# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hua8_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1956742'
loop_
_audit_author_name
_audit_author_address
'yujuan zhang'
;North University of China
China
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H26 Mn2 N4 O11, H2 O'
_chemical_formula_sum            'C41 H28 Mn2 N4 O12'
_chemical_formula_weight         878.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   15.6867(16)
_cell_length_b                   14.8573(15)
_cell_length_c                   18.9889(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.799(4)
_cell_angle_gamma                90
_cell_volume                     4415.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      2.927
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0672 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.8860. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.294
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7873
_reflns_number_total             10171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.035
_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)+(0.0527P)²+2.0289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O12(H12A,H12B), O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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 0.01418(2) 0.44114(2) 0.43089(2) 0.02467(8) Uani 1 1 d . . . . .
Mn2 Mn -0.06505(2) 0.85488(2) 0.52143(2) 0.02493(9) Uani 1 1 d . . . . .
O1 O -0.01364(9) 0.58102(9) 0.44980(8) 0.0325(3) Uani 1 1 d . . . . .
O2 O -0.01696(9) 0.70936(9) 0.50562(7) 0.0304(3) Uani 1 1 d . . . . .
O3 O 0.01294(8) 0.92786(9) 0.45218(8) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.12220(9) 1.02181(9) 0.44308(8) 0.0323(3) Uani 1 1 d . . . . .
O5 O -0.07696(11) 0.86064(10) 0.14729(7) 0.0401(4) Uani 1 1 d . . . . .
O6 O 0.03508(12) 0.93442(12) 0.18732(9) 0.0521(5) Uani 1 1 d . . . . .
O7 O 0.14714(9) 0.48554(10) 0.46542(8) 0.0376(4) Uani 1 1 d . . . . .
O8 O 0.12426(9) 0.57413(9) 0.55781(7) 0.0306(3) Uani 1 1 d . . . . .
O9 O 0.57554(11) 0.52734(14) 0.60898(11) 0.0575(5) Uani 1 1 d . . . . .
H9 H 0.6247 0.5429 0.6202 0.086 Uiso 1 1 calc GR . . . .
O10 O 0.56821(12) 0.66324(15) 0.56048(13) 0.0725(6) Uani 1 1 d . . . . .
N1 N 0.02084(11) 0.85394(11) 0.61821(9) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.13107(10) 0.83262(12) 0.69405(9) 0.0300(4) Uani 1 1 d . . . . .
N3 N 0.71279(12) 0.64648(14) 0.87002(10) 0.0437(5) Uani 1 1 d . . . . .
N4 N 0.83608(11) 0.64071(12) 0.93274(9) 0.0334(4) Uani 1 1 d . . . . .
O12 O -0.16089(10) 0.77793(11) 0.57957(9) 0.0494(4) Uani 1 1 d . . . . .
H12A H -0.1829 0.8280 0.5945 0.074 Uiso 1 1 d R . . . .
H12B H -0.1353 0.7392 0.6086 0.074 Uiso 1 1 d R . . . .
C1 C -0.01191(11) 0.66569(12) 0.45004(10) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.09077(12) 0.94528(12) 0.44972(10) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.15186(12) 0.86742(12) 0.45704(10) 0.0249(4) Uani 1 1 d . . . . .
C4 C 0.13285(11) 0.78469(12) 0.42458(9) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.05896(12) 0.77486(12) 0.37140(9) 0.0216(4) Uani 1 1 d . . . . .
C6 C -0.00740(12) 0.71449(12) 0.38148(9) 0.0216(4) Uani 1 1 d . . . . .
C7 C -0.07428(13) 0.70322(14) 0.33076(10) 0.0301(4) Uani 1 1 d . . . . .
H7 H -0.1163 0.6604 0.3372 0.036 Uiso 1 1 calc R . . . .
C8 C -0.07830(13) 0.75580(14) 0.27057(10) 0.0315(5) Uani 1 1 d . . . . .
H8 H -0.1237 0.7494 0.2369 0.038 Uiso 1 1 calc R . . . .
C9 C -0.01478(13) 0.81771(13) 0.26056(9) 0.0268(4) Uani 1 1 d . . . . .
C10 C -0.01854(14) 0.87491(14) 0.19503(10) 0.0300(4) Uani 1 1 d . . . . .
C11 C 0.05401(13) 0.82626(13) 0.30985(10) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.0974 0.8668 0.3017 0.030 Uiso 1 1 calc R . . . .
C12 C 0.18474(12) 0.71095(13) 0.44219(10) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.1734 0.6562 0.4198 0.029 Uiso 1 1 calc R . . . .
C13 C 0.25334(12) 0.71726(13) 0.49268(10) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.30376(12) 0.63731(13) 0.51757(10) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.26624(13) 0.55337(14) 0.52829(11) 0.0294(4) Uani 1 1 d . . . . .
C16 C 0.17131(13) 0.53699(13) 0.51618(11) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.31699(15) 0.48250(16) 0.55473(14) 0.0431(6) Uani 1 1 d . . . . .
H17 H 0.2923 0.4264 0.5608 0.052 Uiso 1 1 calc R . . . .
C18 C 0.40312(15) 0.49391(16) 0.57208(13) 0.0451(6) Uani 1 1 d . . . . .
H18 H 0.4355 0.4464 0.5914 0.054 Uiso 1 1 calc R . . . .
C19 C 0.44118(13) 0.57589(16) 0.56078(12) 0.0359(5) Uani 1 1 d . . . . .
C20 C 0.53483(15) 0.5935(2) 0.57685(13) 0.0471(6) Uani 1 1 d . . . . .
C21 C 0.39154(13) 0.64657(15) 0.53318(11) 0.0329(5) Uani 1 1 d . . . . .
H21 H 0.4175 0.7015 0.5249 0.040 Uiso 1 1 calc R . . . .
C22 C 0.27288(13) 0.80105(14) 0.52224(12) 0.0348(5) Uani 1 1 d . . . . .
H22 H 0.3195 0.8070 0.5548 0.042 Uiso 1 1 calc R . . . .
C23 C 0.22365(13) 0.87534(14) 0.50357(12) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.2387 0.9314 0.5223 0.041 Uiso 1 1 calc R . . . .
C24 C 0.09257(13) 0.80919(14) 0.63094(11) 0.0307(4) Uani 1 1 d . . . . .
H24 H 0.1140 0.7670 0.6005 0.037 Uiso 1 1 calc R . . . .
C25 C 0.21245(13) 0.80206(15) 0.72239(11) 0.0331(5) Uani 1 1 d . . . . .
C26 C 0.26027(15) 0.85711(17) 0.76861(13) 0.0431(6) Uani 1 1 d . . . . .
H26 H 0.2386 0.9123 0.7820 0.052 Uiso 1 1 calc R . . . .
C27 C 0.34041(15) 0.82970(18) 0.79474(14) 0.0489(6) Uani 1 1 d . . . . .
H27 H 0.3722 0.8664 0.8263 0.059 Uiso 1 1 calc R . . . .
C28 C 0.37392(15) 0.74787(19) 0.77437(13) 0.0467(6) Uani 1 1 d . . . . .
C29 C 0.32447(16) 0.69315(19) 0.72874(15) 0.0527(7) Uani 1 1 d . . . . .
H29 H 0.3459 0.6379 0.7152 0.063 Uiso 1 1 calc R . . . .
C30 C 0.24319(15) 0.71987(17) 0.70297(14) 0.0472(6) Uani 1 1 d . . . . .
H30 H 0.2101 0.6824 0.6729 0.057 Uiso 1 1 calc R . . . .
C31 C 0.46181(15) 0.72030(19) 0.80006(13) 0.0495(6) Uani 1 1 d . . . . .
C32 C 0.49642(17) 0.7468(2) 0.86636(15) 0.0607(8) Uani 1 1 d . . . . .
H32 H 0.4640 0.7817 0.8952 0.073 Uiso 1 1 calc R . . . .
C33 C 0.57875(16) 0.7216(2) 0.88993(15) 0.0615(8) Uani 1 1 d . . . . .
H33 H 0.6006 0.7383 0.9348 0.074 Uiso 1 1 calc R . . . .
C34 C 0.62773(15) 0.67228(19) 0.84693(13) 0.0478(6) Uani 1 1 d . . . . .
C35 C 0.76118(14) 0.68004(16) 0.92536(12) 0.0402(5) Uani 1 1 d . . . . .
H35 H 0.7435 0.7255 0.9547 0.048 Uiso 1 1 calc R . . . .
C36 C 0.83631(15) 0.57979(18) 0.87929(14) 0.0479(6) Uani 1 1 d . . . . .
H36 H 0.8817 0.5419 0.8708 0.057 Uiso 1 1 calc R . . . .
C37 C 0.76190(16) 0.5823(2) 0.84069(15) 0.0586(8) Uani 1 1 d . . . . .
H37 H 0.7465 0.5471 0.8014 0.070 Uiso 1 1 calc R . . . .
C38 C 0.59428(18) 0.6455(3) 0.78206(16) 0.0814(12) Uani 1 1 d . . . . .
H38 H 0.6270 0.6111 0.7531 0.098 Uiso 1 1 calc R . . . .
C39 C 0.51173(18) 0.6697(3) 0.75947(16) 0.0811(12) Uani 1 1 d . . . . .
H39 H 0.4897 0.6507 0.7153 0.097 Uiso 1 1 calc R . . . .
C40 C 0.07985(13) 0.89570(15) 0.72305(11) 0.0337(5) Uani 1 1 d . . . . .
H40 H 0.0895 0.9241 0.7665 0.040 Uiso 1 1 calc R . . . .
C41 C 0.01291(14) 0.90812(14) 0.67601(12) 0.0338(5) Uani 1 1 d . . . . .
H41 H -0.0321 0.9476 0.6818 0.041 Uiso 1 1 calc R . . . .
O11 O 0.74106(12) 0.55974(16) 0.63773(12) 0.0767(7) Uani 1 1 d . . . . .
H11A H 0.7739 0.6046 0.6558 0.115 Uiso 1 1 d R . . . .
H11B H 0.7810 0.5409 0.6134 0.115 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn1 3.2095(6) 3_566 ?
Mn1 O1 2.1586(14) . ?
Mn1 O1 2.2900(15) 3_566 ?
Mn1 O2 2.5393(14) 3_566 ?
Mn1 O5 2.1904(15) 2_545 ?
Mn1 O6 2.3270(17) 2_545 ?
Mn1 O7 2.2437(15) . ?
Mn1 O8 2.2081(14) 3_566 ?
Mn2 O2 2.3160(14) . ?
Mn2 O3 2.1481(14) . ?
Mn2 O4 2.1666(14) 3_576 ?
Mn2 N1 2.2055(16) . ?
Mn2 N4 2.2136(17) 4_475 ?
Mn2 O12 2.2374(16) . ?
O1 Mn1 2.2900(15) 3_566 ?
O1 C1 1.258(2) . ?
O2 Mn1 2.5393(14) 3_566 ?
O2 C1 1.246(2) . ?
O3 C2 1.252(2) . ?
O4 Mn2 2.1666(14) 3_576 ?
O4 C2 1.249(2) . ?
O5 Mn1 2.1904(15) 2 ?
O5 C10 1.264(3) . ?
O6 Mn1 2.3272(17) 2 ?
O6 C10 1.236(3) . ?
O7 C16 1.268(2) . ?
O8 Mn1 2.2081(14) 3_566 ?
O8 C16 1.245(2) . ?
O9 H9 0.8200 . ?
O9 C20 1.301(3) . ?
O10 C20 1.211(3) . ?
N1 C24 1.316(3) . ?
N1 C41 1.373(3) . ?
N2 C24 1.351(3) . ?
N2 C25 1.426(2) . ?
N2 C40 1.373(3) . ?
N3 C34 1.429(3) . ?
N3 C35 1.350(3) . ?
N3 C37 1.367(3) . ?
N4 Mn2 2.2137(17) 4_676 ?
N4 C35 1.311(3) . ?
N4 C36 1.360(3) . ?
O12 H12A 0.8753 . ?
O12 H12B 0.8758 . ?
C1 C6 1.496(2) . ?
C2 C3 1.503(3) . ?
C3 C4 1.398(3) . ?
C3 C23 1.390(3) . ?
C4 C5 1.493(2) . ?
C4 C12 1.392(3) . ?
C5 C6 1.397(3) . ?
C5 C11 1.394(3) . ?
C6 C7 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 C10 1.505(3) . ?
C9 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.396(3) . ?
C13 C14 1.487(3) . ?
C13 C22 1.391(3) . ?
C14 C15 1.400(3) . ?
C14 C21 1.396(3) . ?
C15 C16 1.511(3) . ?
C15 C17 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 C20 1.504(3) . ?
C19 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(3) . ?
C25 C30 1.372(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C28 C29 1.387(3) . ?
C28 C31 1.489(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(3) . ?
C31 C39 1.361(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(4) . ?
C34 C38 1.366(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.337(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.345(3) . ?
C41 H41 0.9300 . ?
O11 H11A 0.8967 . ?
O11 H11B 0.8506 . ?

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 Mn1 45.47(4) . 3_566 ?
O1 Mn1 Mn1 42.22(3) 3_566 3_566 ?
O1 Mn1 O1 87.69(5) . 3_566 ?
O1 Mn1 O2 53.47(5) 3_566 3_566 ?
O1 Mn1 O2 140.01(5) . 3_566 ?
O1 Mn1 O5 138.02(6) . 2_545 ?
O1 Mn1 O6 98.27(6) . 2_545 ?
O1 Mn1 O6 157.72(6) 3_566 2_545 ?
O1 Mn1 O7 82.10(6) . . ?
O1 Mn1 O8 82.63(5) . 3_566 ?
O2 Mn1 Mn1 95.19(3) 3_566 3_566 ?
O5 Mn1 Mn1 160.86(4) 2_545 3_566 ?
O5 Mn1 O1 128.56(5) 2_545 3_566 ?
O5 Mn1 O2 81.18(5) 2_545 3_566 ?
O5 Mn1 O6 57.20(6) 2_545 2_545 ?
O5 Mn1 O7 84.70(6) 2_545 . ?
O5 Mn1 O8 119.94(6) 2_545 3_566 ?
O6 Mn1 Mn1 139.20(4) 2_545 3_566 ?
O6 Mn1 O2 114.48(6) 2_545 3_566 ?
O7 Mn1 Mn1 77.13(4) . 3_566 ?
O7 Mn1 O1 79.48(6) . 3_566 ?
O7 Mn1 O2 97.69(5) . 3_566 ?
O7 Mn1 O6 122.50(6) . 2_545 ?
O8 Mn1 Mn1 77.64(4) 3_566 3_566 ?
O8 Mn1 O1 79.68(5) 3_566 3_566 ?
O8 Mn1 O2 81.34(5) 3_566 3_566 ?
O8 Mn1 O6 79.83(6) 3_566 2_545 ?
O8 Mn1 O7 154.56(5) 3_566 . ?
O3 Mn2 O2 100.85(5) . . ?
O3 Mn2 O4 91.59(5) . 3_576 ?
O3 Mn2 N1 99.91(6) . . ?
O3 Mn2 N4 85.30(6) . 4_475 ?
O3 Mn2 O12 171.30(6) . . ?
O4 Mn2 O2 167.09(5) 3_576 . ?
O4 Mn2 N1 89.35(6) 3_576 . ?
O4 Mn2 N4 85.88(6) 3_576 4_475 ?
O4 Mn2 O12 88.46(6) 3_576 . ?
N1 Mn2 O2 85.17(6) . . ?
N1 Mn2 N4 173.05(7) . 4_475 ?
N1 Mn2 O12 88.80(6) . . ?
N4 Mn2 O2 98.44(6) 4_475 . ?
N4 Mn2 O12 86.02(7) 4_475 . ?
O12 Mn2 O2 79.76(6) . . ?
Mn1 O1 Mn1 92.30(5) . 3_566 ?
C1 O1 Mn1 98.14(12) . 3_566 ?
C1 O1 Mn1 163.47(14) . . ?
Mn2 O2 Mn1 139.11(6) . 3_566 ?
C1 O2 Mn1 86.77(11) . 3_566 ?
C1 O2 Mn2 129.45(12) . . ?
C2 O3 Mn2 136.35(13) . . ?
C2 O4 Mn2 124.34(13) . 3_576 ?
C10 O5 Mn1 93.29(13) . 2 ?
C10 O6 Mn1 87.70(13) . 2 ?
C16 O7 Mn1 128.65(13) . . ?
C16 O8 Mn1 130.10(13) . 3_566 ?
C20 O9 H9 109.5 . . ?
C24 N1 Mn2 128.62(14) . . ?
C24 N1 C41 105.72(17) . . ?
C41 N1 Mn2 125.41(13) . . ?
C24 N2 C25 126.08(18) . . ?
C24 N2 C40 107.01(16) . . ?
C40 N2 C25 126.78(17) . . ?
C35 N3 C34 127.2(2) . . ?
C35 N3 C37 105.76(18) . . ?
C37 N3 C34 127.0(2) . . ?
C35 N4 Mn2 130.22(15) . 4_676 ?
C35 N4 C36 105.28(18) . . ?
C36 N4 Mn2 123.44(14) . 4_676 ?
Mn2 O12 H12A 91.0 . . ?
Mn2 O12 H12B 110.6 . . ?
H12A O12 H12B 121.8 . . ?
O1 C1 C6 118.93(17) . . ?
O2 C1 O1 121.41(17) . . ?
O2 C1 C6 119.62(16) . . ?
O3 C2 C3 117.05(16) . . ?
O4 C2 O3 125.77(17) . . ?
O4 C2 C3 117.16(17) . . ?
C4 C3 C2 121.32(17) . . ?
C23 C3 C2 118.59(17) . . ?
C23 C3 C4 119.67(17) . . ?
C3 C4 C5 121.16(16) . . ?
C12 C4 C3 118.78(17) . . ?
C12 C4 C5 120.05(16) . . ?
C6 C5 C4 121.48(16) . . ?
C11 C5 C4 120.74(17) . . ?
C11 C5 C6 117.78(17) . . ?
C5 C6 C1 120.61(16) . . ?
C7 C6 C1 117.95(17) . . ?
C7 C6 C5 121.25(17) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.80(18) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.82(18) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.13(18) . . ?
C8 C9 C11 120.35(17) . . ?
C11 C9 C10 119.50(18) . . ?
O5 C10 C9 119.03(19) . . ?
O6 C10 O5 120.14(18) . . ?
O6 C10 C9 120.83(19) . . ?
C5 C11 H11 119.6 . . ?
C9 C11 C5 120.89(18) . . ?
C9 C11 H11 119.6 . . ?
C4 C12 H12 119.2 . . ?
C4 C12 C13 121.59(18) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 122.29(18) . . ?
C22 C13 C12 118.44(18) . . ?
C22 C13 C14 119.23(17) . . ?
C15 C14 C13 122.56(17) . . ?
C21 C14 C13 119.03(18) . . ?
C21 C14 C15 118.38(18) . . ?
C14 C15 C16 122.74(17) . . ?
C17 C15 C14 119.34(19) . . ?
C17 C15 C16 117.82(19) . . ?
O7 C16 C15 117.03(18) . . ?
O8 C16 O7 126.12(19) . . ?
O8 C16 C15 116.84(17) . . ?
C15 C17 H17 119.3 . . ?
C18 C17 C15 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 123.3(2) . . ?
C18 C19 C21 119.3(2) . . ?
C21 C19 C20 117.4(2) . . ?
O9 C20 C19 114.0(2) . . ?
O10 C20 O9 124.0(2) . . ?
O10 C20 C19 122.0(2) . . ?
C14 C21 H21 119.1 . . ?
C19 C21 C14 121.7(2) . . ?
C19 C21 H21 119.1 . . ?
C13 C22 H22 119.8 . . ?
C23 C22 C13 120.50(19) . . ?
C23 C22 H22 119.8 . . ?
C3 C23 H23 119.6 . . ?
C22 C23 C3 120.78(19) . . ?
C22 C23 H23 119.6 . . ?
N1 C24 N2 111.06(19) . . ?
N1 C24 H24 124.5 . . ?
N2 C24 H24 124.5 . . ?
C26 C25 N2 119.0(2) . . ?
C30 C25 N2 120.23(19) . . ?
C30 C25 C26 120.7(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C31 120.6(2) . . ?
C29 C28 C27 118.7(2) . . ?
C29 C28 C31 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.3(2) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C28 121.0(2) . . ?
C39 C31 C28 121.4(2) . . ?
C39 C31 C32 117.6(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 N3 120.6(2) . . ?
C38 C34 N3 119.6(2) . . ?
C38 C34 C33 119.8(2) . . ?
N3 C35 H35 124.1 . . ?
N4 C35 N3 111.8(2) . . ?
N4 C35 H35 124.1 . . ?
N4 C36 H36 124.9 . . ?
C37 C36 N4 110.2(2) . . ?
C37 C36 H36 124.9 . . ?
N3 C37 H37 126.5 . . ?
C36 C37 N3 106.9(2) . . ?
C36 C37 H37 126.5 . . ?
C34 C38 H38 120.0 . . ?
C34 C38 C39 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C31 C39 C38 122.0(2) . . ?
C31 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
N2 C40 H40 126.9 . . ?
C41 C40 N2 106.20(19) . . ?
C41 C40 H40 126.9 . . ?
N1 C41 H41 125.0 . . ?
C40 C41 N1 110.01(19) . . ?
C40 C41 H41 125.0 . . ?
H11A O11 H11B 91.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -133.6(4) . . . . ?
Mn1 O1 C1 O2 -5.0(2) 3_566 . . . ?
Mn1 O1 C1 C6 177.63(14) 3_566 . . . ?
Mn1 O1 C1 C6 49.0(5) . . . . ?
Mn1 O2 C1 O1 4.45(18) 3_566 . . . ?
Mn1 O2 C1 C6 -178.17(16) 3_566 . . . ?
Mn1 O5 C10 O6 13.4(2) 2 . . . ?
Mn1 O5 C10 C9 -165.80(16) 2 . . . ?
Mn1 O6 C10 O5 -12.6(2) 2 . . . ?
Mn1 O6 C10 C9 166.60(17) 2 . . . ?
Mn1 O7 C16 O8 -0.2(3) . . . . ?
Mn1 O7 C16 C15 178.45(13) . . . . ?
Mn1 O8 C16 O7 6.3(3) 3_566 . . . ?
Mn1 O8 C16 C15 -172.36(12) 3_566 . . . ?
Mn2 O2 C1 O1 -154.65(14) . . . . ?
Mn2 O2 C1 C6 22.7(3) . . . . ?
Mn2 O3 C2 O4 -127.76(19) . . . . ?
Mn2 O3 C2 C3 50.8(3) . . . . ?
Mn2 O4 C2 O3 28.1(3) 3_576 . . . ?
Mn2 O4 C2 C3 -150.45(13) 3_576 . . . ?
Mn2 N1 C24 N2 174.23(13) . . . . ?
Mn2 N1 C41 C40 -174.72(15) . . . . ?
Mn2 N4 C35 N3 -167.58(16) 4_676 . . . ?
Mn2 N4 C36 C37 168.8(2) 4_676 . . . ?
O1 C1 C6 C5 -123.1(2) . . . . ?
O1 C1 C6 C7 61.8(2) . . . . ?
O2 C1 C6 C5 59.5(3) . . . . ?
O2 C1 C6 C7 -115.6(2) . . . . ?
O3 C2 C3 C4 40.1(3) . . . . ?
O3 C2 C3 C23 -132.4(2) . . . . ?
O4 C2 C3 C4 -141.22(19) . . . . ?
O4 C2 C3 C23 46.2(3) . . . . ?
N2 C25 C26 C27 -177.9(2) . . . . ?
N2 C25 C30 C29 177.1(2) . . . . ?
N2 C40 C41 N1 0.2(3) . . . . ?
N3 C34 C38 C39 179.5(3) . . . . ?
N4 C36 C37 N3 0.1(4) . . . . ?
C1 C6 C7 C8 171.59(18) . . . . ?
C2 C3 C4 C5 10.9(3) . . . . ?
C2 C3 C4 C12 -169.73(17) . . . . ?
C2 C3 C23 C22 167.8(2) . . . . ?
C3 C4 C5 C6 -120.7(2) . . . . ?
C3 C4 C5 C11 59.1(2) . . . . ?
C3 C4 C12 C13 1.9(3) . . . . ?
C4 C3 C23 C22 -4.9(3) . . . . ?
C4 C5 C6 C1 7.5(3) . . . . ?
C4 C5 C6 C7 -177.60(18) . . . . ?
C4 C5 C11 C9 -179.60(17) . . . . ?
C4 C12 C13 C14 173.46(18) . . . . ?
C4 C12 C13 C22 -4.3(3) . . . . ?
C5 C4 C12 C13 -178.73(17) . . . . ?
C5 C6 C7 C8 -3.5(3) . . . . ?
C6 C5 C11 C9 0.2(3) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 179.75(19) . . . . ?
C7 C8 C9 C11 1.3(3) . . . . ?
C8 C9 C10 O5 -5.2(3) . . . . ?
C8 C9 C10 O6 175.6(2) . . . . ?
C8 C9 C11 C5 -2.2(3) . . . . ?
C10 C9 C11 C5 179.38(17) . . . . ?
C11 C5 C6 C1 -172.34(17) . . . . ?
C11 C5 C6 C7 2.6(3) . . . . ?
C11 C9 C10 O5 173.22(18) . . . . ?
C11 C9 C10 O6 -6.0(3) . . . . ?
C12 C4 C5 C6 59.9(2) . . . . ?
C12 C4 C5 C11 -120.3(2) . . . . ?
C12 C13 C14 C15 -38.2(3) . . . . ?
C12 C13 C14 C21 144.0(2) . . . . ?
C12 C13 C22 C23 2.1(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C17 -177.1(2) . . . . ?
C13 C14 C21 C19 175.9(2) . . . . ?
C13 C22 C23 C3 2.5(3) . . . . ?
C14 C13 C22 C23 -175.7(2) . . . . ?
C14 C15 C16 O7 112.6(2) . . . . ?
C14 C15 C16 O8 -68.6(3) . . . . ?
C14 C15 C17 C18 1.5(4) . . . . ?
C15 C14 C21 C19 -2.0(3) . . . . ?
C15 C17 C18 C19 -2.5(4) . . . . ?
C16 C15 C17 C18 -175.2(2) . . . . ?
C17 C15 C16 O7 -70.8(3) . . . . ?
C17 C15 C16 O8 108.0(2) . . . . ?
C17 C18 C19 C20 -178.8(2) . . . . ?
C17 C18 C19 C21 1.2(4) . . . . ?
C18 C19 C20 O9 -6.5(3) . . . . ?
C18 C19 C20 O10 173.1(3) . . . . ?
C18 C19 C21 C14 1.0(3) . . . . ?
C20 C19 C21 C14 -179.0(2) . . . . ?
C21 C14 C15 C16 177.24(19) . . . . ?
C21 C14 C15 C17 0.7(3) . . . . ?
C21 C19 C20 O9 173.5(2) . . . . ?
C21 C19 C20 O10 -6.9(4) . . . . ?
C22 C13 C14 C15 139.5(2) . . . . ?
C22 C13 C14 C21 -38.3(3) . . . . ?
C23 C3 C4 C5 -176.69(18) . . . . ?
C23 C3 C4 C12 2.7(3) . . . . ?
C24 N1 C41 C40 0.1(2) . . . . ?
C24 N2 C25 C26 151.4(2) . . . . ?
C24 N2 C25 C30 -27.4(3) . . . . ?
C24 N2 C40 C41 -0.4(2) . . . . ?
C25 N2 C24 N1 -175.46(19) . . . . ?
C25 N2 C40 C41 175.5(2) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C26 C27 C28 C29 -1.7(4) . . . . ?
C26 C27 C28 C31 177.3(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C28 C31 C32 31.7(4) . . . . ?
C27 C28 C31 C39 -147.3(3) . . . . ?
C28 C29 C30 C25 0.9(4) . . . . ?
C28 C31 C32 C33 -179.4(3) . . . . ?
C28 C31 C39 C38 178.4(3) . . . . ?
C29 C28 C31 C32 -149.4(3) . . . . ?
C29 C28 C31 C39 31.6(5) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C31 C28 C29 C30 -178.1(3) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C31 C39 C38 -0.6(6) . . . . ?
C32 C33 C34 N3 179.5(3) . . . . ?
C32 C33 C34 C38 -2.2(5) . . . . ?
C33 C34 C38 C39 1.2(6) . . . . ?
C34 N3 C35 N4 179.1(2) . . . . ?
C34 N3 C37 C36 -179.5(3) . . . . ?
C34 C38 C39 C31 0.3(6) . . . . ?
C35 N3 C34 C33 -15.1(4) . . . . ?
C35 N3 C34 C38 166.5(3) . . . . ?
C35 N3 C37 C36 0.3(3) . . . . ?
C35 N4 C36 C37 -0.5(3) . . . . ?
C36 N4 C35 N3 0.7(3) . . . . ?
C37 N3 C34 C33 164.6(3) . . . . ?
C37 N3 C34 C38 -13.8(5) . . . . ?
C37 N3 C35 N4 -0.6(3) . . . . ?
C39 C31 C32 C33 -0.4(5) . . . . ?
C40 N2 C24 N1 0.5(2) . . . . ?
C40 N2 C25 C26 -23.7(3) . . . . ?
C40 N2 C25 C30 157.4(2) . . . . ?
C41 N1 C24 N2 -0.3(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.301
2 0 0 2.603
1 1 0 1.890
0 2 0 2.742
-1 1 1 2.131
0 1 1 1.742
1 1 1 2.217
-1 0 2 2.438
0 0 2 2.150
1 0 2 2.586
-1 1 2 2.797
0 1 2 2.550

_platon_squeeze_details          
;
TITL hua8_0m   P 1 21/c 1   R = 0.06
CELL   15.6867   14.8573   18.9889     90.00     93.80     90.00
SPGR P21/c
# Solvent Accessible Volume =      1029
# Electrons Found in S.A.V. =       244
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.797 0.510 0.297 !       2.40 eA-3
Q102 0.705 0.751 0.157 !       2.01 eA-3
C103 0.741 0.628 0.175 !       1.93 eA-3
C104 0.404 0.047 0.308 !       1.44 eA-3
C105 0.396 0.488 0.835 !       1.38 eA-3
C106 0.668 0.517 0.134 !       1.28 eA-3
C107 0.238 0.053 0.296 !       1.24 eA-3
C108 0.552 0.577 0.181 !       1.18 eA-3
C109 0.408 0.073 0.403 !       1.05 eA-3
C110 0.468 0.548 0.065 !       1.00 eA-3
C111 0.500 0.093 0.449 !       0.99 eA-3
C112 0.333 0.155 0.293 !       0.98 eA-3
C113 0.625 0.629 0.171 !       0.97 eA-3
C114 0.564 0.578 0.047 !       0.97 eA-3
C115 0.409 0.044 0.451 !       0.97 eA-3
C116 0.551 0.013 0.455 !       0.94 eA-3
C117 0.311 0.138 0.234 !       0.94 eA-3
C118 0.299 0.164 0.215 !       0.90 eA-3
C119 0.435 0.457-0.006 !       0.90 eA-3
C120 0.666 0.685 0.180 !       0.86 eA-3
C121 0.448 0.542 0.096 !       0.85 eA-3
C122 0.461 0.928 0.616 !       0.84 eA-3
C123 0.498 0.134 0.356 !       0.83 eA-3
C124 0.330 0.377 0.838 !       0.83 eA-3
C125 0.511 0.500 0.033 !       0.81 eA-3
C126 0.740 0.533 0.273 !       0.79 eA-3
C127 0.528 0.433 0.844 !       0.78 eA-3
C128 0.314 0.401 0.744 !       0.75 eA-3
Q129 0.153 0.213 0.393 !       0.72 eA-3
Q130 0.270 0.337 0.464 !       0.71 eA-3
C131 0.566 0.496 0.016 !       0.67 eA-3
Q132 0.184 0.298 0.914 !       0.65 eA-3
Q133 0.843 0.734 0.588 !       0.57 eA-3
C134 0.530 0.447 0.056 !       0.56 eA-3
C135 0.489 0.488 0.109 !       0.53 eA-3
C136 0.594 0.848 0.586 !       0.51 eA-3
;
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 0.500 0.000 0.500 515 123 ' '
2 0.500 0.500 1.000 514 123 ' '

_platon_squeeze_void_probe_radius 1.20

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

data_huj4_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1974347'
loop_
_audit_author_name
_audit_author_address
'yujuan zhang'
;North University of China
China
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2018-02-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5467)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Mn2 N2 O13, H2 O'
_chemical_formula_sum            'C29 H28 Mn2 N2 O14'
_chemical_formula_weight         738.41
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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/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                   13.2419(7)
_cell_length_b                   15.4637(7)
_cell_length_c                   18.8598(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.908(2)
_cell_angle_gamma                90
_cell_volume                     3674.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      22.528
_cell_measurement_theta_min      3.091
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0830 before and 0.0735 after correction. The Ratio of minimum to maximum transmission is 0.9046. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             7503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.018
_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)+(0.0806P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1636
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C13, N1, C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Free rotating group:
 O14(H14D,H14E)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C16(H16), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
4.e Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_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 0.71252(5) 0.42690(4) 0.20143(4) 0.0188(2) Uani 1 1 d . . . . .
Mn2 Mn 0.69257(6) 0.65640(4) 0.27459(4) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.7886(2) 0.29183(19) 0.26003(16) 0.0242(8) Uani 1 1 d . . . . .
O2 O 0.8472(3) 0.41640(19) 0.31284(17) 0.0290(8) Uani 1 1 d . . . . .
O3 O 0.7899(2) 0.07325(18) 0.31452(16) 0.0229(7) Uani 1 1 d . . . . .
O4 O 0.6781(3) -0.0051(2) 0.3517(2) 0.0373(9) Uani 1 1 d . . . . .
O5 O 0.6048(2) 0.4239(2) 0.26490(17) 0.0267(8) Uani 1 1 d . . . . .
O6 O 0.6660(2) 0.5427(2) 0.33257(18) 0.0289(8) Uani 1 1 d . . . . .
O7 O 0.5232(3) 0.6577(2) 0.21957(19) 0.0380(9) Uani 1 1 d . . . . .
O8 O 0.8665(3) 0.6540(2) 0.3204(2) 0.0381(9) Uani 1 1 d . . . . .
O9 O 0.6803(3) 0.7228(2) 0.37292(18) 0.0406(9) Uani 1 1 d . . . . .
H9A H 0.7353 0.7520 0.3949 0.061 Uiso 1 1 d R . . . .
H9B H 0.6781 0.6940 0.4104 0.061 Uiso 1 1 d R . . . .
O10 O 0.2761(3) 0.3677(2) 0.4926(2) 0.0394(9) Uani 1 1 d . . . . .
O11 O 0.2519(3) 0.5100(2) 0.4857(2) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.2073 0.4983 0.5078 0.062 Uiso 1 1 calc GR . . . .
O12 O 1.1679(3) 0.1540(2) 0.60569(18) 0.0368(9) Uani 1 1 d . . . . .
O13 O 1.0298(3) 0.0710(3) 0.5920(2) 0.0526(11) Uani 1 1 d . . . . .
N1 N 0.3696(4) 0.6089(3) 0.1397(3) 0.0588(13) Uani 1 1 d . U . . .
N2 N 1.0323(3) 0.7094(3) 0.3433(3) 0.0421(12) Uani 1 1 d . . . . .
C1 C 0.8418(3) 0.3358(3) 0.3153(2) 0.0204(10) Uani 1 1 d . . . . .
C2 C 0.8997(3) 0.2875(3) 0.3855(2) 0.0201(10) Uani 1 1 d . . . . .
C3 C 0.8453(3) 0.2260(3) 0.4144(2) 0.0157(10) Uani 1 1 d . . . . .
C4 C 0.7281(3) 0.2226(3) 0.3898(2) 0.0161(10) Uani 1 1 d . . . . .
C5 C 0.6679(4) 0.1478(3) 0.3639(2) 0.0213(11) Uani 1 1 d . . . . .
C6 C 0.7151(4) 0.0675(3) 0.3437(2) 0.0214(11) Uani 1 1 d . . . . .
C7 C 0.5580(4) 0.1497(3) 0.3495(3) 0.0319(13) Uani 1 1 d . . . . .
H7 H 0.5181 0.0982 0.3346 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5066(4) 0.2253(3) 0.3564(3) 0.0291(12) Uani 1 1 d . . . . .
H8 H 0.4318 0.2258 0.3461 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5653(4) 0.3011(3) 0.3786(2) 0.0213(11) Uani 1 1 d . . . . .
C10 C 0.5075(4) 0.3824(3) 0.3853(3) 0.0212(11) Uani 1 1 d . . . . .
C11 C 0.5303(3) 0.4638(3) 0.3596(2) 0.0210(11) Uani 1 1 d . . . . .
C12 C 0.6066(4) 0.4772(3) 0.3157(3) 0.0222(11) Uani 1 1 d . . . . .
C13 C 0.4735(4) 0.6097(3) 0.1686(3) 0.0417(13) Uani 1 1 d . U . . .
H13 H 0.5131 0.5706 0.1487 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3158(5) 0.5535(4) 0.0753(4) 0.0689(16) Uani 1 1 d . U . . .
H14A H 0.3688 0.5187 0.0615 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.2775 0.5899 0.0330 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.2655 0.5152 0.0886 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.3043(5) 0.6701(5) 0.1657(4) 0.0821(19) Uani 1 1 d . U . . .
H15A H 0.2786 0.6423 0.2035 0.123 Uiso 1 1 calc GR . . . .
H15B H 0.2436 0.6880 0.1236 0.123 Uiso 1 1 calc GR . . . .
H15C H 0.3469 0.7209 0.1873 0.123 Uiso 1 1 calc GR . . . .
C16 C 0.9288(4) 0.7102(3) 0.3119(3) 0.0325(13) Uani 1 1 d . . . . .
H16 H 0.8993 0.7575 0.2801 0.039 Uiso 1 1 calc R . . . .
C17 C 1.1003(4) 0.7786(4) 0.3307(3) 0.0519(16) Uani 1 1 d . . . . .
H17A H 1.1528 0.7541 0.3094 0.078 Uiso 1 1 calc GR . . . .
H17B H 1.1370 0.8067 0.3782 0.078 Uiso 1 1 calc GR . . . .
H17C H 1.0568 0.8212 0.2962 0.078 Uiso 1 1 calc GR . . . .
C18 C 1.0835(5) 0.6396(4) 0.3925(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 1.0427 0.6262 0.4266 0.108 Uiso 1 1 calc GR . . . .
H18B H 1.1556 0.6571 0.4213 0.108 Uiso 1 1 calc GR . . . .
H18C H 1.0868 0.5882 0.3629 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.4749(4) 0.5372(3) 0.3726(3) 0.0305(12) Uani 1 1 d . . . . .
H19 H 0.4904 0.5924 0.3564 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3992(4) 0.5304(3) 0.4082(3) 0.0291(12) Uani 1 1 d . . . . .
H20 H 0.3623 0.5805 0.4156 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3762(4) 0.4511(3) 0.4334(3) 0.0230(11) Uani 1 1 d . . . . .
C22 C 0.2968(4) 0.4382(3) 0.4731(3) 0.0283(12) Uani 1 1 d . . . . .
C23 C 0.4314(3) 0.3788(3) 0.4216(2) 0.0228(11) Uani 1 1 d . . . . .
H23 H 0.4161 0.3244 0.4393 0.027 Uiso 1 1 calc R . . . .
C24 C 0.6750(3) 0.2980(3) 0.3967(2) 0.0208(10) Uani 1 1 d . . . . .
H24 H 0.7149 0.3490 0.4143 0.025 Uiso 1 1 calc R . . . .
C25 C 0.9045(4) 0.1747(3) 0.4737(2) 0.0196(11) Uani 1 1 d . . . . .
H25 H 0.8697 0.1308 0.4926 0.024 Uiso 1 1 calc R . . . .
C26 C 1.0126(4) 0.1865(3) 0.5054(2) 0.0229(11) Uani 1 1 d . . . . .
C27 C 1.0722(4) 0.1318(3) 0.5715(3) 0.0294(12) Uani 1 1 d . . . . .
C28 C 1.0631(4) 0.2510(3) 0.4785(3) 0.0312(12) Uani 1 1 d . . . . .
H28 H 1.1368 0.2607 0.5011 0.037 Uiso 1 1 calc R . . . .
C29 C 1.0069(4) 0.3014(3) 0.4189(3) 0.0282(12) Uani 1 1 d . . . . .
H29 H 1.0422 0.3457 0.4008 0.034 Uiso 1 1 calc R . . . .
O14 O 0.1071(3) 0.4894(3) 0.5527(2) 0.0504(11) Uani 1 1 d . . . . .
H14D H 0.1124 0.5156 0.5945 0.076 Uiso 1 1 d G . . . .
H14E H 0.0999 0.4341 0.5581 0.076 Uiso 1 1 d G . . . .


_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 2.432(3) . ?
Mn1 O2 2.306(3) . ?
Mn1 O3 2.282(3) 2_655 ?
Mn1 O4 2.258(3) 2_655 ?
Mn1 O5 2.126(3) . ?
Mn1 O12 2.126(3) 4_565 ?
Mn2 O1 2.230(3) 2_655 ?
Mn2 O3 2.185(3) 2_655 ?
Mn2 O6 2.156(3) . ?
Mn2 O7 2.163(3) . ?
Mn2 O8 2.197(3) . ?
Mn2 O9 2.169(3) . ?
O1 Mn2 2.230(3) 2_645 ?
O1 C1 1.262(5) . ?
O2 C1 1.250(5) . ?
O3 Mn1 2.282(3) 2_645 ?
O3 Mn2 2.185(3) 2_645 ?
O3 C6 1.275(5) . ?
O4 Mn1 2.258(3) 2_645 ?
O4 C6 1.253(5) . ?
O5 C12 1.257(5) . ?
O6 C12 1.262(5) . ?
O7 C13 1.233(6) . ?
O8 C16 1.241(6) . ?
O10 C22 1.208(5) . ?
O11 C22 1.316(5) . ?
O12 Mn1 2.126(3) 4_666 ?
O12 C27 1.280(6) . ?
O13 C27 1.218(6) . ?
N1 C13 1.316(7) . ?
N1 C14 1.478(7) . ?
N1 C15 1.464(8) . ?
N2 C16 1.316(6) . ?
N2 C17 1.463(6) . ?
N2 C18 1.450(7) . ?
C1 C2 1.507(6) . ?
C2 C3 1.401(6) . ?
C2 C29 1.382(6) . ?
C3 C4 1.478(6) . ?
C3 C25 1.398(6) . ?
C4 C5 1.406(6) . ?
C4 C24 1.388(6) . ?
C5 C6 1.491(6) . ?
C5 C7 1.395(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.497(6) . ?
C9 C24 1.387(6) . ?
C10 C11 1.415(6) . ?
C10 C23 1.383(6) . ?
C11 C12 1.505(6) . ?
C11 C19 1.414(6) . ?
C19 C20 1.370(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.480(6) . ?
C21 C23 1.391(6) . ?
C25 C26 1.384(6) . ?
C26 C27 1.513(6) . ?
C26 C28 1.379(6) . ?
C28 C29 1.383(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 55.19(10) . . ?
O3 Mn1 O1 153.98(10) 2_655 . ?
O3 Mn1 O2 99.52(10) 2_655 . ?
O4 Mn1 O1 111.64(11) 2_655 . ?
O4 Mn1 O2 90.86(13) 2_655 . ?
O4 Mn1 O3 57.63(11) 2_655 2_655 ?
O5 Mn1 O1 88.94(11) . . ?
O5 Mn1 O2 87.15(12) . . ?
O5 Mn1 O3 96.39(11) . 2_655 ?
O5 Mn1 O4 153.23(12) . 2_655 ?
O12 Mn1 O1 81.30(11) 4_565 . ?
O12 Mn1 O2 131.89(12) 4_565 . ?
O12 Mn1 O3 118.85(12) 4_565 2_655 ?
O12 Mn1 O4 86.88(14) 4_565 2_655 ?
O12 Mn1 O5 113.98(13) 4_565 . ?
O3 Mn2 O1 106.22(11) 2_655 2_655 ?
O3 Mn2 O8 86.89(12) 2_655 . ?
O6 Mn2 O1 164.72(12) . 2_655 ?
O6 Mn2 O3 89.02(11) . 2_655 ?
O6 Mn2 O7 86.79(13) . . ?
O6 Mn2 O8 95.87(13) . . ?
O6 Mn2 O9 83.42(12) . . ?
O7 Mn2 O1 92.48(12) . 2_655 ?
O7 Mn2 O3 88.67(12) . 2_655 ?
O7 Mn2 O8 174.77(14) . . ?
O7 Mn2 O9 93.79(13) . . ?
O8 Mn2 O1 86.13(12) . 2_655 ?
O9 Mn2 O1 81.40(12) . 2_655 ?
O9 Mn2 O3 171.90(12) . 2_655 ?
O9 Mn2 O8 90.99(13) . . ?
Mn2 O1 Mn1 137.85(14) 2_645 . ?
C1 O1 Mn1 87.8(2) . . ?
C1 O1 Mn2 131.5(3) . 2_645 ?
C1 O2 Mn1 93.9(3) . . ?
Mn2 O3 Mn1 118.86(13) 2_645 2_645 ?
C6 O3 Mn1 90.4(3) . 2_645 ?
C6 O3 Mn2 130.8(3) . 2_645 ?
C6 O4 Mn1 92.1(3) . 2_645 ?
C12 O5 Mn1 123.8(3) . . ?
C12 O6 Mn2 135.5(3) . . ?
C13 O7 Mn2 126.4(4) . . ?
C16 O8 Mn2 126.6(3) . . ?
C27 O12 Mn1 104.1(3) . 4_666 ?
C13 N1 C14 121.6(5) . . ?
C13 N1 C15 120.4(5) . . ?
C15 N1 C14 117.7(5) . . ?
C16 N2 C17 121.9(5) . . ?
C16 N2 C18 120.8(5) . . ?
C18 N2 C17 117.3(5) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 O1 122.0(4) . . ?
O2 C1 C2 120.5(4) . . ?
C3 C2 C1 119.7(4) . . ?
C29 C2 C1 119.8(4) . . ?
C29 C2 C3 120.5(4) . . ?
C2 C3 C4 121.2(4) . . ?
C25 C3 C2 117.9(4) . . ?
C25 C3 C4 120.5(4) . . ?
C5 C4 C3 124.5(4) . . ?
C24 C4 C3 117.0(4) . . ?
C24 C4 C5 118.3(4) . . ?
C4 C5 C6 122.5(4) . . ?
C7 C5 C4 119.7(4) . . ?
C7 C5 C6 117.5(4) . . ?
O3 C6 C5 119.6(4) . . ?
O4 C6 O3 119.9(4) . . ?
O4 C6 C5 120.4(4) . . ?
C8 C7 C5 121.0(4) . . ?
C7 C8 C9 119.6(4) . . ?
C8 C9 C10 118.5(4) . . ?
C24 C9 C8 119.2(4) . . ?
C24 C9 C10 122.2(4) . . ?
C11 C10 C9 123.4(4) . . ?
C23 C10 C9 118.5(4) . . ?
C23 C10 C11 118.1(4) . . ?
C10 C11 C12 124.1(4) . . ?
C19 C11 C10 118.6(4) . . ?
C19 C11 C12 117.2(4) . . ?
O5 C12 O6 125.7(4) . . ?
O5 C12 C11 118.0(4) . . ?
O6 C12 C11 116.3(4) . . ?
O7 C13 N1 124.6(6) . . ?
O8 C16 N2 125.3(5) . . ?
C20 C19 C11 121.3(4) . . ?
C19 C20 C21 120.6(4) . . ?
C20 C21 C22 124.1(4) . . ?
C20 C21 C23 118.4(4) . . ?
C23 C21 C22 117.5(4) . . ?
O10 C22 O11 123.3(5) . . ?
O10 C22 C21 122.6(4) . . ?
O11 C22 C21 114.1(4) . . ?
C10 C23 C21 123.0(4) . . ?
C9 C24 C4 121.9(4) . . ?
C26 C25 C3 121.5(4) . . ?
C25 C26 C27 119.4(4) . . ?
C28 C26 C25 119.4(4) . . ?
C28 C26 C27 121.2(4) . . ?
O12 C27 C26 116.8(4) . . ?
O13 C27 O12 121.9(5) . . ?
O13 C27 C26 121.3(5) . . ?
C26 C28 C29 120.4(4) . . ?
C2 C29 C28 120.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -10.9(4) . . . . ?
Mn1 O1 C1 C2 169.1(4) . . . . ?
Mn1 O2 C1 O1 11.5(4) . . . . ?
Mn1 O2 C1 C2 -168.5(4) . . . . ?
Mn1 O3 C6 O4 1.1(4) 2_645 . . . ?
Mn1 O3 C6 C5 -175.1(4) 2_645 . . . ?
Mn1 O4 C6 O3 -1.2(4) 2_645 . . . ?
Mn1 O4 C6 C5 175.1(4) 2_645 . . . ?
Mn1 O5 C12 O6 5.5(6) . . . . ?
Mn1 O5 C12 C11 -176.0(3) . . . . ?
Mn1 O12 C27 O13 -6.1(6) 4_666 . . . ?
Mn1 O12 C27 C26 172.2(3) 4_666 . . . ?
Mn2 O1 C1 O2 152.1(3) 2_645 . . . ?
Mn2 O1 C1 C2 -27.9(6) 2_645 . . . ?
Mn2 O3 C6 O4 131.2(4) 2_645 . . . ?
Mn2 O3 C6 C5 -45.1(6) 2_645 . . . ?
Mn2 O6 C12 O5 58.2(6) . . . . ?
Mn2 O6 C12 C11 -120.3(4) . . . . ?
Mn2 O7 C13 N1 175.5(4) . . . . ?
Mn2 O8 C16 N2 176.0(4) . . . . ?
O1 C1 C2 C3 -49.9(6) . . . . ?
O1 C1 C2 C29 127.2(5) . . . . ?
O2 C1 C2 C3 130.1(5) . . . . ?
O2 C1 C2 C29 -52.8(6) . . . . ?
C1 C2 C3 C4 -15.7(6) . . . . ?
C1 C2 C3 C25 171.8(4) . . . . ?
C1 C2 C29 C28 -173.1(4) . . . . ?
C2 C3 C4 C5 128.1(5) . . . . ?
C2 C3 C4 C24 -55.4(6) . . . . ?
C2 C3 C25 C26 2.9(6) . . . . ?
C3 C2 C29 C28 4.0(7) . . . . ?
C3 C4 C5 C6 -12.9(7) . . . . ?
C3 C4 C5 C7 173.3(4) . . . . ?
C3 C4 C24 C9 -176.9(4) . . . . ?
C3 C25 C26 C27 177.5(4) . . . . ?
C3 C25 C26 C28 0.8(7) . . . . ?
C4 C3 C25 C26 -169.6(4) . . . . ?
C4 C5 C6 O3 -34.3(6) . . . . ?
C4 C5 C6 O4 149.4(4) . . . . ?
C4 C5 C7 C8 3.5(7) . . . . ?
C5 C4 C24 C9 -0.2(6) . . . . ?
C5 C7 C8 C9 -0.4(7) . . . . ?
C6 C5 C7 C8 -170.6(4) . . . . ?
C7 C5 C6 O3 139.6(4) . . . . ?
C7 C5 C6 O4 -36.7(6) . . . . ?
C7 C8 C9 C10 179.7(4) . . . . ?
C7 C8 C9 C24 -3.0(7) . . . . ?
C8 C9 C10 C11 -137.2(5) . . . . ?
C8 C9 C10 C23 46.0(6) . . . . ?
C8 C9 C24 C4 3.3(7) . . . . ?
C9 C10 C11 C12 6.6(7) . . . . ?
C9 C10 C11 C19 -176.4(4) . . . . ?
C9 C10 C23 C21 177.4(4) . . . . ?
C10 C9 C24 C4 -179.5(4) . . . . ?
C10 C11 C12 O5 42.2(6) . . . . ?
C10 C11 C12 O6 -139.2(4) . . . . ?
C10 C11 C19 C20 -1.1(7) . . . . ?
C11 C10 C23 C21 0.5(7) . . . . ?
C11 C19 C20 C21 1.0(8) . . . . ?
C12 C11 C19 C20 176.1(4) . . . . ?
C14 N1 C13 O7 175.9(5) . . . . ?
C15 N1 C13 O7 2.6(9) . . . . ?
C17 N2 C16 O8 -179.6(5) . . . . ?
C18 N2 C16 O8 0.0(8) . . . . ?
C19 C11 C12 O5 -134.9(4) . . . . ?
C19 C11 C12 O6 43.8(6) . . . . ?
C19 C20 C21 C22 179.2(5) . . . . ?
C19 C20 C21 C23 -0.1(7) . . . . ?
C20 C21 C22 O10 177.8(5) . . . . ?
C20 C21 C22 O11 -2.9(7) . . . . ?
C20 C21 C23 C10 -0.6(7) . . . . ?
C22 C21 C23 C10 180.0(4) . . . . ?
C23 C10 C11 C12 -176.6(4) . . . . ?
C23 C10 C11 C19 0.4(7) . . . . ?
C23 C21 C22 O10 -2.8(7) . . . . ?
C23 C21 C22 O11 176.5(4) . . . . ?
C24 C4 C5 C6 170.6(4) . . . . ?
C24 C4 C5 C7 -3.2(6) . . . . ?
C24 C9 C10 C11 45.5(7) . . . . ?
C24 C9 C10 C23 -131.2(5) . . . . ?
C25 C3 C4 C5 -59.7(6) . . . . ?
C25 C3 C4 C24 116.9(4) . . . . ?
C25 C26 C27 O12 -169.6(4) . . . . ?
C25 C26 C27 O13 8.7(7) . . . . ?
C25 C26 C28 C29 -2.2(7) . . . . ?
C26 C28 C29 C2 -0.2(7) . . . . ?
C27 C26 C28 C29 -178.8(4) . . . . ?
C28 C26 C27 O12 7.0(7) . . . . ?
C28 C26 C27 O13 -174.7(5) . . . . ?
C29 C2 C3 C4 167.2(4) . . . . ?
C29 C2 C3 C25 -5.3(6) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.234
1 1 0 2.085
0 2 0 2.634
-1 0 1 1.665
1 0 1 2.243
-1 1 1 2.123
0 1 1 1.738
1 1 1 2.601
-1 2 1 3.117
0 2 1 2.869
-2 0 2 3.331
0 0 2 2.270
-1 1 2 2.692
0 1 2 2.624

_platon_squeeze_details          
;
TITL huj4_0m   P 1 21/n 1   R = 0.09
CELL   13.2419   15.4637   18.8598     90.00    107.91     90.00
SPGR P21/n
# Solvent Accessible Volume =       873
# Electrons Found in S.A.V. =       221
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.046 0.643 0.955 !       2.18 eA-3
C102 0.969 0.456 0.065 !       2.05 eA-3
C103 1.001 0.657 0.933 !       2.03 eA-3
C104 0.483 0.099 0.577 !       1.99 eA-3
C105 0.424 0.817 0.426 !       1.99 eA-3
C106 0.894 0.598 0.751 !       1.95 eA-3
C107 0.452 0.850 0.380 !       1.93 eA-3
C108 0.079 0.352 0.034 !       1.86 eA-3
C109 0.828 0.557 0.767 !       1.79 eA-3
C110 0.969 0.595 0.889 !       1.75 eA-3
C111 0.518 0.204 0.592 !       1.74 eA-3
C112 0.907 0.571 0.718 !       1.69 eA-3
C113 0.543 0.241 0.542 !       1.69 eA-3
C114 0.531 0.221 0.639 !       1.69 eA-3
C115 0.440 0.855 0.418 !       1.69 eA-3
C116 0.619 0.098 0.673 !       1.60 eA-3
C117 0.926 0.720 0.891 !       1.57 eA-3
C118 0.563 0.155 0.671 !       1.52 eA-3
C119 0.515 0.098 0.549 !       1.51 eA-3
Q120 0.835 0.461 0.836 !       1.49 eA-3
C121 0.187 0.374 0.237 !       1.45 eA-3
C122 0.797 0.531 0.749 !       1.42 eA-3
C123 0.373 0.846 0.415 !       1.42 eA-3
C124 0.802 0.535 0.801 !       1.41 eA-3
C125 0.357 0.973 0.228 !       1.41 eA-3
C126 0.892 0.534 0.688 !       1.41 eA-3
C127 0.343 0.816 0.443 !       1.40 eA-3
C128 0.248 0.935 0.263 !       1.40 eA-3
C129 0.332 0.927 0.202 !       1.37 eA-3
C130 0.943 0.421 0.058 !       1.36 eA-3
C131 0.624 0.024 0.669 !       1.36 eA-3
Q132 0.111 0.330 0.814 !       1.32 eA-3
C133 0.017 0.385 0.161 !       1.31 eA-3
C134 0.658 0.010 0.712 !       1.30 eA-3
C135 0.451 0.958 0.454 !       1.29 eA-3
C136 0.972 0.535 0.895 !       1.28 eA-3
Q137 0.344 0.141 0.232 !       1.27 eA-3
C138 0.969 0.606 0.769 !       1.26 eA-3
Q139 0.973 0.249 0.062 !       1.26 eA-3
C140 0.841 0.523 0.774 !       1.25 eA-3
C141 0.751 0.638 0.751 !       1.25 eA-3
C142 0.702 0.975 0.729 !       1.25 eA-3
Q143 0.485 0.919 0.595 !       1.25 eA-3
Q144 0.514 0.952 0.373 !       1.25 eA-3
C145 0.158 0.277 0.170 !       1.24 eA-3
C146 0.532 0.196 0.702 !       1.23 eA-3
C147 0.142 0.381 0.013 !       1.23 eA-3
Q148 0.469 0.715 0.228 !       1.22 eA-3
C149 0.844 0.656 0.808 !       1.21 eA-3
C150 0.098 0.262 0.066 !       1.21 eA-3
C151 0.609 0.082 0.516 !       1.21 eA-3
C152 0.063 0.393 0.187 !       1.21 eA-3
Q153 0.485 0.923 0.292 !       1.20 eA-3
C154 0.405 0.191 0.497 !       1.20 eA-3
Q155 0.563 0.807 0.409 !       1.20 eA-3
C156 0.077 0.453 0.205 !       1.20 eA-3
C157 0.376 0.878 0.439 !       1.19 eA-3
Q158 0.202 0.574 0.210 !       1.18 eA-3
C159 0.705 0.536 0.784 !       1.17 eA-3
C160 0.657 0.055 0.641 !       1.16 eA-3
C161 0.909 0.651 0.777 !       1.16 eA-3
C162 0.596 0.865 0.522 !       1.15 eA-3
Q163 0.216 0.219 0.167 !       1.15 eA-3
C164 0.017 0.364 0.182 !       1.14 eA-3
C165 0.593 0.084 0.597 !       1.13 eA-3
Q166 0.404 0.579 0.391 !       1.13 eA-3
C167 0.314 0.894 0.361 !       1.12 eA-3
Q168 0.174 0.575 0.292 !       1.12 eA-3
C169 0.128 0.284 0.097 !       1.12 eA-3
Q170 0.220 0.373 0.776 !       1.11 eA-3
Q171 0.798 0.263 0.110 !       1.11 eA-3
Q172 1.001 0.492 0.154 !       1.11 eA-3
C173 0.890 0.515 0.751 !       1.11 eA-3
Q174 0.238 0.331 0.202 !       1.10 eA-3
C175 0.345 0.712 0.376 !       1.10 eA-3
C176 0.655 0.288 0.624 !       1.10 eA-3
Q177 0.562 0.015 0.090 !       1.10 eA-3
C178 0.469 0.053 0.513 !       1.10 eA-3
Q179 0.612 0.331 0.404 !       1.09 eA-3
Q180 0.700 0.716 0.339 !       1.09 eA-3
Q181 0.029 0.600 0.364 !       1.09 eA-3
Q182 0.141 0.827 0.796 !       1.09 eA-3
C183 0.109 0.236 0.137 !       1.09 eA-3
Q184 0.374 0.161 0.433 !       1.09 eA-3
C185 0.930 0.512 0.714 !       1.08 eA-3
C186 0.031 0.541 0.982 !       1.08 eA-3
Q187 0.204 0.926 0.297 !       1.07 eA-3
Q188 0.535 0.037 0.802 !       1.07 eA-3
Q189 0.310 0.807 0.637 !       1.07 eA-3
Q190 0.827 0.641 0.376 !       1.07 eA-3
C191 0.406 0.744 0.315 !       1.06 eA-3
Q192 0.735 0.339 0.660 !       1.06 eA-3
Q193 0.706 0.593 0.857 !       1.05 eA-3
Q194 0.672 0.639 0.629 !       1.05 eA-3
Q195 0.048 0.155 0.554 !       1.05 eA-3
Q196 0.655 0.908 0.565 !       1.04 eA-3
Q197 0.687 0.924 0.595 !       1.04 eA-3
C198 0.578 0.015 0.471 !       1.04 eA-3
C199 0.656 0.070 0.592 !       1.04 eA-3
;
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 0.500 0.000 436 111 ' '
2 0.500 1.000 0.500 436 111 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
