# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_14
_audit_block_doi                 10.5517/ccdc.csd.cc1p9m8w
_database_code_depnum_ccdc_archive 'CCDC 1558378'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H12 Br2 Mn3 O12, 2(C7 H13 N2)'
_chemical_formula_sum            'C38 H38 Br2 Mn3 N4 O12'
_chemical_formula_weight         1067.36
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5252(8)
_cell_length_b                   9.6460(5)
_cell_length_c                   18.4119(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.747(7)
_cell_angle_gamma                90.00
_cell_volume                     2246.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1670
_cell_measurement_theta_min      3.8680
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.68
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3060
_reflns_number_total             3923
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       "'CrystalClear (Rigaku Corp., 2002)"
_computing_data_collection       "'CrystalClear (Rigaku Corp., 2002)"
_computing_data_reduction        "'CrystalClear (Rigaku Corp., 2002)"
_computing_molecular_graphics    "'Siemens SHELXTLTM 5"
_computing_publication_material  "'Siemens SHELXTLTM 5"
_computing_structure_refinement  "'Siemens SHELXTLTM 5"
_computing_structure_solution    "'Siemens SHELXTLTM 5"
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+1.4773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
4.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.5000 0.0264(2) Uani 1 2 d S . .
Mn2 Mn 0.19706(4) 0.44631(6) 0.42567(3) 0.03064(18) Uani 1 1 d . . .
Br1 Br 0.35840(4) 0.35388(7) 0.40692(3) 0.0811(2) Uani 1 1 d . . .
C11 C -0.2995(3) 0.2885(4) 0.3690(2) 0.0368(8) Uani 1 1 d . . .
C12 C -0.2665(3) 0.2353(5) 0.3121(2) 0.0499(11) Uani 1 1 d . . .
H12A H -0.1957 0.2419 0.3171 0.060 Uiso 1 1 calc R . .
C13 C -0.3377(3) 0.1724(5) 0.2477(2) 0.0516(11) Uani 1 1 d . . .
H13A H -0.3147 0.1376 0.2093 0.062 Uiso 1 1 calc R . .
C14 C -0.4428(3) 0.1604(4) 0.2394(2) 0.0374(9) Uani 1 1 d . . .
C15 C -0.4755(3) 0.2118(5) 0.2968(2) 0.0451(10) Uani 1 1 d . . .
H15A H -0.5459 0.2024 0.2923 0.054 Uiso 1 1 calc R . .
C16 C -0.4046(3) 0.2773(5) 0.3612(2) 0.0452(10) Uani 1 1 d . . .
H16A H -0.4277 0.3137 0.3992 0.054 Uiso 1 1 calc R . .
C17 C -0.2232(3) 0.3620(4) 0.4384(2) 0.0379(9) Uani 1 1 d . . .
C18 C -0.5191(3) 0.0910(4) 0.1695(2) 0.0400(9) Uani 1 1 d . . .
O11 O -0.1293(2) 0.3711(3) 0.44215(17) 0.0496(7) Uani 1 1 d . . .
O12 O -0.2595(2) 0.4095(3) 0.48714(16) 0.0506(7) Uani 1 1 d . . .
O13 O -0.4913(3) 0.0674(3) 0.11386(16) 0.0595(9) Uani 1 1 d . . .
O14 O -0.6091(2) 0.0586(3) 0.17167(16) 0.0510(7) Uani 1 1 d . . .
C21 C 0.0411(3) 0.1132(4) 0.4738(2) 0.0414(9) Uani 1 1 d . . .
C22 C 0.0421(4) 0.1095(4) 0.5493(2) 0.0474(10) Uani 1 1 d . . .
H22A H 0.0701 0.1836 0.5825 0.057 Uiso 1 1 calc R . .
C23 C -0.0020(4) 0.0030(4) 0.4246(3) 0.0512(11) Uani 1 1 d . . .
H23A H -0.0037 0.0051 0.3736 0.061 Uiso 1 1 calc R . .
C24 C 0.0868(3) 0.2342(4) 0.4466(3) 0.0450(10) Uani 1 1 d . . .
O21 O 0.1020(3) 0.2322(3) 0.3844(2) 0.0656(9) Uani 1 1 d . . .
O22 O 0.1140(2) 0.3411(2) 0.49184(16) 0.0400(6) Uani 1 1 d . . .
C1 C 0.3695(9) 0.8241(13) 0.2967(5) 0.153(4) Uani 1 1 d . . .
H1A H 0.3704 0.8389 0.2471 0.184 Uiso 1 1 calc R . .
C2 C 0.4007(7) 0.7467(10) 0.4094(4) 0.119(3) Uani 1 1 d . . .
H2A H 0.4284 0.6970 0.4554 0.143 Uiso 1 1 calc R . .
C3 C 0.3251(8) 0.8386(12) 0.3923(7) 0.132(3) Uani 1 1 d . . .
H3A H 0.2902 0.8641 0.4256 0.158 Uiso 1 1 calc R . .
C4 C 0.2324(12) 0.9995(19) 0.3023(10) 0.269(9) Uani 1 1 d . . .
H4A H 0.2006 1.0165 0.3405 0.403 Uiso 1 1 calc R . .
H4B H 0.1784 0.9760 0.2537 0.403 Uiso 1 1 calc R . .
H4C H 0.2688 1.0813 0.2958 0.403 Uiso 1 1 calc R . .
C5 C 0.5143(10) 0.6522(12) 0.3421(8) 0.174(5) Uani 1 1 d . . .
H5A H 0.5349 0.5890 0.3859 0.209 Uiso 1 1 calc R . .
H5B H 0.4856 0.5964 0.2955 0.209 Uiso 1 1 calc R . .
C6 C 0.6081(12) 0.718(2) 0.3401(10) 0.236(8) Uani 1 1 d D . .
H6A H 0.6647 0.6511 0.3617 0.283 Uiso 1 1 calc R . .
H6B H 0.5987 0.7267 0.2856 0.283 Uiso 1 1 calc R . .
C7 C 0.6487(14) 0.8468(18) 0.3747(11) 0.231(7) Uani 1 1 d DU . .
H7A H 0.7110 0.8694 0.3636 0.346 Uiso 1 1 calc R . .
H7B H 0.6663 0.8407 0.4299 0.346 Uiso 1 1 calc R . .
H7C H 0.5964 0.9176 0.3541 0.346 Uiso 1 1 calc R . .
N1 N 0.3057(7) 0.8873(10) 0.3273(7) 0.151(3) Uani 1 1 d . . .
N2 N 0.4304(5) 0.7379(7) 0.3478(3) 0.1041(18) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.103(3) . ?
Mn1 O11 2.103(3) 3_566 ?
Mn1 O13 2.158(3) 4_666 ?
Mn1 O13 2.158(3) 2_455 ?
Mn1 O22 2.217(2) 3_566 ?
Mn1 O22 2.217(2) . ?
Mn2 Br1 2.4919(7) . ?
Mn2 O12 2.065(3) 3_566 ?
Mn2 O14 2.071(3) 2_455 ?
Mn2 C24 2.639(4) . ?
Mn2 O21 2.409(3) . ?
Mn2 O22 2.179(3) . ?
C11 C12 1.376(5) . ?
C11 C16 1.382(5) . ?
C11 C17 1.506(5) . ?
C12 H12A 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13A 0.9300 . ?
C13 C14 1.380(6) . ?
C14 C15 1.375(5) . ?
C14 C18 1.494(5) . ?
C15 H15A 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16A 0.9300 . ?
C17 O11 1.249(5) . ?
C17 O12 1.253(5) . ?
C18 O13 1.231(5) . ?
C18 O14 1.270(5) . ?
O12 Mn2 2.065(3) 3_566 ?
O13 Mn1 2.158(3) 2_445 ?
O14 Mn2 2.071(3) 2_445 ?
C21 C22 1.385(6) . ?
C21 C23 1.385(6) . ?
C21 C24 1.489(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.374(6) 3_556 ?
C23 C22 1.374(6) 3_556 ?
C23 H23A 0.9300 . ?
C24 O21 1.234(5) . ?
C24 O22 1.294(5) . ?
C1 H1A 0.9300 . ?
C1 N1 1.333(12) . ?
C1 N2 1.305(10) . ?
C2 H2A 0.9300 . ?
C2 C3 1.305(12) . ?
C2 N2 1.333(9) . ?
C3 H3A 0.9300 . ?
C3 N1 1.225(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.429(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.429(18) . ?
C5 N2 1.438(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.418(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
O11 Mn1 O11 180.000(1) . 3_566 ?
O11 Mn1 O13 86.38(13) 3_566 4_666 ?
O11 Mn1 O13 93.62(13) 3_566 2_455 ?
O11 Mn1 O13 93.62(13) . 4_666 ?
O11 Mn1 O13 86.38(13) . 2_455 ?
O11 Mn1 O22 91.75(10) 3_566 3_566 ?
O11 Mn1 O22 88.25(10) 3_566 . ?
O11 Mn1 O22 91.75(10) . . ?
O11 Mn1 O22 88.25(10) . 3_566 ?
O13 Mn1 O13 180.0 4_666 2_455 ?
O13 Mn1 O22 93.31(11) 2_455 3_566 ?
O13 Mn1 O22 86.69(11) 4_666 3_566 ?
O13 Mn1 O22 86.69(11) 2_455 . ?
O13 Mn1 O22 93.31(11) 4_666 . ?
O22 Mn1 O22 180.000(1) 3_566 . ?
Br1 Mn2 C24 108.10(9) . . ?
O12 Mn2 Br1 102.22(9) 3_566 . ?
O12 Mn2 O14 105.78(12) 3_566 2_455 ?
O12 Mn2 C24 120.34(13) 3_566 . ?
O12 Mn2 O21 148.02(11) 3_566 . ?
O12 Mn2 O22 91.66(11) 3_566 . ?
O14 Mn2 Br1 109.28(9) 2_455 . ?
O14 Mn2 C24 110.53(13) 2_455 . ?
O14 Mn2 O21 95.53(12) 2_455 . ?
O14 Mn2 O22 118.39(11) 2_455 . ?
O21 Mn2 Br1 92.59(9) . . ?
O21 Mn2 C24 27.81(11) . . ?
O22 Mn2 Br1 124.13(7) . . ?
O22 Mn2 C24 29.21(11) . . ?
O22 Mn2 O21 56.88(10) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C17 120.8(3) . . ?
C16 C11 C17 119.7(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C18 120.2(3) . . ?
C15 C14 C18 120.7(3) . . ?
C14 C15 H15A 119.7 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15A 119.7 . . ?
C11 C16 C15 119.9(4) . . ?
C11 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
O11 C17 C11 117.2(3) . . ?
O11 C17 O12 125.7(3) . . ?
O12 C17 C11 117.1(3) . . ?
O13 C18 C14 118.6(4) . . ?
O13 C18 O14 124.0(3) . . ?
O14 C18 C14 117.4(3) . . ?
C17 O11 Mn1 135.7(3) . . ?
C17 O12 Mn2 130.3(2) . 3_566 ?
C18 O13 Mn1 159.5(3) . 2_445 ?
C18 O14 Mn2 111.4(2) . 2_445 ?
C22 C21 C23 119.3(4) . . ?
C22 C21 C24 120.0(4) . . ?
C23 C21 C24 120.7(4) . . ?
C21 C22 H22A 119.8 . . ?
C21 C22 C23 120.5(4) . 3_556 ?
C23 C22 H22A 119.8 3_556 . ?
C21 C23 C22 120.2(4) . 3_556 ?
C21 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 3_556 . ?
C21 C24 Mn2 168.8(3) . . ?
O21 C24 Mn2 65.7(2) . . ?
O21 C24 C21 121.7(4) . . ?
O21 C24 O22 120.5(4) . . ?
O22 C24 Mn2 55.25(18) . . ?
O22 C24 C21 117.7(4) . . ?
C24 O21 Mn2 86.5(2) . . ?
Mn2 O22 Mn1 102.97(10) . . ?
C24 O22 Mn1 123.3(2) . . ?
C24 O22 Mn2 95.5(2) . . ?
N1 C1 H1A 125.5 . . ?
N2 C1 H1A 125.5 . . ?
N2 C1 N1 109.0(8) . . ?
C3 C2 H2A 126.7 . . ?
C3 C2 N2 106.6(8) . . ?
N2 C2 H2A 126.7 . . ?
C2 C3 H3A 124.0 . . ?
N1 C3 C2 112.0(10) . . ?
N1 C3 H3A 124.0 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C6 C5 N2 118.6(11) . . ?
N2 C5 H5A 107.7 . . ?
N2 C5 H5B 107.7 . . ?
C5 C6 H6A 105.9 . . ?
C5 C6 H6B 105.9 . . ?
H6A C6 H6B 106.2 . . ?
C7 C6 C5 125.6(12) . . ?
C7 C6 H6A 105.9 . . ?
C7 C6 H6B 105.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 C4 133.6(12) . . ?
C3 N1 C1 106.9(9) . . ?
C3 N1 C4 119.3(13) . . ?
C1 N2 C2 105.6(8) . . ?
C1 N2 C5 128.9(9) . . ?
C2 N2 C5 125.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 C24 O22 Mn1 109.5(2) . . . . ?
Br1 Mn2 C24 C21 74.4(15) . . . . ?
Br1 Mn2 C24 O21 -58.8(3) . . . . ?
Br1 Mn2 C24 O22 128.68(19) . . . . ?
Br1 Mn2 O21 C24 125.5(2) . . . . ?
Br1 Mn2 O22 Mn1 170.30(5) . . . . ?
Br1 Mn2 O22 C24 -63.7(2) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 C17 O11 Mn1 158.6(3) . . . . ?
C11 C17 O12 Mn2 -163.6(3) . . . 3_566 ?
C12 C11 C16 C15 0.6(7) . . . . ?
C12 C11 C17 O11 -0.7(6) . . . . ?
C12 C11 C17 O12 178.9(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C12 C13 C14 C18 -179.5(4) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C13 C14 C18 O13 -12.8(6) . . . . ?
C13 C14 C18 O14 166.6(4) . . . . ?
C14 C15 C16 C11 -1.5(7) . . . . ?
C14 C18 O13 Mn1 -177.2(6) . . . 2_445 ?
C14 C18 O14 Mn2 -174.3(3) . . . 2_445 ?
C15 C14 C18 O13 168.0(4) . . . . ?
C15 C14 C18 O14 -12.6(6) . . . . ?
C16 C11 C12 C13 0.5(7) . . . . ?
C16 C11 C17 O11 -179.0(4) . . . . ?
C16 C11 C17 O12 0.6(6) . . . . ?
C17 C11 C12 C13 -177.9(4) . . . . ?
C17 C11 C16 C15 178.9(4) . . . . ?
C18 C14 C15 C16 -179.4(4) . . . . ?
O11 Mn1 O11 C17 180(100) 3_566 . . . ?
O11 Mn1 O22 Mn2 119.98(12) . . . . ?
O11 Mn1 O22 Mn2 -60.02(12) 3_566 . . . ?
O11 Mn1 O22 C24 -165.7(3) 3_566 . . . ?
O11 Mn1 O22 C24 14.3(3) . . . . ?
O11 C17 O12 Mn2 16.0(6) . . . 3_566 ?
O12 Mn2 C24 C21 -42.3(15) 3_566 . . . ?
O12 Mn2 C24 O21 -175.5(2) 3_566 . . . ?
O12 Mn2 C24 O22 12.0(3) 3_566 . . . ?
O12 Mn2 O21 C24 7.3(4) 3_566 . . . ?
O12 Mn2 O22 Mn1 64.32(12) 3_566 . . . ?
O12 Mn2 O22 C24 -169.7(2) 3_566 . . . ?
O12 C17 O11 Mn1 -20.9(7) . . . . ?
O13 Mn1 O11 C17 -116.2(4) 2_455 . . . ?
O13 Mn1 O11 C17 63.8(4) 4_666 . . . ?
O13 Mn1 O22 Mn2 33.71(12) 2_455 . . . ?
O13 Mn1 O22 Mn2 -146.29(12) 4_666 . . . ?
O13 Mn1 O22 C24 -71.9(3) 2_455 . . . ?
O13 Mn1 O22 C24 108.1(3) 4_666 . . . ?
O13 C18 O14 Mn2 5.1(5) . . . 2_445 ?
O14 Mn2 C24 C21 -166.1(15) 2_455 . . . ?
O14 Mn2 C24 O21 60.7(3) 2_455 . . . ?
O14 Mn2 C24 O22 -111.8(2) 2_455 . . . ?
O14 Mn2 O21 C24 -124.8(3) 2_455 . . . ?
O14 Mn2 O22 Mn1 -44.64(15) 2_455 . . . ?
O14 Mn2 O22 C24 81.4(2) 2_455 . . . ?
O14 C18 O13 Mn1 3.5(11) . . . 2_445 ?
C21 C24 O21 Mn2 -170.4(4) . . . . ?
C21 C24 O22 Mn1 -80.8(4) . . . . ?
C21 C24 O22 Mn2 169.7(3) . . . . ?
C22 C21 C23 C22 -0.8(7) . . . 3_556 ?
C22 C21 C24 Mn2 40.1(17) . . . . ?
C22 C21 C24 O21 168.8(4) . . . . ?
C22 C21 C24 O22 -8.8(6) . . . . ?
C23 C21 C22 C23 0.8(7) . . . 3_556 ?
C23 C21 C24 Mn2 -139.3(14) . . . . ?
C23 C21 C24 O21 -10.7(6) . . . . ?
C23 C21 C24 O22 171.7(4) . . . . ?
C24 Mn2 O22 Mn1 -126.0(3) . . . . ?
C24 C21 C22 C23 -178.7(4) . . . 3_556 ?
C24 C21 C23 C22 178.7(4) . . . 3_556 ?
O21 Mn2 C24 C21 133.2(16) . . . . ?
O21 Mn2 C24 O22 -172.5(4) . . . . ?
O21 Mn2 O22 Mn1 -121.83(16) . . . . ?
O21 Mn2 O22 C24 4.2(2) . . . . ?
O21 C24 O22 Mn1 101.5(4) . . . . ?
O21 C24 O22 Mn2 -7.9(4) . . . . ?
O22 Mn1 O11 C17 -22.8(4) 3_566 . . . ?
O22 Mn1 O11 C17 157.2(4) . . . . ?
O22 Mn1 O22 Mn2 -37(14) 3_566 . . . ?
O22 Mn1 O22 C24 -142(15) 3_566 . . . ?
O22 Mn2 C24 C21 -54.3(14) . . . . ?
O22 Mn2 C24 O21 172.5(4) . . . . ?
O22 Mn2 O21 C24 -4.4(2) . . . . ?
O22 C24 O21 Mn2 7.2(4) . . . . ?
C2 C3 N1 C1 1.4(14) . . . . ?
C2 C3 N1 C4 -173.8(12) . . . . ?
C3 C2 N2 C1 -0.9(11) . . . . ?
C3 C2 N2 C5 177.8(10) . . . . ?
C6 C5 N2 C1 67.6(18) . . . . ?
C6 C5 N2 C2 -110.8(14) . . . . ?
N1 C1 N2 C2 1.7(12) . . . . ?
N1 C1 N2 C5 -176.9(10) . . . . ?
N2 C1 N1 C3 -1.9(14) . . . . ?
N2 C1 N1 C4 172.2(14) . . . . ?
N2 C2 C3 N1 -0.3(13) . . . . ?
N2 C5 C6 C7 29(2) . . . . ?

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

data_14_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mby
_database_code_depnum_ccdc_archive 'CCDC 1558380'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C48 H24 Br4 Mn6 O24), 2(C8 H15 N2)'
_chemical_formula_sum            'C40 H42 Br2 Mn3 N4 O12'
_chemical_formula_weight         1095.42
_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'
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'
Br Br -0.2901 2.4595 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.7103(3)
_cell_length_b                   10.5170(2)
_cell_length_c                   16.7248(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.262(3)
_cell_angle_gamma                90.00
_cell_volume                     2262.34(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1670
_cell_measurement_theta_min      3.8680
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.55
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3321
_reflns_number_total             3970
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+1.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C7, C8
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 Mn1, O12
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.26972(3) 0.91543(4) 0.05717(3) 0.02542(13) Uani 1 d . . 1 . U .
Mn2 Mn 0.0000 1.0000 0.0000 0.02416(15) Uani 1 d . . 2 S T P
Br1 Br 0.45350(3) 0.83750(4) 0.08243(3) 0.04935(13) Uani 1 d . . 1 . . .
O11 O 0.30765(17) 1.0413(2) 0.16574(15) 0.0487(6) Uani 1 d . . 1 . . .
O12 O 0.14213(17) 1.0001(2) 0.11283(13) 0.0389(5) Uani 1 d . . 1 . U .
O13 O 0.23791(17) 1.4545(2) 0.46127(15) 0.0450(6) Uani 1 d . . 1 . . .
O14 O 0.07327(18) 1.3929(2) 0.42840(16) 0.0468(6) Uani 1 d . . 1 . . .
C11 C 0.1993(2) 1.1468(3) 0.22869(19) 0.0333(7) Uani 1 d . . 1 . . .
C12 C 0.1078(3) 1.1432(3) 0.2458(2) 0.0453(9) Uani 1 d . . 1 . . .
H12A H 0.0552 1.0872 0.2163 0.054 Uiso 1 calc . . 1 R . .
C13 C 0.0945(2) 1.2230(4) 0.3069(2) 0.0461(9) Uani 1 d . . 1 . . .
H13A H 0.0334 1.2191 0.3192 0.055 Uiso 1 calc . . 1 R . .
C14 C 0.1711(2) 1.3082(3) 0.3496(2) 0.0348(7) Uani 1 d . . 1 . . .
C15 C 0.2622(2) 1.3134(3) 0.3316(2) 0.0393(8) Uani 1 d . . 1 . . .
H15A H 0.3139 1.3712 0.3601 0.047 Uiso 1 calc . . 1 R . .
C16 C 0.2763(2) 1.2324(3) 0.2713(2) 0.0395(8) Uani 1 d . . 1 . . .
H16A H 0.3377 1.2356 0.2595 0.047 Uiso 1 calc . . 1 R . .
C17 C 0.2171(2) 1.0585(3) 0.16508(18) 0.0325(7) Uani 1 d . . 1 . . .
C18 C 0.1587(2) 1.3928(3) 0.41841(19) 0.0340(7) Uani 1 d . . 1 . . .
O21 O 0.2055(2) 0.7365(2) 0.0533(2) 0.0595(7) Uani 1 d . . 1 . . .
O22 O 0.0635(2) 0.82850(19) -0.03265(15) 0.0449(6) Uani 1 d . . 1 . . .
C21 C 0.0529(3) 0.6135(3) 0.0044(2) 0.0428(8) Uani 1 d . . 1 . . .
C22 C 0.0975(3) 0.5146(3) 0.0596(3) 0.0616(12) Uani 1 d . . 1 . . .
H22A H 0.1636 0.5242 0.1001 0.074 Uiso 1 calc . . 1 R . .
C23 C 0.0441(3) 0.4014(3) 0.0548(3) 0.0581(11) Uani 1 d . . 1 . . .
H23A H 0.0745 0.3353 0.0920 0.070 Uiso 1 calc . . 1 R . .
C24 C 0.1109(3) 0.7352(3) 0.0084(2) 0.0410(8) Uani 1 d . . 1 . . .
N1 N -0.6206(3) 1.4223(3) 0.0421(2) 0.0628(9) Uani 1 d . . 1 . . .
N2 N -0.5260(3) 1.2939(3) 0.1367(2) 0.0536(8) Uani 1 d . . 1 . . .
C1 C -0.5874(4) 1.3049(4) 0.0579(3) 0.0656(12) Uani 1 d . . 1 . . .
H1A H -0.6053 1.2389 0.0185 0.079 Uiso 1 calc . . 1 R . .
C2 C -0.5785(5) 1.4876(4) 0.1152(3) 0.0845(16) Uani 1 d . . 1 . . .
H2A H -0.5893 1.5733 0.1232 0.101 Uiso 1 calc . . 1 R . .
C3 C -0.5196(5) 1.4096(4) 0.1735(3) 0.0864(17) Uani 1 d . . 1 . . .
H3A H -0.4808 1.4302 0.2296 0.104 Uiso 1 calc . . 1 R . .
C4 C -0.6907(6) 1.4757(6) -0.0382(3) 0.116(2) Uani 1 d . . 1 . . .
H4A H -0.7102 1.4105 -0.0809 0.174 Uiso 1 calc . . 1 R . .
H4B H -0.6561 1.5432 -0.0563 0.174 Uiso 1 calc . . 1 R . .
H4C H -0.7519 1.5084 -0.0299 0.174 Uiso 1 calc . . 1 R . .
C5 C -0.4728(4) 1.1778(4) 0.1781(4) 0.0767(14) Uani 1 d . . 1 . . .
H5A H -0.4918 1.1620 0.2279 0.092 Uiso 1 calc . . 1 R . .
H5B H -0.4993 1.1073 0.1392 0.092 Uiso 1 calc . . 1 R . .
C6 C -0.3640(5) 1.1763(7) 0.2038(6) 0.134(3) Uani 1 d . . 1 D U .
H6A H -0.3417 1.1905 0.2648 0.161 Uiso 1 calc . . 1 R . .
H6B H -0.3480 1.0880 0.1973 0.161 Uiso 1 calc . . 1 R . .
C7 C -0.2934(6) 1.2407(10) 0.1801(7) 0.176(4) Uani 1 d . . 1 D U .
H7A H -0.3027 1.3294 0.1918 0.211 Uiso 1 calc . . 1 R . .
H7B H -0.3165 1.2331 0.1186 0.211 Uiso 1 calc . . 1 R . .
C8 C -0.1826(5) 1.2212(9) 0.2093(5) 0.153(3) Uani 1 d . . 1 . U .
H8A H -0.1516 1.2813 0.1821 0.229 Uiso 1 calc . . 1 R . .
H8B H -0.1681 1.1364 0.1954 0.229 Uiso 1 calc . . 1 R . .
H8C H -0.1543 1.2328 0.2700 0.229 Uiso 1 calc . . 1 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 Br1 2.5420(5) . ?
Mn1 O11 2.160(2) . ?
Mn1 O12 2.418(2) . ?
Mn1 O13 2.037(2) 4_585 ?
Mn1 C17 2.635(3) . ?
Mn1 O21 2.069(2) . ?
Mn2 O12 2.193(2) . ?
Mn2 O12 2.193(2) 3_575 ?
Mn2 O14 2.132(2) 4_585 ?
Mn2 O14 2.132(2) 2_545 ?
Mn2 O22 2.154(2) . ?
Mn2 O22 2.154(2) 3_575 ?
O11 C17 1.250(4) . ?
O12 C17 1.255(4) . ?
O13 Mn1 2.037(2) 4_586 ?
O13 C18 1.255(4) . ?
O14 Mn2 2.132(2) 2 ?
O14 C18 1.240(4) . ?
C11 C12 1.381(4) . ?
C11 C16 1.383(4) . ?
C11 C17 1.495(4) . ?
C12 H12A 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13A 0.9300 . ?
C13 C14 1.377(5) . ?
C14 C15 1.383(4) . ?
C14 C18 1.510(4) . ?
C15 H15A 0.9300 . ?
C15 C16 1.384(4) . ?
C16 H16A 0.9300 . ?
O21 C24 1.253(4) . ?
O22 C24 1.244(4) . ?
C21 C22 1.384(5) . ?
C21 C23 1.364(5) 3_565 ?
C21 C24 1.496(4) . ?
C22 H22A 0.9300 . ?
C22 C23 1.386(5) . ?
C23 C21 1.364(5) 3_565 ?
C23 H23A 0.9300 . ?
N1 C1 1.311(5) . ?
N1 C2 1.346(5) . ?
N1 C4 1.465(6) . ?
N2 C1 1.300(5) . ?
N2 C3 1.352(5) . ?
N2 C5 1.467(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.316(6) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.401(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.348(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.441(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
Br1 Mn1 C17 124.11(7) . . ?
O11 Mn1 Br1 96.99(6) . . ?
O11 Mn1 O12 56.38(8) . . ?
O11 Mn1 C17 28.05(9) . . ?
O12 Mn1 Br1 149.58(5) . . ?
O12 Mn1 C17 28.36(8) . . ?
O13 Mn1 Br1 106.08(6) 4_585 . ?
O13 Mn1 O11 100.01(11) 4_585 . ?
O13 Mn1 O12 93.99(9) 4_585 . ?
O13 Mn1 C17 96.96(10) 4_585 . ?
O13 Mn1 O21 127.82(11) 4_585 . ?
O21 Mn1 Br1 95.67(7) . . ?
O21 Mn1 O11 124.04(11) . . ?
O21 Mn1 O12 89.44(9) . . ?
O21 Mn1 C17 109.05(11) . . ?
O12 Mn2 O12 180.00(12) . 3_575 ?
O14 Mn2 O12 88.17(9) 4_585 3_575 ?
O14 Mn2 O12 88.17(9) 2_545 . ?
O14 Mn2 O12 91.83(9) 4_585 . ?
O14 Mn2 O12 91.83(9) 2_545 3_575 ?
O14 Mn2 O14 180.00(10) 2_545 4_585 ?
O14 Mn2 O22 89.38(9) 2_545 3_575 ?
O14 Mn2 O22 90.62(9) 2_545 . ?
O14 Mn2 O22 89.38(9) 4_585 . ?
O14 Mn2 O22 90.62(9) 4_585 3_575 ?
O22 Mn2 O12 95.64(9) 3_575 . ?
O22 Mn2 O12 95.64(9) . 3_575 ?
O22 Mn2 O12 84.36(9) . . ?
O22 Mn2 O12 84.36(9) 3_575 3_575 ?
O22 Mn2 O22 180.0 3_575 . ?
C17 O11 Mn1 97.58(18) . . ?
Mn2 O12 Mn1 102.36(8) . . ?
C17 O12 Mn1 85.45(17) . . ?
C17 O12 Mn2 150.3(2) . . ?
C18 O13 Mn1 134.8(2) . 4_586 ?
C18 O14 Mn2 136.7(2) . 2 ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C17 121.0(3) . . ?
C16 C11 C17 119.2(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 C18 120.8(3) . . ?
C15 C14 C18 119.4(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15A 120.0 . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16A 119.9 . . ?
O11 C17 Mn1 54.37(15) . . ?
O11 C17 O12 120.5(3) . . ?
O11 C17 C11 119.3(3) . . ?
O12 C17 Mn1 66.20(15) . . ?
O12 C17 C11 120.2(3) . . ?
C11 C17 Mn1 173.4(2) . . ?
O13 C18 C14 115.9(3) . . ?
O14 C18 O13 126.4(3) . . ?
O14 C18 C14 117.7(3) . . ?
C24 O21 Mn1 111.7(2) . . ?
C24 O22 Mn2 134.4(2) . . ?
C22 C21 C24 120.5(3) . . ?
C23 C21 C22 119.5(3) 3_565 . ?
C23 C21 C24 120.0(3) 3_565 . ?
C21 C22 H22A 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C23 C22 120.2(3) 3_565 . ?
C21 C23 H23A 119.9 3_565 . ?
C22 C23 H23A 119.9 . . ?
O21 C24 C21 117.4(3) . . ?
O22 C24 O21 123.8(3) . . ?
O22 C24 C21 118.8(3) . . ?
C1 N1 C2 106.7(4) . . ?
C1 N1 C4 128.2(4) . . ?
C2 N1 C4 125.1(4) . . ?
C1 N2 C3 107.3(4) . . ?
C1 N2 C5 126.5(4) . . ?
C3 N2 C5 126.3(4) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 N1 110.3(4) . . ?
N2 C1 H1A 124.8 . . ?
N1 C2 H2A 125.8 . . ?
C3 C2 N1 108.3(4) . . ?
C3 C2 H2A 125.8 . . ?
N2 C3 H3A 126.3 . . ?
C2 C3 N2 107.4(4) . . ?
C2 C3 H3A 126.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.0 . . ?
N2 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 N2 117.1(5) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 103.6 . . ?
C5 C6 H6B 103.6 . . ?
H6A C6 H6B 105.3 . . ?
C7 C6 C5 134.5(8) . . ?
C7 C6 H6A 103.6 . . ?
C7 C6 H6B 103.6 . . ?
C6 C7 H7A 105.4 . . ?
C6 C7 H7B 105.4 . . ?
C6 C7 C8 127.5(8) . . ?
H7A C7 H7B 106.0 . . ?
C8 C7 H7A 105.4 . . ?
C8 C7 H7B 105.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 O11 C17 O12 4.0(3) . . . . ?
Mn1 O11 C17 C11 -177.6(2) . . . . ?
Mn1 O12 C17 O11 -3.5(3) . . . . ?
Mn1 O12 C17 C11 178.1(3) . . . . ?
Mn1 O13 C18 O14 -3.8(6) 4_586 . . . ?
Mn1 O13 C18 C14 177.8(2) 4_586 . . . ?
Mn1 O21 C24 O22 4.0(4) . . . . ?
Mn1 O21 C24 C21 -176.3(2) . . . . ?
Mn2 O12 C17 Mn1 -107.1(4) . . . . ?
Mn2 O12 C17 O11 -110.6(4) . . . . ?
Mn2 O12 C17 C11 71.0(5) . . . . ?
Mn2 O14 C18 O13 10.2(6) 2 . . . ?
Mn2 O14 C18 C14 -171.4(2) 2 . . . ?
Mn2 O22 C24 O21 -77.9(4) . . . . ?
Mn2 O22 C24 C21 102.5(4) . . . . ?
Br1 Mn1 O11 C17 -166.2(2) . . . . ?
Br1 Mn1 O12 Mn2 -174.40(4) . . . . ?
Br1 Mn1 O12 C17 34.6(2) . . . . ?
Br1 Mn1 C17 O11 16.6(2) . . . . ?
Br1 Mn1 C17 O12 -159.68(14) . . . . ?
Br1 Mn1 C17 C11 35(2) . . . . ?
Br1 Mn1 O21 C24 -152.5(2) . . . . ?
O11 Mn1 O12 Mn2 153.13(14) . . . . ?
O11 Mn1 O12 C17 2.11(18) . . . . ?
O11 Mn1 C17 O12 -176.3(3) . . . . ?
O11 Mn1 C17 C11 18.5(19) . . . . ?
O11 Mn1 O21 C24 105.1(3) . . . . ?
O12 Mn1 O11 C17 -2.13(18) . . . . ?
O12 Mn1 C17 O11 176.3(3) . . . . ?
O12 Mn1 C17 C11 -165(2) . . . . ?
O12 Mn1 O21 C24 57.6(3) . . . . ?
O12 Mn2 O12 Mn1 -22.20(11) 3_575 . . . ?
O12 Mn2 O12 C17 80.5(4) 3_575 . . . ?
O12 Mn2 O22 C24 -140.0(3) 3_575 . . . ?
O12 Mn2 O22 C24 40.0(3) . . . . ?
O13 Mn1 O11 C17 86.0(2) 4_585 . . . ?
O13 Mn1 O12 Mn2 53.75(10) 4_585 . . . ?
O13 Mn1 O12 C17 -97.26(19) 4_585 . . . ?
O13 Mn1 C17 O11 -98.2(2) 4_585 . . . ?
O13 Mn1 C17 O12 85.50(19) 4_585 . . . ?
O13 Mn1 C17 C11 -80(2) 4_585 . . . ?
O13 Mn1 O21 C24 -37.1(3) 4_585 . . . ?
O14 Mn2 O12 Mn1 125.94(10) 2_545 . . . ?
O14 Mn2 O12 Mn1 -54.06(10) 4_585 . . . ?
O14 Mn2 O12 C17 48.7(4) 4_585 . . . ?
O14 Mn2 O12 C17 -131.3(4) 2_545 . . . ?
O14 Mn2 O22 C24 -48.1(3) 2_545 . . . ?
O14 Mn2 O22 C24 131.9(3) 4_585 . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C12 C11 C17 Mn1 -180(100) . . . . ?
C12 C11 C17 O11 -162.4(3) . . . . ?
C12 C11 C17 O12 16.0(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C12 C13 C14 C18 -178.0(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C13 C14 C18 O13 170.8(3) . . . . ?
C13 C14 C18 O14 -7.8(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C15 C14 C18 O13 -6.8(5) . . . . ?
C15 C14 C18 O14 174.6(3) . . . . ?
C16 C11 C12 C13 -1.5(6) . . . . ?
C16 C11 C17 Mn1 0(2) . . . . ?
C16 C11 C17 O11 17.0(5) . . . . ?
C16 C11 C17 O12 -164.5(3) . . . . ?
C17 Mn1 O12 Mn2 151.0(2) . . . . ?
C17 Mn1 O21 C24 78.4(3) . . . . ?
C17 C11 C12 C13 177.9(3) . . . . ?
C17 C11 C16 C15 -178.8(3) . . . . ?
C18 C14 C15 C16 177.2(3) . . . . ?
O21 Mn1 O11 C17 -64.5(2) . . . . ?
O21 Mn1 O12 Mn2 -74.12(11) . . . . ?
O21 Mn1 O12 C17 134.9(2) . . . . ?
O21 Mn1 C17 O11 127.7(2) . . . . ?
O21 Mn1 C17 O12 -48.6(2) . . . . ?
O21 Mn1 C17 C11 146.2(19) . . . . ?
O22 Mn2 O12 Mn1 35.13(9) . . . . ?
O22 Mn2 O12 Mn1 -144.87(9) 3_575 . . . ?
O22 Mn2 O12 C17 137.9(4) . . . . ?
O22 Mn2 O12 C17 -42.1(4) 3_575 . . . ?
O22 Mn2 O22 C24 169(100) 3_575 . . . ?
C21 C22 C23 C21 0.0(8) . . . 3_565 ?
C22 C21 C24 O21 11.1(5) . . . . ?
C22 C21 C24 O22 -169.3(4) . . . . ?
C23 C21 C22 C23 0.0(7) 3_565 . . . ?
C23 C21 C24 O21 -168.0(4) 3_565 . . . ?
C23 C21 C24 O22 11.7(5) 3_565 . . . ?
C24 C21 C22 C23 -179.1(4) . . . . ?
N1 C2 C3 N2 -0.8(7) . . . . ?
N2 C5 C6 C7 -22.8(15) . . . . ?
C1 N1 C2 C3 0.9(6) . . . . ?
C1 N2 C3 C2 0.3(6) . . . . ?
C1 N2 C5 C6 113.7(7) . . . . ?
C2 N1 C1 N2 -0.7(6) . . . . ?
C3 N2 C1 N1 0.3(6) . . . . ?
C3 N2 C5 C6 -65.9(8) . . . . ?
C4 N1 C1 N2 179.9(5) . . . . ?
C4 N1 C2 C3 -179.7(6) . . . . ?
C5 N2 C1 N1 -179.4(4) . . . . ?
C5 N2 C3 C2 180.0(5) . . . . ?
C5 C6 C7 C8 -175.1(9) . . . . ?

_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_14_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1p9m9x
_database_code_depnum_ccdc_archive 'CCDC 1558379'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C48 H24 Br4 Mn6 O24), 2(C9 H17 N2)'
_chemical_formula_sum            'C42 H46 Br2 Mn3 N4 O12'
_chemical_formula_weight         1123.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.8296(4)
_cell_length_b                   10.4308(3)
_cell_length_c                   17.0480(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.760(4)
_cell_angle_gamma                90.00
_cell_volume                     2314.43(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8030
_cell_measurement_theta_min      3.5380
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.93649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9636
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.69
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3110
_reflns_number_total             4076
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.2794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.0000 0.0000 0.0000 0.02533(19) Uani 1 d . . 2 S T P
Mn2 Mn 0.26681(4) 0.58263(5) 0.56001(3) 0.02749(15) Uani 1 d . . 1 . . .
Br1 Br 0.44812(3) 0.66211(4) 0.58017(3) 0.05272(16) Uani 1 d . . 1 . . .
O11 O 0.1362(2) 0.0119(3) 0.11364(17) 0.0500(7) Uani 1 d . . 1 . . .
O12 O 0.3017(2) 0.0381(3) 0.16755(17) 0.0479(7) Uani 1 d . . 1 . . .
O13 O 0.0755(2) 0.3916(3) 0.43195(18) 0.0479(7) Uani 1 d . . 1 . . .
O14 O 0.2404(2) 0.4460(3) 0.46907(17) 0.0448(7) Uani 1 d . . 1 . . .
C11 C 0.1986(3) 0.1473(4) 0.2329(2) 0.0367(9) Uani 1 d . . 1 . . .
C12 C 0.1080(3) 0.1450(5) 0.2499(3) 0.0636(15) Uani 1 d . . 1 . . .
H12A H 0.0545 0.0918 0.2195 0.076 Uiso 1 calc . . 1 R . .
C13 C 0.0973(3) 0.2220(5) 0.3122(3) 0.0669(15) Uani 1 d . . 1 . . .
H13A H 0.0366 0.2187 0.3243 0.080 Uiso 1 calc . . 1 R . .
C14 C 0.1740(3) 0.3031(4) 0.3565(2) 0.0393(9) Uani 1 d . . 1 . . .
C15 C 0.2654(3) 0.3054(4) 0.3398(3) 0.0404(9) Uani 1 d . . 1 . . .
H15A H 0.3185 0.3595 0.3698 0.048 Uiso 1 calc . . 1 R . .
C16 C 0.2772(3) 0.2265(4) 0.2781(2) 0.0407(9) Uani 1 d . . 1 . . .
H16A H 0.3388 0.2272 0.2672 0.049 Uiso 1 calc . . 1 R . .
C17 C 0.2125(3) 0.0624(4) 0.1668(2) 0.0362(9) Uani 1 d . . 1 . . .
C18 C 0.1618(3) 0.3877(4) 0.4248(2) 0.0368(9) Uani 1 d . . 1 . . .
O21 O 0.0734(3) -0.1698(2) -0.0243(2) 0.0521(8) Uani 1 d . . 1 . . .
O22 O 0.2071(2) -0.2660(3) 0.0626(2) 0.0690(10) Uani 1 d . . 1 . . .
C21 C 0.0547(3) -0.3872(4) 0.0081(3) 0.0482(11) Uani 1 d . . 1 . . .
C22 C -0.0413(3) -0.3953(4) -0.0491(3) 0.0613(14) Uani 1 d . . 1 . . .
H22A H -0.0700 -0.3250 -0.0824 0.074 Uiso 1 calc . . 1 R . .
C23 C 0.0960(3) -0.4918(4) 0.0577(4) 0.0664(15) Uani 1 d . . 1 . . .
H23A H 0.1614 -0.4862 0.0973 0.080 Uiso 1 calc . . 1 R . .
C24 C 0.1152(3) -0.2653(4) 0.0162(3) 0.0476(11) Uani 1 d . . 1 . . .
N1 N 0.6172(4) 0.9228(4) 0.4524(3) 0.0690(12) Uani 1 d . . 1 . . .
N2 N 0.5297(3) 0.7903(3) 0.3588(3) 0.0599(10) Uani 1 d . . 1 . . .
C1 C 0.5868(4) 0.8041(5) 0.4371(4) 0.0779(17) Uani 1 d . . 1 . . .
H1A H 0.6034 0.7385 0.4764 0.093 Uiso 1 calc . . 1 R . .
C2 C 0.5781(6) 0.9884(5) 0.3813(4) 0.094(2) Uani 1 d . . 1 . U .
H2A H 0.5876 1.0752 0.3738 0.113 Uiso 1 calc . . 1 R . .
C3 C 0.5231(6) 0.9069(6) 0.3232(4) 0.101(2) Uani 1 d . . 1 . U .
H3A H 0.4866 0.9269 0.2679 0.121 Uiso 1 calc . . 1 R . .
C4 C 0.6824(6) 0.9807(7) 0.5312(4) 0.123(3) Uani 1 d . . 1 . . .
H4A H 0.7005 0.9167 0.5742 0.184 Uiso 1 calc . . 1 R . .
H4B H 0.6457 1.0489 0.5464 0.184 Uiso 1 calc . . 1 R . .
H4C H 0.7438 1.0141 0.5244 0.184 Uiso 1 calc . . 1 R . .
C5 C 0.4801(4) 0.6748(5) 0.3175(4) 0.0846(18) Uani 1 d . . 1 . U .
H5A H 0.4794 0.6767 0.2604 0.102 Uiso 1 calc . . 1 R . .
H5B H 0.5215 0.6020 0.3446 0.102 Uiso 1 calc . . 1 R . .
C6 C 0.3793(6) 0.6548(7) 0.3162(6) 0.136(3) Uani 1 d . . 1 D U .
H6A H 0.3517 0.5883 0.2749 0.163 Uiso 1 calc . . 1 R . .
H6B H 0.3864 0.6162 0.3696 0.163 Uiso 1 calc . . 1 R . .
C7 C 0.2988(8) 0.7463(9) 0.3019(7) 0.177(4) Uani 1 d . . 1 D U .
H7A H 0.2906 0.7874 0.2490 0.213 Uiso 1 calc . . 1 R . .
H7B H 0.3228 0.8117 0.3446 0.213 Uiso 1 calc . . 1 R . .
C8 C 0.1932(6) 0.7064(11) 0.3000(10) 0.218(7) Uani 1 d . . 1 . . .
H8A H 0.1561 0.6661 0.2470 0.261 Uiso 1 calc . . 1 R . .
H8B H 0.1987 0.6452 0.3441 0.261 Uiso 1 calc . . 1 R . .
C9 C 0.1417(11) 0.8143(13) 0.3107(8) 0.210(5) Uani 1 d . . 1 . U .
H9A H 0.0728 0.7917 0.3064 0.315 Uiso 1 calc . . 1 R . .
H9B H 0.1398 0.8762 0.2685 0.315 Uiso 1 calc . . 1 R . .
H9C H 0.1765 0.8504 0.3647 0.315 Uiso 1 calc . . 1 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 O11 2.202(3) . ?
Mn1 O11 2.202(3) 3 ?
Mn1 O13 2.129(2) 2_545 ?
Mn1 O13 2.129(2) 4_565 ?
Mn1 O21 2.151(3) . ?
Mn1 O21 2.151(3) 3 ?
Mn2 Br1 2.5514(6) . ?
Mn2 O11 2.487(3) 4_566 ?
Mn2 O12 2.141(3) 4_566 ?
Mn2 O14 2.046(3) . ?
Mn2 O22 2.090(3) 4_566 ?
O11 Mn2 2.487(3) 4_565 ?
O11 C17 1.251(4) . ?
O12 Mn2 2.141(3) 4_565 ?
O12 C17 1.254(4) . ?
O13 Mn1 2.129(2) 2 ?
O13 C18 1.240(4) . ?
O14 C18 1.252(4) . ?
C11 C12 1.378(5) . ?
C11 C16 1.375(5) . ?
C11 C17 1.496(5) . ?
C12 H12A 0.9300 . ?
C12 C13 1.379(6) . ?
C13 H13A 0.9300 . ?
C13 C14 1.368(6) . ?
C14 C15 1.386(5) . ?
C14 C18 1.516(5) . ?
C15 H15A 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16A 0.9300 . ?
O21 C24 1.238(5) . ?
O22 Mn2 2.090(3) 4_565 ?
O22 C24 1.248(5) . ?
C21 C22 1.359(6) . ?
C21 C23 1.380(6) . ?
C21 C24 1.503(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.381(6) 3_545 ?
C23 C22 1.381(6) 3_545 ?
C23 H23A 0.9300 . ?
N1 C1 1.305(6) . ?
N1 C2 1.336(7) . ?
N1 C4 1.471(7) . ?
N2 C1 1.310(7) . ?
N2 C3 1.348(6) . ?
N2 C5 1.446(6) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.331(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.403(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.423(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.508(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.378(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O11 Mn1 O11 180.0(2) 3 . ?
O13 Mn1 O11 88.96(11) 4_565 3 ?
O13 Mn1 O11 88.96(11) 2_545 . ?
O13 Mn1 O11 91.04(11) 4_565 . ?
O13 Mn1 O11 91.04(11) 2_545 3 ?
O13 Mn1 O13 180.00(11) 4_565 2_545 ?
O13 Mn1 O21 91.04(11) 4_565 3 ?
O13 Mn1 O21 88.96(11) 4_565 . ?
O13 Mn1 O21 91.04(11) 2_545 . ?
O13 Mn1 O21 88.96(11) 2_545 3 ?
O21 Mn1 O11 84.06(12) . . ?
O21 Mn1 O11 95.94(12) 3 . ?
O21 Mn1 O11 84.06(12) 3 3 ?
O21 Mn1 O11 95.94(12) . 3 ?
O21 Mn1 O21 180.00(18) . 3 ?
O11 Mn2 Br1 151.88(7) 4_566 . ?
O12 Mn2 Br1 98.59(7) 4_566 . ?
O12 Mn2 O11 55.46(9) 4_566 4_566 ?
O14 Mn2 Br1 104.11(8) . . ?
O14 Mn2 O11 92.11(11) . 4_566 ?
O14 Mn2 O12 99.79(12) . 4_566 ?
O14 Mn2 O22 133.06(13) . 4_566 ?
O22 Mn2 Br1 94.43(9) 4_566 . ?
O22 Mn2 O11 90.80(11) 4_566 4_566 ?
O22 Mn2 O12 119.79(14) 4_566 4_566 ?
Mn1 O11 Mn2 99.54(10) . 4_565 ?
C17 O11 Mn1 157.2(3) . . ?
C17 O11 Mn2 83.9(2) . 4_565 ?
C17 O12 Mn2 100.0(2) . 4_565 ?
C18 O13 Mn1 137.4(3) . 2 ?
C18 O14 Mn2 133.7(2) . . ?
C12 C11 C17 120.4(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 C17 120.0(3) . . ?
C11 C12 H12A 120.2 . . ?
C11 C12 C13 119.6(4) . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13A 119.3 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C18 121.1(3) . . ?
C15 C14 C18 119.6(3) . . ?
C14 C15 H15A 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15A 120.2 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
O11 C17 O12 120.6(3) . . ?
O11 C17 C11 120.2(3) . . ?
O12 C17 C11 119.2(3) . . ?
O13 C18 O14 126.4(3) . . ?
O13 C18 C14 117.1(3) . . ?
O14 C18 C14 116.5(3) . . ?
C24 O21 Mn1 135.8(3) . . ?
C24 O22 Mn2 107.8(3) . 4_565 ?
C22 C21 C23 119.5(4) . . ?
C22 C21 C24 119.8(4) . . ?
C23 C21 C24 120.7(4) . . ?
C21 C22 H22A 120.1 . . ?
C21 C22 C23 119.8(4) . 3_545 ?
C23 C22 H22A 120.1 3_545 . ?
C21 C23 C22 120.7(4) . 3_545 ?
C21 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 3_545 . ?
O21 C24 O22 122.7(4) . . ?
O21 C24 C21 119.3(4) . . ?
O22 C24 C21 118.0(4) . . ?
C1 N1 C2 107.5(5) . . ?
C1 N1 C4 128.9(5) . . ?
C2 N1 C4 123.6(5) . . ?
C1 N2 C3 106.6(4) . . ?
C1 N2 C5 127.7(5) . . ?
C3 N2 C5 125.7(5) . . ?
N1 C1 N2 110.4(5) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
N1 C2 H2A 126.2 . . ?
C3 C2 N1 107.6(5) . . ?
C3 C2 H2A 126.2 . . ?
N2 C3 H3A 126.1 . . ?
C2 C3 N2 107.9(5) . . ?
C2 C3 H3A 126.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 N2 115.9(5) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 105.2 . . ?
C5 C6 H6B 105.2 . . ?
H6A C6 H6B 106.0 . . ?
C7 C6 C5 128.2(8) . . ?
C7 C6 H6A 105.2 . . ?
C7 C6 H6B 105.2 . . ?
C6 C7 H7A 107.1 . . ?
C6 C7 H7B 107.1 . . ?
C6 C7 C8 121.0(9) . . ?
H7A C7 H7B 106.8 . . ?
C8 C7 H7A 107.1 . . ?
C8 C7 H7B 107.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.2(11) . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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 O11 C17 O12 -102.9(7) . . . . ?
Mn1 O11 C17 C11 80.2(8) . . . . ?
Mn1 O13 C18 O14 9.5(7) 2 . . . ?
Mn1 O13 C18 C14 -171.1(3) 2 . . . ?
Mn1 O21 C24 O22 -84.2(5) . . . . ?
Mn1 O21 C24 C21 97.5(5) . . . . ?
Mn2 O11 C17 O12 -2.8(4) 4_565 . . . ?
Mn2 O11 C17 C11 -179.7(3) 4_565 . . . ?
Mn2 O12 C17 O11 3.3(4) 4_565 . . . ?
Mn2 O12 C17 C11 -179.7(3) 4_565 . . . ?
Mn2 O14 C18 O13 -7.6(7) . . . . ?
Mn2 O14 C18 C14 173.0(3) . . . . ?
Mn2 O22 C24 O21 2.2(5) 4_565 . . . ?
Mn2 O22 C24 C21 -179.5(3) 4_565 . . . ?
Br1 Mn2 O14 C18 -167.6(4) . . . . ?
O11 Mn1 O11 Mn2 171.51(13) 3 . . 4_565 ?
O11 Mn1 O11 C17 -91.5(12) 3 . . . ?
O11 Mn1 O21 C24 47.3(4) . . . . ?
O11 Mn1 O21 C24 -132.7(4) 3 . . . ?
O11 Mn2 O14 C18 35.6(4) 4_566 . . . ?
O12 Mn2 O14 C18 90.9(4) 4_566 . . . ?
O13 Mn1 O11 Mn2 123.46(11) 2_545 . . 4_565 ?
O13 Mn1 O11 Mn2 -56.54(11) 4_565 . . 4_565 ?
O13 Mn1 O11 C17 -139.6(7) 2_545 . . . ?
O13 Mn1 O11 C17 40.4(7) 4_565 . . . ?
O13 Mn1 O21 C24 138.5(4) 4_565 . . . ?
O13 Mn1 O21 C24 -41.5(4) 2_545 . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C11 C16 C15 -0.9(7) . . . . ?
C12 C11 C17 O11 16.9(6) . . . . ?
C12 C11 C17 O12 -160.0(4) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C12 C13 C14 C18 179.9(5) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C13 C14 C18 O13 -8.5(6) . . . . ?
C13 C14 C18 O14 171.0(4) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C15 C14 C18 O13 173.2(4) . . . . ?
C15 C14 C18 O14 -7.4(6) . . . . ?
C16 C11 C12 C13 -0.2(8) . . . . ?
C16 C11 C17 O11 -164.2(4) . . . . ?
C16 C11 C17 O12 18.8(6) . . . . ?
C17 C11 C12 C13 178.7(5) . . . . ?
C17 C11 C16 C15 -179.8(4) . . . . ?
C18 C14 C15 C16 179.0(4) . . . . ?
O21 Mn1 O11 Mn2 32.30(11) . . . 4_565 ?
O21 Mn1 O11 Mn2 -147.70(11) 3 . . 4_565 ?
O21 Mn1 O11 C17 -50.7(7) 3 . . . ?
O21 Mn1 O11 C17 129.3(7) . . . . ?
O21 Mn1 O21 C24 43(100) 3 . . . ?
O22 Mn2 O14 C18 -57.5(4) 4_566 . . . ?
C22 C21 C23 C22 0.6(9) . . . 3_545 ?
C22 C21 C24 O21 6.4(7) . . . . ?
C22 C21 C24 O22 -172.0(5) . . . . ?
C23 C21 C22 C23 -0.6(9) . . . 3_545 ?
C23 C21 C24 O21 -174.3(4) . . . . ?
C23 C21 C24 O22 7.3(7) . . . . ?
C24 C21 C22 C23 178.7(5) . . . 3_545 ?
C24 C21 C23 C22 -178.7(5) . . . 3_545 ?
N1 C2 C3 N2 -0.8(9) . . . . ?
N2 C5 C6 C7 41.3(15) . . . . ?
C1 N1 C2 C3 0.4(8) . . . . ?
C1 N2 C3 C2 0.8(8) . . . . ?
C1 N2 C5 C6 91.5(9) . . . . ?
C2 N1 C1 N2 0.1(7) . . . . ?
C3 N2 C1 N1 -0.6(7) . . . . ?
C3 N2 C5 C6 -86.6(9) . . . . ?
C4 N1 C1 N2 -179.6(6) . . . . ?
C4 N1 C2 C3 -179.8(7) . . . . ?
C5 N2 C1 N1 -179.0(5) . . . . ?
C5 N2 C3 C2 179.3(6) . . . . ?
C5 C6 C7 C8 177.9(11) . . . . ?
C6 C7 C8 C9 162.0(12) . . . . ?

_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_14_CCDC3
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mcz
_database_code_depnum_ccdc_archive 'CCDC 1558381'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C48 H24 Cl4 Mn6 O24), 2(C8 H15 N2)'
_chemical_formula_sum            'C40 H42 Cl2 Mn3 N4 O12'
_chemical_formula_weight         1006.50
_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'
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.5591(3)
_cell_length_b                   10.4987(2)
_cell_length_c                   16.6622(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.430(3)
_cell_angle_gamma                90.00
_cell_volume                     2222.72(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5730
_cell_measurement_theta_min      3.7430
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3291
_reflns_number_total             3882
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 C6, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.27682(3) 0.91283(4) 0.05825(2) 0.02492(17) Uani 1 d . . 1 . . .
Mn2 Mn 0.0000 1.0000 0.0000 0.02311(19) Uani 1 d . . 2 S T P
Cl1 Cl 0.45138(6) 0.83453(8) 0.08626(6) 0.0489(3) Uani 1 d . . 1 . . .
O11 O 0.24511(16) 1.0452(2) -0.03618(15) 0.0444(6) Uani 1 d . . 1 . . .
O12 O 0.07882(18) 1.1090(2) -0.06764(17) 0.0483(6) Uani 1 d . . 1 . . .
O13 O 0.31049(17) 1.4645(2) -0.33268(15) 0.0492(6) Uani 1 d . . 1 . . .
O14 O 0.14264(17) 1.5051(2) -0.38492(14) 0.0407(5) Uani 1 d . . 1 . . .
C11 C 0.1769(2) 1.1948(3) -0.14666(19) 0.0344(7) Uani 1 d . . 1 . . .
C12 C 0.2679(2) 1.1899(3) -0.1664(2) 0.0372(7) Uani 1 d . . 1 . . .
H12A H 0.3202 1.1311 -0.1392 0.045 Uiso 1 calc . . 1 R . .
C13 C 0.2809(2) 1.2724(3) -0.2264(2) 0.0402(7) Uani 1 d . . 1 . . .
H13A H 0.3429 1.2704 -0.2384 0.048 Uiso 1 calc . . 1 R . .
C14 C 0.2026(2) 1.3580(3) -0.26868(18) 0.0329(6) Uani 1 d . . 1 . . .
C15 C 0.1115(2) 1.3617(3) -0.2502(2) 0.0451(8) Uani 1 d . . 1 . . .
H15A H 0.0581 1.4182 -0.2792 0.054 Uiso 1 calc . . 1 R . .
C16 C 0.0988(2) 1.2816(4) -0.1885(2) 0.0462(8) Uani 1 d . . 1 . . .
H16A H 0.0378 1.2861 -0.1751 0.055 Uiso 1 calc . . 1 R . .
C17 C 0.1644(2) 1.1089(3) -0.07879(19) 0.0339(7) Uani 1 d . . 1 . . .
C18 C 0.2184(2) 1.4476(3) -0.33318(18) 0.0334(7) Uani 1 d . . 1 . . .
O21 O -0.06241(19) 1.17071(18) 0.03508(15) 0.0438(6) Uani 1 d . . 1 . . .
O22 O -0.20785(18) 1.2637(2) -0.04861(19) 0.0557(7) Uani 1 d . . 1 . . .
C21 C -0.0534(2) 1.3869(3) -0.0033(2) 0.0412(8) Uani 1 d . . 1 . . .
C22 C 0.0474(3) 1.4012(3) 0.0546(3) 0.0554(10) Uani 1 d . . 1 . . .
H22A H 0.0793 1.3348 0.0914 0.066 Uiso 1 calc . . 1 R . .
C23 C -0.1006(3) 1.4863(3) -0.0577(3) 0.0583(11) Uani 1 d . . 1 . . .
H23A H -0.1687 1.4770 -0.0966 0.070 Uiso 1 calc . . 1 R . .
C24 C -0.1116(2) 1.2650(3) -0.0059(2) 0.0409(7) Uani 1 d . . 1 . . .
N1 N -0.6142(3) 1.0719(3) -0.4591(2) 0.0572(8) Uani 1 d . . 1 . . .
N2 N -0.5247(2) 1.2085(3) -0.3670(2) 0.0508(7) Uani 1 d . . 1 . . .
C1 C -0.5824(3) 1.1905(4) -0.4472(3) 0.0641(11) Uani 1 d . . 1 . . .
H1A H -0.5986 1.2527 -0.4896 0.077 Uiso 1 calc . . 1 R . .
C2 C -0.5759(4) 1.0125(4) -0.3827(3) 0.0716(13) Uani 1 d . . 1 . . .
H2A H -0.5869 0.9277 -0.3720 0.086 Uiso 1 calc . . 1 R . .
C3 C -0.5201(4) 1.0965(4) -0.3257(3) 0.0740(13) Uani 1 d . . 1 . . .
H3A H -0.4843 1.0813 -0.2678 0.089 Uiso 1 calc . . 1 R . .
C4 C -0.6816(5) 1.0146(6) -0.5386(3) 0.0974(18) Uani 1 d . . 1 . . .
H4A H -0.6986 1.0769 -0.5836 0.146 Uiso 1 calc . . 1 R . .
H4B H -0.7451 0.9847 -0.5318 0.146 Uiso 1 calc . . 1 R . .
H4C H -0.6456 0.9443 -0.5529 0.146 Uiso 1 calc . . 1 R . .
C5 C -0.4732(3) 1.3289(4) -0.3290(4) 0.0783(14) Uani 1 d . . 1 . U .
H5A H -0.4956 1.3945 -0.3726 0.094 Uiso 1 calc . . 1 R . .
H5B H -0.4992 1.3526 -0.2837 0.094 Uiso 1 calc . . 1 R . .
C6 C -0.3627(5) 1.3300(6) -0.2949(5) 0.1105(19) Uani 1 d . . 1 D U .
H6A H -0.3438 1.4189 -0.2962 0.133 Uiso 1 calc . . 1 R . .
H6B H -0.3456 1.3093 -0.2348 0.133 Uiso 1 calc . . 1 R . .
C7 C -0.2891(6) 1.2639(8) -0.3192(6) 0.146(3) Uani 1 d . . 1 D U .
H7A H -0.3111 1.2745 -0.3807 0.175 Uiso 1 calc . . 1 R . .
H7B H -0.3005 1.1748 -0.3097 0.175 Uiso 1 calc . . 1 R . .
C8 C -0.1790(4) 1.2795(9) -0.2888(5) 0.137(3) Uani 1 d . . 1 . U .
H8A H -0.1484 1.2200 -0.3171 0.206 Uiso 1 calc . . 1 R . .
H8B H -0.1514 1.2645 -0.2281 0.206 Uiso 1 calc . . 1 R . .
H8C H -0.1621 1.3648 -0.3004 0.206 Uiso 1 calc . . 1 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 Cl1 2.3926(8) . ?
Mn1 O11 2.030(2) . ?
Mn1 O13 2.143(2) 4_586 ?
Mn1 O14 2.480(2) 4_586 ?
Mn1 O22 2.057(2) 3_575 ?
Mn2 O12 2.136(2) . ?
Mn2 O12 2.136(2) 3_575 ?
Mn2 O14 2.198(2) 4_586 ?
Mn2 O14 2.198(2) 2_544 ?
Mn2 O21 2.148(2) 3_575 ?
Mn2 O21 2.148(2) . ?
O11 C17 1.267(4) . ?
O12 C17 1.238(4) . ?
O13 Mn1 2.143(2) 4_585 ?
O13 C18 1.258(4) . ?
O14 Mn1 2.480(2) 4_585 ?
O14 Mn2 2.198(2) 2_554 ?
O14 C18 1.243(4) . ?
C11 C12 1.385(4) . ?
C11 C16 1.387(4) . ?
C11 C17 1.501(4) . ?
C12 H12A 0.9300 . ?
C12 C13 1.379(4) . ?
C13 H13A 0.9300 . ?
C13 C14 1.382(4) . ?
C14 C15 1.374(4) . ?
C14 C18 1.499(4) . ?
C15 H15A 0.9300 . ?
C15 C16 1.383(4) . ?
C16 H16A 0.9300 . ?
O21 C24 1.254(4) . ?
O22 Mn1 2.057(2) 3_575 ?
O22 C24 1.249(4) . ?
C21 C22 1.378(5) . ?
C21 C23 1.384(5) . ?
C21 C24 1.497(4) . ?
C22 H22A 0.9300 . ?
C22 C23 1.376(5) 3_585 ?
C23 C22 1.376(5) 3_585 ?
C23 H23A 0.9300 . ?
N1 C1 1.310(5) . ?
N1 C2 1.349(5) . ?
N1 C4 1.451(6) . ?
N2 C1 1.305(5) . ?
N2 C3 1.354(5) . ?
N2 C5 1.476(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.323(6) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.405(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.387(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.409(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
Cl1 Mn1 O14 148.48(6) . 4_586 ?
O11 Mn1 Cl1 108.29(6) . . ?
O11 Mn1 O13 99.82(11) . 4_586 ?
O11 Mn1 O14 94.18(8) . 4_586 ?
O11 Mn1 O22 126.08(11) . 3_575 ?
O13 Mn1 Cl1 97.92(6) 4_586 . ?
O13 Mn1 O14 55.59(7) 4_586 4_586 ?
O22 Mn1 Cl1 95.59(7) 3_575 . ?
O22 Mn1 O13 124.36(11) 3_575 4_586 ?
O22 Mn1 O14 88.21(9) 3_575 4_586 ?
O12 Mn2 O12 180.0 . 3_575 ?
O12 Mn2 O14 91.34(10) 3_575 2_544 ?
O12 Mn2 O14 88.66(9) . 2_544 ?
O12 Mn2 O14 88.66(9) 3_575 4_586 ?
O12 Mn2 O14 91.34(9) . 4_586 ?
O12 Mn2 O21 89.22(9) 3_575 . ?
O12 Mn2 O21 89.22(9) . 3_575 ?
O12 Mn2 O21 90.78(9) 3_575 3_575 ?
O12 Mn2 O21 90.78(9) . . ?
O14 Mn2 O14 180.00(11) 2_544 4_586 ?
O21 Mn2 O14 95.35(9) . 4_586 ?
O21 Mn2 O14 84.65(9) . 2_544 ?
O21 Mn2 O14 95.35(9) 3_575 2_544 ?
O21 Mn2 O14 84.65(9) 3_575 4_586 ?
O21 Mn2 O21 180.00(12) 3_575 . ?
C17 O11 Mn1 134.69(19) . . ?
C17 O12 Mn2 138.3(2) . . ?
C18 O13 Mn1 99.33(17) . 4_585 ?
Mn2 O14 Mn1 102.41(8) 2_554 4_585 ?
C18 O14 Mn1 83.96(17) . 4_585 ?
C18 O14 Mn2 148.8(2) . 2_554 ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C17 120.1(3) . . ?
C16 C11 C17 120.4(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 H13A 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C18 119.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 C18 120.5(3) . . ?
C14 C15 H15A 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
O11 C17 C11 115.9(3) . . ?
O12 C17 O11 126.0(3) . . ?
O12 C17 C11 118.1(3) . . ?
O13 C18 C14 118.3(2) . . ?
O14 C18 O13 120.9(3) . . ?
O14 C18 C14 120.8(3) . . ?
C24 O21 Mn2 134.0(2) . . ?
C24 O22 Mn1 114.2(2) . 3_575 ?
C22 C21 C23 119.7(3) . . ?
C22 C21 C24 119.9(3) . . ?
C23 C21 C24 120.4(3) . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 C23 119.9(3) . 3_585 ?
C23 C22 H22A 120.0 3_585 . ?
C21 C23 H23A 119.8 . . ?
C22 C23 C21 120.4(3) 3_585 . ?
C22 C23 H23A 119.8 3_585 . ?
O21 C24 O22 123.6(3) . . ?
O21 C24 C21 118.9(3) . . ?
O22 C24 C21 117.5(3) . . ?
C1 N1 C2 107.4(3) . . ?
C1 N1 C4 127.0(4) . . ?
C2 N1 C4 125.6(4) . . ?
C1 N2 C3 107.4(3) . . ?
C1 N2 C5 126.1(4) . . ?
C3 N2 C5 126.5(4) . . ?
N1 C1 H1A 125.0 . . ?
N2 C1 N1 109.9(3) . . ?
N2 C1 H1A 125.0 . . ?
N1 C2 H2A 126.1 . . ?
C3 C2 N1 107.7(4) . . ?
C3 C2 H2A 126.1 . . ?
N2 C3 H3A 126.3 . . ?
C2 C3 N2 107.5(4) . . ?
C2 C3 H3A 126.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.0 . . ?
N2 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 N2 117.3(4) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 104.6 . . ?
C5 C6 H6B 104.6 . . ?
H6A C6 H6B 105.7 . . ?
C7 C6 C5 130.7(6) . . ?
C7 C6 H6A 104.6 . . ?
C7 C6 H6B 104.6 . . ?
C6 C7 H7A 105.3 . . ?
C6 C7 H7B 105.3 . . ?
C6 C7 C8 128.1(7) . . ?
H7A C7 H7B 106.0 . . ?
C8 C7 H7A 105.3 . . ?
C8 C7 H7B 105.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 O11 C17 O12 4.6(6) . . . . ?
Mn1 O11 C17 C11 -177.7(2) . . . . ?
Mn1 O13 C18 O14 -4.8(3) 4_585 . . . ?
Mn1 O13 C18 C14 176.3(2) 4_585 . . . ?
Mn1 O14 C18 O13 4.1(3) 4_585 . . . ?
Mn1 O14 C18 C14 -177.0(3) 4_585 . . . ?
Mn1 O22 C24 O21 -6.9(4) 3_575 . . . ?
Mn1 O22 C24 C21 174.0(2) 3_575 . . . ?
Mn2 O12 C17 O11 -13.1(6) . . . . ?
Mn2 O12 C17 C11 169.2(2) . . . . ?
Mn2 O14 C18 O13 108.2(4) 2_554 . . . ?
Mn2 O14 C18 C14 -73.0(5) 2_554 . . . ?
Mn2 O21 C24 O22 78.8(4) . . . . ?
Mn2 O21 C24 C21 -102.1(3) . . . . ?
Cl1 Mn1 O11 C17 174.4(3) . . . . ?
O12 Mn2 O12 C17 60(12) 3_575 . . . ?
O12 Mn2 O21 C24 51.2(3) . . . . ?
O12 Mn2 O21 C24 -128.8(3) 3_575 . . . ?
O13 Mn1 O11 C17 -83.8(3) 4_586 . . . ?
O14 Mn1 O11 C17 -28.0(3) 4_586 . . . ?
O14 Mn2 O12 C17 44.8(4) 4_586 . . . ?
O14 Mn2 O12 C17 -135.2(4) 2_544 . . . ?
O14 Mn2 O21 C24 142.6(3) 4_586 . . . ?
O14 Mn2 O21 C24 -37.4(3) 2_544 . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C12 C11 C17 O11 7.6(4) . . . . ?
C12 C11 C17 O12 -174.5(3) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C18 179.5(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C13 C14 C18 O13 -16.9(5) . . . . ?
C13 C14 C18 O14 164.2(3) . . . . ?
C14 C15 C16 C11 -1.7(5) . . . . ?
C15 C14 C18 O13 162.0(3) . . . . ?
C15 C14 C18 O14 -16.9(5) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?
C16 C11 C17 O11 -170.8(3) . . . . ?
C16 C11 C17 O12 7.1(5) . . . . ?
C17 C11 C12 C13 -177.4(3) . . . . ?
C17 C11 C16 C15 179.1(3) . . . . ?
C18 C14 C15 C16 -177.9(3) . . . . ?
O21 Mn2 O12 C17 140.1(4) . . . . ?
O21 Mn2 O12 C17 -39.9(4) 3_575 . . . ?
O21 Mn2 O21 C24 47.1(4) 3_575 . . . ?
O22 Mn1 O11 C17 62.8(3) 3_575 . . . ?
C22 C21 C23 C22 0.3(7) . . . 3_585 ?
C22 C21 C24 O21 -10.9(5) . . . . ?
C22 C21 C24 O22 168.2(4) . . . . ?
C23 C21 C22 C23 -0.3(7) . . . 3_585 ?
C23 C21 C24 O21 170.0(4) . . . . ?
C23 C21 C24 O22 -10.9(5) . . . . ?
C24 C21 C22 C23 -179.4(4) . . . 3_585 ?
C24 C21 C23 C22 179.3(4) . . . 3_585 ?
N1 C2 C3 N2 0.5(6) . . . . ?
N2 C5 C6 C7 31.8(12) . . . . ?
C1 N1 C2 C3 -0.8(5) . . . . ?
C1 N2 C3 C2 0.0(6) . . . . ?
C1 N2 C5 C6 -116.4(6) . . . . ?
C2 N1 C1 N2 0.9(5) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C3 N2 C5 C6 63.0(7) . . . . ?
C4 N1 C1 N2 178.6(5) . . . . ?
C4 N1 C2 C3 -178.6(5) . . . . ?
C5 N2 C1 N1 178.9(4) . . . . ?
C5 N2 C3 C2 -179.4(4) . . . . ?
C5 C6 C7 C8 172.0(8) . . . . ?

_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_12
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mk5
_database_code_depnum_ccdc_archive 'CCDC 1558387'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C84 H60 Mn4 O30), C7 H7 N3, C6 H8 N3'
_chemical_formula_sum            'C55 H45 Mn2 N6 O15'
_chemical_formula_weight         1139.85
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   18.1886(10)
_cell_length_b                   21.2528(9)
_cell_length_c                   16.2865(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.757(5)
_cell_angle_gamma                90.00
_cell_volume                     5519.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4830
_cell_measurement_theta_min      3.4880
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26303
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.09
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3790
_reflns_number_total             4974
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1521P)²+11.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C46-C47
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 N1, C4
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 N41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N41) \\sim Ueq, Uanis(N42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
5. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H45a(0.5) H45b(0.5)
 H46a(0.5) H46b(0.5)
6.a Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2W)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C1(H1), C41(H41)
6.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.112256(12) 0.239964(13) 0.014334(13) 0.02842(7) Uani 1 1 d . . .
O11 O -0.11049(6) 0.18759(7) -0.12527(7) 0.0443(4) Uani 1 1 d . . .
O12 O 0.02242(6) 0.18084(7) -0.09492(7) 0.0436(4) Uani 1 1 d . . .
C11 C -0.08462(9) 0.16741(8) -0.25093(10) 0.0314(5) Uani 1 1 d . . .
C12 C -0.16947(10) 0.15901(11) -0.31278(11) 0.0445(6) Uani 1 1 d . . .
H12 H -0.2078 0.1578 -0.2904 0.053 Uiso 1 1 calc R . .
C13 C -0.19674(10) 0.15245(12) -0.40730(11) 0.0493(6) Uani 1 1 d . . .
H13 H -0.2535 0.1462 -0.4479 0.059 Uiso 1 1 calc R . .
C14 C -0.14177(9) 0.15490(9) -0.44290(10) 0.0370(5) Uani 1 1 d . . .
C15 C -0.05685(10) 0.16172(11) -0.38008(11) 0.0463(6) Uani 1 1 d . . .
H15 H -0.0183 0.1623 -0.4022 0.056 Uiso 1 1 calc R . .
C16 C -0.02921(9) 0.16767(10) -0.28572(10) 0.0410(5) Uani 1 1 d . . .
H16 H 0.0279 0.1719 -0.2448 0.049 Uiso 1 1 calc R . .
C17 C -0.05557(9) 0.17942(8) -0.14890(10) 0.0332(5) Uani 1 1 d . . .
O21 O -0.30773(8) 0.19130(7) -0.88968(8) 0.0523(4) Uani 1 1 d . . .
O22 O -0.19744(7) 0.13433(9) -0.86466(8) 0.0646(5) Uani 1 1 d . . .
C21 C -0.22122(9) 0.15573(9) -0.73674(10) 0.0367(5) Uani 1 1 d . . .
C22 C -0.26771(10) 0.18579(9) -0.70258(11) 0.0379(5) Uani 1 1 d . . .
H22 H -0.3161 0.2073 -0.7436 0.045 Uiso 1 1 calc R . .
C23 C -0.24355(10) 0.18460(9) -0.60754(11) 0.0390(5) Uani 1 1 d . . .
H23 H -0.2755 0.2055 -0.5855 0.047 Uiso 1 1 calc R . .
C24 C -0.17142(9) 0.15198(10) -0.54521(10) 0.0381(5) Uani 1 1 d . . .
C25 C -0.12783(9) 0.11842(11) -0.58154(11) 0.0467(6) Uani 1 1 d . . .
H25 H -0.0815 0.0945 -0.5415 0.056 Uiso 1 1 calc R . .
C26 C -0.15204(10) 0.12010(11) -0.67550(11) 0.0483(6) Uani 1 1 d . . .
H26 H -0.1221 0.0973 -0.6984 0.058 Uiso 1 1 calc R . .
C27 C -0.24352(9) 0.16135(10) -0.83838(10) 0.0396(5) Uani 1 1 d . . .
O31 O 0.11089(6) 0.29384(7) -0.10359(7) 0.0405(4) Uani 1 1 d . . .
O32 O -0.01015(7) 0.34460(7) -0.15499(7) 0.0527(4) Uani 1 1 d . . .
C31 C 0.03603(9) 0.32161(9) -0.26523(10) 0.0371(5) Uani 1 1 d . . .
C32 C 0.09735(9) 0.30088(10) -0.28509(10) 0.0429(6) Uani 1 1 d . . .
H32 H 0.1484 0.2871 -0.2368 0.051 Uiso 1 1 calc R . .
C33 C 0.08375(9) 0.30039(11) -0.37657(11) 0.0473(6) Uani 1 1 d . . .
H33 H 0.1267 0.2873 -0.3882 0.057 Uiso 1 1 calc R . .
C34 C 0.00790(9) 0.31886(11) -0.45109(10) 0.0425(6) Uani 1 1 d . . .
C35 C -0.05349(9) 0.34027(12) -0.42927(11) 0.0500(6) Uani 1 1 d . . .
H35 H -0.1048 0.3539 -0.4773 0.060 Uiso 1 1 calc R . .
C36 C -0.03956(10) 0.34161(11) -0.33868(10) 0.0469(6) Uani 1 1 d . . .
H36 H -0.0815 0.3562 -0.3264 0.056 Uiso 1 1 calc R . .
C37 C 0.04640(9) 0.32022(9) -0.16746(10) 0.0364(5) Uani 1 1 d . . .
N1 N 0.12452(14) 0.46978(16) 0.03898(16) 0.1197(10) Uani 1 1 d U . .
N2 N 0.10414(15) 0.5000 0.15178(19) 0.0621(9) Uani 1 2 d S . .
C1 C 0.11134(15) 0.44931(14) 0.10747(19) 0.0810(8) Uani 1 1 d U . .
H1 H 0.1077 0.4075 0.1221 0.097 Uiso 1 1 calc R . .
C4 C 0.1409(3) 0.4474(3) -0.0307(3) 0.193(2) Uani 1 1 d U . .
C5 C 0.0953(2) 0.5000 0.2365(3) 0.0882(15) Uani 1 2 d S . .
C6 C 0.1813(3) 0.5000 0.3237(3) 0.0953(17) Uani 1 2 d S . .
H6A H 0.2123 0.4631 0.3227 0.114 Uiso 0.50 1 calc PR . .
H6B H 0.2123 0.5369 0.3227 0.114 Uiso 0.50 1 calc PR . .
C7 C 0.1751(3) 0.5000 0.4152(3) 0.128(2) Uani 1 2 d S . .
H7A H 0.1204 0.5140 0.4020 0.192 Uiso 0.50 1 calc PR A -1
H7B H 0.2167 0.5279 0.4598 0.192 Uiso 0.50 1 calc PR A -1
H7C H 0.1845 0.4582 0.4405 0.192 Uiso 0.50 1 calc PR A -1
N41 N 0.3477(2) -0.5340(3) 0.9244(3) 0.223(2) Uani 1 1 d U . .
N42 N 0.4026(5) -0.5000 1.0821(6) 0.235(2) Uani 1 2 d SU . .
C41 C 0.3890(4) -0.5461(4) 1.0123(4) 0.235(3) Uani 1 1 d U . .
H41 H 0.4109 -0.5863 1.0313 0.282 Uiso 1 1 calc R . .
C44 C 0.2843(8) -0.5000 0.8345(8) 0.294(3) Uani 1 2 d SU . .
H44A H 0.2944 -0.5000 0.7812 0.353 Uiso 1 2 calc SR . .
H44B H 0.2257 -0.5000 0.8193 0.353 Uiso 1 2 calc SR . .
C45 C 0.3739(7) -0.5000 1.1602(7) 0.279(3) Uani 1 2 d SU . .
H45A H 0.3445 -0.5378 1.1616 0.335 Uiso 0.50 1 calc PR . .
H45B H 0.3445 -0.4622 1.1616 0.335 Uiso 0.50 1 calc PR . .
C46 C 0.4747(8) -0.5000 1.2346(5) 0.329(3) Uani 1 2 d SDU . .
H46A H 0.4975 -0.5365 1.2188 0.395 Uiso 0.50 1 calc PR . .
H46B H 0.4975 -0.4635 1.2188 0.395 Uiso 0.50 1 calc PR . .
C47 C 0.5160(8) -0.5000 1.3448(5) 0.3111(18) Uani 1 2 d SDU . .
O1W O 0.21518(6) 0.18238(6) 0.02418(7) 0.0374(3) Uani 1 1 d . . .
H1WA H 0.2616 0.2013 0.0573 0.056 Uiso 1 1 d R . .
H1WB H 0.2089 0.1761 -0.0305 0.056 Uiso 1 1 d R . .
O2W O 0.0000 0.29698(8) 0.0000 0.0320(4) Uani 1 2 d S . .
H2W H 0.0079 0.3228 0.0424 0.057(6) 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 O11 2.1356(13) 2 ?
Mn1 O12 2.1488(11) . ?
Mn1 O21 2.1230(13) 8_556 ?
Mn1 O31 2.2258(13) . ?
Mn1 O1W 2.1770(12) . ?
Mn1 O2W 2.2876(10) . ?
O11 Mn1 2.1356(13) 2 ?
O11 C17 1.243(2) . ?
O12 C17 1.2595(16) . ?
C11 C12 1.3902(19) . ?
C11 C16 1.373(3) . ?
C11 C17 1.504(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 C15 1.390(2) . ?
C14 C24 1.485(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(2) . ?
C16 H16 0.9300 . ?
O21 Mn1 2.1230(13) 8_454 ?
O21 C27 1.236(2) . ?
O22 C27 1.249(3) . ?
C21 C22 1.373(3) . ?
C21 C26 1.394(2) . ?
C21 C27 1.508(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(2) . ?
C24 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(2) . ?
C26 H26 0.9300 . ?
O31 C37 1.2643(17) . ?
O32 C37 1.252(2) . ?
C31 C32 1.375(3) . ?
C31 C36 1.385(2) . ?
C31 C37 1.511(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(2) . ?
C34 C34 1.477(3) 2_554 ?
C34 C35 1.401(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(3) . ?
C36 H36 0.9300 . ?
N1 N1 1.284(7) 6_565 ?
N1 C1 1.322(4) . ?
N1 C4 1.389(6) . ?
N2 C1 1.338(4) . ?
N2 C1 1.338(4) 6_565 ?
N2 C5 1.464(6) . ?
C1 H1 0.9300 . ?
C5 C6 1.525(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.547(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N41 N41 1.447(12) 6_545 ?
N41 C41 1.282(7) . ?
N41 C44 1.541(10) . ?
N42 C41 1.429(10) 6_545 ?
N42 C41 1.429(10) . ?
N42 C45 1.591(16) . ?
C41 H41 0.9300 . ?
C44 N41 1.541(10) 6_545 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.642(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.578(10) . ?
O1W H1WA 0.8523 . ?
O1W H1WB 0.8524 . ?
O2W Mn1 2.2876(10) 2 ?
O2W H2W 0.8387 . ?

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
O11 Mn1 O12 94.64(5) 2 . ?
O11 Mn1 O21 91.13(5) 2 8_556 ?
O11 Mn1 O31 178.60(4) 2 . ?
O11 Mn1 O1W 90.41(5) 2 . ?
O11 Mn1 O2W 89.22(4) 2 . ?
O12 Mn1 O31 84.14(5) . . ?
O12 Mn1 O1W 90.95(5) . . ?
O12 Mn1 O2W 86.53(4) . . ?
O21 Mn1 O12 172.29(5) 8_556 . ?
O21 Mn1 O31 90.03(5) 8_556 . ?
O21 Mn1 O1W 94.13(5) 8_556 . ?
O21 Mn1 O2W 88.43(5) 8_556 . ?
O31 Mn1 O2W 90.03(4) . . ?
O1W Mn1 O31 90.28(5) . . ?
O1W Mn1 O2W 177.42(4) . . ?
C17 O11 Mn1 132.53(10) . 2 ?
C17 O12 Mn1 138.11(13) . . ?
C12 C11 C17 120.00(16) . . ?
C16 C11 C12 118.73(15) . . ?
C16 C11 C17 121.19(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.98(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.49(14) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.95(15) . . ?
C13 C14 C24 121.69(13) . . ?
C15 C14 C24 120.35(17) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.79(18) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.99(13) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O11 C17 O12 125.69(14) . . ?
O11 C17 C11 117.28(12) . . ?
O12 C17 C11 117.03(16) . . ?
C27 O21 Mn1 160.38(15) . 8_454 ?
C22 C21 C26 118.85(16) . . ?
C22 C21 C27 121.02(14) . . ?
C26 C21 C27 120.13(17) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.06(14) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.08(18) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C14 120.12(17) . . ?
C25 C24 C14 121.63(14) . . ?
C25 C24 C23 118.24(15) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.14(16) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.40(19) . . ?
C25 C26 H26 119.8 . . ?
O21 C27 O22 125.21(16) . . ?
O21 C27 C21 116.77(17) . . ?
O22 C27 C21 117.99(14) . . ?
C37 O31 Mn1 123.97(12) . . ?
C32 C31 C36 118.40(16) . . ?
C32 C31 C37 122.53(13) . . ?
C36 C31 C37 118.99(16) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.61(14) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.76(18) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C34 122.7(2) . 2_554 ?
C33 C34 C35 116.69(16) . . ?
C35 C34 C34 120.57(15) . 2_554 ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.48(14) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.01(18) . . ?
C35 C36 H36 119.5 . . ?
O31 C37 C31 118.14(16) . . ?
O32 C37 O31 124.01(16) . . ?
O32 C37 C31 117.84(13) . . ?
N1 N1 C1 109.21(19) 6_565 . ?
N1 N1 C4 110.1(3) 6_565 . ?
C1 N1 C4 140.7(4) . . ?
C1 N2 C1 107.3(4) 6_565 . ?
C1 N2 C5 126.30(18) 6_565 . ?
C1 N2 C5 126.30(18) . . ?
N1 C1 N2 107.1(3) . . ?
N1 C1 H1 126.4 . . ?
N2 C1 H1 126.4 . . ?
N2 C5 C6 110.4(4) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.3(4) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
N41 N41 C44 62.0(3) 6_545 . ?
C41 N41 N41 101.6(4) . 6_545 ?
C41 N41 C44 157.4(8) . . ?
C41 N42 C41 86.6(8) . 6_545 ?
C41 N42 C45 129.6(5) . . ?
C41 N42 C45 129.6(5) 6_545 . ?
N41 C41 N42 122.3(7) . . ?
N41 C41 H41 118.9 . . ?
N42 C41 H41 118.9 . . ?
N41 C44 N41 56.0(5) 6_545 . ?
N41 C44 H44A 118.2 6_545 . ?
N41 C44 H44A 118.2 . . ?
N41 C44 H44B 118.2 6_545 . ?
N41 C44 H44B 118.2 . . ?
H44A C44 H44B 115.4 . . ?
N42 C45 H45A 114.5 . . ?
N42 C45 H45B 114.5 . . ?
N42 C45 C46 84.8(8) . . ?
H45A C45 H45B 111.6 . . ?
C46 C45 H45A 114.5 . . ?
C46 C45 H45B 114.5 . . ?
C45 C46 H46A 105.8 . . ?
C45 C46 H46B 105.8 . . ?
H46A C46 H46B 106.2 . . ?
C47 C46 C45 126.2(12) . . ?
C47 C46 H46A 105.8 . . ?
C47 C46 H46B 105.8 . . ?
Mn1 O1W H1WA 109.6 . . ?
Mn1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.3 . . ?
Mn1 O2W Mn1 116.03(8) . 2 ?
Mn1 O2W H2W 102.8 2 . ?
Mn1 O2W H2W 118.1 . . ?

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 O11 C17 O12 28.3(3) 2 . . . ?
Mn1 O11 C17 C11 -151.10(12) 2 . . . ?
Mn1 O12 C17 O11 -47.2(3) . . . . ?
Mn1 O12 C17 C11 132.14(16) . . . . ?
Mn1 O21 C27 O22 -58.4(5) 8_454 . . . ?
Mn1 O21 C27 C21 123.6(4) 8_454 . . . ?
Mn1 O31 C37 O32 33.9(3) . . . . ?
Mn1 O31 C37 C31 -145.10(13) . . . . ?
O11 Mn1 O12 C17 94.10(18) 2 . . . ?
O11 Mn1 O31 C37 32(2) 2 . . . ?
O11 Mn1 O2W Mn1 -51.46(3) 2 . . 2 ?
O12 Mn1 O31 C37 61.01(14) . . . . ?
O12 Mn1 O2W Mn1 43.23(4) . . . 2 ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C11 C16 C15 2.0(3) . . . . ?
C12 C11 C17 O11 -7.0(3) . . . . ?
C12 C11 C17 O12 173.60(18) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C12 C13 C14 C24 -176.0(2) . . . . ?
C13 C14 C15 C16 -1.9(3) . . . . ?
C13 C14 C24 C23 40.8(3) . . . . ?
C13 C14 C24 C25 -140.8(2) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C14 C24 C25 C26 -174.77(19) . . . . ?
C15 C14 C24 C23 -137.7(2) . . . . ?
C15 C14 C24 C25 40.7(3) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C16 C11 C17 O11 169.69(18) . . . . ?
C16 C11 C17 O12 -9.7(3) . . . . ?
C17 C11 C12 C13 175.40(19) . . . . ?
C17 C11 C16 C15 -174.71(19) . . . . ?
O21 Mn1 O12 C17 -44.1(5) 8_556 . . . ?
O21 Mn1 O31 C37 -113.93(14) 8_556 . . . ?
O21 Mn1 O2W Mn1 -142.61(4) 8_556 . . 2 ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C21 C26 C25 -4.1(3) . . . . ?
C22 C21 C27 O21 -3.8(3) . . . . ?
C22 C21 C27 O22 178.05(18) . . . . ?
C22 C23 C24 C14 175.08(17) . . . . ?
C22 C23 C24 C25 -3.4(3) . . . . ?
C23 C24 C25 C26 3.7(3) . . . . ?
C24 C14 C15 C16 176.7(2) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C26 C21 C22 C23 4.4(3) . . . . ?
C26 C21 C27 O21 176.84(19) . . . . ?
C26 C21 C27 O22 -1.4(3) . . . . ?
C27 C21 C22 C23 -175.05(17) . . . . ?
C27 C21 C26 C25 175.34(19) . . . . ?
O31 Mn1 O12 C17 -85.23(18) . . . . ?
O31 Mn1 O2W Mn1 127.36(3) . . . 2 ?
C31 C32 C33 C34 -1.8(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C32 C31 C37 O31 -6.4(3) . . . . ?
C32 C31 C37 O32 174.55(19) . . . . ?
C32 C33 C34 C34 179.85(16) . . . 2_554 ?
C32 C33 C34 C35 2.3(3) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C34 C34 C35 C36 -178.94(17) 2_554 . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C36 C31 C37 O31 170.36(19) . . . . ?
C36 C31 C37 O32 -8.7(3) . . . . ?
C37 C31 C32 C33 177.10(19) . . . . ?
C37 C31 C36 C35 -176.3(2) . . . . ?
N1 N1 C1 N2 -0.8(2) 6_565 . . . ?
N2 C5 C6 C7 180.0 . . . . ?
C1 N2 C1 N1 1.4(3) 6_565 . . . ?
C1 N2 C5 C6 87.9(2) . . . . ?
C1 N2 C5 C6 -87.9(2) 6_565 . . . ?
C4 N1 C1 N2 176.3(4) . . . . ?
C5 N2 C1 N1 -175.2(2) . . . . ?
N41 N41 C41 N42 16.8(8) 6_545 . . . ?
N42 C45 C46 C47 180.000(6) . . . . ?
C41 N41 C44 N41 46(2) . . . 6_545 ?
C41 N42 C41 N41 -22.8(10) 6_545 . . . ?
C41 N42 C45 C46 -117.0(6) 6_545 . . . ?
C41 N42 C45 C46 117.0(6) . . . . ?
C44 N41 C41 N42 -24(2) . . . . ?
C45 N42 C41 N41 118.5(8) . . . . ?
O1W Mn1 O12 C17 -175.42(18) . . . . ?
O1W Mn1 O31 C37 151.94(14) . . . . ?
O1W Mn1 O2W Mn1 30.3(9) . . . 2 ?
O2W Mn1 O12 C17 5.16(18) . . . . ?
O2W Mn1 O31 C37 -25.49(14) . . . . ?

_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_14_CCDC4
_audit_block_doi                 10.5517/ccdc.csd.cc1p9md0
_database_code_depnum_ccdc_archive 'CCDC 1558382'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C48 H24 Cl4 Mn6 O24), 2(C7 H13 N2)'
_chemical_formula_sum            'C38 H38 Cl2 Mn3 N4 O12'
_chemical_formula_weight         978.44
_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'
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2885(3)
_cell_length_b                   9.6523(2)
_cell_length_c                   18.1669(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.574(3)
_cell_angle_gamma                90.00
_cell_volume                     2195.51(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3950
_cell_measurement_theta_min      3.7120
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.91694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20852
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3320
_reflns_number_total             3859
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0701P)²+1.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
 C5-C6
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.29880(3) 0.05373(4) 0.07662(2) 0.02515(15) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.0000 0.02192(16) Uani 1 2 d S . .
Cl1 Cl 0.14605(7) 0.14184(12) 0.09686(6) 0.0693(3) Uani 1 1 d . . .
O11 O 0.23679(17) -0.0885(2) -0.01177(12) 0.0436(5) Uani 1 1 d . . .
O12 O 0.36932(16) -0.1287(2) -0.05798(13) 0.0452(6) Uani 1 1 d . . .
O13 O -0.11225(17) -0.4426(2) -0.32613(12) 0.0445(5) Uani 1 1 d . . .
O14 O 0.0069(2) -0.4315(3) -0.38590(13) 0.0551(6) Uani 1 1 d . . .
C11 C 0.1984(2) -0.2104(3) -0.12997(16) 0.0320(6) Uani 1 1 d . . .
C12 C 0.0918(2) -0.2214(3) -0.13724(17) 0.0380(7) Uani 1 1 d . . .
H12A H 0.0678 -0.1844 -0.0988 0.046 Uiso 1 1 calc R . .
C13 C 0.0207(2) -0.2868(3) -0.20103(17) 0.0393(7) Uani 1 1 d . . .
H13A H -0.0506 -0.2954 -0.2049 0.047 Uiso 1 1 calc R . .
C14 C 0.0551(2) -0.3397(3) -0.25930(16) 0.0326(6) Uani 1 1 d . . .
C15 C 0.1613(3) -0.3292(4) -0.25197(18) 0.0457(8) Uani 1 1 d . . .
H15A H 0.1851 -0.3652 -0.2907 0.055 Uiso 1 1 calc R . .
C16 C 0.2328(2) -0.2657(4) -0.18756(19) 0.0453(8) Uani 1 1 d . . .
H16A H 0.3045 -0.2600 -0.1829 0.054 Uiso 1 1 calc R . .
C17 C 0.2748(2) -0.1374(3) -0.06093(16) 0.0324(6) Uani 1 1 d . . .
C18 C -0.0220(2) -0.4097(3) -0.32915(16) 0.0350(6) Uani 1 1 d . . .
O21 O 0.3985(2) 0.2683(2) 0.11965(16) 0.0600(7) Uani 1 1 d . . .
O22 O 0.38498(15) 0.15981(19) 0.01056(13) 0.0355(5) Uani 1 1 d . . .
C21 C 0.4592(2) 0.3865(3) 0.02718(18) 0.0361(7) Uani 1 1 d . . .
C22 C 0.5014(3) 0.4970(3) 0.0761(2) 0.0446(8) Uani 1 1 d . . .
H22A H 0.5022 0.4954 0.1275 0.054 Uiso 1 1 calc R . .
C23 C 0.5422(3) 0.6093(3) 0.04898(19) 0.0429(7) Uani 1 1 d . . .
H23A H 0.5710 0.6831 0.0823 0.051 Uiso 1 1 calc R . .
C24 C 0.4133(2) 0.2659(3) 0.0560(2) 0.0385(7) Uani 1 1 d . . .
N1 N 0.1922(4) -0.3881(6) 0.1646(4) 0.1045(15) Uani 1 1 d . . .
N2 N 0.0659(3) -0.2402(4) 0.1472(2) 0.0830(11) Uani 1 1 d . . .
C1 C 0.1297(5) -0.3287(7) 0.1978(3) 0.110(2) Uani 1 1 d . . .
H1A H 0.1299 -0.3455 0.2482 0.132 Uiso 1 1 calc R . .
C2 C 0.1712(6) -0.3372(9) 0.0970(5) 0.129(3) Uani 1 1 d . . .
H2A H 0.2044 -0.3613 0.0612 0.155 Uiso 1 1 calc R . .
C3 C 0.0954(6) -0.2452(8) 0.0858(3) 0.113(2) Uani 1 1 d . . .
H3A H 0.0669 -0.1919 0.0410 0.136 Uiso 1 1 calc R . .
C4 C 0.2703(7) -0.4972(10) 0.1964(6) 0.171(4) Uani 1 1 d . . .
H4A H 0.3043 -0.5208 0.1590 0.256 Uiso 1 1 calc R . .
H4B H 0.2351 -0.5774 0.2074 0.256 Uiso 1 1 calc R . .
H4C H 0.3231 -0.4653 0.2437 0.256 Uiso 1 1 calc R . .
C5 C -0.0208(7) -0.1586(8) 0.1552(6) 0.161(3) Uani 1 1 d D . .
H5A H 0.0047 -0.1097 0.2046 0.193 Uiso 1 1 calc R . .
H5B H -0.0405 -0.0896 0.1140 0.193 Uiso 1 1 calc R . .
C6 C -0.1171(7) -0.2371(13) 0.1519(7) 0.230(6) Uani 1 1 d DU . .
H6A H -0.1094 -0.2589 0.2057 0.276 Uiso 1 1 calc R . .
H6B H -0.1760 -0.1722 0.1340 0.276 Uiso 1 1 calc R . .
C7 C -0.1533(12) -0.3618(14) 0.1087(9) 0.264(7) Uani 1 1 d DU . .
H7A H -0.2212 -0.3879 0.1123 0.397 Uiso 1 1 calc R . .
H7B H -0.1024 -0.4344 0.1297 0.397 Uiso 1 1 calc R . .
H7C H -0.1606 -0.3468 0.0549 0.397 Uiso 1 1 calc 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 Cl1 2.3407(9) . ?
Mn1 O11 2.063(2) . ?
Mn1 O13 2.066(2) 4_656 ?
Mn1 O21 2.442(2) . ?
Mn1 O22 2.173(2) . ?
Mn2 O12 2.1078(19) 3_655 ?
Mn2 O12 2.1078(19) . ?
Mn2 O14 2.148(2) 2_554 ?
Mn2 O14 2.148(2) 4_656 ?
Mn2 O22 2.2246(19) 3_655 ?
Mn2 O22 2.2246(19) . ?
O11 C17 1.256(4) . ?
O12 C17 1.242(3) . ?
O13 Mn1 2.066(2) 4 ?
O13 C18 1.260(4) . ?
O14 Mn2 2.148(2) 2_544 ?
O14 C18 1.232(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.381(4) . ?
C11 C17 1.499(4) . ?
C12 H12A 0.9300 . ?
C12 C13 1.379(4) . ?
C13 H13A 0.9300 . ?
C13 C14 1.384(4) . ?
C14 C15 1.377(4) . ?
C14 C18 1.498(4) . ?
C15 H15A 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16A 0.9300 . ?
O21 C24 1.237(4) . ?
O22 C24 1.289(4) . ?
C21 C22 1.381(4) . ?
C21 C23 1.378(4) 3_665 ?
C21 C24 1.488(4) . ?
C22 H22A 0.9300 . ?
C22 C23 1.376(4) . ?
C23 C21 1.378(4) 3_665 ?
C23 H23A 0.9300 . ?
N1 C1 1.309(7) . ?
N1 C2 1.265(8) . ?
N1 C4 1.455(9) . ?
N2 C1 1.331(7) . ?
N2 C3 1.301(7) . ?
N2 C5 1.442(8) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.307(9) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.472(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.430(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
Cl1 Mn1 O21 92.73(7) . . ?
O11 Mn1 Cl1 102.87(7) . . ?
O11 Mn1 O13 106.57(10) . 4_656 ?
O11 Mn1 O21 147.78(8) . . ?
O11 Mn1 O22 91.76(8) . . ?
O13 Mn1 Cl1 109.39(7) 4_656 . ?
O13 Mn1 O21 94.18(9) 4_656 . ?
O13 Mn1 O22 117.42(8) 4_656 . ?
O22 Mn1 Cl1 124.11(6) . . ?
O22 Mn1 O21 56.44(8) . . ?
O12 Mn2 O12 180.00(17) 3_655 . ?
O12 Mn2 O14 86.42(10) 3_655 4_656 ?
O12 Mn2 O14 93.58(10) . 4_656 ?
O12 Mn2 O14 93.58(10) 3_655 2_554 ?
O12 Mn2 O14 86.42(10) . 2_554 ?
O12 Mn2 O22 91.32(8) 3_655 . ?
O12 Mn2 O22 91.32(8) . 3_655 ?
O12 Mn2 O22 88.68(8) . . ?
O12 Mn2 O22 88.68(8) 3_655 3_655 ?
O14 Mn2 O14 180.00(14) 2_554 4_656 ?
O14 Mn2 O22 93.53(9) 4_656 3_655 ?
O14 Mn2 O22 86.47(9) 4_656 . ?
O14 Mn2 O22 93.53(9) 2_554 . ?
O14 Mn2 O22 86.47(9) 2_554 3_655 ?
O22 Mn2 O22 180.00(13) . 3_655 ?
C17 O11 Mn1 130.75(18) . . ?
C17 O12 Mn2 135.49(19) . . ?
C18 O13 Mn1 111.96(18) . 4 ?
C18 O14 Mn2 159.2(2) . 2_544 ?
C12 C11 C17 120.1(2) . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C17 120.8(2) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 H13A 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C18 120.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C18 120.2(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16A 119.8 . . ?
O11 C17 C11 116.8(2) . . ?
O12 C17 O11 125.9(3) . . ?
O12 C17 C11 117.3(2) . . ?
O13 C18 C14 117.9(3) . . ?
O14 C18 O13 124.1(3) . . ?
O14 C18 C14 118.0(3) . . ?
C24 O21 Mn1 85.62(19) . . ?
Mn1 O22 Mn2 103.02(8) . . ?
C24 O22 Mn1 96.65(17) . . ?
C24 O22 Mn2 122.96(18) . . ?
C22 C21 C24 120.3(3) . . ?
C23 C21 C22 119.3(3) 3_665 . ?
C23 C21 C24 120.4(3) 3_665 . ?
C21 C22 H22A 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C23 H23A 119.7 3_665 . ?
C22 C23 C21 120.6(3) . 3_665 ?
C22 C23 H23A 119.7 . . ?
O21 C24 O22 120.6(3) . . ?
O21 C24 C21 121.7(3) . . ?
O22 C24 C21 117.6(3) . . ?
C1 N1 C4 127.8(6) . . ?
C2 N1 C1 108.0(5) . . ?
C2 N1 C4 124.2(7) . . ?
C1 N2 C5 128.8(6) . . ?
C3 N2 C1 105.2(5) . . ?
C3 N2 C5 125.9(6) . . ?
N1 C1 N2 108.6(5) . . ?
N1 C1 H1A 125.7 . . ?
N2 C1 H1A 125.7 . . ?
N1 C2 H2A 125.6 . . ?
N1 C2 C3 108.8(6) . . ?
C3 C2 H2A 125.6 . . ?
N2 C3 C2 109.3(5) . . ?
N2 C3 H3A 125.4 . . ?
C2 C3 H3A 125.4 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 108.4 . . ?
N2 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 N2 115.4(6) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 105.9 . . ?
C5 C6 H6B 105.9 . . ?
H6A C6 H6B 106.2 . . ?
C7 C6 C5 125.7(9) . . ?
C7 C6 H6A 105.9 . . ?
C7 C6 H6B 105.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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 O11 C17 O12 14.3(5) . . . . ?
Mn1 O11 C17 C11 -164.6(2) . . . . ?
Mn1 O13 C18 O14 5.3(4) 4 . . . ?
Mn1 O13 C18 C14 -174.7(2) 4 . . . ?
Mn1 O21 C24 O22 -7.6(3) . . . . ?
Mn1 O21 C24 C21 169.4(3) . . . . ?
Mn1 O22 C24 O21 8.6(3) . . . . ?
Mn1 O22 C24 C21 -168.5(2) . . . . ?
Mn2 O12 C17 O11 -19.8(5) . . . . ?
Mn2 O12 C17 C11 159.0(2) . . . . ?
Mn2 O14 C18 O13 0.2(9) 2_544 . . . ?
Mn2 O14 C18 C14 -179.8(5) 2_544 . . . ?
Mn2 O22 C24 O21 -101.6(3) . . . . ?
Mn2 O22 C24 C21 81.2(3) . . . . ?
Cl1 Mn1 O11 C17 156.9(3) . . . . ?
Cl1 Mn1 O21 C24 -125.30(19) . . . . ?
Cl1 Mn1 O22 Mn2 -170.74(5) . . . . ?
Cl1 Mn1 O22 C24 63.16(19) . . . . ?
O11 Mn1 O21 C24 -5.7(3) . . . . ?
O11 Mn1 O22 Mn2 -63.88(10) . . . . ?
O11 Mn1 O22 C24 170.02(18) . . . . ?
O12 Mn2 O12 C17 99(100) 3_655 . . . ?
O12 Mn2 O22 Mn1 -120.55(10) 3_655 . . . ?
O12 Mn2 O22 Mn1 59.45(10) . . . . ?
O12 Mn2 O22 C24 166.4(2) . . . . ?
O12 Mn2 O22 C24 -13.6(2) 3_655 . . . ?
O13 Mn1 O11 C17 -88.1(3) 4_656 . . . ?
O13 Mn1 O21 C24 125.0(2) 4_656 . . . ?
O13 Mn1 O22 Mn2 45.83(12) 4_656 . . . ?
O13 Mn1 O22 C24 -80.27(19) 4_656 . . . ?
O14 Mn2 O12 C17 63.9(3) 4_656 . . . ?
O14 Mn2 O12 C17 -116.1(3) 2_554 . . . ?
O14 Mn2 O22 Mn1 -34.22(10) 4_656 . . . ?
O14 Mn2 O22 Mn1 145.78(10) 2_554 . . . ?
O14 Mn2 O22 C24 72.7(2) 4_656 . . . ?
O14 Mn2 O22 C24 -107.3(2) 2_554 . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
C12 C11 C17 O11 0.0(4) . . . . ?
C12 C11 C17 O12 -178.9(3) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C12 C13 C14 C18 -179.4(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C18 O13 -13.5(4) . . . . ?
C13 C14 C18 O14 166.5(3) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C15 C14 C18 O13 165.5(3) . . . . ?
C15 C14 C18 O14 -14.4(4) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
C16 C11 C17 O11 179.1(3) . . . . ?
C16 C11 C17 O12 0.1(4) . . . . ?
C17 C11 C12 C13 179.2(3) . . . . ?
C17 C11 C16 C15 -178.1(3) . . . . ?
C18 C14 C15 C16 -179.6(3) . . . . ?
O21 Mn1 O11 C17 39.8(4) . . . . ?
O21 Mn1 O22 Mn2 121.61(12) . . . . ?
O21 Mn1 O22 C24 -4.48(17) . . . . ?
O22 Mn1 O11 C17 31.2(3) . . . . ?
O22 Mn1 O21 C24 4.65(17) . . . . ?
O22 Mn2 O12 C17 -22.5(3) . . . . ?
O22 Mn2 O12 C17 157.5(3) 3_655 . . . ?
O22 Mn2 O22 Mn1 54(98) 3_655 . . . ?
O22 Mn2 O22 C24 161(98) 3_655 . . . ?
C21 C22 C23 C21 0.5(6) . . . 3_665 ?
C22 C21 C24 O21 9.8(5) . . . . ?
C22 C21 C24 O22 -173.1(3) . . . . ?
C23 C21 C22 C23 -0.5(5) 3_665 . . . ?
C23 C21 C24 O21 -168.7(3) 3_665 . . . ?
C23 C21 C24 O22 8.4(4) 3_665 . . . ?
C24 C21 C22 C23 -179.0(3) . . . . ?
N1 C2 C3 N2 -1.5(10) . . . . ?
N2 C5 C6 C7 -30.6(18) . . . . ?
C1 N1 C2 C3 -0.2(9) . . . . ?
C1 N2 C3 C2 2.4(8) . . . . ?
C1 N2 C5 C6 -71.2(12) . . . . ?
C2 N1 C1 N2 1.7(8) . . . . ?
C3 N2 C1 N1 -2.5(8) . . . . ?
C3 N2 C5 C6 106.1(10) . . . . ?
C4 N1 C1 N2 -176.3(7) . . . . ?
C4 N1 C2 C3 177.9(7) . . . . ?
C5 N2 C1 N1 175.2(7) . . . . ?
C5 N2 C3 C2 -175.4(7) . . . . ?

_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_15
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mh3
_database_code_depnum_ccdc_archive 'CCDC 1558385'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C224 H128 Mn12 O64), 2(C6 H10 N2)'
_chemical_formula_sum            'C68 H54 Mn3 N4 O16'
_chemical_formula_weight         1347.97
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.2308(7)
_cell_length_b                   17.8579(6)
_cell_length_c                   18.6949(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9480(10)
_cell_angle_gamma                90.00
_cell_volume                     6053.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56272
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      2.242
_cell_measurement_theta_min      26.370
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49458
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4619
_reflns_number_total             5304
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0973P)²+46.2437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-N2
 2.5 with sigma of 0.01
 C2-C3
 1.4 with sigma of 0.02
 C1-N1
 1.25 with sigma of 0.02
 C1-N2
 1.25 with sigma of 0.02
 C2-N2
 1.3 with sigma of 0.02
 C4-N1
 1.5 with sigma of 0.02
 N2-C5
 1.5 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C5
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(C32) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.005
Uanis(N2) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C25(H25A),
 C26(H26A), C32(H32A), C33(H33A), C35(H35A), C36(H36A), C42(H42A), C43(H43A),
 C52(H52A), C53(H53A), C1(H1A), C2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.611020(12) 1.447379(12) -0.188850(12) 0.02992(6) Uani 1 1 d . . .
Mn2 Mn 0.5000 1.278061(16) -0.2500 0.03263(9) Uani 1 2 d S . .
C11 C 0.46725(9) 1.35408(9) -0.05971(9) 0.0395(4) Uani 1 1 d . . .
C12 C 0.45036(11) 1.27806(9) -0.06315(9) 0.0441(5) Uani 1 1 d . . .
H12A H 0.4714 1.2471 -0.0970 0.053 Uiso 1 1 calc R . .
C13 C 0.40353(11) 1.24730(9) -0.01798(9) 0.0450(5) Uani 1 1 d . . .
H13A H 0.3933 1.1952 -0.0209 0.054 Uiso 1 1 calc R . .
C14 C 0.37076(9) 1.29022(9) 0.03178(8) 0.0359(4) Uani 1 1 d . . .
C15 C 0.38960(11) 1.36566(11) 0.03618(11) 0.0680(5) Uani 1 1 d . . .
H15A H 0.3698 1.3964 0.0709 0.082 Uiso 1 1 calc R . .
C16 C 0.43690(11) 1.39690(11) -0.00939(11) 0.0688(6) Uani 1 1 d . . .
H16A H 0.4484 1.4487 -0.0056 0.083 Uiso 1 1 calc R . .
C17 C 0.51519(9) 1.38991(9) -0.10914(8) 0.0381(4) Uani 1 1 d . . .
C21 C 0.21294(9) 1.20048(8) 0.16503(8) 0.0342(4) Uani 1 1 d . . .
C22 C 0.25478(9) 1.15297(9) 0.12677(9) 0.0391(5) Uani 1 1 d . . .
H22A H 0.2486 1.1003 0.1303 0.047 Uiso 1 1 calc R . .
C23 C 0.30479(9) 1.18115(9) 0.08399(10) 0.0428(5) Uani 1 1 d . . .
H23A H 0.3321 1.1475 0.0576 0.051 Uiso 1 1 calc R . .
C24 C 0.31673(9) 1.25830(9) 0.07813(8) 0.0336(4) Uani 1 1 d . . .
C25 C 0.27463(9) 1.30507(9) 0.11661(8) 0.0389(4) Uani 1 1 d . . .
H25A H 0.2809 1.3578 0.1137 0.047 Uiso 1 1 calc R . .
C26 C 0.22400(10) 1.27672(9) 0.15877(9) 0.0448(5) Uani 1 1 d . . .
H26A H 0.1958 1.3103 0.1843 0.054 Uiso 1 1 calc R . .
C27 C 0.15554(9) 1.17226(9) 0.20995(8) 0.0371(4) Uani 1 1 d . . .
O11 O 0.53278(6) 1.35512(6) -0.16399(5) 0.0347(3) Uani 1 1 d . . .
O12 O 0.53924(7) 1.45513(7) -0.09766(7) 0.0637(4) Uani 1 1 d . . .
O21 O 0.15346(7) 1.10257(6) 0.22231(6) 0.0443(3) Uani 1 1 d . . .
O22 O 0.11291(7) 1.21969(6) 0.23195(6) 0.0462(3) Uani 1 1 d . . .
C31 C 0.81535(12) 1.47633(13) -0.07869(13) 0.0654(7) Uani 1 1 d . . .
C32 C 0.84146(17) 1.4341(2) -0.0199(2) 0.1162(11) Uani 1 1 d U . .
H32A H 0.8103 1.3987 -0.0001 0.139 Uiso 1 1 calc R . .
C33 C 0.91309(18) 1.44348(19) 0.0100(2) 0.1192(11) Uani 1 1 d U . .
H33A H 0.9307 1.4132 0.0498 0.143 Uiso 1 1 calc R . .
C34 C 0.96088(12) 1.49555(12) -0.01570(13) 0.0648(7) Uani 1 1 d . . .
C35 C 0.93027(11) 1.54187(12) -0.06867(14) 0.0642(7) Uani 1 1 d . . .
H35A H 0.9588 1.5820 -0.0844 0.077 Uiso 1 1 calc R . .
C36 C 0.85809(11) 1.53177(12) -0.10035(14) 0.0613(7) Uani 1 1 d . . .
H36A H 0.8388 1.5645 -0.1377 0.074 Uiso 1 1 calc R . .
C37 C 0.73870(12) 1.46303(13) -0.11561(12) 0.0635(7) Uani 1 1 d . . .
O31 O 0.70655(8) 1.40367(10) -0.10490(10) 0.0824(6) Uani 1 1 d . . .
O32 O 0.70900(7) 1.51251(8) -0.15526(9) 0.0648(4) Uani 1 1 d . . .
C41 C 0.5000 0.65323(16) -0.2500 0.0792(10) Uani 1 2 d SU . .
C42 C 0.56408(14) 0.69224(12) -0.23383(18) 0.1205(9) Uani 1 1 d . . .
H42A H 0.6091 0.6660 -0.2224 0.145 Uiso 1 1 calc R . .
C43 C 0.56383(15) 0.76950(12) -0.23406(19) 0.1364(10) Uani 1 1 d . . .
H43A H 0.6089 0.7957 -0.2229 0.164 Uiso 1 1 calc R . .
C44 C 0.5000 0.80915(16) -0.2500 0.1209(13) Uani 1 2 d S . .
C45 C 0.5000 0.56878(14) -0.2500 0.0669(10) Uani 1 2 d S . .
O41 O 0.56209(9) 0.53744(7) -0.24433(10) 0.0717(5) Uani 1 1 d . . .
C51 C 0.5000 1.04910(13) -0.2500 0.0612(10) Uani 1 2 d S . .
C52 C 0.45358(16) 1.01023(12) -0.29816(15) 0.0888(8) Uani 1 1 d U . .
H52A H 0.4210 1.0367 -0.3322 0.107 Uiso 1 1 calc R . .
C53 C 0.45305(18) 0.93261(12) -0.29838(18) 0.1299(10) Uani 1 1 d . . .
H53A H 0.4199 0.9067 -0.3323 0.156 Uiso 1 1 calc R . .
C54 C 0.5000 0.89258(17) -0.2500 0.1069(13) Uani 1 2 d S . .
C55 C 0.5000 1.13274(13) -0.2500 0.0533(8) Uani 1 2 d S . .
O51 O 0.47560(9) 1.16719(6) -0.30666(7) 0.0588(4) Uani 1 1 d . . .
N1 N 0.83615(18) 1.1011(2) -0.1163(3) 0.419(6) Uani 1 1 d D . .
N2 N 0.7364(2) 1.1962(2) -0.1273(6) 0.5066(11) Uani 1 1 d DU . .
C1 C 0.7988(4) 1.1609(4) -0.1206(16) 0.7431(5) Uani 1 1 d DU . .
H1A H 0.8347 1.1995 -0.1170 0.892 Uiso 1 1 calc R . .
C2 C 0.7261(5) 1.1312(3) -0.1608(6) 0.532(3) Uani 1 1 d DU . .
H2A H 0.6798 1.1222 -0.1878 0.639 Uiso 1 1 calc R . .
C3 C 0.7795(2) 1.0753(2) -0.1586(2) 0.1585(14) Uani 1 1 d D . .
H3A H 0.7759 1.0284 -0.1825 0.190 Uiso 1 1 calc R . .
C4 C 0.8938(3) 1.0560(5) -0.0858(4) 0.486(5) Uani 1 1 d D . .
H4A H 0.8900 1.0062 -0.1078 0.729 Uiso 1 1 calc R . .
H4B H 0.8908 1.0516 -0.0339 0.729 Uiso 1 1 calc R . .
H4C H 0.9411 1.0787 -0.0942 0.729 Uiso 1 1 calc R . .
C5 C 0.7238(4) 1.2785(4) -0.1165(6) 0.884(8) Uani 1 1 d DU . .
H5A H 0.7611 1.3040 -0.0827 1.061 Uiso 1 1 calc R . .
H5B H 0.7109 1.3078 -0.1610 1.061 Uiso 1 1 calc R . .
C6 C 0.66051(18) 1.24557(17) -0.0836(2) 0.1379(15) Uani 1 1 d DU . .
H6A H 0.6278 1.2857 -0.0704 0.207 Uiso 1 1 calc R . .
H6B H 0.6788 1.2173 -0.0405 0.207 Uiso 1 1 calc R . .
H6C H 0.6332 1.2120 -0.1182 0.207 Uiso 1 1 calc 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 C17 2.6203(17) . ?
Mn1 O11 2.2588(11) . ?
Mn1 O12 2.2583(14) . ?
Mn1 O21 2.1021(12) 8_575 ?
Mn1 C37 2.590(2) . ?
Mn1 O31 2.3534(16) . ?
Mn1 O32 2.1692(13) . ?
Mn1 O41 2.0655(15) 1_565 ?
Mn2 O11 2.1534(10) 2_654 ?
Mn2 O11 2.1534(10) . ?
Mn2 O22 2.1204(13) 7_575 ?
Mn2 O22 2.1204(13) 8_575 ?
Mn2 C55 2.595(2) . ?
Mn2 O51 2.2678(12) 2_654 ?
Mn2 O51 2.2678(12) . ?
C11 C12 1.392(2) . ?
C11 C16 1.372(3) . ?
C11 C17 1.481(2) . ?
C12 H12A 0.9500 . ?
C12 C13 1.376(3) . ?
C13 H13A 0.9500 . ?
C13 C14 1.387(2) . ?
C14 C15 1.391(2) . ?
C14 C24 1.491(2) . ?
C15 H15A 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16A 0.9500 . ?
C17 O11 1.2683(19) . ?
C17 O12 1.255(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.383(2) . ?
C21 C27 1.495(2) . ?
C22 H22A 0.9500 . ?
C22 C23 1.369(3) . ?
C23 H23A 0.9500 . ?
C23 C24 1.401(2) . ?
C24 C25 1.385(2) . ?
C25 H25A 0.9500 . ?
C25 C26 1.371(3) . ?
C26 H26A 0.9500 . ?
C27 O21 1.2671(19) . ?
C27 O22 1.248(2) . ?
O21 Mn1 2.1021(12) 8_476 ?
O22 Mn2 2.1204(13) 7_575 ?
C31 C32 1.377(4) . ?
C31 C36 1.348(3) . ?
C31 C37 1.512(3) . ?
C32 H32A 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33A 0.9500 . ?
C33 C34 1.393(4) . ?
C34 C34 1.494(4) 5_785 ?
C34 C35 1.364(3) . ?
C35 H35A 0.9500 . ?
C35 C36 1.398(3) . ?
C36 H36A 0.9500 . ?
C37 O31 1.238(3) . ?
C37 O32 1.241(3) . ?
C41 C42 1.367(3) . ?
C41 C42 1.367(3) 2_654 ?
C41 C45 1.508(4) . ?
C42 H42A 0.9500 . ?
C42 C43 1.380(3) . ?
C43 H43A 0.9500 . ?
C43 C44 1.368(3) . ?
C44 C43 1.368(3) 2_654 ?
C44 C54 1.490(4) . ?
C45 O41 1.2573(19) 2_654 ?
C45 O41 1.2573(19) . ?
O41 Mn1 2.0655(15) 1_545 ?
C51 C52 1.360(3) . ?
C51 C52 1.360(3) 2_654 ?
C51 C55 1.494(3) . ?
C52 H52A 0.9500 . ?
C52 C53 1.386(3) . ?
C53 H53A 0.9500 . ?
C53 C54 1.379(3) . ?
C54 C53 1.379(3) 2_654 ?
C55 O51 1.2651(17) 2_654 ?
C55 O51 1.2652(17) . ?
N1 N2 2.482(5) . ?
N1 C1 1.264(8) . ?
N1 C3 1.316(6) . ?
N1 C4 1.399(8) . ?
N2 C1 1.296(8) . ?
N2 C2 1.324(9) . ?
N2 C3 2.391(6) . ?
N2 C5 1.504(8) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.392(8) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.484(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 C17 28.94(4) . . ?
O11 Mn1 C37 121.46(6) . . ?
O11 Mn1 O31 93.46(5) . . ?
O12 Mn1 C17 28.60(5) . . ?
O12 Mn1 O11 57.44(4) . . ?
O12 Mn1 C37 98.84(6) . . ?
O12 Mn1 O31 87.91(6) . . ?
O21 Mn1 C17 127.22(5) 8_575 . ?
O21 Mn1 O11 98.34(4) 8_575 . ?
O21 Mn1 O12 155.77(5) 8_575 . ?
O21 Mn1 C37 94.55(6) 8_575 . ?
O21 Mn1 O31 94.51(6) 8_575 . ?
O21 Mn1 O32 95.55(5) 8_575 . ?
C37 Mn1 C17 110.93(6) . . ?
O31 Mn1 C17 88.96(6) . . ?
O31 Mn1 C37 28.48(7) . . ?
O32 Mn1 C17 128.53(6) . . ?
O32 Mn1 O11 148.23(5) . . ?
O32 Mn1 O12 105.83(5) . . ?
O32 Mn1 C37 28.51(6) . . ?
O32 Mn1 O31 56.94(6) . . ?
O41 Mn1 C17 108.17(6) 1_565 . ?
O41 Mn1 O11 114.97(5) 1_565 . ?
O41 Mn1 O12 94.44(6) 1_565 . ?
O41 Mn1 O21 96.25(6) 1_565 8_575 ?
O41 Mn1 C37 119.94(7) 1_565 . ?
O41 Mn1 O31 147.60(6) 1_565 . ?
O41 Mn1 O32 91.59(6) 1_565 . ?
O11 Mn2 O11 100.56(5) . 2_654 ?
O11 Mn2 C55 129.72(3) . . ?
O11 Mn2 C55 129.72(3) 2_654 . ?
O11 Mn2 O51 158.84(4) . . ?
O11 Mn2 O51 158.84(4) 2_654 2_654 ?
O11 Mn2 O51 100.57(4) . 2_654 ?
O11 Mn2 O51 100.57(4) 2_654 . ?
O22 Mn2 O11 93.90(4) 7_575 . ?
O22 Mn2 O11 93.90(4) 8_575 2_654 ?
O22 Mn2 O11 84.71(4) 8_575 . ?
O22 Mn2 O11 84.71(4) 7_575 2_654 ?
O22 Mn2 O22 177.83(6) 7_575 8_575 ?
O22 Mn2 C55 91.08(3) 8_575 . ?
O22 Mn2 C55 91.08(3) 7_575 . ?
O22 Mn2 O51 95.10(5) 7_575 2_654 ?
O22 Mn2 O51 86.80(5) 7_575 . ?
O22 Mn2 O51 86.80(5) 8_575 2_654 ?
O22 Mn2 O51 95.10(5) 8_575 . ?
O51 Mn2 C55 29.18(3) 2_654 . ?
O51 Mn2 C55 29.18(3) . . ?
O51 Mn2 O51 58.36(7) . 2_654 ?
C12 C11 C17 122.30(15) . . ?
C16 C11 C12 118.17(16) . . ?
C16 C11 C17 119.52(15) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 C11 120.62(16) . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 H13A 119.0 . . ?
C12 C13 C14 121.92(16) . . ?
C14 C13 H13A 119.0 . . ?
C13 C14 C15 116.99(16) . . ?
C13 C14 C24 122.34(15) . . ?
C15 C14 C24 120.66(15) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 C14 121.16(18) . . ?
C16 C15 H15A 119.4 . . ?
C11 C16 C15 121.08(17) . . ?
C11 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C11 C17 Mn1 174.36(11) . . ?
O11 C17 Mn1 59.51(8) . . ?
O11 C17 C11 120.52(14) . . ?
O12 C17 Mn1 59.47(9) . . ?
O12 C17 C11 120.82(15) . . ?
O12 C17 O11 118.66(15) . . ?
C22 C21 C26 117.73(16) . . ?
C22 C21 C27 122.51(14) . . ?
C26 C21 C27 119.73(15) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 C21 120.74(15) . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 H23A 119.2 . . ?
C22 C23 C24 121.69(16) . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C14 122.60(15) . . ?
C25 C24 C14 120.42(14) . . ?
C25 C24 C23 116.96(15) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 C24 121.20(15) . . ?
C26 C25 H25A 119.4 . . ?
C21 C26 H26A 119.2 . . ?
C25 C26 C21 121.66(16) . . ?
C25 C26 H26A 119.2 . . ?
O21 C27 C21 117.99(15) . . ?
O22 C27 C21 116.90(14) . . ?
O22 C27 O21 125.11(16) . . ?
Mn2 O11 Mn1 116.41(5) . . ?
C17 O11 Mn1 91.55(9) . . ?
C17 O11 Mn2 147.45(10) . . ?
C17 O12 Mn1 91.92(10) . . ?
C27 O21 Mn1 125.54(11) . 8_476 ?
C27 O22 Mn2 135.51(11) . 7_575 ?
C32 C31 C37 120.3(2) . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 C37 120.9(2) . . ?
C31 C32 H32A 120.3 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 H33A 118.6 . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33A 118.6 . . ?
C33 C34 C34 122.8(3) . 5_785 ?
C35 C34 C33 115.6(2) . . ?
C35 C34 C34 121.5(3) . 5_785 ?
C34 C35 H35A 119.1 . . ?
C34 C35 C36 121.7(2) . . ?
C36 C35 H35A 119.1 . . ?
C31 C36 C35 121.0(2) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C31 C37 Mn1 174.67(17) . . ?
O31 C37 Mn1 65.06(11) . . ?
O31 C37 C31 119.4(2) . . ?
O31 C37 O32 121.46(19) . . ?
O32 C37 Mn1 56.54(10) . . ?
O32 C37 C31 119.1(2) . . ?
C37 O31 Mn1 86.46(13) . . ?
C37 O32 Mn1 94.95(12) . . ?
C42 C41 C42 118.7(3) 2_654 . ?
C42 C41 C45 120.64(14) . . ?
C42 C41 C45 120.64(14) 2_654 . ?
C41 C42 H42A 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 H43A 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C44 C43 H43A 119.3 . . ?
C43 C44 C43 117.7(3) 2_654 . ?
C43 C44 C54 121.16(14) 2_654 . ?
C43 C44 C54 121.16(14) . . ?
O41 C45 C41 116.43(12) 2_654 . ?
O41 C45 C41 116.43(12) . . ?
O41 C45 O41 127.1(2) 2_654 . ?
C45 O41 Mn1 136.64(14) . 1_545 ?
C52 C51 C52 118.6(3) . 2_654 ?
C52 C51 C55 120.68(13) 2_654 . ?
C52 C51 C55 120.68(13) . . ?
C51 C52 H52A 119.5 . . ?
C51 C52 C53 121.1(2) . . ?
C53 C52 H52A 119.5 . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 C44 121.23(15) . . ?
C53 C54 C44 121.23(15) 2_654 . ?
C53 C54 C53 117.5(3) 2_654 . ?
C51 C55 Mn2 180.0 . . ?
O51 C55 Mn2 60.91(10) . . ?
O51 C55 Mn2 60.91(10) 2_654 . ?
O51 C55 C51 119.09(10) . . ?
O51 C55 C51 119.09(10) 2_654 . ?
O51 C55 O51 121.8(2) 2_654 . ?
C55 O51 Mn2 89.91(11) . . ?
C1 N1 N2 14.4(4) . . ?
C1 N1 C4 152.8(11) . . ?
C3 N1 N2 70.6(3) . . ?
C3 N1 C1 82.7(8) . . ?
C3 N1 C4 123.6(5) . . ?
C4 N1 N2 160.3(6) . . ?
N1 N2 C3 31.26(15) . . ?
C1 N2 N1 14.0(4) . . ?
C1 N2 C2 72.4(8) . . ?
C1 N2 C3 43.6(7) . . ?
C1 N2 C5 127.4(6) . . ?
C2 N2 N1 60.3(4) . . ?
C2 N2 C3 29.1(4) . . ?
C2 N2 C5 154.8(8) . . ?
C5 N2 N1 141.1(4) . . ?
C5 N2 C3 166.8(6) . . ?
N1 C1 N2 151.6(7) . . ?
N1 C1 H1A 104.2 . . ?
N2 C1 H1A 104.2 . . ?
N2 C2 H2A 118.3 . . ?
N2 C2 C3 123.4(7) . . ?
C3 C2 H2A 118.3 . . ?
N1 C3 N2 78.2(3) . . ?
N1 C3 C2 105.7(5) . . ?
N1 C3 H3A 127.2 . . ?
N2 C3 H3A 154.7 . . ?
C2 C3 N2 27.5(4) . . ?
C2 C3 H3A 127.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 115.5 . . ?
N2 C5 H5B 115.4 . . ?
H5A C5 H5B 112.5 . . ?
C6 C5 N2 78.7(4) . . ?
C6 C5 H5A 115.5 . . ?
C6 C5 H5B 115.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 C17 O11 Mn2 -150.38(19) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C11 C17 O11 Mn1 -173.45(13) . . . . ?
C11 C17 O11 Mn2 36.2(3) . . . . ?
C11 C17 O12 Mn1 173.44(13) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
C12 C11 C17 Mn1 -77.0(12) . . . . ?
C12 C11 C17 O11 11.7(2) . . . . ?
C12 C11 C17 O12 -168.29(16) . . . . ?
C12 C13 C14 C15 -2.5(3) . . . . ?
C12 C13 C14 C24 176.53(16) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C24 C23 11.4(2) . . . . ?
C13 C14 C24 C25 -167.29(15) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C14 C24 C25 C26 179.15(15) . . . . ?
C15 C14 C24 C23 -169.62(16) . . . . ?
C15 C14 C24 C25 11.7(2) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C16 C11 C17 Mn1 104.3(12) . . . . ?
C16 C11 C17 O11 -167.05(16) . . . . ?
C16 C11 C17 O12 13.0(2) . . . . ?
C17 Mn1 O11 Mn2 162.73(11) . . . . ?
C17 Mn1 C37 C31 -169.9(18) . . . . ?
C17 Mn1 C37 O31 41.76(15) . . . . ?
C17 Mn1 C37 O32 -133.88(13) . . . . ?
C17 Mn1 O31 C37 -141.52(14) . . . . ?
C17 Mn1 O32 C37 59.38(15) . . . . ?
C17 C11 C12 C13 -177.69(16) . . . . ?
C17 C11 C16 C15 177.72(17) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C21 C27 O21 Mn1 154.80(10) . . . 8_476 ?
C21 C27 O22 Mn2 144.30(12) . . . 7_575 ?
C22 C21 C26 C25 -0.3(2) . . . . ?
C22 C21 C27 O21 11.3(2) . . . . ?
C22 C21 C27 O22 -168.15(15) . . . . ?
C22 C23 C24 C14 -179.86(15) . . . . ?
C22 C23 C24 C25 -1.1(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C14 C15 C16 -176.56(17) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
C26 C21 C27 O21 -170.80(15) . . . . ?
C26 C21 C27 O22 9.7(2) . . . . ?
C27 C21 C22 C23 177.42(15) . . . . ?
C27 C21 C26 C25 -178.21(15) . . . . ?
O11 Mn1 C17 C11 92.0(12) . . . . ?
O11 Mn1 C17 O12 -173.38(15) . . . . ?
O11 Mn1 O12 C17 3.80(9) . . . . ?
O11 Mn1 C37 C31 160.0(18) . . . . ?
O11 Mn1 C37 O31 11.58(16) . . . . ?
O11 Mn1 C37 O32 -164.07(11) . . . . ?
O11 Mn1 O31 C37 -170.12(14) . . . . ?
O11 Mn1 O32 C37 26.40(18) . . . . ?
O11 Mn2 O11 Mn1 -49.75(3) 2_654 . . . ?
O11 Mn2 O11 C17 96.77(19) 2_654 . . . ?
O11 Mn2 C55 C51 0(100) 2_654 . . . ?
O11 Mn2 C55 C51 0(100) . . . . ?
O11 Mn2 C55 O51 177.44(9) 2_654 . . 2_654 ?
O11 Mn2 C55 O51 177.44(9) . . . . ?
O11 Mn2 C55 O51 -2.56(9) 2_654 . . . ?
O11 Mn2 C55 O51 -2.56(9) . . . 2_654 ?
O11 Mn2 O51 C55 -5.46(19) . . . . ?
O11 Mn2 O51 C55 178.00(7) 2_654 . . . ?
O11 C17 O12 Mn1 -6.50(15) . . . . ?
O12 Mn1 C17 C11 -94.7(12) . . . . ?
O12 Mn1 C17 O11 173.38(15) . . . . ?
O12 Mn1 O11 Mn2 158.97(7) . . . . ?
O12 Mn1 O11 C17 -3.75(9) . . . . ?
O12 Mn1 C37 C31 -143.0(18) . . . . ?
O12 Mn1 C37 O31 68.66(14) . . . . ?
O12 Mn1 C37 O32 -106.99(13) . . . . ?
O12 Mn1 O31 C37 -112.93(14) . . . . ?
O12 Mn1 O32 C37 79.19(14) . . . . ?
O12 C17 O11 Mn1 6.50(15) . . . . ?
O12 C17 O11 Mn2 -143.88(14) . . . . ?
O21 Mn1 C17 C11 87.8(12) 8_575 . . . ?
O21 Mn1 C17 O11 -4.20(11) 8_575 . . . ?
O21 Mn1 C17 O12 -177.58(9) 8_575 . . . ?
O21 Mn1 O11 Mn2 -20.65(6) 8_575 . . . ?
O21 Mn1 O11 C17 176.62(9) 8_575 . . . ?
O21 Mn1 O12 C17 4.70(17) 8_575 . . . ?
O21 Mn1 C37 C31 57.3(18) 8_575 . . . ?
O21 Mn1 C37 O31 -91.08(14) 8_575 . . . ?
O21 Mn1 C37 O32 93.27(13) 8_575 . . . ?
O21 Mn1 O31 C37 91.22(14) 8_575 . . . ?
O21 Mn1 O32 C37 -89.30(14) 8_575 . . . ?
O21 C27 O22 Mn2 -35.2(2) . . . 7_575 ?
O22 Mn2 O11 Mn1 -135.09(5) 7_575 . . . ?
O22 Mn2 O11 Mn1 43.24(5) 8_575 . . . ?
O22 Mn2 O11 C17 11.43(19) 7_575 . . . ?
O22 Mn2 O11 C17 -170.24(19) 8_575 . . . ?
O22 Mn2 C55 C51 0(100) 8_575 . . . ?
O22 Mn2 C55 C51 0(100) 7_575 . . . ?
O22 Mn2 C55 O51 81.47(9) 7_575 . . . ?
O22 Mn2 C55 O51 -98.53(9) 8_575 . . . ?
O22 Mn2 C55 O51 81.47(9) 8_575 . . 2_654 ?
O22 Mn2 C55 O51 -98.53(9) 7_575 . . 2_654 ?
O22 Mn2 O51 C55 -97.99(8) 7_575 . . . ?
O22 Mn2 O51 C55 83.06(8) 8_575 . . . ?
O22 C27 O21 Mn1 -25.7(2) . . . 8_476 ?
C31 C32 C33 C34 1.4(5) . . . . ?
C31 C37 O31 Mn1 -176.8(2) . . . . ?
C31 C37 O32 Mn1 176.42(18) . . . . ?
C32 C31 C36 C35 6.2(4) . . . . ?
C32 C31 C37 Mn1 -164.5(17) . . . . ?
C32 C31 C37 O31 -17.6(4) . . . . ?
C32 C31 C37 O32 161.4(3) . . . . ?
C32 C33 C34 C34 -178.5(3) . . . 5_785 ?
C32 C33 C34 C35 5.7(5) . . . . ?
C33 C34 C35 C36 -7.0(4) . . . . ?
C34 C34 C35 C36 177.2(3) 5_785 . . . ?
C34 C35 C36 C31 1.2(4) . . . . ?
C36 C31 C32 C33 -7.4(5) . . . . ?
C36 C31 C37 Mn1 18.6(19) . . . . ?
C36 C31 C37 O31 165.5(2) . . . . ?
C36 C31 C37 O32 -15.5(3) . . . . ?
C37 Mn1 C17 C11 -25.6(12) . . . . ?
C37 Mn1 C17 O11 -117.59(10) . . . . ?
C37 Mn1 C17 O12 69.03(11) . . . . ?
C37 Mn1 O11 Mn2 -121.23(7) . . . . ?
C37 Mn1 O11 C17 76.04(11) . . . . ?
C37 Mn1 O12 C17 -118.04(10) . . . . ?
C37 C31 C32 C33 175.6(3) . . . . ?
C37 C31 C36 C35 -176.8(2) . . . . ?
O31 Mn1 C17 C11 -7.1(12) . . . . ?
O31 Mn1 C17 O11 -99.07(9) . . . . ?
O31 Mn1 C17 O12 87.55(10) . . . . ?
O31 Mn1 O11 Mn2 -115.73(6) . . . . ?
O31 Mn1 O11 C17 81.55(10) . . . . ?
O31 Mn1 O12 C17 -91.65(10) . . . . ?
O31 Mn1 C37 C31 148.4(19) . . . . ?
O31 Mn1 C37 O32 -175.6(2) . . . . ?
O31 Mn1 O32 C37 2.47(13) . . . . ?
O31 C37 O32 Mn1 -4.6(2) . . . . ?
O32 Mn1 C17 C11 -51.7(12) . . . . ?
O32 Mn1 C17 O11 -143.68(8) . . . . ?
O32 Mn1 C17 O12 42.94(12) . . . . ?
O32 Mn1 O11 Mn2 -135.64(8) . . . . ?
O32 Mn1 O11 C17 61.63(13) . . . . ?
O32 Mn1 O12 C17 -146.36(10) . . . . ?
O32 Mn1 C37 C31 -36.0(17) . . . . ?
O32 Mn1 C37 O31 175.6(2) . . . . ?
O32 Mn1 O31 C37 -2.48(13) . . . . ?
O32 C37 O31 Mn1 4.3(2) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C41 C45 O41 Mn1 137.74(14) . . . 1_545 ?
C42 C41 C42 C43 -0.2(2) 2_654 . . . ?
C42 C41 C45 O41 -9.4(2) . . . . ?
C42 C41 C45 O41 170.6(2) 2_654 . . . ?
C42 C41 C45 O41 -9.4(2) 2_654 . . 2_654 ?
C42 C41 C45 O41 170.6(2) . . . 2_654 ?
C42 C43 C44 C43 -0.2(2) . . . 2_654 ?
C42 C43 C44 C54 179.8(2) . . . . ?
C43 C44 C54 C53 144.9(3) 2_654 . . 2_654 ?
C43 C44 C54 C53 144.9(3) . . . . ?
C43 C44 C54 C53 -35.1(3) . . . 2_654 ?
C43 C44 C54 C53 -35.1(3) 2_654 . . . ?
C45 C41 C42 C43 179.8(2) . . . . ?
O41 Mn1 C17 C11 -159.1(12) 1_565 . . . ?
O41 Mn1 C17 O11 108.95(9) 1_565 . . . ?
O41 Mn1 C17 O12 -64.43(11) 1_565 . . . ?
O41 Mn1 O11 Mn2 80.28(7) 1_565 . . . ?
O41 Mn1 O11 C17 -82.45(10) 1_565 . . . ?
O41 Mn1 O12 C17 120.72(10) 1_565 . . . ?
O41 Mn1 C37 C31 -42.6(18) 1_565 . . . ?
O41 Mn1 C37 O31 169.03(13) 1_565 . . . ?
O41 Mn1 C37 O32 -6.62(16) 1_565 . . . ?
O41 Mn1 O31 C37 -17.9(2) 1_565 . . . ?
O41 Mn1 O32 C37 174.27(14) 1_565 . . . ?
O41 C45 O41 Mn1 -42.26(14) 2_654 . . 1_545 ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C51 C55 O51 Mn2 180.0 . . . . ?
C52 C51 C52 C53 0.2(2) 2_654 . . . ?
C52 C51 C55 Mn2 0(100) 2_654 . . . ?
C52 C51 C55 Mn2 0(100) . . . . ?
C52 C51 C55 O51 -22.42(17) 2_654 . . 2_654 ?
C52 C51 C55 O51 157.58(17) . . . 2_654 ?
C52 C51 C55 O51 -22.42(17) . . . . ?
C52 C51 C55 O51 157.58(17) 2_654 . . . ?
C52 C53 C54 C44 -179.8(2) . . . . ?
C52 C53 C54 C53 0.2(2) . . . 2_654 ?
C55 Mn2 O11 Mn1 130.25(3) . . . . ?
C55 Mn2 O11 C17 -83.23(19) . . . . ?
C55 C51 C52 C53 -179.8(2) . . . . ?
O51 Mn2 O11 Mn1 128.98(6) 2_654 . . . ?
O51 Mn2 O11 Mn1 133.71(12) . . . . ?
O51 Mn2 O11 C17 -84.50(19) 2_654 . . . ?
O51 Mn2 O11 C17 -79.8(2) . . . . ?
O51 Mn2 C55 C51 0(100) . . . . ?
O51 Mn2 C55 C51 0(100) 2_654 . . . ?
O51 Mn2 C55 O51 180.0 2_654 . . . ?
O51 Mn2 C55 O51 180.0 . . . 2_654 ?
O51 Mn2 O51 C55 0.0 2_654 . . . ?
O51 C55 O51 Mn2 0.000(1) 2_654 . . . ?
N1 N2 C2 C3 -1.2(7) . . . . ?
N1 N2 C3 C2 178.0(12) . . . . ?
N1 N2 C5 C6 -135.8(10) . . . . ?
N2 N1 C3 C2 -0.9(6) . . . . ?
N2 C2 C3 N1 2.0(12) . . . . ?
C1 N1 N2 C2 148(6) . . . . ?
C1 N1 N2 C3 147(6) . . . . ?
C1 N1 N2 C5 -14(6) . . . . ?
C1 N1 C3 N2 -7.9(12) . . . . ?
C1 N1 C3 C2 -8.8(13) . . . . ?
C1 N2 C2 C3 6.6(16) . . . . ?
C1 N2 C3 N1 11.1(18) . . . . ?
C1 N2 C3 C2 -171(2) . . . . ?
C1 N2 C5 C6 -140.1(19) . . . . ?
C2 N2 C1 N1 -29(5) . . . . ?
C2 N2 C3 N1 -178.0(12) . . . . ?
C2 N2 C5 C6 83(2) . . . . ?
C3 N1 N2 C1 -147(6) . . . . ?
C3 N1 N2 C2 1.1(7) . . . . ?
C3 N1 N2 C5 -161.1(12) . . . . ?
C3 N1 C1 N2 31(5) . . . . ?
C3 N2 C1 N1 -24(4) . . . . ?
C3 N2 C5 C6 177(3) . . . . ?
C4 N1 N2 C1 74(6) . . . . ?
C4 N1 N2 C2 -137.9(14) . . . . ?
C4 N1 N2 C3 -139.0(14) . . . . ?
C4 N1 N2 C5 59.9(19) . . . . ?
C4 N1 C1 N2 -135(4) . . . . ?
C4 N1 C3 N2 164.6(7) . . . . ?
C4 N1 C3 C2 163.7(7) . . . . ?
C5 N2 C1 N1 169(4) . . . . ?
C5 N2 C2 C3 152.0(15) . . . . ?
C5 N2 C3 N1 63(3) . . . . ?
C5 N2 C3 C2 -119(3) . . . . ?

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

data_12_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mg2
_database_code_depnum_ccdc_archive 'CCDC 1558384'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C84 H48 Mn4 O30), C9 H2 N3, C10 N3'
_chemical_formula_sum            'C61 H26 Mn2 N6 O15'
_chemical_formula_weight         1192.76
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   18.2596(9)
_cell_length_b                   21.4975(8)
_cell_length_c                   16.3016(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.718(4)
_cell_angle_gamma                90.00
_cell_volume                     5611.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6600
_cell_measurement_theta_min      3.4770
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26315
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.78
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3992
_reflns_number_total             5019
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1019P)²+6.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1716
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N41-C44
 1.25 with sigma of 0.02
 N41-C45
 1.25 with sigma of 0.02
 C45-C46
 1.25 with sigma of 0.02
 N41-N42
 1.25 with sigma of 0.02
3. Rigid bond restraints
 N41, N42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N41, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 N42, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 N42, C46
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C46, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C41, N41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(N41) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(N42) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C25(H25A),
 C26(H26A), C32(H32A), C33(H33A), C35(H35A), C36(H36A), C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.11213(3) 0.24156(2) 0.01371(3) 0.0280(2) Uani 1 1 d . . .
O11 O 0.10931(15) 0.18972(13) 0.12397(16) 0.0462(7) Uani 1 1 d . . .
O12 O -0.02275(14) 0.18258(12) 0.09463(15) 0.0415(6) Uani 1 1 d . . .
C11 C 0.0846(2) 0.17089(16) 0.2503(2) 0.0314(7) Uani 1 1 d . . .
C12 C 0.1685(2) 0.16386(19) 0.3119(2) 0.0414(9) Uani 1 1 d . . .
H12A H 0.2065 0.1624 0.2893 0.050 Uiso 1 1 calc R . .
C13 C 0.1967(2) 0.1591(2) 0.4066(2) 0.0442(9) Uani 1 1 d . . .
H13A H 0.2535 0.1545 0.4472 0.053 Uiso 1 1 calc R . .
C14 C 0.1413(2) 0.16100(17) 0.4424(2) 0.0351(8) Uani 1 1 d . . .
C15 C 0.0571(2) 0.16755(19) 0.3797(2) 0.0408(8) Uani 1 1 d . . .
H15A H 0.0190 0.1689 0.4022 0.049 Uiso 1 1 calc R . .
C16 C 0.0284(2) 0.17204(18) 0.2851(2) 0.0370(8) Uani 1 1 d . . .
H16A H -0.0286 0.1759 0.2443 0.044 Uiso 1 1 calc R . .
C17 C 0.0538(2) 0.18184(15) 0.1476(2) 0.0324(7) Uani 1 1 d . . .
O21 O 0.31013(17) 0.18956(14) 0.89083(16) 0.0505(7) Uani 1 1 d . . .
O22 O 0.19551(17) 0.13891(16) 0.86288(17) 0.0593(8) Uani 1 1 d . . .
C21 C 0.2213(2) 0.15844(16) 0.7364(2) 0.0335(7) Uani 1 1 d . . .
C22 C 0.2695(2) 0.18655(18) 0.7030(2) 0.0409(8) Uani 1 1 d . . .
H22A H 0.3192 0.2058 0.7447 0.049 Uiso 1 1 calc R . .
C23 C 0.2453(2) 0.18661(19) 0.6083(2) 0.0414(9) Uani 1 1 d . . .
H23A H 0.2787 0.2059 0.5872 0.050 Uiso 1 1 calc R . .
C24 C 0.1710(2) 0.15783(18) 0.5444(2) 0.0370(8) Uani 1 1 d . . .
C25 C 0.1253(2) 0.1266(2) 0.5796(2) 0.0445(9) Uani 1 1 d . . .
H25A H 0.0775 0.1048 0.5389 0.053 Uiso 1 1 calc R . .
C26 C 0.1494(2) 0.12753(19) 0.6734(2) 0.0424(9) Uani 1 1 d . . .
H26A H 0.1171 0.1071 0.6950 0.051 Uiso 1 1 calc R . .
C27 C 0.2439(2) 0.16320(18) 0.8379(2) 0.0377(8) Uani 1 1 d . . .
O31 O 0.11049(14) 0.29453(13) -0.10464(14) 0.0397(6) Uani 1 1 d . . .
O32 O -0.00904(17) 0.34549(14) -0.15444(16) 0.0502(7) Uani 1 1 d . . .
C31 C 0.03553(19) 0.32240(15) -0.2651(2) 0.0305(7) Uani 1 1 d . . .
C32 C 0.0972(2) 0.30220(17) -0.2855(2) 0.0366(8) Uani 1 1 d . . .
H32A H 0.1483 0.2888 -0.2374 0.044 Uiso 1 1 calc R . .
C33 C 0.0832(2) 0.30192(18) -0.3772(2) 0.0380(8) Uani 1 1 d . . .
H33A H 0.1253 0.2882 -0.3895 0.046 Uiso 1 1 calc R . .
C34 C 0.00797(19) 0.32154(17) -0.4507(2) 0.0337(8) Uani 1 1 d . . .
C35 C -0.0531(2) 0.34171(19) -0.4293(2) 0.0411(9) Uani 1 1 d . . .
H35A H -0.1045 0.3548 -0.4774 0.049 Uiso 1 1 calc R . .
C36 C -0.0395(2) 0.34284(19) -0.3386(2) 0.0395(8) Uani 1 1 d . . .
H36A H -0.0812 0.3575 -0.3263 0.047 Uiso 1 1 calc R . .
C37 C 0.0467(2) 0.32094(16) -0.1673(2) 0.0335(7) Uani 1 1 d . . .
N1 N 0.1289(3) 0.4705(3) 0.0384(4) 0.121(2) Uani 1 1 d U . .
N2 N 0.1040(3) 0.5000 0.1470(4) 0.0680(15) Uani 1 2 d S . .
C1 C 0.1135(3) 0.4497(3) 0.1068(4) 0.0814(15) Uani 1 1 d . . .
H1A H 0.1103 0.4086 0.1223 0.098 Uiso 1 1 calc R . .
C4 C 0.1470(8) 0.4483(7) -0.0313(9) 0.200(5) Uani 1 1 d . . .
C5 C 0.0952(7) 0.5000 0.2351(8) 0.108(3) Uani 1 2 d S . .
C6 C 0.1785(6) 0.5000 0.3190(6) 0.090(2) Uani 1 2 d S . .
C7 C 0.1701(9) 0.5000 0.4078(9) 0.135(4) Uani 1 2 d SU . .
C8 C 0.2578(11) 0.5000 0.4942(11) 0.168(5) Uani 1 2 d SU . .
C9 C 0.2517(12) 0.5000 0.5825(14) 0.196(6) Uani 1 2 d SU . .
N41 N -0.342(4) 0.5000 0.184(4) 0.504(13) Uani 1 2 d SDU . .
N42 N -0.373(2) 0.5536(17) 0.145(3) 0.510(13) Uani 1 1 d DU . .
C41 C -0.214(2) 0.5344(19) 0.218(3) 0.470(15) Uani 1 1 d U . .
C44 C -0.263(5) 0.5000 0.218(5) 0.499(15) Uani 1 2 d SDU . .
C45 C -0.396(4) 0.5000 0.098(3) 0.497(13) Uani 1 2 d SDU . .
C46 C -0.3830(7) 0.4779(17) 0.0371(12) 0.349(12) Uani 1 1 d DU . .
C47 C -0.3981(5) 0.4516(4) -0.0420(10) 0.144(4) Uani 1 1 d . . .
C48 C -0.4063(5) 0.5000 -0.0910(7) 0.081(2) Uani 1 2 d SU . .
C49 C -0.4265(17) 0.5000 -0.1923(14) 0.272(12) Uani 1 2 d SU . .
O1W O 0.21453(14) 0.18365(12) 0.02389(15) 0.0386(6) Uani 1 1 d . . .
O2W O 0.0000 0.29780(15) 0.0000 0.0317(7) Uani 1 2 d S . .


_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 O11 2.136(2) . ?
Mn1 O12 2.149(2) 2 ?
Mn1 O21 2.123(3) 7_556 ?
Mn1 O31 2.228(2) . ?
Mn1 O1W 2.185(2) . ?
Mn1 O2W 2.2943(18) . ?
O11 C17 1.256(4) . ?
O12 Mn1 2.149(2) 2 ?
O12 C17 1.241(4) . ?
C11 C12 1.378(5) . ?
C11 C16 1.392(4) . ?
C11 C17 1.507(4) . ?
C12 H12A 0.9300 . ?
C12 C13 1.377(5) . ?
C13 H13A 0.9300 . ?
C13 C14 1.389(5) . ?
C14 C15 1.386(5) . ?
C14 C24 1.482(4) . ?
C15 H15A 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16A 0.9300 . ?
O21 Mn1 2.123(3) 7_556 ?
O21 C27 1.235(4) . ?
O22 C27 1.250(4) . ?
C21 C22 1.378(5) . ?
C21 C26 1.387(5) . ?
C21 C27 1.505(4) . ?
C22 H22A 0.9300 . ?
C22 C23 1.386(5) . ?
C23 H23A 0.9300 . ?
C23 C24 1.397(5) . ?
C24 C25 1.392(5) . ?
C25 H25A 0.9300 . ?
C25 C26 1.373(5) . ?
C26 H26A 0.9300 . ?
O31 C37 1.257(4) . ?
O32 C37 1.250(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.388(5) . ?
C31 C37 1.507(4) . ?
C32 H32A 0.9300 . ?
C32 C33 1.390(4) . ?
C33 H33A 0.9300 . ?
C33 C34 1.385(5) . ?
C34 C34 1.489(6) 2_554 ?
C34 C35 1.389(5) . ?
C35 H35A 0.9300 . ?
C35 C36 1.377(4) . ?
C36 H36A 0.9300 . ?
N1 N1 1.268(14) 6_565 ?
N1 C1 1.350(9) . ?
N1 C4 1.411(12) . ?
N2 C1 1.318(6) . ?
N2 C1 1.318(6) 6_565 ?
N2 C5 1.520(11) . ?
C1 H1A 0.9300 . ?
C5 C6 1.478(13) . ?
C6 C7 1.527(14) . ?
C7 C8 1.544(18) . ?
C8 C9 1.50(2) . ?
N41 N42 1.306(19) . ?
N41 N42 1.306(19) 6_565 ?
N41 C41 2.25(6) 6_565 ?
N41 C41 2.25(6) . ?
N41 C44 1.26(2) . ?
N41 C45 1.27(2) . ?
N42 N42 2.30(7) 6_565 ?
N42 C44 2.12(6) . ?
N42 C45 1.34(6) . ?
N42 C46 1.81(4) 6_565 ?
C41 C41 1.48(8) 6_565 ?
C41 C44 1.17(5) . ?
C44 N42 2.12(6) 6_565 ?
C44 C41 1.17(5) 6_565 ?
C45 N42 1.34(6) 6_565 ?
C45 C46 1.21(2) . ?
C45 C46 1.21(2) 6_565 ?
C45 C47 2.48(3) . ?
C45 C47 2.48(3) 6_565 ?
C46 N42 1.81(4) 6_565 ?
C46 C47 1.31(3) . ?
C46 C48 1.978(14) . ?
C47 C48 1.277(11) . ?
C48 C46 1.978(14) 6_565 ?
C48 C47 1.277(11) 6_565 ?
C48 C49 1.51(2) . ?
O2W Mn1 2.2943(18) 2 ?

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
O11 Mn1 O12 93.89(10) . 2 ?
O11 Mn1 O31 177.99(9) . . ?
O11 Mn1 O1W 90.26(9) . . ?
O11 Mn1 O2W 88.61(8) . . ?
O12 Mn1 O31 84.32(9) 2 . ?
O12 Mn1 O1W 90.60(9) 2 . ?
O12 Mn1 O2W 86.62(8) 2 . ?
O21 Mn1 O11 91.43(10) 7_556 . ?
O21 Mn1 O12 171.91(10) 7_556 2 ?
O21 Mn1 O31 90.25(10) 7_556 . ?
O21 Mn1 O1W 95.47(10) 7_556 . ?
O21 Mn1 O2W 87.42(10) 7_556 . ?
O31 Mn1 O2W 90.36(7) . . ?
O1W Mn1 O31 90.68(8) . . ?
O1W Mn1 O2W 176.92(9) . . ?
C17 O11 Mn1 132.6(2) . . ?
C17 O12 Mn1 137.4(2) . 2 ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C17 121.2(3) . . ?
C16 C11 C17 119.7(3) . . ?
C11 C12 H12A 119.6 . . ?
C11 C12 C13 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C24 121.4(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C24 120.7(3) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15A 119.2 . . ?
C11 C16 H16A 120.1 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16A 120.1 . . ?
O11 C17 C11 115.9(3) . . ?
O12 C17 O11 126.2(3) . . ?
O12 C17 C11 117.9(3) . . ?
C27 O21 Mn1 156.5(3) . 7_556 ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C27 121.0(3) . . ?
C26 C21 C27 120.6(3) . . ?
C21 C22 H22A 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C14 121.1(3) . . ?
C25 C24 C14 121.1(3) . . ?
C25 C24 C23 117.8(3) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25A 119.4 . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26A 119.5 . . ?
O21 C27 O22 124.9(3) . . ?
O21 C27 C21 117.2(3) . . ?
O22 C27 C21 117.8(3) . . ?
C37 O31 Mn1 123.79(19) . . ?
C32 C31 C37 122.3(3) . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 C37 119.6(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 H33A 119.2 . . ?
C32 C33 C34 121.6(3) . . ?
C34 C33 H33A 119.2 . . ?
C33 C34 C34 122.1(3) . 2_554 ?
C33 C34 C35 117.4(3) . . ?
C35 C34 C34 120.5(3) . 2_554 ?
C34 C35 H35A 119.2 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35A 119.2 . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36A 119.5 . . ?
O31 C37 C31 118.1(3) . . ?
O32 C37 O31 124.4(3) . . ?
O32 C37 C31 117.5(3) . . ?
N1 N1 C1 109.3(4) 6_565 . ?
N1 N1 C4 109.8(7) 6_565 . ?
C1 N1 C4 140.9(9) . . ?
C1 N2 C1 110.2(7) . 6_565 ?
C1 N2 C5 124.7(4) 6_565 . ?
C1 N2 C5 124.7(4) . . ?
N1 C1 H1A 127.2 . . ?
N2 C1 N1 105.6(6) . . ?
N2 C1 H1A 127.2 . . ?
N2 C5 C6 110.3(7) . . ?
C7 C6 C5 110.5(9) . . ?
C8 C7 C6 109.4(11) . . ?
C7 C8 C9 110.7(15) . . ?
N42 N41 N42 124(7) 6_565 . ?
N42 N41 C41 90(3) 6_565 6_565 ?
N42 N41 C41 90(3) . . ?
N42 N41 C41 125(5) 6_565 . ?
N42 N41 C41 125(5) . 6_565 ?
N42 N41 C44 111(5) . . ?
N42 N41 C44 111(5) 6_565 . ?
N42 N41 C45 63(3) 6_565 . ?
N42 N41 C45 63(3) . . ?
C41 N41 C41 38(3) . 6_565 ?
C44 N41 C41 21(2) . . ?
C44 N41 C41 21(2) . 6_565 ?
C44 N41 C45 127(8) . . ?
C45 N41 C41 116(5) . . ?
C45 N41 C41 116(5) . 6_565 ?
N41 N42 N42 28(3) . 6_565 ?
N41 N42 C44 34(2) . . ?
N41 N42 C45 57.4(18) . . ?
N41 N42 C46 87(4) . 6_565 ?
N42 N42 C44 57.0(19) 6_565 . ?
N42 N42 C46 68.0(15) 6_565 6_565 ?
C44 N42 C46 88(3) . 6_565 ?
C45 N42 N42 30.5(18) . 6_565 ?
C45 N42 C44 79(3) . . ?
C45 N42 C46 42.1(15) . 6_565 ?
C41 C41 N41 70.8(13) 6_565 . ?
C44 C41 N41 23(3) . . ?
C44 C41 C41 51(3) . 6_565 ?
N41 C44 N42 35(2) . . ?
N41 C44 N42 35(2) . 6_565 ?
N42 C44 N42 66(4) 6_565 . ?
C41 C44 N41 135(5) . . ?
C41 C44 N41 135(5) 6_565 . ?
C41 C44 N42 100(3) . . ?
C41 C44 N42 100(3) 6_565 6_565 ?
C41 C44 N42 150(7) . 6_565 ?
C41 C44 N42 150(7) 6_565 . ?
C41 C44 C41 79(6) . 6_565 ?
N41 C45 N42 60.1(19) . . ?
N41 C45 N42 60.1(19) . 6_565 ?
N41 C45 C47 133(4) . 6_565 ?
N41 C45 C47 133(4) . . ?
N42 C45 N42 119(4) . 6_565 ?
N42 C45 C47 91.9(19) 6_565 . ?
N42 C45 C47 91.9(19) . 6_565 ?
N42 C45 C47 139(3) . . ?
N42 C45 C47 139(3) 6_565 6_565 ?
C46 C45 N41 123(5) . . ?
C46 C45 N41 123(5) 6_565 . ?
C46 C45 N42 133(5) 6_565 6_565 ?
C46 C45 N42 90(3) 6_565 . ?
C46 C45 N42 133(5) . . ?
C46 C45 N42 90(3) . 6_565 ?
C46 C45 C46 46(4) . 6_565 ?
C46 C45 C47 49(2) . 6_565 ?
C46 C45 C47 10.6(18) . . ?
C46 C45 C47 10.6(18) 6_565 6_565 ?
C46 C45 C47 49(2) 6_565 . ?
C47 C45 C47 49.6(7) . 6_565 ?
N42 C46 C48 170(2) 6_565 . ?
C45 C46 N42 48(2) . 6_565 ?
C45 C46 C48 137(3) . . ?
C47 C46 N42 132(3) . 6_565 ?
C47 C46 C45 160(4) . . ?
C47 C46 C48 39.5(5) . . ?
C46 C47 C45 9.8(17) . . ?
C46 C47 C48 99.7(14) . . ?
C48 C47 C45 100.2(8) . . ?
C46 C48 C46 28(2) . 6_565 ?
C47 C48 C46 40.8(11) 6_565 6_565 ?
C47 C48 C46 68.5(15) . 6_565 ?
C47 C48 C46 68.5(15) 6_565 . ?
C47 C48 C46 40.8(11) . . ?
C47 C48 C47 109.3(14) . 6_565 ?
C47 C48 C49 125.3(7) . . ?
C47 C48 C49 125.3(7) 6_565 . ?
C49 C48 C46 166.1(11) . 6_565 ?
C49 C48 C46 166.1(11) . . ?
Mn1 O2W Mn1 116.40(14) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O11 C17 O12 29.5(6) . . . . ?
Mn1 O11 C17 C11 -150.1(2) . . . . ?
Mn1 O12 C17 O11 -48.8(5) 2 . . . ?
Mn1 O12 C17 C11 130.8(3) 2 . . . ?
Mn1 O21 C27 O22 -63.8(8) 7_556 . . . ?
Mn1 O21 C27 C21 118.2(6) 7_556 . . . ?
Mn1 O31 C37 O32 33.6(5) . . . . ?
Mn1 O31 C37 C31 -145.4(2) . . . . ?
O11 Mn1 O31 C37 35(3) . . . . ?
O11 Mn1 O2W Mn1 -51.02(8) . . . 2 ?
O12 Mn1 O11 C17 -67.6(3) 2 . . . ?
O12 Mn1 O31 C37 62.0(3) 2 . . . ?
O12 Mn1 O2W Mn1 42.96(7) 2 . . 2 ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
C12 C11 C17 O11 -6.3(5) . . . . ?
C12 C11 C17 O12 174.1(3) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C12 C13 C14 C24 -178.1(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C24 C23 36.7(5) . . . . ?
C13 C14 C24 C25 -144.0(4) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C14 C24 C25 C26 -175.1(4) . . . . ?
C15 C14 C24 C23 -141.7(4) . . . . ?
C15 C14 C24 C25 37.6(5) . . . . ?
C16 C11 C12 C13 -1.0(6) . . . . ?
C16 C11 C17 O11 169.3(3) . . . . ?
C16 C11 C17 O12 -10.3(5) . . . . ?
C17 C11 C12 C13 174.6(4) . . . . ?
C17 C11 C16 C15 -174.3(3) . . . . ?
O21 Mn1 O11 C17 106.3(3) 7_556 . . . ?
O21 Mn1 O31 C37 -112.0(3) 7_556 . . . ?
O21 Mn1 O2W Mn1 -142.52(7) 7_556 . . 2 ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C21 C26 C25 -2.1(6) . . . . ?
C22 C21 C27 O21 -4.8(5) . . . . ?
C22 C21 C27 O22 177.0(4) . . . . ?
C22 C23 C24 C14 175.9(3) . . . . ?
C22 C23 C24 C25 -3.4(6) . . . . ?
C23 C24 C25 C26 4.2(6) . . . . ?
C24 C14 C15 C16 178.5(4) . . . . ?
C24 C25 C26 C21 -1.4(6) . . . . ?
C26 C21 C22 C23 2.9(6) . . . . ?
C26 C21 C27 O21 177.7(4) . . . . ?
C26 C21 C27 O22 -0.5(5) . . . . ?
C27 C21 C22 C23 -174.7(3) . . . . ?
C27 C21 C26 C25 175.4(3) . . . . ?
O31 Mn1 O11 C17 -40(3) . . . . ?
O31 Mn1 O2W Mn1 127.25(7) . . . 2 ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C31 C36 C35 1.6(6) . . . . ?
C32 C31 C37 O31 -7.5(5) . . . . ?
C32 C31 C37 O32 173.4(3) . . . . ?
C32 C33 C34 C34 180.0(3) . . . 2_554 ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C34 C35 C36 -179.2(3) 2_554 . . . ?
C34 C35 C36 C31 -1.5(6) . . . . ?
C36 C31 C32 C33 -0.8(5) . . . . ?
C36 C31 C37 O31 170.6(3) . . . . ?
C36 C31 C37 O32 -8.5(5) . . . . ?
C37 C31 C32 C33 177.3(3) . . . . ?
C37 C31 C36 C35 -176.6(3) . . . . ?
N1 N1 C1 N2 0.3(5) 6_565 . . . ?
N2 C5 C6 C7 180.000(2) . . . . ?
C1 N2 C1 N1 -0.5(8) 6_565 . . . ?
C1 N2 C5 C6 -85.6(6) 6_565 . . . ?
C1 N2 C5 C6 85.6(6) . . . . ?
C4 N1 C1 N2 178.0(10) . . . . ?
C5 N2 C1 N1 -172.8(7) . . . . ?
C5 C6 C7 C8 180.000(2) . . . . ?
C6 C7 C8 C9 180.000(5) . . . . ?
N41 N42 C44 N42 23(6) . . . 6_565 ?
N41 N42 C44 C41 175(10) . . . . ?
N41 N42 C44 C41 91(11) . . . 6_565 ?
N41 N42 C45 N42 12(7) . . . 6_565 ?
N41 N42 C45 C46 -109(8) . . . . ?
N41 N42 C45 C46 -129(6) . . . 6_565 ?
N41 N42 C45 C47 -140(5) . . . 6_565 ?
N41 N42 C45 C47 -122(7) . . . . ?
N41 C41 C44 N42 55(11) . . . 6_565 ?
N41 C41 C44 N42 -4(8) . . . . ?
N41 C41 C44 C41 145(15) . . . 6_565 ?
N41 C45 C46 N42 54(3) . . . 6_565 ?
N41 C45 C46 C47 152(7) . . . . ?
N41 C45 C46 C48 -138(3) . . . . ?
N41 C45 C47 C46 -32(8) . . . . ?
N41 C45 C47 C48 -121(3) . . . . ?
N42 N41 N42 C44 -135(12) 6_565 . . . ?
N42 N41 N42 C45 -13(8) 6_565 . . . ?
N42 N41 N42 C46 -45(8) 6_565 . . 6_565 ?
N42 N41 C41 C41 -26(4) 6_565 . . 6_565 ?
N42 N41 C41 C41 -159(4) . . . 6_565 ?
N42 N41 C41 C44 174(13) . . . . ?
N42 N41 C41 C44 -54(11) 6_565 . . . ?
N42 N41 C44 N42 141(10) 6_565 . . . ?
N42 N41 C44 N42 -141(10) . . . 6_565 ?
N42 N41 C44 C41 135(9) 6_565 . . . ?
N42 N41 C44 C41 -7(14) . . . . ?
N42 N41 C44 C41 -135(9) . . . 6_565 ?
N42 N41 C44 C41 7(14) 6_565 . . 6_565 ?
N42 N41 C45 N42 168(7) 6_565 . . . ?
N42 N41 C45 N42 -168(7) . . . 6_565 ?
N42 N41 C45 C46 -124(5) 6_565 . . 6_565 ?
N42 N41 C45 C46 68(5) . . . 6_565 ?
N42 N41 C45 C46 124(5) . . . . ?
N42 N41 C45 C46 -68(5) 6_565 . . . ?
N42 N41 C45 C47 -131(4) 6_565 . . 6_565 ?
N42 N41 C45 C47 131(4) . . . . ?
N42 N41 C45 C47 -62(5) 6_565 . . . ?
N42 N41 C45 C47 62(5) . . . 6_565 ?
N42 N42 C44 N41 -23(6) 6_565 . . . ?
N42 N42 C44 C41 152(7) 6_565 . . . ?
N42 N42 C44 C41 67(9) 6_565 . . 6_565 ?
N42 N42 C45 N41 -12(7) 6_565 . . . ?
N42 N42 C45 C46 -122(11) 6_565 . . . ?
N42 N42 C45 C46 -141(8) 6_565 . . 6_565 ?
N42 N42 C45 C47 -134(11) 6_565 . . . ?
N42 N42 C45 C47 -152(7) 6_565 . . 6_565 ?
N42 C45 C46 N42 132(9) . . . 6_565 ?
N42 C45 C46 C47 -130(10) . . . . ?
N42 C45 C46 C47 98(9) 6_565 . . . ?
N42 C45 C46 C48 168(2) 6_565 . . . ?
N42 C45 C46 C48 -60(9) . . . . ?
N42 C45 C47 C46 -82(9) 6_565 . . . ?
N42 C45 C47 C46 59(11) . . . . ?
N42 C45 C47 C48 -29(6) . . . . ?
N42 C45 C47 C48 -170(3) 6_565 . . . ?
N42 C46 C47 C45 79(9) 6_565 . . . ?
N42 C46 C47 C48 172.9(18) 6_565 . . . ?
N42 C46 C48 C46 146(11) 6_565 . . 6_565 ?
N42 C46 C48 C47 -33(11) 6_565 . . . ?
N42 C46 C48 C47 146(11) 6_565 . . 6_565 ?
N42 C46 C48 C49 -29(13) 6_565 . . . ?
C41 N41 N42 N42 133(9) . . . 6_565 ?
C41 N41 N42 N42 117(10) 6_565 . . 6_565 ?
C41 N41 N42 C44 -2(5) . . . . ?
C41 N41 N42 C44 -18(5) 6_565 . . . ?
C41 N41 N42 C45 120(4) . . . . ?
C41 N41 N42 C45 104(6) 6_565 . . . ?
C41 N41 N42 C46 72(4) 6_565 . . 6_565 ?
C41 N41 N42 C46 88(2) . . . 6_565 ?
C41 N41 C41 C44 -28(12) 6_565 . . . ?
C41 N41 C44 N42 -7(14) 6_565 . . 6_565 ?
C41 N41 C44 N42 135(9) 6_565 . . . ?
C41 N41 C44 N42 -135(9) . . . 6_565 ?
C41 N41 C44 N42 7(14) . . . . ?
C41 N41 C44 C41 -128(21) . . . 6_565 ?
C41 N41 C44 C41 128(21) 6_565 . . . ?
C41 N41 C45 N42 118(5) . . . 6_565 ?
C41 N41 C45 N42 -75(3) . . . . ?
C41 N41 C45 N42 -118(5) 6_565 . . . ?
C41 N41 C45 N42 75(3) 6_565 . . 6_565 ?
C41 N41 C45 C46 49(3) . . . . ?
C41 N41 C45 C46 7(5) 6_565 . . . ?
C41 N41 C45 C46 -49(3) 6_565 . . 6_565 ?
C41 N41 C45 C46 -7(5) . . . 6_565 ?
C41 N41 C45 C47 13(4) 6_565 . . . ?
C41 N41 C45 C47 56(2) . . . . ?
C41 N41 C45 C47 -13(4) . . . 6_565 ?
C41 N41 C45 C47 -56(2) 6_565 . . 6_565 ?
C41 C41 C44 N41 -145(15) 6_565 . . . ?
C41 C41 C44 N42 -149(7) 6_565 . . . ?
C41 C41 C44 N42 -91(10) 6_565 . . 6_565 ?
C44 N41 N42 N42 135(12) . . . 6_565 ?
C44 N41 N42 C45 122(8) . . . . ?
C44 N41 N42 C46 91(6) . . . 6_565 ?
C44 N41 C41 C41 28(12) . . . 6_565 ?
C44 N41 C45 N42 96(4) . . . 6_565 ?
C44 N41 C45 N42 -96(4) . . . . ?
C44 N41 C45 C46 28(3) . . . . ?
C44 N41 C45 C46 -28(3) . . . 6_565 ?
C44 N41 C45 C47 -35(3) . . . 6_565 ?
C44 N41 C45 C47 35(3) . . . . ?
C44 N42 C45 N41 29(4) . . . . ?
C44 N42 C45 N42 41(7) . . . 6_565 ?
C44 N42 C45 C46 -81(6) . . . . ?
C44 N42 C45 C46 -100(4) . . . 6_565 ?
C44 N42 C45 C47 -93(5) . . . . ?
C44 N42 C45 C47 -111(2) . . . 6_565 ?
C45 N41 N42 N42 13(8) . . . 6_565 ?
C45 N41 N42 C44 -122(8) . . . . ?
C45 N41 N42 C46 -31(3) . . . 6_565 ?
C45 N41 C41 C41 -100(2) . . . 6_565 ?
C45 N41 C41 C44 -127(12) . . . . ?
C45 N41 C44 N42 71(5) . . . . ?
C45 N41 C44 N42 -71(5) . . . 6_565 ?
C45 N41 C44 C41 64(11) . . . . ?
C45 N41 C44 C41 -64(11) . . . 6_565 ?
C45 N42 C44 N41 -47(6) . . . . ?
C45 N42 C44 N42 -23(3) . . . 6_565 ?
C45 N42 C44 C41 44(10) . . . 6_565 ?
C45 N42 C44 C41 129(6) . . . . ?
C45 C46 C47 C48 93(9) . . . . ?
C45 C46 C48 C46 30(5) . . . 6_565 ?
C45 C46 C48 C47 -149(5) . . . . ?
C45 C46 C48 C47 30(5) . . . 6_565 ?
C45 C46 C48 C49 -145(7) . . . . ?
C45 C47 C48 C46 9.5(16) . . . 6_565 ?
C45 C47 C48 C46 10.0(17) . . . . ?
C45 C47 C48 C47 8.6(18) . . . 6_565 ?
C45 C47 C48 C49 -169(2) . . . . ?
C46 N42 C44 N41 -88(7) 6_565 . . . ?
C46 N42 C44 N42 -65(2) 6_565 . . 6_565 ?
C46 N42 C44 C41 87(6) 6_565 . . . ?
C46 N42 C44 C41 3(10) 6_565 . . 6_565 ?
C46 N42 C45 N41 129(6) 6_565 . . . ?
C46 N42 C45 N42 141(8) 6_565 . . 6_565 ?
C46 N42 C45 C46 20(3) 6_565 . . . ?
C46 N42 C45 C47 -10.5(18) 6_565 . . 6_565 ?
C46 N42 C45 C47 7(3) 6_565 . . . ?
C46 C45 C46 N42 160(4) 6_565 . . 6_565 ?
C46 C45 C46 C47 -102(9) 6_565 . . . ?
C46 C45 C46 C48 -32(5) 6_565 . . . ?
C46 C45 C47 C46 69(10) 6_565 . . . ?
C46 C45 C47 C48 -88(9) . . . . ?
C46 C45 C47 C48 -19(3) 6_565 . . . ?
C46 C47 C48 C46 -0.4(4) . . . 6_565 ?
C46 C47 C48 C47 -1.4(13) . . . 6_565 ?
C46 C47 C48 C49 -178.8(14) . . . . ?
C47 C45 C46 N42 -98(9) . . . 6_565 ?
C47 C45 C46 N42 174(2) 6_565 . . 6_565 ?
C47 C45 C46 C47 -88(8) 6_565 . . . ?
C47 C45 C46 C48 70(8) . . . . ?
C47 C45 C46 C48 -18(3) 6_565 . . . ?
C47 C45 C47 C46 83(9) 6_565 . . . ?
C47 C45 C47 C48 -5.4(11) 6_565 . . . ?
C47 C46 C48 C46 179.2(8) . . . 6_565 ?
C47 C46 C48 C47 178.6(13) . . . 6_565 ?
C47 C46 C48 C49 4(5) . . . . ?
C48 C46 C47 C45 -93(9) . . . . ?
O1W Mn1 O11 C17 -158.2(3) . . . . ?
O1W Mn1 O31 C37 152.6(3) . . . . ?
O1W Mn1 O2W Mn1 17.4(12) . . . 2 ?
O2W Mn1 O11 C17 18.9(3) . . . . ?
O2W Mn1 O31 C37 -24.5(3) . . . . ?

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

data_12_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mf1
_database_code_depnum_ccdc_archive 'CCDC 1558383'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C84 H48 Mn4 O30), C8 N3, C N, C7 N2'
_chemical_formula_sum            'C58 H24 Mn2 N6 O15'
_chemical_formula_weight         1154.71
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   18.1583(12)
_cell_length_b                   21.2584(12)
_cell_length_c                   16.2295(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.484(6)
_cell_angle_gamma                90.00
_cell_volume                     5506.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5950
_cell_measurement_theta_min      3.3810
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25999
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.47
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3463
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1028P)²+6.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N2, C5
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 C11, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 N1, C4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C41, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 C46, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C11, C12
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N42, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 O22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.387454(11) 0.258618(11) 0.485693(12) 0.03316(7) Uani 1 d . . 1 . . .
O11 O 0.30898(6) 0.18967(6) 0.38997(7) 0.0540(4) Uani 1 d . . 1 . . .
O12 O 0.19658(6) 0.13583(7) 0.36419(6) 0.0587(4) Uani 1 d . . 1 . . .
O21 O -0.02374(5) 0.18192(6) -0.40477(6) 0.0453(3) Uani 1 d . . 1 . . .
O22 O 0.10874(5) 0.18904(6) -0.37606(6) 0.0471(3) Uani 1 d . . 1 . U .
C11 C 0.22115(8) 0.15482(8) 0.23641(9) 0.0373(4) Uani 1 d . . 1 . U .
C12 C 0.26681(8) 0.18580(8) 0.20178(9) 0.0418(5) Uani 1 d . . 1 . U .
H12 H 0.3146 0.2080 0.2424 0.050 Uiso 1 calc . . 1 R . .
C13 C 0.24224(8) 0.18435(8) 0.10663(10) 0.0436(5) Uani 1 d . . 1 . . .
H13 H 0.2741 0.2052 0.0843 0.052 Uiso 1 calc . . 1 R . .
C14 C 0.17105(8) 0.15230(8) 0.04478(9) 0.0402(5) Uani 1 d . . 1 . . .
C15 C 0.12773(9) 0.11867(9) 0.08138(9) 0.0466(5) Uani 1 d . . 1 . . .
H15 H 0.0815 0.0948 0.0415 0.056 Uiso 1 calc . . 1 R . .
C16 C 0.15207(8) 0.12016(9) 0.17528(9) 0.0439(5) Uani 1 d . . 1 . U .
H16 H 0.1218 0.0976 0.1982 0.053 Uiso 1 calc . . 1 R . .
C17 C 0.24334(8) 0.16084(8) 0.33800(9) 0.0395(5) Uani 1 d . . 1 . . .
C21 C 0.08316(8) 0.16870(7) -0.25033(9) 0.0342(4) Uani 1 d . . 1 . . .
C22 C 0.16754(8) 0.16238(9) -0.18893(9) 0.0452(5) Uani 1 d . . 1 . . .
H22 H 0.2057 0.1628 -0.2118 0.054 Uiso 1 calc . . 1 R . .
C23 C 0.19590(8) 0.15548(9) -0.09410(10) 0.0481(5) Uani 1 d . . 1 . . .
H23 H 0.2530 0.1507 -0.0540 0.058 Uiso 1 calc . . 1 R . .
C24 C 0.14106(8) 0.15560(8) -0.05749(9) 0.0391(5) Uani 1 d . . 1 . . .
C25 C 0.05588(8) 0.16072(9) -0.12017(9) 0.0452(5) Uani 1 d . . 1 . . .
H25 H 0.0174 0.1597 -0.0977 0.054 Uiso 1 calc . . 1 R . .
C26 C 0.02781(8) 0.16728(8) -0.21440(9) 0.0395(5) Uani 1 d . . 1 . . .
H26 H -0.0294 0.1708 -0.2549 0.047 Uiso 1 calc . . 1 R . .
C27 C 0.05362(8) 0.18064(7) -0.35199(9) 0.0354(4) Uani 1 d . . 1 . U .
O31 O 0.38816(5) 0.20524(6) 0.60371(6) 0.0447(3) Uani 1 d . . 1 . . .
O32 O 0.50916(6) 0.15501(6) 0.65430(6) 0.0541(4) Uani 1 d . . 1 . . .
C31 C 0.46404(8) 0.17866(7) 0.76476(9) 0.0363(4) Uani 1 d . . 1 . . .
C32 C 0.40302(8) 0.19906(8) 0.78589(9) 0.0437(5) Uani 1 d . . 1 . . .
H32 H 0.3517 0.2124 0.7377 0.052 Uiso 1 calc . . 1 R . .
C33 C 0.41638(8) 0.20009(9) 0.87683(9) 0.0450(5) Uani 1 d . . 1 . . .
H33 H 0.3738 0.2138 0.8888 0.054 Uiso 1 calc . . 1 R . .
C34 C 0.49190(8) 0.18113(8) 0.95074(9) 0.0389(5) Uani 1 d . . 1 . . .
C35 C 0.55295(8) 0.16018(9) 0.92882(9) 0.0482(5) Uani 1 d . . 1 . . .
H35 H 0.6041 0.1463 0.9767 0.058 Uiso 1 calc . . 1 R . .
C36 C 0.53947(8) 0.15946(9) 0.83801(9) 0.0462(5) Uani 1 d . . 1 . . .
H36 H 0.5819 0.1458 0.8257 0.055 Uiso 1 calc . . 1 R . .
C37 C 0.45297(8) 0.17918(8) 0.66696(9) 0.0383(4) Uani 1 d . . 1 . . .
N1 N 0.37128(10) 0.03119(14) 0.46500(13) 0.1366(13) Uani 1 d . . 1 . U .
N2 N 0.39727(12) 0.0000 0.35628(15) 0.0639(8) Uani 1 d . . 2 S TU P
C1 C 0.38746(12) 0.05279(11) 0.39750(16) 0.0849(8) Uani 1 d . . 1 . U .
C4 C 0.3559(2) 0.0501(2) 0.5387(2) 0.1848(13) Uani 1 d . . 1 . U .
C5 C 0.41311(19) 0.0000 0.2735(2) 0.1029(14) Uani 1 d . . 2 S TU P
C6 C 0.32940(19) 0.0000 0.1853(2) 0.0826(11) Uani 1 d . . 2 S TU P
C7 C 0.3459(3) 0.0000 0.1004(3) 0.1218(16) Uani 1 d . . 2 S TU P
C8 C 0.2627(3) 0.0000 0.0080(3) 0.135(2) Uani 1 d . . 2 S T P
N41 N 0.3049(4) 0.0000 0.7528(5) 0.380(7) Uani 1 d . . 2 S T P
N42 N 0.12346(19) 0.04917(16) 0.5385(2) 0.1915(12) Uani 1 d . . 1 . U .
C41 C 0.1850(5) 0.0376(3) 0.6797(4) 0.458(4) Uani 1 d . . 1 . U .
C44 C 0.4035(4) 0.0000 0.8343(7) 0.268(5) Uani 1 d . . 2 S T P
C45 C 0.1372(2) 0.0000 0.5822(3) 0.1226(11) Uani 1 d . . 2 S TU P
C47 C 0.09631(17) 0.0000 0.4327(2) 0.0791(10) Uani 1 d . . 2 S TU P
C48 C 0.0658(4) 0.0000 0.3383(5) 0.281(6) Uani 1 d . . 2 S T P
O1W O 0.5000 0.20184(7) 0.5000 0.0357(4) Uani 1 d . . 2 S T P
O2W O 0.28518(5) 0.31736(5) 0.47536(6) 0.0426(3) Uani 1 d . . 1 . . .
C46 C 0.1074(2) 0.05262(17) 0.4668(3) 0.1664(12) Uani 1 d . . 1 . U .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.1168(11) . ?
Mn1 O21 2.1504(10) 8_556 ?
Mn1 O22 2.1275(11) 7 ?
Mn1 O31 2.2210(11) . ?
Mn1 O1W 2.2880(8) . ?
Mn1 O2W 2.1770(11) . ?
O11 C17 1.2445(16) . ?
O12 C17 1.236(2) . ?
O21 Mn1 2.1504(10) 8_454 ?
O21 C27 1.2491(15) . ?
O22 Mn1 2.1275(11) 7 ?
O22 C27 1.249(2) . ?
C11 C12 1.372(2) . ?
C11 C16 1.3833(19) . ?
C11 C17 1.505(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.3802(19) . ?
C14 C15 1.389(2) . ?
C14 C24 1.481(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(2) . ?
C16 H16 0.9300 . ?
C21 C22 1.3792(17) . ?
C21 C26 1.382(2) . ?
C21 C27 1.4934(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(2) . ?
C24 C25 1.3922(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(2) . ?
C26 H26 0.9300 . ?
O31 C37 1.2623(15) . ?
O32 C37 1.244(2) . ?
C31 C32 1.377(2) . ?
C31 C36 1.3794(17) . ?
C31 C37 1.502(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.3831(17) . ?
C34 C34 1.481(3) 2_657 ?
C34 C35 1.389(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(2) . ?
C36 H36 0.9300 . ?
N1 N1 1.326(6) 6 ?
N1 C1 1.343(4) . ?
N1 C4 1.410(5) . ?
N2 C1 1.361(3) . ?
N2 C1 1.361(3) 6 ?
N2 C5 1.502(5) . ?
C5 C6 1.511(4) . ?
C6 C7 1.542(6) . ?
C7 C8 1.538(5) . ?
N41 C44 1.642(9) . ?
N42 C45 1.220(4) . ?
N42 C47 1.864(5) . ?
N42 C46 1.058(6) . ?
C41 C41 1.597(14) 6 ?
C41 C45 1.608(6) . ?
C45 N42 1.220(4) 6 ?
C45 C41 1.608(6) 6 ?
C45 C46 2.020(6) 6 ?
C45 C46 2.020(6) . ?
C47 N42 1.864(5) 6 ?
C47 C48 1.358(8) . ?
C47 C46 1.222(4) . ?
C47 C46 1.222(4) 6 ?
O1W Mn1 2.2880(8) 2_656 ?
C46 C46 2.237(7) 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
O11 Mn1 O21 172.17(4) . 8_556 ?
O11 Mn1 O22 91.57(4) . 7 ?
O11 Mn1 O31 90.24(4) . . ?
O11 Mn1 O1W 88.00(4) . . ?
O11 Mn1 O2W 95.15(4) . . ?
O21 Mn1 O31 83.90(4) 8_556 . ?
O21 Mn1 O1W 86.84(4) 8_556 . ?
O21 Mn1 O2W 90.13(4) 8_556 . ?
O22 Mn1 O21 94.20(4) 7 8_556 ?
O22 Mn1 O31 177.90(3) 7 . ?
O22 Mn1 O1W 88.69(4) 7 . ?
O22 Mn1 O2W 90.13(4) 7 . ?
O31 Mn1 O1W 90.31(3) . . ?
O2W Mn1 O31 90.77(4) . . ?
O2W Mn1 O1W 176.66(4) . . ?
C17 O11 Mn1 158.47(12) . . ?
C27 O21 Mn1 137.25(11) . 8_454 ?
C27 O22 Mn1 133.40(8) . 7 ?
C12 C11 C16 118.72(13) . . ?
C12 C11 C17 120.65(12) . . ?
C16 C11 C17 120.57(15) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.57(13) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.84(16) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 117.92(13) . . ?
C13 C14 C24 120.52(15) . . ?
C15 C14 C24 121.54(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.06(14) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.75(16) . . ?
C15 C16 H16 119.6 . . ?
O11 C17 C11 116.99(15) . . ?
O12 C17 O11 124.87(14) . . ?
O12 C17 C11 118.12(12) . . ?
C22 C21 C27 120.31(14) . . ?
C26 C21 C22 118.28(13) . . ?
C26 C21 C27 121.31(11) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.79(16) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.19(12) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C14 121.78(11) . . ?
C23 C24 C25 117.60(13) . . ?
C25 C24 C14 120.60(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.08(16) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.01(12) . . ?
C25 C26 H26 119.5 . . ?
O21 C27 C21 117.08(14) . . ?
O22 C27 O21 126.13(13) . . ?
O22 C27 C21 116.79(11) . . ?
C37 O31 Mn1 123.04(10) . . ?
C32 C31 C36 117.70(14) . . ?
C32 C31 C37 122.88(11) . . ?
C36 C31 C37 119.37(14) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.37(12) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.33(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C34 122.71(17) . 2_657 ?
C33 C34 C35 116.97(13) . . ?
C35 C34 C34 120.30(13) . 2_657 ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.50(12) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.13(16) . . ?
C35 C36 H36 119.4 . . ?
O31 C37 C31 117.74(14) . . ?
O32 C37 O31 124.55(14) . . ?
O32 C37 C31 117.69(11) . . ?
N1 N1 C1 109.99(16) 6 . ?
N1 N1 C4 106.6(2) 6 . ?
C1 N1 C4 143.4(3) . . ?
C1 N2 C1 111.1(3) 6 . ?
C1 N2 C5 124.44(15) 6 . ?
C1 N2 C5 124.44(15) . . ?
N1 C1 N2 104.5(2) . . ?
C6 C5 N2 108.2(3) . . ?
C5 C6 C7 108.1(3) . . ?
C8 C7 C6 110.6(4) . . ?
C45 N42 C47 86.9(3) . . ?
C46 N42 C45 124.8(4) . . ?
C46 N42 C47 38.1(2) . . ?
C41 C41 C45 60.2(3) 6 . ?
N42 C45 N42 117.9(5) 6 . ?
N42 C45 C41 90.6(3) . . ?
N42 C45 C41 149.6(4) . 6 ?
N42 C45 C41 149.6(4) 6 . ?
N42 C45 C41 90.6(3) 6 6 ?
N42 C45 C46 25.5(2) 6 6 ?
N42 C45 C46 92.6(3) 6 . ?
N42 C45 C46 92.6(3) . 6 ?
N42 C45 C46 25.5(2) . . ?
C41 C45 C41 59.6(5) . 6 ?
C41 C45 C46 165.3(4) . 6 ?
C41 C45 C46 114.7(3) 6 6 ?
C41 C45 C46 165.3(4) 6 . ?
C41 C45 C46 114.7(3) . . ?
C46 C45 C46 67.2(3) 6 . ?
N42 C47 N42 68.2(2) . 6 ?
C48 C47 N42 145.61(13) . 6 ?
C48 C47 N42 145.61(13) . . ?
C46 C47 N42 32.3(2) . . ?
C46 C47 N42 32.3(2) 6 6 ?
C46 C47 N42 100.5(3) . 6 ?
C46 C47 N42 100.5(3) 6 . ?
C46 C47 C48 113.7(2) . . ?
C46 C47 C48 113.7(2) 6 . ?
C46 C47 C46 132.6(5) . 6 ?
Mn1 O1W Mn1 116.32(7) 2_656 . ?
N42 C46 C45 29.7(2) . . ?
N42 C46 C47 109.5(4) . . ?
N42 C46 C46 86.0(3) . 6 ?
C45 C46 C46 56.38(13) . 6 ?
C47 C46 C45 80.0(3) . . ?
C47 C46 C46 23.7(2) . 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 O11 C17 O12 -59.2(4) . . . . ?
Mn1 O11 C17 C11 122.5(3) . . . . ?
Mn1 O21 C27 O22 -46.3(2) 8_454 . . . ?
Mn1 O21 C27 C21 132.92(13) 8_454 . . . ?
Mn1 O22 C27 O21 28.6(2) 7 . . . ?
Mn1 O22 C27 C21 -150.65(10) 7 . . . ?
Mn1 O31 C37 O32 -33.9(2) . . . . ?
Mn1 O31 C37 C31 144.53(11) . . . . ?
O11 Mn1 O31 C37 113.23(12) . . . . ?
O11 Mn1 O1W Mn1 142.56(3) . . . 2_656 ?
O21 Mn1 O11 C17 121.8(4) 8_556 . . . ?
O21 Mn1 O31 C37 -61.56(12) 8_556 . . . ?
O21 Mn1 O1W Mn1 -43.34(3) 8_556 . . 2_656 ?
O22 Mn1 O11 C17 -100.7(3) 7 . . . ?
O22 Mn1 O31 C37 -36.2(13) 7 . . . ?
O22 Mn1 O1W Mn1 50.94(3) 7 . . 2_656 ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C11 C16 C15 -2.4(2) . . . . ?
C12 C11 C17 O11 -6.9(2) . . . . ?
C12 C11 C17 O12 174.70(15) . . . . ?
C12 C13 C14 C15 -3.7(3) . . . . ?
C12 C13 C14 C24 174.57(15) . . . . ?
C13 C14 C15 C16 3.7(3) . . . . ?
C13 C14 C24 C23 38.8(2) . . . . ?
C13 C14 C24 C25 -139.41(17) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C14 C24 C25 C26 176.37(16) . . . . ?
C15 C14 C24 C23 -143.05(18) . . . . ?
C15 C14 C24 C25 38.8(2) . . . . ?
C16 C11 C12 C13 2.4(2) . . . . ?
C16 C11 C17 O11 175.97(15) . . . . ?
C16 C11 C17 O12 -2.4(2) . . . . ?
C17 C11 C12 C13 -174.73(15) . . . . ?
C17 C11 C16 C15 174.73(15) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C21 C27 O21 175.58(15) . . . . ?
C22 C21 C27 O22 -5.1(2) . . . . ?
C22 C23 C24 C14 -176.04(17) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C14 C15 C16 -174.54(16) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C26 C21 C27 O21 -8.2(2) . . . . ?
C26 C21 C27 O22 171.15(15) . . . . ?
C27 C21 C22 C23 175.71(16) . . . . ?
C27 C21 C26 C25 -175.37(15) . . . . ?
O31 Mn1 O11 C17 80.4(3) . . . . ?
O31 Mn1 O1W Mn1 -127.21(3) . . . 2_656 ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C32 C31 C37 O31 7.1(2) . . . . ?
C32 C31 C37 O32 -174.27(16) . . . . ?
C32 C33 C34 C34 -179.46(13) . . . 2_657 ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 1.2(3) . . . . ?
C34 C34 C35 C36 179.75(14) 2_657 . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
C36 C31 C37 O31 -170.11(15) . . . . ?
C36 C31 C37 O32 8.5(2) . . . . ?
C37 C31 C32 C33 -177.59(16) . . . . ?
C37 C31 C36 C35 177.94(16) . . . . ?
N1 N1 C1 N2 0.04(15) 6 . . . ?
N2 C5 C6 C7 180.0 . . . . ?
C1 N2 C1 N1 -0.1(3) 6 . . . ?
C1 N2 C5 C6 -88.59(18) . . . . ?
C1 N2 C5 C6 88.59(18) 6 . . . ?
C4 N1 C1 N2 177.9(3) . . . . ?
C5 N2 C1 N1 177.45(19) . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
N42 C45 C46 N42 173.2(7) 6 . . . ?
N42 C45 C46 C47 -173.3(6) . . . . ?
N42 C45 C46 C47 -0.1(3) 6 . . . ?
N42 C45 C46 C46 -175.2(5) . . . 6 ?
N42 C45 C46 C46 -2.1(2) 6 . . 6 ?
N42 C47 C46 N42 -3.5(4) 6 . . . ?
N42 C47 C46 C45 3.5(3) . . . . ?
N42 C47 C46 C45 0.1(2) 6 . . . ?
N42 C47 C46 C46 4.1(5) 6 . . 6 ?
N42 C47 C46 C46 7.6(9) . . . 6 ?
C41 C41 C45 N42 -173.5(4) 6 . . . ?
C41 C41 C45 N42 -13.0(8) 6 . . 6 ?
C41 C41 C45 C46 -70.6(12) 6 . . 6 ?
C41 C41 C45 C46 -164.7(4) 6 . . . ?
C41 C45 C46 N42 -84.2(14) 6 . . . ?
C41 C45 C46 N42 -20.8(6) . . . . ?
C41 C45 C46 C47 102.5(13) 6 . . . ?
C41 C45 C46 C47 166.0(4) . . . . ?
C41 C45 C46 C46 100.5(13) 6 . . 6 ?
C41 C45 C46 C46 164.0(5) . . . 6 ?
C45 N42 C47 N42 2.1(3) . . . 6 ?
C45 N42 C47 C48 173.7(7) . . . . ?
C45 N42 C47 C46 0.1(4) . . . 6 ?
C45 N42 C47 C46 -174.2(5) . . . . ?
C45 N42 C46 C47 7.1(6) . . . . ?
C45 N42 C46 C46 4.0(4) . . . 6 ?
C47 N42 C45 N42 -3.4(5) . . . 6 ?
C47 N42 C45 C41 154.4(10) . . . 6 ?
C47 N42 C45 C41 165.6(4) . . . . ?
C47 N42 C45 C46 -0.1(2) . . . 6 ?
C47 N42 C45 C46 4.4(4) . . . . ?
C47 N42 C46 C45 -7.1(6) . . . . ?
C47 N42 C46 C46 -3.1(3) . . . 6 ?
C48 C47 C46 N42 172.6(5) . . . . ?
C48 C47 C46 C45 176.1(5) . . . . ?
C48 C47 C46 C46 -179.8(9) . . . 6 ?
O1W Mn1 O11 C17 170.7(3) . . . . ?
O1W Mn1 O31 C37 25.23(12) . . . . ?
O2W Mn1 O11 C17 -10.4(3) . . . . ?
O2W Mn1 O31 C37 -151.61(12) . . . . ?
O2W Mn1 O1W Mn1 -18.4(5) . . . 2_656 ?
C46 N42 C45 N42 -7.7(8) . . . 6 ?
C46 N42 C45 C41 150.0(9) . . . 6 ?
C46 N42 C45 C41 161.2(5) . . . . ?
C46 N42 C45 C46 -4.4(4) . . . 6 ?
C46 N42 C47 N42 176.3(4) . . . 6 ?
C46 N42 C47 C48 -12.1(8) . . . . ?
C46 N42 C47 C46 174.3(6) . . . 6 ?
C46 C45 C46 N42 175.2(5) 6 . . . ?
C46 C45 C46 C47 2.0(3) 6 . . . ?
C46 C47 C46 N42 -7.6(9) 6 . . . ?
C46 C47 C46 C45 -4.1(6) 6 . . . ?

_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_2
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mj4
_database_code_depnum_ccdc_archive 'CCDC 1558386'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_audit_creation_date             2017-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C162 H102 Mn9 O52, 2(H2 O), 2(C8 H15 N2), C15 H8 N4, 2(C8 H13 N2)'
_chemical_formula_sum            'C209 H170 Mn9 N12 O54'
_chemical_formula_weight         4208.03
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.5482(4)
_cell_length_b                   15.5614(5)
_cell_length_c                   27.8886(9)
_cell_angle_alpha                102.9370(10)
_cell_angle_beta                 92.1900(10)
_cell_angle_gamma                112.3730(10)
_cell_volume                     5249.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    76894
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.357
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2165
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            179532
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      153.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode generator'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                15981
_reflns_number_total             18384
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         18384
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1244P)²+13.1807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C5-C6
 1.4 with sigma of 0.01
 C7-C8
 1.45 with sigma of 0.01
 C5-C8
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(O81) \\sim Ueq, Uanis(O132) \\sim Ueq, Uanis(N151)
\\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C131(H131)
4.c Secondary CH2 refined with riding coordinates:
 C145(H14D,H14E), C146(H14F,H14G), C147(H14H,H14I), C6(H6A,H6B), C7(H7A,H7B)
4.d Me refined with riding coordinates:
 C122(H12A,H12B,H12C), C132(H13A,H13B,H13C), C144(H14A,H14B,H14C), C148(H14J,
 H14K,H14L), C154(H15A,H15B,H15C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
4.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46), C52(H52), C53(H53), C55(H55), C56(H56), C62(H62), C63(H63),
 C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83),
  C85(H85), C86(H86), C92(H92), C93(H93), C95(H95), C96(H96), C102(H102),
 C103(H103), C105(H105), C106(H106), C112(H112), C113(H113), C115(H115),
 C116(H116), C141(H141), C143(H143), C142(H142), C152(H152), C1(H1), C3(H3),
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.0000 0.5000 0.0000 0.02259(19) Uani 1 d . . 2 S T P
Mn2 Mn 0.27272(4) 0.96353(4) 0.70209(2) 0.02248(15) Uani 1 d . . 1 . . .
Mn3 Mn 0.35914(5) 1.09601(4) 0.83045(2) 0.03274(17) Uani 1 d . . 1 . . .
Mn4 Mn 0.24145(5) 0.61639(5) -0.05093(2) 0.03815(19) Uani 1 d . . 1 . . .
Mn5 Mn 0.23283(5) 0.85122(5) 0.57545(2) 0.03352(17) Uani 1 d . . 1 . . .
C11 C 0.3139(3) 1.2717(3) 0.73628(19) 0.0382(10) Uani 1 d . . 1 . . .
C12 C 0.3593(4) 1.3621(3) 0.7690(2) 0.0418(11) Uani 1 d . . 1 . . .
H12 H 0.3919 1.3699 0.8014 0.050 Uiso 1 calc . . 1 R . .
C13 C 0.3574(4) 1.4414(3) 0.75488(19) 0.0412(10) Uani 1 d . . 1 . . .
H13 H 0.3900 1.5032 0.7775 0.049 Uiso 1 calc . . 1 R . .
C14 C 0.3094(4) 1.4323(3) 0.70864(19) 0.0400(10) Uani 1 d . . 1 . . .
C15 C 0.2628(4) 1.3405(3) 0.67549(19) 0.0454(11) Uani 1 d . . 1 . . .
H15 H 0.2296 1.3327 0.6433 0.054 Uiso 1 calc . . 1 R . .
C16 C 0.2651(4) 1.2615(3) 0.6896(2) 0.0463(11) Uani 1 d . . 1 . . .
H16 H 0.2329 1.1996 0.6670 0.056 Uiso 1 calc . . 1 R . .
C17 C 0.3162(3) 1.1853(3) 0.7512(2) 0.0410(11) Uani 1 d . . 1 . . .
C21 C 0.2848(4) 1.6732(3) 0.66681(17) 0.0373(10) Uani 1 d . . 1 . . .
C22 C 0.2915(4) 1.6706(3) 0.71610(17) 0.0390(10) Uani 1 d . . 1 . . .
H22 H 0.2904 1.7230 0.7410 0.047 Uiso 1 calc . . 1 R . .
C23 C 0.2997(4) 1.5934(3) 0.72969(18) 0.0419(10) Uani 1 d . . 1 . . .
H23 H 0.3024 1.5925 0.7637 0.050 Uiso 1 calc . . 1 R . .
C24 C 0.3041(4) 1.5167(3) 0.69407(18) 0.0414(10) Uani 1 d . . 1 . . .
C25 C 0.3019(7) 1.5216(4) 0.6447(2) 0.0695(19) Uani 1 d . . 1 . . .
H25 H 0.3068 1.4711 0.6199 0.083 Uiso 1 calc . . 1 R . .
C26 C 0.2925(6) 1.5986(4) 0.6314(2) 0.0667(18) Uani 1 d . . 1 . . .
H26 H 0.2914 1.6005 0.5976 0.080 Uiso 1 calc . . 1 R . .
C27 C 0.2669(3) 1.7542(3) 0.65201(16) 0.0328(9) Uani 1 d . . 1 . . .
C31 C 0.2762(4) 0.5880(4) 0.08928(18) 0.0480(12) Uani 1 d . . 1 . . .
C32 C 0.2218(4) 0.5001(4) 0.10083(18) 0.0486(12) Uani 1 d . . 1 . . .
H32 H 0.1669 0.4488 0.0771 0.058 Uiso 1 calc . . 1 R . .
C33 C 0.2474(4) 0.4873(4) 0.14659(19) 0.0531(13) Uani 1 d . . 1 . . .
H33 H 0.2093 0.4275 0.1539 0.064 Uiso 1 calc . . 1 R . .
C34 C 0.3283(4) 0.5609(4) 0.18214(18) 0.0507(13) Uani 1 d . . 1 . . .
C35 C 0.3823(4) 0.6472(4) 0.17051(19) 0.0551(14) Uani 1 d . . 1 . . .
H35 H 0.4377 0.6980 0.1942 0.066 Uiso 1 calc . . 1 R . .
C36 C 0.3572(4) 0.6611(5) 0.12469(19) 0.0549(14) Uani 1 d . . 1 . . .
H36 H 0.3957 0.7211 0.1176 0.066 Uiso 1 calc . . 1 R . .
C37 C 0.2525(4) 0.6017(4) 0.04042(18) 0.0475(12) Uani 1 d . . 1 . . .
C41 C 0.4132(6) 0.5237(9) 0.3237(3) 0.101(3) Uani 1 d . . 1 . U .
C42 C 0.3472(6) 0.4591(6) 0.2366(3) 0.082(2) Uani 1 d . . 1 . . .
H42 H 0.3215 0.4055 0.2083 0.098 Uiso 1 calc . . 1 R . .
C43 C 0.3751(7) 0.4461(8) 0.2824(3) 0.099(3) Uani 1 d . . 1 . . .
H43 H 0.3679 0.3842 0.2851 0.119 Uiso 1 calc . . 1 R . .
C44 C 0.3560(4) 0.5483(5) 0.2313(2) 0.0591(15) Uani 1 d . . 1 . . .
C45 C 0.3960(5) 0.6269(6) 0.2731(2) 0.0719(19) Uani 1 d . . 1 . . .
H45 H 0.4032 0.6887 0.2703 0.086 Uiso 1 calc . . 1 R . .
C46 C 0.4252(6) 0.6147(8) 0.3188(2) 0.093(3) Uani 1 d . . 1 . . .
H46 H 0.4534 0.6686 0.3469 0.112 Uiso 1 calc . . 1 R . .
C47 C 0.4487(12) 0.5094(16) 0.3730(4) 0.157(6) Uani 1 d . . 1 . . .
C51 C -0.0223(3) 0.8898(3) 0.63802(16) 0.0364(9) Uani 1 d . . 1 . . .
C52 C -0.0009(3) 0.9798(3) 0.66887(19) 0.0391(10) Uani 1 d . . 1 . . .
H52 H 0.0709 1.0272 0.6762 0.047 Uiso 1 calc . . 1 R . .
C53 C -0.0829(4) 1.0012(3) 0.6892(2) 0.0427(11) Uani 1 d . . 1 . . .
H53 H -0.0663 1.0632 0.7105 0.051 Uiso 1 calc . . 1 R . .
C54 C -0.1898(3) 0.9337(3) 0.67902(18) 0.0399(10) Uani 1 d . . 1 . . .
C55 C -0.2103(4) 0.8445(4) 0.6474(2) 0.0569(14) Uani 1 d . . 1 . . .
H55 H -0.2822 0.7973 0.6395 0.068 Uiso 1 calc . . 1 R . .
C56 C -0.1285(4) 0.8225(4) 0.6271(2) 0.0559(14) Uani 1 d . . 1 . . .
H56 H -0.1450 0.7608 0.6055 0.067 Uiso 1 calc . . 1 R . .
C57 C 0.0666(4) 0.8662(3) 0.61725(16) 0.0378(10) Uani 1 d . . 1 . . .
C61 C -0.4334(3) 1.0050(3) 0.75243(18) 0.0377(10) Uani 1 d . . 1 . . .
C62 C -0.3309(5) 1.0731(5) 0.7564(3) 0.091(3) Uani 1 d . . 1 . . .
H62 H -0.3122 1.1364 0.7766 0.109 Uiso 1 calc . . 1 R . .
C63 C -0.2543(5) 1.0505(5) 0.7312(4) 0.093(3) Uani 1 d . . 1 . . .
H63 H -0.1851 1.0998 0.7329 0.111 Uiso 1 calc . . 1 R . .
C64 C -0.2761(3) 0.9579(3) 0.70361(19) 0.0404(10) Uani 1 d . . 1 . . .
C65 C -0.3794(4) 0.8905(4) 0.7004(2) 0.0484(12) Uani 1 d . . 1 . . .
H65 H -0.3978 0.8265 0.6813 0.058 Uiso 1 calc . . 1 R . .
C66 C -0.4572(4) 0.9139(3) 0.7245(2) 0.0463(12) Uani 1 d . . 1 . . .
H66 H -0.5278 0.8659 0.7214 0.056 Uiso 1 calc . . 1 R . .
C67 C -0.5133(3) 1.0336(3) 0.77975(17) 0.0356(9) Uani 1 d . . 1 . . .
C71 C 0.0152(3) 0.9090(4) 0.80043(18) 0.0395(10) Uani 1 d . . 1 . . .
C72 C -0.0752(4) 0.8543(4) 0.76489(18) 0.0411(10) Uani 1 d . . 1 . . .
H72 H -0.0680 0.8443 0.7306 0.049 Uiso 1 calc . . 1 R . .
C73 C -0.1755(4) 0.8144(4) 0.77965(19) 0.0466(12) Uani 1 d . . 1 . . .
H73 H -0.2373 0.7795 0.7553 0.056 Uiso 1 calc . . 1 R . .
C74 C -0.1867(4) 0.8248(4) 0.82964(19) 0.0499(13) Uani 1 d . . 1 . . .
C75 C -0.0960(4) 0.8782(5) 0.8646(2) 0.0617(16) Uani 1 d . . 1 . . .
H75 H -0.1023 0.8850 0.8989 0.074 Uiso 1 calc . . 1 R . .
C76 C 0.0036(4) 0.9216(5) 0.8502(2) 0.0560(14) Uani 1 d . . 1 . . .
H76 H 0.0644 0.9603 0.8747 0.067 Uiso 1 calc . . 1 R . .
C77 C 0.1246(3) 0.9538(3) 0.78522(18) 0.0371(10) Uani 1 d . . 1 . . .
C81 C -0.4917(4) 0.7012(4) 0.8805(2) 0.0525(13) Uani 1 d . . 1 . . .
C82 C -0.4836(4) 0.7435(5) 0.8413(2) 0.0647(16) Uani 1 d . . 1 . . .
H82 H -0.5458 0.7467 0.8264 0.078 Uiso 1 calc . . 1 R . .
C83 C -0.3860(4) 0.7813(5) 0.8234(2) 0.0608(16) Uani 1 d . . 1 . . .
H83 H -0.3824 0.8081 0.7957 0.073 Uiso 1 calc . . 1 R . .
C84 C -0.2936(4) 0.7798(5) 0.84609(19) 0.0522(13) Uani 1 d . . 1 . . .
C85 C -0.3022(4) 0.7363(5) 0.8852(2) 0.0578(15) Uani 1 d . . 1 . . .
H85 H -0.2398 0.7343 0.9008 0.069 Uiso 1 calc . . 1 R . .
C86 C -0.4001(4) 0.6960(5) 0.9015(2) 0.0569(14) Uani 1 d . . 1 . . .
H86 H -0.4051 0.6644 0.9273 0.068 Uiso 1 calc . . 1 R . .
C87 C -0.5951(4) 0.6659(4) 0.9021(2) 0.0581(14) Uani 1 d . . 1 . . .
C91 C -0.0027(4) 0.6016(3) 0.16602(16) 0.0336(9) Uani 1 d . . 1 . . .
C92 C -0.0742(4) 0.6048(4) 0.19989(17) 0.0465(12) Uani 1 d . . 1 . . .
H92 H -0.1494 0.5779 0.1887 0.056 Uiso 1 calc . . 1 R . .
C93 C -0.0374(4) 0.6467(4) 0.24969(18) 0.0514(13) Uani 1 d . . 1 . . .
H93 H -0.0876 0.6497 0.2722 0.062 Uiso 1 calc . . 1 R . .
C94 C 0.0723(4) 0.6848(3) 0.26764(17) 0.0420(10) Uani 1 d . . 1 . . .
C95 C 0.1435(4) 0.6811(4) 0.23346(17) 0.0445(11) Uani 1 d . . 1 . . .
H95 H 0.2185 0.7061 0.2448 0.053 Uiso 1 calc . . 1 R . .
C96 C 0.1069(4) 0.6413(3) 0.18305(16) 0.0398(10) Uani 1 d . . 1 . . .
H96 H 0.1570 0.6414 0.1601 0.048 Uiso 1 calc . . 1 R . .
C97 C -0.0454(3) 0.5518(3) 0.11240(16) 0.0341(9) Uani 1 d . . 1 . . .
C101 C 0.1681(4) 0.7890(4) 0.42484(17) 0.0456(11) Uani 1 d . . 1 . . .
C102 C 0.0946(5) 0.8144(4) 0.40157(19) 0.0564(14) Uani 1 d . . 1 . . .
H102 H 0.0656 0.8553 0.4208 0.068 Uiso 1 calc . . 1 R . .
C103 C 0.0630(5) 0.7808(4) 0.35096(19) 0.0555(13) Uani 1 d . . 1 . . .
H103 H 0.0099 0.7962 0.3359 0.067 Uiso 1 calc . . 1 R . .
C104 C 0.1087(4) 0.7244(4) 0.32160(16) 0.0441(11) Uani 1 d . . 1 . . .
C105 C 0.1868(4) 0.7034(4) 0.34505(18) 0.0495(12) Uani 1 d . . 1 . . .
H105 H 0.2212 0.6677 0.3255 0.059 Uiso 1 calc . . 1 R . .
C106 C 0.2148(4) 0.7333(4) 0.39592(18) 0.0498(12) Uani 1 d . . 1 . . .
H106 H 0.2658 0.7160 0.4112 0.060 Uiso 1 calc . . 1 R . .
C107 C 0.1941(5) 0.8175(4) 0.48048(18) 0.0493(12) Uani 1 d . . 1 . . .
C111 C 0.0523(4) 0.7892(3) -0.02120(17) 0.0424(11) Uani 1 d . . 1 . . .
C112 C 0.1257(5) 0.8723(4) -0.0298(2) 0.0572(14) Uani 1 d . . 1 . . .
H112 H 0.1910 0.8732 -0.0415 0.069 Uiso 1 calc . . 1 R . .
C113 C 0.1050(5) 0.9544(4) -0.0215(2) 0.0580(14) Uani 1 d . . 1 . . .
H113 H 0.1565 1.0111 -0.0276 0.070 Uiso 1 calc . . 1 R . .
C114 C 0.0112(4) 0.9561(3) -0.00444(16) 0.0409(10) Uani 1 d . . 1 . . .
C115 C -0.0639(5) 0.8710(4) 0.0025(2) 0.0601(15) Uani 1 d . . 1 . . .
H115 H -0.1304 0.8691 0.0130 0.072 Uiso 1 calc . . 1 R . .
C116 C -0.0429(5) 0.7891(4) -0.0056(2) 0.0613(16) Uani 1 d . . 1 . . .
H116 H -0.0950 0.7318 -0.0004 0.074 Uiso 1 calc . . 1 R . .
C117 C 0.0768(4) 0.7019(3) -0.02688(17) 0.0435(11) Uani 1 d . . 1 . . .
C121 C 0.4403(4) 1.0168(4) 0.62617(19) 0.0473(12) Uani 1 d . . 1 . . .
C122 C 0.5525(6) 1.0867(7) 0.6251(3) 0.095(3) Uani 1 d . . 1 . . .
H12A H 0.5867 1.1232 0.6590 0.143 Uiso 1 calc . . 1 R . .
H12B H 0.5494 1.1311 0.6056 0.143 Uiso 1 calc . . 1 R . .
H12C H 0.5947 1.0515 0.6098 0.143 Uiso 1 calc . . 1 R . .
C131 C 0.3574(3) 1.1221(3) 0.92467(12) 0.0202(7) Uani 1 d . . 1 . . .
H131 H 0.2771 1.0972 0.9219 0.024 Uiso 1 calc . . 1 R . .
C132 C 0.4012(18) 1.1594(14) 0.9817(4) 0.240(11) Uani 1 d . . 1 . . .
H13A H 0.3841 1.2146 0.9963 0.361 Uiso 1 calc . . 1 R . .
H13B H 0.4794 1.1789 0.9863 0.361 Uiso 1 calc . . 1 R . .
H13C H 0.3672 1.1079 0.9980 0.361 Uiso 1 calc . . 1 R . .
O1W O 0.6075(5) 0.5638(5) 0.5058(2) 0.1028(19) Uani 1 d . . 1 . . .
H1WA H 0.6534 0.5974 0.5324 0.154 Uiso 1 d . . 1 G . .
H1WB H 0.6415 0.5641 0.4799 0.154 Uiso 1 d . . 1 G . .
O11 O 0.3599(3) 1.2000(2) 0.79482(17) 0.0556(10) Uani 1 d . . 1 . . .
O12 O 0.2759(3) 1.1057(2) 0.71970(15) 0.0515(9) Uani 1 d . . 1 . . .
O21 O 0.2679(3) 1.7551(3) 0.60714(12) 0.0495(8) Uani 1 d . . 1 . . .
O22 O 0.2521(3) 1.8142(2) 0.68561(11) 0.0365(7) Uani 1 d . . 1 . . .
O31 O 0.1750(2) 0.5357(3) 0.00872(11) 0.0438(8) Uani 1 d . . 1 . . .
O32 O 0.3110(3) 0.6764(3) 0.02892(15) 0.0676(12) Uani 1 d . . 1 . . .
O41 O 0.4112(10) 0.4231(10) 0.3758(3) 0.192(5) Uani 1 d . . 1 . . .
O42 O 0.4973(9) 0.5837(9) 0.4073(3) 0.176(4) Uani 1 d . . 1 . . .
O51 O 0.0477(3) 0.7891(3) 0.58600(13) 0.0530(9) Uani 1 d . . 1 . . .
O52 O 0.1645(2) 0.9289(2) 0.63171(11) 0.0330(6) Uani 1 d . . 1 . . .
O61 O -0.6136(2) 0.9834(2) 0.76838(11) 0.0330(6) Uani 1 d . . 1 . . .
O62 O -0.4792(3) 1.1078(3) 0.81506(15) 0.0594(10) Uani 1 d . . 1 . . .
O71 O 0.1386(2) 0.9187(2) 0.74221(11) 0.0338(6) Uani 1 d . . 1 . . .
O72 O 0.1938(3) 1.0210(3) 0.81786(14) 0.0535(9) Uani 1 d . . 1 . . .
O81 O -0.6664(4) 0.6927(5) 0.8926(2) 0.1002(19) Uani 1 d . . 1 . U .
O82 O -0.6045(3) 0.6145(3) 0.93134(16) 0.0637(11) Uani 1 d . . 1 . . .
O91 O -0.1453(3) 0.5077(3) 0.10312(13) 0.0562(10) Uani 1 d . . 1 . . .
O92 O 0.0181(2) 0.5589(2) 0.08082(11) 0.0381(7) Uani 1 d . . 1 . . .
O101 O 0.1684(3) 0.8821(3) 0.50557(13) 0.0575(10) Uani 1 d . . 1 . . .
O102 O 0.2388(4) 0.7752(3) 0.50027(13) 0.0637(11) Uani 1 d . . 1 . . .
O111 O 0.0203(3) 0.6381(2) -0.00750(15) 0.0551(9) Uani 1 d . . 1 . . .
O112 O 0.1531(4) 0.6997(3) -0.05083(16) 0.0631(11) Uani 1 d . . 1 . . .
O121 O 0.4100(3) 1.0147(3) 0.66707(13) 0.0493(9) Uani 1 d . . 1 . . .
O122 O 0.3848(3) 0.9637(3) 0.58541(15) 0.0620(10) Uani 1 d . . 1 . . .
O131 O 0.3773(5) 1.0599(4) 0.9098(2) 0.0943(18) Uani 1 d . . 1 . . .
O132 O 0.3845(6) 1.1851(6) 0.9072(3) 0.147(3) Uani 1 d . . 1 . U .
N141 N 0.1373(5) 1.7332(4) 0.8086(2) 0.0651(14) Uani 1 d . . 1 . . .
C141 C 0.0849(5) 1.7210(5) 0.7641(3) 0.0647(16) Uani 1 d . . 1 . . .
H141 H 0.1060 1.7664 0.7447 0.078 Uiso 1 calc . . 1 R . .
N142 N 0.0017(5) 1.6392(4) 0.7509(3) 0.0802(17) Uani 1 d . . 1 . . .
C143 C -0.0001(8) 1.5950(7) 0.7887(4) 0.104(3) Uani 1 d . . 1 . . .
H143 H -0.0518 1.5338 0.7896 0.124 Uiso 1 calc . . 1 R . .
C142 C 0.0817(9) 1.6519(7) 0.8236(4) 0.099(3) Uani 1 d . . 1 . . .
H142 H 0.0991 1.6389 0.8538 0.119 Uiso 1 calc . . 1 R . .
C144 C 0.2310(7) 1.8156(5) 0.8357(3) 0.0772(19) Uani 1 d . . 1 . . .
H14A H 0.2541 1.8631 0.8160 0.116 Uiso 1 calc . . 1 R . .
H14B H 0.2894 1.7954 0.8420 0.116 Uiso 1 calc . . 1 R . .
H14C H 0.2131 1.8444 0.8673 0.116 Uiso 1 calc . . 1 R . .
C145 C -0.0756(8) 1.6042(8) 0.7044(4) 0.111(3) Uani 1 d . . 1 . . .
H14D H -0.0968 1.6563 0.6995 0.133 Uiso 1 calc . . 1 R . .
H14E H -0.1413 1.5495 0.7070 0.133 Uiso 1 calc . . 1 R . .
C146 C -0.0227(11) 1.5723(11) 0.6598(5) 0.160(6) Uani 1 d . . 1 . . .
H14F H -0.0052 1.5179 0.6638 0.192 Uiso 1 calc . . 1 R . .
H14G H 0.0452 1.6261 0.6583 0.192 Uiso 1 calc . . 1 R . .
C147 C -0.1022(16) 1.5406(14) 0.6099(7) 0.196(8) Uani 1 d . . 1 . . .
H14H H -0.1266 1.5924 0.6084 0.235 Uiso 1 calc . . 1 R . .
H14I H -0.1665 1.4825 0.6102 0.235 Uiso 1 calc . . 1 R . .
C148 C -0.040(3) 1.515(3) 0.5552(17) 0.41(2) Uani 1 d . . 1 . . .
H14J H -0.0919 1.4969 0.5254 0.609 Uiso 1 calc . . 1 R . .
H14K H -0.0185 1.4619 0.5559 0.609 Uiso 1 calc . . 1 R . .
H14L H 0.0234 1.5723 0.5547 0.609 Uiso 1 calc . . 1 R . .
N151 N 0.117(3) 0.843(2) 0.1290(10) 0.295(11) Uani 1 d . . 1 . U .
C151 C 0.006(3) 0.7671(18) 0.1099(8) 0.215(9) Uani 1 d . . 1 . U .
N152 N -0.087(3) 0.7828(19) 0.1324(10) 0.257(12) Uani 1 d . . 1 . . .
C153 C -0.034(3) 0.8474(18) 0.1670(12) 0.249(15) Uani 1 d . . 1 . . .
C152 C 0.077(3) 0.886(3) 0.1694(12) 0.312(19) Uani 1 d . . 1 . . .
H152 H 0.1227 0.9376 0.1961 0.375 Uiso 1 calc . . 1 R . .
C154 C 0.228(3) 0.883(4) 0.1106(10) 0.457(12) Uani 1 d . . 1 . U .
H15A H 0.2785 0.9365 0.1369 0.685 Uiso 1 calc . . 1 R . .
H15B H 0.2197 0.9051 0.0811 0.685 Uiso 1 calc . . 1 R . .
H15C H 0.2547 0.8319 0.1022 0.685 Uiso 1 calc . . 1 R . .
C155 C -0.188(2) 0.7139(17) 0.1120(11) 0.167(7) Uani 1 d . . 1 . . .
C156 C -0.277(3) 0.649(3) 0.0870(13) 0.277(15) Uani 1 d . . 1 . . .
C157 C -0.415(3) 0.592(2) 0.0538(13) 0.309(15) Uani 1 d . . 1 . . .
C158 C -0.5000 0.5000 0.0000 0.334(17) Uani 1 d . . 2 S TU P
N1 N 0.1498(9) 1.2391(8) 0.5196(4) 0.136(3) Uani 1 d . . 1 . . .
C1 C 0.2525(18) 1.2458(17) 0.5308(8) 0.220(9) Uani 1 d . . 1 . U .
H1 H 0.3155 1.2995 0.5294 0.264 Uiso 1 calc . . 1 R . .
N2 N 0.256(2) 1.1477(19) 0.5477(12) 0.317(12) Uani 1 d . . 1 . U .
C3 C 0.1526(16) 1.0973(15) 0.5234(10) 0.204(9) Uani 1 d . . 1 . . .
H3 H 0.1187 1.0300 0.5200 0.245 Uiso 1 calc . . 1 R . .
C2 C 0.0986(16) 1.1414(11) 0.5043(5) 0.166(6) Uani 1 d . . 1 . U .
H2 H 0.0324 1.1084 0.4826 0.199 Uiso 1 calc . . 1 R . .
C4 C 0.1259(15) 1.3178(12) 0.5183(7) 0.187(6) Uani 1 d . . 1 . U .
H4A H 0.0480 1.2964 0.5096 0.281 Uiso 1 calc . . 1 R . .
H4B H 0.1636 1.3485 0.4935 0.281 Uiso 1 calc . . 1 R . .
H4C H 0.1493 1.3640 0.5511 0.281 Uiso 1 calc . . 1 R . .
C5 C 0.3601(9) 1.1479(8) 0.5329(3) 0.119(4) Uani 1 d . . 1 D U .
C6 C 0.3818(11) 1.0843(8) 0.4983(5) 0.146(5) Uani 1 d . . 1 D U .
H6A H 0.3922 1.0363 0.5137 0.175 Uiso 1 calc . . 1 R . .
H6B H 0.3194 1.0497 0.4717 0.175 Uiso 1 calc . . 1 R . .
C7 C 0.4693(15) 1.1261(10) 0.4782(7) 0.196(8) Uani 1 d . . 1 D . .
H7A H 0.4627 1.0875 0.4439 0.235 Uiso 1 calc . . 1 R . .
H7B H 0.5334 1.1285 0.4977 0.235 Uiso 1 calc . . 1 R . .
C8 C 0.4824(13) 1.2161(9) 0.4774(6) 0.158(5) Uani 1 d . . 1 D U .
H8A H 0.5472 1.2454 0.4625 0.237 Uiso 1 calc . . 1 R . .
H8B H 0.4900 1.2547 0.5114 0.237 Uiso 1 calc . . 1 R . .
H8C H 0.4195 1.2137 0.4577 0.237 Uiso 1 calc . . 1 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 O31 2.209(3) . ?
Mn1 O31 2.209(3) 2_565 ?
Mn1 O92 2.200(3) 2_565 ?
Mn1 O92 2.200(3) . ?
Mn1 O111 2.120(3) 2_565 ?
Mn1 O111 2.120(3) . ?
Mn2 O12 2.140(3) . ?
Mn2 O22 2.170(3) 1_545 ?
Mn2 O52 2.235(3) . ?
Mn2 O61 2.247(3) 1_655 ?
Mn2 O71 2.140(3) . ?
Mn2 O121 2.099(3) . ?
Mn3 C67 2.604(4) 1_655 ?
Mn3 C131 2.570(3) . ?
Mn3 O11 2.077(3) . ?
Mn3 O61 2.321(3) 1_655 ?
Mn3 O62 2.195(4) 1_655 ?
Mn3 O72 2.066(4) . ?
Mn3 O131 2.428(4) . ?
Mn3 O132 2.207(6) . ?
Mn4 C37 2.612(5) . ?
Mn4 C87 2.566(5) 1_654 ?
Mn4 O31 2.312(4) . ?
Mn4 O32 2.227(4) . ?
Mn4 O81 2.304(5) 1_654 ?
Mn4 O82 2.173(4) 1_654 ?
Mn4 O91 2.056(3) 2_565 ?
Mn4 O112 2.072(4) . ?
Mn5 C57 2.639(5) . ?
Mn5 C107 2.574(5) . ?
Mn5 O21 2.085(3) 1_545 ?
Mn5 O51 2.377(3) . ?
Mn5 O52 2.211(3) . ?
Mn5 O101 2.323(4) . ?
Mn5 O102 2.186(4) . ?
Mn5 O122 2.091(4) . ?
C11 C12 1.384(7) . ?
C11 C16 1.386(7) . ?
C11 C17 1.503(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(7) . ?
C14 C15 1.403(7) . ?
C14 C24 1.484(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
C17 O11 1.266(7) . ?
C17 O12 1.251(6) . ?
C21 C22 1.385(6) . ?
C21 C26 1.386(7) . ?
C21 C27 1.508(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(6) . ?
C24 C25 1.395(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C27 O21 1.255(5) . ?
C27 O22 1.246(5) . ?
C31 C32 1.403(8) . ?
C31 C36 1.392(7) . ?
C31 C37 1.468(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(7) . ?
C34 C35 1.381(9) . ?
C34 C44 1.483(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(8) . ?
C36 H36 0.9500 . ?
C37 O31 1.281(6) . ?
C37 O32 1.252(7) . ?
C41 C43 1.382(14) . ?
C41 C46 1.401(14) . ?
C41 C47 1.529(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(10) . ?
C42 C44 1.389(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(10) . ?
C46 H46 0.9500 . ?
C47 O41 1.26(2) . ?
C47 O42 1.250(19) . ?
C51 C52 1.384(7) . ?
C51 C56 1.391(7) . ?
C51 C57 1.489(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(6) . ?
C54 C55 1.386(7) . ?
C54 C64 1.504(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(7) . ?
C56 H56 0.9500 . ?
C57 O51 1.244(6) . ?
C57 O52 1.293(5) . ?
C61 C62 1.372(8) . ?
C61 C66 1.363(7) . ?
C61 C67 1.492(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(8) . ?
C64 C65 1.377(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(7) . ?
C66 H66 0.9500 . ?
C67 Mn3 2.604(4) 1_455 ?
C67 O61 1.267(5) . ?
C67 O62 1.252(6) . ?
C71 C72 1.394(7) . ?
C71 C76 1.382(7) . ?
C71 C77 1.503(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(7) . ?
C74 C75 1.386(8) . ?
C74 C84 1.490(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(7) . ?
C76 H76 0.9500 . ?
C77 O71 1.255(6) . ?
C77 O72 1.250(6) . ?
C81 C82 1.383(8) . ?
C81 C86 1.391(8) . ?
C81 C87 1.503(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(7) . ?
C84 C85 1.394(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.378(7) . ?
C86 H86 0.9500 . ?
C87 Mn4 2.566(5) 1_456 ?
C87 O81 1.231(8) . ?
C87 O82 1.242(8) . ?
C91 C92 1.386(6) . ?
C91 C96 1.389(6) . ?
C91 C97 1.498(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.377(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.396(7) . ?
C94 C95 1.390(7) . ?
C94 C104 1.478(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(6) . ?
C96 H96 0.9500 . ?
C97 O91 1.248(6) . ?
C97 O92 1.248(5) . ?
C101 C102 1.391(8) . ?
C101 C106 1.395(7) . ?
C101 C107 1.503(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.379(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.399(7) . ?
C104 C105 1.401(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.379(7) . ?
C106 H106 0.9500 . ?
C107 O101 1.262(7) . ?
C107 O102 1.243(7) . ?
C111 C112 1.378(7) . ?
C111 C116 1.376(8) . ?
C111 C117 1.492(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.382(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.380(8) . ?
C114 C114 1.481(9) 2_575 ?
C114 C115 1.389(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(8) . ?
C116 H116 0.9500 . ?
C117 O111 1.248(6) . ?
C117 O112 1.260(6) . ?
C121 C122 1.502(8) . ?
C121 O121 1.230(6) . ?
C121 O122 1.258(7) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C131 H131 1.0000 . ?
C131 C132 1.571(12) . ?
C131 O131 1.099(7) . ?
C131 O132 1.136(11) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8701 . ?
O21 Mn5 2.085(3) 1_565 ?
O22 Mn2 2.170(3) 1_565 ?
O61 Mn2 2.247(3) 1_455 ?
O61 Mn3 2.321(3) 1_455 ?
O62 Mn3 2.195(4) 1_455 ?
O81 Mn4 2.304(5) 1_456 ?
O82 Mn4 2.173(4) 1_456 ?
O91 Mn4 2.056(3) 2_565 ?
N141 C141 1.343(9) . ?
N141 C142 1.370(9) . ?
N141 C144 1.443(10) . ?
C141 H141 0.9500 . ?
C141 N142 1.300(9) . ?
N142 C143 1.379(10) . ?
N142 C145 1.492(12) . ?
C143 H143 0.9500 . ?
C143 C142 1.321(13) . ?
C142 H142 0.9500 . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 H14D 0.9900 . ?
C145 H14E 0.9900 . ?
C145 C146 1.539(17) . ?
C146 H14F 0.9900 . ?
C146 H14G 0.9900 . ?
C146 C147 1.58(2) . ?
C147 H14H 0.9900 . ?
C147 H14I 0.9900 . ?
C147 C148 1.81(4) . ?
C148 H14J 0.9800 . ?
C148 H14K 0.9800 . ?
C148 H14L 0.9800 . ?
N151 C151 1.50(3) . ?
N151 C152 1.42(3) . ?
N151 C154 1.54(4) . ?
C151 N152 1.50(3) . ?
C151 C153 2.02(4) . ?
N152 C153 1.19(3) . ?
N152 C155 1.37(3) . ?
C153 C152 1.38(4) . ?
C152 H152 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.29(3) . ?
C156 C157 1.84(4) . ?
C157 C158 1.81(4) . ?
C158 C157 1.81(4) 2_465 ?
N1 C1 1.375(19) . ?
N1 C2 1.364(17) . ?
N1 C4 1.387(17) . ?
C1 H1 0.9500 . ?
C1 N2 1.71(3) . ?
N2 C3 1.37(3) . ?
N2 C5 1.49(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.34(2) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.347(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.329(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.349(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Mn1 O31 180.0(2) 2_565 . ?
O92 Mn1 O31 92.63(11) 2_565 . ?
O92 Mn1 O31 92.63(11) . 2_565 ?
O92 Mn1 O31 87.37(11) . . ?
O92 Mn1 O31 87.37(11) 2_565 2_565 ?
O92 Mn1 O92 180.00(6) . 2_565 ?
O111 Mn1 O31 93.39(15) . . ?
O111 Mn1 O31 93.39(15) 2_565 2_565 ?
O111 Mn1 O31 86.61(15) . 2_565 ?
O111 Mn1 O31 86.61(15) 2_565 . ?
O111 Mn1 O92 92.52(14) 2_565 . ?
O111 Mn1 O92 92.52(14) . 2_565 ?
O111 Mn1 O92 87.48(14) . . ?
O111 Mn1 O92 87.48(14) 2_565 2_565 ?
O111 Mn1 O111 180.0(2) 2_565 . ?
O12 Mn2 O22 174.03(13) . 1_545 ?
O12 Mn2 O52 88.98(13) . . ?
O12 Mn2 O61 97.47(13) . 1_655 ?
O12 Mn2 O71 89.68(13) . . ?
O22 Mn2 O52 88.97(11) 1_545 . ?
O22 Mn2 O61 84.85(11) 1_545 1_655 ?
O52 Mn2 O61 173.08(11) . 1_655 ?
O71 Mn2 O22 84.78(12) . 1_545 ?
O71 Mn2 O52 91.96(11) . . ?
O71 Mn2 O61 90.58(11) . 1_655 ?
O121 Mn2 O12 88.16(15) . . ?
O121 Mn2 O22 97.49(14) . 1_545 ?
O121 Mn2 O52 91.16(12) . . ?
O121 Mn2 O61 86.56(12) . 1_655 ?
O121 Mn2 O71 176.16(14) . . ?
C131 Mn3 C67 125.65(13) . 1_655 ?
O11 Mn3 C67 99.02(16) . 1_655 ?
O11 Mn3 C131 121.70(16) . . ?
O11 Mn3 O61 102.95(14) . 1_655 ?
O11 Mn3 O62 94.09(16) . 1_655 ?
O11 Mn3 O131 145.8(2) . . ?
O11 Mn3 O132 96.9(3) . . ?
O61 Mn3 C67 29.11(12) 1_655 1_655 ?
O61 Mn3 C131 134.65(12) 1_655 . ?
O61 Mn3 O131 109.47(19) 1_655 . ?
O62 Mn3 C67 28.65(13) 1_655 1_655 ?
O62 Mn3 C131 107.86(14) 1_655 . ?
O62 Mn3 O61 57.75(12) 1_655 1_655 ?
O62 Mn3 O131 94.2(2) 1_655 . ?
O62 Mn3 O132 104.6(2) 1_655 . ?
O72 Mn3 C67 121.92(14) . 1_655 ?
O72 Mn3 C131 90.71(14) . . ?
O72 Mn3 O11 95.30(15) . . ?
O72 Mn3 O61 92.82(13) . 1_655 ?
O72 Mn3 O62 150.45(14) . 1_655 ?
O72 Mn3 O131 93.58(18) . . ?
O72 Mn3 O132 102.0(2) . . ?
O131 Mn3 C67 104.0(2) . 1_655 ?
O131 Mn3 C131 25.20(17) . . ?
O132 Mn3 C67 131.2(2) . 1_655 ?
O132 Mn3 C131 26.1(3) . . ?
O132 Mn3 O61 154.0(3) . 1_655 ?
O132 Mn3 O131 49.0(3) . . ?
C87 Mn4 C37 124.00(17) 1_654 . ?
O31 Mn4 C37 29.36(14) . . ?
O31 Mn4 C87 141.74(17) . 1_654 ?
O32 Mn4 C37 28.59(15) . . ?
O32 Mn4 C87 104.46(17) . 1_654 ?
O32 Mn4 O31 57.73(13) . . ?
O32 Mn4 O81 117.9(2) . 1_654 ?
O81 Mn4 C37 144.9(2) 1_654 . ?
O81 Mn4 C87 28.63(19) 1_654 1_654 ?
O81 Mn4 O31 170.32(15) 1_654 . ?
O82 Mn4 C37 99.81(15) 1_654 . ?
O82 Mn4 C87 28.90(19) 1_654 1_654 ?
O82 Mn4 O31 112.90(15) 1_654 . ?
O82 Mn4 O32 89.23(16) 1_654 . ?
O82 Mn4 O81 57.51(17) 1_654 1_654 ?
O91 Mn4 C37 115.40(17) 2_565 . ?
O91 Mn4 C87 97.76(16) 2_565 1_654 ?
O91 Mn4 O31 87.15(14) 2_565 . ?
O91 Mn4 O32 143.64(17) 2_565 . ?
O91 Mn4 O81 95.1(2) 2_565 1_654 ?
O91 Mn4 O82 97.12(15) 2_565 1_654 ?
O91 Mn4 O112 101.23(18) 2_565 . ?
O112 Mn4 C37 103.55(16) . . ?
O112 Mn4 C87 112.99(19) . 1_654 ?
O112 Mn4 O31 103.03(13) . . ?
O112 Mn4 O32 96.16(19) . . ?
O112 Mn4 O81 85.78(17) . 1_654 ?
O112 Mn4 O82 140.23(17) . 1_654 ?
C107 Mn5 C57 110.33(16) . . ?
O21 Mn5 C57 103.84(14) 1_545 . ?
O21 Mn5 C107 120.52(16) 1_545 . ?
O21 Mn5 O51 94.29(15) 1_545 . ?
O21 Mn5 O52 106.60(12) 1_545 . ?
O21 Mn5 O101 148.33(14) 1_545 . ?
O21 Mn5 O102 92.73(14) 1_545 . ?
O21 Mn5 O122 101.46(17) 1_545 . ?
O51 Mn5 C57 28.09(13) . . ?
O51 Mn5 C107 94.08(16) . . ?
O52 Mn5 C57 29.25(13) . . ?
O52 Mn5 C107 126.79(15) . . ?
O52 Mn5 O51 57.19(11) . . ?
O52 Mn5 O101 98.48(12) . . ?
O101 Mn5 C57 88.68(14) . . ?
O101 Mn5 C107 29.28(16) . . ?
O101 Mn5 O51 83.17(15) . . ?
O102 Mn5 C57 129.76(17) . . ?
O102 Mn5 C107 28.82(17) . . ?
O102 Mn5 O51 105.09(16) . . ?
O102 Mn5 O52 153.98(14) . . ?
O102 Mn5 O101 58.08(14) . . ?
O122 Mn5 C57 124.48(16) . . ?
O122 Mn5 C107 97.37(16) . . ?
O122 Mn5 O51 152.18(15) . . ?
O122 Mn5 O52 96.06(14) . . ?
O122 Mn5 O101 94.66(16) . . ?
O122 Mn5 O102 96.98(17) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C17 120.7(5) . . ?
C16 C11 C17 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C24 121.2(4) . . ?
C15 C14 C24 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
O11 C17 C11 116.6(4) . . ?
O12 C17 C11 117.9(5) . . ?
O12 C17 O11 125.5(4) . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C27 120.7(4) . . ?
C26 C21 C27 120.9(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C14 120.5(4) . . ?
C23 C24 C25 117.9(4) . . ?
C25 C24 C14 121.7(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
O21 C27 C21 117.3(4) . . ?
O22 C27 C21 116.8(4) . . ?
O22 C27 O21 125.9(4) . . ?
C32 C31 C37 121.3(4) . . ?
C36 C31 C32 118.2(5) . . ?
C36 C31 C37 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(6) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C44 121.6(6) . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 C44 120.2(5) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(5) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C31 C37 Mn4 168.8(3) . . ?
O31 C37 Mn4 62.2(3) . . ?
O31 C37 C31 120.2(5) . . ?
O32 C37 Mn4 58.4(3) . . ?
O32 C37 C31 119.9(4) . . ?
O32 C37 O31 119.9(5) . . ?
C43 C41 C46 119.4(7) . . ?
C43 C41 C47 118.9(13) . . ?
C46 C41 C47 121.5(12) . . ?
C43 C42 H42 119.1 . . ?
C44 C42 H42 119.1 . . ?
C44 C42 C43 121.8(8) . . ?
C41 C43 C42 119.6(10) . . ?
C41 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C42 C44 C34 120.9(6) . . ?
C42 C44 C45 118.4(6) . . ?
C45 C44 C34 120.7(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(8) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(8) . . ?
C45 C46 H46 119.7 . . ?
O41 C47 C41 114.7(14) . . ?
O42 C47 C41 116.6(17) . . ?
O42 C47 O41 127.8(12) . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 C57 120.4(4) . . ?
C56 C51 C57 121.1(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.5(5) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C64 120.0(4) . . ?
C55 C54 C53 117.2(4) . . ?
C55 C54 C64 122.7(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(5) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(5) . . ?
C55 C56 H56 119.6 . . ?
C51 C57 Mn5 170.3(3) . . ?
O51 C57 Mn5 64.2(2) . . ?
O51 C57 C51 121.2(4) . . ?
O51 C57 O52 120.4(4) . . ?
O52 C57 Mn5 56.7(2) . . ?
O52 C57 C51 118.4(4) . . ?
C62 C61 C67 118.5(5) . . ?
C66 C61 C62 118.5(5) . . ?
C66 C61 C67 123.0(4) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(6) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.6(5) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C54 120.8(4) . . ?
C65 C64 C54 122.6(4) . . ?
C65 C64 C63 116.7(5) . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.6(5) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 120.8(4) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C61 C67 Mn3 175.7(3) . 1_455 ?
O61 C67 Mn3 63.0(2) . 1_455 ?
O61 C67 C61 121.3(4) . . ?
O62 C67 Mn3 57.2(2) . 1_455 ?
O62 C67 C61 118.6(4) . . ?
O62 C67 O61 120.1(4) . . ?
C72 C71 C77 120.8(4) . . ?
C76 C71 C72 119.3(4) . . ?
C76 C71 C77 119.9(4) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(4) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.7(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C84 121.4(5) . . ?
C75 C74 C73 118.7(4) . . ?
C75 C74 C84 119.9(5) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(5) . . ?
C76 C75 H75 119.6 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.3(5) . . ?
C75 C76 H76 119.8 . . ?
O71 C77 C71 117.6(4) . . ?
O72 C77 C71 115.7(4) . . ?
O72 C77 O71 126.7(4) . . ?
C82 C81 C86 118.7(5) . . ?
C82 C81 C87 121.5(5) . . ?
C86 C81 C87 119.7(5) . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.2(5) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.8(5) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 C74 121.1(5) . . ?
C83 C84 C85 118.8(5) . . ?
C85 C84 C74 120.1(5) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.8(5) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 H86 119.7 . . ?
C85 C86 C81 120.5(5) . . ?
C85 C86 H86 119.7 . . ?
C81 C87 Mn4 173.3(4) . 1_456 ?
O81 C87 Mn4 63.7(3) . 1_456 ?
O81 C87 C81 119.3(6) . . ?
O81 C87 O82 121.4(5) . . ?
O82 C87 Mn4 57.7(3) . 1_456 ?
O82 C87 C81 119.2(6) . . ?
C92 C91 C96 119.0(4) . . ?
C92 C91 C97 119.4(4) . . ?
C96 C91 C97 121.6(4) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.2(4) . . ?
C94 C93 H93 119.4 . . ?
C93 C94 C104 119.9(4) . . ?
C95 C94 C93 117.8(4) . . ?
C95 C94 C104 122.2(5) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.1(5) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 C95 120.2(4) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
O91 C97 C91 115.1(4) . . ?
O91 C97 O92 125.2(4) . . ?
O92 C97 C91 119.7(4) . . ?
C102 C101 C106 119.1(5) . . ?
C102 C101 C107 120.9(5) . . ?
C106 C101 C107 120.0(5) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.0(5) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.4(5) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C94 120.8(5) . . ?
C103 C104 C105 118.2(4) . . ?
C105 C104 C94 120.9(4) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 C104 121.3(5) . . ?
C106 C105 H105 119.3 . . ?
C101 C106 H106 120.1 . . ?
C105 C106 C101 119.9(5) . . ?
C105 C106 H106 120.1 . . ?
C101 C107 Mn5 175.3(4) . . ?
O101 C107 Mn5 64.3(3) . . ?
O101 C107 C101 119.2(5) . . ?
O102 C107 Mn5 58.0(3) . . ?
O102 C107 C101 118.6(5) . . ?
O102 C107 O101 122.2(5) . . ?
C112 C111 C117 120.9(5) . . ?
C116 C111 C112 118.6(5) . . ?
C116 C111 C117 120.5(4) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.4(5) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.2 . . ?
C114 C113 C112 121.6(5) . . ?
C114 C113 H113 119.2 . . ?
C113 C114 C114 121.7(5) . 2_575 ?
C113 C114 C115 117.6(5) . . ?
C115 C114 C114 120.7(6) . 2_575 ?
C114 C115 H115 119.6 . . ?
C116 C115 C114 120.7(5) . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 121.1(5) . . ?
C111 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
O111 C117 C111 117.4(4) . . ?
O111 C117 O112 125.9(5) . . ?
O112 C117 C111 116.7(4) . . ?
O121 C121 C122 117.4(5) . . ?
O121 C121 O122 124.7(5) . . ?
O122 C121 C122 117.8(5) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
Mn3 C131 H131 93.8 . . ?
C132 C131 Mn3 159.0(8) . . ?
C132 C131 H131 106.7 . . ?
O131 C131 Mn3 70.2(3) . . ?
O131 C131 H131 106.7 . . ?
O131 C131 C132 107.2(10) . . ?
O131 C131 O132 119.7(5) . . ?
O132 C131 Mn3 58.8(3) . . ?
O132 C131 H131 106.7 . . ?
O132 C131 C132 109.3(9) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
C17 O11 Mn3 126.6(3) . . ?
C17 O12 Mn2 142.8(3) . . ?
C27 O21 Mn5 125.3(3) . 1_565 ?
C27 O22 Mn2 138.7(3) . 1_565 ?
Mn1 O31 Mn4 105.73(14) . . ?
C37 O31 Mn1 131.3(3) . . ?
C37 O31 Mn4 88.4(3) . . ?
C37 O32 Mn4 93.1(3) . . ?
C57 O51 Mn5 87.7(3) . . ?
Mn5 O52 Mn2 103.48(11) . . ?
C57 O52 Mn2 129.7(3) . . ?
C57 O52 Mn5 94.0(3) . . ?
Mn2 O61 Mn3 104.10(11) 1_455 1_455 ?
C67 O61 Mn2 130.3(3) . 1_455 ?
C67 O61 Mn3 87.9(3) . 1_455 ?
C67 O62 Mn3 94.1(3) . 1_455 ?
C77 O71 Mn2 131.3(3) . . ?
C77 O72 Mn3 138.1(3) . . ?
C87 O81 Mn4 87.6(4) . 1_456 ?
C87 O82 Mn4 93.4(4) . 1_456 ?
C97 O91 Mn4 131.7(3) . 2_565 ?
C97 O92 Mn1 134.5(3) . . ?
C107 O101 Mn5 86.5(3) . . ?
C107 O102 Mn5 93.2(3) . . ?
C117 O111 Mn1 140.7(3) . . ?
C117 O112 Mn4 129.1(3) . . ?
C121 O121 Mn2 143.0(3) . . ?
C121 O122 Mn5 126.6(3) . . ?
C131 O131 Mn3 84.6(3) . . ?
C131 O132 Mn3 95.1(4) . . ?
C141 N141 C142 105.8(7) . . ?
C141 N141 C144 127.3(5) . . ?
C142 N141 C144 126.9(7) . . ?
N141 C141 H141 124.3 . . ?
N142 C141 N141 111.5(5) . . ?
N142 C141 H141 124.3 . . ?
C141 N142 C143 106.1(7) . . ?
C141 N142 C145 125.4(6) . . ?
C143 N142 C145 128.4(7) . . ?
N142 C143 H143 125.6 . . ?
C142 C143 N142 108.7(7) . . ?
C142 C143 H143 125.6 . . ?
N141 C142 H142 126.0 . . ?
C143 C142 N141 107.9(7) . . ?
C143 C142 H142 126.0 . . ?
N141 C144 H14A 109.5 . . ?
N141 C144 H14B 109.5 . . ?
N141 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
N142 C145 H14D 109.7 . . ?
N142 C145 H14E 109.7 . . ?
N142 C145 C146 109.7(9) . . ?
H14D C145 H14E 108.2 . . ?
C146 C145 H14D 109.7 . . ?
C146 C145 H14E 109.7 . . ?
C145 C146 H14F 109.7 . . ?
C145 C146 H14G 109.7 . . ?
C145 C146 C147 109.9(14) . . ?
H14F C146 H14G 108.2 . . ?
C147 C146 H14F 109.7 . . ?
C147 C146 H14G 109.7 . . ?
C146 C147 H14H 109.1 . . ?
C146 C147 H14I 109.1 . . ?
C146 C147 C148 113(2) . . ?
H14H C147 H14I 107.8 . . ?
C148 C147 H14H 109.1 . . ?
C148 C147 H14I 109.1 . . ?
C147 C148 H14J 109.5 . . ?
C147 C148 H14K 109.5 . . ?
C147 C148 H14L 109.5 . . ?
H14J C148 H14K 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
C151 N151 C154 139(3) . . ?
C152 N151 C151 90(3) . . ?
C152 N151 C154 129(3) . . ?
N151 C151 N152 118(2) . . ?
N151 C151 C153 82.9(19) . . ?
N152 C151 C153 36.0(13) . . ?
C153 N152 C151 96(3) . . ?
C153 N152 C155 147(4) . . ?
C155 N152 C151 116(3) . . ?
N152 C153 C151 48(2) . . ?
N152 C153 C152 119(4) . . ?
C152 C153 C151 72(2) . . ?
N151 C152 H152 122.6 . . ?
C153 C152 N151 115(3) . . ?
C153 C152 H152 122.6 . . ?
N151 C154 H15A 109.5 . . ?
N151 C154 H15B 109.5 . . ?
N151 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 N152 172(3) . . ?
C155 C156 C157 161(2) . . ?
C158 C157 C156 143(2) . . ?
C157 C158 C157 180(3) . 2_465 ?
C1 N1 C4 123.4(15) . . ?
C2 N1 C1 98.5(14) . . ?
C2 N1 C4 137.1(14) . . ?
N1 C1 H1 123.4 . . ?
N1 C1 N2 113(2) . . ?
N2 C1 H1 123.4 . . ?
C3 N2 C1 87(2) . . ?
C3 N2 C5 131(2) . . ?
C5 N2 C1 101.7(19) . . ?
N2 C3 H3 119.4 . . ?
C2 C3 N2 121(2) . . ?
C2 C3 H3 119.4 . . ?
N1 C2 H2 123.9 . . ?
C3 C2 N1 112.2(17) . . ?
C3 C2 H2 123.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N2 130.9(15) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.5(12) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.0(14) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O41 0.87 2.78 3.290(11) 118.6 2_666
O1W H1WB C1 0.87 2.85 3.26(3) 111.2 2_676

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
Mn3 C67 O61 Mn2 106.8(3) 1_455 . . 1_455 ?
Mn4 C37 O31 Mn1 -109.7(4) . . . . ?
Mn5 C57 O52 Mn2 -111.2(3) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C11 C17 O11 Mn3 171.4(3) . . . . ?
C11 C17 O12 Mn2 161.9(4) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C12 C11 C17 O11 1.0(6) . . . . ?
C12 C11 C17 O12 -178.6(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C12 C13 C14 C24 177.9(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C24 C23 -29.9(7) . . . . ?
C13 C14 C24 C25 151.1(6) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
C14 C24 C25 C26 177.3(6) . . . . ?
C15 C14 C24 C23 148.7(5) . . . . ?
C15 C14 C24 C25 -30.4(8) . . . . ?
C16 C11 C12 C13 -1.1(7) . . . . ?
C16 C11 C17 O11 -178.3(4) . . . . ?
C16 C11 C17 O12 2.1(7) . . . . ?
C17 C11 C12 C13 179.6(4) . . . . ?
C17 C11 C16 C15 -179.8(4) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C21 C27 O21 Mn5 174.6(3) . . . 1_565 ?
C21 C27 O22 Mn2 154.3(3) . . . 1_565 ?
C22 C21 C26 C25 2.8(10) . . . . ?
C22 C21 C27 O21 175.9(5) . . . . ?
C22 C21 C27 O22 -4.2(7) . . . . ?
C22 C23 C24 C14 -178.0(5) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C26 -1.8(10) . . . . ?
C24 C14 C15 C16 -178.2(5) . . . . ?
C24 C25 C26 C21 -0.2(12) . . . . ?
C26 C21 C22 C23 -3.5(8) . . . . ?
C26 C21 C27 O21 -5.5(7) . . . . ?
C26 C21 C27 O22 174.4(5) . . . . ?
C27 C21 C22 C23 175.1(5) . . . . ?
C27 C21 C26 C25 -175.8(6) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C31 C37 O31 Mn1 82.9(6) . . . . ?
C31 C37 O31 Mn4 -167.5(4) . . . . ?
C31 C37 O32 Mn4 167.1(4) . . . . ?
C32 C31 C36 C35 -0.7(8) . . . . ?
C32 C31 C37 Mn4 -94(2) . . . . ?
C32 C31 C37 O31 5.8(7) . . . . ?
C32 C31 C37 O32 -171.2(5) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C32 C33 C34 C44 179.7(5) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C33 C34 C44 C42 32.4(8) . . . . ?
C33 C34 C44 C45 -150.3(6) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
C34 C44 C45 C46 -177.8(6) . . . . ?
C35 C34 C44 C42 -147.9(6) . . . . ?
C35 C34 C44 C45 29.4(8) . . . . ?
C36 C31 C32 C33 0.9(8) . . . . ?
C36 C31 C37 Mn4 84(2) . . . . ?
C36 C31 C37 O31 -177.2(5) . . . . ?
C36 C31 C37 O32 5.9(8) . . . . ?
C37 Mn4 O31 Mn1 132.7(3) . . . . ?
C37 Mn4 O112 C117 -34.5(5) . . . . ?
C37 C31 C32 C33 178.0(5) . . . . ?
C37 C31 C36 C35 -177.8(5) . . . . ?
C42 C44 C45 C46 -0.5(9) . . . . ?
C43 C41 C46 C45 1.9(12) . . . . ?
C43 C41 C47 O41 -20.1(18) . . . . ?
C43 C41 C47 O42 169.7(11) . . . . ?
C43 C42 C44 C34 178.6(6) . . . . ?
C43 C42 C44 C45 1.2(10) . . . . ?
C44 C34 C35 C36 -179.5(5) . . . . ?
C44 C42 C43 C41 -0.4(12) . . . . ?
C44 C45 C46 C41 -1.1(10) . . . . ?
C46 C41 C43 C42 -1.1(13) . . . . ?
C46 C41 C47 O41 164.1(13) . . . . ?
C46 C41 C47 O42 -6.1(17) . . . . ?
C47 C41 C43 C42 -177.0(9) . . . . ?
C47 C41 C46 C45 177.6(8) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C51 C57 O51 Mn5 170.8(4) . . . . ?
C51 C57 O52 Mn2 78.5(5) . . . . ?
C51 C57 O52 Mn5 -170.3(3) . . . . ?
C52 C51 C56 C55 -1.2(8) . . . . ?
C52 C51 C57 Mn5 -52(2) . . . . ?
C52 C51 C57 O51 -173.4(4) . . . . ?
C52 C51 C57 O52 5.2(6) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C52 C53 C54 C64 177.2(4) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C53 C54 C64 C63 8.6(8) . . . . ?
C53 C54 C64 C65 -170.9(5) . . . . ?
C54 C55 C56 C51 0.2(10) . . . . ?
C54 C64 C65 C66 178.3(5) . . . . ?
C55 C54 C64 C63 -173.9(7) . . . . ?
C55 C54 C64 C65 6.5(8) . . . . ?
C56 C51 C52 C53 1.4(7) . . . . ?
C56 C51 C57 Mn5 128.0(18) . . . . ?
C56 C51 C57 O51 6.7(7) . . . . ?
C56 C51 C57 O52 -174.7(5) . . . . ?
C57 Mn5 C107 C101 -93(5) . . . . ?
C57 Mn5 C107 O101 44.7(3) . . . . ?
C57 Mn5 C107 O102 -137.9(3) . . . . ?
C57 Mn5 O52 Mn2 132.5(3) . . . . ?
C57 Mn5 O101 C107 -138.7(3) . . . . ?
C57 Mn5 O102 C107 54.9(4) . . . . ?
C57 Mn5 O122 C121 51.3(5) . . . . ?
C57 C51 C52 C53 -178.4(4) . . . . ?
C57 C51 C56 C55 178.7(5) . . . . ?
C61 C62 C63 C64 -3.7(15) . . . . ?
C61 C67 O61 Mn2 -72.2(5) . . . 1_455 ?
C61 C67 O61 Mn3 -179.0(4) . . . 1_455 ?
C61 C67 O62 Mn3 178.8(4) . . . 1_455 ?
C62 C61 C66 C65 -0.1(9) . . . . ?
C62 C61 C67 Mn3 -6(5) . . . 1_455 ?
C62 C61 C67 O61 162.1(6) . . . . ?
C62 C61 C67 O62 -19.2(8) . . . . ?
C62 C63 C64 C54 -176.4(8) . . . . ?
C62 C63 C64 C65 3.2(12) . . . . ?
C63 C64 C65 C66 -1.2(9) . . . . ?
C64 C54 C55 C56 -176.9(5) . . . . ?
C64 C65 C66 C61 -0.3(9) . . . . ?
C66 C61 C62 C63 2.1(12) . . . . ?
C66 C61 C67 Mn3 173(4) . . . 1_455 ?
C66 C61 C67 O61 -19.1(7) . . . . ?
C66 C61 C67 O62 159.6(5) . . . . ?
C67 Mn3 C131 C132 52(3) 1_655 . . . ?
C67 Mn3 C131 O131 -34.4(4) 1_655 . . . ?
C67 Mn3 C131 O132 112.1(5) 1_655 . . . ?
C67 Mn3 O11 C17 70.5(4) 1_655 . . . ?
C67 Mn3 O72 C77 -15.0(6) 1_655 . . . ?
C67 Mn3 O131 C131 151.8(4) 1_655 . . . ?
C67 Mn3 O132 C131 -88.6(5) 1_655 . . . ?
C67 C61 C62 C63 -179.1(8) . . . . ?
C67 C61 C66 C65 -178.9(5) . . . . ?
C71 C72 C73 C74 -2.8(8) . . . . ?
C71 C77 O71 Mn2 174.3(3) . . . . ?
C71 C77 O72 Mn3 164.8(4) . . . . ?
C72 C71 C76 C75 1.8(9) . . . . ?
C72 C71 C77 O71 -20.8(6) . . . . ?
C72 C71 C77 O72 161.5(5) . . . . ?
C72 C73 C74 C75 1.8(9) . . . . ?
C72 C73 C74 C84 -178.1(5) . . . . ?
C73 C74 C75 C76 1.0(10) . . . . ?
C73 C74 C84 C83 -41.9(9) . . . . ?
C73 C74 C84 C85 138.9(6) . . . . ?
C74 C75 C76 C71 -2.8(10) . . . . ?
C74 C84 C85 C86 178.7(6) . . . . ?
C75 C74 C84 C83 138.2(7) . . . . ?
C75 C74 C84 C85 -41.0(9) . . . . ?
C76 C71 C72 C73 1.0(8) . . . . ?
C76 C71 C77 O71 158.9(5) . . . . ?
C76 C71 C77 O72 -18.8(7) . . . . ?
C77 C71 C72 C73 -179.4(5) . . . . ?
C77 C71 C76 C75 -177.9(6) . . . . ?
C81 C82 C83 C84 -2.1(11) . . . . ?
C81 C87 O81 Mn4 -173.2(5) . . . 1_456 ?
C81 C87 O82 Mn4 173.0(5) . . . 1_456 ?
C82 C81 C86 C85 3.1(10) . . . . ?
C82 C81 C87 Mn4 -131(4) . . . 1_456 ?
C82 C81 C87 O81 -15.9(10) . . . . ?
C82 C81 C87 O82 168.1(6) . . . . ?
C82 C83 C84 C74 -176.5(6) . . . . ?
C82 C83 C84 C85 2.8(10) . . . . ?
C83 C84 C85 C86 -0.5(10) . . . . ?
C84 C74 C75 C76 -179.1(6) . . . . ?
C84 C85 C86 C81 -2.5(10) . . . . ?
C86 C81 C82 C83 -0.8(10) . . . . ?
C86 C81 C87 Mn4 46(4) . . . 1_456 ?
C86 C81 C87 O81 161.0(7) . . . . ?
C86 C81 C87 O82 -15.0(9) . . . . ?
C87 Mn4 C37 C31 -32(2) 1_654 . . . ?
C87 Mn4 C37 O31 -137.1(3) 1_654 . . . ?
C87 Mn4 C37 O32 52.5(4) 1_654 . . . ?
C87 Mn4 O31 Mn1 -161.6(2) 1_654 . . . ?
C87 Mn4 O31 C37 65.7(4) 1_654 . . . ?
C87 Mn4 O32 C37 -137.2(3) 1_654 . . . ?
C87 Mn4 O112 C117 -171.1(5) 1_654 . . . ?
C87 C81 C82 C83 176.1(6) . . . . ?
C87 C81 C86 C85 -173.8(6) . . . . ?
C91 C92 C93 C94 -1.6(9) . . . . ?
C91 C97 O91 Mn4 -146.7(4) . . . 2_565 ?
C91 C97 O92 Mn1 178.4(3) . . . . ?
C92 C91 C96 C95 1.9(7) . . . . ?
C92 C91 C97 O91 -7.0(6) . . . . ?
C92 C91 C97 O92 171.1(4) . . . . ?
C92 C93 C94 C95 1.4(8) . . . . ?
C92 C93 C94 C104 -176.7(5) . . . . ?
C93 C94 C95 C96 0.4(8) . . . . ?
C93 C94 C104 C103 -41.5(8) . . . . ?
C93 C94 C104 C105 135.9(6) . . . . ?
C94 C95 C96 C91 -2.1(8) . . . . ?
C94 C104 C105 C106 -174.5(5) . . . . ?
C95 C94 C104 C103 140.4(6) . . . . ?
C95 C94 C104 C105 -42.1(7) . . . . ?
C96 C91 C92 C93 -0.1(8) . . . . ?
C96 C91 C97 O91 170.4(4) . . . . ?
C96 C91 C97 O92 -11.6(6) . . . . ?
C97 C91 C92 C93 177.4(5) . . . . ?
C97 C91 C96 C95 -175.5(4) . . . . ?
C101 C102 C103 C104 -3.2(9) . . . . ?
C101 C107 O101 Mn5 176.4(4) . . . . ?
C101 C107 O102 Mn5 -176.2(4) . . . . ?
C102 C101 C106 C105 -0.7(8) . . . . ?
C102 C101 C107 Mn5 120(5) . . . . ?
C102 C101 C107 O101 -16.0(8) . . . . ?
C102 C101 C107 O102 162.9(6) . . . . ?
C102 C103 C104 C94 177.4(5) . . . . ?
C102 C103 C104 C105 0.0(8) . . . . ?
C103 C104 C105 C106 3.0(8) . . . . ?
C104 C94 C95 C96 178.5(5) . . . . ?
C104 C105 C106 C101 -2.6(8) . . . . ?
C106 C101 C102 C103 3.6(9) . . . . ?
C106 C101 C107 Mn5 -57(5) . . . . ?
C106 C101 C107 O101 166.6(5) . . . . ?
C106 C101 C107 O102 -14.5(8) . . . . ?
C107 Mn5 C57 C51 -67.9(19) . . . . ?
C107 Mn5 C57 O51 57.8(3) . . . . ?
C107 Mn5 C57 O52 -130.2(2) . . . . ?
C107 Mn5 O51 C57 -127.3(3) . . . . ?
C107 Mn5 O52 Mn2 -164.06(15) . . . . ?
C107 Mn5 O52 C57 63.4(3) . . . . ?
C107 Mn5 O122 C121 172.2(5) . . . . ?
C107 C101 C102 C103 -173.9(5) . . . . ?
C107 C101 C106 C105 176.8(5) . . . . ?
C111 C112 C113 C114 0.0(10) . . . . ?
C111 C117 O111 Mn1 178.1(4) . . . . ?
C111 C117 O112 Mn4 160.7(4) . . . . ?
C112 C111 C116 C115 -1.7(9) . . . . ?
C112 C111 C117 O111 163.2(5) . . . . ?
C112 C111 C117 O112 -16.6(7) . . . . ?
C112 C113 C114 C114 -179.9(6) . . . 2_575 ?
C112 C113 C114 C115 -2.1(9) . . . . ?
C113 C114 C115 C116 2.4(9) . . . . ?
C114 C114 C115 C116 -179.8(6) 2_575 . . . ?
C114 C115 C116 C111 -0.5(10) . . . . ?
C116 C111 C112 C113 1.9(9) . . . . ?
C116 C111 C117 O111 -14.7(8) . . . . ?
C116 C111 C117 O112 165.5(5) . . . . ?
C117 C111 C112 C113 -176.0(5) . . . . ?
C117 C111 C116 C115 176.2(6) . . . . ?
C122 C121 O121 Mn2 166.3(6) . . . . ?
C122 C121 O122 Mn5 173.7(5) . . . . ?
C131 Mn3 O11 C17 -147.2(4) . . . . ?
C131 Mn3 O72 C77 -148.9(5) . . . . ?
C132 C131 O131 Mn3 -158.0(8) . . . . ?
C132 C131 O132 Mn3 160.8(10) . . . . ?
O11 Mn3 C131 C132 -80(3) . . . . ?
O11 Mn3 C131 O131 -166.4(4) . . . . ?
O11 Mn3 C131 O132 -19.9(6) . . . . ?
O11 Mn3 O72 C77 89.1(5) . . . . ?
O11 Mn3 O131 C131 20.9(6) . . . . ?
O11 Mn3 O132 C131 163.0(5) . . . . ?
O11 C17 O12 Mn2 -17.8(9) . . . . ?
O12 Mn2 O52 Mn5 135.62(14) . . . . ?
O12 Mn2 O52 C57 -117.3(4) . . . . ?
O12 Mn2 O71 C77 -50.7(4) . . . . ?
O12 Mn2 O121 C121 -102.0(6) . . . . ?
O12 C17 O11 Mn3 -9.0(7) . . . . ?
O21 Mn5 C57 C51 161.6(19) 1_545 . . . ?
O21 Mn5 C57 O51 -72.7(3) 1_545 . . . ?
O21 Mn5 C57 O52 99.3(3) 1_545 . . . ?
O21 Mn5 C107 C101 28(5) 1_545 . . . ?
O21 Mn5 C107 O101 165.6(3) 1_545 . . . ?
O21 Mn5 C107 O102 -16.9(4) 1_545 . . . ?
O21 Mn5 O51 C57 111.6(3) 1_545 . . . ?
O21 Mn5 O52 Mn2 43.75(16) 1_545 . . . ?
O21 Mn5 O52 C57 -88.8(3) 1_545 . . . ?
O21 Mn5 O101 C107 -24.0(5) 1_545 . . . ?
O21 Mn5 O102 C107 165.5(4) 1_545 . . . ?
O21 Mn5 O122 C121 -64.5(5) 1_545 . . . ?
O21 C27 O22 Mn2 -25.8(8) . . . 1_565 ?
O22 Mn2 O12 C17 112.8(13) 1_545 . . . ?
O22 Mn2 O52 Mn5 -49.99(13) 1_545 . . . ?
O22 Mn2 O52 C57 57.1(4) 1_545 . . . ?
O22 Mn2 O71 C77 131.6(4) 1_545 . . . ?
O22 Mn2 O121 C121 76.0(6) 1_545 . . . ?
O22 C27 O21 Mn5 -5.3(7) . . . 1_565 ?
O31 Mn1 O31 Mn4 -157(100) 2_565 . . . ?
O31 Mn1 O31 C37 -55(100) 2_565 . . . ?
O31 Mn1 O92 C97 17.9(4) 2_565 . . . ?
O31 Mn1 O92 C97 -162.1(4) . . . . ?
O31 Mn1 O111 C117 -141.1(6) 2_565 . . . ?
O31 Mn1 O111 C117 38.9(6) . . . . ?
O31 Mn4 C37 C31 105(2) . . . . ?
O31 Mn4 C37 O32 -170.3(5) . . . . ?
O31 Mn4 O32 C37 5.6(3) . . . . ?
O31 Mn4 O112 C117 -4.3(5) . . . . ?
O31 C37 O32 Mn4 -9.9(5) . . . . ?
O32 Mn4 C37 C31 -84(2) . . . . ?
O32 Mn4 C37 O31 170.3(5) . . . . ?
O32 Mn4 O31 Mn1 127.3(2) . . . . ?
O32 Mn4 O31 C37 -5.4(3) . . . . ?
O32 Mn4 O112 C117 -62.6(5) . . . . ?
O32 C37 O31 Mn1 -100.2(5) . . . . ?
O32 C37 O31 Mn4 9.5(5) . . . . ?
O51 Mn5 C57 C51 -126(2) . . . . ?
O51 Mn5 C57 O52 172.0(4) . . . . ?
O51 Mn5 C107 C101 -70(5) . . . . ?
O51 Mn5 C107 O101 68.2(3) . . . . ?
O51 Mn5 C107 O102 -114.3(4) . . . . ?
O51 Mn5 O52 Mn2 128.05(17) . . . . ?
O51 Mn5 O52 C57 -4.5(2) . . . . ?
O51 Mn5 O101 C107 -111.1(3) . . . . ?
O51 Mn5 O102 C107 70.3(4) . . . . ?
O51 Mn5 O122 C121 58.7(6) . . . . ?
O51 C57 O52 Mn2 -102.9(5) . . . . ?
O51 C57 O52 Mn5 8.3(5) . . . . ?
O52 Mn2 O12 C17 -177.2(6) . . . . ?
O52 Mn2 O71 C77 -139.6(4) . . . . ?
O52 Mn2 O121 C121 -13.1(6) . . . . ?
O52 Mn5 C57 C51 62.3(19) . . . . ?
O52 Mn5 C57 O51 -172.0(4) . . . . ?
O52 Mn5 C107 C101 -121(5) . . . . ?
O52 Mn5 C107 O101 16.9(4) . . . . ?
O52 Mn5 C107 O102 -165.6(3) . . . . ?
O52 Mn5 O51 C57 4.6(3) . . . . ?
O52 Mn5 O101 C107 -166.4(3) . . . . ?
O52 Mn5 O102 C107 26.9(6) . . . . ?
O52 Mn5 O122 C121 43.8(5) . . . . ?
O52 C57 O51 Mn5 -7.7(4) . . . . ?
O61 Mn2 O12 C17 0.2(6) 1_655 . . . ?
O61 Mn2 O52 Mn5 -23.2(9) 1_655 . . . ?
O61 Mn2 O52 C57 83.8(9) 1_655 . . . ?
O61 Mn2 O71 C77 46.8(4) 1_655 . . . ?
O61 Mn2 O121 C121 160.4(6) 1_655 . . . ?
O61 Mn3 C131 C132 89(3) 1_655 . . . ?
O61 Mn3 C131 O131 2.2(4) 1_655 . . . ?
O61 Mn3 C131 O132 148.7(5) 1_655 . . . ?
O61 Mn3 O11 C17 41.1(4) 1_655 . . . ?
O61 Mn3 O72 C77 -14.2(5) 1_655 . . . ?
O61 Mn3 O131 C131 -178.3(3) 1_655 . . . ?
O61 Mn3 O132 C131 -57.3(8) 1_655 . . . ?
O61 C67 O62 Mn3 -2.5(5) . . . 1_455 ?
O62 Mn3 C131 C132 27(3) 1_655 . . . ?
O62 Mn3 C131 O131 -59.7(4) 1_655 . . . ?
O62 Mn3 C131 O132 86.8(5) 1_655 . . . ?
O62 Mn3 O11 C17 98.9(4) 1_655 . . . ?
O62 Mn3 O72 C77 -18.9(7) 1_655 . . . ?
O62 Mn3 O131 C131 124.5(4) 1_655 . . . ?
O62 Mn3 O132 C131 -100.9(5) 1_655 . . . ?
O62 C67 O61 Mn2 109.1(5) . . . 1_455 ?
O62 C67 O61 Mn3 2.3(4) . . . 1_455 ?
O71 Mn2 O12 C17 90.8(6) . . . . ?
O71 Mn2 O52 Mn5 -134.74(12) . . . . ?
O71 Mn2 O52 C57 -27.7(4) . . . . ?
O71 Mn2 O121 C121 -157.7(16) . . . . ?
O71 C77 O72 Mn3 -12.7(8) . . . . ?
O72 Mn3 C131 C132 -177(3) . . . . ?
O72 Mn3 C131 O131 96.9(4) . . . . ?
O72 Mn3 C131 O132 -116.6(5) . . . . ?
O72 Mn3 O11 C17 -53.1(4) . . . . ?
O72 Mn3 O131 C131 -84.0(4) . . . . ?
O72 Mn3 O132 C131 66.1(5) . . . . ?
O72 C77 O71 Mn2 -8.3(7) . . . . ?
O81 Mn4 C37 C31 -60(2) 1_654 . . . ?
O81 Mn4 C37 O31 -165.2(3) 1_654 . . . ?
O81 Mn4 C37 O32 24.4(5) 1_654 . . . ?
O81 Mn4 O31 Mn1 -166.7(12) 1_654 . . . ?
O81 Mn4 O31 C37 60.5(13) 1_654 . . . ?
O81 Mn4 O32 C37 -164.4(3) 1_654 . . . ?
O81 Mn4 O112 C117 179.8(5) 1_654 . . . ?
O81 C87 O82 Mn4 -2.9(7) . . . 1_456 ?
O82 Mn4 C37 C31 -14(2) 1_654 . . . ?
O82 Mn4 C37 O31 -119.9(3) 1_654 . . . ?
O82 Mn4 C37 O32 69.8(4) 1_654 . . . ?
O82 Mn4 O31 Mn1 -159.20(15) 1_654 . . . ?
O82 Mn4 O31 C37 68.1(3) 1_654 . . . ?
O82 Mn4 O32 C37 -112.4(4) 1_654 . . . ?
O82 Mn4 O112 C117 -158.8(4) 1_654 . . . ?
O82 C87 O81 Mn4 2.7(7) . . . 1_456 ?
O91 Mn4 C37 C31 88(2) 2_565 . . . ?
O91 Mn4 C37 O31 -17.1(3) 2_565 . . . ?
O91 Mn4 C37 O32 172.6(3) 2_565 . . . ?
O91 Mn4 O31 Mn1 -62.67(16) 2_565 . . . ?
O91 Mn4 O31 C37 164.6(3) 2_565 . . . ?
O91 Mn4 O32 C37 -11.4(5) 2_565 . . . ?
O91 Mn4 O112 C117 85.4(5) 2_565 . . . ?
O91 C97 O92 Mn1 -3.8(7) . . . . ?
O92 Mn1 O31 Mn4 48.72(14) 2_565 . . . ?
O92 Mn1 O31 Mn4 -131.28(14) . . . . ?
O92 Mn1 O31 C37 -29.2(5) . . . . ?
O92 Mn1 O31 C37 150.8(5) 2_565 . . . ?
O92 Mn1 O92 C97 162(100) 2_565 . . . ?
O92 Mn1 O111 C117 126.1(6) . . . . ?
O92 Mn1 O111 C117 -53.9(6) 2_565 . . . ?
O92 C97 O91 Mn4 35.4(8) . . . 2_565 ?
O101 Mn5 C57 C51 -47.8(19) . . . . ?
O101 Mn5 C57 O51 77.9(3) . . . . ?
O101 Mn5 C57 O52 -110.1(2) . . . . ?
O101 Mn5 C107 C101 -138(5) . . . . ?
O101 Mn5 C107 O102 177.5(6) . . . . ?
O101 Mn5 O51 C57 -100.1(3) . . . . ?
O101 Mn5 O52 Mn2 -155.80(14) . . . . ?
O101 Mn5 O52 C57 71.7(3) . . . . ?
O101 Mn5 O102 C107 -1.5(3) . . . . ?
O101 Mn5 O122 C121 142.9(5) . . . . ?
O101 C107 O102 Mn5 2.7(6) . . . . ?
O102 Mn5 C57 C51 -92.8(19) . . . . ?
O102 Mn5 C57 O51 32.9(4) . . . . ?
O102 Mn5 C57 O52 -155.1(2) . . . . ?
O102 Mn5 C107 C101 45(5) . . . . ?
O102 Mn5 C107 O101 -177.5(6) . . . . ?
O102 Mn5 O51 C57 -154.4(3) . . . . ?
O102 Mn5 O52 Mn2 -179.9(3) . . . . ?
O102 Mn5 O52 C57 47.6(4) . . . . ?
O102 Mn5 O101 C107 1.4(3) . . . . ?
O102 Mn5 O122 C121 -158.8(5) . . . . ?
O102 C107 O101 Mn5 -2.5(6) . . . . ?
O111 Mn1 O31 Mn4 -43.96(16) . . . . ?
O111 Mn1 O31 Mn4 136.04(16) 2_565 . . . ?
O111 Mn1 O31 C37 -121.9(5) 2_565 . . . ?
O111 Mn1 O31 C37 58.1(5) . . . . ?
O111 Mn1 O92 C97 -75.6(4) 2_565 . . . ?
O111 Mn1 O92 C97 104.4(4) . . . . ?
O111 Mn1 O111 C117 -32(100) 2_565 . . . ?
O111 C117 O112 Mn4 -19.1(8) . . . . ?
O112 Mn4 C37 C31 -162(2) . . . . ?
O112 Mn4 C37 O31 92.6(3) . . . . ?
O112 Mn4 C37 O32 -77.8(4) . . . . ?
O112 Mn4 O31 Mn1 38.20(19) . . . . ?
O112 Mn4 O31 C37 -94.5(3) . . . . ?
O112 Mn4 O32 C37 107.1(3) . . . . ?
O112 C117 O111 Mn1 -2.2(10) . . . . ?
O121 Mn2 O12 C17 -86.0(6) . . . . ?
O121 Mn2 O52 Mn5 47.48(15) . . . . ?
O121 Mn2 O52 C57 154.5(4) . . . . ?
O121 Mn2 O71 C77 5(2) . . . . ?
O121 C121 O122 Mn5 -5.2(9) . . . . ?
O122 Mn5 C57 C51 47(2) . . . . ?
O122 Mn5 C57 O51 172.7(3) . . . . ?
O122 Mn5 C57 O52 -15.3(3) . . . . ?
O122 Mn5 C107 C101 136(5) . . . . ?
O122 Mn5 C107 O101 -86.4(3) . . . . ?
O122 Mn5 C107 O102 91.1(4) . . . . ?
O122 Mn5 O51 C57 -13.1(5) . . . . ?
O122 Mn5 O52 Mn2 -60.15(16) . . . . ?
O122 Mn5 O52 C57 167.3(3) . . . . ?
O122 Mn5 O101 C107 96.8(3) . . . . ?
O122 Mn5 O102 C107 -92.6(4) . . . . ?
O122 C121 O121 Mn2 -14.8(10) . . . . ?
O131 Mn3 C131 C132 86(3) . . . . ?
O131 Mn3 C131 O132 146.5(7) . . . . ?
O131 Mn3 O11 C17 -157.4(4) . . . . ?
O131 Mn3 O72 C77 -123.9(5) . . . . ?
O131 Mn3 O132 C131 -18.2(4) . . . . ?
O131 C131 O132 Mn3 36.7(7) . . . . ?
O132 Mn3 C131 C132 -60(3) . . . . ?
O132 Mn3 C131 O131 -146.5(7) . . . . ?
O132 Mn3 O11 C17 -155.9(4) . . . . ?
O132 Mn3 O72 C77 -172.7(6) . . . . ?
O132 Mn3 O131 C131 18.8(4) . . . . ?
O132 C131 O131 Mn3 -32.9(6) . . . . ?
N141 C141 N142 C143 -0.4(9) . . . . ?
N141 C141 N142 C145 178.3(8) . . . . ?
C141 N141 C142 C143 -0.1(10) . . . . ?
C141 N142 C143 C142 0.4(11) . . . . ?
C141 N142 C145 C146 74.3(12) . . . . ?
N142 C143 C142 N141 -0.2(12) . . . . ?
N142 C145 C146 C147 -176.9(10) . . . . ?
C143 N142 C145 C146 -107.3(11) . . . . ?
C142 N141 C141 N142 0.4(8) . . . . ?
C144 N141 C141 N142 -178.2(6) . . . . ?
C144 N141 C142 C143 178.4(8) . . . . ?
C145 N142 C143 C142 -178.3(9) . . . . ?
C145 C146 C147 C148 173.4(17) . . . . ?
N151 C151 N152 C153 -13(3) . . . . ?
N151 C151 N152 C155 176.8(18) . . . . ?
N151 C151 C153 N152 169(2) . . . . ?
N151 C151 C153 C152 -5(3) . . . . ?
C151 N151 C152 C153 -7(4) . . . . ?
C151 N152 C153 C152 7(4) . . . . ?
C151 N152 C155 C156 -37(15) . . . . ?
C151 C153 C152 N151 6(3) . . . . ?
N152 C151 C153 C152 -173(3) . . . . ?
N152 C153 C152 N151 0(5) . . . . ?
N152 C155 C156 C157 -101(18) . . . . ?
C153 C151 N152 C155 -170(3) . . . . ?
C153 N152 C155 C156 161(14) . . . . ?
C152 N151 C151 N152 12(3) . . . . ?
C152 N151 C151 C153 4(2) . . . . ?
C154 N151 C151 N152 -152(4) . . . . ?
C154 N151 C151 C153 -160(4) . . . . ?
C154 N151 C152 C153 160(3) . . . . ?
C155 N152 C153 C151 164(4) . . . . ?
C155 N152 C153 C152 171(3) . . . . ?
C155 C156 C157 C158 141(8) . . . . ?
C156 C157 C158 C157 -58(100) . . . 2_465 ?
N1 C1 N2 C3 21(2) . . . . ?
N1 C1 N2 C5 152.6(17) . . . . ?
C1 N1 C2 C3 24(2) . . . . ?
C1 N2 C3 C2 -6(3) . . . . ?
C1 N2 C5 C6 -115.1(18) . . . . ?
N2 C3 C2 N1 -11(3) . . . . ?
N2 C5 C6 C7 148(2) . . . . ?
C3 N2 C5 C6 -18(5) . . . . ?
C2 N1 C1 N2 -28(2) . . . . ?
C4 N1 C1 N2 161.8(17) . . . . ?
C4 N1 C2 C3 -168(2) . . . . ?
C5 N2 C3 C2 -109(3) . . . . ?
C5 C6 C7 C8 -31(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
