# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1963104'
loop_
_audit_author_name
_audit_author_address
'Hannah Johnston'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H18 Cl2 Mn N4, Cl O4'
_chemical_formula_sum            'C11 H18 Cl3 Mn N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         431.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   7.0070(4)
_cell_length_b                   12.7983(7)
_cell_length_c                   18.8563(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.618(2)
_cell_angle_gamma                90
_cell_volume                     1690.89(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29
_cell_measurement_theta_min      3.8854
_cell_measurement_theta_max      24.8206
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate-like
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'APEX 3'
_diffrn_measurement_method       'half sphere'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            28307
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_full        30.12
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             4963
_reflns_number_gt                3260
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1039
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         4963
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+2.6912P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 -0.01250(6) 0.78506(4) 0.11994(2) 0.00993(11) Uani d . . . 1 . .
Cl Cl3 0.31597(10) 0.16597(6) 0.13559(4) 0.01455(16) Uani d . . . 1 . .
Cl Cl2 -0.17741(10) 0.93301(6) 0.13916(4) 0.01547(16) Uani d . . . 1 . .
Cl Cl1 -0.26720(10) 0.67903(6) 0.11001(4) 0.01847(18) Uani d . . . 1 . .
O O1 0.3102(4) 0.0966(2) 0.19501(14) 0.0400(7) Uani d . . . 1 . .
O O2 0.2840(4) 0.1067(2) 0.07134(13) 0.0314(6) Uani d . . . 1 . .
O O3 0.4959(3) 0.2169(2) 0.13242(14) 0.0341(6) Uani d . . . 1 . .
O O4 0.1659(3) 0.24292(19) 0.14115(13) 0.0264(6) Uani d . . . 1 . .
N N4 0.1566(3) 0.65481(19) 0.10789(13) 0.0118(5) Uani d . . . 1 . .
N N3 0.0761(4) 0.7494(2) 0.23188(13) 0.0152(5) Uani d . . . 1 . .
H H3 -0.0375 0.7546 0.2633 0.018 Uiso calc U . R 1 . .
N N2 0.2374(3) 0.8721(2) 0.12509(13) 0.0126(5) Uani d . . . 1 . .
H H2 0.1975 0.9468 0.1294 0.015 Uiso calc U . R 1 . .
N N1 0.0595(3) 0.7910(2) 0.00419(13) 0.0137(5) Uani d . . . 1 . .
H H1 -0.0564 0.8123 -0.0236 0.016 Uiso calc U . R 1 . .
C C5 0.1894(4) 0.6197(2) 0.04199(17) 0.0135(6) Uani d . . . 1 . .
C C4 0.2766(4) 0.5244(3) 0.03195(19) 0.0209(7) Uani d . . . 1 . .
H H4 0.2997 0.4993 -0.0146 0.025 Uiso calc U . R 1 . .
C C3 0.3301(5) 0.4658(3) 0.0905(2) 0.0241(8) Uani d . . . 1 . .
H H3A 0.3895 0.3997 0.0844 0.029 Uiso calc U . R 1 . .
C C2 0.2969(5) 0.5036(3) 0.1578(2) 0.0235(8) Uani d . . . 1 . .
H H2A 0.3349 0.4644 0.1983 0.028 Uiso calc U . R 1 . .
C C1 0.2074(4) 0.5993(2) 0.16546(17) 0.0153(6) Uani d . . . 1 . .
C C11 0.1564(5) 0.6431(3) 0.23666(17) 0.0211(7) Uani d . . . 1 . .
H H11A 0.0622 0.5964 0.2593 0.025 Uiso calc U . R 1 . .
H H11B 0.2721 0.6446 0.2673 0.025 Uiso calc U . R 1 . .
C C10 0.2138(4) 0.8325(3) 0.25071(16) 0.0190(7) Uani d . . . 1 . .
H H10A 0.2856 0.8128 0.2942 0.023 Uiso calc U . R 1 . .
H H10B 0.1449 0.8985 0.2602 0.023 Uiso calc U . R 1 . .
C C9 0.3499(4) 0.8477(3) 0.19009(16) 0.0164(7) Uani d . . . 1 . .
H H9A 0.439 0.9057 0.201 0.02 Uiso calc U . R 1 . .
H H9B 0.4257 0.7834 0.1828 0.02 Uiso calc U . R 1 . .
C C8 0.3482(4) 0.8644(3) 0.05854(16) 0.0147(6) Uani d . . . 1 . .
H H8A 0.4165 0.7967 0.0566 0.018 Uiso calc U . R 1 . .
H H8B 0.4434 0.9214 0.0563 0.018 Uiso calc U . R 1 . .
C C7 0.2087(4) 0.8729(2) -0.00262(16) 0.0159(7) Uani d . . . 1 . .
H H7A 0.1486 0.9429 -0.0026 0.019 Uiso calc U . R 1 . .
H H7B 0.2767 0.864 -0.048 0.019 Uiso calc U . R 1 . .
C C6 0.1201(5) 0.6870(2) -0.01870(17) 0.0175(7) Uani d . . . 1 . .
H H6A 0.2238 0.6944 -0.0536 0.021 Uiso calc U . R 1 . .
H H6B 0.0115 0.6517 -0.0427 0.021 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N4 . 2.059(2) ?
Mn1 N2 . 2.076(2) ?
Mn1 N3 . 2.241(3) ?
Mn1 N1 . 2.247(2) ?
Mn1 Cl1 . 2.2483(9) ?
Mn1 Cl2 . 2.2496(9) ?
Cl3 O3 . 1.421(2) ?
Cl3 O1 . 1.431(3) ?
Cl3 O2 . 1.445(2) ?
Cl3 O4 . 1.445(2) ?
N4 C1 . 1.342(4) ?
N4 C5 . 1.344(4) ?
N3 C11 . 1.475(4) ?
N3 C10 . 1.477(4) ?
N3 H3 . 1.0 ?
N2 C9 . 1.483(4) ?
N2 C8 . 1.486(4) ?
N2 H2 . 1.0 ?
N1 C6 . 1.464(4) ?
N1 C7 . 1.488(4) ?
N1 H1 . 1.0 ?
C5 C4 . 1.378(4) ?
C5 C6 . 1.508(4) ?
C4 C3 . 1.383(5) ?
C4 H4 . 0.95 ?
C3 C2 . 1.380(5) ?
C3 H3A . 0.95 ?
C2 C1 . 1.384(4) ?
C2 H2A . 0.95 ?
C1 C11 . 1.502(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C10 C9 . 1.509(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C8 C7 . 1.508(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Mn1 N2 . . 87.33(10) ?
N4 Mn1 N3 . . 77.58(10) ?
N2 Mn1 N3 . . 80.81(9) ?
N4 Mn1 N1 . . 77.56(9) ?
N2 Mn1 N1 . . 80.18(9) ?
N3 Mn1 N1 . . 149.22(9) ?
N4 Mn1 Cl1 . . 87.67(7) ?
N2 Mn1 Cl1 . . 174.76(8) ?
N3 Mn1 Cl1 . . 99.62(7) ?
N1 Mn1 Cl1 . . 97.22(7) ?
N4 Mn1 Cl2 . . 175.09(7) ?
N2 Mn1 Cl2 . . 88.60(7) ?
N3 Mn1 Cl2 . . 99.06(7) ?
N1 Mn1 Cl2 . . 104.44(7) ?
Cl1 Mn1 Cl2 . . 96.48(3) ?
O3 Cl3 O1 . . 110.49(17) ?
O3 Cl3 O2 . . 109.56(16) ?
O1 Cl3 O2 . . 108.97(17) ?
O3 Cl3 O4 . . 109.71(15) ?
O1 Cl3 O4 . . 109.86(15) ?
O2 Cl3 O4 . . 108.21(14) ?
C1 N4 C5 . . 121.6(3) ?
C1 N4 Mn1 . . 119.2(2) ?
C5 N4 Mn1 . . 118.5(2) ?
C11 N3 C10 . . 113.7(2) ?
C11 N3 Mn1 . . 110.33(19) ?
C10 N3 Mn1 . . 104.67(18) ?
C11 N3 H3 . . 109.3 ?
C10 N3 H3 . . 109.3 ?
Mn1 N3 H3 . . 109.3 ?
C9 N2 C8 . . 113.9(2) ?
C9 N2 Mn1 . . 111.50(18) ?
C8 N2 Mn1 . . 111.89(18) ?
C9 N2 H2 . . 106.3 ?
C8 N2 H2 . . 106.3 ?
Mn1 N2 H2 . . 106.3 ?
C6 N1 C7 . . 114.2(2) ?
C6 N1 Mn1 . . 108.95(18) ?
C7 N1 Mn1 . . 105.84(18) ?
C6 N1 H1 . . 109.3 ?
C7 N1 H1 . . 109.3 ?
Mn1 N1 H1 . . 109.3 ?
N4 C5 C4 . . 120.3(3) ?
N4 C5 C6 . . 117.0(3) ?
C4 C5 C6 . . 122.7(3) ?
C5 C4 C3 . . 119.2(3) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C3 C2 C1 . . 119.2(3) ?
C3 C2 H2A . . 120.4 ?
C1 C2 H2A . . 120.4 ?
N4 C1 C2 . . 120.0(3) ?
N4 C1 C11 . . 117.5(3) ?
C2 C1 C11 . . 122.4(3) ?
N3 C11 C1 . . 112.6(3) ?
N3 C11 H11A . . 109.1 ?
C1 C11 H11A . . 109.1 ?
N3 C11 H11B . . 109.1 ?
C1 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
N3 C10 C9 . . 109.1(2) ?
N3 C10 H10A . . 109.9 ?
C9 C10 H10A . . 109.9 ?
N3 C10 H10B . . 109.9 ?
C9 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
N2 C9 C10 . . 108.5(2) ?
N2 C9 H9A . . 110.0 ?
C10 C9 H9A . . 110.0 ?
N2 C9 H9B . . 110.0 ?
C10 C9 H9B . . 110.0 ?
H9A C9 H9B . . 108.4 ?
N2 C8 C7 . . 107.5(2) ?
N2 C8 H8A . . 110.2 ?
C7 C8 H8A . . 110.2 ?
N2 C8 H8B . . 110.2 ?
C7 C8 H8B . . 110.2 ?
H8A C8 H8B . . 108.5 ?
N1 C7 C8 . . 109.5(2) ?
N1 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
N1 C7 H7B . . 109.8 ?
C8 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.2 ?
N1 C6 C5 . . 112.8(3) ?
N1 C6 H6A . . 109.0 ?
C5 C6 H6A . . 109.0 ?
N1 C6 H6B . . 109.0 ?
C5 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N4 C5 C4 . . . . 0.2(4) ?
Mn1 N4 C5 C4 . . . . -170.1(2) ?
C1 N4 C5 C6 . . . . 178.0(3) ?
Mn1 N4 C5 C6 . . . . 7.7(3) ?
N4 C5 C4 C3 . . . . -0.2(4) ?
C6 C5 C4 C3 . . . . -177.8(3) ?
C5 C4 C3 C2 . . . . -0.5(5) ?
C4 C3 C2 C1 . . . . 1.0(5) ?
C5 N4 C1 C2 . . . . 0.3(4) ?
Mn1 N4 C1 C2 . . . . 170.5(2) ?
C5 N4 C1 C11 . . . . -177.2(3) ?
Mn1 N4 C1 C11 . . . . -7.0(4) ?
C3 C2 C1 N4 . . . . -0.9(5) ?
C3 C2 C1 C11 . . . . 176.5(3) ?
C10 N3 C11 C1 . . . . -101.5(3) ?
Mn1 N3 C11 C1 . . . . 15.8(3) ?
N4 C1 C11 N3 . . . . -7.0(4) ?
C2 C1 C11 N3 . . . . 175.5(3) ?
C11 N3 C10 C9 . . . . 75.9(3) ?
Mn1 N3 C10 C9 . . . . -44.6(3) ?
C8 N2 C9 C10 . . . . -166.4(3) ?
Mn1 N2 C9 C10 . . . . -38.6(3) ?
N3 C10 C9 N2 . . . . 56.8(3) ?
C9 N2 C8 C7 . . . . 170.5(2) ?
Mn1 N2 C8 C7 . . . . 42.9(3) ?
C6 N1 C7 C8 . . . . -79.0(3) ?
Mn1 N1 C7 C8 . . . . 40.9(3) ?
N2 C8 C7 N1 . . . . -56.2(3) ?
C7 N1 C6 C5 . . . . 96.0(3) ?
Mn1 N1 C6 C5 . . . . -22.0(3) ?
N4 C5 C6 N1 . . . . 11.2(4) ?
C4 C5 C6 N1 . . . . -171.1(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6B O4 3_565 0.99 2.60 3.170(4) 116.7 ?
C7 H7B O3 3_665 0.99 2.49 3.421(4) 156.6 ?
C8 H8B O2 1_565 0.99 2.64 3.143(4) 111.8 ?
C8 H8A Cl1 1_655 0.99 2.85 3.711(3) 145.3 ?
C9 H9B Cl1 1_655 0.99 2.89 3.772(3) 148.5 ?
C9 H9A O1 1_565 0.99 2.61 3.199(4) 118.5 ?
C9 H9A Cl2 1_655 0.99 2.96 3.626(3) 125.4 ?
C10 H10A O3 2_655 0.99 2.39 3.330(4) 157.9 ?
C11 H11B O3 2_655 0.99 2.65 3.577(4) 156.3 ?
C11 H11A Cl2 2_545 0.99 2.94 3.567(3) 122.0 ?
C4 H4 Cl1 3_565 0.95 2.91 3.734(3) 145.3 ?
C8 H8B O1 1_565 0.99 3.58 3.942(4) 104.5 ?
C8 H8B Cl2 1_655 0.99 3.07 3.745(3) 126.4 ?


# start Validation Reply Form
_vrf_PLAT480_I                   
;
PROBLEM: Long H...A H-Bond Reported H8B    ..  O1      ..       3.58 Ang.  
RESPONSE: Hydrogen bonding is present within the lattice.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1963105'
loop_
_audit_author_name
_audit_author_address
'Hannah Johnston'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H44 Cl3 Mn2 N8 O18'
_chemical_formula_weight         924.88
_chemical_absolute_configuration ?
_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'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1199(6)
_cell_length_b                   16.2239(10)
_cell_length_c                   11.8583(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.402(2)
_cell_angle_gamma                90
_cell_volume                     1773.02(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33419
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      3.14
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;

;
_exptl_crystal_colour            pink-orange
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.067
_exptl_special_details           
;

;
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33419
_diffrn_reflns_theta_full        33.24
_diffrn_reflns_theta_max         33.24
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX 2'
_diffrn_measurement_method       half-sphere
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              ?
_reflns_number_gt                10192
_reflns_number_total             13522
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.491
_refine_ls_abs_structure_details 
;
Flack x determined using 3899 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.125(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     490
_refine_ls_number_reflns         13522
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      0.991
_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)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;

;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9414(4) 0.6512(3) 0.7250(4) 0.0132(8) Uani d . . . 1 . .
C C2 1.0421(4) 0.6530(3) 0.8465(4) 0.0181(9) Uani d . . . 1 . .
H H2 1.0806 0.6032 0.8897 0.022 Uiso calc U . R 1 . .
C C3 1.0865(4) 0.7291(3) 0.9049(4) 0.0197(9) Uani d . . . 1 . .
H H3 1.1565 0.7313 0.9883 0.024 Uiso calc U . R 1 . .
C C4 1.0283(4) 0.8014(3) 0.8409(4) 0.0171(9) Uani d . . . 1 . .
H H4 1.0567 0.8536 0.8799 0.02 Uiso calc U . R 1 . .
C C5 0.9280(4) 0.7955(2) 0.7190(4) 0.0109(7) Uani d . . . 1 . .
C C6 0.8644(4) 0.8675(2) 0.6347(4) 0.0141(8) Uani d . . . 1 . .
H H6A 0.8382 0.9112 0.6802 0.017 Uiso calc U . R 1 . .
H H6B 0.9377 0.8904 0.6082 0.017 Uiso calc U . R 1 . .
C C7 0.5943(4) 0.8576(2) 0.5383(4) 0.0135(8) Uani d . . . 1 . .
H H7A 0.5121 0.8615 0.4558 0.016 Uiso calc U . R 1 . .
H H7B 0.6006 0.91 0.5829 0.016 Uiso calc U . R 1 . .
C C8 0.5700(4) 0.7868(2) 0.6104(4) 0.0113(7) Uani d . . . 1 . .
H H8A 0.647 0.7855 0.6957 0.014 Uiso calc U . R 1 . .
H H8B 0.4748 0.7922 0.6147 0.014 Uiso calc U . R 1 . .
C C9 0.5790(4) 0.6329(2) 0.6058(4) 0.0134(8) Uani d . . . 1 . .
H H9A 0.4829 0.6207 0.6054 0.016 Uiso calc U . R 1 . .
H H9B 0.6516 0.6356 0.6928 0.016 Uiso calc U . R 1 . .
C C10 0.6201(4) 0.5672(2) 0.5358(4) 0.0138(8) Uani d . . . 1 . .
H H10A 0.6322 0.5134 0.5785 0.017 Uiso calc U . R 1 . .
H H10B 0.5431 0.5615 0.451 0.017 Uiso calc U . R 1 . .
C C11 0.8910(4) 0.5749(2) 0.6475(4) 0.0140(8) Uani d . . . 1 . .
H H11A 0.97 0.5537 0.6268 0.017 Uiso calc U . R 1 . .
H H11B 0.867 0.5318 0.6952 0.017 Uiso calc U . R 1 . .
C C12 0.5651(4) 0.6371(2) 0.0294(4) 0.0114(8) Uani d . . . 1 . .
C C13 0.4616(4) 0.6321(3) -0.0916(4) 0.0164(8) Uani d . . . 1 . .
H H13 0.4288 0.5799 -0.1289 0.02 Uiso calc U . R 1 . .
C C14 0.4062(4) 0.7041(3) -0.1576(3) 0.0172(8) Uani d . . . 1 . .
H H14 0.3342 0.7018 -0.2403 0.021 Uiso calc U . R 1 . .
C C15 0.4577(4) 0.7794(3) -0.1010(4) 0.0166(8) Uani d . . . 1 . .
H H15 0.4229 0.8294 -0.1451 0.02 Uiso calc U . R 1 . .
C C16 0.5598(4) 0.7810(2) 0.0201(4) 0.0122(8) Uani d . . . 1 . .
C C17 0.6154(4) 0.8600(2) 0.0907(4) 0.0138(8) Uani d . . . 1 . .
H H17A 0.6347 0.9001 0.0363 0.017 Uiso calc U . R 1 . .
H H17B 0.5392 0.8837 0.1131 0.017 Uiso calc U . R 1 . .
C C18 0.8851(4) 0.8650(3) 0.1901(4) 0.0148(8) Uani d . . . 1 . .
H H18A 0.9659 0.8737 0.2723 0.018 Uiso calc U . R 1 . .
H H18B 0.8739 0.9158 0.1406 0.018 Uiso calc U . R 1 . .
C C19 0.9197(4) 0.7928(2) 0.1257(4) 0.0135(8) Uani d . . . 1 . .
H H19A 0.8435 0.787 0.0405 0.016 Uiso calc U . R 1 . .
H H19B 1.0138 0.802 0.1206 0.016 Uiso calc U . R 1 . .
C C20 0.9252(5) 0.6407(2) 0.1300(4) 0.0147(8) Uani d . . . 1 . .
H H20A 1.0195 0.6341 0.1242 0.018 Uiso calc U . R 1 . .
H H20B 0.848 0.6443 0.0449 0.018 Uiso calc U . R 1 . .
C C21 0.8978(4) 0.5669(2) 0.1967(4) 0.0148(8) Uani d . . . 1 . .
H H21A 0.8866 0.5165 0.1465 0.018 Uiso calc U . R 1 . .
H H21B 0.9816 0.559 0.2773 0.018 Uiso calc U . R 1 . .
C C22 0.6277(4) 0.5619(2) 0.1086(4) 0.0137(8) Uani d . . . 1 . .
H H22A 0.556 0.54 0.1378 0.016 Uiso calc U . R 1 . .
H H22B 0.6463 0.5188 0.058 0.016 Uiso calc U . R 1 . .
Cl Cl1 0.70860(10) 0.44936(6) 0.83953(9) 0.01330(18) Uani d . . . 1 . .
Cl Cl2 0.23714(11) 0.48152(6) 0.13035(9) 0.0199(2) Uani d . . . 1 . .
Cl Cl3 0.21763(10) 0.89968(6) 0.58082(9) 0.01569(18) Uani d . . . 1 . .
Mn Mn1 0.74543(5) 0.71813(3) 0.48687(4) 0.00805(10) Uani d . . . 1 . .
Mn Mn2 0.76163(5) 0.71599(4) 0.26429(4) 0.00892(11) Uani d . . . 1 . .
N N1 0.7330(4) 0.8429(2) 0.5236(3) 0.0123(7) Uani d . . . 1 . .
H H1 0.73 0.8756 0.4511 0.015 Uiso calc U . R 1 . .
N N2 0.5745(3) 0.7110(2) 0.5422(3) 0.0092(5) Uani d . . . 1 . .
H H2A 0.483 0.7104 0.4647 0.011 Uiso calc U . R 1 . .
N N3 0.7603(4) 0.5927(2) 0.5306(3) 0.0119(7) Uani d . . . 1 . .
H H3A 0.7703 0.5616 0.4618 0.014 Uiso calc U . R 1 . .
N N4 0.8862(3) 0.7218(2) 0.6645(3) 0.0100(5) Uani d . . . 1 . .
N N5 0.7497(4) 0.8485(2) 0.2050(3) 0.0129(7) Uani d . . . 1 . .
H H5 0.7459 0.8847 0.2718 0.015 Uiso calc U . R 1 . .
N N6 0.9267(3) 0.7163(2) 0.1992(3) 0.0122(5) Uani d . . . 1 . .
H H6 1.0215 0.7176 0.2736 0.015 Uiso calc U . R 1 . .
N N7 0.7644(4) 0.5809(2) 0.2169(3) 0.0127(7) Uani d . . . 1 . .
H H7 0.7694 0.5468 0.2888 0.015 Uiso calc U . R 1 . .
N N8 0.6116(3) 0.7108(2) 0.0831(2) 0.0099(5) Uani d . . . 1 . .
O O1 0.8872(3) 0.72000(19) 0.4313(2) 0.0122(5) Uani d . . . 1 . .
O O2 0.6211(3) 0.7142(2) 0.3261(2) 0.0119(5) Uani d . . . 1 . .
O O3 0.7936(4) 0.4087(2) 0.7853(3) 0.0294(8) Uani d . . . 1 . .
O O4 0.7546(4) 0.5335(2) 0.8663(3) 0.0266(8) Uani d . . . 1 . .
O O5 0.7219(3) 0.40764(19) 0.9515(3) 0.0191(6) Uani d . . . 1 . .
O O6 0.5574(3) 0.4487(2) 0.7523(3) 0.0274(7) Uani d . . . 1 . .
O O7 0.1040(3) 0.95857(18) 0.5641(3) 0.0224(6) Uani d . . . 1 . .
O O8 0.2291(4) 0.8877(2) 0.4648(3) 0.0251(7) Uani d . . . 1 . .
O O9 0.1899(3) 0.82302(18) 0.6271(3) 0.0234(7) Uani d . . . 1 . .
O O10 0.3529(3) 0.9348(2) 0.6689(3) 0.0254(7) Uani d . . . 1 . .
O O11 0.2926(4) 0.5291(2) 0.0574(4) 0.0350(9) Uani d . . . 1 . .
O O12 0.2716(4) 0.5236(2) 0.2474(3) 0.0383(10) Uani d . . . 1 . .
O O13 0.2967(4) 0.4004(2) 0.1506(3) 0.0310(8) Uani d . . . 1 . .
O O14 0.0830(3) 0.4760(2) 0.0657(3) 0.0317(8) Uani d . . . 1 . .
O O15 0.1549(3) 0.6331(2) 0.5205(3) 0.0279(7) Uani d . . G 1 . .
H H15A 0.2058 0.6566 0.4857 0.042 Uiso d U . G 1 . .
H H15B 0.0678 0.6538 0.4903 0.042 Uiso d U . G 1 . .
O O16 0.2503(4) 0.73021(19) 0.3705(3) 0.0260(7) Uani d . . G 1 . .
H H16A 0.2581 0.7287 0.3002 0.039 Uiso d U . G 1 . .
H H16B 0.2401 0.7811 0.3888 0.039 Uiso d U . G 1 . .
O O17 0.3333(3) 0.69805(18) 0.1875(3) 0.0238(7) Uani d . . G 1 . .
H H17C 0.3035 0.7071 0.2455 0.036 Uiso d U . G 1 . .
H H17D 0.344 0.6453 0.181 0.036 Uiso d U . G 1 . .
O O18 0.7323(3) 0.98383(17) 0.3699(3) 0.0194(6) Uani d . . G 1 . .
H H18C 0.6392 0.9917 0.3318 0.029 Uiso d U . G 1 . .
H H18D 0.7751 1.0305 0.399 0.029 Uiso d U . G 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.379(6) ?
C1 C11 . 1.501(6) ?
C1 N4 . 1.344(5) ?
C2 H2 . 0.95 ?
C2 C3 . 1.395(6) ?
C3 H3 . 0.95 ?
C3 C4 . 1.390(6) ?
C4 H4 . 0.95 ?
C4 C5 . 1.385(5) ?
C5 C6 . 1.499(6) ?
C5 N4 . 1.342(5) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C6 N1 . 1.488(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C7 C8 . 1.511(6) ?
C7 N1 . 1.502(5) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C8 N2 . 1.483(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C9 C10 . 1.512(6) ?
C9 N2 . 1.466(5) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C10 N3 . 1.503(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C11 N3 . 1.496(5) ?
C12 C13 . 1.385(5) ?
C12 C22 . 1.510(6) ?
C12 N8 . 1.344(5) ?
C13 H13 . 0.95 ?
C13 C14 . 1.389(6) ?
C14 H14 . 0.95 ?
C14 C15 . 1.388(6) ?
C15 H15 . 0.95 ?
C15 C16 . 1.380(5) ?
C16 C17 . 1.507(6) ?
C16 N8 . 1.344(5) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C17 N5 . 1.483(5) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C18 C19 . 1.516(6) ?
C18 N5 . 1.477(5) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C19 N6 . 1.501(5) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C20 C21 . 1.522(6) ?
C20 N6 . 1.473(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C21 N7 . 1.482(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C22 N7 . 1.480(5) ?
Cl1 O3 . 1.430(3) ?
Cl1 O4 . 1.434(3) ?
Cl1 O5 . 1.446(3) ?
Cl1 O6 . 1.450(3) ?
Cl2 O11 . 1.436(3) ?
Cl2 O12 . 1.454(4) ?
Cl2 O13 . 1.427(4) ?
Cl2 O14 . 1.429(3) ?
Cl3 O7 . 1.445(3) ?
Cl3 O8 . 1.440(3) ?
Cl3 O9 . 1.433(3) ?
Cl3 O10 . 1.452(3) ?
Mn1 Mn2 . 2.7115(7) ?
Mn1 N1 . 2.086(3) ?
Mn1 N2 . 2.091(3) ?
Mn1 N3 . 2.090(3) ?
Mn1 N4 . 1.997(3) ?
Mn1 O1 . 1.809(2) ?
Mn1 O2 . 1.800(2) ?
Mn2 N5 . 2.249(3) ?
Mn2 N6 . 2.110(3) ?
Mn2 N7 . 2.266(3) ?
Mn2 N8 . 2.058(3) ?
Mn2 O1 . 1.861(2) ?
Mn2 O2 . 1.849(2) ?
N1 H1 . 1.0 ?
N2 H2A . 1.0 ?
N3 H3A . 1.0 ?
N5 H5 . 1.0 ?
N6 H6 . 1.0 ?
N7 H7 . 1.0 ?
O15 H15A . 0.87 ?
O15 H15B . 0.87 ?
O16 H16A . 0.87 ?
O16 H16B . 0.87 ?
O17 H17C . 0.87 ?
O17 H17D . 0.87 ?
O18 H18C . 0.87 ?
O18 H18D . 0.87 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C11 . . 125.1(4) ?
N4 C1 C2 . . 120.3(4) ?
N4 C1 C11 . . 114.5(3) ?
C1 C2 H2 . . 120.5 ?
C1 C2 C3 . . 119.0(4) ?
C3 C2 H2 . . 120.5 ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 120.0(3) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 120.9 ?
C5 C4 C3 . . 118.3(4) ?
C5 C4 H4 . . 120.9 ?
C4 C5 C6 . . 124.8(4) ?
N4 C5 C4 . . 120.9(4) ?
N4 C5 C6 . . 114.2(3) ?
C5 C6 H6A . . 109.4 ?
C5 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
N1 C6 C5 . . 111.2(3) ?
N1 C6 H6A . . 109.4 ?
N1 C6 H6B . . 109.4 ?
H7A C7 H7B . . 108.3 ?
C8 C7 H7A . . 109.9 ?
C8 C7 H7B . . 109.9 ?
N1 C7 H7A . . 109.9 ?
N1 C7 H7B . . 109.9 ?
N1 C7 C8 . . 108.9(3) ?
C7 C8 H8A . . 110.6 ?
C7 C8 H8B . . 110.6 ?
H8A C8 H8B . . 108.7 ?
N2 C8 C7 . . 105.9(3) ?
N2 C8 H8A . . 110.6 ?
N2 C8 H8B . . 110.6 ?
H9A C9 H9B . . 108.6 ?
C10 C9 H9A . . 110.4 ?
C10 C9 H9B . . 110.4 ?
N2 C9 H9A . . 110.4 ?
N2 C9 H9B . . 110.4 ?
N2 C9 C10 . . 106.5(3) ?
C9 C10 H10A . . 110.1 ?
C9 C10 H10B . . 110.1 ?
H10A C10 H10B . . 108.4 ?
N3 C10 C9 . . 107.9(3) ?
N3 C10 H10A . . 110.1 ?
N3 C10 H10B . . 110.1 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.1 ?
N3 C11 C1 . . 110.7(3) ?
N3 C11 H11A . . 109.5 ?
N3 C11 H11B . . 109.5 ?
C13 C12 C22 . . 122.7(4) ?
N8 C12 C13 . . 120.6(4) ?
N8 C12 C22 . . 116.6(3) ?
C12 C13 H13 . . 120.3 ?
C12 C13 C14 . . 119.4(4) ?
C14 C13 H13 . . 120.3 ?
C13 C14 H14 . . 120.5 ?
C15 C14 C13 . . 119.0(3) ?
C15 C14 H14 . . 120.5 ?
C14 C15 H15 . . 120.3 ?
C16 C15 C14 . . 119.3(4) ?
C16 C15 H15 . . 120.3 ?
C15 C16 C17 . . 122.7(4) ?
N8 C16 C15 . . 121.0(4) ?
N8 C16 C17 . . 116.3(3) ?
C16 C17 H17A . . 109.0 ?
C16 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
N5 C17 C16 . . 113.0(3) ?
N5 C17 H17A . . 109.0 ?
N5 C17 H17B . . 109.0 ?
H18A C18 H18B . . 108.2 ?
C19 C18 H18A . . 109.7 ?
C19 C18 H18B . . 109.7 ?
N5 C18 H18A . . 109.7 ?
N5 C18 H18B . . 109.7 ?
N5 C18 C19 . . 109.8(3) ?
C18 C19 H19A . . 110.1 ?
C18 C19 H19B . . 110.1 ?
H19A C19 H19B . . 108.4 ?
N6 C19 C18 . . 108.2(3) ?
N6 C19 H19A . . 110.1 ?
N6 C19 H19B . . 110.1 ?
H20A C20 H20B . . 108.3 ?
C21 C20 H20A . . 109.9 ?
C21 C20 H20B . . 109.9 ?
N6 C20 H20A . . 109.9 ?
N6 C20 H20B . . 109.9 ?
N6 C20 C21 . . 109.1(3) ?
C20 C21 H21A . . 109.7 ?
C20 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
N7 C21 C20 . . 109.8(3) ?
N7 C21 H21A . . 109.7 ?
N7 C21 H21B . . 109.7 ?
C12 C22 H22A . . 109.2 ?
C12 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
N7 C22 C12 . . 112.0(3) ?
N7 C22 H22A . . 109.2 ?
N7 C22 H22B . . 109.2 ?
O3 Cl1 O4 . . 109.7(2) ?
O3 Cl1 O5 . . 110.6(2) ?
O3 Cl1 O6 . . 109.2(2) ?
O4 Cl1 O5 . . 110.11(19) ?
O4 Cl1 O6 . . 108.4(2) ?
O5 Cl1 O6 . . 108.78(19) ?
O11 Cl2 O12 . . 108.8(2) ?
O13 Cl2 O11 . . 110.8(2) ?
O13 Cl2 O12 . . 110.8(2) ?
O13 Cl2 O14 . . 108.9(2) ?
O14 Cl2 O11 . . 108.8(2) ?
O14 Cl2 O12 . . 108.7(2) ?
O7 Cl3 O10 . . 107.44(19) ?
O8 Cl3 O7 . . 109.39(19) ?
O8 Cl3 O10 . . 108.4(2) ?
O9 Cl3 O7 . . 110.82(18) ?
O9 Cl3 O8 . . 110.75(19) ?
O9 Cl3 O10 . . 109.97(19) ?
N1 Mn1 Mn2 . . 104.42(10) ?
N1 Mn1 N2 . . 81.90(13) ?
N1 Mn1 N3 . . 153.83(11) ?
N2 Mn1 Mn2 . . 134.04(8) ?
N3 Mn1 Mn2 . . 101.66(10) ?
N3 Mn1 N2 . . 81.49(13) ?
N4 Mn1 Mn2 . . 136.30(8) ?
N4 Mn1 N1 . . 80.16(14) ?
N4 Mn1 N2 . . 89.60(11) ?
N4 Mn1 N3 . . 79.65(14) ?
O1 Mn1 Mn2 . . 43.10(7) ?
O1 Mn1 N1 . . 100.68(14) ?
O1 Mn1 N2 . . 176.48(12) ?
O1 Mn1 N3 . . 96.90(14) ?
O1 Mn1 N4 . . 93.20(11) ?
O2 Mn1 Mn2 . . 42.71(8) ?
O2 Mn1 N1 . . 100.36(14) ?
O2 Mn1 N2 . . 91.37(11) ?
O2 Mn1 N3 . . 100.11(14) ?
O2 Mn1 N4 . . 178.96(12) ?
O2 Mn1 O1 . . 85.81(11) ?
N5 Mn2 Mn1 . . 105.97(9) ?
N5 Mn2 N7 . . 148.37(11) ?
N6 Mn2 Mn1 . . 137.01(8) ?
N6 Mn2 N5 . . 80.29(14) ?
N6 Mn2 N7 . . 79.57(14) ?
N7 Mn2 Mn1 . . 105.40(9) ?
N8 Mn2 Mn1 . . 134.58(8) ?
N8 Mn2 N5 . . 77.98(13) ?
N8 Mn2 N6 . . 88.39(11) ?
N8 Mn2 N7 . . 77.32(13) ?
O1 Mn2 Mn1 . . 41.64(8) ?
O1 Mn2 N5 . . 102.96(13) ?
O1 Mn2 N6 . . 95.38(11) ?
O1 Mn2 N7 . . 102.99(13) ?
O1 Mn2 N8 . . 176.21(11) ?
O2 Mn2 Mn1 . . 41.32(7) ?
O2 Mn2 N5 . . 100.86(13) ?
O2 Mn2 N6 . . 178.14(12) ?
O2 Mn2 N7 . . 99.97(13) ?
O2 Mn2 N8 . . 93.27(11) ?
O2 Mn2 O1 . . 82.96(10) ?
C6 N1 C7 . . 113.0(3) ?
C6 N1 Mn1 . . 109.6(2) ?
C6 N1 H1 . . 108.5 ?
C7 N1 Mn1 . . 108.5(2) ?
C7 N1 H1 . . 108.5 ?
Mn1 N1 H1 . . 108.5 ?
C8 N2 Mn1 . . 109.9(2) ?
C8 N2 H2A . . 106.5 ?
C9 N2 C8 . . 116.0(3) ?
C9 N2 Mn1 . . 110.9(2) ?
C9 N2 H2A . . 106.5 ?
Mn1 N2 H2A . . 106.5 ?
C10 N3 Mn1 . . 107.8(2) ?
C10 N3 H3A . . 108.0 ?
C11 N3 C10 . . 113.4(3) ?
C11 N3 Mn1 . . 111.3(2) ?
C11 N3 H3A . . 108.0 ?
Mn1 N3 H3A . . 108.0 ?
C1 N4 Mn1 . . 119.7(3) ?
C5 N4 C1 . . 121.5(3) ?
C5 N4 Mn1 . . 118.7(3) ?
C17 N5 Mn2 . . 108.5(2) ?
C17 N5 H5 . . 109.2 ?
C18 N5 C17 . . 114.4(3) ?
C18 N5 Mn2 . . 106.2(2) ?
C18 N5 H5 . . 109.2 ?
Mn2 N5 H5 . . 109.2 ?
C19 N6 Mn2 . . 111.1(2) ?
C19 N6 H6 . . 107.1 ?
C20 N6 C19 . . 112.2(2) ?
C20 N6 Mn2 . . 112.0(3) ?
C20 N6 H6 . . 107.1 ?
Mn2 N6 H6 . . 107.1 ?
C21 N7 Mn2 . . 107.0(2) ?
C21 N7 H7 . . 109.0 ?
C22 N7 C21 . . 114.6(3) ?
C22 N7 Mn2 . . 108.2(2) ?
C22 N7 H7 . . 109.0 ?
Mn2 N7 H7 . . 109.0 ?
C12 N8 C16 . . 120.7(3) ?
C12 N8 Mn2 . . 119.6(3) ?
C16 N8 Mn2 . . 119.7(3) ?
Mn1 O1 Mn2 . . 95.26(11) ?
Mn1 O2 Mn2 . . 95.97(11) ?
H15A O15 H15B . . 109.5 ?
H16A O16 H16B . . 109.5 ?
H17C O17 H17D . . 109.5 ?
H18C O18 H18D . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O11 1_656 0.95 2.54 3.389(5) 148.1 ?
C4 H4 O5 2_757 0.95 2.47 3.206(5) 134.5 ?
C6 H6A Cl2 2_656 0.99 2.89 3.821(4) 157.2 ?
C6 H6A O12 2_656 0.99 2.47 3.442(6) 168.1 ?
C6 H6B Cl3 1_655 0.99 2.99 3.918(4) 157.4 ?
C6 H6B O7 1_655 0.99 2.25 3.231(5) 171.7 ?
C7 H7B O12 2_656 0.99 2.64 3.565(6) 155.6 ?
C8 H8A O13 2_656 0.99 2.50 3.177(5) 125.1 ?
C9 H9B O4 . 0.99 2.51 3.280(5) 134.7 ?
C10 H10A O8 2_646 0.99 2.64 3.288(5) 122.9 ?
C11 H11A O7 2_646 0.99 2.58 3.156(5) 117.0 ?
C11 H11B O3 . 0.99 2.52 3.500(5) 170.8 ?
C15 H15 O10 1_554 0.95 2.65 3.541(5) 157.2 ?
C17 H17A O11 2_655 0.99 2.61 3.582(6) 165.5 ?
C17 H17A O13 2_655 0.99 2.58 3.392(5) 139.1 ?
C17 H17B Cl1 2_656 0.99 2.98 3.972(4) 175.2 ?
C17 H17B O5 2_656 0.99 2.46 3.329(5) 146.4 ?
C17 H17B O6 2_656 0.99 2.43 3.360(5) 155.9 ?
C19 H19B O3 2_756 0.99 2.50 3.246(5) 132.0 ?
C20 H20B O4 1_554 0.99 2.64 3.365(5) 130.3 ?
C21 H21A O14 1_655 0.99 2.62 3.242(5) 120.7 ?
C22 H22A O11 . 0.99 2.44 3.232(5) 136.9 ?
C22 H22B O5 1_554 0.99 2.50 3.481(5) 173.2 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 0.6(6) ?
C1 C11 N3 C10 . . . . -100.0(4) ?
C1 C11 N3 Mn1 . . . . 21.8(4) ?
C2 C1 C11 N3 . . . . 168.1(4) ?
C2 C1 N4 C5 . . . . 0.8(5) ?
C2 C1 N4 Mn1 . . . . 178.0(3) ?
C2 C3 C4 C5 . . . . -0.8(6) ?
C3 C4 C5 C6 . . . . -174.9(4) ?
C3 C4 C5 N4 . . . . 1.0(6) ?
C4 C5 C6 N1 . . . . -164.5(4) ?
C4 C5 N4 C1 . . . . -1.0(5) ?
C4 C5 N4 Mn1 . . . . -178.2(3) ?
C5 C6 N1 C7 . . . . 94.6(4) ?
C5 C6 N1 Mn1 . . . . -26.6(4) ?
C6 C5 N4 C1 . . . . 175.3(4) ?
C6 C5 N4 Mn1 . . . . -1.9(4) ?
C7 C8 N2 C9 . . . . 169.7(3) ?
C7 C8 N2 Mn1 . . . . 43.0(3) ?
C8 C7 N1 C6 . . . . -81.5(4) ?
C8 C7 N1 Mn1 . . . . 40.3(4) ?
C9 C10 N3 C11 . . . . 79.7(4) ?
C9 C10 N3 Mn1 . . . . -44.0(4) ?
C10 C9 N2 C8 . . . . -166.3(3) ?
C10 C9 N2 Mn1 . . . . -40.1(3) ?
C11 C1 C2 C3 . . . . 175.6(4) ?
C11 C1 N4 C5 . . . . -175.7(4) ?
C11 C1 N4 Mn1 . . . . 1.5(4) ?
C12 C13 C14 C15 . . . . 0.8(6) ?
C12 C22 N7 C21 . . . . -92.9(4) ?
C12 C22 N7 Mn2 . . . . 26.4(4) ?
C13 C12 C22 N7 . . . . 162.6(4) ?
C13 C12 N8 C16 . . . . -0.7(5) ?
C13 C12 N8 Mn2 . . . . 178.4(3) ?
C13 C14 C15 C16 . . . . -1.5(6) ?
C14 C15 C16 C17 . . . . -176.6(4) ?
C14 C15 C16 N8 . . . . 1.1(6) ?
C15 C16 C17 N5 . . . . -164.8(4) ?
C15 C16 N8 C12 . . . . 0.0(5) ?
C15 C16 N8 Mn2 . . . . -179.1(3) ?
C16 C17 N5 C18 . . . . 95.4(4) ?
C16 C17 N5 Mn2 . . . . -23.0(4) ?
C17 C16 N8 C12 . . . . 177.9(4) ?
C17 C16 N8 Mn2 . . . . -1.3(4) ?
C18 C19 N6 C20 . . . . 166.5(3) ?
C18 C19 N6 Mn2 . . . . 40.2(3) ?
C19 C18 N5 C17 . . . . -77.4(4) ?
C19 C18 N5 Mn2 . . . . 42.3(4) ?
C20 C21 N7 C22 . . . . 81.8(4) ?
C20 C21 N7 Mn2 . . . . -38.2(4) ?
C21 C20 N6 C19 . . . . -167.2(3) ?
C21 C20 N6 Mn2 . . . . -41.4(4) ?
C22 C12 C13 C14 . . . . 178.2(4) ?
C22 C12 N8 C16 . . . . -178.8(4) ?
C22 C12 N8 Mn2 . . . . 0.4(5) ?
N1 C7 C8 N2 . . . . -54.9(4) ?
N1 Mn1 O1 Mn2 . . . . -99.76(14) ?
N1 Mn1 O2 Mn2 . . . . 100.10(15) ?
N2 C9 C10 N3 . . . . 55.5(4) ?
N2 Mn1 O2 Mn2 . . . . -177.89(14) ?
N3 Mn1 O1 Mn2 . . . . 99.71(15) ?
N3 Mn1 O2 Mn2 . . . . -96.29(15) ?
N4 C1 C2 C3 . . . . -0.6(6) ?
N4 C1 C11 N3 . . . . -15.6(5) ?
N4 C5 C6 N1 . . . . 19.4(5) ?
N4 Mn1 O1 Mn2 . . . . 179.67(14) ?
N5 C18 C19 N6 . . . . -55.9(4) ?
N5 Mn2 O1 Mn1 . . . . 99.56(14) ?
N5 Mn2 O2 Mn1 . . . . -101.90(14) ?
N6 C20 C21 N7 . . . . 53.6(4) ?
N6 Mn2 O1 Mn1 . . . . -179.18(14) ?
N7 Mn2 O1 Mn1 . . . . -98.67(14) ?
N7 Mn2 O2 Mn1 . . . . 102.03(14) ?
N8 C12 C13 C14 . . . . 0.3(6) ?
N8 C12 C22 N7 . . . . -19.4(5) ?
N8 C16 C17 N5 . . . . 17.4(5) ?
N8 Mn2 O2 Mn1 . . . . 179.72(14) ?
O1 Mn1 O2 Mn2 . . . . -0.01(16) ?
O1 Mn2 O2 Mn1 . . . . 0.01(16) ?
O2 Mn1 O1 Mn2 . . . . 0.01(16) ?
O2 Mn2 O1 Mn1 . . . . -0.01(16) ?

# end Validation Reply Form
_vrf_DIFF019_I                   
;
PROBLEM: _diffrn_standards_number is missing
RESPONSE: not measured
;
_vrf_DIFF020_I                   
;
PROBLEM: _diffrn_standards_interval_count and
RESPONSE: not measured
;
_vrf_DIFF022_I                   
;
PROBLEM: _diffrn_standards_decay_% is missing
RESPONSE: not measured
;
_vrf_PLAT183_I                   
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do ! 
RESPONSE: ...
;
_vrf_PLAT417_I                   
;
PROBLEM: Short Inter D-H..H-D       H16A   ..  H17C    ..       1.00 Ang.  
RESPONSE: ...
;
# start Validation Reply Form
_vrf_PUBL003_GLOBAL              
;
PROBLEM: The contact author's name is missing,
RESPONSE: ...
;
_vrf_PUBL005_GLOBAL              
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: ...
;
_vrf_PUBL006_GLOBAL              
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
;
_vrf_PUBL009_GLOBAL              
;
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
RESPONSE: ...
;
_vrf_PUBL010_GLOBAL              
;
PROBLEM: _publ_author_address is missing. Author(s) address(es).
RESPONSE: ...
;
