# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_mo_i06ub38a_0m_aa_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1536190'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H90 Cl6 Mn7 N6 Na2 O20, 1.5(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C97.50 H100 Cl6 Mn7 N6 Na2 O23.50'
_chemical_formula_weight         2375.09

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'
Na Na 0.0362 0.0249 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.6858(15)
_cell_length_b                   19.6858(15)
_cell_length_c                   28.677(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9624.4(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4115
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.36

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             3642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22116
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35

_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8692
_reflns_number_gt                5179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
At the end of refinement, large voids remained in the structure 
containing only diffuse electron density that could not be modelled 
satisfactorily. 
These voids were thus analyzed and taken into account by PLATON/SQUEEZE, 
occupy a total of 1546.9 Å3 per cell (main voids volumes are 516 Å3 ), 
resulting in a significant improvement both in R1 and wR2 factors. 
The derived figures (electro/volumes) would reasonably account for a 
number of diffuse small solvent molecules, e.g water or  ethanol or acetonitrile
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0447P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(15)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         8692
_refine_ls_number_parameters     402
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 0.015 489 51 ' '
2 0.000 0.000 0.348 485 50 ' '
3 0.667 0.333 0.682 486 50 ' '
_platon_squeeze_details          ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42736(7) 0.76332(7) 0.60734(4) 0.0218(3) Uani 1 1 d . . . . .
Mn2 Mn 0.41890(7) 0.64996(7) 0.39190(5) 0.0221(3) Uani 1 1 d . . . . .
Mn3 Mn 0.3333 0.6667 0.50111(9) 0.0104(4) Uani 1 3 d S T P . .
Cl1 Cl 0.33528(15) 0.82134(15) 0.60917(10) 0.0433(7) Uani 1 1 d . . . . .
Cl2 Cl 0.50334(14) 0.80548(15) 0.39072(10) 0.0457(7) Uani 1 1 d . . . . .
Na1 Na 0.3333 0.6667 0.7074(2) 0.0350(17) Uani 1 3 d S T P . .
Na2 Na 0.3333 0.6667 0.2924(2) 0.0362(17) Uani 1 3 d S T P . .
O1 O 0.4272(3) 0.7613(3) 0.5428(3) 0.0325(19) Uani 1 1 d . . . . .
O2 O 0.4427(4) 0.7702(3) 0.6728(2) 0.0328(18) Uani 1 1 d . . . . .
O3 O 0.4513(4) 0.7188(4) 0.7552(3) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.4200(3) 0.6567(3) 0.4578(3) 0.0326(18) Uani 1 1 d . . . . .
O5 O 0.4235(4) 0.6387(4) 0.3271(3) 0.0400(19) Uani 1 1 d . . . . .
O6 O 0.3737(4) 0.5953(4) 0.2403(2) 0.0437(18) Uani 1 1 d D U . . .
O7 O 0.3333 0.6667 0.6117(4) 0.034(3) Uani 1 3 d S T P . .
O8 O 0.3333 0.6667 0.3856(4) 0.031(3) Uani 1 3 d S T P . .
N1 N 0.5230(4) 0.8676(4) 0.6004(3) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.5059(4) 0.6293(4) 0.4014(3) 0.0337(19) Uani 1 1 d . . . . .
C1 C 0.4948(6) 0.8256(6) 0.5225(4) 0.044(3) Uani 1 1 d . . . . .
H1A H 0.4827 0.8362 0.4911 0.053 Uiso 1 1 calc R U . . .
H1B H 0.5374 0.8136 0.5202 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5200(5) 0.8991(5) 0.5550(3) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.4763 0.9103 0.5556 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5944(3) 0.9747(3) 0.5400(2) 0.046(3) Uani 1 1 d G . . . .
C4 C 0.6527(5) 0.9759(4) 0.5120(3) 0.057(3) Uani 1 1 d G . . . .
H4 H 0.6477 0.9286 0.5010 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7183(4) 1.0470(5) 0.5003(3) 0.082(5) Uani 1 1 d G . . . .
H5 H 0.7576 1.0478 0.4814 0.099 Uiso 1 1 calc R U . . .
C6 C 0.7256(4) 1.1169(4) 0.5165(3) 0.081(5) Uani 1 1 d G . . . .
H6 H 0.7699 1.1650 0.5086 0.097 Uiso 1 1 calc R U . . .
C7 C 0.6674(5) 1.1157(3) 0.5445(3) 0.069(4) Uani 1 1 d G . . . .
H7 H 0.6723 1.1629 0.5555 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6018(4) 1.0446(4) 0.5563(2) 0.060(3) Uani 1 1 d G . . . .
H8 H 0.5624 1.0438 0.5752 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5770(6) 0.9030(6) 0.6304(4) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.6188 0.9527 0.6223 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5791(6) 0.8740(6) 0.6746(4) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.6478(6) 0.9131(6) 0.7014(4) 0.047(3) Uani 1 1 d . U . . .
H11 H 0.6923 0.9565 0.6886 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6514(6) 0.8896(6) 0.7455(4) 0.046(3) Uani 1 1 d . U . . .
H12 H 0.6979 0.9180 0.7628 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5890(6) 0.8256(6) 0.7651(4) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.5928 0.8097 0.7955 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5190(6) 0.7837(6) 0.7396(4) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.5122(6) 0.8083(6) 0.6939(4) 0.040(3) Uani 1 1 d . . . . .
C16 C 0.4607(8) 0.6841(8) 0.7960(5) 0.084(5) Uani 1 1 d . . . . .
H16A H 0.5020 0.6716 0.7912 0.126 Uiso 1 1 calc R U . . .
H16B H 0.4119 0.6365 0.8030 0.126 Uiso 1 1 calc R U . . .
H16C H 0.4745 0.7205 0.8219 0.126 Uiso 1 1 calc R U . . .
C17 C 0.4971(5) 0.6797(6) 0.4749(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.4952 0.6718 0.5087 0.040 Uiso 1 1 calc R U . . .
H17B H 0.5325 0.7355 0.4684 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5277(5) 0.6311(6) 0.4512(3) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.4989 0.5770 0.4637 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6138(3) 0.6646(4) 0.4607(3) 0.047(3) Uani 1 1 d G . . . .
C20 C 0.6374(4) 0.6313(4) 0.4952(3) 0.064(3) Uani 1 1 d G . . . .
H20 H 0.6000 0.5858 0.5108 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7164(5) 0.6651(5) 0.5067(3) 0.074(4) Uani 1 1 d G U . . .
H21 H 0.7323 0.6426 0.5301 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7717(3) 0.7323(5) 0.4837(3) 0.070(4) Uani 1 1 d G U . . .
H22 H 0.8251 0.7552 0.4914 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7481(4) 0.7656(4) 0.4491(3) 0.071(4) Uani 1 1 d G U . . .
H23 H 0.7855 0.8111 0.4335 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6691(4) 0.7317(4) 0.4376(2) 0.061(3) Uani 1 1 d G U . . .
H24 H 0.6532 0.7543 0.4143 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5393(5) 0.6088(5) 0.3708(4) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.5811 0.6020 0.3805 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5165(4) 0.5951(4) 0.32090(18) 0.038(3) Uani 1 1 d G . . . .
C27 C 0.5522(3) 0.5635(4) 0.2936(2) 0.048(3) Uani 1 1 d G . . . .
H27 H 0.5922 0.5562 0.3063 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5288(4) 0.5425(4) 0.2476(2) 0.051(3) Uani 1 1 d G U . . .
H28 H 0.5530 0.5211 0.2292 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4697(4) 0.5532(4) 0.22892(18) 0.049(3) Uani 1 1 d DG U . . .
H29 H 0.4539 0.5390 0.1978 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4340(3) 0.5849(4) 0.2562(2) 0.038(3) Uani 1 1 d G . . . .
C31 C 0.4574(4) 0.6058(4) 0.3022(2) 0.035(3) Uani 1 1 d G . . . .
C32 C 0.3391(7) 0.5590(8) 0.1978(4) 0.073(4) Uani 1 1 d D U . . .
H32A H 0.3174 0.5880 0.1827 0.110 Uiso 1 1 calc R U . . .
H32B H 0.2976 0.5057 0.2036 0.110 Uiso 1 1 calc R U . . .
H32C H 0.3785 0.5584 0.1778 0.110 Uiso 1 1 calc R U . . .
O1W O 0.6408(9) 0.8331(11) 0.3188(6) 0.093(5) Uani 0.5 1 d D . P . .
H1O H 0.6405 0.8697 0.3330 0.112 Uiso 0.5 1 calc R U P . .
C1W C 0.5981(14) 0.8181(17) 0.2774(8) 0.093(5) Uani 0.5 1 d D . P . .
H1WA H 0.6280 0.8139 0.2519 0.112 Uiso 0.5 1 calc R U P . .
H1WB H 0.5880 0.8607 0.2713 0.112 Uiso 0.5 1 calc R U P . .
H1WC H 0.5487 0.7694 0.2804 0.112 Uiso 0.5 1 calc R U P . .
O2W O 0.522(3) 0.576(4) 0.7046(16) 0.204(16) Uani 0.25 1 d . . P . .
O3W O 0.774(3) 0.785(4) 0.3074(15) 0.204(16) Uani 0.25 1 d . . P . .
O4W O 0.3333 0.6667 0.0793(14) 0.204(16) Uani 0.4999 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.852(8) . ?
Mn1 O7 1.8816(15) . ?
Mn1 O2 1.894(7) . ?
Mn1 N1 1.984(7) . ?
Mn1 Cl1 2.581(3) . ?
Mn1 Cl1 2.711(3) 3_565 ?
Mn1 Na1 3.428(6) . ?
Mn2 O8 1.8793(16) . ?
Mn2 O5 1.880(8) . ?
Mn2 O4 1.894(8) . ?
Mn2 N2 1.968(7) . ?
Mn2 Cl2 2.655(3) . ?
Mn2 Cl2 2.730(3) 3_565 ?
Mn2 Na2 3.412(6) . ?
Mn3 O4 2.196(7) . ?
Mn3 O4 2.196(7) 2_665 ?
Mn3 O4 2.196(7) 3_565 ?
Mn3 O1 2.207(7) 3_565 ?
Mn3 O1 2.207(7) . ?
Mn3 O1 2.207(7) 2_665 ?
Cl1 Mn1 2.711(3) 2_665 ?
Cl2 Mn2 2.730(3) 2_665 ?
Na1 O2 2.320(7) 2_665 ?
Na1 O2 2.320(7) 3_565 ?
Na1 O2 2.321(7) . ?
Na1 O3 2.438(8) 3_565 ?
Na1 O3 2.438(8) . ?
Na1 O3 2.438(8) 2_665 ?
Na1 O7 2.742(14) . ?
Na1 Mn1 3.428(6) 2_665 ?
Na1 Mn1 3.428(6) 3_565 ?
Na2 O5 2.328(7) . ?
Na2 O5 2.328(7) 2_665 ?
Na2 O5 2.328(7) 3_565 ?
Na2 O6 2.439(8) 2_665 ?
Na2 O6 2.439(8) . ?
Na2 O6 2.439(8) 3_565 ?
Na2 O8 2.674(13) . ?
Na2 Mn2 3.412(6) 2_665 ?
Na2 Mn2 3.412(6) 3_565 ?
O1 C1 1.424(12) . ?
O2 C15 1.333(11) . ?
O3 C14 1.380(12) . ?
O3 C16 1.413(13) . ?
O4 C17 1.436(11) . ?
O5 C31 1.344(8) . ?
O6 C30 1.379(8) . ?
O6 C32 1.404(10) . ?
O7 Mn1 1.8816(15) 2_665 ?
O7 Mn1 1.8816(15) 3_565 ?
O8 Mn2 1.8793(17) 2_665 ?
O8 Mn2 1.8793(17) 3_565 ?
N1 C9 1.270(11) . ?
N1 C2 1.457(12) . ?
N2 C25 1.277(11) . ?
N2 C18 1.486(11) . ?
C1 C2 1.579(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.537(10) . ?
C2 H2 0.9900 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9400 . ?
C5 C6 1.3900 . ?
C5 H5 0.9400 . ?
C6 C7 1.3900 . ?
C6 H6 0.9400 . ?
C7 C8 1.3900 . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.400(14) . ?
C9 H9 0.9400 . ?
C10 C11 1.404(13) . ?
C10 C15 1.418(13) . ?
C11 C12 1.359(13) . ?
C11 H11 0.9400 . ?
C12 C13 1.367(14) . ?
C12 H12 0.9400 . ?
C13 C14 1.405(14) . ?
C13 H13 0.9400 . ?
C14 C15 1.427(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.521(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.504(10) . ?
C18 H18 0.9900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9400 . ?
C21 C22 1.3900 . ?
C21 H21 0.9400 . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 C24 1.3900 . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.483(11) . ?
C25 H25 0.9400 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9400 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
O1W C1W 1.397(13) . ?
O1W H1O 0.8300 . ?
C1W H1WA 0.9700 . ?
C1W H1WB 0.9700 . ?
C1W H1WC 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O7 93.2(4) . . ?
O1 Mn1 O2 172.0(3) . . ?
O7 Mn1 O2 92.7(4) . . ?
O1 Mn1 N1 85.0(3) . . ?
O7 Mn1 N1 176.5(3) . . ?
O2 Mn1 N1 89.4(3) . . ?
O1 Mn1 Cl1 92.01(19) . . ?
O7 Mn1 Cl1 83.84(7) . . ?
O2 Mn1 Cl1 94.0(2) . . ?
N1 Mn1 Cl1 93.3(2) . . ?
O1 Mn1 Cl1 90.08(19) . 3_565 ?
O7 Mn1 Cl1 80.25(6) . 3_565 ?
O2 Mn1 Cl1 85.58(19) . 3_565 ?
N1 Mn1 Cl1 102.7(2) . 3_565 ?
Cl1 Mn1 Cl1 164.04(8) . 3_565 ?
O1 Mn1 Na1 146.1(2) . . ?
O7 Mn1 Na1 53.0(4) . . ?
O2 Mn1 Na1 40.0(2) . . ?
N1 Mn1 Na1 128.9(2) . . ?
Cl1 Mn1 Na1 85.69(7) . . ?
Cl1 Mn1 Na1 83.77(7) 3_565 . ?
O8 Mn2 O5 91.5(4) . . ?
O8 Mn2 O4 93.6(4) . . ?
O5 Mn2 O4 174.7(3) . . ?
O8 Mn2 N2 177.0(4) . . ?
O5 Mn2 N2 90.8(3) . . ?
O4 Mn2 N2 84.0(3) . . ?
O8 Mn2 Cl2 84.04(7) . . ?
O5 Mn2 Cl2 94.8(2) . . ?
O4 Mn2 Cl2 87.3(2) . . ?
N2 Mn2 Cl2 97.6(2) . . ?
O8 Mn2 Cl2 81.91(7) . 3_565 ?
O5 Mn2 Cl2 85.5(2) . 3_565 ?
O4 Mn2 Cl2 93.7(2) . 3_565 ?
N2 Mn2 Cl2 96.4(2) . 3_565 ?
Cl2 Mn2 Cl2 165.96(8) . 3_565 ?
O8 Mn2 Na2 51.3(4) . . ?
O5 Mn2 Na2 40.5(2) . . ?
O4 Mn2 Na2 144.7(2) . . ?
N2 Mn2 Na2 131.2(2) . . ?
Cl2 Mn2 Na2 86.15(7) . . ?
Cl2 Mn2 Na2 85.00(7) 3_565 . ?
O4 Mn3 O4 91.2(3) . 2_665 ?
O4 Mn3 O4 91.2(3) . 3_565 ?
O4 Mn3 O4 91.2(3) 2_665 3_565 ?
O4 Mn3 O1 84.3(2) . 3_565 ?
O4 Mn3 O1 174.9(3) 2_665 3_565 ?
O4 Mn3 O1 91.2(2) 3_565 3_565 ?
O4 Mn3 O1 91.2(2) . . ?
O4 Mn3 O1 84.3(2) 2_665 . ?
O4 Mn3 O1 174.9(3) 3_565 . ?
O1 Mn3 O1 93.5(3) 3_565 . ?
O4 Mn3 O1 174.9(3) . 2_665 ?
O4 Mn3 O1 91.2(2) 2_665 2_665 ?
O4 Mn3 O1 84.3(2) 3_565 2_665 ?
O1 Mn3 O1 93.5(3) 3_565 2_665 ?
O1 Mn3 O1 93.5(3) . 2_665 ?
Mn1 Cl1 Mn1 75.78(8) . 2_665 ?
Mn2 Cl2 Mn2 73.96(8) . 2_665 ?
O2 Na1 O2 103.1(3) 2_665 3_565 ?
O2 Na1 O2 103.1(3) 2_665 . ?
O2 Na1 O2 103.1(3) 3_565 . ?
O2 Na1 O3 103.1(2) 2_665 3_565 ?
O2 Na1 O3 66.5(2) 3_565 3_565 ?
O2 Na1 O3 153.5(3) . 3_565 ?
O2 Na1 O3 153.5(3) 2_665 . ?
O2 Na1 O3 103.1(2) 3_565 . ?
O2 Na1 O3 66.5(2) . . ?
O3 Na1 O3 91.4(3) 3_565 . ?
O2 Na1 O3 66.5(2) 2_665 2_665 ?
O2 Na1 O3 153.5(3) 3_565 2_665 ?
O2 Na1 O3 103.1(2) . 2_665 ?
O3 Na1 O3 91.4(3) 3_565 2_665 ?
O3 Na1 O3 91.4(3) . 2_665 ?
O2 Na1 O7 64.7(2) 2_665 . ?
O2 Na1 O7 64.7(2) 3_565 . ?
O2 Na1 O7 64.7(2) . . ?
O3 Na1 O7 124.3(2) 3_565 . ?
O3 Na1 O7 124.3(2) . . ?
O3 Na1 O7 124.3(2) 2_665 . ?
O2 Na1 Mn1 31.62(19) 2_665 2_665 ?
O2 Na1 Mn1 81.9(2) 3_565 2_665 ?
O2 Na1 Mn1 85.4(2) . 2_665 ?
O3 Na1 Mn1 115.5(2) 3_565 2_665 ?
O3 Na1 Mn1 151.9(2) . 2_665 ?
O3 Na1 Mn1 95.80(19) 2_665 2_665 ?
O7 Na1 Mn1 33.21(7) . 2_665 ?
O2 Na1 Mn1 85.4(2) 2_665 3_565 ?
O2 Na1 Mn1 31.62(19) 3_565 3_565 ?
O2 Na1 Mn1 81.9(2) . 3_565 ?
O3 Na1 Mn1 95.80(19) 3_565 3_565 ?
O3 Na1 Mn1 115.5(2) . 3_565 ?
O3 Na1 Mn1 151.9(2) 2_665 3_565 ?
O7 Na1 Mn1 33.21(7) . 3_565 ?
Mn1 Na1 Mn1 56.63(11) 2_665 3_565 ?
O2 Na1 Mn1 81.9(2) 2_665 . ?
O2 Na1 Mn1 85.4(2) 3_565 . ?
O2 Na1 Mn1 31.6(2) . . ?
O3 Na1 Mn1 151.9(2) 3_565 . ?
O3 Na1 Mn1 95.80(19) . . ?
O3 Na1 Mn1 115.5(2) 2_665 . ?
O7 Na1 Mn1 33.21(7) . . ?
Mn1 Na1 Mn1 56.63(11) 2_665 . ?
Mn1 Na1 Mn1 56.63(11) 3_565 . ?
O5 Na2 O5 103.1(3) . 2_665 ?
O5 Na2 O5 103.1(3) . 3_565 ?
O5 Na2 O5 103.1(3) 2_665 3_565 ?
O5 Na2 O6 108.1(2) . 2_665 ?
O5 Na2 O6 67.6(3) 2_665 2_665 ?
O5 Na2 O6 148.7(3) 3_565 2_665 ?
O5 Na2 O6 67.6(3) . . ?
O5 Na2 O6 148.7(3) 2_665 . ?
O5 Na2 O6 108.1(2) 3_565 . ?
O6 Na2 O6 86.5(3) 2_665 . ?
O5 Na2 O6 148.7(3) . 3_565 ?
O5 Na2 O6 108.1(2) 2_665 3_565 ?
O5 Na2 O6 67.6(3) 3_565 3_565 ?
O6 Na2 O6 86.5(3) 2_665 3_565 ?
O6 Na2 O6 86.5(3) . 3_565 ?
O5 Na2 O8 64.7(2) . . ?
O5 Na2 O8 64.7(2) 2_665 . ?
O5 Na2 O8 64.7(2) 3_565 . ?
O6 Na2 O8 127.7(2) 2_665 . ?
O6 Na2 O8 127.7(2) . . ?
O6 Na2 O8 127.7(2) 3_565 . ?
O5 Na2 Mn2 31.6(2) . . ?
O5 Na2 Mn2 81.8(2) 2_665 . ?
O5 Na2 Mn2 85.5(3) 3_565 . ?
O6 Na2 Mn2 120.60(18) 2_665 . ?
O6 Na2 Mn2 97.92(18) . . ?
O6 Na2 Mn2 152.7(2) 3_565 . ?
O8 Na2 Mn2 33.25(7) . . ?
O5 Na2 Mn2 85.5(3) . 2_665 ?
O5 Na2 Mn2 31.6(2) 2_665 2_665 ?
O5 Na2 Mn2 81.8(2) 3_565 2_665 ?
O6 Na2 Mn2 97.91(18) 2_665 2_665 ?
O6 Na2 Mn2 152.7(2) . 2_665 ?
O6 Na2 Mn2 120.59(18) 3_565 2_665 ?
O8 Na2 Mn2 33.24(7) . 2_665 ?
Mn2 Na2 Mn2 56.69(11) . 2_665 ?
O5 Na2 Mn2 81.8(2) . 3_565 ?
O5 Na2 Mn2 85.5(3) 2_665 3_565 ?
O5 Na2 Mn2 31.6(2) 3_565 3_565 ?
O6 Na2 Mn2 152.7(2) 2_665 3_565 ?
O6 Na2 Mn2 120.60(18) . 3_565 ?
O6 Na2 Mn2 97.91(18) 3_565 3_565 ?
O8 Na2 Mn2 33.24(7) . 3_565 ?
Mn2 Na2 Mn2 56.69(11) . 3_565 ?
Mn2 Na2 Mn2 56.69(11) 2_665 3_565 ?
C1 O1 Mn1 113.5(6) . . ?
C1 O1 Mn3 123.0(7) . . ?
Mn1 O1 Mn3 123.4(3) . . ?
C15 O2 Mn1 125.0(6) . . ?
C15 O2 Na1 122.6(7) . . ?
Mn1 O2 Na1 108.4(3) . . ?
C14 O3 C16 114.6(9) . . ?
C14 O3 Na1 118.9(6) . . ?
C16 O3 Na1 126.1(7) . . ?
C17 O4 Mn2 109.5(6) . . ?
C17 O4 Mn3 121.7(6) . . ?
Mn2 O4 Mn3 126.1(3) . . ?
C31 O5 Mn2 130.3(5) . . ?
C31 O5 Na2 120.6(6) . . ?
Mn2 O5 Na2 107.9(3) . . ?
C30 O6 C32 116.4(7) . . ?
C30 O6 Na2 115.9(5) . . ?
C32 O6 Na2 127.6(6) . . ?
Mn1 O7 Mn1 119.56(9) 2_665 3_565 ?
Mn1 O7 Mn1 119.56(9) 2_665 . ?
Mn1 O7 Mn1 119.56(9) 3_565 . ?
Mn1 O7 Na1 93.8(4) 2_665 . ?
Mn1 O7 Na1 93.8(4) 3_565 . ?
Mn1 O7 Na1 93.8(4) . . ?
Mn2 O8 Mn2 119.09(12) 2_665 3_565 ?
Mn2 O8 Mn2 119.09(12) 2_665 . ?
Mn2 O8 Mn2 119.09(12) 3_565 . ?
Mn2 O8 Na2 95.5(4) 2_665 . ?
Mn2 O8 Na2 95.5(4) 3_565 . ?
Mn2 O8 Na2 95.5(4) . . ?
C9 N1 C2 124.9(8) . . ?
C9 N1 Mn1 126.9(7) . . ?
C2 N1 Mn1 108.1(6) . . ?
C25 N2 C18 118.7(8) . . ?
C25 N2 Mn2 127.5(7) . . ?
C18 N2 Mn2 113.5(5) . . ?
O1 C1 C2 107.4(8) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C3 116.1(7) . . ?
N1 C2 C1 101.5(8) . . ?
C3 C2 C1 115.7(8) . . ?
N1 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 123.8(6) . . ?
C8 C3 C2 116.2(6) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N1 C9 C10 125.2(9) . . ?
N1 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
C9 C10 C11 119.3(9) . . ?
C9 C10 C15 121.5(10) . . ?
C11 C10 C15 119.1(10) . . ?
C12 C11 C10 121.5(10) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.4(10) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.5(10) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O3 C14 C13 125.8(10) . . ?
O3 C14 C15 113.6(9) . . ?
C13 C14 C15 120.6(10) . . ?
O2 C15 C10 124.0(10) . . ?
O2 C15 C14 118.2(9) . . ?
C10 C15 C14 117.8(9) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 109.9(8) . . ?
O4 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O4 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C19 115.6(7) . . ?
N2 C18 C17 104.0(7) . . ?
C19 C18 C17 111.0(7) . . ?
N2 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.4(6) . . ?
C24 C19 C18 120.4(6) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
N2 C25 C26 124.3(8) . . ?
N2 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 116.7(6) . . ?
C31 C26 C25 123.0(6) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O6 C30 C29 123.2(5) . . ?
O6 C30 C31 116.8(5) . . ?
C29 C30 C31 120.0 . . ?
O5 C31 C30 118.4(5) . . ?
O5 C31 C26 121.5(5) . . ?
C30 C31 C26 120.0 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1W O1W H1O 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mo_I06UB223_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1536191'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H90 Br6 Mn7 N6 Na2 O20, C4 H10 O, 4(C2 H3 N)'
_chemical_formula_sum            'C108 H112 Br6 Mn7 N10 Na2 O21'
_chemical_formula_weight         2796.09

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.2067(6)
_cell_length_b                   14.5629(7)
_cell_length_c                   16.5401(8)
_cell_angle_alpha                91.435(2)
_cell_angle_beta                 112.245(2)
_cell_angle_gamma                110.988(2)
_cell_volume                     2905.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.03

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             1405
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.876
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136867
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         30.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             33850
_reflns_number_gt                30291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0400P)²+0.3227P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 13617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0096(16)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         33850
_refine_ls_number_parameters     1349
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.57226(3) 0.82425(3) 0.44418(3) 0.01885(8) Uani 1 1 d . . . . .
Mn1 Mn 0.46820(4) 0.64061(4) 0.32269(4) 0.01152(11) Uani 1 1 d . . . . .
Mn2 Mn 0.62215(5) 0.51592(4) 0.34461(4) 0.01082(10) Uani 1 1 d . . . . .
Mn3 Mn 0.72110(5) 0.72686(4) 0.47661(4) 0.01221(11) Uani 1 1 d . . . . .
Mn4 Mn 0.28818(4) 0.32271(4) 0.54840(4) 0.01158(11) Uani 1 1 d . . . . .
Mn5 Mn 0.44058(5) 0.52001(4) 0.70317(4) 0.01158(11) Uani 1 1 d . . . . .
Mn6 Mn 0.53992(5) 0.35782(4) 0.68482(4) 0.01087(11) Uani 1 1 d . . . . .
Mn7 Mn 0.51631(4) 0.51582(4) 0.51506(4) 0.00850(10) Uani 1 1 d . . . . .
Na1 Na 0.68143(13) 0.72896(12) 0.25953(11) 0.0168(3) Uani 1 1 d . . . . .
Na2 Na 0.33726(13) 0.29357(12) 0.76410(10) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.4216(2) 0.5729(2) 0.40490(18) 0.0120(5) Uani 1 1 d . . . . .
O2 O 0.5055(2) 0.7153(2) 0.23819(19) 0.0160(5) Uani 1 1 d . . . . .
O3 O 0.6231(3) 0.8526(2) 0.1771(2) 0.0240(7) Uani 1 1 d . . . . .
O4 O 0.5711(2) 0.45401(18) 0.42770(17) 0.0109(5) Uani 1 1 d . . . . .
O5 O 0.6707(2) 0.5649(2) 0.25500(17) 0.0143(5) Uani 1 1 d . . . . .
O6 O 0.6661(3) 0.6514(2) 0.1180(2) 0.0218(6) Uani 1 1 d . . . . .
O7 O 0.6647(2) 0.65688(19) 0.55400(17) 0.0122(5) Uani 1 1 d . . . . .
O8 O 0.7923(2) 0.8052(2) 0.40994(19) 0.0172(6) Uani 1 1 d . . . . .
O9 O 0.8709(2) 0.8336(3) 0.2886(2) 0.0253(7) Uani 1 1 d . . . . .
O10 O 0.3526(2) 0.3907(2) 0.47486(17) 0.0127(5) Uani 1 1 d . . . . .
O11 O 0.2114(2) 0.2449(2) 0.61258(18) 0.0146(5) Uani 1 1 d . . . . .
O12 O 0.1429(2) 0.2044(2) 0.73867(19) 0.0216(6) Uani 1 1 d . . . . .
O13 O 0.4906(2) 0.58358(19) 0.62038(18) 0.0117(5) Uani 1 1 d . . . . .
O14 O 0.3945(2) 0.4671(2) 0.79240(18) 0.0147(5) Uani 1 1 d . . . . .
O15 O 0.3673(2) 0.3665(2) 0.91534(19) 0.0183(6) Uani 1 1 d . . . . .
O16 O 0.5935(2) 0.4329(2) 0.60880(17) 0.0111(5) Uani 1 1 d . . . . .
O17 O 0.4963(2) 0.2782(2) 0.76451(18) 0.0149(5) Uani 1 1 d . . . . .
O18 O 0.3839(3) 0.1611(2) 0.8416(2) 0.0216(6) Uani 1 1 d . . . . .
O19 O 0.6091(2) 0.63582(19) 0.37253(17) 0.0109(5) Uani 1 1 d . . . . .
O20 O 0.4159(2) 0.39060(19) 0.65438(17) 0.0109(5) Uani 1 1 d . . . . .
N1 N 0.3159(3) 0.6396(2) 0.2688(2) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.6363(3) 0.3891(2) 0.3188(2) 0.0123(6) Uani 1 1 d . . . . .
N3 N 0.8366(3) 0.8227(2) 0.5871(2) 0.0152(6) Uani 1 1 d . . . . .
N4 N 0.1543(3) 0.2568(2) 0.4353(2) 0.0135(6) Uani 1 1 d . . . . .
N5 N 0.4550(3) 0.6545(2) 0.7474(2) 0.0139(6) Uani 1 1 d . . . . .
N014 N 0.6765(3) 0.3304(2) 0.7217(2) 0.0128(6) Uani 1 1 d . . . . .
C1 C 0.3265(3) 0.5852(3) 0.4046(3) 0.0146(7) Uani 1 1 d . . . . .
H1A H 0.3489 0.6523 0.4380 0.017 Uiso 1 1 calc R U . . .
H1B H 0.2906 0.5344 0.4341 0.017 Uiso 1 1 calc R U . . .
C2 C 0.2457(3) 0.5735(3) 0.3100(3) 0.0146(7) Uani 1 1 d . . . . .
H2 H 0.2178 0.5027 0.2799 0.017 Uiso 1 1 calc R U . . .
C3 C 0.1468(3) 0.5947(3) 0.3046(3) 0.0177(8) Uani 1 1 d . . . . .
C4 C 0.1560(4) 0.6686(4) 0.3644(4) 0.0384(13) Uani 1 1 d . . . . .
H4 H 0.2273 0.7113 0.4076 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0627(5) 0.6821(5) 0.3628(4) 0.0429(14) Uani 1 1 d . . . . .
H5 H 0.0709 0.7327 0.4053 0.051 Uiso 1 1 calc R U . . .
C6 C -0.0400(4) 0.6224(5) 0.3002(4) 0.0390(13) Uani 1 1 d . . . . .
H6 H -0.1036 0.6316 0.2983 0.047 Uiso 1 1 calc R U . . .
C7 C -0.0503(4) 0.5501(5) 0.2406(4) 0.0450(15) Uani 1 1 d . . . . .
H7 H -0.1217 0.5087 0.1967 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0422(4) 0.5351(4) 0.2425(3) 0.0322(11) Uani 1 1 d . . . . .
H8 H 0.0328 0.4832 0.2005 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2783(3) 0.6851(3) 0.2065(3) 0.0151(7) Uani 1 1 d . . . . .
H9 H 0.2029 0.6759 0.1867 0.018 Uiso 1 1 calc R U . . .
C10 C 0.3427(3) 0.7490(3) 0.1647(3) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.2908(4) 0.7985(3) 0.1014(3) 0.0216(8) Uani 1 1 d . . . . .
H11 H 0.2154 0.7867 0.0862 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3487(4) 0.8640(4) 0.0614(3) 0.0259(9) Uani 1 1 d . . . . .
H12 H 0.3131 0.8960 0.0178 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4607(4) 0.8829(3) 0.0857(3) 0.0219(8) Uani 1 1 d . . . . .
H13 H 0.5011 0.9291 0.0593 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5125(4) 0.8359(3) 0.1469(3) 0.0180(8) Uani 1 1 d . . . . .
C15 C 0.4534(3) 0.7636(3) 0.1858(2) 0.0135(7) Uani 1 1 d . . . . .
C16 C 0.6939(5) 0.9452(4) 0.1675(5) 0.0464(16) Uani 1 1 d . . . . .
H16A H 0.6818 0.9432 0.1050 0.070 Uiso 1 1 calc R U . . .
H16B H 0.7713 0.9568 0.2039 0.070 Uiso 1 1 calc R U . . .
H16C H 0.6775 0.9995 0.1871 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5391(3) 0.3488(3) 0.4112(3) 0.0138(7) Uani 1 1 d . . . . .
H17A H 0.4638 0.3168 0.3626 0.017 Uiso 1 1 calc R U . . .
H17B H 0.5372 0.3218 0.4652 0.017 Uiso 1 1 calc R U . . .
C18 C 0.6211(3) 0.3248(3) 0.3855(3) 0.0129(7) Uani 1 1 d . . . . .
H18 H 0.6932 0.3460 0.4388 0.015 Uiso 1 1 calc R U . . .
C19 C 0.5799(3) 0.2146(3) 0.3506(3) 0.0147(7) Uani 1 1 d . . . . .
C20 C 0.6455(4) 0.1616(3) 0.3869(3) 0.0197(8) Uani 1 1 d . . . . .
H20 H 0.7176 0.1952 0.4330 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6052(4) 0.0597(3) 0.3555(3) 0.0252(9) Uani 1 1 d . . . . .
H21 H 0.6499 0.0236 0.3806 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5020(4) 0.0111(3) 0.2889(3) 0.0292(10) Uani 1 1 d . . . . .
H22 H 0.4745 -0.0590 0.2689 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4372(4) 0.0633(3) 0.2502(3) 0.0284(10) Uani 1 1 d . . . . .
H23 H 0.3662 0.0296 0.2026 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4761(4) 0.1649(3) 0.2811(3) 0.0236(9) Uani 1 1 d . . . . .
H24 H 0.4316 0.2008 0.2547 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6505(3) 0.3594(3) 0.2523(3) 0.0158(7) Uani 1 1 d . . . . .
H25 H 0.6549 0.2959 0.2488 0.019 Uiso 1 1 calc R U . . .
C26 C 0.6603(3) 0.4141(3) 0.1827(3) 0.0164(7) Uani 1 1 d . . . . .
C27 C 0.6614(4) 0.3641(4) 0.1085(3) 0.0239(9) Uani 1 1 d . . . . .
H27 H 0.6608 0.2986 0.1079 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6635(4) 0.4103(4) 0.0382(3) 0.0276(10) Uani 1 1 d . . . . .
H28 H 0.6647 0.3769 -0.0113 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6637(4) 0.5060(4) 0.0384(3) 0.0238(9) Uani 1 1 d . . . . .
H29 H 0.6628 0.5367 -0.0117 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6652(3) 0.5567(3) 0.1114(3) 0.0188(8) Uani 1 1 d . . . . .
C31 C 0.6646(3) 0.5119(3) 0.1864(2) 0.0154(7) Uani 1 1 d . . . . .
C32 C 0.6496(4) 0.6934(4) 0.0384(3) 0.0300(10) Uani 1 1 d . . . . .
H32A H 0.7087 0.6981 0.0197 0.045 Uiso 1 1 calc R U . . .
H32B H 0.6512 0.7604 0.0501 0.045 Uiso 1 1 calc R U . . .
H32C H 0.5776 0.6504 -0.0089 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7407(3) 0.6929(3) 0.6451(2) 0.0140(7) Uani 1 1 d . . . . .
H33A H 0.7958 0.6623 0.6602 0.017 Uiso 1 1 calc R U . . .
H33B H 0.7005 0.6743 0.6836 0.017 Uiso 1 1 calc R U . . .
C34 C 0.7994(3) 0.8065(3) 0.6606(3) 0.0173(8) Uani 1 1 d . . . . .
H34 H 0.7427 0.8354 0.6505 0.021 Uiso 1 1 calc R U . . .
C35 C 0.8887(5) 0.8524(5) 0.7527(4) 0.0502(7) Uani 1 1 d . . . . .
C36 C 0.8859(6) 0.9291(5) 0.8024(4) 0.0502(7) Uani 1 1 d . . . . .
H36 H 0.8287 0.9529 0.7775 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9666(5) 0.9712(5) 0.8884(4) 0.0502(7) Uani 1 1 d . . . . .
H37 H 0.9647 1.0237 0.9222 0.060 Uiso 1 1 calc R U . . .
C38 C 1.0474(6) 0.9374(5) 0.9239(4) 0.0502(7) Uani 1 1 d . . . . .
H38 H 1.1017 0.9668 0.9829 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0539(6) 0.8610(5) 0.8770(4) 0.0502(7) Uani 1 1 d . . . . .
H39 H 1.1110 0.8375 0.9032 0.060 Uiso 1 1 calc R U . . .
C40 C 0.9733(5) 0.8198(5) 0.7898(4) 0.0502(7) Uani 1 1 d . . . . .
H40 H 0.9769 0.7687 0.7556 0.060 Uiso 1 1 calc R U . . .
C41 C 0.9334(3) 0.8839(3) 0.5975(3) 0.0176(8) Uani 1 1 d . . . . .
H41 H 0.9834 0.9211 0.6556 0.021 Uiso 1 1 calc R U . . .
C42 C 0.9719(3) 0.9006(3) 0.5281(3) 0.0176(8) Uani 1 1 d . . . . .
C43 C 1.0848(3) 0.9620(3) 0.5522(3) 0.0205(8) Uani 1 1 d . . . . .
H43 H 1.1328 0.9897 0.6130 0.025 Uiso 1 1 calc R U . . .
C44 C 1.1255(3) 0.9818(3) 0.4890(3) 0.0225(9) Uani 1 1 d . . . . .
H44 H 1.2012 1.0238 0.5057 0.027 Uiso 1 1 calc R U . . .
C45 C 1.0554(3) 0.9400(3) 0.3996(3) 0.0229(9) Uani 1 1 d . . . . .
H45 H 1.0840 0.9533 0.3558 0.027 Uiso 1 1 calc R U . . .
C46 C 0.9451(3) 0.8795(3) 0.3744(3) 0.0180(8) Uani 1 1 d . . . . .
C47 C 0.8994(3) 0.8591(3) 0.4382(3) 0.0151(7) Uani 1 1 d . . . . .
C48 C 0.9165(4) 0.8413(5) 0.2232(3) 0.0421(15) Uani 1 1 d . . . . .
H48A H 0.8574 0.8031 0.1653 0.063 Uiso 1 1 calc R U . . .
H48B H 0.9739 0.8143 0.2411 0.063 Uiso 1 1 calc R U . . .
H48C H 0.9489 0.9117 0.2187 0.063 Uiso 1 1 calc R U . . .
C49 C 0.2975(3) 0.3352(3) 0.3863(2) 0.0141(7) Uani 1 1 d . . . . .
H49A H 0.3202 0.2787 0.3836 0.017 Uiso 1 1 calc R U . . .
H49B H 0.3187 0.3788 0.3458 0.017 Uiso 1 1 calc R U . . .
C50 C 0.1722(3) 0.2952(3) 0.3568(3) 0.0159(7) Uani 1 1 d . . . . .
H50 H 0.1494 0.3529 0.3474 0.019 Uiso 1 1 calc R U . . .
C51 C 0.1081(4) 0.2193(4) 0.2713(3) 0.0252(9) Uani 1 1 d . . . . .
C52 C 0.0203(5) 0.2289(5) 0.2029(3) 0.0457(15) Uani 1 1 d . . . . .
H52 H 0.0000 0.2828 0.2107 0.055 Uiso 1 1 calc R U . . .
C53 C -0.0378(7) 0.1616(7) 0.1240(4) 0.072(3) Uani 1 1 d . . . . .
H53 H -0.0979 0.1689 0.0776 0.086 Uiso 1 1 calc R U . . .
C54 C -0.0082(7) 0.0834(7) 0.1125(4) 0.076(3) Uani 1 1 d . . . . .
H54 H -0.0487 0.0363 0.0582 0.091 Uiso 1 1 calc R U . . .
C55 C 0.0790(7) 0.0729(5) 0.1786(5) 0.059(2) Uani 1 1 d . . . . .
H55 H 0.0996 0.0196 0.1695 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1378(5) 0.1403(4) 0.2593(4) 0.0350(12) Uani 1 1 d . . . . .
H56 H 0.1976 0.1324 0.3057 0.042 Uiso 1 1 calc R U . . .
C57 C 0.0572(3) 0.1967(3) 0.4258(3) 0.0141(7) Uani 1 1 d . . . . .
H57 H 0.0018 0.1702 0.3668 0.017 Uiso 1 1 calc R U . . .
C58 C 0.0255(3) 0.1661(3) 0.4970(3) 0.0146(7) Uani 1 1 d . . . . .
C59 C -0.0869(3) 0.1098(3) 0.4751(3) 0.0201(8) Uani 1 1 d . . . . .
H59 H -0.1382 0.0888 0.4144 0.024 Uiso 1 1 calc R U . . .
C60 C -0.1236(3) 0.0846(3) 0.5406(3) 0.0209(8) Uani 1 1 d . . . . .
H60 H -0.2000 0.0465 0.5252 0.025 Uiso 1 1 calc R U . . .
C61 C -0.0480(3) 0.1153(3) 0.6299(3) 0.0199(8) Uani 1 1 d . . . . .
H61 H -0.0735 0.0988 0.6752 0.024 Uiso 1 1 calc R U . . .
C62 C 0.0633(3) 0.1694(3) 0.6527(3) 0.0164(7) Uani 1 1 d . . . . .
C63 C 0.1039(3) 0.1960(3) 0.5867(3) 0.0130(7) Uani 1 1 d . . . . .
C64 C 0.1029(4) 0.1941(4) 0.8068(3) 0.0339(12) Uani 1 1 d . . . . .
H64A H 0.0470 0.2226 0.7938 0.051 Uiso 1 1 calc R U . . .
H64B H 0.1646 0.2296 0.8643 0.051 Uiso 1 1 calc R U . . .
H64C H 0.0696 0.1230 0.8090 0.051 Uiso 1 1 calc R U . . .
C65 C 0.4740(3) 0.6744(3) 0.6103(3) 0.0158(7) Uani 1 1 d . . . . .
H65A H 0.3957 0.6590 0.5706 0.019 Uiso 1 1 calc R U . . .
H65B H 0.5212 0.7161 0.5827 0.019 Uiso 1 1 calc R U . . .
C66 C 0.5029(3) 0.7319(3) 0.7003(3) 0.0160(7) Uani 1 1 d . . . . .
H66 H 0.5854 0.7618 0.7338 0.019 Uiso 1 1 calc R U . . .
C67 C 0.4624(4) 0.8154(3) 0.6914(3) 0.0211(8) Uani 1 1 d . . . . .
C68 C 0.5330(5) 0.9107(3) 0.7393(4) 0.0311(11) Uani 1 1 d . . . . .
H68 H 0.6076 0.9242 0.7780 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4945(6) 0.9871(4) 0.7305(5) 0.0472(17) Uani 1 1 d . . . . .
H69 H 0.5436 1.0525 0.7636 0.057 Uiso 1 1 calc R U . . .
C70 C 0.3875(6) 0.9698(4) 0.6753(4) 0.0443(16) Uani 1 1 d . . . . .
H70 H 0.3627 1.0228 0.6696 0.053 Uiso 1 1 calc R U . . .
C71 C 0.3154(6) 0.8737(5) 0.6277(4) 0.0399(13) Uani 1 1 d . . . . .
H71 H 0.2407 0.8605 0.5894 0.048 Uiso 1 1 calc R U . . .
C72 C 0.3533(5) 0.7971(4) 0.6366(3) 0.0302(10) Uani 1 1 d . . . . .
H72 H 0.3037 0.7313 0.6047 0.036 Uiso 1 1 calc R U . . .
C73 C 0.4211(3) 0.6758(3) 0.8041(3) 0.0154(7) Uani 1 1 d . . . . .
H73 H 0.4202 0.7405 0.8102 0.018 Uiso 1 1 calc R U . . .
C74 C 0.3845(3) 0.6104(3) 0.8590(3) 0.0162(7) Uani 1 1 d . . . . .
C75 C 0.3620(4) 0.6500(3) 0.9249(3) 0.0214(8) Uani 1 1 d . . . . .
H75 H 0.3607 0.7148 0.9260 0.026 Uiso 1 1 calc R U . . .
C76 C 0.3420(4) 0.5957(4) 0.9872(3) 0.0243(9) Uani 1 1 d . . . . .
H76 H 0.3260 0.6227 1.0309 0.029 Uiso 1 1 calc R U . . .
C77 C 0.3450(4) 0.5011(4) 0.9869(3) 0.0233(9) Uani 1 1 d . . . . .
H77 H 0.3341 0.4651 1.0319 0.028 Uiso 1 1 calc R U . . .
C78 C 0.3637(3) 0.4590(3) 0.9213(3) 0.0168(7) Uani 1 1 d . . . . .
C79 C 0.3812(3) 0.5121(3) 0.8542(2) 0.0139(7) Uani 1 1 d . . . . .
C80 C 0.3787(4) 0.3231(3) 0.9933(3) 0.0238(9) Uani 1 1 d . . . . .
H80A H 0.3108 0.3062 1.0027 0.036 Uiso 1 1 calc R U . . .
H80B H 0.4417 0.3711 1.0449 0.036 Uiso 1 1 calc R U . . .
H80C H 0.3915 0.2622 0.9858 0.036 Uiso 1 1 calc R U . . .
C81 C 0.7079(3) 0.4568(3) 0.6348(3) 0.0127(7) Uani 1 1 d . . . . .
H81A H 0.7520 0.5147 0.6848 0.015 Uiso 1 1 calc R U . . .
H81B H 0.7277 0.4758 0.5845 0.015 Uiso 1 1 calc R U . . .
C82 C 0.7353(3) 0.3676(3) 0.6632(3) 0.0133(7) Uani 1 1 d . . . . .
H82 H 0.7021 0.3146 0.6093 0.016 Uiso 1 1 calc R U . . .
C83 C 0.8583(3) 0.3962(3) 0.7054(3) 0.0191(8) Uani 1 1 d . . . . .
C84 C 0.9253(4) 0.4681(4) 0.7833(3) 0.0268(10) Uani 1 1 d . . . . .
H84 H 0.8923 0.4954 0.8123 0.032 Uiso 1 1 calc R U . . .
C85 C 1.0400(4) 0.5001(5) 0.8186(4) 0.0411(13) Uani 1 1 d . . . . .
H85 H 1.0855 0.5501 0.8708 0.049 Uiso 1 1 calc R U . . .
C86 C 1.0871(4) 0.4588(5) 0.7773(5) 0.0488(17) Uani 1 1 d . . . . .
H86 H 1.1653 0.4792 0.8022 0.059 Uiso 1 1 calc R U . . .
C87 C 1.0225(5) 0.3885(4) 0.7004(5) 0.0428(15) Uani 1 1 d . . . . .
H87 H 1.0563 0.3618 0.6718 0.051 Uiso 1 1 calc R U . . .
C88 C 0.9071(4) 0.3561(4) 0.6641(4) 0.0288(10) Uani 1 1 d . . . . .
H88 H 0.8624 0.3068 0.6113 0.035 Uiso 1 1 calc R U . . .
C89 C 0.7153(3) 0.2911(3) 0.7883(3) 0.0160(7) Uani 1 1 d . . . . .
H89 H 0.7873 0.2923 0.8034 0.019 Uiso 1 1 calc R U . . .
C90 C 0.6584(3) 0.2452(3) 0.8422(3) 0.0179(8) Uani 1 1 d . . . . .
C91 C 0.7115(4) 0.2017(4) 0.9110(4) 0.0337(12) Uani 1 1 d . . . . .
H91 H 0.7858 0.2102 0.9249 0.040 Uiso 1 1 calc R U . . .
C92 C 0.6562(5) 0.1471(5) 0.9580(4) 0.0432(15) Uani 1 1 d . . . . .
H92 H 0.6932 0.1201 1.0057 0.052 Uiso 1 1 calc R U . . .
C93 C 0.5457(4) 0.1314(4) 0.9351(4) 0.0329(11) Uani 1 1 d . . . . .
H93 H 0.5067 0.0909 0.9656 0.039 Uiso 1 1 calc R U . . .
C94 C 0.4928(4) 0.1738(3) 0.8692(3) 0.0201(8) Uani 1 1 d . . . . .
C95 C 0.5497(3) 0.2360(3) 0.8234(3) 0.0152(7) Uani 1 1 d . . . . .
C96 C 0.3121(5) 0.0746(4) 0.8595(4) 0.0346(12) Uani 1 1 d . . . . .
H96A H 0.2348 0.0642 0.8242 0.052 Uiso 1 1 calc R U . . .
H96B H 0.3279 0.0844 0.9228 0.052 Uiso 1 1 calc R U . . .
H96C H 0.3244 0.0159 0.8437 0.052 Uiso 1 1 calc R U . . .
Br2 Br 0.40359(3) 0.45477(3) 0.21698(3) 0.01983(8) Uani 1 1 d . . . . .
Br3 Br 0.83756(3) 0.60720(3) 0.47847(3) 0.01785(8) Uani 1 1 d . . . . .
Br4 Br 0.22073(3) 0.47334(3) 0.58322(3) 0.01895(8) Uani 1 1 d . . . . .
Br5 Br 0.65351(3) 0.53601(3) 0.81401(3) 0.01893(8) Uani 1 1 d . . . . .
Br6 Br 0.39962(3) 0.19194(3) 0.54810(3) 0.01649(8) Uani 1 1 d . . . . .
N1W N 0.8498(6) 0.2649(6) 0.2920(5) 0.0691(19) Uani 1 1 d . . . . .
C1W C 0.8899(6) 0.3310(6) 0.3488(5) 0.0506(17) Uani 1 1 d . . . . .
C2W C 0.9408(6) 0.4154(6) 0.4242(5) 0.0610(19) Uani 1 1 d . . . . .
H2WA H 1.0146 0.4592 0.4296 0.091 Uiso 1 1 calc R U . . .
H2WB H 0.9473 0.3894 0.4792 0.091 Uiso 1 1 calc R U . . .
H2WC H 0.8942 0.4537 0.4136 0.091 Uiso 1 1 calc R U . . .
N2W N 0.1857(6) 0.8817(6) 0.2414(5) 0.0721(19) Uani 1 1 d . . . . .
C3W C 0.2523(6) 0.9054(6) 0.3149(6) 0.0581(18) Uani 1 1 d . . . . .
C4W C 0.3385(6) 0.9384(6) 0.4058(5) 0.0567(18) Uani 1 1 d . . . . .
H4WA H 0.3959 0.9137 0.4108 0.085 Uiso 1 1 calc R U . . .
H4WB H 0.3058 0.9118 0.4472 0.085 Uiso 1 1 calc R U . . .
H4WC H 0.3716 1.0117 0.4203 0.085 Uiso 1 1 calc R U . . .
N4W N 0.7753(6) 0.1094(5) 0.7312(5) 0.0621(17) Uani 1 1 d . . . . .
C7W C 0.6997(8) 0.0874(7) 0.6642(6) 0.0640(10) Uani 1 1 d . . . . .
C8W C 0.6059(7) 0.0610(7) 0.5824(5) 0.0640(10) Uani 1 1 d . . . . .
H13A H 0.5797 0.1154 0.5747 0.077 Uiso 1 1 calc R U . . .
H13B H 0.5469 -0.0003 0.5821 0.077 Uiso 1 1 calc R U . . .
H13C H 0.6259 0.0498 0.5336 0.077 Uiso 1 1 calc R U . . .
N3W N 0.2300(6) 0.8007(5) 0.8063(4) 0.0637(16) Uani 1 1 d . . . . .
C5W C 0.1738(6) 0.7396(6) 0.7448(5) 0.0491(15) Uani 1 1 d . . . . .
C6W C 0.1033(6) 0.6615(6) 0.6650(5) 0.0536(17) Uani 1 1 d . . . . .
H6WA H 0.0876 0.6927 0.6123 0.080 Uiso 1 1 calc R U . . .
H6WB H 0.0336 0.6210 0.6686 0.080 Uiso 1 1 calc R U . . .
H6WC H 0.1416 0.6187 0.6607 0.080 Uiso 1 1 calc R U . . .
C9W C 0.0991(7) 0.4105(8) 0.0461(6) 0.075(2) Uani 1 1 d . . . . .
H9WA H 0.1607 0.4763 0.0643 0.090 Uiso 1 1 calc R U . . .
H9WB H 0.0968 0.3725 -0.0048 0.090 Uiso 1 1 calc R U . . .
H9WC H 0.1097 0.3741 0.0957 0.090 Uiso 1 1 calc R U . . .
C10W C -0.0056(7) 0.4233(6) 0.0210(6) 0.0640(10) Uani 1 1 d . . . . .
H10A H -0.0430 0.3921 0.0591 0.077 Uiso 1 1 calc R U . . .
H10B H -0.0557 0.3909 -0.0417 0.077 Uiso 1 1 calc R U . . .
O9W O 0.0213(5) 0.5356(6) 0.0330(4) 0.0796(18) Uani 1 1 d . . . . .
C11W C -0.0758(7) 0.5528(6) 0.0099(6) 0.0640(10) Uani 1 1 d . . . . .
H11A H -0.1157 0.5212 0.0462 0.077 Uiso 1 1 calc R U . . .
H11B H -0.1255 0.5244 -0.0536 0.077 Uiso 1 1 calc R U . . .
C12W C -0.0406(8) 0.6664(11) 0.0273(9) 0.120(5) Uani 1 1 d . . . . .
H12A H -0.0145 0.6953 -0.0170 0.180 Uiso 1 1 calc R U . . .
H12B H 0.0192 0.6952 0.0869 0.180 Uiso 1 1 calc R U . . .
H12C H -0.1041 0.6815 0.0231 0.180 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.8328(7) . ?
Br1 Mn3 2.8457(7) . ?
Mn1 O1 1.881(3) . ?
Mn1 O19 1.882(3) . ?
Mn1 O2 1.908(3) . ?
Mn1 N1 1.998(3) . ?
Mn1 Br2 2.8271(7) . ?
Mn1 Mn2 3.2389(8) . ?
Mn1 Na1 3.4052(16) . ?
Mn2 O19 1.885(3) . ?
Mn2 O4 1.891(3) . ?
Mn2 O5 1.912(3) . ?
Mn2 N2 1.980(3) . ?
Mn2 Br3 2.8005(7) . ?
Mn2 Br2 2.8023(7) . ?
Mn2 Mn3 3.2291(8) . ?
Mn2 Na1 3.3999(17) . ?
Mn3 O19 1.885(3) . ?
Mn3 O7 1.891(3) . ?
Mn3 O8 1.903(3) . ?
Mn3 N3 1.985(3) . ?
Mn3 Br3 2.7937(7) . ?
Mn3 Na1 3.4200(17) . ?
Mn4 O10 1.884(3) . ?
Mn4 O20 1.888(3) . ?
Mn4 O11 1.911(3) . ?
Mn4 N4 1.987(3) . ?
Mn4 Br4 2.8145(7) . ?
Mn4 Br6 2.8808(7) . ?
Mn4 Mn5 3.2365(8) . ?
Mn4 Na2 3.4350(16) . ?
Mn5 O20 1.887(3) . ?
Mn5 O13 1.888(3) . ?
Mn5 O14 1.904(3) . ?
Mn5 N5 1.985(3) . ?
Mn5 Br5 2.8003(7) . ?
Mn5 Br4 2.8059(7) . ?
Mn5 Mn6 3.2155(8) . ?
Mn5 Na2 3.4443(16) . ?
Mn6 O20 1.878(3) . ?
Mn6 O16 1.885(3) . ?
Mn6 O17 1.910(3) . ?
Mn6 N014 1.992(3) . ?
Mn6 Br6 2.7905(7) . ?
Mn6 Br5 2.8312(7) . ?
Mn6 Na2 3.4460(16) . ?
Mn7 O4 2.189(3) . ?
Mn7 O13 2.190(3) . ?
Mn7 O16 2.195(3) . ?
Mn7 O1 2.200(3) . ?
Mn7 O7 2.209(3) . ?
Mn7 O10 2.215(3) . ?
Na1 O2 2.320(3) . ?
Na1 O5 2.336(3) . ?
Na1 O8 2.355(3) . ?
Na1 O9 2.417(3) . ?
Na1 O6 2.473(4) . ?
Na1 O3 2.475(3) . ?
Na1 O19 2.641(3) . ?
Na2 O14 2.334(3) . ?
Na2 O17 2.346(3) . ?
Na2 O11 2.364(3) . ?
Na2 O12 2.453(3) . ?
Na2 O18 2.489(3) . ?
Na2 O15 2.510(3) . ?
Na2 O20 2.659(3) . ?
O1 C1 1.424(4) . ?
O2 C15 1.309(4) . ?
O3 C14 1.379(5) . ?
O3 C16 1.419(6) . ?
O4 C17 1.420(4) . ?
O5 C31 1.315(5) . ?
O6 C30 1.374(5) . ?
O6 C32 1.440(5) . ?
O7 C33 1.426(4) . ?
O8 C47 1.318(5) . ?
O9 C46 1.374(5) . ?
O9 C48 1.446(6) . ?
O10 C49 1.425(5) . ?
O11 C63 1.317(4) . ?
O12 C62 1.376(5) . ?
O12 C64 1.431(5) . ?
O13 C65 1.427(4) . ?
O14 C79 1.308(4) . ?
O15 C78 1.370(5) . ?
O15 C80 1.430(5) . ?
O16 C81 1.417(4) . ?
O17 C95 1.307(5) . ?
O18 C94 1.377(5) . ?
O18 C96 1.428(5) . ?
N1 C9 1.286(5) . ?
N1 C2 1.498(5) . ?
N2 C25 1.283(5) . ?
N2 C18 1.492(5) . ?
N3 C41 1.284(5) . ?
N3 C34 1.492(5) . ?
N4 C57 1.288(5) . ?
N4 C50 1.498(5) . ?
N5 C73 1.282(5) . ?
N5 C66 1.495(5) . ?
N014 C89 1.281(5) . ?
N014 C82 1.498(5) . ?
C1 C2 1.511(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(5) . ?
C2 H2 1.0000 . ?
C3 C8 1.376(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.398(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.444(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.407(5) . ?
C10 C11 1.413(5) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.509(5) . ?
C18 H18 1.0000 . ?
C19 C24 1.389(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.439(6) . ?
C25 H25 0.9500 . ?
C26 C31 1.402(6) . ?
C26 C27 1.418(5) . ?
C27 C28 1.362(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.418(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.502(7) . ?
C34 H34 1.0000 . ?
C35 C40 1.382(11) . ?
C35 C36 1.392(10) . ?
C36 C37 1.390(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.346(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.439(6) . ?
C41 H41 0.9500 . ?
C42 C47 1.410(6) . ?
C42 C43 1.415(5) . ?
C43 C44 1.365(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.419(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.527(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.508(6) . ?
C50 H50 1.0000 . ?
C51 C52 1.386(7) . ?
C51 C56 1.394(8) . ?
C52 C53 1.373(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.439(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(5) . ?
C58 C63 1.415(5) . ?
C59 C60 1.375(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.400(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.419(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.522(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.509(6) . ?
C66 H66 1.0000 . ?
C67 C68 1.381(7) . ?
C67 C72 1.387(7) . ?
C68 C69 1.393(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.368(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.432(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.410(5) . ?
C74 C79 1.415(6) . ?
C75 C76 1.367(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.394(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.416(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.521(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.501(5) . ?
C82 H82 1.0000 . ?
C83 C88 1.385(6) . ?
C83 C84 1.397(7) . ?
C84 C85 1.392(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.374(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.374(10) . ?
C86 H86 0.9500 . ?
C87 C88 1.399(7) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.443(6) . ?
C89 H89 0.9500 . ?
C90 C95 1.408(6) . ?
C90 C91 1.412(6) . ?
C91 C92 1.379(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.371(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.422(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1W C1W 1.134(10) . ?
C1W C2W 1.482(12) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
N2W C3W 1.168(10) . ?
C3W C4W 1.463(11) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
N4W C7W 1.148(11) . ?
C7W C8W 1.413(12) . ?
C8W H13A 0.9800 . ?
C8W H13B 0.9800 . ?
C8W H13C 0.9800 . ?
N3W C5W 1.138(9) . ?
C5W C6W 1.465(10) . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
C9W C10W 1.468(11) . ?
C9W H9WA 0.9800 . ?
C9W H9WB 0.9800 . ?
C9W H9WC 0.9800 . ?
C10W O9W 1.528(11) . ?
C10W H10A 0.9900 . ?
C10W H10B 0.9900 . ?
O9W C11W 1.402(9) . ?
C11W C12W 1.531(16) . ?
C11W H11A 0.9900 . ?
C11W H11B 0.9900 . ?
C12W H12A 0.9800 . ?
C12W H12B 0.9800 . ?
C12W H12C 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
Mn1 Br1 Mn3 70.155(18) . . ?
O1 Mn1 O19 93.97(11) . . ?
O1 Mn1 O2 174.41(12) . . ?
O19 Mn1 O2 91.02(11) . . ?
O1 Mn1 N1 84.89(12) . . ?
O19 Mn1 N1 177.67(13) . . ?
O2 Mn1 N1 90.21(13) . . ?
O1 Mn1 Br2 89.83(8) . . ?
O19 Mn1 Br2 84.70(8) . . ?
O2 Mn1 Br2 93.14(9) . . ?
N1 Mn1 Br2 93.26(10) . . ?
O1 Mn1 Br1 90.28(8) . . ?
O19 Mn1 Br1 84.48(8) . . ?
O2 Mn1 Br1 87.70(9) . . ?
N1 Mn1 Br1 97.54(10) . . ?
Br2 Mn1 Br1 169.16(2) . . ?
O1 Mn1 Mn2 87.99(8) . . ?
O19 Mn1 Mn2 30.75(8) . . ?
O2 Mn1 Mn2 97.59(9) . . ?
N1 Mn1 Mn2 147.04(10) . . ?
Br2 Mn1 Mn2 54.519(17) . . ?
Br1 Mn1 Mn2 114.65(2) . . ?
O1 Mn1 Na1 144.40(8) . . ?
O19 Mn1 Na1 50.43(8) . . ?
O2 Mn1 Na1 40.68(9) . . ?
N1 Mn1 Na1 130.67(10) . . ?
Br2 Mn1 Na1 86.72(3) . . ?
Br1 Mn1 Na1 86.89(3) . . ?
Mn2 Mn1 Na1 61.50(3) . . ?
O19 Mn2 O4 93.82(11) . . ?
O19 Mn2 O5 91.87(12) . . ?
O4 Mn2 O5 174.05(12) . . ?
O19 Mn2 N2 178.29(13) . . ?
O4 Mn2 N2 84.62(12) . . ?
O5 Mn2 N2 89.71(12) . . ?
O19 Mn2 Br3 85.02(8) . . ?
O4 Mn2 Br3 90.24(8) . . ?
O5 Mn2 Br3 91.98(8) . . ?
N2 Mn2 Br3 94.28(9) . . ?
O19 Mn2 Br2 85.36(8) . . ?
O4 Mn2 Br2 90.67(8) . . ?
O5 Mn2 Br2 88.07(8) . . ?
N2 Mn2 Br2 95.33(9) . . ?
Br3 Mn2 Br2 170.38(3) . . ?
O19 Mn2 Mn3 31.08(8) . . ?
O4 Mn2 Mn3 87.42(8) . . ?
O5 Mn2 Mn3 98.36(9) . . ?
N2 Mn2 Mn3 147.90(10) . . ?
Br3 Mn2 Mn3 54.646(17) . . ?
Br2 Mn2 Mn3 115.84(2) . . ?
O19 Mn2 Mn1 30.70(8) . . ?
O4 Mn2 Mn1 88.28(8) . . ?
O5 Mn2 Mn1 95.76(8) . . ?
N2 Mn2 Mn1 149.67(10) . . ?
Br3 Mn2 Mn1 115.23(2) . . ?
Br2 Mn2 Mn1 55.235(17) . . ?
Mn3 Mn2 Mn1 60.602(18) . . ?
O19 Mn2 Na1 50.58(8) . . ?
O4 Mn2 Na1 144.39(8) . . ?
O5 Mn2 Na1 41.35(9) . . ?
N2 Mn2 Na1 130.97(10) . . ?
Br3 Mn2 Na1 86.49(3) . . ?
Br2 Mn2 Na1 87.21(3) . . ?
Mn3 Mn2 Na1 62.05(3) . . ?
Mn1 Mn2 Na1 61.66(3) . . ?
O19 Mn3 O7 94.68(11) . . ?
O19 Mn3 O8 91.38(12) . . ?
O7 Mn3 O8 173.76(12) . . ?
O19 Mn3 N3 178.79(13) . . ?
O7 Mn3 N3 84.48(12) . . ?
O8 Mn3 N3 89.49(13) . . ?
O19 Mn3 Br3 85.22(8) . . ?
O7 Mn3 Br3 91.56(8) . . ?
O8 Mn3 Br3 87.46(9) . . ?
N3 Mn3 Br3 95.67(10) . . ?
O19 Mn3 Br1 84.06(8) . . ?
O7 Mn3 Br1 89.98(8) . . ?
O8 Mn3 Br1 92.13(9) . . ?
N3 Mn3 Br1 95.06(10) . . ?
Br3 Mn3 Br1 169.26(3) . . ?
O19 Mn3 Mn2 31.08(8) . . ?
O7 Mn3 Mn2 88.79(8) . . ?
O8 Mn3 Mn2 95.66(9) . . ?
N3 Mn3 Mn2 149.61(10) . . ?
Br3 Mn3 Mn2 54.842(17) . . ?
Br1 Mn3 Mn2 114.58(2) . . ?
O19 Mn3 Na1 50.06(8) . . ?
O7 Mn3 Na1 144.74(9) . . ?
O8 Mn3 Na1 41.35(9) . . ?
N3 Mn3 Na1 130.77(10) . . ?
Br3 Mn3 Na1 86.20(3) . . ?
Br1 Mn3 Na1 86.41(3) . . ?
Mn2 Mn3 Na1 61.43(3) . . ?
O10 Mn4 O20 93.96(11) . . ?
O10 Mn4 O11 174.36(12) . . ?
O20 Mn4 O11 91.55(11) . . ?
O10 Mn4 N4 84.42(12) . . ?
O20 Mn4 N4 177.58(13) . . ?
O11 Mn4 N4 90.11(12) . . ?
O10 Mn4 Br4 94.01(9) . . ?
O20 Mn4 Br4 84.79(8) . . ?
O11 Mn4 Br4 87.66(9) . . ?
N4 Mn4 Br4 93.53(10) . . ?
O10 Mn4 Br6 86.80(9) . . ?
O20 Mn4 Br6 82.65(8) . . ?
O11 Mn4 Br6 92.73(9) . . ?
N4 Mn4 Br6 99.02(10) . . ?
Br4 Mn4 Br6 167.44(2) . . ?
O10 Mn4 Mn5 88.71(8) . . ?
O20 Mn4 Mn5 30.98(8) . . ?
O11 Mn4 Mn5 96.64(9) . . ?
N4 Mn4 Mn5 146.98(10) . . ?
Br4 Mn4 Mn5 54.716(17) . . ?
Br6 Mn4 Mn5 112.83(2) . . ?
O10 Mn4 Na2 144.15(9) . . ?
O20 Mn4 Na2 50.25(8) . . ?
O11 Mn4 Na2 41.31(9) . . ?
N4 Mn4 Na2 131.42(10) . . ?
Br4 Mn4 Na2 85.76(3) . . ?
Br6 Mn4 Na2 86.27(3) . . ?
Mn5 Mn4 Na2 62.08(3) . . ?
O20 Mn5 O13 94.89(11) . . ?
O20 Mn5 O14 89.98(11) . . ?
O13 Mn5 O14 175.05(12) . . ?
O20 Mn5 N5 175.54(13) . . ?
O13 Mn5 N5 84.63(12) . . ?
O14 Mn5 N5 90.60(12) . . ?
O20 Mn5 Br5 86.19(8) . . ?
O13 Mn5 Br5 91.82(9) . . ?
O14 Mn5 Br5 87.55(9) . . ?
N5 Mn5 Br5 98.25(10) . . ?
O20 Mn5 Br4 85.04(8) . . ?
O13 Mn5 Br4 89.84(9) . . ?
O14 Mn5 Br4 91.53(9) . . ?
N5 Mn5 Br4 90.53(10) . . ?
Br5 Mn5 Br4 171.18(2) . . ?
O20 Mn5 Mn6 31.28(8) . . ?
O13 Mn5 Mn6 89.02(8) . . ?
O14 Mn5 Mn6 94.67(8) . . ?
N5 Mn5 Mn6 152.97(10) . . ?
Br5 Mn5 Mn6 55.634(17) . . ?
Br4 Mn5 Mn6 115.76(2) . . ?
O20 Mn5 Mn4 30.98(8) . . ?
O13 Mn5 Mn4 87.34(8) . . ?
O14 Mn5 Mn4 97.34(9) . . ?
N5 Mn5 Mn4 144.59(10) . . ?
Br5 Mn5 Mn4 116.45(2) . . ?
Br4 Mn5 Mn4 54.966(17) . . ?
Mn6 Mn5 Mn4 60.819(18) . . ?
O20 Mn5 Na2 50.02(8) . . ?
O13 Mn5 Na2 144.85(8) . . ?
O14 Mn5 Na2 40.05(9) . . ?
N5 Mn5 Na2 130.19(10) . . ?
Br5 Mn5 Na2 87.95(3) . . ?
Br4 Mn5 Na2 85.71(3) . . ?
Mn6 Mn5 Na2 62.21(3) . . ?
Mn4 Mn5 Na2 61.79(3) . . ?
O20 Mn6 O16 94.70(11) . . ?
O20 Mn6 O17 90.31(11) . . ?
O16 Mn6 O17 174.98(11) . . ?
O20 Mn6 N014 176.81(13) . . ?
O16 Mn6 N014 84.83(12) . . ?
O17 Mn6 N014 90.17(12) . . ?
O20 Mn6 Br6 85.38(8) . . ?
O16 Mn6 Br6 92.04(8) . . ?
O17 Mn6 Br6 88.17(9) . . ?
N014 Mn6 Br6 97.79(10) . . ?
O20 Mn6 Br5 85.46(8) . . ?
O16 Mn6 Br5 87.69(8) . . ?
O17 Mn6 Br5 92.91(9) . . ?
N014 Mn6 Br5 91.37(10) . . ?
Br6 Mn6 Br5 170.78(2) . . ?
O20 Mn6 Mn5 31.45(8) . . ?
O16 Mn6 Mn5 86.75(8) . . ?
O17 Mn6 Mn5 97.67(9) . . ?
N014 Mn6 Mn5 145.37(10) . . ?
Br6 Mn6 Mn5 116.05(2) . . ?
Br5 Mn6 Mn5 54.730(17) . . ?
O20 Mn6 Na2 49.94(8) . . ?
O16 Mn6 Na2 144.58(8) . . ?
O17 Mn6 Na2 40.44(9) . . ?
N014 Mn6 Na2 130.34(10) . . ?
Br6 Mn6 Na2 87.46(3) . . ?
Br5 Mn6 Na2 87.43(3) . . ?
Mn5 Mn6 Na2 62.15(3) . . ?
O4 Mn7 O13 169.97(11) . . ?
O4 Mn7 O16 83.74(10) . . ?
O13 Mn7 O16 89.17(10) . . ?
O4 Mn7 O1 90.45(10) . . ?
O13 Mn7 O1 97.57(10) . . ?
O16 Mn7 O1 169.76(10) . . ?
O4 Mn7 O7 89.77(10) . . ?
O13 Mn7 O7 84.11(10) . . ?
O16 Mn7 O7 97.48(10) . . ?
O1 Mn7 O7 90.90(10) . . ?
O4 Mn7 O10 97.22(10) . . ?
O13 Mn7 O10 89.81(10) . . ?
O16 Mn7 O10 89.77(10) . . ?
O1 Mn7 O10 82.59(10) . . ?
O7 Mn7 O10 170.45(10) . . ?
O2 Na1 O5 104.72(11) . . ?
O2 Na1 O8 104.23(12) . . ?
O5 Na1 O8 104.02(11) . . ?
O2 Na1 O9 149.15(14) . . ?
O5 Na1 O9 106.09(12) . . ?
O8 Na1 O9 66.50(11) . . ?
O2 Na1 O6 107.22(12) . . ?
O5 Na1 O6 65.70(11) . . ?
O8 Na1 O6 148.46(12) . . ?
O9 Na1 O6 87.11(12) . . ?
O2 Na1 O3 65.78(10) . . ?
O5 Na1 O3 147.28(13) . . ?
O8 Na1 O3 108.66(13) . . ?
O9 Na1 O3 88.64(12) . . ?
O6 Na1 O3 86.61(12) . . ?
O2 Na1 O19 65.70(9) . . ?
O5 Na1 O19 66.17(9) . . ?
O8 Na1 O19 65.44(10) . . ?
O9 Na1 O19 126.95(11) . . ?
O6 Na1 O19 126.96(11) . . ?
O3 Na1 O19 127.22(11) . . ?
O2 Na1 Mn2 85.73(8) . . ?
O5 Na1 Mn2 32.73(7) . . ?
O8 Na1 Mn2 83.39(8) . . ?
O9 Na1 Mn2 120.42(10) . . ?
O6 Na1 Mn2 96.56(9) . . ?
O3 Na1 Mn2 150.83(9) . . ?
O19 Na1 Mn2 33.47(6) . . ?
O2 Na1 Mn1 32.42(7) . . ?
O5 Na1 Mn1 84.00(8) . . ?
O8 Na1 Mn1 85.64(8) . . ?
O9 Na1 Mn1 151.81(10) . . ?
O6 Na1 Mn1 120.75(9) . . ?
O3 Na1 Mn1 96.71(9) . . ?
O19 Na1 Mn1 33.33(6) . . ?
Mn2 Na1 Mn1 56.84(3) . . ?
O2 Na1 Mn3 83.97(8) . . ?
O5 Na1 Mn3 85.43(8) . . ?
O8 Na1 Mn3 32.27(7) . . ?
O9 Na1 Mn3 96.78(9) . . ?
O6 Na1 Mn3 150.71(10) . . ?
O3 Na1 Mn3 122.40(10) . . ?
O19 Na1 Mn3 33.19(6) . . ?
Mn2 Na1 Mn3 56.52(3) . . ?
Mn1 Na1 Mn3 57.13(3) . . ?
O14 Na2 O17 101.64(11) . . ?
O14 Na2 O11 104.04(11) . . ?
O17 Na2 O11 103.90(11) . . ?
O14 Na2 O12 112.47(12) . . ?
O17 Na2 O12 145.75(13) . . ?
O11 Na2 O12 65.71(10) . . ?
O14 Na2 O18 138.37(13) . . ?
O17 Na2 O18 65.10(10) . . ?
O11 Na2 O18 117.30(12) . . ?
O12 Na2 O18 89.95(11) . . ?
O14 Na2 O15 64.86(10) . . ?
O17 Na2 O15 112.01(11) . . ?
O11 Na2 O15 143.78(12) . . ?
O12 Na2 O15 86.15(11) . . ?
O18 Na2 O15 83.21(11) . . ?
O14 Na2 O20 64.55(9) . . ?
O17 Na2 O20 64.56(9) . . ?
O11 Na2 O20 65.31(9) . . ?
O12 Na2 O20 127.88(11) . . ?
O18 Na2 O20 128.23(11) . . ?
O15 Na2 O20 126.90(11) . . ?
O14 Na2 Mn4 84.37(8) . . ?
O17 Na2 Mn4 83.31(8) . . ?
O11 Na2 Mn4 32.24(7) . . ?
O12 Na2 Mn4 96.70(8) . . ?
O18 Na2 Mn4 129.08(9) . . ?
O15 Na2 Mn4 147.43(9) . . ?
O20 Na2 Mn4 33.08(6) . . ?
O14 Na2 Mn5 31.66(7) . . ?
O17 Na2 Mn5 83.81(8) . . ?
O11 Na2 Mn5 83.31(8) . . ?
O12 Na2 Mn5 124.51(10) . . ?
O18 Na2 Mn5 145.46(9) . . ?
O15 Na2 Mn5 95.72(8) . . ?
O20 Na2 Mn5 32.95(6) . . ?
Mn4 Na2 Mn5 56.13(3) . . ?
O14 Na2 Mn6 81.56(8) . . ?
O17 Na2 Mn6 31.88(7) . . ?
O11 Na2 Mn6 85.17(8) . . ?
O12 Na2 Mn6 149.69(9) . . ?
O18 Na2 Mn6 96.53(8) . . ?
O15 Na2 Mn6 123.97(9) . . ?
O20 Na2 Mn6 32.72(6) . . ?
Mn4 Na2 Mn6 56.67(3) . . ?
Mn5 Na2 Mn6 55.64(3) . . ?
C1 O1 Mn1 111.1(2) . . ?
C1 O1 Mn7 119.4(2) . . ?
Mn1 O1 Mn7 127.55(13) . . ?
C15 O2 Mn1 128.9(3) . . ?
C15 O2 Na1 123.5(2) . . ?
Mn1 O2 Na1 106.90(12) . . ?
C14 O3 C16 116.4(4) . . ?
C14 O3 Na1 116.7(2) . . ?
C16 O3 Na1 126.4(3) . . ?
C17 O4 Mn2 111.9(2) . . ?
C17 O4 Mn7 118.2(2) . . ?
Mn2 O4 Mn7 127.58(13) . . ?
C31 O5 Mn2 127.3(3) . . ?
C31 O5 Na1 123.4(2) . . ?
Mn2 O5 Na1 105.92(12) . . ?
C30 O6 C32 116.1(4) . . ?
C30 O6 Na1 118.1(2) . . ?
C32 O6 Na1 125.7(3) . . ?
C33 O7 Mn3 112.4(2) . . ?
C33 O7 Mn7 120.2(2) . . ?
Mn3 O7 Mn7 126.32(13) . . ?
C47 O8 Mn3 126.1(3) . . ?
C47 O8 Na1 121.2(2) . . ?
Mn3 O8 Na1 106.38(13) . . ?
C46 O9 C48 116.2(3) . . ?
C46 O9 Na1 119.2(2) . . ?
C48 O9 Na1 124.0(3) . . ?
C49 O10 Mn4 111.1(2) . . ?
C49 O10 Mn7 118.7(2) . . ?
Mn4 O10 Mn7 128.20(13) . . ?
C63 O11 Mn4 128.4(2) . . ?
C63 O11 Na2 122.5(2) . . ?
Mn4 O11 Na2 106.44(12) . . ?
C62 O12 C64 116.0(3) . . ?
C62 O12 Na2 118.9(2) . . ?
C64 O12 Na2 124.7(3) . . ?
C65 O13 Mn5 111.8(2) . . ?
C65 O13 Mn7 117.3(2) . . ?
Mn5 O13 Mn7 127.65(13) . . ?
C79 O14 Mn5 129.5(3) . . ?
C79 O14 Na2 121.7(2) . . ?
Mn5 O14 Na2 108.28(12) . . ?
C78 O15 C80 115.6(3) . . ?
C78 O15 Na2 114.3(2) . . ?
C80 O15 Na2 129.9(3) . . ?
C81 O16 Mn6 111.9(2) . . ?
C81 O16 Mn7 118.0(2) . . ?
Mn6 O16 Mn7 127.90(13) . . ?
C95 O17 Mn6 129.9(3) . . ?
C95 O17 Na2 121.2(2) . . ?
Mn6 O17 Na2 107.69(13) . . ?
C94 O18 C96 117.0(4) . . ?
C94 O18 Na2 114.7(2) . . ?
C96 O18 Na2 128.3(3) . . ?
Mn1 O19 Mn2 118.56(14) . . ?
Mn1 O19 Mn3 120.03(14) . . ?
Mn2 O19 Mn3 117.83(13) . . ?
Mn1 O19 Na1 96.23(11) . . ?
Mn2 O19 Na1 95.95(11) . . ?
Mn3 O19 Na1 96.75(11) . . ?
Mn6 O20 Mn5 117.27(13) . . ?
Mn6 O20 Mn4 120.28(13) . . ?
Mn5 O20 Mn4 118.04(13) . . ?
Mn6 O20 Na2 97.34(11) . . ?
Mn5 O20 Na2 97.04(10) . . ?
Mn4 O20 Na2 96.67(11) . . ?
C9 N1 C2 122.7(3) . . ?
C9 N1 Mn1 127.5(3) . . ?
C2 N1 Mn1 109.8(2) . . ?
C25 N2 C18 121.6(3) . . ?
C25 N2 Mn2 127.2(3) . . ?
C18 N2 Mn2 111.1(2) . . ?
C41 N3 C34 123.8(3) . . ?
C41 N3 Mn3 126.0(3) . . ?
C34 N3 Mn3 109.9(2) . . ?
C57 N4 C50 120.2(3) . . ?
C57 N4 Mn4 127.3(3) . . ?
C50 N4 Mn4 112.0(2) . . ?
C73 N5 C66 121.2(3) . . ?
C73 N5 Mn5 126.7(3) . . ?
C66 N5 Mn5 111.9(2) . . ?
C89 N014 C82 122.3(3) . . ?
C89 N014 Mn6 126.9(3) . . ?
C82 N014 Mn6 110.7(2) . . ?
O1 C1 C2 109.7(3) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C1 103.9(3) . . ?
N1 C2 C3 115.9(3) . . ?
C1 C2 C3 112.7(3) . . ?
N1 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
C8 C3 C4 117.5(4) . . ?
C8 C3 C2 120.2(4) . . ?
C4 C3 C2 122.2(4) . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 120.7(5) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C10 124.6(4) . . ?
N1 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C15 C10 C11 120.3(4) . . ?
C15 C10 C9 122.3(3) . . ?
C11 C10 C9 117.4(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 O3 124.9(4) . . ?
C13 C14 C15 121.0(4) . . ?
O3 C14 C15 114.1(3) . . ?
O2 C15 C10 124.6(3) . . ?
O2 C15 C14 117.8(3) . . ?
C10 C15 C14 117.6(3) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 109.8(3) . . ?
O4 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O4 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C19 113.6(3) . . ?
N2 C18 C17 104.0(3) . . ?
C19 C18 C17 111.9(3) . . ?
N2 C18 H18 109.0 . . ?
C19 C18 H18 109.0 . . ?
C17 C18 H18 109.0 . . ?
C24 C19 C20 119.2(4) . . ?
C24 C19 C18 120.2(4) . . ?
C20 C19 C18 120.6(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N2 C25 C26 125.4(4) . . ?
N2 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C31 C26 C27 121.2(4) . . ?
C31 C26 C25 121.3(3) . . ?
C27 C26 C25 117.5(4) . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O6 C30 C29 124.7(4) . . ?
O6 C30 C31 114.4(4) . . ?
C29 C30 C31 120.9(4) . . ?
O5 C31 C26 124.5(4) . . ?
O5 C31 C30 118.3(4) . . ?
C26 C31 C30 117.2(4) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 C34 109.1(3) . . ?
O7 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O7 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N3 C34 C35 115.6(4) . . ?
N3 C34 C33 103.1(3) . . ?
C35 C34 C33 114.0(4) . . ?
N3 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C33 C34 H34 107.9 . . ?
C40 C35 C36 119.1(6) . . ?
C40 C35 C34 121.6(6) . . ?
C36 C35 C34 119.3(7) . . ?
C37 C36 C35 120.1(8) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 122.1(6) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C40 117.7(7) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C35 C40 C39 121.0(7) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N3 C41 C42 125.1(4) . . ?
N3 C41 H41 117.4 . . ?
C42 C41 H41 117.4 . . ?
C47 C42 C43 120.4(4) . . ?
C47 C42 C41 121.4(4) . . ?
C43 C42 C41 118.2(4) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
O9 C46 C45 124.7(4) . . ?
O9 C46 C47 114.3(3) . . ?
C45 C46 C47 121.1(4) . . ?
O8 C47 C42 124.1(4) . . ?
O8 C47 C46 118.5(4) . . ?
C42 C47 C46 117.4(4) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C50 109.8(3) . . ?
O10 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O10 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N4 C50 C51 114.6(3) . . ?
N4 C50 C49 104.6(3) . . ?
C51 C50 C49 113.1(3) . . ?
N4 C50 H50 108.1 . . ?
C51 C50 H50 108.1 . . ?
C49 C50 H50 108.1 . . ?
C52 C51 C56 119.2(5) . . ?
C52 C51 C50 120.2(5) . . ?
C56 C51 C50 120.6(4) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.6(7) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.3(8) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.3(6) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
N4 C57 C58 125.6(4) . . ?
N4 C57 H57 117.2 . . ?
C58 C57 H57 117.2 . . ?
C59 C58 C63 120.7(4) . . ?
C59 C58 C57 117.8(4) . . ?
C63 C58 C57 121.3(3) . . ?
C60 C59 C58 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
O12 C62 C61 124.3(4) . . ?
O12 C62 C63 114.5(3) . . ?
C61 C62 C63 121.2(4) . . ?
O11 C63 C58 124.5(3) . . ?
O11 C63 C62 118.2(3) . . ?
C58 C63 C62 117.3(3) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 C66 110.2(3) . . ?
O13 C65 H65A 109.6 . . ?
C66 C65 H65A 109.6 . . ?
O13 C65 H65B 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
N5 C66 C67 114.2(3) . . ?
N5 C66 C65 105.1(3) . . ?
C67 C66 C65 112.0(3) . . ?
N5 C66 H66 108.4 . . ?
C67 C66 H66 108.4 . . ?
C65 C66 H66 108.4 . . ?
C68 C67 C72 119.0(4) . . ?
C68 C67 C66 120.4(4) . . ?
C72 C67 C66 120.6(4) . . ?
C67 C68 C69 119.8(6) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 121.4(6) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C69 C70 C71 119.3(5) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 119.5(6) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 121.0(5) . . ?
C67 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
N5 C73 C74 125.5(4) . . ?
N5 C73 H73 117.2 . . ?
C74 C73 H73 117.2 . . ?
C75 C74 C79 120.2(4) . . ?
C75 C74 C73 117.8(4) . . ?
C79 C74 C73 121.7(3) . . ?
C76 C75 C74 120.4(4) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C77 120.3(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 120.6(4) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
O15 C78 C77 124.6(4) . . ?
O15 C78 C79 114.9(3) . . ?
C77 C78 C79 120.4(4) . . ?
O14 C79 C74 124.4(4) . . ?
O14 C79 C78 117.7(3) . . ?
C74 C79 C78 118.0(3) . . ?
O15 C80 H80A 109.5 . . ?
O15 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O15 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O16 C81 C82 110.3(3) . . ?
O16 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
O16 C81 H81B 109.6 . . ?
C82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
N014 C82 C83 115.4(3) . . ?
N014 C82 C81 104.3(3) . . ?
C83 C82 C81 111.2(3) . . ?
N014 C82 H82 108.5 . . ?
C83 C82 H82 108.5 . . ?
C81 C82 H82 108.5 . . ?
C88 C83 C84 119.4(4) . . ?
C88 C83 C82 120.0(4) . . ?
C84 C83 C82 120.5(4) . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C86 C85 C84 119.5(6) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 C87 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 120.2(5) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 C87 119.7(5) . . ?
C83 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
N014 C89 C90 125.2(4) . . ?
N014 C89 H89 117.4 . . ?
C90 C89 H89 117.4 . . ?
C95 C90 C91 120.0(4) . . ?
C95 C90 C89 122.0(4) . . ?
C91 C90 C89 117.8(4) . . ?
C92 C91 C90 120.4(5) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C91 C92 C93 119.8(5) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 120.8(4) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C93 C94 O18 124.6(4) . . ?
C93 C94 C95 120.7(4) . . ?
O18 C94 C95 114.6(4) . . ?
O17 C95 C90 124.4(4) . . ?
O17 C95 C94 117.6(4) . . ?
C90 C95 C94 118.0(4) . . ?
O18 C96 H96A 109.5 . . ?
O18 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O18 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Mn2 Br2 Mn1 70.247(18) . . ?
Mn3 Br3 Mn2 70.511(18) . . ?
Mn5 Br4 Mn4 70.318(18) . . ?
Mn5 Br5 Mn6 69.636(18) . . ?
Mn6 Br6 Mn4 70.300(18) . . ?
N1W C1W C2W 178.5(9) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N2W C3W C4W 177.7(9) . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
N4W C7W C8W 179.1(9) . . ?
C7W C8W H13A 109.5 . . ?
C7W C8W H13B 109.5 . . ?
H13A C8W H13B 109.5 . . ?
C7W C8W H13C 109.5 . . ?
H13A C8W H13C 109.5 . . ?
H13B C8W H13C 109.5 . . ?
N3W C5W C6W 178.8(8) . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
C10W C9W H9WA 109.5 . . ?
C10W C9W H9WB 109.5 . . ?
H9WA C9W H9WB 109.5 . . ?
C10W C9W H9WC 109.5 . . ?
H9WA C9W H9WC 109.5 . . ?
H9WB C9W H9WC 109.5 . . ?
C9W C10W O9W 107.8(7) . . ?
C9W C10W H10A 110.1 . . ?
O9W C10W H10A 110.1 . . ?
C9W C10W H10B 110.1 . . ?
O9W C10W H10B 110.1 . . ?
H10A C10W H10B 108.5 . . ?
C11W O9W C10W 110.6(6) . . ?
O9W C11W C12W 106.9(7) . . ?
O9W C11W H11A 110.3 . . ?
C12W C11W H11A 110.3 . . ?
O9W C11W H11B 110.3 . . ?
C12W C11W H11B 110.3 . . ?
H11A C11W H11B 108.6 . . ?
C11W C12W H12A 109.5 . . ?
C11W C12W H12B 109.5 . . ?
H12A C12W H12B 109.5 . . ?
C11W C12W H12C 109.5 . . ?
H12A C12W H12C 109.5 . . ?
H12B C12W H12C 109.5 . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.112



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mo_i06ub69_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 1536188'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
2(C49H47Br4Mn4N3NaO13),2(C48H45Br4Mn4N3NaO11),12(C2H3N),2(CH4O),3(H2O)
_chemical_formula_sum            'C220 H234 Br16 Mn16 N24 Na4 O53'
_chemical_formula_weight         6311.86

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.2507(7)
_cell_length_b                   16.3807(6)
_cell_length_c                   20.7092(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.8480(10)
_cell_angle_gamma                90
_cell_volume                     6182.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.25

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             3150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    3.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114404
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25275
_reflns_number_gt                20488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 We have eliminated all potential causes of this alert, but the minimum and maximum
 residual electron density still remains more negative and positive than normally expected,
 the names of the nearest atoms to this minimum and their distances from the minimum are :
 Highest peak    3.01  at  0.6024  0.0610  0.4638  [  1.08 A from BR4A ]
 Deepest hole   -2.21  at  0.5908  0.0963  0.4406  [  0.38 A from BR4A ]

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0398P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0049(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         25275
_refine_ls_number_parameters     1507
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.53070(5) 0.50049(7) 0.83354(6) 0.0185(2) Uani 1 1 d . U . . .
Mn2A Mn 0.35951(5) 0.49969(7) 0.80749(6) 0.0181(2) Uani 1 1 d . U . . .
Mn3A Mn 0.42672(5) 0.34715(6) 0.75014(6) 0.0180(2) Uani 1 1 d . U . . .
Mn4A Mn 0.39165(6) 0.52830(7) 0.65985(6) 0.0234(2) Uani 1 1 d . U . . .
Na1A Na 0.47824(13) 0.36466(17) 0.93237(14) 0.0195(6) Uani 1 1 d . . . . .
Br1A Br 0.46269(4) 0.61805(5) 0.88088(4) 0.03149(17) Uani 1 1 d . U . . .
Br2A Br 0.28087(4) 0.36404(5) 0.72442(4) 0.02452(16) Uani 1 1 d . . . . .
Br3A Br 0.58293(4) 0.35496(5) 0.79742(4) 0.02769(16) Uani 1 1 d . U . . .
Br4A Br 0.40681(6) 0.61509(9) 0.56849(7) 0.0707(4) Uani 1 1 d . U . . .
O1A O 0.5011(2) 0.5518(3) 0.7429(2) 0.0193(10) Uani 1 1 d . . . . .
O2A O 0.5686(2) 0.4532(3) 0.9270(2) 0.0197(10) Uani 1 1 d . . . . .
O3A O 0.6048(2) 0.3440(3) 1.0281(2) 0.0227(11) Uani 1 1 d . . . . .
O4A O 0.3371(2) 0.5593(3) 0.7217(3) 0.0251(11) Uani 1 1 d . . . . .
O5A O 0.3762(2) 0.4524(3) 0.8962(2) 0.0203(10) Uani 1 1 d . . . . .
O6A O 0.4453(2) 0.4008(3) 1.0285(3) 0.0242(11) Uani 1 1 d . . . . .
O7A O 0.4108(2) 0.4037(3) 0.6643(3) 0.0197(10) Uani 1 1 d . . . . .
O8A O 0.4412(2) 0.2806(3) 0.8303(3) 0.0184(10) Uani 1 1 d . . . . .
O9A O 0.4170(3) 0.2348(3) 0.9385(3) 0.0271(11) Uani 1 1 d . . . . .
O10A O 0.4405(2) 0.4448(3) 0.8046(2) 0.0175(10) Uani 1 1 d . . . . .
O11A O 0.2727(3) 0.5098(4) 0.5707(3) 0.0392(14) Uani 1 1 d . . . . .
N1A N 0.6252(3) 0.5576(3) 0.8568(3) 0.0195(13) Uani 1 1 d . . . . .
N2A N 0.2693(3) 0.5527(3) 0.8022(3) 0.0169(12) Uani 1 1 d . . . . .
N3A N 0.4199(3) 0.2486(3) 0.6914(3) 0.0183(12) Uani 1 1 d . . . . .
C1A C 0.5625(4) 0.5666(5) 0.7278(4) 0.0269(17) Uani 1 1 d . . . . .
H1A H 0.5484 0.6057 0.6875 0.032 Uiso 1 1 calc R U . . .
H1B H 0.5775 0.5149 0.7132 0.032 Uiso 1 1 calc R U . . .
C2A C 0.6261(4) 0.6008(5) 0.7932(4) 0.0232(16) Uani 1 1 d . . . . .
H2A H 0.6169 0.6602 0.7970 0.028 Uiso 1 1 calc R U . . .
C3A C 0.6971(4) 0.5923(5) 0.7879(4) 0.0227(16) Uani 1 1 d . . . . .
C4A C 0.7233(4) 0.6542(5) 0.7598(4) 0.0275(17) Uani 1 1 d . . . . .
H4A H 0.6985 0.7052 0.7482 0.033 Uiso 1 1 calc R U . . .
C5A C 0.7861(4) 0.6426(6) 0.7485(4) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.8041 0.6854 0.7295 0.047 Uiso 1 1 calc R U . . .
C6A C 0.8214(5) 0.5682(7) 0.7652(5) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.8643 0.5604 0.7581 0.057 Uiso 1 1 calc R U . . .
C7A C 0.7964(4) 0.5061(6) 0.7914(5) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.8217 0.4554 0.8025 0.048 Uiso 1 1 calc R U . . .
C8A C 0.7336(4) 0.5160(5) 0.8023(4) 0.0331(19) Uani 1 1 d . . . . .
H8A H 0.7153 0.4717 0.8193 0.040 Uiso 1 1 calc R U . . .
C9A C 0.6797(3) 0.5641(4) 0.9187(4) 0.0203(15) Uani 1 1 d . . . . .
H9A H 0.7171 0.6022 0.9240 0.024 Uiso 1 1 calc R U . . .
C10A C 0.6885(4) 0.5169(5) 0.9820(4) 0.0233(16) Uani 1 1 d . . . . .
C11A C 0.7557(4) 0.5267(5) 1.0449(4) 0.0235(16) Uani 1 1 d . . . . .
H11A H 0.7892 0.5687 1.0477 0.028 Uiso 1 1 calc R U . . .
C12A C 0.7710(4) 0.4750(5) 1.1009(4) 0.0289(18) Uani 1 1 d . . . . .
H12A H 0.8160 0.4803 1.1428 0.035 Uiso 1 1 calc R U . . .
C13A C 0.7218(4) 0.4145(5) 1.0979(4) 0.0239(16) Uani 1 1 d . . . . .
H13A H 0.7338 0.3790 1.1378 0.029 Uiso 1 1 calc R U . . .
C14A C 0.6559(4) 0.4050(5) 1.0379(4) 0.0233(16) Uani 1 1 d . . . . .
C15A C 0.6356(4) 0.4581(4) 0.9796(4) 0.0190(14) Uani 1 1 d . . . . .
C16A C 0.6319(4) 0.2762(5) 1.0734(4) 0.0310(18) Uani 1 1 d . . . . .
H16A H 0.6700 0.2494 1.0639 0.047 Uiso 1 1 calc R U . . .
H16B H 0.5918 0.2377 1.0644 0.047 Uiso 1 1 calc R U . . .
H16C H 0.6527 0.2942 1.1235 0.047 Uiso 1 1 calc R U . . .
C17A C 0.2850(4) 0.6217(5) 0.7089(4) 0.0301(18) Uani 1 1 d . . . . .
H17A H 0.2627 0.6374 0.6575 0.036 Uiso 1 1 calc R U . . .
H17B H 0.3089 0.6705 0.7379 0.036 Uiso 1 1 calc R U . . .
C18A C 0.2260(4) 0.5897(5) 0.7295(4) 0.0224(16) Uani 1 1 d . . . . .
H18A H 0.2012 0.5435 0.6962 0.027 Uiso 1 1 calc R U . . .
C19A C 0.1675(4) 0.6478(5) 0.7237(4) 0.0271(17) Uani 1 1 d . . . . .
C20A C 0.1826(4) 0.7297(5) 0.7451(5) 0.040(2) Uani 1 1 d . . . . .
H20A H 0.2310 0.7501 0.7605 0.048 Uiso 1 1 calc R U . . .
C21A C 0.1268(5) 0.7818(6) 0.7438(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.1374 0.8374 0.7571 0.049 Uiso 1 1 calc R U . . .
C22A C 0.0585(4) 0.7525(6) 0.7237(4) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.0213 0.7875 0.7243 0.044 Uiso 1 1 calc R U . . .
C23A C 0.0422(4) 0.6741(5) 0.7028(4) 0.0289(18) Uani 1 1 d . . . . .
H23A H -0.0066 0.6549 0.6876 0.035 Uiso 1 1 calc R U . . .
C24A C 0.0963(4) 0.6210(5) 0.7034(4) 0.0250(16) Uani 1 1 d . . . . .
H24A H 0.0842 0.5657 0.6897 0.030 Uiso 1 1 calc R U . . .
C25A C 0.2461(4) 0.5569(4) 0.8507(4) 0.0228(16) Uani 1 1 d . . . . .
H25A H 0.2028 0.5874 0.8408 0.027 Uiso 1 1 calc R U . . .
C26A C 0.2824(3) 0.5178(4) 0.9192(4) 0.0198(15) Uani 1 1 d . . . . .
C27A C 0.2524(4) 0.5302(5) 0.9693(4) 0.0272(17) Uani 1 1 d . . . . .
H27A H 0.2094 0.5625 0.9557 0.033 Uiso 1 1 calc R U . . .
C28A C 0.2833(4) 0.4973(5) 1.0347(4) 0.0308(18) Uani 1 1 d . . . . .
H28A H 0.2606 0.5041 1.0659 0.037 Uiso 1 1 calc R U . . .
C29A C 0.3493(4) 0.4527(5) 1.0584(4) 0.0323(18) Uani 1 1 d . . . . .
H29A H 0.3717 0.4306 1.1055 0.039 Uiso 1 1 calc R U . . .
C30A C 0.3809(4) 0.4417(5) 1.0111(4) 0.0236(16) Uani 1 1 d . . . . .
C31A C 0.3470(4) 0.4712(4) 0.9401(4) 0.0212(15) Uani 1 1 d . . . . .
C32A C 0.4845(4) 0.3733(5) 1.1018(4) 0.0316(19) Uani 1 1 d . . . . .
H32A H 0.4527 0.3376 1.1139 0.047 Uiso 1 1 calc R U . . .
H32B H 0.4991 0.4206 1.1341 0.047 Uiso 1 1 calc R U . . .
H32C H 0.5284 0.3430 1.1072 0.047 Uiso 1 1 calc R U . . .
C33A C 0.3872(4) 0.3520(4) 0.6023(4) 0.0194(14) Uani 1 1 d . . . . .
H33A H 0.3972 0.3782 0.5643 0.023 Uiso 1 1 calc R U . . .
H33B H 0.3340 0.3408 0.5829 0.023 Uiso 1 1 calc R U . . .
C34A C 0.4309(4) 0.2737(4) 0.6276(4) 0.0207(15) Uani 1 1 d . . . . .
H34A H 0.4839 0.2882 0.6450 0.025 Uiso 1 1 calc R U . . .
C35A C 0.4128(4) 0.2097(5) 0.5681(4) 0.0289(17) Uani 1 1 d . . . . .
C36A C 0.3419(5) 0.1914(7) 0.5206(6) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.3022 0.2152 0.5267 0.067 Uiso 1 1 calc R U . . .
C37A C 0.3277(6) 0.1382(8) 0.4639(6) 0.074(4) Uani 1 1 d . . . . .
H37A H 0.2786 0.1288 0.4295 0.088 Uiso 1 1 calc R U . . .
C38A C 0.3841(6) 0.0995(6) 0.4572(5) 0.053(3) Uani 1 1 d . . . . .
H38A H 0.3747 0.0637 0.4181 0.064 Uiso 1 1 calc R U . . .
C39A C 0.4545(5) 0.1131(6) 0.5076(5) 0.043(2) Uani 1 1 d . . . . .
H39A H 0.4938 0.0845 0.5045 0.052 Uiso 1 1 calc R U . . .
C40A C 0.4696(4) 0.1681(5) 0.5633(5) 0.0324(19) Uani 1 1 d . . . . .
H40A H 0.5187 0.1770 0.5979 0.039 Uiso 1 1 calc R U . . .
C41A C 0.4089(4) 0.1760(5) 0.7054(4) 0.0219(16) Uani 1 1 d . . . . .
H41A H 0.4033 0.1351 0.6708 0.026 Uiso 1 1 calc R U . . .
C42A C 0.4041(4) 0.1506(4) 0.7710(4) 0.0237(16) Uani 1 1 d . . . . .
C43A C 0.3858(4) 0.0677(5) 0.7756(4) 0.0272(17) Uani 1 1 d . . . . .
H43A H 0.3763 0.0311 0.7370 0.033 Uiso 1 1 calc R U . . .
C44A C 0.3823(4) 0.0418(5) 0.8369(5) 0.037(2) Uani 1 1 d . . . . .
H44A H 0.3721 -0.0140 0.8415 0.044 Uiso 1 1 calc R U . . .
C45A C 0.3934(4) 0.0963(5) 0.8934(4) 0.0294(18) Uani 1 1 d . . . . .
H45A H 0.3899 0.0779 0.9353 0.035 Uiso 1 1 calc R U . . .
C46A C 0.4090(4) 0.1753(5) 0.8869(4) 0.0252(17) Uani 1 1 d . . . . .
C47A C 0.4184(3) 0.2049(4) 0.8273(4) 0.0185(15) Uani 1 1 d . . . . .
C48A C 0.3768(4) 0.2185(5) 0.9798(4) 0.0253(17) Uani 1 1 d . . . . .
H48A H 0.3265 0.2025 0.9475 0.038 Uiso 1 1 calc R U . . .
H48B H 0.3759 0.2677 1.0062 0.038 Uiso 1 1 calc R U . . .
H48C H 0.4008 0.1741 1.0138 0.038 Uiso 1 1 calc R U . . .
Mn1B Mn 0.14686(5) 0.69922(6) 0.28818(6) 0.0177(2) Uani 1 1 d . . . . .
Mn2B Mn 0.03743(5) 0.59392(7) 0.14968(6) 0.0195(2) Uani 1 1 d . U . . .
Mn3B Mn 0.07651(5) 0.52892(7) 0.31237(6) 0.0179(2) Uani 1 1 d . . . . .
Mn4B Mn 0.21578(6) 0.51418(7) 0.25337(6) 0.0251(3) Uani 1 1 d . . . . .
Na1B Na -0.03695(14) 0.69330(17) 0.24694(14) 0.0200(6) Uani 1 1 d . . . . .
Br1B Br 0.17175(4) 0.63051(5) 0.42173(4) 0.02431(16) Uani 1 1 d . . . . .
Br2B Br 0.10599(4) 0.74046(5) 0.14238(4) 0.02660(16) Uani 1 1 d . U . . .
Br3B Br -0.02361(4) 0.45309(4) 0.18474(4) 0.02137(15) Uani 1 1 d . . . . .
Br4B Br 0.37319(6) 0.34406(8) 0.21873(8) 0.0750(4) Uani 1 1 d . . . . .
O1B O 0.2265(2) 0.6401(3) 0.2869(2) 0.0188(10) Uani 1 1 d . . . . .
O2B O 0.0738(2) 0.7673(3) 0.2946(2) 0.0196(11) Uani 1 1 d . . . . .
O3B O -0.0334(3) 0.7986(3) 0.3295(3) 0.0269(12) Uani 1 1 d . . . . .
O4B O 0.1182(2) 0.5308(3) 0.1549(3) 0.0227(11) Uani 1 1 d . . . . .
O5B O -0.0474(2) 0.6563(3) 0.1354(2) 0.0211(11) Uani 1 1 d . . . . .
O6B O -0.1250(2) 0.7770(3) 0.1475(3) 0.0207(11) Uani 1 1 d . . . . .
O7B O 0.1570(2) 0.4722(3) 0.3118(3) 0.0207(11) Uani 1 1 d . . . . .
O8B O -0.0073(2) 0.5754(3) 0.3171(2) 0.0197(11) Uani 1 1 d . . . . .
O9B O -0.1395(2) 0.6343(3) 0.2611(3) 0.0234(11) Uani 1 1 d . . . . .
O10B O 0.0787(2) 0.6118(3) 0.2496(2) 0.0171(10) Uani 1 1 d . . . . .
O11B O 0.3188(3) 0.4844(4) 0.3471(4) 0.0576(19) Uani 1 1 d . U . . .
O12B O 0.2197(3) 0.3841(4) 0.2220(4) 0.0541(18) Uani 1 1 d . . . . .
O13B O 0.2866(3) 0.5429(4) 0.2009(3) 0.0504(17) Uani 1 1 d . . . . .
N1B N 0.2201(3) 0.7864(4) 0.3314(3) 0.0230(13) Uani 1 1 d . . . . .
N2B N -0.0046(3) 0.5671(4) 0.0450(3) 0.0208(13) Uani 1 1 d . . . . .
N3B N 0.0787(3) 0.4401(4) 0.3795(3) 0.0192(13) Uani 1 1 d . . . . .
C1B C 0.2960(3) 0.6746(4) 0.3325(4) 0.0215(16) Uani 1 1 d . . . . .
H1C H 0.3338 0.6546 0.3181 0.026 Uiso 1 1 calc R U . . .
H1D H 0.3104 0.6579 0.3828 0.026 Uiso 1 1 calc R U . . .
C2B C 0.2910(3) 0.7671(4) 0.3266(4) 0.0193(15) Uani 1 1 d . . . . .
H2B H 0.2858 0.7836 0.2781 0.023 Uiso 1 1 calc R U . . .
C3B C 0.3575(4) 0.8085(5) 0.3829(4) 0.0235(16) Uani 1 1 d . . . . .
C4B C 0.3919(4) 0.8719(5) 0.3637(5) 0.037(2) Uani 1 1 d . . . . .
H4B H 0.3739 0.8880 0.3149 0.044 Uiso 1 1 calc R U . . .
C5B C 0.4522(4) 0.9112(5) 0.4160(5) 0.037(2) Uani 1 1 d . . . . .
H5B H 0.4747 0.9548 0.4028 0.045 Uiso 1 1 calc R U . . .
C6B C 0.4784(5) 0.8891(6) 0.4833(5) 0.042(2) Uani 1 1 d . . . . .
H6B H 0.5207 0.9159 0.5177 0.050 Uiso 1 1 calc R U . . .
C7B C 0.4449(5) 0.8251(6) 0.5065(5) 0.043(2) Uani 1 1 d . . . . .
H7B H 0.4646 0.8100 0.5556 0.051 Uiso 1 1 calc R U . . .
C8B C 0.3831(4) 0.7857(5) 0.4556(5) 0.036(2) Uani 1 1 d . . . . .
H8B H 0.3588 0.7445 0.4694 0.043 Uiso 1 1 calc R U . . .
C9B C 0.2134(4) 0.8539(5) 0.3613(4) 0.0240(16) Uani 1 1 d . . . . .
H9B H 0.2528 0.8919 0.3769 0.029 Uiso 1 1 calc R U . . .
C10B C 0.1501(4) 0.8741(4) 0.3718(4) 0.0224(16) Uani 1 1 d . . . . .
C11B C 0.1555(4) 0.9387(5) 0.4186(4) 0.0312(18) Uani 1 1 d . . . . .
H11B H 0.1996 0.9695 0.4390 0.037 Uiso 1 1 calc R U . . .
C12B C 0.0991(4) 0.9588(5) 0.4358(5) 0.0345(19) Uani 1 1 d . . . . .
H12B H 0.1037 1.0025 0.4676 0.041 Uiso 1 1 calc R U . . .
C13B C 0.0339(4) 0.9118(5) 0.4044(4) 0.0313(18) Uani 1 1 d . . . . .
H13B H -0.0062 0.9245 0.4148 0.038 Uiso 1 1 calc R U . . .
C14B C 0.0282(4) 0.8495(5) 0.3601(4) 0.0214(15) Uani 1 1 d . . . . .
C15B C 0.0846(4) 0.8275(4) 0.3398(4) 0.0197(15) Uani 1 1 d . . . . .
C16B C -0.0857(5) 0.8080(7) 0.3573(5) 0.049(3) Uani 1 1 d . . . . .
H16D H -0.1294 0.7755 0.3287 0.073 Uiso 1 1 calc R U . . .
H16E H -0.0994 0.8657 0.3552 0.073 Uiso 1 1 calc R U . . .
H16F H -0.0645 0.7894 0.4073 0.073 Uiso 1 1 calc R U . . .
C17B C 0.1185(4) 0.5185(5) 0.0875(4) 0.0232(16) Uani 1 1 d . . . . .
H17C H 0.1495 0.4708 0.0897 0.028 Uiso 1 1 calc R U . . .
H17D H 0.1387 0.5671 0.0741 0.028 Uiso 1 1 calc R U . . .
C18B C 0.0392(4) 0.5035(5) 0.0318(4) 0.0261(17) Uani 1 1 d . . . . .
H18B H 0.0232 0.4493 0.0422 0.031 Uiso 1 1 calc R U . . .
C19B C 0.0313(4) 0.5018(5) -0.0457(4) 0.0228(15) Uani 1 1 d . . . . .
C20B C 0.0035(4) 0.4326(5) -0.0866(4) 0.0314(19) Uani 1 1 d . . . . .
H20B H -0.0107 0.3874 -0.0668 0.038 Uiso 1 1 calc R U . . .
C21B C -0.0039(4) 0.4282(5) -0.1560(4) 0.0284(18) Uani 1 1 d . . . . .
H21B H -0.0235 0.3805 -0.1838 0.034 Uiso 1 1 calc R U . . .
C22B C 0.0176(4) 0.4944(5) -0.1851(4) 0.0268(17) Uani 1 1 d . . . . .
H22B H 0.0133 0.4920 -0.2326 0.032 Uiso 1 1 calc R U . . .
C23B C 0.0458(4) 0.5648(5) -0.1424(4) 0.0304(18) Uani 1 1 d . . . . .
H23B H 0.0607 0.6103 -0.1613 0.037 Uiso 1 1 calc R U . . .
C24B C 0.0517(4) 0.5677(5) -0.0747(4) 0.0273(17) Uani 1 1 d . . . . .
H24B H 0.0701 0.6156 -0.0468 0.033 Uiso 1 1 calc R U . . .
C25B C -0.0624(4) 0.6014(5) -0.0043(4) 0.0253(17) Uani 1 1 d . . . . .
H25B H -0.0771 0.5835 -0.0522 0.030 Uiso 1 1 calc R U . . .
C26B C -0.1064(4) 0.6641(4) 0.0067(4) 0.0217(16) Uani 1 1 d . . . . .
C27B C -0.1608(4) 0.7009(5) -0.0551(4) 0.0270(17) Uani 1 1 d . . . . .
H27B H -0.1668 0.6833 -0.1011 0.032 Uiso 1 1 calc R U . . .
C28B C -0.2044(4) 0.7605(5) -0.0505(4) 0.033(2) Uani 1 1 d . . . . .
H28B H -0.2421 0.7830 -0.0928 0.040 Uiso 1 1 calc R U . . .
C29B C -0.1934(4) 0.7897(5) 0.0189(4) 0.0250(17) Uani 1 1 d . . . . .
H29B H -0.2227 0.8329 0.0229 0.030 Uiso 1 1 calc R U . . .
C30B C -0.1398(3) 0.7542(4) 0.0802(4) 0.0186(15) Uani 1 1 d . . . . .
C31B C -0.0954(3) 0.6896(4) 0.0751(4) 0.0171(14) Uani 1 1 d . . . . .
C32B C -0.1625(4) 0.8490(5) 0.1558(5) 0.0354(19) Uani 1 1 d . . . . .
H32D H -0.1613 0.8921 0.1236 0.053 Uiso 1 1 calc R U . . .
H32E H -0.1380 0.8682 0.2056 0.053 Uiso 1 1 calc R U . . .
H32F H -0.2137 0.8352 0.1439 0.053 Uiso 1 1 calc R U . . .
C33B C 0.1692(4) 0.3925(5) 0.3424(4) 0.0333(19) Uani 1 1 d . . . . .
H33C H 0.2208 0.3758 0.3576 0.040 Uiso 1 1 calc R U . . .
H33D H 0.1367 0.3524 0.3072 0.040 Uiso 1 1 calc R U . . .
C34B C 0.1515(4) 0.3976(5) 0.4090(4) 0.0273(17) Uani 1 1 d . . . . .
H34B H 0.1886 0.4344 0.4454 0.033 Uiso 1 1 calc R U . . .
C35B C 0.1545(4) 0.3147(5) 0.4447(4) 0.0229(16) Uani 1 1 d . . . . .
C36B C 0.1366(5) 0.2425(6) 0.4067(5) 0.041(2) Uani 1 1 d . . . . .
H36B H 0.1188 0.2429 0.3560 0.050 Uiso 1 1 calc R U . . .
C37B C 0.1445(5) 0.1704(6) 0.4425(5) 0.053(3) Uani 1 1 d . . . . .
H37B H 0.1330 0.1209 0.4159 0.063 Uiso 1 1 calc R U . . .
C38B C 0.1687(5) 0.1671(6) 0.5156(5) 0.049(2) Uani 1 1 d . . . . .
H38B H 0.1743 0.1162 0.5395 0.059 Uiso 1 1 calc R U . . .
C39B C 0.1846(4) 0.2400(5) 0.5538(5) 0.0344(19) Uani 1 1 d . . . . .
H39B H 0.1998 0.2396 0.6041 0.041 Uiso 1 1 calc R U . . .
C40B C 0.1782(4) 0.3144(5) 0.5175(4) 0.0310(18) Uani 1 1 d . . . . .
H40B H 0.1903 0.3643 0.5435 0.037 Uiso 1 1 calc R U . . .
C41B C 0.0279(4) 0.4214(5) 0.3985(4) 0.0274(17) Uani 1 1 d . . . . .
H41B H 0.0365 0.3778 0.4314 0.033 Uiso 1 1 calc R U . . .
C42B C -0.0414(4) 0.4635(5) 0.3721(4) 0.0244(16) Uani 1 1 d . . . . .
C43B C -0.0953(4) 0.4293(6) 0.3884(4) 0.034(2) Uani 1 1 d . . . . .
H43B H -0.0836 0.3826 0.4186 0.041 Uiso 1 1 calc R U . . .
C44B C -0.1660(5) 0.4619(6) 0.3616(5) 0.043(2) Uani 1 1 d . . . . .
H44B H -0.2025 0.4377 0.3726 0.051 Uiso 1 1 calc R U . . .
C45B C -0.1817(4) 0.5315(5) 0.3179(4) 0.0322(19) Uani 1 1 d . . . . .
H45B H -0.2298 0.5537 0.2981 0.039 Uiso 1 1 calc R U . . .
C46B C -0.1281(4) 0.5687(5) 0.3030(4) 0.0251(17) Uani 1 1 d . . . . .
C47B C -0.0559(4) 0.5355(5) 0.3305(4) 0.0225(16) Uani 1 1 d . . . . .
C48B C -0.2146(4) 0.6604(5) 0.2191(4) 0.0278(17) Uani 1 1 d . . . . .
H48D H -0.2161 0.7011 0.1838 0.042 Uiso 1 1 calc R U . . .
H48E H -0.2337 0.6844 0.2509 0.042 Uiso 1 1 calc R U . . .
H48F H -0.2447 0.6133 0.1942 0.042 Uiso 1 1 calc R U . . .
C49B C 0.3342(8) 0.4897(9) 0.4151(8) 0.093(4) Uani 1 1 d . U . . .
H49A H 0.2981 0.5087 0.4293 0.112 Uiso 1 1 calc R U . . .
H49B H 0.3815 0.4746 0.4505 0.112 Uiso 1 1 calc R U . . .
N1W N 0.4321(5) 0.5991(7) 0.2075(6) 0.071(3) Uani 1 1 d . . . . .
C1W C 0.4138(6) 0.6296(8) 0.1543(6) 0.063(3) Uani 1 1 d . . . . .
C2W C 0.3989(5) 0.6691(7) 0.0845(6) 0.054(3) Uani 1 1 d . . . . .
H2WA H 0.4185 0.6349 0.0581 0.081 Uiso 1 1 calc R U . . .
H2WB H 0.4226 0.7228 0.0933 0.081 Uiso 1 1 calc R U . . .
H2WC H 0.3459 0.6757 0.0562 0.081 Uiso 1 1 calc R U . . .
N2W N 0.6771(6) 0.4845(7) 0.4176(6) 0.076(3) Uani 1 1 d . . . . .
C3W C 0.6159(7) 0.4770(7) 0.3897(7) 0.064(3) Uani 1 1 d . . . . .
C4W C 0.5368(6) 0.4683(7) 0.3520(6) 0.064(3) Uani 1 1 d . . . . .
H4WA H 0.5145 0.5220 0.3352 0.097 Uiso 1 1 calc R U . . .
H4WB H 0.5182 0.4453 0.3846 0.097 Uiso 1 1 calc R U . . .
H4WC H 0.5242 0.4318 0.3108 0.097 Uiso 1 1 calc R U . . .
N3W N 0.8593(7) 0.2572(8) 0.4400(6) 0.092(4) Uani 1 1 d . . . . .
C5W C 0.8027(8) 0.2721(8) 0.4436(7) 0.070(3) Uani 1 1 d . . . . .
C6W C 0.7377(6) 0.2839(8) 0.4477(7) 0.072(3) Uani 1 1 d . . . . .
H6WA H 0.7138 0.2311 0.4448 0.086 Uiso 1 1 calc R U . . .
H6WB H 0.7055 0.3187 0.4079 0.086 Uiso 1 1 calc R U . . .
H6WC H 0.7472 0.3104 0.4934 0.086 Uiso 1 1 calc R U . . .
N4W N 0.8208(5) 0.2261(6) 0.0685(6) 0.064(3) Uani 1 1 d . . . . .
C7W C 0.8195(6) 0.2765(7) 0.0318(7) 0.058(3) Uani 1 1 d . . . . .
C8W C 0.8242(7) 0.3440(7) -0.0081(6) 0.068(3) Uani 1 1 d . . . . .
H8WA H 0.8712 0.3718 0.0185 0.081 Uiso 1 1 calc R U . . .
H8WB H 0.7839 0.3819 -0.0160 0.081 Uiso 1 1 calc R U . . .
H8WC H 0.8207 0.3252 -0.0544 0.081 Uiso 1 1 calc R U . . .
N5W N 0.6517(5) 0.3512(5) 0.2536(5) 0.054(2) Uani 1 1 d . . . . .
C9W C 0.6104(6) 0.3111(7) 0.2628(6) 0.054(3) Uani 1 1 d . . . . .
C10W C 0.5568(6) 0.2551(7) 0.2723(6) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.5069 0.2762 0.2451 0.089 Uiso 1 1 calc R U . . .
H10B H 0.5679 0.2520 0.3233 0.089 Uiso 1 1 calc R U . . .
H10C H 0.5604 0.2006 0.2547 0.089 Uiso 1 1 calc R U . . .
N6W N 0.1149(4) 0.5129(5) 0.5563(4) 0.0445(19) Uani 1 1 d . . . . .
C11W C 0.0771(5) 0.5639(6) 0.5303(5) 0.039(2) Uani 1 1 d . . . . .
C12W C 0.0249(6) 0.6307(8) 0.4974(5) 0.066(3) Uani 1 1 d . . . . .
H12C H 0.0485 0.6735 0.4816 0.098 Uiso 1 1 calc R U . . .
H12D H 0.0096 0.6533 0.5325 0.098 Uiso 1 1 calc R U . . .
H12E H -0.0181 0.6099 0.4559 0.098 Uiso 1 1 calc R U . . .
O1W O 0.0817(4) 0.3268(5) 0.1543(5) 0.071(2) Uani 1 1 d . . . . .
H1OW H 0.0669 0.3572 0.1779 0.085 Uiso 1 1 calc R U . . .
C13W C 0.0347(5) 0.2629(6) 0.1271(6) 0.050(3) Uani 1 1 d . . . . .
H13C H 0.0115 0.2658 0.0746 0.060 Uiso 1 1 calc R U . . .
H13D H -0.0031 0.2655 0.1445 0.060 Uiso 1 1 calc R U . . .
H13E H 0.0619 0.2115 0.1426 0.060 Uiso 1 1 calc R U . . .
O2W O 0.2750(4) 0.6980(6) 0.1514(4) 0.079(2) Uani 1 1 d . . . . .
O3W O 0.3957(9) 0.3543(12) 0.3698(9) 0.079(2) Uani 0.5 1 d . . P . .


_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
Mn1A O10A 1.890(4) . ?
Mn1A O1A 1.900(5) . ?
Mn1A O2A 1.908(5) . ?
Mn1A N1A 1.990(6) . ?
Mn1A Br1A 2.7828(13) . ?
Mn1A Br3A 2.8374(13) . ?
Mn1A Na1A 3.488(3) . ?
Mn2A O5A 1.883(5) . ?
Mn2A O10A 1.895(4) . ?
Mn2A O4A 1.901(5) . ?
Mn2A N2A 1.982(5) . ?
Mn2A Br1A 2.7686(13) . ?
Mn2A Br2A 2.8362(13) . ?
Mn2A Na1A 3.455(3) . ?
Mn3A O8A 1.899(5) . ?
Mn3A O7A 1.904(5) . ?
Mn3A O10A 1.905(5) . ?
Mn3A N3A 1.989(6) . ?
Mn3A Br2A 2.7771(12) . ?
Mn3A Br3A 2.8776(12) . ?
Mn3A Na1A 3.461(3) . ?
Mn4A O7A 2.071(5) . ?
Mn4A O4A 2.086(5) . ?
Mn4A O1A 2.166(5) . ?
Mn4A O11A 2.329(6) . ?
Mn4A Br4A 2.4902(16) . ?
Na1A O5A 2.355(5) . ?
Na1A O8A 2.356(5) . ?
Na1A O2A 2.375(5) . ?
Na1A O6A 2.433(5) . ?
Na1A O3A 2.486(5) . ?
Na1A O9A 2.494(6) . ?
Na1A O10A 2.747(5) . ?
O1A C1A 1.429(8) . ?
O2A C15A 1.320(8) . ?
O3A C14A 1.389(9) . ?
O3A C16A 1.401(9) . ?
O4A C17A 1.410(9) . ?
O5A C31A 1.320(8) . ?
O6A C30A 1.366(8) . ?
O6A C32A 1.445(9) . ?
O7A C33A 1.436(8) . ?
O8A C47A 1.314(8) . ?
O9A C46A 1.403(9) . ?
O9A C48A 1.438(8) . ?
N1A C9A 1.282(9) . ?
N1A C2A 1.503(9) . ?
N2A C25A 1.284(9) . ?
N2A C18A 1.500(9) . ?
N3A C41A 1.267(9) . ?
N3A C34A 1.491(9) . ?
C1A C2A 1.512(10) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A C3A 1.495(9) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.386(10) . ?
C3A C8A 1.415(11) . ?
C4A C5A 1.403(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.379(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.352(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.394(10) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.464(10) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.424(10) . ?
C10A C15A 1.426(10) . ?
C11A C12A 1.359(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.526(9) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.484(10) . ?
C18A H18A 1.0000 . ?
C19A C24A 1.385(10) . ?
C19A C20A 1.403(12) . ?
C20A C21A 1.406(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.348(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.350(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.394(10) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.432(10) . ?
C25A H25A 0.9500 . ?
C26A C31A 1.410(9) . ?
C26A C27A 1.427(10) . ?
C27A C28A 1.333(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.409(11) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.396(10) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.409(10) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.517(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.535(10) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.374(12) . ?
C35A C40A 1.377(10) . ?
C36A C37A 1.388(14) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.365(14) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.369(13) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.388(12) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.466(10) . ?
C41A H41A 0.9500 . ?
C42A C47A 1.394(10) . ?
C42A C43A 1.420(10) . ?
C43A C44A 1.371(11) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.409(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.352(11) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.414(10) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Mn1B O1B 1.892(4) . ?
Mn1B O2B 1.903(5) . ?
Mn1B O10B 1.905(5) . ?
Mn1B N1B 1.970(6) . ?
Mn1B Br1B 2.8203(13) . ?
Mn1B Br2B 2.8425(13) . ?
Mn1B Na1B 3.438(3) . ?
Mn2B O10B 1.887(5) . ?
Mn2B O4B 1.897(5) . ?
Mn2B O5B 1.908(5) . ?
Mn2B N2B 2.002(6) . ?
Mn2B Br2B 2.8100(13) . ?
Mn2B Br3B 2.8564(13) . ?
Mn2B Na1B 3.409(3) . ?
Mn3B O7B 1.880(4) . ?
Mn3B O10B 1.894(5) . ?
Mn3B O8B 1.901(4) . ?
Mn3B N3B 2.000(6) . ?
Mn3B Br1B 2.7946(13) . ?
Mn3B Br3B 2.8225(13) . ?
Mn3B Na1B 3.413(3) . ?
Mn4B O7B 2.148(5) . ?
Mn4B O4B 2.151(5) . ?
Mn4B O1B 2.157(5) . ?
Mn4B O13B 2.194(6) . ?
Mn4B O11B 2.198(7) . ?
Mn4B O12B 2.239(7) . ?
Na1B O5B 2.306(5) . ?
Na1B O8B 2.332(5) . ?
Na1B O2B 2.355(5) . ?
Na1B O3B 2.408(6) . ?
Na1B O9B 2.422(5) . ?
Na1B O6B 2.469(5) . ?
Na1B O10B 2.675(5) . ?
O1B C1B 1.426(8) . ?
O2B C15B 1.311(8) . ?
O3B C14B 1.401(8) . ?
O3B C16B 1.418(9) . ?
O4B C17B 1.412(8) . ?
O5B C31B 1.321(8) . ?
O6B C30B 1.345(8) . ?
O6B C32B 1.455(9) . ?
O7B C33B 1.425(9) . ?
O8B C47B 1.308(8) . ?
O9B C46B 1.335(9) . ?
O9B C48B 1.448(8) . ?
O11B C49B 1.306(15) . ?
N1B C9B 1.304(9) . ?
N1B C2B 1.515(8) . ?
N2B C25B 1.299(9) . ?
N2B C18B 1.469(9) . ?
N3B C41B 1.289(9) . ?
N3B C34B 1.498(9) . ?
C1B C2B 1.520(10) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B C3B 1.505(10) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.401(11) . ?
C3B C8B 1.411(11) . ?
C4B C5B 1.387(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.307(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.439(13) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.395(12) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.430(9) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.406(11) . ?
C10B C15B 1.419(10) . ?
C11B C12B 1.377(11) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.417(11) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.343(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.423(9) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.534(10) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.543(10) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.380(11) . ?
C19B C24B 1.382(11) . ?
C20B C21B 1.379(11) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.398(11) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.413(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.355(11) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.441(10) . ?
C25B H25B 0.9500 . ?
C26B C31B 1.397(10) . ?
C26B C27B 1.410(10) . ?
C27B C28B 1.347(11) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.437(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.388(10) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.421(10) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.570(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.536(10) . ?
C34B H34B 1.0000 . ?
C35B C40B 1.369(11) . ?
C35B C36B 1.379(12) . ?
C36B C37B 1.366(13) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.375(13) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.390(13) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.408(12) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.441(10) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.393(10) . ?
C42B C47B 1.413(10) . ?
C43B C44B 1.397(11) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.404(12) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.390(10) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.426(10) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49A 0.9500 . ?
C49B H49B 0.9500 . ?
N1W C1W 1.116(13) . ?
C1W C2W 1.490(15) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
N2W C3W 1.122(14) . ?
C3W C4W 1.451(16) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
N3W C5W 1.204(15) . ?
C5W C6W 1.371(16) . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
N4W C7W 1.114(14) . ?
C7W C8W 1.407(16) . ?
C8W H8WA 0.9800 . ?
C8W H8WB 0.9800 . ?
C8W H8WC 0.9800 . ?
N5W C9W 1.141(12) . ?
C9W C10W 1.499(15) . ?
C10W H10A 0.9800 . ?
C10W H10B 0.9800 . ?
C10W H10C 0.9800 . ?
N6W C11W 1.101(11) . ?
C11W C12W 1.466(14) . ?
C12W H12C 0.9800 . ?
C12W H12D 0.9800 . ?
C12W H12E 0.9800 . ?
O1W C13W 1.360(11) . ?
O1W H1OW 0.8400 . ?
C13W H13C 0.9800 . ?
C13W H13D 0.9800 . ?
C13W H13E 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
O10A Mn1A O1A 93.1(2) . . ?
O10A Mn1A O2A 91.8(2) . . ?
O1A Mn1A O2A 175.03(19) . . ?
O10A Mn1A N1A 175.7(2) . . ?
O1A Mn1A N1A 83.5(2) . . ?
O2A Mn1A N1A 91.5(2) . . ?
O10A Mn1A Br1A 83.56(14) . . ?
O1A Mn1A Br1A 92.88(15) . . ?
O2A Mn1A Br1A 88.01(15) . . ?
N1A Mn1A Br1A 99.26(17) . . ?
O10A Mn1A Br3A 86.00(14) . . ?
O1A Mn1A Br3A 96.02(15) . . ?
O2A Mn1A Br3A 83.99(15) . . ?
N1A Mn1A Br3A 91.66(16) . . ?
Br1A Mn1A Br3A 166.63(5) . . ?
O10A Mn1A Na1A 51.60(15) . . ?
O1A Mn1A Na1A 144.74(14) . . ?
O2A Mn1A Na1A 40.21(14) . . ?
N1A Mn1A Na1A 131.62(18) . . ?
Br1A Mn1A Na1A 84.87(5) . . ?
Br3A Mn1A Na1A 82.11(5) . . ?
O5A Mn2A O10A 92.6(2) . . ?
O5A Mn2A O4A 172.4(2) . . ?
O10A Mn2A O4A 94.1(2) . . ?
O5A Mn2A N2A 90.2(2) . . ?
O10A Mn2A N2A 175.0(2) . . ?
O4A Mn2A N2A 83.4(2) . . ?
O5A Mn2A Br1A 88.90(15) . . ?
O10A Mn2A Br1A 83.87(14) . . ?
O4A Mn2A Br1A 88.22(16) . . ?
N2A Mn2A Br1A 100.36(17) . . ?
O5A Mn2A Br2A 94.82(15) . . ?
O10A Mn2A Br2A 82.74(15) . . ?
O4A Mn2A Br2A 89.61(16) . . ?
N2A Mn2A Br2A 92.86(17) . . ?
Br1A Mn2A Br2A 166.25(4) . . ?
O5A Mn2A Na1A 40.19(14) . . ?
O10A Mn2A Na1A 52.44(14) . . ?
O4A Mn2A Na1A 146.40(15) . . ?
N2A Mn2A Na1A 130.22(17) . . ?
Br1A Mn2A Na1A 85.70(5) . . ?
Br2A Mn2A Na1A 88.62(5) . . ?
O8A Mn3A O7A 174.1(2) . . ?
O8A Mn3A O10A 92.2(2) . . ?
O7A Mn3A O10A 93.7(2) . . ?
O8A Mn3A N3A 90.7(2) . . ?
O7A Mn3A N3A 83.4(2) . . ?
O10A Mn3A N3A 174.7(2) . . ?
O8A Mn3A Br2A 88.36(14) . . ?
O7A Mn3A Br2A 92.26(14) . . ?
O10A Mn3A Br2A 84.22(13) . . ?
N3A Mn3A Br2A 100.32(16) . . ?
O8A Mn3A Br3A 89.98(14) . . ?
O7A Mn3A Br3A 90.54(14) . . ?
O10A Mn3A Br3A 84.57(13) . . ?
N3A Mn3A Br3A 90.97(15) . . ?
Br2A Mn3A Br3A 168.60(5) . . ?
O8A Mn3A Na1A 40.22(15) . . ?
O7A Mn3A Na1A 145.66(15) . . ?
O10A Mn3A Na1A 52.32(15) . . ?
N3A Mn3A Na1A 129.91(18) . . ?
Br2A Mn3A Na1A 89.46(5) . . ?
Br3A Mn3A Na1A 82.03(5) . . ?
O7A Mn4A O4A 110.6(2) . . ?
O7A Mn4A O1A 91.90(19) . . ?
O4A Mn4A O1A 95.84(19) . . ?
O7A Mn4A O11A 90.9(2) . . ?
O4A Mn4A O11A 82.9(2) . . ?
O1A Mn4A O11A 177.2(2) . . ?
O7A Mn4A Br4A 120.89(14) . . ?
O4A Mn4A Br4A 126.95(15) . . ?
O1A Mn4A Br4A 94.53(13) . . ?
O11A Mn4A Br4A 84.25(15) . . ?
O5A Na1A O8A 100.36(18) . . ?
O5A Na1A O2A 101.48(19) . . ?
O8A Na1A O2A 105.38(18) . . ?
O5A Na1A O6A 66.18(17) . . ?
O8A Na1A O6A 141.60(19) . . ?
O2A Na1A O6A 112.4(2) . . ?
O5A Na1A O3A 142.5(2) . . ?
O8A Na1A O3A 116.75(19) . . ?
O2A Na1A O3A 64.75(16) . . ?
O6A Na1A O3A 86.31(17) . . ?
O5A Na1A O9A 98.63(18) . . ?
O8A Na1A O9A 64.94(17) . . ?
O2A Na1A O9A 159.1(2) . . ?
O6A Na1A O9A 81.13(18) . . ?
O3A Na1A O9A 101.88(19) . . ?
O5A Na1A O10A 64.22(15) . . ?
O8A Na1A O10A 64.44(16) . . ?
O2A Na1A O10A 63.86(16) . . ?
O6A Na1A O10A 127.72(18) . . ?
O3A Na1A O10A 126.17(16) . . ?
O9A Na1A O10A 121.42(18) . . ?
O5A Na1A Mn2A 31.07(12) . . ?
O8A Na1A Mn2A 81.80(13) . . ?
O2A Na1A Mn2A 82.69(13) . . ?
O6A Na1A Mn2A 96.14(14) . . ?
O3A Na1A Mn2A 145.37(15) . . ?
O9A Na1A Mn2A 112.65(14) . . ?
O10A Na1A Mn2A 33.15(10) . . ?
O5A Na1A Mn3A 84.15(13) . . ?
O8A Na1A Mn3A 31.36(12) . . ?
O2A Na1A Mn3A 82.63(13) . . ?
O6A Na1A Mn3A 148.50(15) . . ?
O3A Na1A Mn3A 125.04(14) . . ?
O9A Na1A Mn3A 93.72(14) . . ?
O10A Na1A Mn3A 33.29(10) . . ?
Mn2A Na1A Mn3A 57.07(5) . . ?
O5A Na1A Mn1A 82.72(13) . . ?
O8A Na1A Mn1A 84.57(13) . . ?
O2A Na1A Mn1A 31.24(12) . . ?
O6A Na1A Mn1A 125.96(16) . . ?
O3A Na1A Mn1A 94.77(13) . . ?
O9A Na1A Mn1A 149.30(15) . . ?
O10A Na1A Mn1A 32.62(10) . . ?
Mn2A Na1A Mn1A 56.15(5) . . ?
Mn3A Na1A Mn1A 55.74(5) . . ?
Mn2A Br1A Mn1A 72.12(3) . . ?
Mn3A Br2A Mn2A 72.11(3) . . ?
Mn1A Br3A Mn3A 69.28(3) . . ?
C1A O1A Mn1A 111.1(4) . . ?
C1A O1A Mn4A 122.9(4) . . ?
Mn1A O1A Mn4A 118.6(2) . . ?
C15A O2A Mn1A 128.8(4) . . ?
C15A O2A Na1A 122.2(4) . . ?
Mn1A O2A Na1A 108.6(2) . . ?
C14A O3A C16A 115.0(5) . . ?
C14A O3A Na1A 117.5(4) . . ?
C16A O3A Na1A 127.4(4) . . ?
C17A O4A Mn2A 113.7(4) . . ?
C17A O4A Mn4A 127.9(4) . . ?
Mn2A O4A Mn4A 118.3(2) . . ?
C31A O5A Mn2A 129.2(4) . . ?
C31A O5A Na1A 121.2(4) . . ?
Mn2A O5A Na1A 108.7(2) . . ?
C30A O6A C32A 117.0(5) . . ?
C30A O6A Na1A 118.3(4) . . ?
C32A O6A Na1A 124.2(4) . . ?
C33A O7A Mn3A 113.8(4) . . ?
C33A O7A Mn4A 123.9(4) . . ?
Mn3A O7A Mn4A 118.3(2) . . ?
C47A O8A Mn3A 125.7(4) . . ?
C47A O8A Na1A 124.1(4) . . ?
Mn3A O8A Na1A 108.4(2) . . ?
C46A O9A C48A 114.6(6) . . ?
C46A O9A Na1A 116.6(4) . . ?
C48A O9A Na1A 127.7(4) . . ?
Mn1A O10A Mn2A 119.4(3) . . ?
Mn1A O10A Mn3A 117.7(2) . . ?
Mn2A O10A Mn3A 120.8(2) . . ?
Mn1A O10A Na1A 95.77(18) . . ?
Mn2A O10A Na1A 94.41(17) . . ?
Mn3A O10A Na1A 94.39(19) . . ?
C9A N1A C2A 120.2(6) . . ?
C9A N1A Mn1A 126.9(5) . . ?
C2A N1A Mn1A 112.8(4) . . ?
C25A N2A C18A 120.7(6) . . ?
C25A N2A Mn2A 128.6(5) . . ?
C18A N2A Mn2A 110.7(4) . . ?
C41A N3A C34A 124.8(6) . . ?
C41A N3A Mn3A 126.5(5) . . ?
C34A N3A Mn3A 108.7(4) . . ?
O1A C1A C2A 110.5(6) . . ?
O1A C1A H1A 109.6 . . ?
C2A C1A H1A 109.6 . . ?
O1A C1A H1B 109.6 . . ?
C2A C1A H1B 109.6 . . ?
H1A C1A H1B 108.1 . . ?
C3A C2A N1A 113.6(6) . . ?
C3A C2A C1A 111.7(6) . . ?
N1A C2A C1A 106.2(6) . . ?
C3A C2A H2A 108.4 . . ?
N1A C2A H2A 108.4 . . ?
C1A C2A H2A 108.4 . . ?
C4A C3A C8A 118.3(6) . . ?
C4A C3A C2A 121.3(7) . . ?
C8A C3A C2A 119.8(7) . . ?
C3A C4A C5A 120.8(8) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 119.1(8) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C7A C6A C5A 121.5(8) . . ?
C7A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C6A C7A C8A 120.3(9) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A C3A 119.9(8) . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
N1A C9A C10A 124.5(6) . . ?
N1A C9A H9A 117.7 . . ?
C10A C9A H9A 117.7 . . ?
C11A C10A C15A 120.9(7) . . ?
C11A C10A C9A 117.0(6) . . ?
C15A C10A C9A 121.9(6) . . ?
C12A C11A C10A 118.8(7) . . ?
C12A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C11A C12A C13A 121.1(7) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C14A C13A C12A 121.0(7) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A O3A 125.4(7) . . ?
C13A C14A C15A 120.9(7) . . ?
O3A C14A C15A 113.6(6) . . ?
O2A C15A C14A 119.1(6) . . ?
O2A C15A C10A 123.8(6) . . ?
C14A C15A C10A 117.1(6) . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O4A C17A C18A 108.1(6) . . ?
O4A C17A H17A 110.1 . . ?
C18A C17A H17A 110.1 . . ?
O4A C17A H17B 110.1 . . ?
C18A C17A H17B 110.1 . . ?
H17A C17A H17B 108.4 . . ?
C19A C18A N2A 115.9(6) . . ?
C19A C18A C17A 116.8(6) . . ?
N2A C18A C17A 103.5(5) . . ?
C19A C18A H18A 106.6 . . ?
N2A C18A H18A 106.6 . . ?
C17A C18A H18A 106.6 . . ?
C24A C19A C20A 117.0(7) . . ?
C24A C19A C18A 120.6(7) . . ?
C20A C19A C18A 122.1(7) . . ?
C19A C20A C21A 120.7(8) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C22A C21A C20A 119.9(9) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C21A C22A C23A 120.8(8) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A C24A 120.6(7) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C19A C24A C23A 121.0(8) . . ?
C19A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
N2A C25A C26A 123.1(6) . . ?
N2A C25A H25A 118.5 . . ?
C26A C25A H25A 118.5 . . ?
C31A C26A C27A 119.1(6) . . ?
C31A C26A C25A 123.6(6) . . ?
C27A C26A C25A 117.3(6) . . ?
C28A C27A C26A 121.3(7) . . ?
C28A C27A H27A 119.3 . . ?
C26A C27A H27A 119.3 . . ?
C27A C28A C29A 121.2(7) . . ?
C27A C28A H28A 119.4 . . ?
C29A C28A H28A 119.4 . . ?
C30A C29A C28A 118.5(7) . . ?
C30A C29A H29A 120.7 . . ?
C28A C29A H29A 120.7 . . ?
O6A C30A C29A 123.7(7) . . ?
O6A C30A C31A 114.7(6) . . ?
C29A C30A C31A 121.6(7) . . ?
O5A C31A C30A 118.5(6) . . ?
O5A C31A C26A 123.3(6) . . ?
C30A C31A C26A 118.1(6) . . ?
O6A C32A H32A 109.5 . . ?
O6A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
O6A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O7A C33A C34A 105.9(5) . . ?
O7A C33A H33A 110.6 . . ?
C34A C33A H33A 110.6 . . ?
O7A C33A H33B 110.6 . . ?
C34A C33A H33B 110.6 . . ?
H33A C33A H33B 108.7 . . ?
N3A C34A C33A 104.4(5) . . ?
N3A C34A C35A 116.5(6) . . ?
C33A C34A C35A 113.6(6) . . ?
N3A C34A H34A 107.2 . . ?
C33A C34A H34A 107.2 . . ?
C35A C34A H34A 107.2 . . ?
C36A C35A C40A 119.0(8) . . ?
C36A C35A C34A 122.2(7) . . ?
C40A C35A C34A 118.7(7) . . ?
C35A C36A C37A 120.6(9) . . ?
C35A C36A H36A 119.7 . . ?
C37A C36A H36A 119.7 . . ?
C38A C37A C36A 120.2(10) . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
C37A C38A C39A 119.1(9) . . ?
C37A C38A H38A 120.4 . . ?
C39A C38A H38A 120.4 . . ?
C38A C39A C40A 121.2(8) . . ?
C38A C39A H39A 119.4 . . ?
C40A C39A H39A 119.4 . . ?
C35A C40A C39A 119.6(8) . . ?
C35A C40A H40A 120.2 . . ?
C39A C40A H40A 120.2 . . ?
N3A C41A C42A 124.6(7) . . ?
N3A C41A H41A 117.7 . . ?
C42A C41A H41A 117.7 . . ?
C47A C42A C43A 121.3(7) . . ?
C47A C42A C41A 121.4(7) . . ?
C43A C42A C41A 117.3(7) . . ?
C44A C43A C42A 118.6(8) . . ?
C44A C43A H43A 120.7 . . ?
C42A C43A H43A 120.7 . . ?
C43A C44A C45A 121.2(8) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A H44A 119.4 . . ?
C46A C45A C44A 119.0(8) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
C45A C46A O9A 122.9(7) . . ?
C45A C46A C47A 122.7(7) . . ?
O9A C46A C47A 114.3(6) . . ?
O8A C47A C42A 125.6(6) . . ?
O8A C47A C46A 117.5(6) . . ?
C42A C47A C46A 116.9(7) . . ?
O9A C48A H48A 109.5 . . ?
O9A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
O9A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O1B Mn1B O2B 174.1(2) . . ?
O1B Mn1B O10B 94.34(19) . . ?
O2B Mn1B O10B 91.52(19) . . ?
O1B Mn1B N1B 84.3(2) . . ?
O2B Mn1B N1B 89.9(2) . . ?
O10B Mn1B N1B 177.5(2) . . ?
O1B Mn1B Br1B 91.16(14) . . ?
O2B Mn1B Br1B 88.73(15) . . ?
O10B Mn1B Br1B 84.16(14) . . ?
N1B Mn1B Br1B 93.80(18) . . ?
O1B Mn1B Br2B 87.83(14) . . ?
O2B Mn1B Br2B 93.40(15) . . ?
O10B Mn1B Br2B 84.90(14) . . ?
N1B Mn1B Br2B 97.09(18) . . ?
Br1B Mn1B Br2B 168.91(5) . . ?
O1B Mn1B Na1B 145.03(15) . . ?
O2B Mn1B Na1B 40.86(15) . . ?
O10B Mn1B Na1B 50.71(13) . . ?
N1B Mn1B Na1B 130.72(18) . . ?
Br1B Mn1B Na1B 86.77(5) . . ?
Br2B Mn1B Na1B 87.74(5) . . ?
O10B Mn2B O4B 93.7(2) . . ?
O10B Mn2B O5B 91.41(19) . . ?
O4B Mn2B O5B 174.9(2) . . ?
O10B Mn2B N2B 176.2(2) . . ?
O4B Mn2B N2B 83.7(2) . . ?
O5B Mn2B N2B 91.2(2) . . ?
O10B Mn2B Br2B 86.16(14) . . ?
O4B Mn2B Br2B 92.01(15) . . ?
O5B Mn2B Br2B 88.11(15) . . ?
N2B Mn2B Br2B 96.66(17) . . ?
O10B Mn2B Br3B 83.15(14) . . ?
O4B Mn2B Br3B 90.17(15) . . ?
O5B Mn2B Br3B 90.66(15) . . ?
N2B Mn2B Br3B 94.09(17) . . ?
Br2B Mn2B Br3B 169.21(5) . . ?
O10B Mn2B Na1B 51.40(13) . . ?
O4B Mn2B Na1B 144.92(16) . . ?
O5B Mn2B Na1B 40.15(15) . . ?
N2B Mn2B Na1B 130.98(17) . . ?
Br2B Mn2B Na1B 88.84(6) . . ?
Br3B Mn2B Na1B 83.33(5) . . ?
O7B Mn3B O10B 94.04(19) . . ?
O7B Mn3B O8B 173.6(2) . . ?
O10B Mn3B O8B 92.09(19) . . ?
O7B Mn3B N3B 83.6(2) . . ?
O10B Mn3B N3B 177.5(2) . . ?
O8B Mn3B N3B 90.3(2) . . ?
O7B Mn3B Br1B 90.32(15) . . ?
O10B Mn3B Br1B 85.09(14) . . ?
O8B Mn3B Br1B 92.05(15) . . ?
N3B Mn3B Br1B 94.10(17) . . ?
O7B Mn3B Br3B 92.71(15) . . ?
O10B Mn3B Br3B 83.99(14) . . ?
O8B Mn3B Br3B 86.09(15) . . ?
N3B Mn3B Br3B 96.90(17) . . ?
Br1B Mn3B Br3B 168.85(5) . . ?
O7B Mn3B Na1B 145.34(15) . . ?
O10B Mn3B Na1B 51.31(13) . . ?
O8B Mn3B Na1B 40.79(15) . . ?
N3B Mn3B Na1B 131.09(16) . . ?
Br1B Mn3B Na1B 87.66(5) . . ?
Br3B Mn3B Na1B 83.74(5) . . ?
O7B Mn4B O4B 93.93(17) . . ?
O7B Mn4B O1B 97.32(18) . . ?
O4B Mn4B O1B 96.11(18) . . ?
O7B Mn4B O13B 172.0(2) . . ?
O4B Mn4B O13B 91.9(2) . . ?
O1B Mn4B O13B 87.6(2) . . ?
O7B Mn4B O11B 88.7(2) . . ?
O4B Mn4B O11B 172.8(2) . . ?
O1B Mn4B O11B 90.3(2) . . ?
O13B Mn4B O11B 84.9(3) . . ?
O7B Mn4B O12B 87.6(2) . . ?
O4B Mn4B O12B 88.8(2) . . ?
O1B Mn4B O12B 172.8(2) . . ?
O13B Mn4B O12B 86.9(2) . . ?
O11B Mn4B O12B 84.5(3) . . ?
O5B Na1B O8B 107.0(2) . . ?
O5B Na1B O2B 102.11(19) . . ?
O8B Na1B O2B 103.05(18) . . ?
O5B Na1B O3B 149.4(2) . . ?
O8B Na1B O3B 103.4(2) . . ?
O2B Na1B O3B 66.74(17) . . ?
O5B Na1B O9B 107.89(19) . . ?
O8B Na1B O9B 66.14(17) . . ?
O2B Na1B O9B 149.9(2) . . ?
O3B Na1B O9B 87.82(19) . . ?
O5B Na1B O6B 65.97(17) . . ?
O8B Na1B O6B 151.1(2) . . ?
O2B Na1B O6B 105.84(19) . . ?
O3B Na1B O6B 88.96(19) . . ?
O9B Na1B O6B 88.71(18) . . ?
O5B Na1B O10B 65.62(16) . . ?
O8B Na1B O10B 65.71(16) . . ?
O2B Na1B O10B 65.33(16) . . ?
O3B Na1B O10B 125.98(18) . . ?
O9B Na1B O10B 125.99(19) . . ?
O6B Na1B O10B 126.97(17) . . ?
O5B Na1B Mn2B 32.24(12) . . ?
O8B Na1B Mn2B 84.98(14) . . ?
O2B Na1B Mn2B 84.71(13) . . ?
O3B Na1B Mn2B 151.34(15) . . ?
O9B Na1B Mn2B 120.27(16) . . ?
O6B Na1B Mn2B 96.69(13) . . ?
O10B Na1B Mn2B 33.46(10) . . ?
O5B Na1B Mn3B 86.69(14) . . ?
O8B Na1B Mn3B 32.17(11) . . ?
O2B Na1B Mn3B 83.49(13) . . ?
O3B Na1B Mn3B 118.47(15) . . ?
O9B Na1B Mn3B 95.81(14) . . ?
O6B Na1B Mn3B 152.28(15) . . ?
O10B Na1B Mn3B 33.54(10) . . ?
Mn2B Na1B Mn3B 57.55(5) . . ?
O5B Na1B Mn1B 82.71(13) . . ?
O8B Na1B Mn1B 84.93(13) . . ?
O2B Na1B Mn1B 31.91(12) . . ?
O3B Na1B Mn1B 96.26(14) . . ?
O9B Na1B Mn1B 150.90(16) . . ?
O6B Na1B Mn1B 120.08(14) . . ?
O10B Na1B Mn1B 33.45(10) . . ?
Mn2B Na1B Mn1B 56.69(5) . . ?
Mn3B Na1B Mn1B 56.99(5) . . ?
Mn3B Br1B Mn1B 71.21(3) . . ?
Mn2B Br2B Mn1B 70.23(3) . . ?
Mn3B Br3B Mn2B 70.67(3) . . ?
C1B O1B Mn1B 112.9(4) . . ?
C1B O1B Mn4B 121.6(4) . . ?
Mn1B O1B Mn4B 121.8(2) . . ?
C15B O2B Mn1B 126.8(4) . . ?
C15B O2B Na1B 121.2(4) . . ?
Mn1B O2B Na1B 107.2(2) . . ?
C14B O3B C16B 115.3(6) . . ?
C14B O3B Na1B 119.5(4) . . ?
C16B O3B Na1B 124.7(5) . . ?
C17B O4B Mn2B 113.4(4) . . ?
C17B O4B Mn4B 121.4(4) . . ?
Mn2B O4B Mn4B 122.4(2) . . ?
C31B O5B Mn2B 127.5(4) . . ?
C31B O5B Na1B 123.2(4) . . ?
Mn2B O5B Na1B 107.6(2) . . ?
C30B O6B C32B 117.2(6) . . ?
C30B O6B Na1B 117.7(4) . . ?
C32B O6B Na1B 125.2(4) . . ?
C33B O7B Mn3B 115.7(4) . . ?
C33B O7B Mn4B 120.8(4) . . ?
Mn3B O7B Mn4B 122.7(2) . . ?
C47B O8B Mn3B 125.6(4) . . ?
C47B O8B Na1B 122.2(4) . . ?
Mn3B O8B Na1B 107.0(2) . . ?
C46B O9B C48B 117.8(6) . . ?
C46B O9B Na1B 119.0(4) . . ?
C48B O9B Na1B 122.7(4) . . ?
Mn2B O10B Mn3B 120.6(2) . . ?
Mn2B O10B Mn1B 118.0(2) . . ?
Mn3B O10B Mn1B 118.7(2) . . ?
Mn2B O10B Na1B 95.14(17) . . ?
Mn3B O10B Na1B 95.15(17) . . ?
Mn1B O10B Na1B 95.84(19) . . ?
C49B O11B Mn4B 128.8(8) . . ?
C9B N1B C2B 120.4(6) . . ?
C9B N1B Mn1B 128.1(5) . . ?
C2B N1B Mn1B 111.5(4) . . ?
C25B N2B C18B 124.8(6) . . ?
C25B N2B Mn2B 124.6(5) . . ?
C18B N2B Mn2B 110.6(4) . . ?
C41B N3B C34B 122.7(6) . . ?
C41B N3B Mn3B 127.3(5) . . ?
C34B N3B Mn3B 109.9(4) . . ?
O1B C1B C2B 109.3(6) . . ?
O1B C1B H1C 109.8 . . ?
C2B C1B H1C 109.8 . . ?
O1B C1B H1D 109.8 . . ?
C2B C1B H1D 109.8 . . ?
H1C C1B H1D 108.3 . . ?
C3B C2B N1B 114.1(6) . . ?
C3B C2B C1B 112.4(6) . . ?
N1B C2B C1B 103.5(5) . . ?
C3B C2B H2B 108.9 . . ?
N1B C2B H2B 108.9 . . ?
C1B C2B H2B 108.9 . . ?
C4B C3B C8B 120.1(7) . . ?
C4B C3B C2B 120.1(7) . . ?
C8B C3B C2B 119.7(6) . . ?
C5B C4B C3B 119.9(8) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.9(8) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C7B 121.8(8) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C8B C7B C6B 118.9(9) . . ?
C8B C7B H7B 120.6 . . ?
C6B C7B H7B 120.6 . . ?
C7B C8B C3B 118.3(8) . . ?
C7B C8B H8B 120.8 . . ?
C3B C8B H8B 120.8 . . ?
N1B C9B C10B 123.6(7) . . ?
N1B C9B H9B 118.2 . . ?
C10B C9B H9B 118.2 . . ?
C11B C10B C15B 120.2(6) . . ?
C11B C10B C9B 118.2(7) . . ?
C15B C10B C9B 121.5(6) . . ?
C12B C11B C10B 122.3(8) . . ?
C12B C11B H11B 118.8 . . ?
C10B C11B H11B 118.8 . . ?
C11B C12B C13B 117.5(8) . . ?
C11B C12B H12B 121.2 . . ?
C13B C12B H12B 121.2 . . ?
C14B C13B C12B 120.8(7) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C13B C14B O3B 123.7(6) . . ?
C13B C14B C15B 123.6(7) . . ?
O3B C14B C15B 112.7(6) . . ?
O2B C15B C10B 124.6(6) . . ?
O2B C15B C14B 119.7(6) . . ?
C10B C15B C14B 115.6(6) . . ?
O3B C16B H16D 109.5 . . ?
O3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O4B C17B C18B 108.2(5) . . ?
O4B C17B H17C 110.1 . . ?
C18B C17B H17C 110.1 . . ?
O4B C17B H17D 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
N2B C18B C17B 105.4(6) . . ?
N2B C18B C19B 114.2(6) . . ?
C17B C18B C19B 112.7(5) . . ?
N2B C18B H18B 108.1 . . ?
C17B C18B H18B 108.1 . . ?
C19B C18B H18B 108.1 . . ?
C20B C19B C24B 119.6(7) . . ?
C20B C19B C18B 118.9(7) . . ?
C24B C19B C18B 121.5(7) . . ?
C21B C20B C19B 120.8(7) . . ?
C21B C20B H20B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C20B C21B C22B 119.7(7) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B C23B 118.7(7) . . ?
C21B C22B H22B 120.6 . . ?
C23B C22B H22B 120.6 . . ?
C24B C23B C22B 120.3(8) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C19B 120.9(7) . . ?
C23B C24B H24B 119.5 . . ?
C19B C24B H24B 119.5 . . ?
N2B C25B C26B 126.3(7) . . ?
N2B C25B H25B 116.9 . . ?
C26B C25B H25B 116.9 . . ?
C31B C26B C27B 120.6(7) . . ?
C31B C26B C25B 122.5(7) . . ?
C27B C26B C25B 116.9(7) . . ?
C28B C27B C26B 121.5(7) . . ?
C28B C27B H27B 119.3 . . ?
C26B C27B H27B 119.3 . . ?
C27B C28B C29B 119.4(7) . . ?
C27B C28B H28B 120.3 . . ?
C29B C28B H28B 120.3 . . ?
C30B C29B C28B 119.5(7) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
O6B C30B C29B 124.3(6) . . ?
O6B C30B C31B 114.9(6) . . ?
C29B C30B C31B 120.8(7) . . ?
O5B C31B C26B 124.2(6) . . ?
O5B C31B C30B 117.7(6) . . ?
C26B C31B C30B 118.1(6) . . ?
O6B C32B H32D 109.5 . . ?
O6B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
O6B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O7B C33B C34B 106.3(6) . . ?
O7B C33B H33C 110.5 . . ?
C34B C33B H33C 110.5 . . ?
O7B C33B H33D 110.5 . . ?
C34B C33B H33D 110.5 . . ?
H33C C33B H33D 108.7 . . ?
N3B C34B C35B 115.6(6) . . ?
N3B C34B C33B 103.1(6) . . ?
C35B C34B C33B 113.5(7) . . ?
N3B C34B H34B 108.1 . . ?
C35B C34B H34B 108.1 . . ?
C33B C34B H34B 108.1 . . ?
C40B C35B C36B 120.4(7) . . ?
C40B C35B C34B 117.0(7) . . ?
C36B C35B C34B 122.6(7) . . ?
C37B C36B C35B 119.5(9) . . ?
C37B C36B H36B 120.3 . . ?
C35B C36B H36B 120.3 . . ?
C36B C37B C38B 122.2(10) . . ?
C36B C37B H37B 118.9 . . ?
C38B C37B H37B 118.9 . . ?
C37B C38B C39B 118.4(9) . . ?
C37B C38B H38B 120.8 . . ?
C39B C38B H38B 120.8 . . ?
C38B C39B C40B 119.7(8) . . ?
C38B C39B H39B 120.1 . . ?
C40B C39B H39B 120.1 . . ?
C35B C40B C39B 119.8(8) . . ?
C35B C40B H40B 120.1 . . ?
C39B C40B H40B 120.1 . . ?
N3B C41B C42B 123.1(7) . . ?
N3B C41B H41B 118.5 . . ?
C42B C41B H41B 118.5 . . ?
C43B C42B C47B 120.5(7) . . ?
C43B C42B C41B 116.8(7) . . ?
C47B C42B C41B 122.7(7) . . ?
C42B C43B C44B 121.7(8) . . ?
C42B C43B H43B 119.2 . . ?
C44B C43B H43B 119.2 . . ?
C43B C44B C45B 118.1(8) . . ?
C43B C44B H44B 121.0 . . ?
C45B C44B H44B 121.0 . . ?
C46B C45B C44B 121.4(7) . . ?
C46B C45B H45B 119.3 . . ?
C44B C45B H45B 119.3 . . ?
O9B C46B C45B 124.5(7) . . ?
O9B C46B C47B 115.0(6) . . ?
C45B C46B C47B 120.5(7) . . ?
O8B C47B C42B 124.8(6) . . ?
O8B C47B C46B 117.4(7) . . ?
C42B C47B C46B 117.7(6) . . ?
O9B C48B H48D 109.5 . . ?
O9B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
O9B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O11B C49B H49A 120.0 . . ?
O11B C49B H49B 120.0 . . ?
H49A C49B H49B 120.0 . . ?
N1W C1W C2W 172.9(12) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N2W C3W C4W 178.6(15) . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
N3W C5W C6W 176.4(14) . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
N4W C7W C8W 173.8(14) . . ?
C7W C8W H8WA 109.5 . . ?
C7W C8W H8WB 109.5 . . ?
H8WA C8W H8WB 109.5 . . ?
C7W C8W H8WC 109.5 . . ?
H8WA C8W H8WC 109.5 . . ?
H8WB C8W H8WC 109.5 . . ?
N5W C9W C10W 176.9(12) . . ?
C9W C10W H10A 109.5 . . ?
C9W C10W H10B 109.5 . . ?
H10A C10W H10B 109.5 . . ?
C9W C10W H10C 109.5 . . ?
H10A C10W H10C 109.5 . . ?
H10B C10W H10C 109.5 . . ?
N6W C11W C12W 177.6(10) . . ?
C11W C12W H12C 109.5 . . ?
C11W C12W H12D 109.5 . . ?
H12C C12W H12D 109.5 . . ?
C11W C12W H12E 109.5 . . ?
H12C C12W H12E 109.5 . . ?
H12D C12W H12E 109.5 . . ?
C13W O1W H1OW 109.5 . . ?
O1W C13W H13C 109.5 . . ?
O1W C13W H13D 109.5 . . ?
H13C C13W H13D 109.5 . . ?
O1W C13W H13E 109.5 . . ?
H13C C13W H13E 109.5 . . ?
H13D C13W H13E 109.5 . . ?

_refine_diff_density_max         3.010
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.135



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mo_06ub10_0m_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1536189'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H90 Cl6 Mn7 N6 Na2 O20, 3(C2 H3 N), 3(C H4 O)'
_chemical_formula_sum            'C105 H111 Cl6 Mn7 N9 Na2 O23'
_chemical_formula_weight         2510.28

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.6260(7)
_cell_length_b                   19.6260(7)
_cell_length_c                   28.7679(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9596.3(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             3861
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 At the end of refinement, large voids remained in the
 structure containing only diffuse electron density that
 could not be modelled satisfactorily. 
 These voids were thus analyzed and taken into account by
 PLATON/SQUEEZE, occupying a total of 471.7 Å3 per
 cell(main voids volumes are 157 Å3 ), resulting in a significant improvement
 both in R1 and wR2 factors. The derived figures (electro/volumes)
 would reasonably account for a number of diffuse small 
 molecules, e.g water or methanol
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29923
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9754
_reflns_number_gt                8441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 Upon completion of the refinement, PLATON (spek, 1991) was
 used to verify the correctness of the structure and a new 
 space group was suggested ( R-3) But the molecule was chiral
 and chiral molecules are incompatible with an inversion centre
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0924P)²+54.3860P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(9)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9754
_refine_ls_number_parameters     428
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.682 153 3 ' '
2 0.333 0.667 0.348 153 3 ' '
3 0.667 0.333 0.015 154 3 ' '
_platon_squeeze_details          ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76216(6) 0.33310(7) 0.60744(3) 0.0130(2) Uani 1 1 d . . . . .
Mn2 Mn 0.75216(6) 0.43593(6) 0.39219(3) 0.0129(2) Uani 1 1 d . . . . .
Mn3 Mn 0.6667 0.3333 0.50048(7) 0.0103(3) Uani 1 3 d S T P . .
Na1 Na 0.6667 0.3333 0.70672(19) 0.0181(11) Uani 1 3 d S T P . .
Na2 Na 0.6667 0.3333 0.29197(18) 0.0175(11) Uani 1 3 d S T P . .
Cl2 Cl 0.83661(11) 0.36477(11) 0.39149(6) 0.0188(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67035(11) 0.18119(10) 0.60949(6) 0.0179(4) Uani 1 1 d . . . . .
O1 O 0.7619(3) 0.3333(3) 0.5416(2) 0.0139(11) Uani 1 1 d . . . . .
O2 O 0.7782(3) 0.3401(3) 0.67292(19) 0.0162(11) Uani 1 1 d . . . . .
O3 O 0.7852(3) 0.3963(4) 0.75657(19) 0.0228(12) Uani 1 1 d . . . . .
O4 O 0.7530(3) 0.4311(3) 0.45770(19) 0.0126(11) Uani 1 1 d . . . . .
O5 O 0.7577(3) 0.4513(3) 0.32639(19) 0.0182(12) Uani 1 1 d . . . . .
O6 O 0.7105(4) 0.4460(4) 0.2408(2) 0.0264(13) Uani 1 1 d . . . . .
O7 O 0.6667 0.3333 0.6120(3) 0.0119(17) Uani 1 3 d S T P . .
O8 O 0.6667 0.3333 0.3851(3) 0.0130(18) Uani 1 3 d S T P . .
N1 N 0.8567(4) 0.3225(4) 0.5999(2) 0.0150(12) Uani 1 1 d . . . . .
N2 N 0.8401(4) 0.5447(4) 0.4017(2) 0.0148(12) Uani 1 1 d . . . . .
C1 C 0.8287(4) 0.3331(5) 0.5218(3) 0.0152(15) Uani 1 1 d . . . . .
H1A H 0.8728 0.3878 0.5186 0.018 Uiso 1 1 calc R U . . .
H1B H 0.8154 0.3088 0.4906 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8525(4) 0.2866(5) 0.5536(2) 0.0166(15) Uani 1 1 d . . . . .
H2 H 0.8074 0.2314 0.5546 0.020 Uiso 1 1 calc R U . . .
C3 C 0.9250(5) 0.2823(6) 0.5402(3) 0.0236(17) Uani 1 1 d . . . . .
C4 C 0.9850(5) 0.3378(6) 0.5117(3) 0.0284(19) Uani 1 1 d . . . . .
H4 H 0.9820 0.3815 0.5002 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0479(6) 0.3291(7) 0.5006(4) 0.045(3) Uani 1 1 d . . . . .
H5 H 1.0874 0.3661 0.4804 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0553(7) 0.2671(8) 0.5183(4) 0.051(3) Uani 1 1 d . . . . .
H6 H 1.1001 0.2626 0.5110 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9966(7) 0.2121(8) 0.5466(4) 0.047(3) Uani 1 1 d . . . . .
H7 H 1.0013 0.1695 0.5585 0.057 Uiso 1 1 calc R U . . .
C8 C 0.9315(6) 0.2180(6) 0.5577(3) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.8914 0.1795 0.5770 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9124(4) 0.3418(4) 0.6292(3) 0.0173(15) Uani 1 1 d . . . . .
H9 H 0.9556 0.3357 0.6203 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9139(4) 0.3723(4) 0.6749(3) 0.0162(15) Uani 1 1 d . . . . .
C11 C 0.9840(5) 0.4022(5) 0.7010(3) 0.0210(16) Uani 1 1 d . . . . .
H11 H 1.0291 0.4041 0.6876 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9873(5) 0.4284(5) 0.7454(3) 0.0229(17) Uani 1 1 d . . . . .
H12 H 1.0343 0.4470 0.7630 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9220(5) 0.4280(5) 0.7650(3) 0.0210(17) Uani 1 1 d . . . . .
H13 H 0.9250 0.4473 0.7957 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8532(5) 0.3997(5) 0.7399(3) 0.0183(16) Uani 1 1 d . . . . .
C15 C 0.8466(4) 0.3697(4) 0.6944(2) 0.0152(14) Uani 1 1 d . . . . .
C16 C 0.7908(6) 0.4331(7) 0.8004(3) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.8364 0.4865 0.8002 0.051 Uiso 1 1 calc R U . . .
H16B H 0.7970 0.4024 0.8252 0.051 Uiso 1 1 calc R U . . .
H16C H 0.7429 0.4357 0.8059 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8292(4) 0.4840(4) 0.4759(3) 0.0157(15) Uani 1 1 d . . . . .
H17A H 0.8646 0.4624 0.4707 0.019 Uiso 1 1 calc R U . . .
H17B H 0.8256 0.4904 0.5098 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8627(4) 0.5639(4) 0.4518(2) 0.0167(14) Uani 1 1 d . . . . .
H18 H 0.8356 0.5916 0.4646 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9499(6) 0.6148(6) 0.4600(4) 0.0425(11) Uani 1 1 d . . . . .
C20 C 0.9761(6) 0.6754(6) 0.4928(4) 0.0425(11) Uani 1 1 d . . . . .
H20 H 0.9396 0.6861 0.5081 0.051 Uiso 1 1 calc R U . . .
C21 C 1.0568(6) 0.7201(6) 0.5030(4) 0.0425(11) Uani 1 1 d . . . . .
H21 H 1.0749 0.7602 0.5260 0.051 Uiso 1 1 calc R U . . .
C22 C 1.1092(6) 0.7058(6) 0.4797(4) 0.0425(11) Uani 1 1 d . . . . .
H22 H 1.1640 0.7375 0.4857 0.051 Uiso 1 1 calc R U . . .
C23 C 1.0835(6) 0.6469(6) 0.4483(4) 0.0425(11) Uani 1 1 d . . . . .
H23 H 1.1206 0.6369 0.4331 0.051 Uiso 1 1 calc R U . . .
C24 C 1.0040(6) 0.6005(6) 0.4377(4) 0.0425(11) Uani 1 1 d . . . . .
H24 H 0.9870 0.5594 0.4154 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8722(5) 0.5990(5) 0.3707(3) 0.0202(16) Uani 1 1 d . . . . .
H25 H 0.9139 0.6487 0.3805 0.024 Uiso 1 1 calc R U . . .
C26 C 0.8501(5) 0.5904(5) 0.3223(3) 0.0203(16) Uani 1 1 d . . . . .
C27 C 0.8861(6) 0.6576(5) 0.2936(3) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.9253 0.7061 0.3065 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8667(6) 0.6552(5) 0.2484(3) 0.031(2) Uani 1 1 d . . . . .
H28 H 0.8935 0.7009 0.2296 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8075(6) 0.5859(5) 0.2295(3) 0.0270(19) Uani 1 1 d . . . . .
H29 H 0.7921 0.5848 0.1981 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7704(5) 0.5177(5) 0.2563(3) 0.0218(17) Uani 1 1 d . . . . .
C31 C 0.7922(5) 0.5181(5) 0.3037(3) 0.0183(16) Uani 1 1 d . . . . .
C32 C 0.6760(7) 0.4476(6) 0.1964(3) 0.038(2) Uani 1 1 d . . . . .
H32A H 0.7152 0.4616 0.1717 0.057 Uiso 1 1 calc R U . . .
H32B H 0.6589 0.4868 0.1976 0.057 Uiso 1 1 calc R U . . .
H32C H 0.6306 0.3956 0.1900 0.057 Uiso 1 1 calc R U . . .
O1W O 0.7955(9) 0.1627(9) 0.6742(5) 0.0391(17) Uani 0.5 1 d D . P . .
H1WO H 0.8432 0.1761 0.6770 0.047 Uiso 0.5 1 calc R U P . .
C1W C 0.7643(13) 0.1692(14) 0.7197(6) 0.0391(17) Uani 0.5 1 d D . P . .
H1WA H 0.7342 0.1963 0.7158 0.059 Uiso 0.5 1 calc R U P . .
H1WB H 0.8081 0.1992 0.7412 0.059 Uiso 0.5 1 calc R U P . .
H1WC H 0.7300 0.1165 0.7324 0.059 Uiso 0.5 1 calc R U P . .
C2W C 0.5600(13) 0.4870(14) 0.2780(7) 0.0391(17) Uani 0.5 1 d . . P . .
H2WA H 0.5177 0.4411 0.2623 0.059 Uiso 0.5 1 calc R U P . .
H2WB H 0.6041 0.4780 0.2840 0.059 Uiso 0.5 1 calc R U P . .
H2WC H 0.5779 0.5336 0.2583 0.059 Uiso 0.5 1 calc R U P . .
O2W O 0.5313(9) 0.4994(9) 0.3215(5) 0.0391(17) Uani 0.5 1 d . . P . .
H2WO H 0.5681 0.5187 0.3409 0.047 Uiso 0.5 1 calc R U P . .
N1W N 0.8141(16) 0.4897(16) 0.9058(7) 0.084(4) Uani 0.5 1 d D . P . .
C3W C 0.9164(19) 0.5927(18) 0.9735(9) 0.084(4) Uani 0.5 1 d D . P . .
H3WA H 0.8931 0.6225 0.9865 0.127 Uiso 0.5 1 calc R U P . .
H3WB H 0.9666 0.6289 0.9586 0.127 Uiso 0.5 1 calc R U P . .
H3WC H 0.9254 0.5641 0.9985 0.127 Uiso 0.5 1 calc R U P . .
C4W C 0.8594(19) 0.5329(18) 0.9368(9) 0.084(4) Uani 0.5 1 d D . P . .
C6W C 0.980(3) 0.201(2) 0.6739(6) 0.084(4) Uani 0.5 1 d D . P . .
H6WA H 1.0224 0.2061 0.6534 0.101 Uiso 0.5 1 calc R U P . .
H6WB H 0.9767 0.2493 0.6718 0.101 Uiso 0.5 1 calc R U P . .
H6WC H 0.9302 0.1560 0.6644 0.101 Uiso 0.5 1 calc R U P . .
C5W C 0.999(3) 0.190(2) 0.7249(6) 0.084(4) Uani 0.5 1 d D . P . .
N2W N 1.008(2) 0.1834(19) 0.7670(6) 0.084(4) Uani 0.5 1 d D . P . .


_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 O7 1.8811(12) . ?
Mn1 O1 1.893(6) . ?
Mn1 O2 1.903(6) . ?
Mn1 N1 1.979(6) . ?
Mn1 Cl1 2.601(2) . ?
Mn1 Cl1 2.686(2) 2_655 ?
Mn1 Na1 3.417(5) . ?
Mn2 O8 1.8796(14) . ?
Mn2 O4 1.887(6) . ?
Mn2 O5 1.911(6) . ?
Mn2 N2 1.981(6) . ?
Mn2 Cl2 2.648(2) . ?
Mn2 Cl2 2.717(2) 2_655 ?
Mn2 Mn2 3.2363(18) 2_655 ?
Mn2 Mn2 3.2363(18) 3_665 ?
Mn2 Na2 3.436(5) . ?
Mn3 O4 2.195(5) 3_665 ?
Mn3 O4 2.195(5) 2_655 ?
Mn3 O4 2.195(5) . ?
Mn3 O1 2.214(5) . ?
Mn3 O1 2.214(5) 3_665 ?
Mn3 O1 2.214(5) 2_655 ?
Na1 O2 2.337(6) . ?
Na1 O2 2.337(6) 3_665 ?
Na1 O2 2.337(6) 2_655 ?
Na1 O3 2.474(6) 2_655 ?
Na1 O3 2.474(7) . ?
Na1 O3 2.474(6) 3_665 ?
Na1 O7 2.724(10) . ?
Na1 Mn1 3.417(5) 2_655 ?
Na1 Mn1 3.417(5) 3_665 ?
Na2 O5 2.323(6) 3_665 ?
Na2 O5 2.323(6) 2_655 ?
Na2 O5 2.323(6) . ?
Na2 O6 2.428(7) 3_665 ?
Na2 O6 2.428(7) . ?
Na2 O6 2.428(7) 2_655 ?
Na2 O8 2.679(10) . ?
Na2 Mn2 3.436(5) 3_665 ?
Na2 Mn2 3.436(5) 2_655 ?
Cl2 Mn2 2.717(2) 3_665 ?
Cl1 Mn1 2.686(2) 3_665 ?
O1 C1 1.430(9) . ?
O2 C15 1.321(9) . ?
O3 C14 1.389(10) . ?
O3 C16 1.430(10) . ?
O4 C17 1.427(9) . ?
O5 C31 1.311(10) . ?
O6 C30 1.380(11) . ?
O6 C32 1.454(10) . ?
O7 Mn1 1.8810(12) 2_655 ?
O7 Mn1 1.8811(12) 3_665 ?
O8 Mn2 1.8796(14) 3_665 ?
O8 Mn2 1.8796(15) 2_655 ?
N1 C9 1.280(10) . ?
N1 C2 1.490(9) . ?
N2 C25 1.287(10) . ?
N2 C18 1.501(9) . ?
C1 C2 1.521(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.400(13) . ?
C3 C8 1.423(13) . ?
C4 C5 1.366(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.439(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(10) . ?
C10 C15 1.412(11) . ?
C11 C12 1.364(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(12) . ?
C18 H18 1.0000 . ?
C19 C24 1.384(18) . ?
C19 C20 1.400(16) . ?
C20 C21 1.405(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.351(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.443(11) . ?
C25 H25 0.9500 . ?
C26 C31 1.406(11) . ?
C26 C27 1.410(11) . ?
C27 C28 1.348(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.428(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1W C1W 1.478(19) . ?
O1W H1WO 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C2W O2W 1.44(2) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W H2WO 0.8400 . ?
N1W C4W 1.246(12) . ?
C3W C4W 1.558(12) . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
C6W C5W 1.555(12) . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
C5W N2W 1.241(12) . ?

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
O7 Mn1 O1 93.9(3) . . ?
O7 Mn1 O2 93.4(3) . . ?
O1 Mn1 O2 171.9(2) . . ?
O7 Mn1 N1 174.4(2) . . ?
O1 Mn1 N1 83.9(2) . . ?
O2 Mn1 N1 89.2(2) . . ?
O7 Mn1 Cl1 83.18(6) . . ?
O1 Mn1 Cl1 91.37(17) . . ?
O2 Mn1 Cl1 93.15(17) . . ?
N1 Mn1 Cl1 91.72(19) . . ?
O7 Mn1 Cl1 80.83(5) . 2_655 ?
O1 Mn1 Cl1 91.14(17) . 2_655 ?
O2 Mn1 Cl1 86.38(17) . 2_655 ?
N1 Mn1 Cl1 104.32(19) . 2_655 ?
Cl1 Mn1 Cl1 163.94(7) . 2_655 ?
O7 Mn1 Na1 52.7(3) . . ?
O1 Mn1 Na1 146.52(16) . . ?
O2 Mn1 Na1 40.85(17) . . ?
N1 Mn1 Na1 129.43(18) . . ?
Cl1 Mn1 Na1 85.21(5) . . ?
Cl1 Mn1 Na1 83.96(5) 2_655 . ?
O8 Mn2 O4 94.6(3) . . ?
O8 Mn2 O5 90.6(3) . . ?
O4 Mn2 O5 174.6(2) . . ?
O8 Mn2 N2 177.8(3) . . ?
O4 Mn2 N2 83.8(2) . . ?
O5 Mn2 N2 91.0(2) . . ?
O8 Mn2 Cl2 83.87(6) . . ?
O4 Mn2 Cl2 87.57(17) . . ?
O5 Mn2 Cl2 94.25(18) . . ?
N2 Mn2 Cl2 97.56(19) . . ?
O8 Mn2 Cl2 81.93(5) . 2_655 ?
O4 Mn2 Cl2 92.88(17) . 2_655 ?
O5 Mn2 Cl2 86.60(18) . 2_655 ?
N2 Mn2 Cl2 96.62(19) . 2_655 ?
Cl2 Mn2 Cl2 165.78(6) . 2_655 ?
O8 Mn2 Mn2 30.58(5) . 2_655 ?
O4 Mn2 Mn2 89.95(15) . 2_655 ?
O5 Mn2 Mn2 93.94(17) . 2_655 ?
N2 Mn2 Mn2 147.66(19) . 2_655 ?
Cl2 Mn2 Mn2 113.88(6) . 2_655 ?
Cl2 Mn2 Mn2 51.93(5) 2_655 2_655 ?
O8 Mn2 Mn2 30.58(5) . 3_665 ?
O4 Mn2 Mn2 87.24(15) . 3_665 ?
O5 Mn2 Mn2 97.94(17) . 3_665 ?
N2 Mn2 Mn2 150.46(19) . 3_665 ?
Cl2 Mn2 Mn2 53.88(6) . 3_665 ?
Cl2 Mn2 Mn2 111.93(5) 2_655 3_665 ?
Mn2 Mn2 Mn2 60.001(1) 2_655 3_665 ?
O8 Mn2 Na2 50.8(3) . . ?
O4 Mn2 Na2 145.34(16) . . ?
O5 Mn2 Na2 39.99(18) . . ?
N2 Mn2 Na2 130.86(18) . . ?
Cl2 Mn2 Na2 86.31(5) . . ?
Cl2 Mn2 Na2 85.26(5) 2_655 . ?
Mn2 Mn2 Na2 61.91(4) 2_655 . ?
Mn2 Mn2 Na2 61.91(4) 3_665 . ?
O4 Mn3 O4 91.6(2) 3_665 2_655 ?
O4 Mn3 O4 91.6(2) 3_665 . ?
O4 Mn3 O4 91.6(2) 2_655 . ?
O4 Mn3 O1 83.52(18) 3_665 . ?
O4 Mn3 O1 174.5(2) 2_655 . ?
O4 Mn3 O1 90.98(19) . . ?
O4 Mn3 O1 90.98(19) 3_665 3_665 ?
O4 Mn3 O1 83.52(19) 2_655 3_665 ?
O4 Mn3 O1 174.5(2) . 3_665 ?
O1 Mn3 O1 94.1(2) . 3_665 ?
O4 Mn3 O1 174.6(2) 3_665 2_655 ?
O4 Mn3 O1 90.98(19) 2_655 2_655 ?
O4 Mn3 O1 83.52(18) . 2_655 ?
O1 Mn3 O1 94.1(2) . 2_655 ?
O1 Mn3 O1 94.1(2) 3_665 2_655 ?
O2 Na1 O2 103.9(2) . 3_665 ?
O2 Na1 O2 103.9(2) . 2_655 ?
O2 Na1 O2 103.9(2) 3_665 2_655 ?
O2 Na1 O3 151.2(2) . 2_655 ?
O2 Na1 O3 104.7(2) 3_665 2_655 ?
O2 Na1 O3 66.00(19) 2_655 2_655 ?
O2 Na1 O3 65.99(19) . . ?
O2 Na1 O3 151.2(2) 3_665 . ?
O2 Na1 O3 104.7(2) 2_655 . ?
O3 Na1 O3 89.8(2) 2_655 . ?
O2 Na1 O3 104.7(2) . 3_665 ?
O2 Na1 O3 66.00(19) 3_665 3_665 ?
O2 Na1 O3 151.2(2) 2_655 3_665 ?
O3 Na1 O3 89.8(2) 2_655 3_665 ?
O3 Na1 O3 89.8(2) . 3_665 ?
O2 Na1 O7 65.41(18) . . ?
O2 Na1 O7 65.41(18) 3_665 . ?
O2 Na1 O7 65.41(18) 2_655 . ?
O3 Na1 O7 125.43(17) 2_655 . ?
O3 Na1 O7 125.43(17) . . ?
O3 Na1 O7 125.43(17) 3_665 . ?
O2 Na1 Mn1 82.95(19) . 2_655 ?
O2 Na1 Mn1 85.7(2) 3_665 2_655 ?
O2 Na1 Mn1 32.19(15) 2_655 2_655 ?
O3 Na1 Mn1 96.08(14) 2_655 2_655 ?
O3 Na1 Mn1 117.86(16) . 2_655 ?
O3 Na1 Mn1 151.68(18) 3_665 2_655 ?
O7 Na1 Mn1 33.30(5) . 2_655 ?
O2 Na1 Mn1 85.7(2) . 3_665 ?
O2 Na1 Mn1 32.19(15) 3_665 3_665 ?
O2 Na1 Mn1 82.95(19) 2_655 3_665 ?
O3 Na1 Mn1 117.86(15) 2_655 3_665 ?
O3 Na1 Mn1 151.68(18) . 3_665 ?
O3 Na1 Mn1 96.08(14) 3_665 3_665 ?
O7 Na1 Mn1 33.31(5) . 3_665 ?
Mn1 Na1 Mn1 56.79(9) 2_655 3_665 ?
O2 Na1 Mn1 32.19(15) . . ?
O2 Na1 Mn1 82.95(19) 3_665 . ?
O2 Na1 Mn1 85.7(2) 2_655 . ?
O3 Na1 Mn1 151.68(18) 2_655 . ?
O3 Na1 Mn1 96.08(14) . . ?
O3 Na1 Mn1 117.86(15) 3_665 . ?
O7 Na1 Mn1 33.31(5) . . ?
Mn1 Na1 Mn1 56.79(9) 2_655 . ?
Mn1 Na1 Mn1 56.79(9) 3_665 . ?
O5 Na2 O5 103.1(2) 3_665 2_655 ?
O5 Na2 O5 103.1(2) 3_665 . ?
O5 Na2 O5 103.1(2) 2_655 . ?
O5 Na2 O6 66.7(2) 3_665 3_665 ?
O5 Na2 O6 147.8(2) 2_655 3_665 ?
O5 Na2 O6 108.9(2) . 3_665 ?
O5 Na2 O6 147.8(2) 3_665 . ?
O5 Na2 O6 108.9(2) 2_655 . ?
O5 Na2 O6 66.7(2) . . ?
O6 Na2 O6 87.1(3) 3_665 . ?
O5 Na2 O6 108.9(2) 3_665 2_655 ?
O5 Na2 O6 66.7(2) 2_655 2_655 ?
O5 Na2 O6 147.8(2) . 2_655 ?
O6 Na2 O6 87.1(3) 3_665 2_655 ?
O6 Na2 O6 87.1(3) . 2_655 ?
O5 Na2 O8 64.77(18) 3_665 . ?
O5 Na2 O8 64.77(18) 2_655 . ?
O5 Na2 O8 64.76(18) . . ?
O6 Na2 O8 127.30(17) 3_665 . ?
O6 Na2 O8 127.30(17) . . ?
O6 Na2 O8 127.30(17) 2_655 . ?
O5 Na2 Mn2 82.00(19) 3_665 . ?
O5 Na2 Mn2 85.1(2) 2_655 . ?
O5 Na2 Mn2 31.93(16) . . ?
O6 Na2 Mn2 121.40(17) 3_665 . ?
O6 Na2 Mn2 97.35(15) . . ?
O6 Na2 Mn2 151.26(17) 2_655 . ?
O8 Na2 Mn2 32.94(5) . . ?
O5 Na2 Mn2 31.93(16) 3_665 3_665 ?
O5 Na2 Mn2 82.00(19) 2_655 3_665 ?
O5 Na2 Mn2 85.1(2) . 3_665 ?
O6 Na2 Mn2 97.35(15) 3_665 3_665 ?
O6 Na2 Mn2 151.26(17) . 3_665 ?
O6 Na2 Mn2 121.40(17) 2_655 3_665 ?
O8 Na2 Mn2 32.94(5) . 3_665 ?
Mn2 Na2 Mn2 56.19(8) . 3_665 ?
O5 Na2 Mn2 85.1(2) 3_665 2_655 ?
O5 Na2 Mn2 31.93(16) 2_655 2_655 ?
O5 Na2 Mn2 82.00(19) . 2_655 ?
O6 Na2 Mn2 151.26(17) 3_665 2_655 ?
O6 Na2 Mn2 121.40(17) . 2_655 ?
O6 Na2 Mn2 97.35(15) 2_655 2_655 ?
O8 Na2 Mn2 32.94(5) . 2_655 ?
Mn2 Na2 Mn2 56.19(8) . 2_655 ?
Mn2 Na2 Mn2 56.19(8) 3_665 2_655 ?
Mn2 Cl2 Mn2 74.19(6) . 3_665 ?
Mn1 Cl1 Mn1 75.84(6) . 3_665 ?
C1 O1 Mn1 113.3(4) . . ?
C1 O1 Mn3 124.2(5) . . ?
Mn1 O1 Mn3 122.5(3) . . ?
C15 O2 Mn1 126.2(5) . . ?
C15 O2 Na1 123.2(5) . . ?
Mn1 O2 Na1 107.0(3) . . ?
C14 O3 C16 116.8(7) . . ?
C14 O3 Na1 117.7(5) . . ?
C16 O3 Na1 125.4(5) . . ?
C17 O4 Mn2 111.2(5) . . ?
C17 O4 Mn3 120.0(5) . . ?
Mn2 O4 Mn3 125.5(3) . . ?
C31 O5 Mn2 127.6(5) . . ?
C31 O5 Na2 122.7(5) . . ?
Mn2 O5 Na2 108.1(3) . . ?
C30 O6 C32 115.5(7) . . ?
C30 O6 Na2 117.8(5) . . ?
C32 O6 Na2 126.6(6) . . ?
Mn1 O7 Mn1 119.51(7) 2_655 . ?
Mn1 O7 Mn1 119.52(7) 2_655 3_665 ?
Mn1 O7 Mn1 119.51(7) . 3_665 ?
Mn1 O7 Na1 94.0(3) 2_655 . ?
Mn1 O7 Na1 94.0(3) . . ?
Mn1 O7 Na1 94.0(3) 3_665 . ?
Mn2 O8 Mn2 118.84(10) . 3_665 ?
Mn2 O8 Mn2 118.83(10) . 2_655 ?
Mn2 O8 Mn2 118.83(10) 3_665 2_655 ?
Mn2 O8 Na2 96.2(3) . . ?
Mn2 O8 Na2 96.2(3) 3_665 . ?
Mn2 O8 Na2 96.2(3) 2_655 . ?
C9 N1 C2 124.5(6) . . ?
C9 N1 Mn1 127.1(5) . . ?
C2 N1 Mn1 108.4(4) . . ?
C25 N2 C18 119.8(6) . . ?
C25 N2 Mn2 126.8(5) . . ?
C18 N2 Mn2 113.1(4) . . ?
O1 C1 C2 108.6(6) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 115.0(6) . . ?
N1 C2 C1 102.3(6) . . ?
C3 C2 C1 117.3(6) . . ?
N1 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C4 C3 C8 118.9(8) . . ?
C4 C3 C2 123.6(8) . . ?
C8 C3 C2 117.5(8) . . ?
C5 C4 C3 120.1(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(11) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 121.2(11) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 119.3(10) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
N1 C9 C10 124.2(7) . . ?
N1 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C11 C10 C15 120.2(7) . . ?
C11 C10 C9 118.1(7) . . ?
C15 C10 C9 121.6(7) . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 O3 124.2(7) . . ?
C13 C14 C15 121.3(7) . . ?
O3 C14 C15 114.5(7) . . ?
O2 C15 C10 123.8(7) . . ?
O2 C15 C14 118.6(7) . . ?
C10 C15 C14 117.6(7) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 109.7(6) . . ?
O4 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O4 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C19 114.2(7) . . ?
N2 C18 C17 104.8(6) . . ?
C19 C18 C17 111.9(7) . . ?
N2 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C17 C18 H18 108.6 . . ?
C24 C19 C20 119.4(10) . . ?
C24 C19 C18 121.8(10) . . ?
C20 C19 C18 118.8(10) . . ?
C19 C20 C21 119.5(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.8(12) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.6(13) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.3(11) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C26 125.3(7) . . ?
N2 C25 H25 117.4 . . ?
C26 C25 H25 117.4 . . ?
C31 C26 C27 119.7(8) . . ?
C31 C26 C25 121.9(7) . . ?
C27 C26 C25 118.4(8) . . ?
C28 C27 C26 122.1(9) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.4(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
O6 C30 C29 124.8(8) . . ?
O6 C30 C31 114.5(7) . . ?
C29 C30 C31 120.7(8) . . ?
O5 C31 C26 125.0(7) . . ?
O5 C31 C30 117.7(7) . . ?
C26 C31 C30 117.3(7) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1W O1W H1WO 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
C4W C3W H3WA 109.5 . . ?
C4W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
C4W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
N1W C4W C3W 175(3) . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
N2W C5W C6W 173(3) . . ?

_refine_diff_density_max         1.608
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.180



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mo_i06ub44_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 1536187'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C217 H233 Br16 Mn16 N21 Na4 O49'
_chemical_formula_weight         6168.79

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   16.5448(15)
_cell_length_b                   19.9112(19)
_cell_length_c                   20.663(2)
_cell_angle_alpha                114.549(4)
_cell_angle_beta                 91.914(5)
_cell_angle_gamma                90.337(4)
_cell_volume                     6186.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.67

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             3078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    3.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151527
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             50695
_reflns_number_gt                30132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_max     0.941
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0381P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         50695
_refine_ls_number_parameters     2837
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.56388(9) 0.81186(8) 0.74365(8) 0.0410(4) Uani 1 1 d . . . . .
Br2A Br 0.57669(9) 1.11390(7) 0.81844(8) 0.0377(4) Uani 1 1 d . . . . .
Br3A Br 0.84057(9) 0.97324(7) 0.87842(8) 0.0375(4) Uani 1 1 d . . . . .
Br4A Br 0.80195(15) 0.90040(11) 0.58012(12) 0.0807(7) Uani 1 1 d . . . . .
Mn1A Mn 0.70916(13) 0.87994(10) 0.81529(11) 0.0303(5) Uani 1 1 d . . . . .
Mn2A Mn 0.71811(12) 1.05906(10) 0.85248(11) 0.0288(5) Uani 1 1 d . . . . .
Mn3A Mn 0.55858(13) 0.96105(11) 0.76712(12) 0.0361(5) Uani 1 1 d . . . . .
Mn4A Mn 0.73214(15) 0.93702(12) 0.68960(12) 0.0407(6) Uani 1 1 d . . . . .
Na1A Na 0.5849(3) 0.9970(3) 0.9437(3) 0.0332(13) Uani 1 1 d . . . . .
O1A O 0.7564(6) 0.8559(5) 0.7258(5) 0.037(2) Uani 1 1 d . . . . .
O2A O 0.6711(5) 0.8964(4) 0.9036(5) 0.028(2) Uani 1 1 d . . . . .
O3A O 0.6258(6) 0.9588(5) 1.0374(5) 0.036(2) Uani 1 1 d . . . . .
O4A O 0.7648(6) 1.0425(5) 0.7648(5) 0.038(2) Uani 1 1 d . . . . .
O5A O 0.6792(5) 1.0866(4) 0.9443(5) 0.027(2) Uani 1 1 d . . . . .
O6A O 0.5656(6) 1.1161(5) 1.0353(5) 0.032(2) Uani 1 1 d . . . . .
O7A O 0.6110(6) 0.9452(5) 0.6821(5) 0.044(3) Uani 1 1 d . . . . .
O8A O 0.4964(6) 0.9713(5) 0.8433(5) 0.036(2) Uani 1 1 d . . . . .
O9A O 0.4555(6) 0.9350(5) 0.9472(5) 0.037(2) Uani 1 1 d . . . . .
O10A O 0.6614(5) 0.9680(4) 0.8151(4) 0.026(2) Uani 1 1 d . . . . .
N1A N 0.7610(7) 0.7873(5) 0.8094(6) 0.028(3) Uani 1 1 d . . . . .
N2A N 0.7865(6) 1.1506(6) 0.8868(6) 0.026(3) Uani 1 1 d . . . . .
N3A N 0.4620(9) 0.9545(6) 0.7064(7) 0.045(3) Uani 1 1 d . . . . .
C1A C 0.8119(10) 0.8038(8) 0.7094(9) 0.045(4) Uani 1 1 d . . . . .
H1A H 0.8646 0.8262 0.7326 0.054 Uiso 1 1 calc R U . . .
H1B H 0.8183 0.7809 0.6572 0.054 Uiso 1 1 calc R U . . .
C2A C 0.7870(9) 0.7464(7) 0.7336(8) 0.034(3) Uani 1 1 d . . . . .
H2A H 0.7393 0.7180 0.7034 0.040 Uiso 1 1 calc R U . . .
C3A C 0.8550(9) 0.6892(7) 0.7326(8) 0.037(4) Uani 1 1 d . . . . .
C4A C 0.9354(10) 0.7089(8) 0.7520(8) 0.042(4) Uani 1 1 d . . . . .
H4A H 0.9504 0.7598 0.7705 0.050 Uiso 1 1 calc R U . . .
C5A C 0.9926(10) 0.6606(8) 0.7462(8) 0.049(4) Uani 1 1 d . . . . .
H5A H 1.0477 0.6763 0.7569 0.059 Uiso 1 1 calc R U . . .
C6A C 0.9700(10) 0.5838(8) 0.7234(9) 0.048(4) Uani 1 1 d . . . . .
H6A H 1.0091 0.5483 0.7213 0.057 Uiso 1 1 calc R U . . .
C7A C 0.8863(8) 0.5629(7) 0.7038(7) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.8683 0.5133 0.6904 0.040 Uiso 1 1 calc R U . . .
C8A C 0.8331(9) 0.6157(7) 0.7049(7) 0.030(3) Uani 1 1 d . . . . .
H8A H 0.7796 0.6011 0.6859 0.036 Uiso 1 1 calc R U . . .
C9A C 0.7671(8) 0.7636(7) 0.8588(7) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.7940 0.7185 0.8487 0.040 Uiso 1 1 calc R U . . .
C10A C 0.7368(8) 0.8005(7) 0.9254(7) 0.027(3) Uani 1 1 d . . . . .
C11A C 0.7458(9) 0.7617(7) 0.9723(8) 0.039(4) Uani 1 1 d . . . . .
H1A1 H 0.7720 0.7156 0.9564 0.047 Uiso 1 1 calc R U . . .
C12A C 0.7158(9) 0.7933(8) 1.0394(8) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.7222 0.7693 1.0705 0.048 Uiso 1 1 calc R U . . .
C13A C 0.6794(9) 0.8544(7) 1.0601(8) 0.044(4) Uani 1 1 d . . . . .
H13A H 0.6611 0.8748 1.1074 0.052 Uiso 1 1 calc DR U . . .
C14A C 0.6642(8) 0.8944(7) 1.0187(7) 0.031(3) Uani 1 1 d . . . . .
C15A C 0.6942(9) 0.8613(7) 0.9465(7) 0.033(3) Uani 1 1 d . . . . .
C16A C 0.5997(9) 0.9974(6) 1.1068(7) 0.038(4) Uani 1 1 d . . . . .
H16A H 0.6145 0.9702 1.1355 0.046 Uiso 1 1 calc DR U . . .
H16B H 0.5409 1.0022 1.1055 0.046 Uiso 1 1 calc R U . . .
H16C H 0.6256 1.0465 1.1279 0.046 Uiso 1 1 calc R U . . .
C17A C 0.8385(10) 1.0793(9) 0.7742(10) 0.056(5) Uani 1 1 d . . . . .
H17A H 0.8532 1.0804 0.7286 0.067 Uiso 1 1 calc R U . . .
H17B H 0.8806 1.0517 0.7876 0.067 Uiso 1 1 calc R U . . .
C18A C 0.8371(9) 1.1573(7) 0.8310(8) 0.040(4) Uani 1 1 d . . . . .
H18A H 0.8934 1.1721 0.8515 0.048 Uiso 1 1 calc R U . . .
C19A C 0.8054(8) 1.2167(7) 0.8072(7) 0.027(3) Uani 1 1 d . . . . .
C20A C 0.8538(10) 1.2339(8) 0.7676(8) 0.045(4) Uani 1 1 d . . . . .
H20A H 0.9027 1.2082 0.7524 0.054 Uiso 1 1 calc R U . . .
C21A C 0.8322(10) 1.2910(9) 0.7480(9) 0.050(4) Uani 1 1 d . . . . .
H21A H 0.8651 1.3014 0.7164 0.060 Uiso 1 1 calc R U . . .
C22A C 0.7667(10) 1.3311(8) 0.7726(8) 0.048(4) Uani 1 1 d . . . . .
H22A H 0.7550 1.3719 0.7615 0.057 Uiso 1 1 calc R U . . .
C23A C 0.7168(9) 1.3123(7) 0.8141(7) 0.034(3) Uani 1 1 d . . . . .
H23A H 0.6690 1.3387 0.8319 0.041 Uiso 1 1 calc R U . . .
C24A C 0.7380(8) 1.2554(7) 0.8284(7) 0.028(3) Uani 1 1 d . . . . .
H24A H 0.7025 1.2411 0.8559 0.034 Uiso 1 1 calc R U . . .
C25A C 0.7937(8) 1.2004(7) 0.9479(8) 0.032(3) Uani 1 1 d . . . . .
H25A H 0.8371 1.2352 0.9578 0.039 Uiso 1 1 calc R U . . .
C26A C 0.7397(8) 1.2096(7) 1.0063(7) 0.032(3) Uani 1 1 d . . . . .
C27A C 0.7473(8) 1.2733(7) 1.0700(8) 0.033(3) Uani 1 1 d . . . . .
H27A H 0.7905 1.3076 1.0768 0.040 Uiso 1 1 calc R U . . .
C28A C 0.6940(9) 1.2867(8) 1.1219(9) 0.046(4) Uani 1 1 d . . . . .
H28A H 0.6982 1.3304 1.1648 0.055 Uiso 1 1 calc R U . . .
C29A C 0.6332(8) 1.2348(7) 1.1106(7) 0.027(3) Uani 1 1 d . . . . .
H29A H 0.5952 1.2449 1.1468 0.032 Uiso 1 1 calc R U . . .
C30A C 0.6237(8) 1.1689(6) 1.0504(7) 0.023(3) Uani 1 1 d . . . . .
C31A C 0.6823(7) 1.1558(6) 1.0025(7) 0.021(3) Uani 1 1 d . . . . .
C32A C 0.4927(9) 1.1430(8) 1.0724(9) 0.050(4) Uani 1 1 d . . . . .
H32A H 0.4836 1.1934 1.0772 0.075 Uiso 1 1 calc R U . . .
H32B H 0.4978 1.1429 1.1198 0.075 Uiso 1 1 calc R U . . .
H32C H 0.4469 1.1109 1.0455 0.075 Uiso 1 1 calc R U . . .
C33A C 0.5563(8) 0.9232(7) 0.6193(7) 0.032(3) Uani 1 1 d . . . . .
H33A H 0.5462 0.8691 0.5986 0.039 Uiso 1 1 calc R U . . .
H33B H 0.5808 0.9361 0.5829 0.039 Uiso 1 1 calc R U . . .
C34A C 0.4795(10) 0.9621(8) 0.6412(9) 0.048(4) Uani 1 1 d . . . . .
H34A H 0.4894 1.0156 0.6532 0.058 Uiso 1 1 calc R U . . .
C35A C 0.4213(11) 0.9329(9) 0.5815(9) 0.058(2) Uani 1 1 d . . . . .
C36A C 0.3919(11) 0.9823(9) 0.5493(9) 0.058(2) Uani 1 1 d . . . . .
H36A H 0.4060 1.0334 0.5699 0.070 Uiso 1 1 calc R U . . .
C37A C 0.3438(11) 0.9517(9) 0.4891(9) 0.058(2) Uani 1 1 d . . . . .
H37A H 0.3191 0.9844 0.4719 0.070 Uiso 1 1 calc R U . . .
C38A C 0.3288(11) 0.8813(9) 0.4532(10) 0.058(2) Uani 1 1 d . . . . .
H38A H 0.2997 0.8637 0.4086 0.070 Uiso 1 1 calc R U . . .
C39A C 0.3535(11) 0.8368(9) 0.4782(9) 0.058(2) Uani 1 1 d . . . . .
H39A H 0.3322 0.7876 0.4567 0.070 Uiso 1 1 calc R U . . .
C40A C 0.4075(11) 0.8536(9) 0.5331(9) 0.058(2) Uani 1 1 d . . . . .
H40A H 0.4359 0.8160 0.5406 0.070 Uiso 1 1 calc R U . . .
C41A C 0.3922(11) 0.9407(9) 0.7167(10) 0.057(5) Uani 1 1 d . . . . .
H41A H 0.3526 0.9318 0.6796 0.068 Uiso 1 1 calc R U . . .
C42A C 0.3643(10) 0.9369(8) 0.7867(8) 0.043(4) Uani 1 1 d . . . . .
C43A C 0.2787(11) 0.9136(9) 0.7884(10) 0.059(5) Uani 1 1 d . . . . .
H43A H 0.2402 0.9061 0.7507 0.071 Uiso 1 1 calc R U . . .
C44A C 0.2601(11) 0.9042(8) 0.8453(11) 0.055(5) Uani 1 1 d . . . . .
H44A H 0.2054 0.8919 0.8491 0.066 Uiso 1 1 calc R U . . .
C45A C 0.3160(9) 0.9110(8) 0.9023(9) 0.045(4) Uani 1 1 d . . . . .
H45A H 0.2987 0.9011 0.9409 0.054 Uiso 1 1 calc R U . . .
C46A C 0.3952(11) 0.9321(8) 0.9007(9) 0.051(4) Uani 1 1 d . . . . .
C47A C 0.4231(10) 0.9481(8) 0.8402(9) 0.047(4) Uani 1 1 d . . . . .
C48A C 0.4421(9) 0.8943(8) 0.9884(8) 0.042(4) Uani 1 1 d . . . . .
H48A H 0.4134 0.8478 0.9589 0.062 Uiso 1 1 calc R U . . .
H48B H 0.4095 0.9233 1.0290 0.062 Uiso 1 1 calc R U . . .
H48C H 0.4942 0.8837 1.0057 0.062 Uiso 1 1 calc R U . . .
Br1B Br 0.70186(9) 0.49304(8) 0.18525(8) 0.0402(4) Uani 1 1 d . . . . .
Br2B Br 0.99204(9) 0.60222(8) 0.13134(8) 0.0403(4) Uani 1 1 d . . . . .
Br3B Br 0.90836(10) 0.67179(8) 0.41128(8) 0.0433(4) Uani 1 1 d . . . . .
Br4B Br 0.57362(11) 0.88403(9) 0.22389(10) 0.0541(5) Uani 1 1 d . . . . .
Mn1B Mn 0.84307(13) 0.54408(10) 0.14637(11) 0.0301(5) Uani 1 1 d . . . . .
Mn2B Mn 0.96483(14) 0.64918(10) 0.27685(12) 0.0338(5) Uani 1 1 d . . . . .
Mn3B Mn 0.79288(14) 0.58995(11) 0.30865(12) 0.0358(5) Uani 1 1 d . . . . .
Mn4B Mn 0.79028(16) 0.72873(12) 0.24255(13) 0.0462(6) Uani 1 1 d . . . . .
Na1B Na 0.9395(3) 0.4664(2) 0.2453(3) 0.0283(12) Uani 1 1 d . . . . .
O1B O 0.7897(6) 0.6276(5) 0.1480(5) 0.043(3) Uani 1 1 d . . . . .
O2B O 0.8944(5) 0.4542(4) 0.1323(4) 0.028(2) Uani 1 1 d . . . . .
O3B O 1.0134(6) 0.3742(5) 0.1488(5) 0.033(2) Uani 1 1 d . . . . .
O4B O 0.9144(7) 0.7329(5) 0.2756(5) 0.046(3) Uani 1 1 d . . . . .
O5B O 1.0256(5) 0.5715(4) 0.2826(5) 0.031(2) Uani 1 1 d . . . . .
O6B O 1.0480(5) 0.4681(4) 0.3293(5) 0.032(2) Uani 1 1 d . . . . .
O7B O 0.7466(6) 0.6744(5) 0.3048(5) 0.036(2) Uani 1 1 d . . . . .
O8B O 0.8297(6) 0.4989(5) 0.3138(5) 0.035(2) Uani 1 1 d . . . . .
O9B O 0.8736(5) 0.3650(4) 0.2632(5) 0.024(2) Uani 1 1 d . . . . .
O10B O 0.8718(5) 0.5874(4) 0.2448(5) 0.030(2) Uani 1 1 d . . . . .
O11B O 0.7776(7) 0.8387(5) 0.3268(6) 0.056(3) Uani 1 1 d . . . . .
O12B O 0.6644(7) 0.7365(5) 0.2059(6) 0.054(3) Uani 1 1 d . . . . .
N1B N 0.8108(7) 0.5013(6) 0.0431(6) 0.028(3) Uani 1 1 d . . . . .
N2B N 0.7065(8) 0.5974(6) 0.3711(9) 0.063(5) Uani 1 1 d . . . . .
N3B N 1.0629(8) 0.7186(6) 0.3123(6) 0.043(3) Uani 1 1 d . . . . .
N4B N 0.8249(10) 0.7973(7) 0.1816(7) 0.063(4) Uani 1 1 d . . . . .
C1B C 0.7762(11) 0.6264(8) 0.0812(8) 0.047(4) Uani 1 1 d . . . . .
H1C H 0.8264 0.6407 0.0650 0.056 Uiso 1 1 calc R U . . .
H1D H 0.7339 0.6620 0.0830 0.056 Uiso 1 1 calc R U . . .
C2B C 0.7491(9) 0.5487(7) 0.0298(7) 0.033(3) Uani 1 1 d . . . . .
H2B H 0.6956 0.5375 0.0447 0.040 Uiso 1 1 calc R U . . .
C3B C 0.7390(8) 0.5408(7) -0.0485(7) 0.028(3) Uani 1 1 d . . . . .
C4B C 0.6696(10) 0.5167(7) -0.0843(8) 0.042(4) Uani 1 1 d . . . . .
H4B H 0.6272 0.5014 -0.0633 0.051 Uiso 1 1 calc R U . . .
C5B C 0.6575(10) 0.5132(8) -0.1539(8) 0.041(4) Uani 1 1 d . . . . .
H5B H 0.6067 0.4973 -0.1787 0.049 Uiso 1 1 calc R U . . .
C6B C 0.7177(10) 0.5324(7) -0.1842(8) 0.042(4) Uani 1 1 d . . . . .
H6B H 0.7105 0.5303 -0.2308 0.050 Uiso 1 1 calc R U . . .
C7B C 0.7897(10) 0.5550(7) -0.1477(9) 0.044(4) Uani 1 1 d . . . . .
H7B H 0.8331 0.5662 -0.1707 0.052 Uiso 1 1 calc R U . . .
C8B C 0.8031(10) 0.5627(7) -0.0772(8) 0.039(4) Uani 1 1 d . . . . .
H8B H 0.8527 0.5815 -0.0512 0.047 Uiso 1 1 calc R U . . .
C9B C 0.8399(9) 0.4479(7) -0.0046(8) 0.036(4) Uani 1 1 d . . . . .
H9B H 0.8211 0.4374 -0.0519 0.044 Uiso 1 1 calc R U . . .
C10B C 0.9010(8) 0.3985(6) 0.0037(7) 0.028(3) Uani 1 1 d . . . . .
C11B C 0.9359(9) 0.3438(7) -0.0539(7) 0.033(3) Uani 1 1 d . . . . .
H11B H 0.9156 0.3345 -0.1005 0.040 Uiso 1 1 calc R U . . .
C12B C 0.9983(9) 0.3027(8) -0.0467(8) 0.043(4) Uani 1 1 d . . . . .
H12B H 1.0242 0.2698 -0.0879 0.052 Uiso 1 1 calc R U . . .
C13B C 1.0249(8) 0.3079(7) 0.0205(8) 0.035(3) Uani 1 1 d . . . . .
H13B H 1.0656 0.2767 0.0254 0.042 Uiso 1 1 calc R U . . .
C14B C 0.9884(8) 0.3618(6) 0.0809(7) 0.026(3) Uani 1 1 d . . . . .
C15B C 0.9293(7) 0.4072(6) 0.0752(7) 0.020(3) Uani 1 1 d . . . . .
C16B C 1.0794(9) 0.3342(7) 0.1626(8) 0.036(4) Uani 1 1 d . . . . .
H16D H 1.0654 0.2814 0.1419 0.055 Uiso 1 1 calc R U . . .
H16E H 1.0893 0.3518 0.2141 0.055 Uiso 1 1 calc R U . . .
H16F H 1.1282 0.3423 0.1410 0.055 Uiso 1 1 calc R U . . .
C17B C 0.9707(11) 0.7899(9) 0.2687(13) 0.074(6) Uani 1 1 d . . . . .
H17C H 0.9461 0.8392 0.2895 0.089 Uiso 1 1 calc R U . . .
H17D H 0.9797 0.7771 0.2178 0.089 Uiso 1 1 calc R U . . .
C18B C 1.0522(10) 0.7916(8) 0.3082(9) 0.052(5) Uani 1 1 d . . . . .
H18B H 1.0969 0.7991 0.2803 0.063 Uiso 1 1 calc R U . . .
C19B C 1.0584(6) 0.8510(5) 0.3818(4) 0.036(4) Uani 1 1 d G . . . .
C20B C 1.1172(6) 0.9069(6) 0.4033(6) 0.067(6) Uani 1 1 d G . . . .
H20B H 1.1554 0.9082 0.3706 0.081 Uiso 1 1 calc R U . . .
C21B C 1.1201(7) 0.9610(5) 0.4728(7) 0.076(6) Uani 1 1 d G . . . .
H2B1 H 1.1603 0.9992 0.4875 0.091 Uiso 1 1 calc R U . . .
C22B C 1.0642(8) 0.9591(5) 0.5208(5) 0.066(5) Uani 1 1 d G . . . .
H22B H 1.0661 0.9960 0.5683 0.079 Uiso 1 1 calc R U . . .
C23B C 1.0053(7) 0.9032(6) 0.4993(5) 0.067(5) Uani 1 1 d G . . . .
H23B H 0.9671 0.9019 0.5321 0.080 Uiso 1 1 calc R U . . .
C24B C 1.0024(6) 0.8491(5) 0.4298(6) 0.071(6) Uani 1 1 d G . . . .
H24B H 0.9622 0.8109 0.4151 0.085 Uiso 1 1 calc R U . . .
C25B C 1.1238(10) 0.7076(7) 0.3369(9) 0.047(4) Uani 1 1 d . . . . .
H25B H 1.1636 0.7461 0.3520 0.056 Uiso 1 1 calc R U . . .
C26B C 1.1459(10) 0.6383(8) 0.3474(10) 0.051(4) Uani 1 1 d . . . . .
C27B C 1.2194(10) 0.6384(8) 0.3838(9) 0.051(4) Uani 1 1 d . . . . .
H27B H 1.2599 0.6752 0.3916 0.061 Uiso 1 1 calc R U . . .
C28B C 1.2324(10) 0.5819(8) 0.4092(9) 0.054(5) Uani 1 1 d . . . . .
H28B H 1.2779 0.5832 0.4389 0.065 Uiso 1 1 calc R U . . .
C29B C 1.1737(9) 0.5250(7) 0.3872(7) 0.036(4) Uani 1 1 d . . . . .
H29B H 1.1839 0.4847 0.3994 0.043 Uiso 1 1 calc R U . . .
C30B C 1.1053(8) 0.5223(6) 0.3511(7) 0.025(3) Uani 1 1 d . . . . .
C31B C 1.0938(9) 0.5797(7) 0.3230(9) 0.042(4) Uani 1 1 d . . . . .
C32B C 1.0515(9) 0.4234(7) 0.3660(7) 0.035(3) Uani 1 1 d . . . . .
H32D H 0.9995 0.3973 0.3600 0.053 Uiso 1 1 calc R U . . .
H32E H 1.0633 0.4539 0.4167 0.053 Uiso 1 1 calc R U . . .
H32F H 1.0943 0.3873 0.3471 0.053 Uiso 1 1 calc R U . . .
C33B C 0.6729(10) 0.6862(8) 0.3336(8) 0.044(4) Uani 1 1 d . . . . .
H33C H 0.6327 0.6533 0.2977 0.053 Uiso 1 1 calc R U . . .
H33D H 0.6578 0.7378 0.3449 0.053 Uiso 1 1 calc R U . . .
C34B C 0.6682(9) 0.6724(8) 0.4036(9) 0.045(4) Uani 1 1 d . . . . .
H34B H 0.7080 0.7071 0.4397 0.054 Uiso 1 1 calc R U . . .
C35B C 0.5968(10) 0.6758(8) 0.4368(9) 0.047(4) Uani 1 1 d . . . . .
C36B C 0.5257(10) 0.6564(8) 0.3999(10) 0.047(4) Uani 1 1 d . . . . .
H36B H 0.5266 0.6430 0.3501 0.057 Uiso 1 1 calc R U . . .
C37B C 0.4530(11) 0.6541(8) 0.4271(10) 0.058(5) Uani 1 1 d . . . . .
H37B H 0.4058 0.6354 0.3973 0.070 Uiso 1 1 calc R U . . .
C38B C 0.4505(11) 0.6815(9) 0.5036(10) 0.057(5) Uani 1 1 d . . . . .
H38B H 0.4025 0.6793 0.5266 0.068 Uiso 1 1 calc R U . . .
C39B C 0.5241(11) 0.7119(8) 0.5423(9) 0.046(4) Uani 1 1 d . . . . .
H39B H 0.5234 0.7364 0.5927 0.055 Uiso 1 1 calc R U . . .
C40B C 0.5931(12) 0.7077(9) 0.5115(10) 0.060(5) Uani 1 1 d . . . . .
H40B H 0.6412 0.7264 0.5400 0.072 Uiso 1 1 calc R U . . .
C41B C 0.6839(10) 0.5507(9) 0.3956(8) 0.049(4) Uani 1 1 d . . . . .
H41B H 0.6430 0.5645 0.4297 0.058 Uiso 1 1 calc R U . . .
C42B C 0.7205(9) 0.4735(7) 0.3717(8) 0.041(4) Uani 1 1 d . . . . .
C43B C 0.6753(9) 0.4252(8) 0.3919(8) 0.039(4) Uani 1 1 d . . . . .
H43B H 0.6316 0.4429 0.4229 0.047 Uiso 1 1 calc R U . . .
C44B C 0.6967(10) 0.3502(8) 0.3650(8) 0.047(4) Uani 1 1 d . . . . .
H44B H 0.6663 0.3152 0.3749 0.056 Uiso 1 1 calc R U . . .
C45B C 0.7667(8) 0.3293(7) 0.3217(8) 0.034(3) Uani 1 1 d . . . . .
H45B H 0.7842 0.2797 0.3049 0.041 Uiso 1 1 calc R U . . .
C46B C 0.8099(8) 0.3794(7) 0.3038(7) 0.030(3) Uani 1 1 d . . . . .
C47B C 0.7834(8) 0.4556(7) 0.3307(7) 0.026(3) Uani 1 1 d . . . . .
C48B C 0.8973(8) 0.2896(7) 0.2247(8) 0.034(3) Uani 1 1 d . . . . .
H48D H 0.8531 0.2614 0.1917 0.051 Uiso 1 1 calc R U . . .
H48E H 0.9097 0.2677 0.2584 0.051 Uiso 1 1 calc R U . . .
H48F H 0.9454 0.2885 0.1979 0.051 Uiso 1 1 calc R U . . .
C49B C 0.7887(11) 0.8561(9) 0.4012(10) 0.063(5) Uani 1 1 d . . . . .
H49A H 0.7363 0.8674 0.4238 0.095 Uiso 1 1 calc R U . . .
H49B H 0.8254 0.8991 0.4236 0.095 Uiso 1 1 calc R U . . .
H49C H 0.8120 0.8138 0.4072 0.095 Uiso 1 1 calc R U . . .
C50B C 0.8569(12) 0.8409(10) 0.1573(11) 0.073(6) Uani 1 1 d . . . . .
C51B C 0.8801(12) 0.8891(10) 0.1282(11) 0.070(6) Uani 1 1 d . . . . .
H51C H 0.8320 0.9054 0.1103 0.083 Uiso 1 1 calc R U . . .
H51D H 0.9160 0.8640 0.0890 0.083 Uiso 1 1 calc R U . . .
H51E H 0.9086 0.9320 0.1649 0.083 Uiso 1 1 calc R U . . .
Br1C Br 0.36425(8) 0.33840(7) 0.58107(7) 0.0309(3) Uani 1 1 d . . . . .
Br2C Br 0.18582(8) 0.52260(7) 0.80888(7) 0.0333(3) Uani 1 1 d . . . . .
Br3C Br 0.47563(8) 0.40828(7) 0.86213(7) 0.0334(3) Uani 1 1 d . . . . .
Br4C Br 0.04957(10) 0.13299(8) 0.78343(9) 0.0471(4) Uani 1 1 d . . . . .
Mn1C Mn 0.26122(12) 0.42848(10) 0.68646(10) 0.0250(5) Uani 1 1 d . . . . .
Mn2C Mn 0.32860(12) 0.46877(10) 0.84909(10) 0.0261(5) Uani 1 1 d . . . . .
Mn3C Mn 0.43493(12) 0.36617(10) 0.71622(10) 0.0259(5) Uani 1 1 d . . . . .
Mn4C Mn 0.25970(13) 0.28572(10) 0.74678(11) 0.0284(5) Uani 1 1 d . . . . .
Na1C Na 0.4203(3) 0.5516(3) 0.7551(3) 0.0281(12) Uani 1 1 d . . . . .
O1C O 0.2105(5) 0.3422(4) 0.6853(4) 0.028(2) Uani 1 1 d . . . . .
O2C O 0.3021(5) 0.5167(5) 0.6818(5) 0.030(2) Uani 1 1 d . . . . .
O3C O 0.3536(5) 0.6537(4) 0.7426(5) 0.034(2) Uani 1 1 d . . . . .
O4C O 0.2701(6) 0.3844(4) 0.8444(4) 0.029(2) Uani 1 1 d . . . . .
O5C O 0.3841(5) 0.5573(4) 0.8633(4) 0.025(2) Uani 1 1 d . . . . .
O6C O 0.5001(5) 0.6416(5) 0.8536(5) 0.034(2) Uani 1 1 d . . . . .
O7C O 0.3795(6) 0.2832(4) 0.7155(4) 0.031(2) Uani 1 1 d . . . . .
O8C O 0.4951(5) 0.4444(4) 0.7105(5) 0.027(2) Uani 1 1 d . . . . .
O9C O 0.5171(5) 0.5551(4) 0.6730(5) 0.033(2) Uani 1 1 d . . . . .
O10C O 0.3482(5) 0.4269(4) 0.7505(4) 0.029(2) Uani 1 1 d . . . . .
O11C O 0.2299(6) 0.1800(5) 0.6564(5) 0.044(3) Uani 1 1 d . . . . .
N1C N 0.1729(7) 0.4228(6) 0.6179(6) 0.031(3) Uani 1 1 d . . . . .
N2C N 0.3044(7) 0.5090(6) 0.9521(6) 0.034(3) Uani 1 1 d . . . . .
N3C N 0.5272(8) 0.2966(6) 0.6769(6) 0.035(3) Uani 1 1 d . . . . .
N4C N 0.2991(9) 0.2128(7) 0.8010(8) 0.055(4) Uani 1 1 d . . . . .
N5C N 0.1397(7) 0.2728(6) 0.7818(6) 0.037(3) Uani 1 1 d . . . . .
C1C C 0.1324(7) 0.3275(7) 0.6522(7) 0.024(3) Uani 1 1 d . . . . .
H1F H 0.0922 0.3574 0.6863 0.029 Uiso 1 1 calc R U . . .
H1G H 0.1177 0.2747 0.6366 0.029 Uiso 1 1 calc R U . . .
C2C C 0.1325(8) 0.3471(6) 0.5874(7) 0.028(3) Uani 1 1 d . . . . .
H2C H 0.1665 0.3114 0.5497 0.034 Uiso 1 1 calc R U . . .
C3C C 0.0475(7) 0.3461(6) 0.5570(7) 0.025(3) Uani 1 1 d . . . . .
C4C C -0.0234(9) 0.3714(7) 0.5910(8) 0.039(4) Uani 1 1 d . . . . .
H4C H -0.0197 0.3943 0.6416 0.046 Uiso 1 1 calc R U . . .
C5C C -0.0981(10) 0.3672(7) 0.5601(8) 0.045(4) Uani 1 1 d . . . . .
H5C H -0.1452 0.3790 0.5874 0.055 Uiso 1 1 calc R U . . .
C6C C -0.1030(9) 0.3446(8) 0.4855(8) 0.043(4) Uani 1 1 d . . . . .
H6C H -0.1532 0.3471 0.4629 0.051 Uiso 1 1 calc R U . . .
C7C C -0.0377(8) 0.3196(7) 0.4460(7) 0.029(3) Uani 1 1 d . . . . .
H7C H -0.0426 0.3003 0.3955 0.035 Uiso 1 1 calc R U . . .
C8C C 0.0427(8) 0.3224(6) 0.4823(7) 0.025(3) Uani 1 1 d . . . . .
H8C H 0.0901 0.3084 0.4554 0.030 Uiso 1 1 calc R U . . .
C9C C 0.1500(9) 0.4765(7) 0.6019(7) 0.034(3) Uani 1 1 d . . . . .
H9C H 0.1050 0.4665 0.5692 0.041 Uiso 1 1 calc R U . . .
C10C C 0.1851(10) 0.5485(8) 0.6283(10) 0.0523(18) Uani 1 1 d . . . . .
C11C C 0.1413(10) 0.6037(8) 0.6176(9) 0.0523(18) Uani 1 1 d . . . . .
H11C H 0.0954 0.5911 0.5857 0.063 Uiso 1 1 calc R U . . .
C12C C 0.1665(10) 0.6773(8) 0.6548(9) 0.0523(18) Uani 1 1 d . . . . .
H12C H 0.1324 0.7165 0.6575 0.063 Uiso 1 1 calc R U . . .
C13C C 0.2433(10) 0.6913(8) 0.6878(9) 0.0523(18) Uani 1 1 d . . . . .
H13C H 0.2685 0.7383 0.7002 0.063 Uiso 1 1 calc R U . . .
C14C C 0.2835(10) 0.6399(8) 0.7028(9) 0.0523(18) Uani 1 1 d . . . . .
C15C C 0.2564(10) 0.5669(8) 0.6707(9) 0.0523(18) Uani 1 1 d . . . . .
C16C C 0.3761(8) 0.7291(7) 0.7838(8) 0.039(4) Uani 1 1 d . . . . .
H16G H 0.3854 0.7534 0.7520 0.058 Uiso 1 1 calc R U . . .
H16H H 0.4258 0.7319 0.8121 0.058 Uiso 1 1 calc R U . . .
H16I H 0.3327 0.7538 0.8157 0.058 Uiso 1 1 calc R U . . .
C17C C 0.2614(9) 0.3829(7) 0.9106(8) 0.036(4) Uani 1 1 d . . . . .
H17E H 0.3121 0.3669 0.9261 0.043 Uiso 1 1 calc R U . . .
H17F H 0.2173 0.3478 0.9078 0.043 Uiso 1 1 calc R U . . .
C18C C 0.2415(8) 0.4606(7) 0.9630(7) 0.027(3) Uani 1 1 d . . . . .
H18C H 0.1867 0.4736 0.9505 0.032 Uiso 1 1 calc R U . . .
C19C C 0.2436(5) 0.4673(5) 1.0403(3) 0.029(3) Uani 1 1 d G . . . .
C20C C 0.1736(4) 0.4904(5) 1.0780(4) 0.041(4) Uani 1 1 d G . . . .
H20C H 0.1276 0.5025 1.0565 0.049 Uiso 1 1 calc R U . . .
C21C C 0.1707(5) 0.4956(5) 1.1471(4) 0.037(4) Uani 1 1 d G . . . .
H21C H 0.1228 0.5114 1.1729 0.044 Uiso 1 1 calc R U . . .
C22C C 0.2380(6) 0.4778(5) 1.1785(3) 0.034(3) Uani 1 1 d G . . . .
H22C H 0.2360 0.4814 1.2257 0.041 Uiso 1 1 calc R U . . .
C23C C 0.3081(5) 0.4548(5) 1.1408(4) 0.035(4) Uani 1 1 d G . . . .
H23C H 0.3540 0.4426 1.1623 0.042 Uiso 1 1 calc R U . . .
C24C C 0.3109(4) 0.4495(5) 1.0717(4) 0.030(3) Uani 1 1 d G . . . .
H24C H 0.3588 0.4337 1.0459 0.036 Uiso 1 1 calc R U . . .
C25C C 0.3341(8) 0.5686(7) 1.0034(7) 0.029(3) Uani 1 1 d . . . . .
H25C H 0.3168 0.5809 1.0503 0.034 Uiso 1 1 calc R U . . .
C26C C 0.3927(8) 0.6178(6) 0.9925(7) 0.028(3) Uani 1 1 d . . . . .
C27C C 0.4289(8) 0.6757(7) 1.0537(7) 0.033(3) Uani 1 1 d . . . . .
H27C H 0.4117 0.6815 1.0991 0.040 Uiso 1 1 calc R U . . .
C28C C 0.4852(9) 0.7220(7) 1.0513(8) 0.040(4) Uani 1 1 d . . . . .
H28C H 0.5056 0.7621 1.0932 0.048 Uiso 1 1 calc R U . . .
C29C C 0.5149(8) 0.7087(7) 0.9806(7) 0.031(3) Uani 1 1 d . . . . .
H29C H 0.5591 0.7371 0.9764 0.037 Uiso 1 1 calc R U . . .
C30C C 0.4780(9) 0.6549(7) 0.9208(7) 0.032(3) Uani 1 1 d . . . . .
C31C C 0.4175(8) 0.6064(7) 0.9251(7) 0.029(3) Uani 1 1 d . . . . .
C32C C 0.5695(8) 0.6773(7) 0.8440(8) 0.040(4) Uani 1 1 d . . . . .
H32G H 0.5839 0.6542 0.7939 0.060 Uiso 1 1 calc R U . . .
H32H H 0.6146 0.6731 0.8740 0.060 Uiso 1 1 calc R U . . .
H32I H 0.5584 0.7296 0.8574 0.060 Uiso 1 1 calc R U . . .
C33C C 0.4220(8) 0.2169(7) 0.6746(8) 0.032(3) Uani 1 1 d . . . . .
H33E H 0.4069 0.2005 0.6235 0.039 Uiso 1 1 calc R U . . .
H33F H 0.4053 0.1773 0.6889 0.039 Uiso 1 1 calc R U . . .
C34C C 0.5128(9) 0.2281(7) 0.6850(8) 0.034(3) Uani 1 1 d . . . . .
H34C H 0.5290 0.2360 0.7348 0.041 Uiso 1 1 calc R U . . .
C35C C 0.5563(9) 0.1622(7) 0.6335(8) 0.037(4) Uani 1 1 d . . . . .
C36C C 0.6221(10) 0.1336(8) 0.6558(9) 0.045(4) Uani 1 1 d . . . . .
H36C H 0.6363 0.1555 0.7053 0.055 Uiso 1 1 calc R U . . .
C37C C 0.6676(11) 0.0783(9) 0.6145(10) 0.054(5) Uani 1 1 d . . . . .
H37C H 0.7132 0.0627 0.6334 0.065 Uiso 1 1 calc R U . . .
C38C C 0.6457(11) 0.0456(9) 0.5446(11) 0.059(5) Uani 1 1 d . . . . .
H38C H 0.6753 0.0045 0.5141 0.070 Uiso 1 1 calc R U . . .
C39C C 0.5788(10) 0.0708(9) 0.5146(9) 0.053(4) Uani 1 1 d . . . . .
H39C H 0.5647 0.0480 0.4651 0.064 Uiso 1 1 calc R U . . .
C40C C 0.5365(9) 0.1292(7) 0.5606(8) 0.036(4) Uani 1 1 d . . . . .
H40C H 0.4926 0.1476 0.5424 0.043 Uiso 1 1 calc R U . . .
C41C C 0.5884(9) 0.3088(7) 0.6523(7) 0.029(3) Uani 1 1 d . . . . .
H41C H 0.6275 0.2711 0.6378 0.035 Uiso 1 1 calc R U . . .
C42C C 0.6075(7) 0.3760(6) 0.6429(6) 0.020(3) Uani 1 1 d . . . . .
C43C C 0.6737(10) 0.3758(9) 0.5973(10) 0.056(5) Uani 1 1 d . . . . .
H43C H 0.7055 0.3329 0.5775 0.067 Uiso 1 1 calc R U . . .
C44C C 0.6910(10) 0.4339(8) 0.5824(9) 0.047(4) Uani 1 1 d . . . . .
H44C H 0.7365 0.4349 0.5559 0.056 Uiso 1 1 calc R U . . .
C45C C 0.6380(8) 0.4925(7) 0.6084(8) 0.041(4) Uani 1 1 d . . . . .
H45C H 0.6494 0.5329 0.5968 0.049 Uiso 1 1 calc DR U . . .
C46C C 0.5729(8) 0.4994(7) 0.6475(7) 0.031(3) Uani 1 1 d . . . . .
C47C C 0.5562(9) 0.4375(7) 0.6699(8) 0.035(4) Uani 1 1 d . . . . .
C48C C 0.5217(9) 0.6087(7) 0.6473(9) 0.049(4) Uani 1 1 d . . . . .
H48G H 0.4848 0.5954 0.6055 0.059 Uiso 1 1 calc R U . . .
H48H H 0.5772 0.6125 0.6338 0.059 Uiso 1 1 calc DR U . . .
H48I H 0.5062 0.6562 0.6843 0.059 Uiso 1 1 calc R U . . .
C49C C 0.3339(15) 0.1835(12) 0.8332(12) 0.087(7) Uani 1 1 d . . . . .
C50C C 0.3703(13) 0.1376(11) 0.8723(14) 0.093(8) Uani 1 1 d . . . . .
H50G H 0.4197 0.1624 0.8994 0.140 Uiso 1 1 calc R U . . .
H50H H 0.3832 0.0881 0.8371 0.140 Uiso 1 1 calc R U . . .
H50I H 0.3309 0.1334 0.9048 0.140 Uiso 1 1 calc R U . . .
C51C C 0.0827(11) 0.3295(11) 0.8096(12) 0.074(6) Uani 1 1 d . . . . .
C52C C 0.0588(12) 0.4207(9) 0.8404(10) 0.070(6) Uani 1 1 d . . . . .
H52G H 0.0915 0.4446 0.8168 0.104 Uiso 1 1 calc R U . . .
H52H H 0.0700 0.4450 0.8919 0.104 Uiso 1 1 calc R U . . .
H52I H 0.0013 0.4249 0.8300 0.104 Uiso 1 1 calc R U . . .
C53C C 0.2353(11) 0.1652(8) 0.5830(8) 0.053(4) Uani 1 1 d . . . . .
H53G H 0.2781 0.1297 0.5621 0.079 Uiso 1 1 calc R U . . .
H53H H 0.2479 0.2112 0.5785 0.079 Uiso 1 1 calc R U . . .
H53I H 0.1835 0.1446 0.5579 0.079 Uiso 1 1 calc R U . . .
Br1D Br 0.09112(8) -0.07967(7) 0.21617(8) 0.0335(3) Uani 1 1 d . . . . .
Br2D Br 0.09442(8) 0.22348(7) 0.28342(7) 0.0314(3) Uani 1 1 d . . . . .
Br3D Br 0.33937(8) 0.04848(7) 0.12653(8) 0.0335(3) Uani 1 1 d . . . . .
Br4D Br 0.36879(10) 0.10330(9) 0.43190(9) 0.0505(4) Uani 1 1 d . . . . .
Mn1D Mn 0.22748(12) -0.02356(10) 0.17404(10) 0.0244(4) Uani 1 1 d . . . . .
Mn2D Mn 0.07970(12) 0.07492(10) 0.25796(11) 0.0259(5) Uani 1 1 d . . . . .
Mn3D Mn 0.22504(12) 0.14828(10) 0.19921(10) 0.0246(4) Uani 1 1 d . . . . .
Mn4D Mn 0.26356(12) 0.11220(10) 0.34558(11) 0.0268(5) Uani 1 1 d . . . . .
Na1D Na 0.0838(3) 0.0293(3) 0.0776(3) 0.0301(12) Uani 1 1 d . . . . .
N1D N 0.2869(6) -0.1167(5) 0.1472(5) 0.019(2) Uani 1 1 d . . . . .
N2D N -0.0108(8) 0.0792(6) 0.3164(7) 0.042(3) Uani 1 1 d . . . . .
N3D N 0.2800(7) 0.2395(5) 0.2033(6) 0.028(3) Uani 1 1 d . . . . .
O1D O 0.2850(5) 0.0033(4) 0.2615(4) 0.024(2) Uani 1 1 d . . . . .
O2D O 0.1730(5) -0.0604(4) 0.0826(4) 0.025(2) Uani 1 1 d . . . . .
O3D O 0.0626(6) -0.0979(5) -0.0202(5) 0.040(3) Uani 1 1 d . . . . .
O4D O 0.1413(5) 0.0906(4) 0.3423(4) 0.027(2) Uani 1 1 d . . . . .
O5D O 0.0073(6) 0.0602(5) 0.1795(5) 0.037(2) Uani 1 1 d . . . . .
O6D O -0.0444(5) 0.0877(4) 0.0723(5) 0.033(2) Uani 1 1 d . . . . .
O7D O 0.2869(6) 0.1696(5) 0.2840(5) 0.033(2) Uani 1 1 d . . . . .
O8D O 0.1728(5) 0.1338(4) 0.1129(4) 0.0222(19) Uani 1 1 d . . . . .
O9D O 0.1132(6) 0.0635(4) -0.0210(5) 0.031(2) Uani 1 1 d . . . . .
O10D O 0.1723(5) 0.0666(4) 0.2036(5) 0.028(2) Uani 1 1 d . . . . .
C1D C 0.3011(8) -0.0592(7) 0.2751(7) 0.030(3) Uani 1 1 d . . . . .
H1DE H 0.2507 -0.0765 0.2883 0.036 Uiso 1 1 calc R U . . .
H1DF H 0.3408 -0.0455 0.3157 0.036 Uiso 1 1 calc R U . . .
C2D C 0.3330(8) -0.1185(6) 0.2131(7) 0.025(3) Uani 1 1 d . . . . .
H2D H 0.3912 -0.1064 0.2104 0.030 Uiso 1 1 calc R U . . .
C3D C 0.3289(9) -0.1947(7) 0.2157(7) 0.037(4) Uani 1 1 d . . . . .
C4D C 0.3908(9) -0.2185(8) 0.2413(7) 0.037(4) Uani 1 1 d . . . . .
H4D H 0.4413 -0.1925 0.2538 0.045 Uiso 1 1 calc R U . . .
C5D C 0.3776(10) -0.2884(8) 0.2497(8) 0.044(4) Uani 1 1 d . . . . .
H5D H 0.4189 -0.3047 0.2725 0.053 Uiso 1 1 calc R U . . .
C6D C 0.3105(11) -0.3284(8) 0.2266(9) 0.052(4) Uani 1 1 d . . . . .
H6D H 0.3048 -0.3742 0.2304 0.063 Uiso 1 1 calc R U . . .
C7D C 0.2484(10) -0.3031(8) 0.1966(8) 0.044(4) Uani 1 1 d . . . . .
H7D H 0.2011 -0.3329 0.1774 0.053 Uiso 1 1 calc R U . . .
C8D C 0.2544(8) -0.2362(7) 0.1945(7) 0.033(3) Uani 1 1 d . . . . .
H8D H 0.2092 -0.2169 0.1789 0.039 Uiso 1 1 calc R U . . .
C9D C 0.2920(8) -0.1688(7) 0.0870(7) 0.029(3) Uani 1 1 d . . . . .
H9D H 0.3310 -0.2056 0.0808 0.034 Uiso 1 1 calc R U . . .
C10D C 0.2401(8) -0.1754(7) 0.0255(7) 0.029(3) Uani 1 1 d . . . . .
C11D C 0.2490(9) -0.2421(8) -0.0395(7) 0.037(4) Uani 1 1 d . . . . .
H11D H 0.2924 -0.2743 -0.0432 0.044 Uiso 1 1 calc R U . . .
C13D C 0.1316(10) -0.2079(8) -0.0880(7) 0.041(4) Uani 1 1 d . . . . .
H13D H 0.0944 -0.2202 -0.1275 0.050 Uiso 1 1 calc R U . . .
C14D C 0.1196(9) -0.1424(8) -0.0286(8) 0.038(4) Uani 1 1 d . . . . .
C15D C 0.1818(8) -0.1244(6) 0.0296(7) 0.024(3) Uani 1 1 d . . . . .
C16D C -0.0101(8) -0.1229(7) -0.0580(8) 0.036(4) Uani 1 1 d . . . . .
H16J H -0.0059 -0.1750 -0.0908 0.043 Uiso 1 1 calc R U . . .
H16K H -0.0229 -0.0937 -0.0851 0.043 Uiso 1 1 calc R U . . .
H16L H -0.0531 -0.1176 -0.0248 0.043 Uiso 1 1 calc R U . . .
C17D C 0.0949(8) 0.1129(7) 0.4059(7) 0.030(3) Uani 1 1 d . . . . .
H17G H 0.0854 0.1666 0.4260 0.036 Uiso 1 1 calc R U . . .
H17H H 0.1240 0.1011 0.4425 0.036 Uiso 1 1 calc R U . . .
C18D C 0.0138(9) 0.0687(7) 0.3823(8) 0.037(4) Uani 1 1 d . . . . .
H18D H 0.0266 0.0154 0.3669 0.044 Uiso 1 1 calc R U . . .
C19D C -0.0400(8) 0.0887(6) 0.4421(8) 0.031(3) Uani 1 1 d . . . . .
C20D C -0.0815(10) 0.0339(7) 0.4557(9) 0.046(4) Uani 1 1 d . . . . .
H19D H -0.0735 -0.0167 0.4258 0.055 Uiso 1 1 calc R U . . .
C21D C -0.1345(10) 0.0522(9) 0.5126(9) 0.054(4) Uani 1 1 d . . . . .
H21D H -0.1587 0.0146 0.5229 0.064 Uiso 1 1 calc R U . . .
C22D C -0.1493(11) 0.1198(9) 0.5499(10) 0.062(5) Uani 1 1 d . . . . .
H22D H -0.1863 0.1319 0.5871 0.075 Uiso 1 1 calc R U . . .
C23D C -0.1127(13) 0.1772(10) 0.5376(12) 0.080(7) Uani 1 1 d . . . . .
H23D H -0.1211 0.2274 0.5684 0.096 Uiso 1 1 calc R U . . .
C24D C -0.0690(13) 0.1608(10) 0.4853(12) 0.080(7) Uani 1 1 d . . . . .
H24D H -0.0535 0.1998 0.4729 0.096 Uiso 1 1 calc R U . . .
C25D C -0.0866(9) 0.0886(7) 0.3037(9) 0.042(4) Uani 1 1 d . . . . .
H25D H -0.1244 0.0916 0.3384 0.050 Uiso 1 1 calc R U . . .
C26D C -0.1153(8) 0.0944(7) 0.2420(8) 0.033(3) Uani 1 1 d . . . . .
C27D C -0.1964(11) 0.1120(9) 0.2376(11) 0.065(6) Uani 1 1 d . . . . .
H27D H -0.2317 0.1175 0.2747 0.078 Uiso 1 1 calc R U . . .
C28D C -0.2261(11) 0.1219(9) 0.1724(11) 0.058(5) Uani 1 1 d . . . . .
H28D H -0.2798 0.1378 0.1702 0.070 Uiso 1 1 calc R U . . .
C29D C -0.1830(8) 0.1099(7) 0.1231(8) 0.031(3) Uani 1 1 d . . . . .
H29D H -0.2054 0.1110 0.0806 0.038 Uiso 1 1 calc R U . . .
C30D C -0.0966(10) 0.0937(7) 0.1265(9) 0.044(4) Uani 1 1 d . . . . .
C31D C -0.0678(8) 0.0812(7) 0.1818(7) 0.028(3) Uani 1 1 d . . . . .
C32D C -0.0603(9) 0.1284(7) 0.0311(7) 0.035(3) Uani 1 1 d . . . . .
H32J H -0.0151 0.1235 0.0001 0.052 Uiso 1 1 calc R U . . .
H32K H -0.0666 0.1806 0.0628 0.052 Uiso 1 1 calc R U . . .
H32L H -0.1101 0.1093 0.0019 0.052 Uiso 1 1 calc R U . . .
C33D C 0.3510(8) 0.2238(6) 0.2996(7) 0.022(3) Uani 1 1 d . . . . .
H33G H 0.3999 0.2004 0.2740 0.027 Uiso 1 1 calc R U . . .
H33H H 0.3648 0.2467 0.3514 0.027 Uiso 1 1 calc R U . . .
C34D C 0.3202(7) 0.2820(6) 0.2750(7) 0.026(3) Uani 1 1 d . . . . .
H34D H 0.2764 0.3086 0.3076 0.031 Uiso 1 1 calc R U . . .
C35D C 0.3790(10) 0.3380(7) 0.2782(7) 0.037(4) Uani 1 1 d . . . . .
C36D C 0.4618(11) 0.3195(8) 0.2567(8) 0.049(4) Uani 1 1 d . . . . .
H36D H 0.4779 0.2695 0.2399 0.058 Uiso 1 1 calc R U . . .
C37D C 0.5175(9) 0.3736(7) 0.2606(8) 0.042(4) Uani 1 1 d . . . . .
H37D H 0.5719 0.3613 0.2479 0.051 Uiso 1 1 calc R U . . .
C38D C 0.4918(9) 0.4475(8) 0.2838(8) 0.038(4) Uani 1 1 d . . . . .
H38D H 0.5298 0.4850 0.2876 0.046 Uiso 1 1 calc R U . . .
C39D C 0.4196(10) 0.4644(8) 0.2995(9) 0.048(4) Uani 1 1 d . . . . .
H39D H 0.4040 0.5139 0.3118 0.057 Uiso 1 1 calc R U . . .
C40D C 0.3601(9) 0.4121(7) 0.2995(8) 0.034(3) Uani 1 1 d . . . . .
H40D H 0.3072 0.4280 0.3143 0.040 Uiso 1 1 calc R U . . .
C41D C 0.2834(8) 0.2578(7) 0.1530(8) 0.031(3) Uani 1 1 d . . . . .
H41D H 0.3170 0.2995 0.1609 0.037 Uiso 1 1 calc R U . . .
C42D C 0.2425(8) 0.2235(6) 0.0838(7) 0.028(3) Uani 1 1 d . . . . .
C43D C 0.2557(9) 0.2535(8) 0.0351(8) 0.043(4) Uani 1 1 d . . . . .
H43D H 0.2912 0.2950 0.0471 0.051 Uiso 1 1 calc R U . . .
C44D C 0.2149(10) 0.2206(8) -0.0341(8) 0.047(4) Uani 1 1 d . . . . .
H44D H 0.2197 0.2431 -0.0663 0.057 Uiso 1 1 calc R U . . .
C45D C 0.1701(10) 0.1583(8) -0.0531(9) 0.046(4) Uani 1 1 d . . . . .
H45D H 0.1468 0.1343 -0.0999 0.055 Uiso 1 1 calc R U . . .
C46D C 0.1581(8) 0.1292(7) -0.0027(7) 0.029(3) Uani 1 1 d . . . . .
C47D C 0.1906(8) 0.1602(6) 0.0650(7) 0.027(3) Uani 1 1 d . . . . .
C48D C 0.0775(10) 0.0253(8) -0.0916(8) 0.048(4) Uani 1 1 d . . . . .
H48J H 0.1201 0.0118 -0.1264 0.072 Uiso 1 1 calc R U . . .
H48K H 0.0392 0.0576 -0.1014 0.072 Uiso 1 1 calc R U . . .
H48L H 0.0490 -0.0194 -0.0951 0.072 Uiso 1 1 calc R U . . .
C49D C 0.1948(9) -0.2576(8) -0.0944(8) 0.037(4) Uani 1 1 d . . . . .
H49D H 0.1991 -0.3013 -0.1368 0.044 Uiso 1 1 calc R U . . .
O1W O 0.7246(7) -0.0327(5) 0.2935(6) 0.043(3) Uani 1 1 d . . . . .
C1W C 0.0403(11) 0.8855(10) 0.7332(11) 0.058(5) Uani 1 1 d . . . . .
N1W N 0.0721(10) 0.8503(8) 0.7551(9) 0.072(5) Uani 1 1 d . . . . .
O2W O 0.5771(9) 0.5960(7) 0.1605(8) 0.090(5) Uani 1 1 d . . . . .
C2W C -0.0050(13) 0.9261(10) 0.6987(12) 0.087(7) Uani 1 1 d . . . . .
H2WA H 0.0155 0.9136 0.6512 0.131 Uiso 1 1 calc R U . . .
H2WB H 0.0021 0.9793 0.7276 0.131 Uiso 1 1 calc R U . . .
H2WC H -0.0625 0.9124 0.6945 0.131 Uiso 1 1 calc R U . . .
N2W N -0.0588(11) 0.7088(9) -0.0359(12) 0.096(7) Uani 1 1 d . . . . .
O3W O 0.5999(10) 0.8883(8) 0.3825(8) 0.083(5) Uani 1 1 d . . . . .
C3W C -0.0036(15) 0.7176(11) 0.0102(13) 0.080(6) Uani 1 1 d . . . . .
N3W N 0.5843(10) 0.1630(9) 0.2569(8) 0.067(5) Uani 1 1 d . . . . .
O4W O 0.1963(6) 0.0541(4) 0.7217(5) 0.0343(19) Uani 1 1 d . . . . .
C4W C 0.0683(9) 0.7248(7) 0.0481(8) 0.0343(19) Uani 1 1 d . . . . .
H4WA H 0.1078 0.7522 0.0335 0.041 Uiso 1 1 calc R U . . .
H4WB H 0.0889 0.6757 0.0388 0.041 Uiso 1 1 calc R U . . .
H4WC H 0.0595 0.7517 0.0991 0.041 Uiso 1 1 calc R U . . .
N4W N 0.7539(9) 0.6152(8) 0.5527(7) 0.048(3) Uani 1 1 d . . . . .
C5W C 0.5479(10) 0.1247(8) 0.2655(8) 0.041(4) Uani 1 1 d . . . . .
N5W N 0.4556(12) 0.3235(11) 1.0556(12) 0.092(6) Uani 1 1 d . . . . .
O5W O 0.2443(5) 0.2290(4) 0.4336(4) 0.032(2) Uani 1 1 d . . . . .
C6W C 0.4988(13) 0.0711(10) 0.2756(10) 0.073(6) Uani 1 1 d . . . . .
H6WA H 0.4539 0.0554 0.2400 0.087 Uiso 1 1 calc R U . . .
H6WB H 0.4773 0.0927 0.3234 0.087 Uiso 1 1 calc R U . . .
H6WC H 0.5314 0.0283 0.2702 0.087 Uiso 1 1 calc R U . . .
N6W N 0.2491(8) 0.3860(7) 0.4441(6) 0.042(3) Uani 1 1 d . . . . .
O6W O 0.5277(9) 0.2586(8) 0.4483(7) 0.084(4) Uani 1 1 d . . . . .
C7W C 0.8083(12) 0.5832(11) 0.5343(9) 0.059(5) Uani 1 1 d . . . . .
C8W C 0.8844(13) 0.5455(11) 0.5064(11) 0.080(6) Uani 1 1 d . . . . .
H8WA H 0.8758 0.4920 0.4889 0.119 Uiso 1 1 calc R U . . .
H8WB H 0.9265 0.5621 0.5445 0.119 Uiso 1 1 calc R U . . .
H8WC H 0.9012 0.5575 0.4673 0.119 Uiso 1 1 calc R U . . .
C9W C 0.5042(13) 0.3211(10) 1.0244(12) 0.059(5) Uani 1 1 d . . . . .
C10W C 0.5719(12) 0.3215(11) 0.9792(10) 0.072(6) Uani 1 1 d . . . . .
H10A H 0.5847 0.2706 0.9476 0.108 Uiso 1 1 calc R U . . .
H10B H 0.6196 0.3458 1.0096 0.108 Uiso 1 1 calc R U . . .
H10C H 0.5561 0.3484 0.9505 0.108 Uiso 1 1 calc R U . . .
C11W C 0.2979(10) 0.4276(8) 0.4734(8) 0.042(4) Uani 1 1 d . . . . .
C12W C 0.3576(10) 0.4884(9) 0.5163(9) 0.053(4) Uani 1 1 d . . . . .
H12E H 0.4092 0.4794 0.4925 0.080 Uiso 1 1 calc R U . . .
H12F H 0.3658 0.4894 0.5639 0.080 Uiso 1 1 calc R U . . .
H12G H 0.3366 0.5358 0.5204 0.080 Uiso 1 1 calc R U . . .
C13W C 0.7145(12) 0.0228(14) 0.3561(13) 0.091(8) Uani 1 1 d . . . . .
H13W H 0.7021 0.0676 0.3493 0.109 Uiso 1 1 calc R U . . .
H13Y H 0.7642 0.0312 0.3858 0.109 Uiso 1 1 calc R U . . .
H13Z H 0.6697 0.0108 0.3796 0.109 Uiso 1 1 calc R U . . .
C14W C 0.5003(12) 0.5402(10) 0.1375(14) 0.109(10) Uani 1 1 d . . . . .
H14M H 0.4637 0.5520 0.1055 0.163 Uiso 1 1 calc R U . . .
H14N H 0.4717 0.5451 0.1800 0.163 Uiso 1 1 calc R U . . .
H14O H 0.5186 0.4894 0.1128 0.163 Uiso 1 1 calc R U . . .
C15W C 0.5417(16) 0.8699(10) 0.4006(12) 0.086(7) Uani 1 1 d . . . . .
H15A H 0.5444 0.8173 0.3902 0.103 Uiso 1 1 calc R U . . .
H15B H 0.4946 0.8782 0.3749 0.103 Uiso 1 1 calc R U . . .
H15C H 0.5366 0.8986 0.4519 0.103 Uiso 1 1 calc R U . . .
C16W C 0.1671(11) 0.0685(9) 0.6616(9) 0.060(5) Uani 1 1 d . . . . .
H16M H 0.1773 0.0257 0.6171 0.089 Uiso 1 1 calc R U . . .
H16N H 0.1955 0.1121 0.6621 0.089 Uiso 1 1 calc R U . . .
H16O H 0.1089 0.0774 0.6650 0.089 Uiso 1 1 calc R U . . .
C17W C 0.5089(10) 0.3396(11) 0.4493(9) 0.066(6) Uani 1 1 d . . . . .
H17M H 0.5599 0.3644 0.4483 0.099 Uiso 1 1 calc R U . . .
H17N H 0.4810 0.3696 0.4928 0.099 Uiso 1 1 calc R U . . .
H17O H 0.4745 0.3334 0.4076 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1A Mn1A 2.804(3) . ?
Br1A Mn3A 2.807(2) . ?
Br2A Mn2A 2.778(3) . ?
Br2A Mn3A 2.786(2) . ?
Br3A Mn1A 2.762(2) . ?
Br3A Mn2A 2.836(2) . ?
Br4A Mn4A 2.408(3) . ?
Mn1A O2A 1.849(9) . ?
Mn1A O1A 1.905(10) . ?
Mn1A O10A 1.928(8) . ?
Mn1A N1A 1.998(10) . ?
Mn1A Na1A 3.462(6) . ?
Mn2A O10A 1.880(8) . ?
Mn2A O5A 1.881(9) . ?
Mn2A O4A 1.895(10) . ?
Mn2A N2A 1.988(10) . ?
Mn2A Na1A 3.481(6) . ?
Mn3A O8A 1.850(10) . ?
Mn3A O7A 1.893(10) . ?
Mn3A O10A 1.915(9) . ?
Mn3A N3A 1.967(14) . ?
Mn3A Na1A 3.425(6) . ?
Mn4A O7A 2.017(11) . ?
Mn4A O1A 2.079(9) . ?
Mn4A O4A 2.082(9) . ?
Na1A O2A 2.338(9) . ?
Na1A O5A 2.359(9) . ?
Na1A O8A 2.369(11) . ?
Na1A O6A 2.372(10) . ?
Na1A O3A 2.434(11) . ?
Na1A O9A 2.483(11) . ?
Na1A O10A 2.820(10) . ?
O1A C1A 1.331(16) . ?
O2A C15A 1.383(15) . ?
O3A C14A 1.346(15) . ?
O3A C16A 1.400(16) . ?
O4A C17A 1.383(18) . ?
O5A C31A 1.401(14) . ?
O6A C30A 1.350(15) . ?
O6A C32A 1.434(17) . ?
O7A C33A 1.463(16) . ?
O8A C47A 1.286(18) . ?
O9A C46A 1.346(19) . ?
O9A C48A 1.419(17) . ?
N1A C9A 1.291(16) . ?
N1A C2A 1.513(17) . ?
N2A C25A 1.241(16) . ?
N2A C18A 1.498(18) . ?
N3A C41A 1.231(19) . ?
N3A C34A 1.46(2) . ?
C1A C2A 1.488(19) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A C3A 1.601(19) . ?
C2A H2A 1.0000 . ?
C3A C8A 1.371(18) . ?
C3A C4A 1.38(2) . ?
C4A C5A 1.33(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.44(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.44(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.370(18) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.377(18) . ?
C9A H9A 0.9500 . ?
C10A C15A 1.321(17) . ?
C10A C11A 1.475(18) . ?
C11A C12A 1.37(2) . ?
C11A H1A1 0.9500 . ?
C12A C13A 1.273(17) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.409(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.463(19) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.51(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.544(19) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.31(2) . ?
C19A C24A 1.339(18) . ?
C20A C21A 1.40(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.34(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.37(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.330(18) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.475(19) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.399(18) . ?
C26A C31A 1.404(17) . ?
C27A C28A 1.35(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(19) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.385(17) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.357(17) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.47(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.45(2) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.47(2) . ?
C35A C40A 1.49(2) . ?
C36A C37A 1.36(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.30(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.26(2) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.34(2) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.56(2) . ?
C41A H41A 0.9500 . ?
C42A C47A 1.39(2) . ?
C42A C43A 1.49(2) . ?
C43A C44A 1.31(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.43(2) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.38(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.50(2) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Br1B Mn1B 2.813(3) . ?
Br1B Mn3B 2.848(3) . ?
Br2B Mn1B 2.798(3) . ?
Br2B Mn2B 2.806(3) . ?
Br3B Mn3B 2.761(3) . ?
Br3B Mn2B 2.816(3) . ?
Mn1B O1B 1.875(9) . ?
Mn1B O10B 1.893(9) . ?
Mn1B O2B 1.900(8) . ?
Mn1B N1B 1.993(11) . ?
Mn1B Mn3B 3.228(3) . ?
Mn1B Na1B 3.399(5) . ?
Mn2B O4B 1.878(10) . ?
Mn2B O10B 1.884(9) . ?
Mn2B O5B 1.891(9) . ?
Mn2B N3B 2.033(13) . ?
Mn2B Na1B 3.441(5) . ?
Mn3B O10B 1.873(9) . ?
Mn3B O7B 1.881(9) . ?
Mn3B N2B 1.922(17) . ?
Mn3B O8B 1.959(9) . ?
Mn3B Na1B 3.355(5) . ?
Mn4B O4B 2.133(11) . ?
Mn4B O7B 2.136(10) . ?
Mn4B O1B 2.145(9) . ?
Mn4B O11B 2.175(10) . ?
Mn4B O12B 2.220(11) . ?
Mn4B N4B 2.291(15) . ?
Na1B O8B 2.270(11) . ?
Na1B O2B 2.341(10) . ?
Na1B O5B 2.359(9) . ?
Na1B O3B 2.446(10) . ?
Na1B O6B 2.447(10) . ?
Na1B O9B 2.453(9) . ?
Na1B O10B 2.667(9) . ?
O1B C1B 1.381(17) . ?
O2B C15B 1.317(14) . ?
O3B C14B 1.369(15) . ?
O3B C16B 1.443(15) . ?
O4B C17B 1.518(18) . ?
O5B C31B 1.349(16) . ?
O6B C30B 1.350(15) . ?
O6B C32B 1.388(14) . ?
O7B C33B 1.353(18) . ?
O8B C47B 1.308(15) . ?
O9B C46B 1.325(16) . ?
O9B C48B 1.441(14) . ?
O11B C49B 1.43(2) . ?
N1B C9B 1.226(17) . ?
N1B C2B 1.488(16) . ?
N2B C41B 1.29(2) . ?
N2B C34B 1.513(18) . ?
N3B C25B 1.176(18) . ?
N3B C18B 1.501(18) . ?
N4B C50B 1.29(3) . ?
C1B C2B 1.523(19) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B C3B 1.562(18) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.318(19) . ?
C3B C8B 1.385(19) . ?
C4B C5B 1.42(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.33(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.36(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.41(2) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.469(18) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.383(18) . ?
C10B C15B 1.475(17) . ?
C11B C12B 1.36(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.40(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.421(18) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(17) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.54(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.489(17) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H2B1 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.53(2) . ?
C25B H25B 0.9500 . ?
C26B C31B 1.35(2) . ?
C26B C27B 1.41(2) . ?
C27B C28B 1.44(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.40(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.323(18) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.492(17) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.58(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.37(2) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.34(2) . ?
C35B C40B 1.41(2) . ?
C36B C37B 1.35(2) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.44(2) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.42(2) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.31(2) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.54(2) . ?
C41B H41B 0.9500 . ?
C42B C47B 1.319(19) . ?
C42B C43B 1.42(2) . ?
C43B C44B 1.412(19) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.44(2) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.401(19) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.458(17) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C50B C51B 1.38(3) . ?
C51B H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
Br1C Mn1C 2.811(2) . ?
Br1C Mn3C 2.822(2) . ?
Br2C Mn1C 2.787(2) . ?
Br2C Mn2C 2.839(3) . ?
Br3C Mn2C 2.775(2) . ?
Br3C Mn3C 2.829(2) . ?
Mn1C O1C 1.899(8) . ?
Mn1C O2C 1.919(8) . ?
Mn1C O10C 1.931(9) . ?
Mn1C N1C 1.970(11) . ?
Mn1C Na1C 3.425(5) . ?
Mn2C O5C 1.890(8) . ?
Mn2C O10C 1.894(9) . ?
Mn2C O4C 1.899(8) . ?
Mn2C N2C 1.995(12) . ?
Mn2C Na1C 3.408(5) . ?
Mn3C O10C 1.844(9) . ?
Mn3C O7C 1.879(9) . ?
Mn3C O8C 1.892(9) . ?
Mn3C N3C 2.020(12) . ?
Mn3C Na1C 3.448(5) . ?
Mn4C O7C 2.100(10) . ?
Mn4C O4C 2.153(8) . ?
Mn4C O1C 2.160(9) . ?
Mn4C N5C 2.185(12) . ?
Mn4C O11C 2.195(9) . ?
Mn4C N4C 2.259(14) . ?
Na1C O5C 2.290(10) . ?
Na1C O8C 2.325(9) . ?
Na1C O2C 2.348(10) . ?
Na1C O9C 2.394(11) . ?
Na1C O6C 2.420(10) . ?
Na1C O3C 2.421(10) . ?
Na1C O10C 2.711(9) . ?
O1C C1C 1.412(15) . ?
O2C C15C 1.346(17) . ?
O3C C14C 1.357(18) . ?
O3C C16C 1.424(15) . ?
O4C C17C 1.394(16) . ?
O5C C31C 1.342(15) . ?
O6C C30C 1.364(16) . ?
O6C C32C 1.410(15) . ?
O7C C33C 1.441(15) . ?
O8C C47C 1.306(17) . ?
O9C C48C 1.377(16) . ?
O9C C46C 1.385(16) . ?
O11C C53C 1.428(18) . ?
N1C C9C 1.299(16) . ?
N1C C2C 1.512(15) . ?
N2C C25C 1.299(16) . ?
N2C C18C 1.499(16) . ?
N3C C41C 1.215(17) . ?
N3C C34C 1.461(17) . ?
N4C C49C 1.19(3) . ?
N5C C51C 1.41(2) . ?
C1C C2C 1.543(18) . ?
C1C H1F 0.9900 . ?
C1C H1G 0.9900 . ?
C2C C3C 1.517(17) . ?
C2C H2C 1.0000 . ?
C3C C4C 1.375(18) . ?
C3C C8C 1.414(18) . ?
C4C C5C 1.36(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.41(2) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.345(19) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.494(18) . ?
C7C H7C 0.9500 . ?
C8C H8C 0.9500 . ?
C9C C10C 1.42(2) . ?
C9C H9C 0.9500 . ?
C10C C15C 1.40(2) . ?
C10C C11C 1.41(2) . ?
C11C C12C 1.40(2) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.39(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.36(2) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.39(2) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C C18C 1.520(17) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.546(14) . ?
C18C H18C 1.0000 . ?
C19C C20C 1.3900 . ?
C19C C24C 1.3900 . ?
C20C C21C 1.3900 . ?
C20C H20C 0.9500 . ?
C21C C22C 1.3900 . ?
C21C H21C 0.9500 . ?
C22C C23C 1.3900 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.462(18) . ?
C25C H25C 0.9500 . ?
C26C C31C 1.392(18) . ?
C26C C27C 1.418(18) . ?
C27C C28C 1.325(18) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.47(2) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.374(18) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.417(18) . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C34C 1.512(19) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.508(19) . ?
C34C H34C 1.0000 . ?
C35C C36C 1.38(2) . ?
C35C C40C 1.398(19) . ?
C36C C37C 1.33(2) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.35(2) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.44(2) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.37(2) . ?
C39C H39C 0.9500 . ?
C40C H40C 0.9500 . ?
C41C C42C 1.465(17) . ?
C41C H41C 0.9500 . ?
C42C C47C 1.416(17) . ?
C42C C43C 1.47(2) . ?
C43C C44C 1.35(2) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.393(19) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.342(19) . ?
C45C H45C 0.9500 . ?
C46C C47C 1.511(19) . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C49C C50C 1.56(3) . ?
C50C H50G 0.9800 . ?
C50C H50H 0.9800 . ?
C50C H50I 0.9800 . ?
C51C C52C 1.71(3) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C53C H53G 0.9800 . ?
C53C H53H 0.9800 . ?
C53C H53I 0.9800 . ?
Br1D Mn1D 2.829(2) . ?
Br1D Mn2D 2.840(2) . ?
Br2D Mn2D 2.788(2) . ?
Br2D Mn3D 2.840(2) . ?
Br3D Mn3D 2.745(2) . ?
Br3D Mn1D 2.776(2) . ?
Br4D Mn4D 2.511(3) . ?
Mn1D O1D 1.881(8) . ?
Mn1D O10D 1.891(8) . ?
Mn1D O2D 1.910(8) . ?
Mn1D N1D 1.979(9) . ?
Mn1D Mn2D 3.216(3) . ?
Mn1D Na1D 3.491(5) . ?
Mn2D O4D 1.898(9) . ?
Mn2D O10D 1.898(9) . ?
Mn2D O5D 1.902(10) . ?
Mn2D N2D 1.934(13) . ?
Mn2D Na1D 3.453(6) . ?
Mn3D O8D 1.864(8) . ?
Mn3D O10D 1.877(8) . ?
Mn3D O7D 1.886(9) . ?
Mn3D N3D 1.995(10) . ?
Mn3D Na1D 3.462(5) . ?
Mn4D O4D 2.059(9) . ?
Mn4D O7D 2.076(9) . ?
Mn4D O1D 2.183(8) . ?
Mn4D O5W 2.313(8) . ?
Na1D O5D 2.351(11) . ?
Na1D O2D 2.356(9) . ?
Na1D O8D 2.380(9) . ?
Na1D O6D 2.447(10) . ?
Na1D O9D 2.465(10) . ?
Na1D O3D 2.512(10) . ?
Na1D O10D 2.757(10) . ?
N1D C9D 1.252(15) . ?
N1D C2D 1.552(16) . ?
N2D C25D 1.303(18) . ?
N2D C18D 1.505(18) . ?
N3D C41D 1.238(16) . ?
N3D C34D 1.496(16) . ?
O1D C1D 1.408(14) . ?
O2D C15D 1.304(14) . ?
O3D C14D 1.263(16) . ?
O3D C16D 1.382(16) . ?
O4D C17D 1.449(16) . ?
O5D C31D 1.310(15) . ?
O6D C30D 1.403(18) . ?
O6D C32D 1.419(15) . ?
O7D C33D 1.437(14) . ?
O8D C47D 1.339(15) . ?
O9D C46D 1.400(15) . ?
O9D C48D 1.438(16) . ?
C1D C2D 1.453(18) . ?
C1D H1DE 0.9900 . ?
C1D H1DF 0.9900 . ?
C2D C3D 1.541(17) . ?
C2D H2D 1.0000 . ?
C3D C4D 1.317(19) . ?
C3D C8D 1.43(2) . ?
C4D C5D 1.488(19) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.32(2) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.38(2) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.354(19) . ?
C7D H7D 0.9500 . ?
C8D H8D 0.9500 . ?
C9D C10D 1.467(18) . ?
C9D H9D 0.9500 . ?
C10D C15D 1.385(17) . ?
C10D C11D 1.457(18) . ?
C11D C49D 1.35(2) . ?
C11D H11D 0.9500 . ?
C13D C14D 1.391(19) . ?
C13D C49D 1.42(2) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.48(2) . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D C18D 1.548(19) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.47(2) . ?
C18D H18D 1.0000 . ?
C19D C20D 1.413(19) . ?
C19D C24D 1.44(2) . ?
C20D C21D 1.41(2) . ?
C20D H19D 0.9500 . ?
C21D C22D 1.27(2) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.41(2) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.25(2) . ?
C23D H23D 0.9500 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.40(2) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.40(2) . ?
C26D C31D 1.424(19) . ?
C27D C28D 1.51(3) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.21(2) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.47(2) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.34(2) . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D C34D 1.531(17) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D C35D 1.456(18) . ?
C34D H34D 1.0000 . ?
C35D C40D 1.393(18) . ?
C35D C36D 1.46(2) . ?
C36D C37D 1.390(19) . ?
C36D H36D 0.9500 . ?
C37D C38D 1.418(19) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.26(2) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.43(2) . ?
C39D H39D 0.9500 . ?
C40D H40D 0.9500 . ?
C41D C42D 1.445(19) . ?
C41D H41D 0.9500 . ?
C42D C43D 1.389(19) . ?
C42D C47D 1.426(17) . ?
C43D C44D 1.44(2) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.34(2) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.41(2) . ?
C45D H45D 0.9500 . ?
C46D C47D 1.362(18) . ?
C48D H48J 0.9800 . ?
C48D H48K 0.9800 . ?
C48D H48L 0.9800 . ?
C49D H49D 0.9500 . ?
O1W C13W 1.32(2) . ?
C1W N1W 1.11(2) . ?
C1W C2W 1.47(3) . ?
O2W C14W 1.61(2) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
N2W C3W 1.25(3) . ?
O3W C15W 1.16(2) . ?
C3W C4W 1.38(3) . ?
N3W C5W 1.045(19) . ?
O4W C16W 1.45(2) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
N4W C7W 1.09(2) . ?
C5W C6W 1.42(2) . ?
N5W C9W 1.04(2) . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
N6W C11W 1.118(18) . ?
O6W C17W 1.64(2) . ?
C7W C8W 1.48(3) . ?
C8W H8WA 0.9800 . ?
C8W H8WB 0.9800 . ?
C8W H8WC 0.9800 . ?
C9W C10W 1.48(3) . ?
C10W H10A 0.9800 . ?
C10W H10B 0.9800 . ?
C10W H10C 0.9800 . ?
C11W C12W 1.50(2) . ?
C12W H12E 0.9800 . ?
C12W H12F 0.9800 . ?
C12W H12G 0.9800 . ?
C13W H13W 0.9800 . ?
C13W H13Y 0.9800 . ?
C13W H13Z 0.9800 . ?
C14W H14M 0.9800 . ?
C14W H14N 0.9800 . ?
C14W H14O 0.9800 . ?
C15W H15A 0.9800 . ?
C15W H15B 0.9800 . ?
C15W H15C 0.9800 . ?
C16W H16M 0.9800 . ?
C16W H16N 0.9800 . ?
C16W H16O 0.9800 . ?
C17W H17M 0.9800 . ?
C17W H17N 0.9800 . ?
C17W H17O 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
Mn1A Br1A Mn3A 72.56(7) . . ?
Mn2A Br2A Mn3A 71.83(7) . . ?
Mn1A Br3A Mn2A 72.81(7) . . ?
O2A Mn1A O1A 173.8(4) . . ?
O2A Mn1A O10A 93.3(4) . . ?
O1A Mn1A O10A 92.6(4) . . ?
O2A Mn1A N1A 90.2(4) . . ?
O1A Mn1A N1A 83.9(4) . . ?
O10A Mn1A N1A 176.4(4) . . ?
O2A Mn1A Br3A 90.7(3) . . ?
O1A Mn1A Br3A 88.0(3) . . ?
O10A Mn1A Br3A 83.5(3) . . ?
N1A Mn1A Br3A 96.7(3) . . ?
O2A Mn1A Br1A 93.2(3) . . ?
O1A Mn1A Br1A 89.4(3) . . ?
O10A Mn1A Br1A 83.8(3) . . ?
N1A Mn1A Br1A 95.8(3) . . ?
Br3A Mn1A Br1A 166.85(9) . . ?
O2A Mn1A Na1A 39.1(3) . . ?
O1A Mn1A Na1A 146.9(3) . . ?
O10A Mn1A Na1A 54.5(3) . . ?
N1A Mn1A Na1A 129.0(3) . . ?
Br3A Mn1A Na1A 90.60(10) . . ?
Br1A Mn1A Na1A 84.61(11) . . ?
O10A Mn2A O5A 93.4(4) . . ?
O10A Mn2A O4A 93.7(4) . . ?
O5A Mn2A O4A 172.9(4) . . ?
O10A Mn2A N2A 174.8(4) . . ?
O5A Mn2A N2A 90.5(4) . . ?
O4A Mn2A N2A 82.4(4) . . ?
O10A Mn2A Br2A 84.8(3) . . ?
O5A Mn2A Br2A 87.7(3) . . ?
O4A Mn2A Br2A 93.3(3) . . ?
N2A Mn2A Br2A 98.8(3) . . ?
O10A Mn2A Br3A 82.2(3) . . ?
O5A Mn2A Br3A 91.4(3) . . ?
O4A Mn2A Br3A 89.3(3) . . ?
N2A Mn2A Br3A 94.3(3) . . ?
Br2A Mn2A Br3A 166.86(8) . . ?
O10A Mn2A Na1A 53.9(3) . . ?
O5A Mn2A Na1A 39.6(3) . . ?
O4A Mn2A Na1A 147.5(3) . . ?
N2A Mn2A Na1A 130.1(3) . . ?
Br2A Mn2A Na1A 81.91(11) . . ?
Br3A Mn2A Na1A 89.00(10) . . ?
O8A Mn3A O7A 173.1(4) . . ?
O8A Mn3A O10A 96.3(4) . . ?
O7A Mn3A O10A 90.1(4) . . ?
O8A Mn3A N3A 91.9(5) . . ?
O7A Mn3A N3A 81.7(5) . . ?
O10A Mn3A N3A 171.7(5) . . ?
O8A Mn3A Br2A 90.7(3) . . ?
O7A Mn3A Br2A 92.5(3) . . ?
O10A Mn3A Br2A 83.9(2) . . ?
N3A Mn3A Br2A 94.9(3) . . ?
O8A Mn3A Br1A 84.6(3) . . ?
O7A Mn3A Br1A 93.6(3) . . ?
O10A Mn3A Br1A 84.0(2) . . ?
N3A Mn3A Br1A 98.0(3) . . ?
Br2A Mn3A Br1A 166.44(10) . . ?
O8A Mn3A Na1A 41.2(3) . . ?
O7A Mn3A Na1A 145.4(3) . . ?
O10A Mn3A Na1A 55.4(3) . . ?
N3A Mn3A Na1A 132.7(4) . . ?
Br2A Mn3A Na1A 82.84(10) . . ?
Br1A Mn3A Na1A 85.27(10) . . ?
O7A Mn4A O1A 108.2(4) . . ?
O7A Mn4A O4A 101.3(4) . . ?
O1A Mn4A O4A 112.5(4) . . ?
O7A Mn4A Br4A 116.0(3) . . ?
O1A Mn4A Br4A 105.4(3) . . ?
O4A Mn4A Br4A 113.6(3) . . ?
O2A Na1A O5A 97.1(4) . . ?
O2A Na1A O8A 102.5(4) . . ?
O5A Na1A O8A 106.2(4) . . ?
O2A Na1A O6A 144.3(4) . . ?
O5A Na1A O6A 66.6(3) . . ?
O8A Na1A O6A 112.3(4) . . ?
O2A Na1A O3A 67.5(3) . . ?
O5A Na1A O3A 108.3(4) . . ?
O8A Na1A O3A 145.0(4) . . ?
O6A Na1A O3A 87.0(4) . . ?
O2A Na1A O9A 100.8(3) . . ?
O5A Na1A O9A 161.6(4) . . ?
O8A Na1A O9A 65.9(4) . . ?
O6A Na1A O9A 100.2(4) . . ?
O3A Na1A O9A 82.6(4) . . ?
O2A Na1A O10A 63.6(3) . . ?
O5A Na1A O10A 63.1(3) . . ?
O8A Na1A O10A 64.8(3) . . ?
O6A Na1A O10A 125.2(3) . . ?
O3A Na1A O10A 128.1(3) . . ?
O9A Na1A O10A 122.2(3) . . ?
O2A Na1A Mn3A 84.9(3) . . ?
O5A Na1A Mn3A 83.6(3) . . ?
O8A Na1A Mn3A 30.9(2) . . ?
O6A Na1A Mn3A 122.1(3) . . ?
O3A Na1A Mn3A 150.8(3) . . ?
O9A Na1A Mn3A 93.9(3) . . ?
O10A Na1A Mn3A 33.99(19) . . ?
O2A Na1A Mn1A 29.9(2) . . ?
O5A Na1A Mn1A 82.0(3) . . ?
O8A Na1A Mn1A 82.2(3) . . ?
O6A Na1A Mn1A 147.8(3) . . ?
O3A Na1A Mn1A 96.7(3) . . ?
O9A Na1A Mn1A 112.0(3) . . ?
O10A Na1A Mn1A 33.83(17) . . ?
Mn3A Na1A Mn1A 57.64(10) . . ?
O2A Na1A Mn2A 81.1(3) . . ?
O5A Na1A Mn2A 30.5(2) . . ?
O8A Na1A Mn2A 84.5(3) . . ?
O6A Na1A Mn2A 94.5(3) . . ?
O3A Na1A Mn2A 124.3(3) . . ?
O9A Na1A Mn2A 150.1(3) . . ?
O10A Na1A Mn2A 32.63(17) . . ?
Mn3A Na1A Mn2A 56.40(10) . . ?
Mn1A Na1A Mn2A 57.19(9) . . ?
C1A O1A Mn1A 114.5(9) . . ?
C1A O1A Mn4A 132.7(9) . . ?
Mn1A O1A Mn4A 110.3(4) . . ?
C15A O2A Mn1A 127.3(8) . . ?
C15A O2A Na1A 121.4(8) . . ?
Mn1A O2A Na1A 111.0(4) . . ?
C14A O3A C16A 120.9(11) . . ?
C14A O3A Na1A 118.1(8) . . ?
C16A O3A Na1A 120.4(8) . . ?
C17A O4A Mn2A 112.2(9) . . ?
C17A O4A Mn4A 128.0(9) . . ?
Mn2A O4A Mn4A 109.4(4) . . ?
C31A O5A Mn2A 129.4(7) . . ?
C31A O5A Na1A 118.5(7) . . ?
Mn2A O5A Na1A 109.8(4) . . ?
C30A O6A C32A 113.4(10) . . ?
C30A O6A Na1A 119.5(7) . . ?
C32A O6A Na1A 126.6(8) . . ?
C33A O7A Mn3A 114.0(9) . . ?
C33A O7A Mn4A 130.3(9) . . ?
Mn3A O7A Mn4A 113.7(5) . . ?
C47A O8A Mn3A 126.7(10) . . ?
C47A O8A Na1A 122.6(10) . . ?
Mn3A O8A Na1A 107.9(4) . . ?
C46A O9A C48A 116.0(12) . . ?
C46A O9A Na1A 118.1(9) . . ?
C48A O9A Na1A 125.5(9) . . ?
Mn2A O10A Mn3A 118.6(4) . . ?
Mn2A O10A Mn1A 121.5(5) . . ?
Mn3A O10A Mn1A 119.5(4) . . ?
Mn2A O10A Na1A 93.4(3) . . ?
Mn3A O10A Na1A 90.6(3) . . ?
Mn1A O10A Na1A 91.7(3) . . ?
C9A N1A C2A 125.7(11) . . ?
C9A N1A Mn1A 127.3(9) . . ?
C2A N1A Mn1A 106.9(8) . . ?
C25A N2A C18A 117.4(11) . . ?
C25A N2A Mn2A 128.4(10) . . ?
C18A N2A Mn2A 114.2(9) . . ?
C41A N3A C34A 119.5(14) . . ?
C41A N3A Mn3A 126.6(12) . . ?
C34A N3A Mn3A 113.8(10) . . ?
O1A C1A C2A 110.0(12) . . ?
O1A C1A H1A 109.7 . . ?
C2A C1A H1A 109.7 . . ?
O1A C1A H1B 109.7 . . ?
C2A C1A H1B 109.7 . . ?
H1A C1A H1B 108.2 . . ?
C1A C2A N1A 106.3(11) . . ?
C1A C2A C3A 116.0(12) . . ?
N1A C2A C3A 108.4(11) . . ?
C1A C2A H2A 108.7 . . ?
N1A C2A H2A 108.7 . . ?
C3A C2A H2A 108.7 . . ?
C8A C3A C4A 118.6(13) . . ?
C8A C3A C2A 117.5(13) . . ?
C4A C3A C2A 123.6(12) . . ?
C5A C4A C3A 123.4(14) . . ?
C5A C4A H4A 118.3 . . ?
C3A C4A H4A 118.3 . . ?
C4A C5A C6A 119.0(15) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C7A C6A C5A 117.8(13) . . ?
C7A C6A H6A 121.1 . . ?
C5A C6A H6A 121.1 . . ?
C8A C7A C6A 118.7(13) . . ?
C8A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
C7A C8A C3A 121.8(14) . . ?
C7A C8A H8A 119.1 . . ?
C3A C8A H8A 119.1 . . ?
N1A C9A C10A 123.3(12) . . ?
N1A C9A H9A 118.4 . . ?
C10A C9A H9A 118.4 . . ?
C15A C10A C9A 125.9(13) . . ?
C15A C10A C11A 119.1(12) . . ?
C9A C10A C11A 114.6(11) . . ?
C12A C11A C10A 119.0(12) . . ?
C12A C11A H1A1 120.5 . . ?
C10A C11A H1A1 120.5 . . ?
C13A C12A C11A 120.4(15) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12A C13A C14A 125.3(15) . . ?
C12A C13A H13A 117.3 . . ?
C14A C13A H13A 117.3 . . ?
O3A C14A C13A 128.0(13) . . ?
O3A C14A C15A 116.5(11) . . ?
C13A C14A C15A 115.4(12) . . ?
C10A C15A O2A 124.6(12) . . ?
C10A C15A C14A 120.4(12) . . ?
O2A C15A C14A 115.0(11) . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O4A C17A C18A 112.5(13) . . ?
O4A C17A H17A 109.1 . . ?
C18A C17A H17A 109.1 . . ?
O4A C17A H17B 109.1 . . ?
C18A C17A H17B 109.1 . . ?
H17A C17A H17B 107.8 . . ?
N2A C18A C17A 103.4(11) . . ?
N2A C18A C19A 112.1(11) . . ?
C17A C18A C19A 116.5(14) . . ?
N2A C18A H18A 108.2 . . ?
C17A C18A H18A 108.2 . . ?
C19A C18A H18A 108.2 . . ?
C20A C19A C24A 118.4(13) . . ?
C20A C19A C18A 115.0(13) . . ?
C24A C19A C18A 126.3(13) . . ?
C19A C20A C21A 118.6(15) . . ?
C19A C20A H20A 120.7 . . ?
C21A C20A H20A 120.7 . . ?
C22A C21A C20A 121.8(16) . . ?
C22A C21A H21A 119.1 . . ?
C20A C21A H21A 119.1 . . ?
C21A C22A C23A 118.5(15) . . ?
C21A C22A H22A 120.7 . . ?
C23A C22A H22A 120.7 . . ?
C24A C23A C22A 117.2(14) . . ?
C24A C23A H23A 121.4 . . ?
C22A C23A H23A 121.4 . . ?
C23A C24A C19A 125.2(14) . . ?
C23A C24A H24A 117.4 . . ?
C19A C24A H24A 117.4 . . ?
N2A C25A C26A 124.7(13) . . ?
N2A C25A H25A 117.7 . . ?
C26A C25A H25A 117.7 . . ?
C27A C26A C31A 117.4(12) . . ?
C27A C26A C25A 119.3(12) . . ?
C31A C26A C25A 123.2(12) . . ?
C28A C27A C26A 120.8(13) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C27A C28A C29A 117.9(15) . . ?
C27A C28A H28A 121.1 . . ?
C29A C28A H28A 121.1 . . ?
C28A C29A C30A 124.8(13) . . ?
C28A C29A H29A 117.6 . . ?
C30A C29A H29A 117.6 . . ?
O6A C30A C31A 116.9(11) . . ?
O6A C30A C29A 128.2(11) . . ?
C31A C30A C29A 114.8(11) . . ?
C30A C31A O5A 116.6(10) . . ?
C30A C31A C26A 123.0(11) . . ?
O5A C31A C26A 120.3(11) . . ?
O6A C32A H32A 109.5 . . ?
O6A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
O6A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O7A C33A C34A 108.5(11) . . ?
O7A C33A H33A 110.0 . . ?
C34A C33A H33A 110.0 . . ?
O7A C33A H33B 110.0 . . ?
C34A C33A H33B 110.0 . . ?
H33A C33A H33B 108.4 . . ?
C35A C34A N3A 118.8(15) . . ?
C35A C34A C33A 108.6(14) . . ?
N3A C34A C33A 103.9(12) . . ?
C35A C34A H34A 108.4 . . ?
N3A C34A H34A 108.4 . . ?
C33A C34A H34A 108.4 . . ?
C34A C35A C36A 118.5(15) . . ?
C34A C35A C40A 126.1(14) . . ?
C36A C35A C40A 112.2(15) . . ?
C37A C36A C35A 117.4(16) . . ?
C37A C36A H36A 121.3 . . ?
C35A C36A H36A 121.3 . . ?
C38A C37A C36A 125.3(17) . . ?
C38A C37A H37A 117.4 . . ?
C36A C37A H37A 117.4 . . ?
C39A C38A C37A 119.2(18) . . ?
C39A C38A H38A 120.4 . . ?
C37A C38A H38A 120.4 . . ?
C38A C39A C40A 124.9(18) . . ?
C38A C39A H39A 117.5 . . ?
C40A C39A H39A 117.5 . . ?
C39A C40A C35A 118.0(15) . . ?
C39A C40A H40A 121.0 . . ?
C35A C40A H40A 121.0 . . ?
N3A C41A C42A 124.5(15) . . ?
N3A C41A H41A 117.7 . . ?
C42A C41A H41A 117.7 . . ?
C47A C42A C43A 124.5(15) . . ?
C47A C42A C41A 117.4(15) . . ?
C43A C42A C41A 117.7(14) . . ?
C44A C43A C42A 115.6(16) . . ?
C44A C43A H43A 122.2 . . ?
C42A C43A H43A 122.2 . . ?
C43A C44A C45A 124.9(17) . . ?
C43A C44A H44A 117.5 . . ?
C45A C44A H44A 117.5 . . ?
C46A C45A C44A 119.6(16) . . ?
C46A C45A H45A 120.2 . . ?
C44A C45A H45A 120.2 . . ?
O9A C46A C45A 126.0(16) . . ?
O9A C46A C47A 113.2(15) . . ?
C45A C46A C47A 120.6(17) . . ?
O8A C47A C42A 127.3(15) . . ?
O8A C47A C46A 118.0(15) . . ?
C42A C47A C46A 114.7(15) . . ?
O9A C48A H48A 109.5 . . ?
O9A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
O9A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
Mn1B Br1B Mn3B 69.52(7) . . ?
Mn1B Br2B Mn2B 71.06(7) . . ?
Mn3B Br3B Mn2B 71.60(7) . . ?
O1B Mn1B O10B 94.4(4) . . ?
O1B Mn1B O2B 172.9(4) . . ?
O10B Mn1B O2B 92.7(4) . . ?
O1B Mn1B N1B 83.8(4) . . ?
O10B Mn1B N1B 178.2(4) . . ?
O2B Mn1B N1B 89.1(4) . . ?
O1B Mn1B Br2B 91.0(3) . . ?
O10B Mn1B Br2B 84.6(3) . . ?
O2B Mn1B Br2B 89.2(3) . . ?
N1B Mn1B Br2B 95.5(3) . . ?
O1B Mn1B Br1B 91.1(3) . . ?
O10B Mn1B Br1B 85.9(3) . . ?
O2B Mn1B Br1B 89.9(3) . . ?
N1B Mn1B Br1B 93.9(3) . . ?
Br2B Mn1B Br1B 170.48(9) . . ?
O1B Mn1B Mn3B 88.6(3) . . ?
O10B Mn1B Mn3B 30.8(3) . . ?
O2B Mn1B Mn3B 97.8(3) . . ?
N1B Mn1B Mn3B 148.6(3) . . ?
Br2B Mn1B Mn3B 115.01(8) . . ?
Br1B Mn1B Mn3B 55.76(6) . . ?
O1B Mn1B Na1B 145.7(3) . . ?
O10B Mn1B Na1B 51.4(3) . . ?
O2B Mn1B Na1B 41.4(3) . . ?
N1B Mn1B Na1B 130.4(3) . . ?
Br2B Mn1B Na1B 88.90(11) . . ?
Br1B Mn1B Na1B 84.16(10) . . ?
Mn3B Mn1B Na1B 60.77(10) . . ?
O4B Mn2B O10B 95.1(4) . . ?
O4B Mn2B O5B 173.8(4) . . ?
O10B Mn2B O5B 91.1(4) . . ?
O4B Mn2B N3B 83.2(5) . . ?
O10B Mn2B N3B 178.2(4) . . ?
O5B Mn2B N3B 90.6(4) . . ?
O4B Mn2B Br2B 88.6(3) . . ?
O10B Mn2B Br2B 84.5(3) . . ?
O5B Mn2B Br2B 92.5(3) . . ?
N3B Mn2B Br2B 96.0(4) . . ?
O4B Mn2B Br3B 94.1(3) . . ?
O10B Mn2B Br3B 82.3(3) . . ?
O5B Mn2B Br3B 86.2(3) . . ?
N3B Mn2B Br3B 97.2(4) . . ?
Br2B Mn2B Br3B 166.77(9) . . ?
O4B Mn2B Na1B 145.4(3) . . ?
O10B Mn2B Na1B 50.3(3) . . ?
O5B Mn2B Na1B 40.8(3) . . ?
N3B Mn2B Na1B 131.4(4) . . ?
Br2B Mn2B Na1B 87.91(10) . . ?
Br3B Mn2B Na1B 82.51(10) . . ?
O10B Mn3B O7B 91.7(4) . . ?
O10B Mn3B N2B 175.2(5) . . ?
O7B Mn3B N2B 83.8(5) . . ?
O10B Mn3B O8B 93.3(4) . . ?
O7B Mn3B O8B 174.0(4) . . ?
N2B Mn3B O8B 91.1(5) . . ?
O10B Mn3B Br3B 84.1(3) . . ?
O7B Mn3B Br3B 93.0(3) . . ?
N2B Mn3B Br3B 97.9(4) . . ?
O8B Mn3B Br3B 90.8(3) . . ?
O10B Mn3B Br1B 85.3(3) . . ?
O7B Mn3B Br1B 92.5(3) . . ?
N2B Mn3B Br1B 93.2(4) . . ?
O8B Mn3B Br1B 84.6(3) . . ?
Br3B Mn3B Br1B 168.13(10) . . ?
O10B Mn3B Mn1B 31.2(3) . . ?
O7B Mn3B Mn1B 87.1(3) . . ?
N2B Mn3B Mn1B 146.2(4) . . ?
O8B Mn3B Mn1B 95.5(3) . . ?
Br3B Mn3B Mn1B 115.10(9) . . ?
Br1B Mn3B Mn1B 54.72(6) . . ?
O10B Mn3B Na1B 52.5(3) . . ?
O7B Mn3B Na1B 144.2(3) . . ?
N2B Mn3B Na1B 132.0(4) . . ?
O8B Mn3B Na1B 40.8(3) . . ?
Br3B Mn3B Na1B 84.94(11) . . ?
Br1B Mn3B Na1B 84.44(10) . . ?
Mn1B Mn3B Na1B 62.14(10) . . ?
O4B Mn4B O7B 96.2(4) . . ?
O4B Mn4B O1B 99.1(4) . . ?
O7B Mn4B O1B 92.3(4) . . ?
O4B Mn4B O11B 88.5(4) . . ?
O7B Mn4B O11B 93.8(4) . . ?
O1B Mn4B O11B 169.7(4) . . ?
O4B Mn4B O12B 173.0(4) . . ?
O7B Mn4B O12B 90.0(4) . . ?
O1B Mn4B O12B 83.8(4) . . ?
O11B Mn4B O12B 87.9(4) . . ?
O4B Mn4B N4B 88.3(5) . . ?
O7B Mn4B N4B 173.0(5) . . ?
O1B Mn4B N4B 92.3(4) . . ?
O11B Mn4B N4B 80.9(5) . . ?
O12B Mn4B N4B 85.2(5) . . ?
O8B Na1B O2B 105.8(4) . . ?
O8B Na1B O5B 107.2(4) . . ?
O2B Na1B O5B 101.7(4) . . ?
O8B Na1B O3B 150.3(4) . . ?
O2B Na1B O3B 66.9(3) . . ?
O5B Na1B O3B 102.5(4) . . ?
O8B Na1B O6B 103.0(4) . . ?
O2B Na1B O6B 151.0(4) . . ?
O5B Na1B O6B 66.5(3) . . ?
O3B Na1B O6B 89.1(3) . . ?
O8B Na1B O9B 65.1(3) . . ?
O2B Na1B O9B 105.9(3) . . ?
O5B Na1B O9B 152.4(4) . . ?
O3B Na1B O9B 88.5(3) . . ?
O6B Na1B O9B 88.8(3) . . ?
O8B Na1B O10B 68.2(3) . . ?
O2B Na1B O10B 66.1(3) . . ?
O5B Na1B O10B 64.5(3) . . ?
O3B Na1B O10B 126.6(3) . . ?
O6B Na1B O10B 123.9(3) . . ?
O9B Na1B O10B 127.8(3) . . ?
O8B Na1B Mn3B 34.4(2) . . ?
O2B Na1B Mn3B 86.2(3) . . ?
O5B Na1B Mn3B 84.3(3) . . ?
O3B Na1B Mn3B 153.0(3) . . ?
O6B Na1B Mn3B 117.2(3) . . ?
O9B Na1B Mn3B 97.3(2) . . ?
O10B Na1B Mn3B 33.9(2) . . ?
O8B Na1B Mn1B 85.4(3) . . ?
O2B Na1B Mn1B 32.5(2) . . ?
O5B Na1B Mn1B 84.1(3) . . ?
O3B Na1B Mn1B 97.2(3) . . ?
O6B Na1B Mn1B 150.7(3) . . ?
O9B Na1B Mn1B 119.9(3) . . ?
O10B Na1B Mn1B 33.7(2) . . ?
Mn3B Na1B Mn1B 57.09(9) . . ?
O8B Na1B Mn2B 88.1(3) . . ?
O2B Na1B Mn2B 83.3(2) . . ?
O5B Na1B Mn2B 31.6(2) . . ?
O3B Na1B Mn2B 118.2(3) . . ?
O6B Na1B Mn2B 94.9(2) . . ?
O9B Na1B Mn2B 153.0(3) . . ?
O10B Na1B Mn2B 32.9(2) . . ?
Mn3B Na1B Mn2B 57.36(9) . . ?
Mn1B Na1B Mn2B 56.86(9) . . ?
C1B O1B Mn1B 113.4(8) . . ?
C1B O1B Mn4B 121.6(8) . . ?
Mn1B O1B Mn4B 121.4(5) . . ?
C15B O2B Mn1B 128.9(8) . . ?
C15B O2B Na1B 119.8(7) . . ?
Mn1B O2B Na1B 106.1(4) . . ?
C14B O3B C16B 121.5(10) . . ?
C14B O3B Na1B 116.5(7) . . ?
C16B O3B Na1B 121.9(8) . . ?
C17B O4B Mn2B 115.4(9) . . ?
C17B O4B Mn4B 119.0(9) . . ?
Mn2B O4B Mn4B 121.0(5) . . ?
C31B O5B Mn2B 125.6(8) . . ?
C31B O5B Na1B 122.9(8) . . ?
Mn2B O5B Na1B 107.6(4) . . ?
C30B O6B C32B 113.9(10) . . ?
C30B O6B Na1B 119.8(7) . . ?
C32B O6B Na1B 125.7(8) . . ?
C33B O7B Mn3B 110.7(9) . . ?
C33B O7B Mn4B 123.4(8) . . ?
Mn3B O7B Mn4B 124.4(5) . . ?
C47B O8B Mn3B 123.8(8) . . ?
C47B O8B Na1B 127.1(8) . . ?
Mn3B O8B Na1B 104.8(4) . . ?
C46B O9B C48B 119.5(9) . . ?
C46B O9B Na1B 118.9(7) . . ?
C48B O9B Na1B 121.2(7) . . ?
Mn3B O10B Mn2B 120.5(5) . . ?
Mn3B O10B Mn1B 118.0(5) . . ?
Mn2B O10B Mn1B 119.1(5) . . ?
Mn3B O10B Na1B 93.6(3) . . ?
Mn2B O10B Na1B 96.7(4) . . ?
Mn1B O10B Na1B 94.9(3) . . ?
C49B O11B Mn4B 124.1(9) . . ?
C9B N1B C2B 123.1(12) . . ?
C9B N1B Mn1B 127.2(10) . . ?
C2B N1B Mn1B 109.4(8) . . ?
C41B N2B C34B 115.7(15) . . ?
C41B N2B Mn3B 128.8(11) . . ?
C34B N2B Mn3B 114.9(11) . . ?
C25B N3B C18B 119.1(14) . . ?
C25B N3B Mn2B 126.4(11) . . ?
C18B N3B Mn2B 114.4(10) . . ?
C50B N4B Mn4B 167.8(14) . . ?
O1B C1B C2B 108.7(11) . . ?
O1B C1B H1C 109.9 . . ?
C2B C1B H1C 109.9 . . ?
O1B C1B H1D 109.9 . . ?
C2B C1B H1D 109.9 . . ?
H1C C1B H1D 108.3 . . ?
N1B C2B C1B 103.2(11) . . ?
N1B C2B C3B 116.2(11) . . ?
C1B C2B C3B 112.1(11) . . ?
N1B C2B H2B 108.3 . . ?
C1B C2B H2B 108.3 . . ?
C3B C2B H2B 108.3 . . ?
C4B C3B C8B 121.8(14) . . ?
C4B C3B C2B 119.9(13) . . ?
C8B C3B C2B 118.2(12) . . ?
C3B C4B C5B 120.9(15) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C6B C5B C4B 119.5(15) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 119.1(15) . . ?
C5B C6B H6B 120.4 . . ?
C7B C6B H6B 120.4 . . ?
C6B C7B C8B 123.2(15) . . ?
C6B C7B H7B 118.4 . . ?
C8B C7B H7B 118.4 . . ?
C3B C8B C7B 115.3(14) . . ?
C3B C8B H8B 122.3 . . ?
C7B C8B H8B 122.3 . . ?
N1B C9B C10B 126.7(14) . . ?
N1B C9B H9B 116.6 . . ?
C10B C9B H9B 116.6 . . ?
C11B C10B C9B 122.4(13) . . ?
C11B C10B C15B 117.2(12) . . ?
C9B C10B C15B 120.4(11) . . ?
C12B C11B C10B 122.7(14) . . ?
C12B C11B H11B 118.6 . . ?
C10B C11B H11B 118.6 . . ?
C11B C12B C13B 121.3(13) . . ?
C11B C12B H12B 119.3 . . ?
C13B C12B H12B 119.3 . . ?
C12B C13B C14B 117.2(13) . . ?
C12B C13B H13B 121.4 . . ?
C14B C13B H13B 121.4 . . ?
O3B C14B C15B 115.7(11) . . ?
O3B C14B C13B 121.7(11) . . ?
C15B C14B C13B 122.5(13) . . ?
O2B C15B C14B 120.7(12) . . ?
O2B C15B C10B 120.4(10) . . ?
C14B C15B C10B 118.8(11) . . ?
O3B C16B H16D 109.5 . . ?
O3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O4B C17B C18B 109.0(13) . . ?
O4B C17B H17C 109.9 . . ?
C18B C17B H17C 109.9 . . ?
O4B C17B H17D 109.9 . . ?
C18B C17B H17D 109.9 . . ?
H17C C17B H17D 108.3 . . ?
C19B C18B N3B 108.4(13) . . ?
C19B C18B C17B 113.5(14) . . ?
N3B C18B C17B 109.0(12) . . ?
C19B C18B H18B 108.6 . . ?
N3B C18B H18B 108.6 . . ?
C17B C18B H18B 108.6 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B C18B 122.5(9) . . ?
C24B C19B C18B 117.5(9) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H2B1 120.0 . . ?
C22B C21B H2B1 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
N3B C25B C26B 127.3(15) . . ?
N3B C25B H25B 116.4 . . ?
C26B C25B H25B 116.4 . . ?
C31B C26B C27B 122.2(13) . . ?
C31B C26B C25B 119.2(14) . . ?
C27B C26B C25B 118.6(14) . . ?
C26B C27B C28B 119.1(14) . . ?
C26B C27B H27B 120.4 . . ?
C28B C27B H27B 120.4 . . ?
C29B C28B C27B 115.9(14) . . ?
C29B C28B H28B 122.1 . . ?
C27B C28B H28B 122.1 . . ?
C30B C29B C28B 125.9(13) . . ?
C30B C29B H29B 117.1 . . ?
C28B C29B H29B 117.1 . . ?
C29B C30B O6B 126.9(11) . . ?
C29B C30B C31B 117.4(12) . . ?
O6B C30B C31B 115.2(11) . . ?
O5B C31B C26B 126.8(12) . . ?
O5B C31B C30B 115.0(11) . . ?
C26B C31B C30B 117.6(13) . . ?
O6B C32B H32D 109.5 . . ?
O6B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
O6B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O7B C33B C34B 114.1(12) . . ?
O7B C33B H33C 108.7 . . ?
C34B C33B H33C 108.7 . . ?
O7B C33B H33D 108.7 . . ?
C34B C33B H33D 108.7 . . ?
H33C C33B H33D 107.6 . . ?
C35B C34B N2B 116.2(14) . . ?
C35B C34B C33B 122.2(14) . . ?
N2B C34B C33B 94.2(12) . . ?
C35B C34B H34B 107.7 . . ?
N2B C34B H34B 107.7 . . ?
C33B C34B H34B 107.7 . . ?
C36B C35B C34B 121.5(16) . . ?
C36B C35B C40B 116.4(16) . . ?
C34B C35B C40B 121.7(16) . . ?
C35B C36B C37B 125.9(18) . . ?
C35B C36B H36B 117.1 . . ?
C37B C36B H36B 117.1 . . ?
C36B C37B C38B 117.0(17) . . ?
C36B C37B H37B 121.5 . . ?
C38B C37B H37B 121.5 . . ?
C39B C38B C37B 116.0(16) . . ?
C39B C38B H38B 122.0 . . ?
C37B C38B H38B 122.0 . . ?
C40B C39B C38B 122.8(17) . . ?
C40B C39B H39B 118.6 . . ?
C38B C39B H39B 118.6 . . ?
C39B C40B C35B 121.0(17) . . ?
C39B C40B H40B 119.5 . . ?
C35B C40B H40B 119.5 . . ?
N2B C41B C42B 122.5(15) . . ?
N2B C41B H41B 118.7 . . ?
C42B C41B H41B 118.7 . . ?
C47B C42B C43B 125.9(13) . . ?
C47B C42B C41B 120.4(14) . . ?
C43B C42B C41B 113.4(13) . . ?
C44B C43B C42B 118.5(13) . . ?
C44B C43B H43B 120.8 . . ?
C42B C43B H43B 120.8 . . ?
C43B C44B C45B 116.9(14) . . ?
C43B C44B H44B 121.6 . . ?
C45B C44B H44B 121.6 . . ?
C46B C45B C44B 122.3(13) . . ?
C46B C45B H45B 118.8 . . ?
C44B C45B H45B 118.8 . . ?
O9B C46B C45B 126.7(12) . . ?
O9B C46B C47B 114.8(11) . . ?
C45B C46B C47B 118.5(13) . . ?
O8B C47B C42B 128.2(12) . . ?
O8B C47B C46B 114.0(12) . . ?
C42B C47B C46B 117.7(13) . . ?
O9B C48B H48D 109.5 . . ?
O9B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
O9B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O11B C49B H49A 109.5 . . ?
O11B C49B H49B 109.5 . . ?
H49A C49B H49B 109.5 . . ?
O11B C49B H49C 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
N4B C50B C51B 172(2) . . ?
C50B C51B H51C 109.5 . . ?
C50B C51B H51D 109.5 . . ?
H51C C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51C C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
Mn1C Br1C Mn3C 71.13(6) . . ?
Mn1C Br2C Mn2C 71.02(7) . . ?
Mn2C Br3C Mn3C 70.68(6) . . ?
O1C Mn1C O2C 173.7(4) . . ?
O1C Mn1C O10C 93.0(4) . . ?
O2C Mn1C O10C 93.3(4) . . ?
O1C Mn1C N1C 84.1(4) . . ?
O2C Mn1C N1C 89.7(4) . . ?
O10C Mn1C N1C 176.2(4) . . ?
O1C Mn1C Br2C 93.7(3) . . ?
O2C Mn1C Br2C 85.9(3) . . ?
O10C Mn1C Br2C 85.6(3) . . ?
N1C Mn1C Br2C 97.0(3) . . ?
O1C Mn1C Br1C 89.1(3) . . ?
O2C Mn1C Br1C 92.4(3) . . ?
O10C Mn1C Br1C 83.3(3) . . ?
N1C Mn1C Br1C 94.2(3) . . ?
Br2C Mn1C Br1C 168.69(9) . . ?
O1C Mn1C Na1C 145.1(3) . . ?
O2C Mn1C Na1C 41.1(3) . . ?
O10C Mn1C Na1C 52.2(3) . . ?
N1C Mn1C Na1C 130.8(3) . . ?
Br2C Mn1C Na1C 83.72(10) . . ?
Br1C Mn1C Na1C 87.67(10) . . ?
O5C Mn2C O10C 91.8(4) . . ?
O5C Mn2C O4C 174.4(4) . . ?
O10C Mn2C O4C 93.8(4) . . ?
O5C Mn2C N2C 90.8(4) . . ?
O10C Mn2C N2C 177.4(4) . . ?
O4C Mn2C N2C 83.6(4) . . ?
O5C Mn2C Br3C 89.0(3) . . ?
O10C Mn2C Br3C 84.6(3) . . ?
O4C Mn2C Br3C 92.0(3) . . ?
N2C Mn2C Br3C 95.9(3) . . ?
O5C Mn2C Br2C 89.8(3) . . ?
O10C Mn2C Br2C 84.8(3) . . ?
O4C Mn2C Br2C 90.2(3) . . ?
N2C Mn2C Br2C 94.7(3) . . ?
Br3C Mn2C Br2C 169.29(9) . . ?
O5C Mn2C Na1C 39.5(3) . . ?
O10C Mn2C Na1C 52.5(3) . . ?
O4C Mn2C Na1C 146.1(3) . . ?
N2C Mn2C Na1C 130.0(3) . . ?
Br3C Mn2C Na1C 89.04(10) . . ?
Br2C Mn2C Na1C 83.28(10) . . ?
O10C Mn3C O7C 93.1(4) . . ?
O10C Mn3C O8C 90.8(4) . . ?
O7C Mn3C O8C 175.4(4) . . ?
O10C Mn3C N3C 178.0(4) . . ?
O7C Mn3C N3C 85.2(4) . . ?
O8C Mn3C N3C 90.8(4) . . ?
O10C Mn3C Br1C 84.5(3) . . ?
O7C Mn3C Br1C 89.9(3) . . ?
O8C Mn3C Br1C 88.0(3) . . ?
N3C Mn3C Br1C 94.4(3) . . ?
O10C Mn3C Br3C 83.9(3) . . ?
O7C Mn3C Br3C 88.6(3) . . ?
O8C Mn3C Br3C 94.3(3) . . ?
N3C Mn3C Br3C 97.1(3) . . ?
Br1C Mn3C Br3C 168.27(9) . . ?
O10C Mn3C Na1C 51.4(3) . . ?
O7C Mn3C Na1C 144.5(3) . . ?
O8C Mn3C Na1C 39.5(3) . . ?
N3C Mn3C Na1C 130.3(4) . . ?
Br1C Mn3C Na1C 87.06(10) . . ?
Br3C Mn3C Na1C 87.39(10) . . ?
O7C Mn4C O4C 98.2(3) . . ?
O7C Mn4C O1C 96.6(3) . . ?
O4C Mn4C O1C 94.0(3) . . ?
O7C Mn4C N5C 171.0(4) . . ?
O4C Mn4C N5C 85.3(4) . . ?
O1C Mn4C N5C 91.4(4) . . ?
O7C Mn4C O11C 91.6(4) . . ?
O4C Mn4C O11C 169.3(4) . . ?
O1C Mn4C O11C 88.9(3) . . ?
N5C Mn4C O11C 84.4(4) . . ?
O7C Mn4C N4C 87.2(4) . . ?
O4C Mn4C N4C 92.8(4) . . ?
O1C Mn4C N4C 171.7(4) . . ?
N5C Mn4C N4C 84.3(5) . . ?
O11C Mn4C N4C 83.5(4) . . ?
O5C Na1C O8C 102.4(3) . . ?
O5C Na1C O2C 105.8(4) . . ?
O8C Na1C O2C 102.4(3) . . ?
O5C Na1C O9C 153.0(4) . . ?
O8C Na1C O9C 68.3(3) . . ?
O2C Na1C O9C 101.1(4) . . ?
O5C Na1C O6C 67.2(3) . . ?
O8C Na1C O6C 106.7(4) . . ?
O2C Na1C O6C 151.0(4) . . ?
O9C Na1C O6C 90.6(3) . . ?
O5C Na1C O3C 105.4(4) . . ?
O8C Na1C O3C 151.9(4) . . ?
O2C Na1C O3C 66.2(3) . . ?
O9C Na1C O3C 88.1(3) . . ?
O6C Na1C O3C 87.9(3) . . ?
O5C Na1C O10C 65.2(3) . . ?
O8C Na1C O10C 63.2(3) . . ?
O2C Na1C O10C 66.8(3) . . ?
O9C Na1C O10C 124.9(3) . . ?
O6C Na1C O10C 126.8(3) . . ?
O3C Na1C O10C 126.5(3) . . ?
O5C Na1C Mn2C 31.6(2) . . ?
O8C Na1C Mn2C 84.2(3) . . ?
O2C Na1C Mn2C 84.9(3) . . ?
O9C Na1C Mn2C 152.5(3) . . ?
O6C Na1C Mn2C 97.1(3) . . ?
O3C Na1C Mn2C 118.4(3) . . ?
O10C Na1C Mn2C 33.68(19) . . ?
O5C Na1C Mn1C 85.4(2) . . ?
O8C Na1C Mn1C 82.5(3) . . ?
O2C Na1C Mn1C 32.5(2) . . ?
O9C Na1C Mn1C 117.0(3) . . ?
O6C Na1C Mn1C 152.3(3) . . ?
O3C Na1C Mn1C 95.8(3) . . ?
O10C Na1C Mn1C 34.24(19) . . ?
Mn2C Na1C Mn1C 57.13(9) . . ?
O5C Na1C Mn3C 82.3(2) . . ?
O8C Na1C Mn3C 31.2(2) . . ?
O2C Na1C Mn3C 85.2(2) . . ?
O9C Na1C Mn3C 96.9(2) . . ?
O6C Na1C Mn3C 120.0(3) . . ?
O3C Na1C Mn3C 151.5(3) . . ?
O10C Na1C Mn3C 32.1(2) . . ?
Mn2C Na1C Mn3C 56.44(9) . . ?
Mn1C Na1C Mn3C 56.94(9) . . ?
C1C O1C Mn1C 113.7(7) . . ?
C1C O1C Mn4C 123.7(7) . . ?
Mn1C O1C Mn4C 121.7(4) . . ?
C15C O2C Mn1C 125.0(9) . . ?
C15C O2C Na1C 121.5(8) . . ?
Mn1C O2C Na1C 106.3(4) . . ?
C14C O3C C16C 117.1(11) . . ?
C14C O3C Na1C 118.6(8) . . ?
C16C O3C Na1C 123.5(8) . . ?
C17C O4C Mn2C 113.4(7) . . ?
C17C O4C Mn4C 121.9(7) . . ?
Mn2C O4C Mn4C 120.9(4) . . ?
C31C O5C Mn2C 126.1(8) . . ?
C31C O5C Na1C 122.6(8) . . ?
Mn2C O5C Na1C 108.9(4) . . ?
C30C O6C C32C 119.7(11) . . ?
C30C O6C Na1C 117.5(8) . . ?
C32C O6C Na1C 122.8(8) . . ?
C33C O7C Mn3C 110.2(8) . . ?
C33C O7C Mn4C 124.7(7) . . ?
Mn3C O7C Mn4C 123.3(4) . . ?
C47C O8C Mn3C 126.0(7) . . ?
C47C O8C Na1C 121.8(8) . . ?
Mn3C O8C Na1C 109.3(4) . . ?
C48C O9C C46C 115.9(10) . . ?
C48C O9C Na1C 124.9(8) . . ?
C46C O9C Na1C 119.1(8) . . ?
Mn3C O10C Mn2C 120.3(5) . . ?
Mn3C O10C Mn1C 120.4(4) . . ?
Mn2C O10C Mn1C 117.3(5) . . ?
Mn3C O10C Na1C 96.5(4) . . ?
Mn2C O10C Na1C 93.8(3) . . ?
Mn1C O10C Na1C 93.6(3) . . ?
C53C O11C Mn4C 125.8(9) . . ?
C9C N1C C2C 123.8(11) . . ?
C9C N1C Mn1C 125.6(10) . . ?
C2C N1C Mn1C 110.6(8) . . ?
C25C N2C C18C 123.0(11) . . ?
C25C N2C Mn2C 127.8(9) . . ?
C18C N2C Mn2C 109.1(8) . . ?
C41C N3C C34C 122.8(12) . . ?
C41C N3C Mn3C 126.9(10) . . ?
C34C N3C Mn3C 110.2(9) . . ?
C49C N4C Mn4C 166.4(17) . . ?
C51C N5C Mn4C 125.5(10) . . ?
O1C C1C C2C 108.6(9) . . ?
O1C C1C H1F 110.0 . . ?
C2C C1C H1F 110.0 . . ?
O1C C1C H1G 110.0 . . ?
C2C C1C H1G 110.0 . . ?
H1F C1C H1G 108.4 . . ?
N1C C2C C3C 113.4(10) . . ?
N1C C2C C1C 102.6(10) . . ?
C3C C2C C1C 111.6(11) . . ?
N1C C2C H2C 109.7 . . ?
C3C C2C H2C 109.7 . . ?
C1C C2C H2C 109.7 . . ?
C4C C3C C8C 115.2(12) . . ?
C4C C3C C2C 130.3(13) . . ?
C8C C3C C2C 114.1(11) . . ?
C5C C4C C3C 127.0(15) . . ?
C5C C4C H4C 116.5 . . ?
C3C C4C H4C 116.5 . . ?
C4C C5C C6C 117.3(15) . . ?
C4C C5C H5C 121.4 . . ?
C6C C5C H5C 121.4 . . ?
C7C C6C C5C 121.0(14) . . ?
C7C C6C H6C 119.5 . . ?
C5C C6C H6C 119.5 . . ?
C6C C7C C8C 119.3(13) . . ?
C6C C7C H7C 120.3 . . ?
C8C C7C H7C 120.3 . . ?
C3C C8C C7C 119.3(12) . . ?
C3C C8C H8C 120.4 . . ?
C7C C8C H8C 120.4 . . ?
N1C C9C C10C 126.7(14) . . ?
N1C C9C H9C 116.7 . . ?
C10C C9C H9C 116.7 . . ?
C15C C10C C11C 120.1(14) . . ?
C15C C10C C9C 121.5(14) . . ?
C11C C10C C9C 118.0(14) . . ?
C12C C11C C10C 118.9(15) . . ?
C12C C11C H11C 120.6 . . ?
C10C C11C H11C 120.6 . . ?
C13C C12C C11C 117.7(15) . . ?
C13C C12C H12C 121.2 . . ?
C11C C12C H12C 121.2 . . ?
C14C C13C C12C 122.1(15) . . ?
C14C C13C H13C 119.0 . . ?
C12C C13C H13C 119.0 . . ?
O3C C14C C13C 124.1(14) . . ?
O3C C14C C15C 116.7(13) . . ?
C13C C14C C15C 118.9(15) . . ?
O2C C15C C14C 117.0(14) . . ?
O2C C15C C10C 123.2(13) . . ?
C14C C15C C10C 119.8(14) . . ?
O3C C16C H16G 109.5 . . ?
O3C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
O3C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
O4C C17C C18C 107.5(10) . . ?
O4C C17C H17E 110.2 . . ?
C18C C17C H17E 110.2 . . ?
O4C C17C H17F 110.2 . . ?
C18C C17C H17F 110.2 . . ?
H17E C17C H17F 108.5 . . ?
N2C C18C C17C 104.5(10) . . ?
N2C C18C C19C 112.2(9) . . ?
C17C C18C C19C 111.3(10) . . ?
N2C C18C H18C 109.6 . . ?
C17C C18C H18C 109.6 . . ?
C19C C18C H18C 109.6 . . ?
C20C C19C C24C 120.0 . . ?
C20C C19C C18C 117.1(7) . . ?
C24C C19C C18C 122.9(7) . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C C19C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C19C C24C H24C 120.0 . . ?
N2C C25C C26C 123.2(12) . . ?
N2C C25C H25C 118.4 . . ?
C26C C25C H25C 118.4 . . ?
C31C C26C C27C 119.8(12) . . ?
C31C C26C C25C 122.1(11) . . ?
C27C C26C C25C 117.9(12) . . ?
C28C C27C C26C 124.0(13) . . ?
C28C C27C H27C 118.0 . . ?
C26C C27C H27C 118.0 . . ?
C27C C28C C29C 116.9(12) . . ?
C27C C28C H28C 121.5 . . ?
C29C C28C H28C 121.5 . . ?
C30C C29C C28C 119.5(12) . . ?
C30C C29C H29C 120.3 . . ?
C28C C29C H29C 120.3 . . ?
O6C C30C C29C 122.6(12) . . ?
O6C C30C C31C 115.4(11) . . ?
C29C C30C C31C 121.9(13) . . ?
O5C C31C C26C 125.4(12) . . ?
O5C C31C C30C 116.7(12) . . ?
C26C C31C C30C 117.6(12) . . ?
O6C C32C H32G 109.5 . . ?
O6C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
O6C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
O7C C33C C34C 112.2(10) . . ?
O7C C33C H33E 109.2 . . ?
C34C C33C H33E 109.2 . . ?
O7C C33C H33F 109.2 . . ?
C34C C33C H33F 109.2 . . ?
H33E C33C H33F 107.9 . . ?
N3C C34C C35C 114.7(12) . . ?
N3C C34C C33C 103.4(11) . . ?
C35C C34C C33C 111.4(11) . . ?
N3C C34C H34C 109.0 . . ?
C35C C34C H34C 109.0 . . ?
C33C C34C H34C 109.0 . . ?
C36C C35C C40C 115.9(13) . . ?
C36C C35C C34C 121.1(14) . . ?
C40C C35C C34C 122.8(13) . . ?
C37C C36C C35C 126.3(17) . . ?
C37C C36C H36C 116.9 . . ?
C35C C36C H36C 116.9 . . ?
C36C C37C C38C 116.8(18) . . ?
C36C C37C H37C 121.6 . . ?
C38C C37C H37C 121.6 . . ?
C37C C38C C39C 122.3(17) . . ?
C37C C38C H38C 118.9 . . ?
C39C C38C H38C 118.9 . . ?
C40C C39C C38C 117.1(16) . . ?
C40C C39C H39C 121.5 . . ?
C38C C39C H39C 121.5 . . ?
C39C C40C C35C 121.6(14) . . ?
C39C C40C H40C 119.2 . . ?
C35C C40C H40C 119.2 . . ?
N3C C41C C42C 126.0(12) . . ?
N3C C41C H41C 117.0 . . ?
C42C C41C H41C 117.0 . . ?
C47C C42C C41C 120.3(12) . . ?
C47C C42C C43C 119.9(12) . . ?
C41C C42C C43C 119.3(12) . . ?
C44C C43C C42C 122.5(15) . . ?
C44C C43C H43C 118.7 . . ?
C42C C43C H43C 118.7 . . ?
C43C C44C C45C 115.8(16) . . ?
C43C C44C H44C 122.1 . . ?
C45C C44C H44C 122.1 . . ?
C46C C45C C44C 128.6(15) . . ?
C46C C45C H45C 115.7 . . ?
C44C C45C H45C 115.7 . . ?
C45C C46C O9C 131.0(12) . . ?
C45C C46C C47C 116.5(13) . . ?
O9C C46C C47C 112.4(12) . . ?
O8C C47C C42C 125.9(12) . . ?
O8C C47C C46C 117.7(12) . . ?
C42C C47C C46C 116.4(13) . . ?
O9C C48C H48G 109.5 . . ?
O9C C48C H48H 109.5 . . ?
H48G C48C H48H 109.5 . . ?
O9C C48C H48I 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
N4C C49C C50C 173(2) . . ?
C49C C50C H50G 109.5 . . ?
C49C C50C H50H 109.5 . . ?
H50G C50C H50H 109.5 . . ?
C49C C50C H50I 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
N5C C51C C52C 150.0(16) . . ?
C51C C52C H52G 109.5 . . ?
C51C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C51C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
O11C C53C H53G 109.5 . . ?
O11C C53C H53H 109.5 . . ?
H53G C53C H53H 109.5 . . ?
O11C C53C H53I 109.5 . . ?
H53G C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
Mn1D Br1D Mn2D 69.12(6) . . ?
Mn2D Br2D Mn3D 72.27(6) . . ?
Mn3D Br3D Mn1D 71.88(6) . . ?
O1D Mn1D O10D 94.2(4) . . ?
O1D Mn1D O2D 174.3(3) . . ?
O10D Mn1D O2D 91.4(4) . . ?
O1D Mn1D N1D 83.4(4) . . ?
O10D Mn1D N1D 177.6(4) . . ?
O2D Mn1D N1D 91.0(4) . . ?
O1D Mn1D Br3D 92.2(3) . . ?
O10D Mn1D Br3D 83.7(3) . . ?
O2D Mn1D Br3D 89.3(3) . . ?
N1D Mn1D Br3D 96.7(3) . . ?
O1D Mn1D Br1D 94.3(3) . . ?
O10D Mn1D Br1D 86.7(3) . . ?
O2D Mn1D Br1D 85.1(3) . . ?
N1D Mn1D Br1D 93.1(3) . . ?
Br3D Mn1D Br1D 168.75(8) . . ?
O1D Mn1D Mn2D 89.2(3) . . ?
O10D Mn1D Mn2D 32.0(3) . . ?
O2D Mn1D Mn2D 95.1(2) . . ?
N1D Mn1D Mn2D 147.3(3) . . ?
Br3D Mn1D Mn2D 115.45(7) . . ?
Br1D Mn1D Mn2D 55.59(6) . . ?
O1D Mn1D Na1D 146.0(3) . . ?
O10D Mn1D Na1D 51.8(3) . . ?
O2D Mn1D Na1D 39.5(2) . . ?
N1D Mn1D Na1D 130.5(3) . . ?
Br3D Mn1D Na1D 85.65(10) . . ?
Br1D Mn1D Na1D 83.81(10) . . ?
Mn2D Mn1D Na1D 61.82(10) . . ?
O4D Mn2D O10D 93.8(4) . . ?
O4D Mn2D O5D 173.5(4) . . ?
O10D Mn2D O5D 92.8(4) . . ?
O4D Mn2D N2D 83.2(5) . . ?
O10D Mn2D N2D 175.9(5) . . ?
O5D Mn2D N2D 90.3(5) . . ?
O4D Mn2D Br2D 91.9(2) . . ?
O10D Mn2D Br2D 82.8(2) . . ?
O5D Mn2D Br2D 88.9(3) . . ?
N2D Mn2D Br2D 100.0(3) . . ?
O4D Mn2D Br1D 88.9(2) . . ?
O10D Mn2D Br1D 86.3(2) . . ?
O5D Mn2D Br1D 91.6(3) . . ?
N2D Mn2D Br1D 90.9(3) . . ?
Br2D Mn2D Br1D 169.03(9) . . ?
O4D Mn2D Mn1D 86.0(3) . . ?
O10D Mn2D Mn1D 31.8(2) . . ?
O5D Mn2D Mn1D 99.6(3) . . ?
N2D Mn2D Mn1D 144.7(3) . . ?
Br2D Mn2D Mn1D 113.85(8) . . ?
Br1D Mn2D Mn1D 55.28(5) . . ?
O4D Mn2D Na1D 146.2(3) . . ?
O10D Mn2D Na1D 52.8(3) . . ?
O5D Mn2D Na1D 40.3(3) . . ?
N2D Mn2D Na1D 129.9(4) . . ?
Br2D Mn2D Na1D 88.96(10) . . ?
Br1D Mn2D Na1D 84.35(9) . . ?
Mn1D Mn2D Na1D 63.00(9) . . ?
O8D Mn3D O10D 93.1(4) . . ?
O8D Mn3D O7D 173.3(4) . . ?
O10D Mn3D O7D 93.2(4) . . ?
O8D Mn3D N3D 90.6(4) . . ?
O10D Mn3D N3D 175.2(4) . . ?
O7D Mn3D N3D 83.2(4) . . ?
O8D Mn3D Br3D 89.7(3) . . ?
O10D Mn3D Br3D 84.8(3) . . ?
O7D Mn3D Br3D 88.7(3) . . ?
N3D Mn3D Br3D 98.2(3) . . ?
O8D Mn3D Br2D 94.6(3) . . ?
O10D Mn3D Br2D 81.7(3) . . ?
O7D Mn3D Br2D 88.5(3) . . ?
N3D Mn3D Br2D 95.0(3) . . ?
Br3D Mn3D Br2D 166.05(8) . . ?
O8D Mn3D Na1D 40.6(2) . . ?
O10D Mn3D Na1D 52.5(3) . . ?
O7D Mn3D Na1D 145.7(3) . . ?
N3D Mn3D Na1D 131.1(3) . . ?
Br3D Mn3D Na1D 86.68(10) . . ?
Br2D Mn3D Na1D 87.95(10) . . ?
O4D Mn4D O7D 109.9(4) . . ?
O4D Mn4D O1D 92.3(3) . . ?
O7D Mn4D O1D 95.3(3) . . ?
O4D Mn4D O5W 89.3(3) . . ?
O7D Mn4D O5W 83.5(3) . . ?
O1D Mn4D O5W 178.3(3) . . ?
O4D Mn4D Br4D 127.2(3) . . ?
O7D Mn4D Br4D 121.2(3) . . ?
O1D Mn4D Br4D 95.4(2) . . ?
O5W Mn4D Br4D 84.3(2) . . ?
O5D Na1D O2D 103.9(4) . . ?
O5D Na1D O8D 101.5(3) . . ?
O2D Na1D O8D 100.9(3) . . ?
O5D Na1D O6D 66.0(4) . . ?
O2D Na1D O6D 158.7(4) . . ?
O8D Na1D O6D 99.5(3) . . ?
O5D Na1D O9D 143.9(4) . . ?
O2D Na1D O9D 111.8(3) . . ?
O8D Na1D O9D 67.1(3) . . ?
O6D Na1D O9D 81.8(3) . . ?
O5D Na1D O3D 117.4(4) . . ?
O2D Na1D O3D 64.7(3) . . ?
O8D Na1D O3D 140.5(4) . . ?
O6D Na1D O3D 102.2(3) . . ?
O9D Na1D O3D 83.8(3) . . ?
O5D Na1D O10D 64.6(3) . . ?
O2D Na1D O10D 63.7(3) . . ?
O8D Na1D O10D 63.4(3) . . ?
O6D Na1D O10D 121.9(3) . . ?
O9D Na1D O10D 127.6(3) . . ?
O3D Na1D O10D 126.7(3) . . ?
O5D Na1D Mn2D 31.6(2) . . ?
O2D Na1D Mn2D 81.5(2) . . ?
O8D Na1D Mn2D 84.2(2) . . ?
O6D Na1D Mn2D 94.7(3) . . ?
O9D Na1D Mn2D 149.9(3) . . ?
O3D Na1D Mn2D 125.9(3) . . ?
O10D Na1D Mn2D 33.3(2) . . ?
O5D Na1D Mn3D 82.7(3) . . ?
O2D Na1D Mn3D 82.2(2) . . ?
O8D Na1D Mn3D 30.7(2) . . ?
O6D Na1D Mn3D 113.5(3) . . ?
O9D Na1D Mn3D 96.5(3) . . ?
O3D Na1D Mn3D 144.0(3) . . ?
O10D Na1D Mn3D 32.70(18) . . ?
Mn2D Na1D Mn3D 57.37(9) . . ?
O5D Na1D Mn1D 84.0(3) . . ?
O2D Na1D Mn1D 31.1(2) . . ?
O8D Na1D Mn1D 81.8(2) . . ?
O6D Na1D Mn1D 149.7(3) . . ?
O9D Na1D Mn1D 125.2(3) . . ?
O3D Na1D Mn1D 95.0(3) . . ?
O10D Na1D Mn1D 32.62(17) . . ?
Mn2D Na1D Mn1D 55.18(9) . . ?
Mn3D Na1D Mn1D 55.56(9) . . ?
C9D N1D C2D 120.7(10) . . ?
C9D N1D Mn1D 128.7(9) . . ?
C2D N1D Mn1D 110.6(7) . . ?
C25D N2D C18D 119.8(13) . . ?
C25D N2D Mn2D 127.4(11) . . ?
C18D N2D Mn2D 112.7(9) . . ?
C41D N3D C34D 123.9(11) . . ?
C41D N3D Mn3D 125.2(9) . . ?
C34D N3D Mn3D 110.8(8) . . ?
C1D O1D Mn1D 111.0(7) . . ?
C1D O1D Mn4D 123.1(7) . . ?
Mn1D O1D Mn4D 117.6(4) . . ?
C15D O2D Mn1D 127.3(8) . . ?
C15D O2D Na1D 123.3(8) . . ?
Mn1D O2D Na1D 109.4(4) . . ?
C14D O3D C16D 119.8(11) . . ?
C14D O3D Na1D 116.4(9) . . ?
C16D O3D Na1D 123.3(8) . . ?
C17D O4D Mn2D 114.8(8) . . ?
C17D O4D Mn4D 122.7(7) . . ?
Mn2D O4D Mn4D 118.5(4) . . ?
C31D O5D Mn2D 127.4(9) . . ?
C31D O5D Na1D 122.3(9) . . ?
Mn2D O5D Na1D 108.1(4) . . ?
C30D O6D C32D 119.4(11) . . ?
C30D O6D Na1D 114.0(9) . . ?
C32D O6D Na1D 125.0(8) . . ?
C33D O7D Mn3D 115.9(7) . . ?
C33D O7D Mn4D 124.3(7) . . ?
Mn3D O7D Mn4D 119.8(4) . . ?
C47D O8D Mn3D 130.5(8) . . ?
C47D O8D Na1D 118.8(7) . . ?
Mn3D O8D Na1D 108.7(4) . . ?
C46D O9D C48D 120.5(10) . . ?
C46D O9D Na1D 116.0(7) . . ?
C48D O9D Na1D 122.8(8) . . ?
Mn3D O10D Mn1D 118.7(5) . . ?
Mn3D O10D Mn2D 123.1(4) . . ?
Mn1D O10D Mn2D 116.2(4) . . ?
Mn3D O10D Na1D 94.8(4) . . ?
Mn1D O10D Na1D 95.5(3) . . ?
Mn2D O10D Na1D 93.9(3) . . ?
O1D C1D C2D 111.2(11) . . ?
O1D C1D H1DE 109.4 . . ?
C2D C1D H1DE 109.4 . . ?
O1D C1D H1DF 109.4 . . ?
C2D C1D H1DF 109.4 . . ?
H1DE C1D H1DF 108.0 . . ?
C1D C2D C3D 113.9(11) . . ?
C1D C2D N1D 106.4(10) . . ?
C3D C2D N1D 113.2(10) . . ?
C1D C2D H2D 107.7 . . ?
C3D C2D H2D 107.7 . . ?
N1D C2D H2D 107.7 . . ?
C4D C3D C8D 120.9(13) . . ?
C4D C3D C2D 120.6(14) . . ?
C8D C3D C2D 118.4(12) . . ?
C3D C4D C5D 116.5(14) . . ?
C3D C4D H4D 121.7 . . ?
C5D C4D H4D 121.7 . . ?
C6D C5D C4D 122.1(15) . . ?
C6D C5D H5D 118.9 . . ?
C4D C5D H5D 118.9 . . ?
C5D C6D C7D 119.2(15) . . ?
C5D C6D H6D 120.4 . . ?
C7D C6D H6D 120.4 . . ?
C8D C7D C6D 120.7(15) . . ?
C8D C7D H7D 119.6 . . ?
C6D C7D H7D 119.6 . . ?
C7D C8D C3D 120.0(14) . . ?
C7D C8D H8D 120.0 . . ?
C3D C8D H8D 120.0 . . ?
N1D C9D C10D 122.7(12) . . ?
N1D C9D H9D 118.7 . . ?
C10D C9D H9D 118.7 . . ?
C15D C10D C11D 121.0(12) . . ?
C15D C10D C9D 122.6(11) . . ?
C11D C10D C9D 116.2(12) . . ?
C49D C11D C10D 119.4(14) . . ?
C49D C11D H11D 120.3 . . ?
C10D C11D H11D 120.3 . . ?
C14D C13D C49D 125.2(14) . . ?
C14D C13D H13D 117.4 . . ?
C49D C13D H13D 117.4 . . ?
O3D C14D C13D 126.9(14) . . ?
O3D C14D C15D 118.2(12) . . ?
C13D C14D C15D 114.8(13) . . ?
O2D C15D C10D 126.1(12) . . ?
O2D C15D C14D 114.0(11) . . ?
C10D C15D C14D 119.8(11) . . ?
O3D C16D H16J 109.5 . . ?
O3D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
O3D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
O4D C17D C18D 105.9(10) . . ?
O4D C17D H17G 110.6 . . ?
C18D C17D H17G 110.6 . . ?
O4D C17D H17H 110.6 . . ?
C18D C17D H17H 110.6 . . ?
H17G C17D H17H 108.7 . . ?
C19D C18D N2D 121.2(12) . . ?
C19D C18D C17D 111.0(12) . . ?
N2D C18D C17D 102.5(11) . . ?
C19D C18D H18D 107.1 . . ?
N2D C18D H18D 107.1 . . ?
C17D C18D H18D 107.1 . . ?
C20D C19D C24D 110.9(13) . . ?
C20D C19D C18D 121.1(12) . . ?
C24D C19D C18D 127.2(13) . . ?
C19D C20D C21D 121.8(13) . . ?
C19D C20D H19D 119.1 . . ?
C21D C20D H19D 119.1 . . ?
C22D C21D C20D 119.2(16) . . ?
C22D C21D H21D 120.4 . . ?
C20D C21D H21D 120.4 . . ?
C21D C22D C23D 122.0(18) . . ?
C21D C22D H22D 119.0 . . ?
C23D C22D H22D 119.0 . . ?
C24D C23D C22D 118.6(18) . . ?
C24D C23D H23D 120.7 . . ?
C22D C23D H23D 120.7 . . ?
C23D C24D C19D 126.3(18) . . ?
C23D C24D H24D 116.9 . . ?
C19D C24D H24D 116.9 . . ?
N2D C25D C26D 123.6(14) . . ?
N2D C25D H25D 118.2 . . ?
C26D C25D H25D 118.2 . . ?
C25D C26D C27D 118.3(15) . . ?
C25D C26D C31D 124.2(13) . . ?
C27D C26D C31D 117.5(15) . . ?
C26D C27D C28D 118.2(16) . . ?
C26D C27D H27D 120.9 . . ?
C28D C27D H27D 120.9 . . ?
C29D C28D C27D 121.0(17) . . ?
C29D C28D H28D 119.5 . . ?
C27D C28D H28D 119.5 . . ?
C28D C29D C30D 122.2(16) . . ?
C28D C29D H29D 118.9 . . ?
C30D C29D H29D 118.9 . . ?
C31D C30D O6D 119.0(14) . . ?
C31D C30D C29D 118.8(15) . . ?
O6D C30D C29D 122.2(14) . . ?
O5D C31D C30D 116.9(13) . . ?
O5D C31D C26D 121.7(13) . . ?
C30D C31D C26D 121.4(13) . . ?
O6D C32D H32J 109.5 . . ?
O6D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
O6D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
O7D C33D C34D 106.8(10) . . ?
O7D C33D H33G 110.4 . . ?
C34D C33D H33G 110.4 . . ?
O7D C33D H33H 110.4 . . ?
C34D C33D H33H 110.4 . . ?
H33G C33D H33H 108.6 . . ?
C35D C34D N3D 115.0(11) . . ?
C35D C34D C33D 116.2(11) . . ?
N3D C34D C33D 105.5(9) . . ?
C35D C34D H34D 106.5 . . ?
N3D C34D H34D 106.5 . . ?
C33D C34D H34D 106.5 . . ?
C40D C35D C36D 115.3(13) . . ?
C40D C35D C34D 123.1(13) . . ?
C36D C35D C34D 121.6(12) . . ?
C37D C36D C35D 121.1(14) . . ?
C37D C36D H36D 119.5 . . ?
C35D C36D H36D 119.5 . . ?
C36D C37D C38D 118.8(14) . . ?
C36D C37D H37D 120.6 . . ?
C38D C37D H37D 120.6 . . ?
C39D C38D C37D 121.4(14) . . ?
C39D C38D H38D 119.3 . . ?
C37D C38D H38D 119.3 . . ?
C38D C39D C40D 122.6(14) . . ?
C38D C39D H39D 118.7 . . ?
C40D C39D H39D 118.7 . . ?
C35D C40D C39D 120.7(14) . . ?
C35D C40D H40D 119.6 . . ?
C39D C40D H40D 119.6 . . ?
N3D C41D C42D 128.0(12) . . ?
N3D C41D H41D 116.0 . . ?
C42D C41D H41D 116.0 . . ?
C43D C42D C47D 120.4(13) . . ?
C43D C42D C41D 118.1(12) . . ?
C47D C42D C41D 121.6(12) . . ?
C42D C43D C44D 119.0(13) . . ?
C42D C43D H43D 120.5 . . ?
C44D C43D H43D 120.5 . . ?
C45D C44D C43D 120.3(14) . . ?
C45D C44D H44D 119.9 . . ?
C43D C44D H44D 119.9 . . ?
C44D C45D C46D 119.1(15) . . ?
C44D C45D H45D 120.4 . . ?
C46D C45D H45D 120.4 . . ?
C47D C46D O9D 115.9(11) . . ?
C47D C46D C45D 123.4(13) . . ?
O9D C46D C45D 120.6(12) . . ?
O8D C47D C46D 121.4(11) . . ?
O8D C47D C42D 121.0(11) . . ?
C46D C47D C42D 117.5(12) . . ?
O9D C48D H48J 109.5 . . ?
O9D C48D H48K 109.5 . . ?
H48J C48D H48K 109.5 . . ?
O9D C48D H48L 109.5 . . ?
H48J C48D H48L 109.5 . . ?
H48K C48D H48L 109.5 . . ?
C11D C49D C13D 119.2(14) . . ?
C11D C49D H49D 120.4 . . ?
C13D C49D H49D 120.4 . . ?
N1W C1W C2W 175(2) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N2W C3W C4W 167(2) . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
N3W C5W C6W 179(2) . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
N4W C7W C8W 174(2) . . ?
C7W C8W H8WA 109.5 . . ?
C7W C8W H8WB 109.5 . . ?
H8WA C8W H8WB 109.5 . . ?
C7W C8W H8WC 109.5 . . ?
H8WA C8W H8WC 109.5 . . ?
H8WB C8W H8WC 109.5 . . ?
N5W C9W C10W 177(2) . . ?
C9W C10W H10A 109.5 . . ?
C9W C10W H10B 109.5 . . ?
H10A C10W H10B 109.5 . . ?
C9W C10W H10C 109.5 . . ?
H10A C10W H10C 109.5 . . ?
H10B C10W H10C 109.5 . . ?
N6W C11W C12W 174.7(18) . . ?
C11W C12W H12E 109.5 . . ?
C11W C12W H12F 109.5 . . ?
H12E C12W H12F 109.5 . . ?
C11W C12W H12G 109.5 . . ?
H12E C12W H12G 109.5 . . ?
H12F C12W H12G 109.5 . . ?
O1W C13W H13W 109.5 . . ?
O1W C13W H13Y 109.5 . . ?
H13W C13W H13Y 109.5 . . ?
O1W C13W H13Z 109.5 . . ?
H13W C13W H13Z 109.5 . . ?
H13Y C13W H13Z 109.5 . . ?
O2W C14W H14M 109.5 . . ?
O2W C14W H14N 109.5 . . ?
H14M C14W H14N 109.5 . . ?
O2W C14W H14O 109.5 . . ?
H14M C14W H14O 109.5 . . ?
H14N C14W H14O 109.5 . . ?
O3W C15W H15A 109.5 . . ?
O3W C15W H15B 109.5 . . ?
H15A C15W H15B 109.5 . . ?
O3W C15W H15C 109.5 . . ?
H15A C15W H15C 109.5 . . ?
H15B C15W H15C 109.5 . . ?
O4W C16W H16M 109.5 . . ?
O4W C16W H16N 109.5 . . ?
H16M C16W H16N 109.5 . . ?
O4W C16W H16O 109.5 . . ?
H16M C16W H16O 109.5 . . ?
H16N C16W H16O 109.5 . . ?
O6W C17W H17M 109.5 . . ?
O6W C17W H17N 109.5 . . ?
H17M C17W H17N 109.5 . . ?
O6W C17W H17O 109.5 . . ?
H17M C17W H17O 109.5 . . ?
H17N C17W H17O 109.5 . . ?

_refine_diff_density_max         2.154
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.144



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_preparation       ', Magnetic properties'
