177.93(17) . . . . ?
N6 C33 C32 N5 3.3(3) . . . . ?
N6 C33 C32 C31 -177.55(17) . . . . ?
N8 C27 C28 N5 166.93(18) . . . . ?
N8 C27 C28 C29 -13.3(3) . . . . ?
N8 C26 C25 C24 177.15(18) . . . . ?
C5 N4 C4 C3 73.5(3) . . . . ?
C35 C34 C37 C38 -179.07(19) . . . . ?
C35 C34 C33 N6 179.70(18) . . . . ?
C35 C34 C33 C32 0.7(3) . . . . ?
C27 N8 C26 C25 -71.9(3) . . . . ?
C27 C28 C29 C30 179.88(19) . . . . ?
C6 N1 C10 C11 176.97(17) . . . . ?
C6 N1 C10 C9 -1.8(3) . . . . ?
C6 C5 O2 Mn1 26.6(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C28 N5 C32 C31 -0.1(3) . . . . ?
C28 N5 C32 C33 178.98(17) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C11 N2 C17 C16 -0.4(3) . . . . ?
C11 N2 C17 C18 -179.57(16) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C15 C16 -1.1(3) . . . . ?
C36 C31 C32 N5 177.29(17) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
C36 C31 C30 C29 -177.07(19) . . . . ?
C12 C11 C10 N1 179.83(17) . . . . ?
C12 C11 C10 C9 -1.3(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C39 N6 C33 C34 -0.7(3) . . . . ?
C39 N6 C33 C32 178.30(17) . . . . ?
C39 C38 C37 C34 -0.8(3) . . . . ?
C17 N2 C11 C12 0.2(3) . . . . ?
C17 N2 C11 C10 -177.85(17) . . . . ?
C17 C16 C15 C12 0.9(3) . . . . ?
C38 C39 C40 O3 -169.14(19) . . . . ?
C38 C39 C40 N7 7.6(3) . . . . ?
C37 C34 C35 C36 178.15(19) . . . . ?
C37 C34 C33 N6 -1.1(3) . . . . ?
C37 C34 C33 C32 179.89(17) . . . . ?
C33 C34 C35 C36 -2.8(3) . . . . ?
C33 C34 C37 C38 1.8(3) . . . . ?
C33 N6 C39 C38 1.9(3) . . . . ?
C33 N6 C39 C40 -172.89(16) . . . . ?
C40 N7 C41 C42 79.6(2) . . . . ?
C40 C39 C38 C37 172.87(18) . . . . ?
C16 C17 C18 O1 -163.63(19) . . . . ?
C16 C17 C18 N3 15.8(3) . . . . ?
C10 N1 C6 C5 178.05(16) . . . . ?
C10 N1 C6 C7 0.7(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 C15 178.53(18) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C32 N5 C28 C27 -179.77(16) . . . . ?
C32 N5 C28 C29 0.5(3) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C32 C31 C30 C29 0.3(3) . . . . ?
C13 C12 C15 C16 175.95(19) . . . . ?
C15 C12 C13 C14 -177.73(19) . . . . ?
C8 C7 C6 N1 0.6(3) . . . . ?
C8 C7 C6 C5 -176.26(19) . . . . ?
C8 C9 C10 N1 1.5(3) . . . . ?
C8 C9 C10 C11 -177.25(17) . . . . ?
C8 C9 C14 C13 177.6(2) . . . . ?
C43 C42 C41 N7 179.30(17) . . . . ?
C14 C9 C10 N1 179.47(18) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C14 C9 C8 C7 -177.89(19) . . . . ?
C30 C31 C36 C35 177.14(19) . . . . ?
C30 C31 C32 N5 -0.3(3) . . . . ?
C30 C31 C32 C33 -179.36(17) . . . . ?
C18 N3 C19 C20 172.25(18) . . . . ?
C18 C17 C16 C15 178.90(18) . . . . ?
C26 N8 C27 O4 4.8(3) . . . . ?
C26 N8 C27 C28 -173.91(18) . . . . ?
C26 C25 C24 C23 -178.8(2) . . . . ?
C4 N4 C5 C6 -178.67(18) . . . . ?
C4 N4 C5 O2 1.7(3) . . . . ?
C41 N7 C40 O3 1.6(3) . . . . ?
C41 N7 C40 C39 -174.95(17) . . . . ?
C41 C42 C43 C44 -174.74(19) . . . . ?
C19 N3 C18 O1 -5.5(3) . . . . ?
C19 N3 C18 C17 175.09(17) . . . . ?
C19 C20 C21 C22 -173.45(18) . . . . ?
C21 C20 C19 N3 -67.7(2) . . . . ?
C1 C2 C3 C4 172.94(19) . . . . ?
O2 C5 C6 N1 -20.6(3) . . . . ?
O2 C5 C6 C7 156.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnbpy_sq
_database_code_depnum_ccdc_archive 'CCDC 2207893'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H48 Mn N20, 2(Cl O4), [+ solvents]1[C2H5OC2H5], 1[]'
_chemical_formula_sum            'C40 H48 Cl2 Mn N20 O8'
_chemical_formula_weight         1062.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.937(2)
_cell_length_b                   39.707(8)
_cell_length_c                   12.853(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.80(3)
_cell_angle_gamma                90
_cell_volume                     5218(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      25.6570
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  28.00   1.00   10.00    --  -11.59 -99.00-120.00   39
  2  ω     -4.00  22.00   1.00   10.00    --  -11.59 -99.00 -60.00   26
  3  ω    -56.00  67.00   1.00   10.00    --   11.74   0.00-180.00  123
  4  ω     68.00  99.00   1.00   10.00    --   11.74-178.00 150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387648000
_diffrn_orient_matrix_UB_12      -0.0148222000
_diffrn_orient_matrix_UB_13      0.0121309000
_diffrn_orient_matrix_UB_21      -0.0559806000
_diffrn_orient_matrix_UB_22      -0.0097547000
_diffrn_orient_matrix_UB_23      -0.0293192000
_diffrn_orient_matrix_UB_31      0.0132599000
_diffrn_orient_matrix_UB_32      0.0020952000
_diffrn_orient_matrix_UB_33      -0.0497558000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6912
_reflns_number_total             9174
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+27.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C23(H23), C24(H24), C25(H25),
 C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.55726(9) 0.62506(2) 0.96753(7) 0.0200(2) Uani 1 1 d . . . . .
N1 N 0.4813(5) 0.68314(12) 0.9691(4) 0.0219(12) Uani 1 1 d . . . . .
N2 N 0.5783(5) 0.65989(13) 0.8230(4) 0.0220(11) Uani 1 1 d . . . . .
N3 N 0.6364(5) 0.59201(13) 0.8441(4) 0.0230(12) Uani 1 1 d . . . . .
N4 N 0.6659(5) 0.56044(13) 0.8266(4) 0.0250(12) Uani 1 1 d . . . . .
N5 N 0.6992(5) 0.56150(13) 0.7378(4) 0.0230(12) Uani 1 1 d . . . . .
N6 N 0.6961(5) 0.59236(13) 0.6951(4) 0.0223(12) Uani 1 1 d . . . . .
N7 N 0.4685(5) 0.63499(12) 1.1062(4) 0.0193(11) Uani 1 1 d . . . . .
N8 N 0.4583(5) 0.61619(13) 1.1882(4) 0.0220(12) Uani 1 1 d . . . . .
N9 N 0.4116(5) 0.63634(12) 1.2470(4) 0.0209(11) Uani 1 1 d . . . . .
N10 N 0.3887(5) 0.66755(13) 1.2076(4) 0.0235(12) Uani 1 1 d . . . . .
N11 N 0.6976(5) 0.59248(12) 1.1192(4) 0.0199(11) Uani 1 1 d . . . . .
N12 N 0.4645(5) 0.57224(12) 0.9882(4) 0.0189(11) Uani 1 1 d . . . . .
N13 N 0.3514(5) 0.61963(12) 0.8394(4) 0.0202(11) Uani 1 1 d . . . . .
N14 N 0.2770(5) 0.63932(13) 0.7597(4) 0.0212(11) Uani 1 1 d . . . . .
N15 N 0.1677(5) 0.62214(13) 0.7145(4) 0.0216(11) Uani 1 1 d . . . . .
N16 N 0.1660(5) 0.59208(13) 0.7605(4) 0.0193(11) Uani 1 1 d . . . . .
N17 N 0.7489(5) 0.65253(13) 1.0580(4) 0.0227(12) Uani 1 1 d . . . . .
N18 N 0.7935(5) 0.68283(13) 1.0462(4) 0.0258(12) Uani 1 1 d . . . . .
N19 N 0.9045(5) 0.68630(13) 1.1311(4) 0.0222(12) Uani 1 1 d . . . . .
N20 N 0.9359(5) 0.65924(13) 1.1989(4) 0.0232(12) Uani 1 1 d . . . . .
C1 C 0.8111(6) 0.60545(15) 1.1858(5) 0.0205(13) Uani 1 1 d . . . . .
C2 C 0.8930(6) 0.58967(17) 1.2795(5) 0.0269(15) Uani 1 1 d . . . . .
H2 H 0.972912 0.599744 1.324836 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8546(7) 0.55834(17) 1.3059(5) 0.0318(16) Uani 1 1 d . . . . .
H3 H 0.909110 0.546282 1.369195 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7357(6) 0.54500(17) 1.2382(5) 0.0278(15) Uani 1 1 d . . . . .
H4 H 0.707597 0.523709 1.254954 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6581(6) 0.56306(16) 1.1457(5) 0.0212(14) Uani 1 1 d . . . . .
C6 C 0.5266(6) 0.55160(16) 1.0723(5) 0.0213(14) Uani 1 1 d . . . . .
C7 C 0.4655(6) 0.52256(16) 1.0904(5) 0.0235(14) Uani 1 1 d . . . . .
H7 H 0.507852 0.508654 1.153009 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3428(6) 0.51415(15) 1.0164(5) 0.0213(14) Uani 1 1 d . . . . .
H8 H 0.302514 0.493701 1.025229 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2791(6) 0.53567(15) 0.9294(5) 0.0206(13) Uani 1 1 d . . . . .
H9 H 0.194021 0.530604 0.878389 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3427(6) 0.56458(15) 0.9192(5) 0.0203(13) Uani 1 1 d . . . . .
C11 C 0.2854(6) 0.59118(15) 0.8381(5) 0.0201(13) Uani 1 1 d . . . . .
C12 C 0.0568(6) 0.63659(16) 0.6186(5) 0.0206(13) Uani 1 1 d . . . . .
C13 C 0.0113(7) 0.66826(17) 0.6600(6) 0.0345(17) Uani 1 1 d . . . . .
H13A H -0.030706 0.662153 0.713190 0.052 Uiso 1 1 calc R U . . .
H13B H -0.051535 0.680247 0.596879 0.052 Uiso 1 1 calc R U . . .
H13C H 0.086623 0.682837 0.696598 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1122(6) 0.64485(17) 0.5284(5) 0.0298(16) Uani 1 1 d . . . . .
H14A H 0.180675 0.661984 0.556034 0.045 Uiso 1 1 calc R U . . .
H14B H 0.042200 0.653454 0.462471 0.045 Uiso 1 1 calc R U . . .
H14C H 0.149479 0.624447 0.508667 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0497(6) 0.61046(17) 0.5786(5) 0.0275(15) Uani 1 1 d . . . . .
H15A H -0.013208 0.589525 0.561523 0.041 Uiso 1 1 calc R U . . .
H15B H -0.118928 0.618660 0.511438 0.041 Uiso 1 1 calc R U . . .
H15C H -0.086166 0.606201 0.636846 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8368(6) 0.63926(16) 1.1499(5) 0.0225(14) Uani 1 1 d . . . . .
C17 C 0.9771(6) 0.71873(17) 1.1513(6) 0.0316(16) Uani 1 1 d . . . . .
C18 C 1.1017(7) 0.7147(2) 1.2503(7) 0.048(2) Uani 1 1 d . . . . .
H18A H 1.080619 0.707716 1.315144 0.072 Uiso 1 1 calc R U . . .
H18B H 1.148823 0.736133 1.266096 0.072 Uiso 1 1 calc R U . . .
H18C H 1.156557 0.697460 1.233927 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0057(8) 0.7273(2) 1.0464(7) 0.052(2) Uani 1 1 d . . . . .
H19A H 1.060430 0.709575 1.032379 0.078 Uiso 1 1 calc R U . . .
H19B H 1.051861 0.748871 1.056607 0.078 Uiso 1 1 calc R U . . .
H19C H 0.923313 0.728838 0.982890 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8876(8) 0.74517(19) 1.1721(8) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.809936 0.747979 1.104734 0.077 Uiso 1 1 calc R U . . .
H20B H 0.934312 0.766662 1.191132 0.077 Uiso 1 1 calc R U . . .
H20C H 0.860817 0.737904 1.233669 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4263(5) 0.66593(15) 1.1199(5) 0.0189(13) Uani 1 1 d . . . . .
C22 C 0.4284(6) 0.69287(16) 1.0429(5) 0.0215(14) Uani 1 1 d . . . . .
C23 C 0.3821(6) 0.72484(16) 1.0482(5) 0.0277(15) Uani 1 1 d . . . . .
H23 H 0.342837 0.730687 1.100878 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3959(7) 0.74817(17) 0.9720(5) 0.0332(17) Uani 1 1 d . . . . .
H24 H 0.366298 0.770633 0.972525 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4518(7) 0.73894(17) 0.8966(5) 0.0337(17) Uani 1 1 d . . . . .
H25 H 0.461659 0.754865 0.844969 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4942(6) 0.70587(17) 0.8965(5) 0.0258(15) Uani 1 1 d . . . . .
C27 C 0.5540(6) 0.69318(16) 0.8178(5) 0.0275(15) Uani 1 1 d . . . . .
C28 C 0.5830(6) 0.71390(18) 0.7430(5) 0.0313(16) Uani 1 1 d . . . . .
H28 H 0.567713 0.737463 0.742627 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6341(7) 0.70003(19) 0.6691(6) 0.0364(18) Uani 1 1 d . . . . .
H29 H 0.652763 0.713871 0.616276 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6582(6) 0.66573(17) 0.6723(5) 0.0296(16) Uani 1 1 d . . . . .
H30 H 0.692483 0.655501 0.621696 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6303(6) 0.64672(17) 0.7524(5) 0.0264(15) Uani 1 1 d . . . . .
C32 C 0.6552(6) 0.61061(16) 0.7626(5) 0.0198(14) Uani 1 1 d . . . . .
C33 C 0.7483(7) 0.53165(17) 0.6895(5) 0.0282(15) Uani 1 1 d . . . . .
C34 C 0.8951(7) 0.52965(19) 0.7481(6) 0.0364(17) Uani 1 1 d . . . . .
H34A H 0.936062 0.549714 0.730288 0.055 Uiso 1 1 calc R U . . .
H34B H 0.928543 0.509488 0.723121 0.055 Uiso 1 1 calc R U . . .
H34C H 0.915745 0.528442 0.828663 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6791(7) 0.50042(17) 0.7102(5) 0.0345(17) Uani 1 1 d . . . . .
H35A H 0.709072 0.495800 0.790285 0.052 Uiso 1 1 calc R U . . .
H35B H 0.699179 0.481103 0.671625 0.052 Uiso 1 1 calc R U . . .
H35C H 0.584394 0.504290 0.682050 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7119(7) 0.53731(17) 0.5649(5) 0.0313(16) Uani 1 1 d . . . . .
H36A H 0.616461 0.536916 0.528768 0.047 Uiso 1 1 calc R U . . .
H36B H 0.750275 0.519451 0.533690 0.047 Uiso 1 1 calc R U . . .
H36C H 0.745365 0.559215 0.552135 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3877(6) 0.62354(16) 1.3477(5) 0.0247(14) Uani 1 1 d . . . . .
C38 C 0.3862(7) 0.65324(18) 1.4202(5) 0.0326(16) Uani 1 1 d . . . . .
H38A H 0.469915 0.665181 1.441071 0.049 Uiso 1 1 calc R U . . .
H38B H 0.372660 0.645327 1.487550 0.049 Uiso 1 1 calc R U . . .
H38C H 0.315084 0.668531 1.379231 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2574(6) 0.60477(18) 1.3071(5) 0.0340(17) Uani 1 1 d . . . . .
H39A H 0.186992 0.620461 1.267823 0.051 Uiso 1 1 calc R U . . .
H39B H 0.240677 0.595155 1.371036 0.051 Uiso 1 1 calc R U . . .
H39C H 0.260930 0.586648 1.256522 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5003(6) 0.60023(17) 1.4089(5) 0.0302(16) Uani 1 1 d . . . . .
H40A H 0.498784 0.580605 1.362243 0.045 Uiso 1 1 calc R U . . .
H40B H 0.491604 0.592780 1.478630 0.045 Uiso 1 1 calc R U . . .
H40C H 0.583303 0.612271 1.425368 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31297(16) 0.55168(4) 0.59257(12) 0.0270(4) Uani 1 1 d . . . . .
O1 O 0.1796(5) 0.55178(15) 0.5196(5) 0.0604(17) Uani 1 1 d . . . . .
O2 O 0.3917(5) 0.53751(12) 0.5364(4) 0.0449(14) Uani 1 1 d . . . . .
O3 O 0.3242(5) 0.53210(12) 0.6897(4) 0.0379(12) Uani 1 1 d . . . . .
O4 O 0.3549(4) 0.58580(11) 0.6244(4) 0.0318(11) Uani 1 1 d . . . . .
Cl2 Cl 0.72774(15) 0.69135(4) 0.35758(12) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.6657(6) 0.70357(19) 0.4296(5) 0.080(2) Uani 1 1 d . . . . .
O6 O 0.6654(5) 0.70519(14) 0.2497(4) 0.0582(17) Uani 1 1 d . . . . .
O7 O 0.8631(4) 0.70093(13) 0.3980(4) 0.0393(12) Uani 1 1 d . . . . .
O8 O 0.7160(5) 0.65573(13) 0.3491(5) 0.0517(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
Mn1 N1 2.454(5) . ?
Mn1 N2 2.392(5) . ?
Mn1 N3 2.442(5) . ?
Mn1 N7 2.347(5) . ?
Mn1 N11 2.388(5) . ?
Mn1 N12 2.385(5) . ?
Mn1 N13 2.279(5) . ?
Mn1 N17 2.282(5) . ?
N1 C22 1.333(8) . ?
N1 C26 1.340(8) . ?
N2 C27 1.345(8) . ?
N2 C31 1.337(8) . ?
N3 N4 1.333(7) . ?
N3 C32 1.356(7) . ?
N4 N5 1.316(6) . ?
N5 N6 1.338(7) . ?
N5 C33 1.522(8) . ?
N6 C32 1.324(8) . ?
N7 N8 1.328(6) . ?
N7 C21 1.345(7) . ?
N8 N9 1.320(7) . ?
N9 N10 1.328(7) . ?
N9 C37 1.498(7) . ?
N10 C21 1.331(7) . ?
N11 C1 1.336(8) . ?
N11 C5 1.331(8) . ?
N12 C6 1.334(8) . ?
N12 C10 1.348(8) . ?
N13 N14 1.316(7) . ?
N13 C11 1.337(7) . ?
N14 N15 1.318(7) . ?
N15 N16 1.335(7) . ?
N15 C12 1.503(7) . ?
N16 C11 1.333(7) . ?
N17 N18 1.326(7) . ?
N17 C16 1.338(8) . ?
N18 N19 1.320(7) . ?
N19 N20 1.349(7) . ?
N19 C17 1.487(8) . ?
N20 C16 1.310(8) . ?
C1 C2 1.371(8) . ?
C1 C16 1.478(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(8) . ?
C5 C6 1.483(8) . ?
C6 C7 1.393(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(8) . ?
C10 C11 1.460(8) . ?
C12 C13 1.517(9) . ?
C12 C14 1.522(8) . ?
C12 C15 1.507(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.506(9) . ?
C17 C19 1.527(10) . ?
C17 C20 1.522(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.463(8) . ?
C22 C23 1.378(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(9) . ?
C26 C27 1.475(9) . ?
C27 C28 1.385(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(8) . ?
C31 C32 1.457(9) . ?
C33 C34 1.514(9) . ?
C33 C35 1.525(9) . ?
C33 C36 1.524(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(9) . ?
C37 C39 1.527(9) . ?
C37 C40 1.518(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 O1 1.427(5) . ?
Cl1 O2 1.422(5) . ?
Cl1 O3 1.438(4) . ?
Cl1 O4 1.442(5) . ?
Cl2 O5 1.414(5) . ?
Cl2 O6 1.420(5) . ?
Cl2 O7 1.435(5) . ?
Cl2 O8 1.421(5) . ?

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
N2 Mn1 N1 65.73(17) . . ?
N2 Mn1 N3 69.64(17) . . ?
N3 Mn1 N1 135.19(17) . . ?
N7 Mn1 N1 66.63(16) . . ?
N7 Mn1 N2 132.29(18) . . ?
N7 Mn1 N3 157.18(17) . . ?
N7 Mn1 N11 77.89(16) . . ?
N7 Mn1 N12 75.88(16) . . ?
N11 Mn1 N1 128.59(16) . . ?
N11 Mn1 N2 137.39(17) . . ?
N11 Mn1 N3 88.04(16) . . ?
N12 Mn1 N1 131.83(17) . . ?
N12 Mn1 N2 139.21(16) . . ?
N12 Mn1 N3 82.12(16) . . ?
N12 Mn1 N11 66.93(17) . . ?
N13 Mn1 N1 81.05(17) . . ?
N13 Mn1 N2 80.58(17) . . ?
N13 Mn1 N3 88.10(17) . . ?
N13 Mn1 N7 89.76(17) . . ?
N13 Mn1 N11 136.23(17) . . ?
N13 Mn1 N12 69.35(17) . . ?
N13 Mn1 N17 155.04(18) . . ?
N17 Mn1 N1 78.39(17) . . ?
N17 Mn1 N2 78.17(17) . . ?
N17 Mn1 N3 96.58(18) . . ?
N17 Mn1 N7 94.90(17) . . ?
N17 Mn1 N11 68.60(17) . . ?
N17 Mn1 N12 135.53(17) . . ?
C22 N1 Mn1 120.8(4) . . ?
C22 N1 C26 118.7(5) . . ?
C26 N1 Mn1 120.5(4) . . ?
C27 N2 Mn1 122.3(4) . . ?
C31 N2 Mn1 118.9(4) . . ?
C31 N2 C27 118.4(5) . . ?
N4 N3 Mn1 141.0(4) . . ?
N4 N3 C32 105.6(5) . . ?
C32 N3 Mn1 113.3(4) . . ?
N5 N4 N3 105.9(5) . . ?
N4 N5 N6 114.2(5) . . ?
N4 N5 C33 125.1(5) . . ?
N6 N5 C33 120.5(5) . . ?
C32 N6 N5 101.4(5) . . ?
N8 N7 Mn1 133.0(4) . . ?
N8 N7 C21 106.3(5) . . ?
C21 N7 Mn1 120.4(4) . . ?
N9 N8 N7 105.7(5) . . ?
N8 N9 N10 114.0(5) . . ?
N8 N9 C37 120.7(5) . . ?
N10 N9 C37 125.3(5) . . ?
N9 N10 C21 101.8(5) . . ?
C1 N11 Mn1 119.7(4) . . ?
C5 N11 Mn1 120.7(4) . . ?
C5 N11 C1 119.1(5) . . ?
C6 N12 Mn1 121.1(4) . . ?
C6 N12 C10 119.6(5) . . ?
C10 N12 Mn1 119.0(4) . . ?
N14 N13 Mn1 133.3(4) . . ?
N14 N13 C11 108.1(5) . . ?
C11 N13 Mn1 118.6(4) . . ?
N13 N14 N15 104.4(5) . . ?
N14 N15 N16 114.9(5) . . ?
N14 N15 C12 120.3(5) . . ?
N16 N15 C12 124.8(5) . . ?
C11 N16 N15 101.0(5) . . ?
N18 N17 Mn1 133.1(4) . . ?
N18 N17 C16 106.3(5) . . ?
C16 N17 Mn1 120.2(4) . . ?
N19 N18 N17 105.5(5) . . ?
N18 N19 N20 113.5(5) . . ?
N18 N19 C17 120.8(5) . . ?
N20 N19 C17 125.4(5) . . ?
C16 N20 N19 101.2(5) . . ?
N11 C1 C2 123.7(6) . . ?
N11 C1 C16 112.7(5) . . ?
C2 C1 C16 123.5(6) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
N11 C5 C4 121.1(6) . . ?
N11 C5 C6 115.9(5) . . ?
C4 C5 C6 123.0(6) . . ?
N12 C6 C5 115.2(5) . . ?
N12 C6 C7 120.5(6) . . ?
C7 C6 C5 124.2(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(6) . . ?
C10 C9 H9 121.1 . . ?
N12 C10 C9 122.8(6) . . ?
N12 C10 C11 112.3(5) . . ?
C9 C10 C11 124.8(6) . . ?
N13 C11 C10 120.6(5) . . ?
N16 C11 N13 111.6(5) . . ?
N16 C11 C10 127.7(5) . . ?
N15 C12 C13 107.4(5) . . ?
N15 C12 C14 106.4(5) . . ?
N15 C12 C15 108.5(5) . . ?
C13 C12 C14 110.9(5) . . ?
C15 C12 C13 112.3(5) . . ?
C15 C12 C14 110.9(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N17 C16 C1 118.5(5) . . ?
N20 C16 N17 113.5(6) . . ?
N20 C16 C1 128.0(6) . . ?
N19 C17 C18 108.8(5) . . ?
N19 C17 C19 107.6(6) . . ?
N19 C17 C20 106.9(5) . . ?
C18 C17 C19 111.2(6) . . ?
C18 C17 C20 111.8(7) . . ?
C20 C17 C19 110.4(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C22 119.4(5) . . ?
N10 C21 N7 112.2(5) . . ?
N10 C21 C22 128.4(6) . . ?
N1 C22 C21 112.7(5) . . ?
N1 C22 C23 124.2(6) . . ?
C23 C22 C21 123.1(6) . . ?
C22 C23 H23 121.8 . . ?
C22 C23 C24 116.3(6) . . ?
C24 C23 H23 121.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
N1 C26 C25 121.1(6) . . ?
N1 C26 C27 115.4(6) . . ?
C25 C26 C27 123.4(6) . . ?
N2 C27 C26 115.4(5) . . ?
N2 C27 C28 121.9(6) . . ?
C28 C27 C26 122.7(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(7) . . ?
C31 C30 H30 121.1 . . ?
N2 C31 C30 123.1(6) . . ?
N2 C31 C32 115.8(5) . . ?
C30 C31 C32 121.1(6) . . ?
N3 C32 C31 122.1(6) . . ?
N6 C32 N3 112.8(6) . . ?
N6 C32 C31 125.1(5) . . ?
N5 C33 C35 107.0(5) . . ?
N5 C33 C36 108.4(5) . . ?
C34 C33 N5 107.7(5) . . ?
C34 C33 C35 112.1(6) . . ?
C34 C33 C36 111.5(5) . . ?
C36 C33 C35 110.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 C38 108.2(5) . . ?
N9 C37 C39 107.4(5) . . ?
N9 C37 C40 107.2(5) . . ?
C38 C37 C39 112.3(5) . . ?
C38 C37 C40 110.0(5) . . ?
C40 C37 C39 111.5(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 Cl1 O3 108.9(3) . . ?
O1 Cl1 O4 109.4(3) . . ?
O2 Cl1 O1 109.3(4) . . ?
O2 Cl1 O3 110.3(3) . . ?
O2 Cl1 O4 109.1(3) . . ?
O3 Cl1 O4 109.9(3) . . ?
O5 Cl2 O6 109.3(4) . . ?
O5 Cl2 O7 110.2(3) . . ?
O5 Cl2 O8 109.9(4) . . ?
O6 Cl2 O7 109.1(3) . . ?
O6 Cl2 O8 108.1(3) . . ?
O8 Cl2 O7 110.2(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
Mn1 N1 C22 C21 1.7(7) . . . . ?
Mn1 N1 C22 C23 -179.2(5) . . . . ?
Mn1 N1 C26 C25 -179.8(5) . . . . ?
Mn1 N1 C26 C27 0.8(7) . . . . ?
Mn1 N2 C27 C26 -9.0(7) . . . . ?
Mn1 N2 C27 C28 171.2(4) . . . . ?
Mn1 N2 C31 C30 -173.7(5) . . . . ?
Mn1 N2 C31 C32 7.2(7) . . . . ?
Mn1 N3 N4 N5 177.4(4) . . . . ?
Mn1 N3 C32 N6 -179.0(4) . . . . ?
Mn1 N3 C32 C31 0.3(7) . . . . ?
Mn1 N7 N8 N9 173.5(4) . . . . ?
Mn1 N7 C21 N10 -175.0(4) . . . . ?
Mn1 N7 C21 C22 3.9(7) . . . . ?
Mn1 N11 C1 C2 174.8(5) . . . . ?
Mn1 N11 C1 C16 -3.0(6) . . . . ?
Mn1 N11 C5 C4 -175.7(4) . . . . ?
Mn1 N11 C5 C6 2.9(7) . . . . ?
Mn1 N12 C6 C5 -3.5(6) . . . . ?
Mn1 N12 C6 C7 173.1(4) . . . . ?
Mn1 N12 C10 C9 -176.1(4) . . . . ?
Mn1 N12 C10 C11 0.7(6) . . . . ?
Mn1 N13 N14 N15 -179.7(4) . . . . ?
Mn1 N13 C11 N16 178.6(3) . . . . ?
Mn1 N13 C11 C10 1.7(7) . . . . ?
Mn1 N17 N18 N19 172.5(4) . . . . ?
Mn1 N17 C16 N20 -173.7(4) . . . . ?
Mn1 N17 C16 C1 4.6(7) . . . . ?
N1 C22 C23 C24 -1.7(9) . . . . ?
N1 C26 C27 N2 5.1(8) . . . . ?
N1 C26 C27 C28 -175.2(6) . . . . ?
N2 C27 C28 C29 2.2(10) . . . . ?
N2 C31 C32 N3 -5.0(8) . . . . ?
N2 C31 C32 N6 174.2(5) . . . . ?
N3 N4 N5 N6 1.1(6) . . . . ?
N3 N4 N5 C33 176.3(5) . . . . ?
N4 N3 C32 N6 -0.5(7) . . . . ?
N4 N3 C32 C31 178.8(5) . . . . ?
N4 N5 N6 C32 -1.4(6) . . . . ?
N4 N5 C33 C34 -87.4(7) . . . . ?
N4 N5 C33 C35 33.3(8) . . . . ?
N4 N5 C33 C36 151.9(6) . . . . ?
N5 N6 C32 N3 1.1(6) . . . . ?
N5 N6 C32 C31 -178.2(6) . . . . ?
N6 N5 C33 C34 87.6(6) . . . . ?
N6 N5 C33 C35 -151.7(5) . . . . ?
N6 N5 C33 C36 -33.1(7) . . . . ?
N7 N8 N9 N10 0.8(6) . . . . ?
N7 N8 N9 C37 -179.7(5) . . . . ?
N7 C21 C22 N1 -3.6(8) . . . . ?
N7 C21 C22 C23 177.3(6) . . . . ?
N8 N7 C21 N10 -0.3(7) . . . . ?
N8 N7 C21 C22 178.6(5) . . . . ?
N8 N9 N10 C21 -0.9(6) . . . . ?
N8 N9 C37 C38 158.4(5) . . . . ?
N8 N9 C37 C39 -80.2(7) . . . . ?
N8 N9 C37 C40 39.8(7) . . . . ?
N9 N10 C21 N7 0.7(6) . . . . ?
N9 N10 C21 C22 -178.1(6) . . . . ?
N10 N9 C37 C38 -22.1(8) . . . . ?
N10 N9 C37 C39 99.3(7) . . . . ?
N10 N9 C37 C40 -140.8(6) . . . . ?
N10 C21 C22 N1 175.2(6) . . . . ?
N10 C21 C22 C23 -4.0(10) . . . . ?
N11 C1 C2 C3 0.1(9) . . . . ?
N11 C1 C16 N17 -0.9(8) . . . . ?
N11 C1 C16 N20 177.1(6) . . . . ?
N11 C5 C6 N12 0.4(7) . . . . ?
N11 C5 C6 C7 -176.1(5) . . . . ?
N12 C6 C7 C8 3.9(8) . . . . ?
N12 C10 C11 N13 -1.6(8) . . . . ?
N12 C10 C11 N16 -177.9(5) . . . . ?
N13 N14 N15 N16 0.2(6) . . . . ?
N13 N14 N15 C12 -179.9(5) . . . . ?
N14 N13 C11 N16 -1.9(6) . . . . ?
N14 N13 C11 C10 -178.8(5) . . . . ?
N14 N15 N16 C11 -1.3(6) . . . . ?
N14 N15 C12 C13 -62.9(6) . . . . ?
N14 N15 C12 C14 56.0(7) . . . . ?
N14 N15 C12 C15 175.5(5) . . . . ?
N15 N16 C11 N13 1.9(6) . . . . ?
N15 N16 C11 C10 178.5(6) . . . . ?
N16 N15 C12 C13 117.1(6) . . . . ?
N16 N15 C12 C14 -124.0(6) . . . . ?
N16 N15 C12 C15 -4.6(7) . . . . ?
N17 N18 N19 N20 0.3(7) . . . . ?
N17 N18 N19 C17 -174.4(5) . . . . ?
N18 N17 C16 N20 0.3(7) . . . . ?
N18 N17 C16 C1 178.6(5) . . . . ?
N18 N19 N20 C16 -0.1(6) . . . . ?
N18 N19 C17 C18 -177.7(6) . . . . ?
N18 N19 C17 C19 -57.1(8) . . . . ?
N18 N19 C17 C20 61.4(8) . . . . ?
N19 N20 C16 N17 -0.1(7) . . . . ?
N19 N20 C16 C1 -178.2(6) . . . . ?
N20 N19 C17 C18 8.3(9) . . . . ?
N20 N19 C17 C19 128.9(6) . . . . ?
N20 N19 C17 C20 -112.6(7) . . . . ?
C1 N11 C5 C4 -3.1(8) . . . . ?
C1 N11 C5 C6 175.6(5) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C2 C1 C16 N17 -178.8(6) . . . . ?
C2 C1 C16 N20 -0.7(10) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 N11 1.9(9) . . . . ?
C3 C4 C5 C6 -176.6(6) . . . . ?
C4 C5 C6 N12 179.0(5) . . . . ?
C4 C5 C6 C7 2.5(9) . . . . ?
C5 N11 C1 C2 2.1(9) . . . . ?
C5 N11 C1 C16 -175.7(5) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C6 N12 C10 C9 -1.7(8) . . . . ?
C6 N12 C10 C11 175.1(5) . . . . ?
C6 C7 C8 C9 -3.9(8) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C8 C9 C10 N12 1.7(8) . . . . ?
C8 C9 C10 C11 -174.7(5) . . . . ?
C9 C10 C11 N13 175.1(5) . . . . ?
C9 C10 C11 N16 -1.2(10) . . . . ?
C10 N12 C6 C5 -177.8(5) . . . . ?
C10 N12 C6 C7 -1.1(8) . . . . ?
C11 N13 N14 N15 1.0(6) . . . . ?
C12 N15 N16 C11 178.8(5) . . . . ?
C16 N17 N18 N19 -0.3(6) . . . . ?
C16 C1 C2 C3 177.7(6) . . . . ?
C17 N19 N20 C16 174.3(6) . . . . ?
C21 N7 N8 N9 -0.3(6) . . . . ?
C21 C22 C23 C24 177.4(6) . . . . ?
C22 N1 C26 C25 -0.9(9) . . . . ?
C22 N1 C26 C27 179.8(5) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 N1 -0.2(10) . . . . ?
C24 C25 C26 C27 179.1(6) . . . . ?
C25 C26 C27 N2 -174.2(6) . . . . ?
C25 C26 C27 C28 5.5(10) . . . . ?
C26 N1 C22 C21 -177.3(5) . . . . ?
C26 N1 C22 C23 1.9(9) . . . . ?
C26 C27 C28 C29 -177.5(6) . . . . ?
C27 N2 C31 C30 -1.3(9) . . . . ?
C27 N2 C31 C32 179.6(5) . . . . ?
C27 C28 C29 C30 -1.3(10) . . . . ?
C28 C29 C30 C31 -0.7(10) . . . . ?
C29 C30 C31 N2 2.1(9) . . . . ?
C29 C30 C31 C32 -178.8(6) . . . . ?
C30 C31 C32 N3 175.9(6) . . . . ?
C30 C31 C32 N6 -4.9(9) . . . . ?
C31 N2 C27 C26 178.8(5) . . . . ?
C31 N2 C27 C28 -0.9(9) . . . . ?
C32 N3 N4 N5 -0.3(6) . . . . ?
C33 N5 N6 C32 -176.9(5) . . . . ?
C37 N9 N10 C21 179.6(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 188 electrons were 
found in a volume of 658Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]1[C2H5OC2H5], 1[] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 20 7 '2 ?'
2 0.000 0.000 0.500 287 85 '2 C2H5OC2H5'
3 0.000 0.500 0.000 287 85 '2 C2H5OC2H5'
4 0.000 0.500 0.500 20 7 '2 ?'
5 0.110 0.722 0.860 5 0 ' '
6 0.110 0.778 0.360 5 0 ' '
7 0.264 0.716 0.668 11 1 ' '
8 0.264 0.784 0.168 11 1 ' '
9 0.736 0.216 0.832 11 1 ' '
10 0.736 0.284 0.332 11 1 ' '
11 0.890 0.222 0.640 6 0 ' '
12 0.890 0.278 0.140 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.756
