# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1478402'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cl4 Fe4 N8 O16, 8(C3 H7 N O)'
_chemical_formula_sum            'C62 H88 Cl4 Fe4 N16 O24'
_chemical_formula_weight         1806.68

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.284(3)
_cell_length_b                   26.284(3)
_cell_length_c                   12.9228(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8928(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.45

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_process_details   'SADABS, (Sheldrick,2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30373
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         24.844
_diffrn_reflns_theta_full        24.844
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3857
_reflns_number_gt                2880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1214P)²+30.6488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     251
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.032
_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
Fe1 Fe 0.87042(2) 0.24610(2) 0.10693(5) 0.0376(3) Uani 1 1 d . . . . .
C1 C 0.82341(16) 0.30252(16) 0.2795(4) 0.0422(10) Uani 1 1 d . . . . .
C2 C 0.85283(16) 0.34729(16) 0.2706(4) 0.0438(11) Uani 1 1 d . . . . .
C3 C 0.8403(2) 0.39038(19) 0.3288(4) 0.0597(14) Uani 1 1 d . . . . .
H3 H 0.8602 0.4204 0.3234 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7992(3) 0.3890(2) 0.3934(6) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.7693(2) 0.3450(2) 0.4036(5) 0.0745(18) Uani 1 1 d . . . . .
H5 H 0.7409 0.3447 0.4490 0.089 Uiso 1 1 calc R U . . .
C6 C 0.78129(19) 0.3033(2) 0.3482(4) 0.0563(13) Uani 1 1 d . . . . .
H6 H 0.7610 0.2735 0.3554 0.068 Uiso 1 1 calc R U . . .
C7 C 0.89713(16) 0.35140(15) 0.2004(3) 0.0392(10) Uani 1 1 d . . . . .
C8 C 0.95033(15) 0.29259(16) -0.0070(3) 0.0388(10) Uani 1 1 d . . . . .
C9 C 0.98973(17) 0.29832(17) -0.0886(3) 0.0426(10) Uani 1 1 d . . . . .
H9A H 1.0219 0.3091 -0.0555 0.051 Uiso 1 1 calc R U . . .
H9B H 0.9791 0.3258 -0.1363 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0000 0.2500 -0.1522(5) 0.0443(15) Uani 1 2 d S T P . .
H10A H 0.9703 0.2437 -0.1975 0.053 Uiso 0.5 1 calc R U P . .
H10B H 1.0297 0.2563 -0.1975 0.053 Uiso 0.5 1 calc R U P . .
C11 C 0.7011(6) 0.4365(4) 0.0901(14) 0.269(11) Uani 1 1 d . . . . .
H11A H 0.7379 0.4422 0.0842 0.404 Uiso 1 1 calc R U . . .
H11B H 0.6856 0.4646 0.1285 0.404 Uiso 1 1 calc R U . . .
H11C H 0.6862 0.4347 0.0207 0.404 Uiso 1 1 calc R U . . .
C12 C 0.6564(5) 0.3933(4) 0.2261(10) 0.189(7) Uani 1 1 d . . . . .
H12A H 0.6226 0.4010 0.1982 0.283 Uiso 1 1 calc R U . . .
H12B H 0.6667 0.4204 0.2737 0.283 Uiso 1 1 calc R U . . .
H12C H 0.6552 0.3608 0.2634 0.283 Uiso 1 1 calc R U . . .
C13 C 0.7190(3) 0.3501(3) 0.1228(6) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.7133 0.3211 0.1653 0.106 Uiso 1 1 calc R U . . .
C14 C 0.8346(10) 0.2567(10) 0.6115(17) 0.374(16) Uani 1 1 d D U . . .
H14A H 0.8049 0.2480 0.5691 0.561 Uiso 1 1 d R U . . .
H14B H 0.8648 0.2591 0.5673 0.561 Uiso 1 1 d R U . . .
H14C H 0.8287 0.2895 0.6456 0.561 Uiso 1 1 d R U . . .
C15 C 0.8641(11) 0.1647(10) 0.667(3) 0.67(4) Uani 1 1 d D U . . .
H15A H 0.8854 0.1631 0.6046 1.002 Uiso 1 1 d R U . . .
H15B H 0.8340 0.1432 0.6572 1.002 Uiso 1 1 d R U . . .
H15C H 0.8836 0.1525 0.7265 1.002 Uiso 1 1 d R U . . .
C16 C 0.8373(6) 0.2255(6) 0.7912(14) 0.258(10) Uani 1 1 d D U . . .
H16 H 0.8433 0.2008 0.8436 0.310 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78359(10) 0.44282(8) 0.4670(2) 0.1429(12) Uani 1 1 d . . . . .
N1 N 0.90657(12) 0.31387(13) 0.1360(3) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.94988(13) 0.32351(13) 0.0737(3) 0.0382(8) Uani 1 1 d . . . . .
N3 N 0.6921(2) 0.3899(2) 0.1435(5) 0.095(2) Uani 1 1 d . . . . .
N4 N 0.8453(6) 0.2160(8) 0.6853(16) 0.330(10) Uani 1 1 d D U . . .
O1 O 0.83209(12) 0.25997(11) 0.2280(3) 0.0486(8) Uani 1 1 d . . . . .
O2 O 0.92594(11) 0.39122(10) 0.2051(3) 0.0439(8) Uani 1 1 d . . . . .
O3 O 0.91588(11) 0.25829(12) -0.0189(2) 0.0446(7) Uani 1 1 d . . . . .
O4 O 0.80980(12) 0.26794(13) 0.0168(3) 0.0573(9) Uani 1 1 d D . . . .
H4A H 0.7931 0.2923 0.0371 0.086 Uiso 1 1 d DR U . . .
H4B H 0.8181 0.2674 -0.0443 0.086 Uiso 1 1 d DR U . . .
O5 O 0.7497(2) 0.3456(2) 0.0573(5) 0.115(2) Uani 1 1 d . . . . .
O6 O 0.8205(4) 0.2719(6) 0.8107(9) 0.278(6) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.897(3) . ?
Fe1 O2 2.034(3) 12_756 ?
Fe1 O3 2.043(3) . ?
Fe1 N1 2.053(3) . ?
Fe1 O4 2.055(3) . ?
Fe1 N2 2.110(4) 12_756 ?
C1 O1 1.321(5) . ?
C1 C2 1.413(6) . ?
C1 C6 1.419(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.479(6) . ?
C3 C4 1.365(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(8) . ?
C4 Cl1 1.754(6) . ?
C5 C6 1.348(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.293(5) . ?
C7 N1 1.315(5) . ?
C8 O3 1.287(5) . ?
C8 N2 1.323(6) . ?
C8 C9 1.485(6) . ?
C9 C10 1.537(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C9 1.537(5) 6_654 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.426(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.425(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O5 1.176(8) . ?
C13 N3 1.291(8) . ?
C13 H13 0.9500 . ?
C14 N4 1.461(10) . ?
C14 H14A 0.9799 . ?
C14 H14B 0.9801 . ?
C14 H14C 0.9801 . ?
C15 N4 1.457(10) . ?
C15 H15A 0.9801 . ?
C15 H15B 0.9798 . ?
C15 H15C 0.9800 . ?
C16 O6 1.322(9) . ?
C16 N4 1.407(10) . ?
C16 H16 0.9500 . ?
N1 N2 1.417(5) . ?
N2 Fe1 2.110(4) 15_665 ?
O2 Fe1 2.034(3) 15_665 ?
O4 H4A 0.8199 . ?
O4 H4B 0.8200 . ?

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 Fe1 O2 114.80(13) . 12_756 ?
O1 Fe1 O3 159.59(13) . . ?
O2 Fe1 O3 85.21(12) 12_756 . ?
O1 Fe1 N1 85.88(13) . . ?
O2 Fe1 N1 158.15(13) 12_756 . ?
O3 Fe1 N1 74.87(13) . . ?
O1 Fe1 O4 90.11(15) . . ?
O2 Fe1 O4 85.03(13) 12_756 . ?
O3 Fe1 O4 87.63(14) . . ?
N1 Fe1 O4 102.71(14) . . ?
O1 Fe1 N2 97.53(15) . 12_756 ?
O2 Fe1 N2 75.55(13) 12_756 12_756 ?
O3 Fe1 N2 91.15(13) . 12_756 ?
N1 Fe1 N2 95.65(13) . 12_756 ?
O4 Fe1 N2 160.58(14) . 12_756 ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C6 117.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 117.1(4) . . ?
C1 C2 C7 122.8(4) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 Cl1 119.7(4) . . ?
C5 C4 Cl1 118.8(4) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
O2 C7 N1 121.7(4) . . ?
O2 C7 C2 119.4(4) . . ?
N1 C7 C2 118.8(4) . . ?
O3 C8 N2 121.2(4) . . ?
O3 C8 C9 118.5(4) . . ?
N2 C8 C9 120.2(4) . . ?
C8 C9 C10 114.7(4) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C9 115.3(5) 6_654 . ?
C9 C10 H10A 108.5 6_654 . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 6_654 . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 N3 127.2(7) . . ?
O5 C13 H13 116.4 . . ?
N3 C13 H13 116.4 . . ?
N4 C14 H14A 110.3 . . ?
N4 C14 H14B 105.6 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 112.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 111.5 . . ?
N4 C15 H15B 106.3 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 110.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 N4 113.5(15) . . ?
O6 C16 H16 123.3 . . ?
N4 C16 H16 123.3 . . ?
C7 N1 N2 112.2(3) . . ?
C7 N1 Fe1 132.8(3) . . ?
N2 N1 Fe1 115.0(2) . . ?
C8 N2 N1 110.2(3) . . ?
C8 N2 Fe1 139.4(3) . 15_665 ?
N1 N2 Fe1 110.2(3) . 15_665 ?
C13 N3 C12 124.5(7) . . ?
C13 N3 C11 120.3(7) . . ?
C12 N3 C11 114.8(7) . . ?
C16 N4 C15 112.0(14) . . ?
C16 N4 C14 118.5(15) . . ?
C15 N4 C14 130(2) . . ?
C1 O1 Fe1 132.0(3) . . ?
C7 O2 Fe1 113.0(3) . 15_665 ?
C8 O3 Fe1 115.2(3) . . ?
Fe1 O4 H4A 116.9 . . ?
Fe1 O4 H4B 109.5 . . ?
H4A O4 H4B 117.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 180.0(5) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
O1 C1 C2 C7 0.6(8) . . . . ?
C6 C1 C2 C7 -179.1(5) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C7 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C2 C3 C4 Cl1 179.7(5) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
Cl1 C4 C5 C6 -179.3(6) . . . . ?
C4 C5 C6 C1 -0.2(10) . . . . ?
O1 C1 C6 C5 -179.6(6) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C3 C2 C7 O2 8.7(7) . . . . ?
C1 C2 C7 O2 -171.8(4) . . . . ?
C3 C2 C7 N1 -172.3(5) . . . . ?
C1 C2 C7 N1 7.1(7) . . . . ?
O3 C8 C9 C10 -25.8(5) . . . . ?
N2 C8 C9 C10 156.7(4) . . . . ?
C8 C9 C10 C9 -50.7(3) . . . 6_654 ?
O2 C7 N1 N2 -1.5(6) . . . . ?
C2 C7 N1 N2 179.6(4) . . . . ?
O2 C7 N1 Fe1 -180.0(3) . . . . ?
C2 C7 N1 Fe1 1.1(6) . . . . ?
O3 C8 N2 N1 -2.6(5) . . . . ?
C9 C8 N2 N1 174.8(3) . . . . ?
O3 C8 N2 Fe1 172.4(3) . . . 15_665 ?
C9 C8 N2 Fe1 -10.2(7) . . . 15_665 ?
C7 N1 N2 C8 -163.2(4) . . . . ?
Fe1 N1 N2 C8 15.6(4) . . . . ?
C7 N1 N2 Fe1 20.2(4) . . . 15_665 ?
Fe1 N1 N2 Fe1 -160.97(16) . . . 15_665 ?
O5 C13 N3 C12 -178.1(11) . . . . ?
O5 C13 N3 C11 -5.7(17) . . . . ?
O6 C16 N4 C15 179.7(11) . . . . ?
O6 C16 N4 C14 -0.2(17) . . . . ?
C2 C1 O1 Fe1 -18.3(7) . . . . ?
C6 C1 O1 Fe1 161.4(4) . . . . ?
O2 Fe1 O1 C1 -167.9(4) 12_756 . . . ?
O3 Fe1 O1 C1 0.2(7) . . . . ?
N1 Fe1 O1 C1 19.4(4) . . . . ?
O4 Fe1 O1 C1 -83.3(4) . . . . ?
N2 Fe1 O1 C1 114.6(4) 12_756 . . . ?
N1 C7 O2 Fe1 -19.2(5) . . . 15_665 ?
C2 C7 O2 Fe1 159.7(3) . . . 15_665 ?
N2 C8 O3 Fe1 -11.6(5) . . . . ?
C9 C8 O3 Fe1 170.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O6 0.82 1.88 2.680(13) 165.7 1_554
O4 H4A O5 0.82 1.83 2.634(6) 168.6 .
C9 H9A O3 0.99 2.46 3.030(5) 116.4 6_654
C9 H9A N1 0.99 2.61 3.472(6) 145.3 15_665

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.094

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DMF and Pyridine'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1478403'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Br4 Fe4 N8 O16, 8(C3 H7 N O)'
_chemical_formula_sum            'C62 H88 Br4 Fe4 N16 O24'
_chemical_formula_weight         1984.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.292(5)
_cell_length_b                   26.292(5)
_cell_length_c                   12.959(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8958(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.81

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.492
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_T_max  0.6355
_exptl_absorpt_process_details   'SADABS, (Sheldrick,2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44684
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         27.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4949
_reflns_number_gt                3178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1018P)²+7.0742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4949
_refine_ls_number_parameters     287
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_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
Fe1 Fe 0.62938(2) 0.74546(2) 0.10624(5) 0.0344(2) Uani 1 1 d . . . A 2
Br1 Br 0.69346(3) 0.53284(4) -0.22787(8) 0.1306(5) Uani 1 1 d . . . B 2
C1 C 0.59593(14) 0.60292(15) -0.0198(3) 0.0381(9) Uani 1 1 d . . . B 2
C2 C 0.63793(16) 0.59007(18) -0.0801(4) 0.0566(13) Uani 1 1 d . . . B 2
H2 H 0.6682 0.6097 -0.0755 0.068 Uiso 1 1 calc R U . B 2
C3 C 0.63604(18) 0.5495(2) -0.1459(5) 0.0645(15) Uani 1 1 d . . . B 2
C4 C 0.59284(19) 0.51983(19) -0.1541(5) 0.0629(15) Uani 1 1 d . . . B 2
H4 H 0.5924 0.4911 -0.1986 0.075 Uiso 1 1 calc R U . B 2
C5 C 0.55085(17) 0.53225(17) -0.0978(4) 0.0505(12) Uani 1 1 d . . . B 2
H5 H 0.5208 0.5126 -0.1056 0.061 Uiso 1 1 calc R U . B 2
C6 C 0.55099(15) 0.57314(14) -0.0290(3) 0.0381(9) Uani 1 1 d . . . B 2
C7 C 0.60039(13) 0.64691(14) 0.0489(3) 0.0347(9) Uani 1 1 d . . . B 2
C8 C 0.54249(15) 0.70006(14) 0.2558(3) 0.0361(9) Uani 1 1 d . . . C 2
C9 C 0.54846(16) 0.74025(15) 0.3373(3) 0.0403(10) Uani 1 1 d . . . C 2
H9A H 0.5591 0.7724 0.3039 0.048 Uiso 1 1 calc R U . C 2
H9B H 0.5759 0.7299 0.3851 0.048 Uiso 1 1 calc R U . C 2
C10 C 0.5000 0.7500 0.3996(5) 0.0414(13) Uani 1 2 d S T P C 2
H10A H 0.5060 0.7797 0.4448 0.050 Uiso 0.5 1 calc R U P C 2
H10B H 0.4940 0.7203 0.4448 0.050 Uiso 0.5 1 calc R U P C 2
C1S C 0.8007(7) 0.9346(4) 0.0875(15) 0.187(10) Uani 0.835(19) 1 d D . P D 1
H1S1 H 0.7642 0.9419 0.0872 0.281 Uiso 0.835(19) 1 d R U P D 1
H1S2 H 0.8126 0.9299 0.0164 0.281 Uiso 0.835(19) 1 d R U P D 1
H1S3 H 0.8190 0.9632 0.1190 0.281 Uiso 0.835(19) 1 d R U P D 1
C2S C 0.8416(6) 0.8924(7) 0.2342(10) 0.146(6) Uani 0.835(19) 1 d D . P D 1
H2S1 H 0.8521 0.8581 0.2545 0.219 Uiso 0.835(19) 1 d R U P D 1
H2S2 H 0.8227 0.9083 0.2909 0.219 Uiso 0.835(19) 1 d R U P D 1
H2S3 H 0.8718 0.9129 0.2186 0.219 Uiso 0.835(19) 1 d R U P D 1
C3S C 0.7806(4) 0.8484(3) 0.1318(8) 0.074(3) Uani 0.835(19) 1 d D . P D 1
H3S H 0.7811 0.8221 0.1820 0.088 Uiso 0.835(19) 1 d R U P D 1
N1S N 0.8098(3) 0.8899(3) 0.1460(7) 0.078(2) Uani 0.835(19) 1 d D . P D 1
O1S O 0.7522(4) 0.8450(3) 0.0573(6) 0.098(2) Uani 0.835(19) 1 d D . P D 1
C1S' C 0.771(3) 0.9327(16) 0.158(7) 0.187(10) Uani 0.165(19) 1 d D . P D 2
H1S4 H 0.7937 0.9567 0.1241 0.281 Uiso 0.165(19) 1 d R U P D 2
H1S5 H 0.7610 0.9462 0.2260 0.281 Uiso 0.165(19) 1 d R U P D 2
H1S6 H 0.7402 0.9279 0.1161 0.281 Uiso 0.165(19) 1 d R U P D 2
C2S' C 0.849(2) 0.886(3) 0.195(7) 0.146(6) Uani 0.165(19) 1 d D . P D 2
H2S4 H 0.8458 0.8906 0.2697 0.219 Uiso 0.165(19) 1 d R U P D 2
H2S5 H 0.8685 0.9145 0.1658 0.219 Uiso 0.165(19) 1 d R U P D 2
H2S6 H 0.8656 0.8540 0.1795 0.219 Uiso 0.165(19) 1 d R U P D 2
C3S' C 0.7833(16) 0.8490(19) 0.092(4) 0.074(3) Uani 0.165(19) 1 d D . P D 2
H3S' H 0.8105 0.8324 0.0577 0.088 Uiso 0.165(19) 1 d R U P D 2
N1S' N 0.7971(17) 0.8858(16) 0.162(4) 0.078(2) Uani 0.165(19) 1 d D . P D 2
O1S' O 0.7380(18) 0.8371(19) 0.079(4) 0.098(2) Uani 0.165(19) 1 d D . P D 2
N1 N 0.56337(11) 0.65644(11) 0.1138(3) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.57320(11) 0.69932(11) 0.1757(3) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.50879(10) 0.58212(10) 0.0233(2) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.64038(9) 0.67514(10) 0.0443(2) 0.0397(7) Uani 1 1 d . . . . .
O3 O 0.50816(10) 0.66618(10) 0.2684(2) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.68976(11) 0.76778(12) 0.0171(3) 0.0544(8) Uani 1 1 d D . . . .
H4A H 0.7105 0.7911 0.0177 0.082 Uiso 1 1 d DR U . A .
H4B H 0.6983 0.7478 -0.0284 0.082 Uiso 1 1 d DR U . . .
C1T C 0.6166(10) 0.6763(8) 0.664(2) 0.335(18) Uani 0.607(7) 1 d D . P E 1
H1T1 H 0.5937 0.6698 0.7204 0.502 Uiso 0.607(7) 1 d R U P E 1
H1T2 H 0.6382 0.6473 0.6539 0.502 Uiso 0.607(7) 1 d R U P E 1
H1T3 H 0.5974 0.6827 0.6026 0.502 Uiso 0.607(7) 1 d R U P E 1
C2T C 0.6720(9) 0.7441(10) 0.6039(15) 0.248(13) Uani 0.607(7) 1 d D U P E 1
H2T1 H 0.6879 0.7744 0.6298 0.373 Uiso 0.607(7) 1 d R U P E 1
H2T2 H 0.6473 0.7530 0.5525 0.373 Uiso 0.607(7) 1 d R U P E 1
H2T3 H 0.6974 0.7224 0.5737 0.373 Uiso 0.607(7) 1 d R U P E 1
C3T C 0.6532(5) 0.7358(6) 0.7847(10) 0.142(6) Uani 0.607(7) 1 d D . P E 1
H3T H 0.6357 0.7175 0.8371 0.170 Uiso 0.607(7) 1 d R U P E 1
N1T N 0.6476(5) 0.7195(6) 0.6871(10) 0.175(6) Uani 0.607(7) 1 d D . P E 1
O1T O 0.6797(4) 0.7734(6) 0.8124(9) 0.170(5) Uani 0.607(7) 1 d D . P E 1
C1T' C 0.6965(13) 0.6635(16) 0.657(3) 0.28(2) Uani 0.393(7) 1 d D U P E 2
H1T4 H 0.6859 0.6569 0.5871 0.415 Uiso 0.393(7) 1 d R U P E 2
H1T5 H 0.7135 0.6341 0.6839 0.415 Uiso 0.393(7) 1 d R U P E 2
H1T6 H 0.7194 0.6920 0.6575 0.415 Uiso 0.393(7) 1 d R U P E 2
C2T' C 0.6051(12) 0.6598(17) 0.685(3) 0.335(18) Uani 0.393(7) 1 d D . P E 2
H2T4 H 0.5807 0.6677 0.7374 0.502 Uiso 0.393(7) 1 d R U P E 2
H2T5 H 0.6053 0.6237 0.6730 0.502 Uiso 0.393(7) 1 d R U P E 2
H2T6 H 0.5960 0.6770 0.6220 0.502 Uiso 0.393(7) 1 d R U P E 2
C3T' C 0.6596(8) 0.7015(9) 0.8083(15) 0.142(6) Uani 0.393(7) 1 d D . P E 2
H3T' H 0.6299 0.7095 0.8470 0.170 Uiso 0.393(7) 1 d R U P E 2
N1T' N 0.6540(9) 0.6750(8) 0.7190(15) 0.175(6) Uani 0.393(7) 1 d D . P E 2
O1T' O 0.7019(7) 0.7159(9) 0.8424(13) 0.170(5) Uani 0.393(7) 1 d D . P E 2


_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
Fe1 O1 1.893(3) 12_766 ?
Fe1 O2 2.036(3) . ?
Fe1 O3 2.038(3) 12_766 ?
Fe1 O4 2.049(3) . ?
Fe1 N1 2.056(3) 12_766 ?
Fe1 N2 2.113(3) . ?
Br1 C3 1.898(4) . ?
C1 C2 1.394(6) . ?
C1 C6 1.422(5) . ?
C1 C7 1.464(5) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C4 C5 1.363(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9500 . ?
C6 O1 1.321(5) . ?
C7 O2 1.288(4) . ?
C7 N1 1.310(5) . ?
C8 O3 1.279(5) . ?
C8 N2 1.315(5) . ?
C8 C9 1.502(6) . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C9 1.530(5) 6_564 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1S N1S 1.421(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.418(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S O1S 1.224(7) . ?
C3S N1S 1.345(7) . ?
C3S H3S 0.9501 . ?
C1S' N1S' 1.417(10) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' N1S' 1.417(10) . ?
C2S' H2S4 0.9800 . ?
C2S' H2S5 0.9800 . ?
C2S' H2S6 0.9799 . ?
C3S' O1S' 1.245(10) . ?
C3S' N1S' 1.375(10) . ?
C3S' H3S' 0.9500 . ?
N1 N2 1.408(4) . ?
N1 Fe1 2.056(3) 15_565 ?
O1 Fe1 1.893(3) 15_565 ?
O3 Fe1 2.038(3) 15_565 ?
O4 H4A 0.8197 . ?
O4 H4B 0.8201 . ?
C1T N1T 1.429(9) . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9599 . ?
C1T H1T3 0.9600 . ?
C2T N1T 1.411(9) . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9599 . ?
C2T H2T3 0.9601 . ?
C3T O1T 1.262(9) . ?
C3T N1T 1.343(8) . ?
C3T H3T 0.9500 . ?
C1T' N1T' 1.411(9) . ?
C1T' H1T4 0.9600 . ?
C1T' H1T5 0.9600 . ?
C1T' H1T6 0.9600 . ?
C2T' N1T' 1.420(9) . ?
C2T' H2T4 0.9600 . ?
C2T' H2T5 0.9601 . ?
C2T' H2T6 0.9600 . ?
C3T' O1T' 1.255(10) . ?
C3T' N1T' 1.358(9) . ?
C3T' H3T' 0.9500 . ?

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 Fe1 O2 114.66(11) 12_766 . ?
O1 Fe1 O3 159.58(11) 12_766 12_766 ?
O2 Fe1 O3 85.41(11) . 12_766 ?
O1 Fe1 O4 89.88(14) 12_766 . ?
O2 Fe1 O4 85.86(12) . . ?
O3 Fe1 O4 87.78(12) 12_766 . ?
O1 Fe1 N1 85.89(12) 12_766 12_766 ?
O2 Fe1 N1 158.15(11) . 12_766 ?
O3 Fe1 N1 74.82(12) 12_766 12_766 ?
O4 Fe1 N1 102.28(13) . 12_766 ?
O1 Fe1 N2 97.40(13) 12_766 . ?
O2 Fe1 N2 75.27(11) . . ?
O3 Fe1 N2 91.19(12) 12_766 . ?
O4 Fe1 N2 161.12(12) . . ?
N1 Fe1 N2 95.62(12) 12_766 . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 C7 118.0(3) . . ?
C6 C1 C7 123.5(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 Br1 120.1(3) . . ?
C4 C3 Br1 118.7(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
O1 C6 C5 117.6(3) . . ?
O1 C6 C1 123.8(3) . . ?
C5 C6 C1 118.6(4) . . ?
O2 C7 N1 121.7(3) . . ?
O2 C7 C1 119.5(3) . . ?
N1 C7 C1 118.8(3) . . ?
O3 C8 N2 121.6(3) . . ?
O3 C8 C9 118.3(4) . . ?
N2 C8 C9 120.1(4) . . ?
C8 C9 C10 113.7(3) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C9 116.3(5) . 6_564 ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 6_564 . ?
C9 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 6_564 . ?
H10A C10 H10B 107.4 . . ?
N1S C1S H1S1 109.1 . . ?
N1S C1S H1S2 110.1 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 109.2 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S H2S1 109.7 . . ?
N1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.7 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C3S N1S 121.1(9) . . ?
O1S C3S H3S 119.6 . . ?
N1S C3S H3S 119.3 . . ?
C3S N1S C2S 119.1(8) . . ?
C3S N1S C1S 120.2(6) . . ?
C2S N1S C1S 119.3(7) . . ?
N1S' C1S' H1S4 106.0 . . ?
N1S' C1S' H1S5 114.3 . . ?
H1S4 C1S' H1S5 109.5 . . ?
N1S' C1S' H1S6 108.0 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
N1S' C2S' H2S4 102.9 . . ?
N1S' C2S' H2S5 113.8 . . ?
H2S4 C2S' H2S5 109.5 . . ?
N1S' C2S' H2S6 111.5 . . ?
H2S4 C2S' H2S6 111.0 . . ?
H2S5 C2S' H2S6 109.5 . . ?
O1S' C3S' N1S' 122(2) . . ?
O1S' C3S' H3S' 122.6 . . ?
N1S' C3S' H3S' 115.8 . . ?
C3S' N1S' C2S' 117.2(17) . . ?
C3S' N1S' C1S' 117.4(17) . . ?
C2S' N1S' C1S' 117.9(17) . . ?
C7 N1 N2 112.5(3) . . ?
C7 N1 Fe1 132.7(2) . 15_565 ?
N2 N1 Fe1 114.8(2) . 15_565 ?
C8 N2 N1 110.4(3) . . ?
C8 N2 Fe1 139.2(3) . . ?
N1 N2 Fe1 110.2(2) . . ?
C6 O1 Fe1 132.3(2) . 15_565 ?
C7 O2 Fe1 112.9(2) . . ?
C8 O3 Fe1 115.1(3) . 15_565 ?
Fe1 O4 H4A 136.3 . . ?
Fe1 O4 H4B 115.7 . . ?
H4A O4 H4B 107.7 . . ?
N1T C1T H1T1 110.1 . . ?
N1T C1T H1T2 108.8 . . ?
H1T1 C1T H1T2 109.5 . . ?
N1T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
N1T C2T H2T1 108.1 . . ?
N1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
N1T C2T H2T3 110.8 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1T C3T N1T 125.2(13) . . ?
O1T C3T H3T 117.4 . . ?
N1T C3T H3T 117.4 . . ?
C3T N1T C2T 121.7(12) . . ?
C3T N1T C1T 120.6(13) . . ?
C2T N1T C1T 117.7(13) . . ?
N1T' C1T' H1T4 110.3 . . ?
N1T' C1T' H1T5 109.3 . . ?
H1T4 C1T' H1T5 109.5 . . ?
N1T' C1T' H1T6 108.8 . . ?
H1T4 C1T' H1T6 109.5 . . ?
H1T5 C1T' H1T6 109.5 . . ?
N1T' C2T' H2T4 108.7 . . ?
N1T' C2T' H2T5 108.8 . . ?
H2T4 C2T' H2T5 109.5 . . ?
N1T' C2T' H2T6 110.9 . . ?
H2T4 C2T' H2T6 109.5 . . ?
H2T5 C2T' H2T6 109.5 . . ?
O1T' C3T' N1T' 123.3(16) . . ?
O1T' C3T' H3T' 118.3 . . ?
N1T' C3T' H3T' 118.4 . . ?
C3T' N1T' C1T' 120.8(14) . . ?
C3T' N1T' C2T' 120.6(14) . . ?
C1T' N1T' C2T' 118.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(8) . . . . ?
C7 C1 C2 C3 -179.8(5) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C1 C2 C3 Br1 179.7(4) . . . . ?
C2 C3 C4 C5 2.0(10) . . . . ?
Br1 C3 C4 C5 -178.2(4) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C4 C5 C6 O1 -179.3(5) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C2 C1 C6 O1 -179.2(4) . . . . ?
C7 C1 C6 O1 0.1(7) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C7 C1 C6 C5 179.4(4) . . . . ?
C2 C1 C7 O2 6.8(6) . . . . ?
C6 C1 C7 O2 -172.4(4) . . . . ?
C2 C1 C7 N1 -173.1(4) . . . . ?
C6 C1 C7 N1 7.7(6) . . . . ?
O3 C8 C9 C10 -25.3(5) . . . . ?
N2 C8 C9 C10 156.9(4) . . . . ?
C8 C9 C10 C9 -50.8(3) . . . 6_564 ?
O1S C3S N1S C2S 179.1(11) . . . . ?
O1S C3S N1S C1S 12.9(19) . . . . ?
O1S' C3S' N1S' C2S' 162(6) . . . . ?
O1S' C3S' N1S' C1S' -49(7) . . . . ?
O2 C7 N1 N2 -0.8(5) . . . . ?
C1 C7 N1 N2 179.1(3) . . . . ?
O2 C7 N1 Fe1 -179.5(3) . . . 15_565 ?
C1 C7 N1 Fe1 0.4(6) . . . 15_565 ?
O3 C8 N2 N1 -2.3(5) . . . . ?
C9 C8 N2 N1 175.4(3) . . . . ?
O3 C8 N2 Fe1 172.2(3) . . . . ?
C9 C8 N2 Fe1 -10.1(6) . . . . ?
C7 N1 N2 C8 -163.9(3) . . . . ?
Fe1 N1 N2 C8 15.1(4) 15_565 . . . ?
C7 N1 N2 Fe1 20.0(4) . . . . ?
Fe1 N1 N2 Fe1 -161.08(14) 15_565 . . . ?
C5 C6 O1 Fe1 162.8(3) . . . 15_565 ?
C1 C6 O1 Fe1 -17.9(6) . . . 15_565 ?
N1 C7 O2 Fe1 -20.0(5) . . . . ?
C1 C7 O2 Fe1 160.1(3) . . . . ?
N2 C8 O3 Fe1 -11.7(5) . . . 15_565 ?
C9 C8 O3 Fe1 170.5(3) . . . 15_565 ?
O1T C3T N1T C2T 0.0(2) . . . . ?
O1T C3T N1T C1T -179.97(14) . . . . ?
O1T' C3T' N1T' C1T' -2(2) . . . . ?
O1T' C3T' N1T' C2T' 179.8(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3T' H3T' O3 0.95 2.48 3.35(2) 152.5 12_767
C1T' H1T5 Br1 0.96 2.94 3.75(5) 142.0 1_556
C3T H3T O3 0.95 2.55 3.191(14) 124.9 12_767
O4 H4B O1T' 0.82 1.88 2.662(19) 160.3 1_554
O4 H4B O1T 0.82 2.22 2.670(12) 114.4 1_554
O4 H4A O1S' 0.82 1.62 2.36(4) 149.5 .
O4 H4A O1S 0.82 1.86 2.663(8) 164.2 .
C1S' H1S5 Br1 0.98 2.89 3.45(6) 117.0 14
C2S H2S1 N2 0.98 2.64 3.493(17) 145.9 13_665
C9 H9A O3 0.99 2.44 3.011(5) 116.3 6_564
C9 H9A N1 0.99 2.59 3.448(6) 145.2 12_766

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.098

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DMF and Pyridine'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1478404'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C117 H106 Cl10 Mn10 N26 O38'
_chemical_formula_sum            'C117 H106 Cl10 Mn10 N26 O38'
_chemical_formula_weight         3388.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   20.032(3)
_cell_length_b                   21.900(3)
_cell_length_c                   27.421(4)
_cell_angle_alpha                113.261(2)
_cell_angle_beta                 92.344(3)
_cell_angle_gamma                96.129(2)
_cell_volume                     10943(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      21.74

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_F_000             3428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_process_details   'SADSBS, (Sheldrick,2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38793
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.021
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_full        25.119
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             38793
_reflns_number_gt                13725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38793
_refine_ls_number_parameters     1679
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      1.007
_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
Mn1 Mn 0.34669(5) 0.19883(4) 0.76242(4) 0.0742(3) Uani 1 1 d . . . . .
Mn2 Mn 0.33162(4) 0.41538(4) 0.90798(3) 0.0612(2) Uani 1 1 d . . . . .
Mn3 Mn 0.14015(4) 0.39738(4) 1.00679(4) 0.0702(3) Uani 1 1 d . . . . .
Mn4 Mn 0.01562(4) 0.17347(4) 0.90916(4) 0.0664(3) Uani 1 1 d . . . . .
Mn5 Mn 0.14117(4) -0.01635(4) 0.88052(3) 0.0584(2) Uani 1 1 d . . . . .
Mn6 Mn 0.34313(4) -0.10865(4) 0.79158(4) 0.0725(3) Uani 1 1 d . . . . .
Mn7 Mn 0.32827(4) -0.32953(4) 0.64434(4) 0.0778(3) Uani 1 1 d . . . . .
Mn8 Mn 0.14407(5) -0.36040(4) 0.51269(4) 0.0822(3) Uani 1 1 d . . . . .
Mn9 Mn 0.02046(4) -0.16856(4) 0.58879(4) 0.0725(3) Uani 1 1 d . . . . .
Mn10 Mn 0.14764(5) 0.05535(4) 0.64059(3) 0.0668(3) Uani 1 1 d . . . . .
Cl1A Cl 0.32013(17) 0.22003(19) 0.50504(12) 0.2217(15) Uani 1 1 d . . . . .
Cl2A Cl 0.30855(12) -0.12693(11) 1.04771(8) 0.1358(8) Uani 1 1 d . . . . .
C1A C 0.3701(3) 0.2313(3) 0.67126(18) 0.099(2) Uani 1 1 d G . . . .
C2A C 0.3112(3) 0.1935(2) 0.6412(2) 0.0761(18) Uani 1 1 d G . . . .
C3A C 0.2960(3) 0.1910(2) 0.5905(2) 0.110(2) Uani 1 1 d G . . . .
H3A H 0.2557 0.1652 0.5699 0.132 Uiso 1 1 calc R U . . .
C4A C 0.3398(4) 0.2263(3) 0.56980(19) 0.139(3) Uani 1 1 d G . . . .
C5A C 0.3988(3) 0.2642(3) 0.5999(3) 0.165(4) Uani 1 1 d G . . . .
H5A H 0.4287 0.2883 0.5857 0.197 Uiso 1 1 calc R U . . .
C6A C 0.4139(2) 0.2666(3) 0.6506(3) 0.130(3) Uani 1 1 d G . . . .
H6A H 0.4542 0.2925 0.6711 0.156 Uiso 1 1 calc R U . . .
C7A C 0.2626(4) 0.1536(3) 0.6590(3) 0.0714(18) Uani 1 1 d . . . . .
C8A C 0.2379(3) 0.1164(3) 0.7677(2) 0.0573(15) Uani 1 1 d . . . . .
C9A C 0.1919(3) 0.0850(2) 0.7951(2) 0.0615(15) Uani 1 1 d . . . . .
H9A1 H 0.1608 0.1172 0.8136 0.074 Uiso 1 1 calc R U . . .
H9A2 H 0.2194 0.0778 0.8227 0.074 Uiso 1 1 calc R U . . .
C10A C 0.1509(3) 0.0200(3) 0.7603(2) 0.0611(15) Uani 1 1 d . . . . .
H10A H 0.1228 0.0272 0.7330 0.073 Uiso 1 1 calc R U . . .
H10B H 0.1201 0.0057 0.7823 0.073 Uiso 1 1 calc R U . . .
C11A C 0.1916(3) -0.0358(2) 0.7326(2) 0.0576(14) Uani 1 1 d . . . . .
H11A H 0.1601 -0.0764 0.7105 0.069 Uiso 1 1 calc R U . . .
H11B H 0.2192 -0.0230 0.7081 0.069 Uiso 1 1 calc R U . . .
C12A C 0.2373(3) -0.0536(3) 0.7678(2) 0.0586(15) Uani 1 1 d . . . . .
C13A C 0.2553(3) -0.0846(2) 0.8807(3) 0.0619(16) Uani 1 1 d . . . . .
C14A C 0.3035(3) -0.1109(3) 0.9077(3) 0.0669(16) Uani 1 1 d . . . . .
C15A C 0.3613(4) -0.1346(3) 0.8874(3) 0.085(2) Uani 1 1 d . . . . .
C16A C 0.4035(4) -0.1566(3) 0.9167(3) 0.100(2) Uani 1 1 d . . . . .
H16A H 0.4441 -0.1722 0.9030 0.120 Uiso 1 1 calc R U . . .
C17A C 0.3882(4) -0.1562(4) 0.9641(4) 0.116(3) Uani 1 1 d . . . . .
H17A H 0.4174 -0.1720 0.9833 0.139 Uiso 1 1 calc R U . . .
C18A C 0.3283(5) -0.1321(3) 0.9851(3) 0.101(2) Uani 1 1 d . . . . .
C19A C 0.2853(3) -0.1112(3) 0.9563(3) 0.0785(18) Uani 1 1 d . . . . .
H19A H 0.2438 -0.0971 0.9692 0.094 Uiso 1 1 calc R U . . .
N1A N 0.2745(2) 0.1507(2) 0.70595(19) 0.0647(12) Uani 1 1 d . . . . .
N2A N 0.2247(2) 0.1112(2) 0.71871(18) 0.0629(12) Uani 1 1 d . . . . .
N3A N 0.2190(2) -0.05302(19) 0.81329(19) 0.0610(12) Uani 1 1 d . . . . .
N4A N 0.2693(2) -0.0792(2) 0.83527(19) 0.0591(12) Uani 1 1 d . . . . .
O1A O 0.3894(2) 0.2376(2) 0.72069(18) 0.1020(15) Uani 1 1 d . . . . .
O2A O 0.2096(2) 0.12194(19) 0.62877(16) 0.0813(12) Uani 1 1 d . . . . .
O3A O 0.2935(2) 0.15289(17) 0.79619(14) 0.0727(11) Uani 1 1 d . . . . .
O4A O 0.2927(2) -0.07608(17) 0.74966(14) 0.0680(10) Uani 1 1 d . . . . .
O5A O 0.2017(2) -0.06722(17) 0.90189(14) 0.0691(11) Uani 1 1 d . . . . .
O6A O 0.3822(2) -0.1375(2) 0.83956(19) 0.0949(13) Uani 1 1 d . . . . .
Cl1B Cl -0.04474(15) 0.31340(11) 1.18893(9) 0.1701(11) Uani 1 1 d . . . . .
Cl2B Cl 0.63304(10) 0.27818(11) 0.94682(10) 0.1622(11) Uani 1 1 d . . . . .
C1B C 0.00545(18) 0.2607(2) 1.03880(19) 0.0681(16) Uani 1 1 d G . . . .
C2B C -0.0267(2) 0.1952(2) 1.01418(15) 0.0783(18) Uani 1 1 d G . . . .
C3B C -0.0645(2) 0.16694(17) 1.0433(2) 0.096(2) Uani 1 1 d G . . . .
H3B H -0.0865 0.1221 1.0264 0.115 Uiso 1 1 calc R U . . .
C4B C -0.0703(2) 0.2043(3) 1.0969(2) 0.105(2) Uani 1 1 d G . . . .
H4B H -0.0962 0.1850 1.1168 0.126 Uiso 1 1 calc R U . . .
C5B C -0.0382(3) 0.2698(3) 1.12155(15) 0.102(2) Uani 1 1 d G . . . .
C6B C -0.0003(2) 0.29805(17) 1.0925(2) 0.090(2) Uani 1 1 d G . . . .
H6B H 0.0216 0.3428 1.1093 0.108 Uiso 1 1 calc R U . . .
C7B C 0.0419(3) 0.2961(3) 1.0108(3) 0.0629(16) Uani 1 1 d . . . . .
C8B C 0.0836(3) 0.2697(3) 0.8861(3) 0.0613(15) Uani 1 1 d . . . . .
C9B C 0.1152(3) 0.3034(3) 0.8516(2) 0.0717(17) Uani 1 1 d . . . . .
H9B1 H 0.1482 0.3424 0.8744 0.086 Uiso 1 1 calc R U . . .
H9B2 H 0.0795 0.3202 0.8362 0.086 Uiso 1 1 calc R U . . .
C10B C 0.1511(3) 0.2555(3) 0.8061(2) 0.0709(16) Uani 1 1 d . . . . .
H10C H 0.1784 0.2300 0.8202 0.085 Uiso 1 1 calc R U . . .
H10D H 0.1168 0.2229 0.7784 0.085 Uiso 1 1 calc R U . . .
C11B C 0.1968(3) 0.2931(3) 0.7806(2) 0.0702(16) Uani 1 1 d . . . . .
H11C H 0.2098 0.2610 0.7464 0.084 Uiso 1 1 calc R U . . .
H11D H 0.1723 0.3259 0.7732 0.084 Uiso 1 1 calc R U . . .
C12B C 0.2580(3) 0.3284(3) 0.8173(2) 0.0581(15) Uani 1 1 d . . . . .
C13B C 0.4102(3) 0.3009(3) 0.8601(2) 0.0585(15) Uani 1 1 d . . . . .
C14B C 0.46128(18) 0.3318(2) 0.90578(14) 0.0651(16) Uani 1 1 d G . . . .
C15B C 0.45763(17) 0.39165(18) 0.94904(17) 0.0594(15) Uani 1 1 d G . . . .
C16B C 0.5082(2) 0.41635(16) 0.99090(14) 0.0803(19) Uani 1 1 d G . . . .
H16B H 0.5057 0.4573 1.0205 0.096 Uiso 1 1 calc R U . . .
C17B C 0.56234(19) 0.3812(2) 0.98949(16) 0.096(2) Uani 1 1 d G . . . .
H17B H 0.5969 0.3980 1.0181 0.115 Uiso 1 1 calc R U . . .
C18B C 0.56599(18) 0.3213(2) 0.9462(2) 0.105(2) Uani 1 1 d G . . . .
C19B C 0.5155(2) 0.29656(17) 0.90436(15) 0.086(2) Uani 1 1 d G . . . .
H19B H 0.5180 0.2556 0.8748 0.103 Uiso 1 1 calc R U . . .
N1B N 0.0485(2) 0.2648(2) 0.9594(2) 0.0573(12) Uani 1 1 d . . . . .
N2B N 0.0834(2) 0.3050(2) 0.9365(2) 0.0595(12) Uani 1 1 d . . . . .
N3B N 0.3094(2) 0.2939(2) 0.81363(18) 0.0643(12) Uani 1 1 d . . . . .
N4B N 0.3580(2) 0.3316(2) 0.85825(17) 0.0587(12) Uani 1 1 d . . . . .
O1B O -0.0210(2) 0.15452(18) 0.96294(18) 0.0919(13) Uani 1 1 d . . . . .
O2B O 0.07092(18) 0.35633(19) 1.03703(15) 0.0750(11) Uani 1 1 d . . . . .
O3B O 0.05795(18) 0.20775(18) 0.86190(14) 0.0674(10) Uani 1 1 d . . . . .
O4B O 0.25553(17) 0.38607(19) 0.85411(15) 0.0694(11) Uani 1 1 d . . . . .
O5B O 0.41605(17) 0.24348(18) 0.82292(15) 0.0755(11) Uani 1 1 d . . . . .
O6B O 0.40764(16) 0.42792(17) 0.95327(14) 0.0691(11) Uani 1 1 d . . . . .
Cl1C Cl 0.19237(10) 0.71860(9) 0.99039(12) 0.1579(10) Uani 1 1 d . . . . .
Cl2C Cl -0.18385(11) -0.11728(10) 0.72632(10) 0.1508(9) Uani 1 1 d . . . . .
C1C C 0.18445(18) 0.53161(17) 0.98331(17) 0.0684(17) Uani 1 1 d G . . . .
C2C C 0.1199(2) 0.51991(16) 0.99732(19) 0.084(2) Uani 1 1 d G . . . .
C3C C 0.07764(16) 0.5693(2) 1.0090(2) 0.131(3) Uani 1 1 d G . . . .
H3C H 0.0335 0.5613 1.0186 0.157 Uiso 1 1 calc R U . . .
C4C C 0.0999(2) 0.63034(19) 1.0068(2) 0.120(3) Uani 1 1 d G . . . .
H4C H 0.0710 0.6641 1.0148 0.144 Uiso 1 1 calc R U . . .
C5C C 0.1644(2) 0.64204(16) 0.9928(2) 0.097(2) Uani 1 1 d G . . . .
C6C C 0.20672(16) 0.5927(2) 0.98103(18) 0.0836(19) Uani 1 1 d G . . . .
H6C H 0.2508 0.6007 0.9715 0.100 Uiso 1 1 calc R U . . .
C7C C 0.2322(3) 0.4822(3) 0.9692(2) 0.0633(15) Uani 1 1 d . . . . .
C8C C 0.2513(3) 0.3364(3) 0.9789(2) 0.0555(14) Uani 1 1 d . . . . .
C9C C 0.2943(2) 0.2811(2) 0.9678(2) 0.0642(15) Uani 1 1 d . . . . .
H9C1 H 0.3110 0.2803 1.0020 0.077 Uiso 1 1 calc R U . . .
H9C2 H 0.3339 0.2902 0.9501 0.077 Uiso 1 1 calc R U . . .
C10C C 0.2550(3) 0.2114(2) 0.9320(2) 0.0597(15) Uani 1 1 d . . . . .
H10E H 0.2335 0.2139 0.8998 0.072 Uiso 1 1 calc R U . . .
H10F H 0.2872 0.1782 0.9202 0.072 Uiso 1 1 calc R U . . .
C11C C 0.2013(3) 0.1878(2) 0.9604(2) 0.0604(15) Uani 1 1 d . . . . .
H11E H 0.2227 0.1868 0.9932 0.072 Uiso 1 1 calc R U . . .
H11F H 0.1685 0.2205 0.9712 0.072 Uiso 1 1 calc R U . . .
C12C C 0.1647(3) 0.1204(2) 0.9271(2) 0.0550(14) Uani 1 1 d . . . . .
C13C C 0.0214(3) 0.0345(3) 0.8522(2) 0.0556(15) Uani 1 1 d . . . . .
C14C C -0.0103(2) -0.03570(15) 0.81850(14) 0.0577(14) Uani 1 1 d G . . . .
C15C C 0.01935(17) -0.0919(2) 0.81420(15) 0.0660(16) Uani 1 1 d G . . . .
C16C C -0.0136(2) -0.15571(16) 0.78295(17) 0.0773(18) Uani 1 1 d G . . . .
H16C H 0.0067 -0.1941 0.7800 0.093 Uiso 1 1 calc R U . . .
C17C C -0.0762(2) -0.16323(17) 0.75598(15) 0.087(2) Uani 1 1 d G . . . .
H17C H -0.0988 -0.2068 0.7346 0.104 Uiso 1 1 calc R U . . .
C18C C -0.10593(18) -0.1070(2) 0.76028(16) 0.092(2) Uani 1 1 d G . . . .
C19C C -0.0730(2) -0.04322(19) 0.79154(17) 0.0762(18) Uani 1 1 d G . . . .
H19C H -0.0933 -0.0048 0.7945 0.091 Uiso 1 1 calc R U . . .
N1C N 0.2145(2) 0.4246(2) 0.97442(17) 0.0612(12) Uani 1 1 d . . . . .
N2C N 0.26368(19) 0.3792(2) 0.95816(18) 0.0585(12) Uani 1 1 d . . . . .
N3C N 0.1033(2) 0.11341(19) 0.90748(16) 0.0547(11) Uani 1 1 d . . . . .
N4C N 0.0800(2) 0.0441(2) 0.87612(16) 0.0499(11) Uani 1 1 d . . . . .
O1C O 0.09327(17) 0.46299(17) 0.99982(18) 0.0894(13) Uani 1 1 d . . . . .
O2C O 0.28679(18) 0.49344(15) 0.95054(15) 0.0636(10) Uani 1 1 d . . . . .
O3C O 0.20186(18) 0.33612(16) 1.00852(15) 0.0638(10) Uani 1 1 d . . . . .
O4C O 0.19819(16) 0.06835(16) 0.91683(13) 0.0594(9) Uani 1 1 d . . . . .
O5C O -0.01454(17) 0.08201(18) 0.85558(15) 0.0714(11) Uani 1 1 d . . . . .
O6C O 0.07822(19) -0.08933(16) 0.83959(15) 0.0716(11) Uani 1 1 d . . . . .
Cl1D Cl -0.03985(17) -0.33009(13) 0.30048(9) 0.1970(13) Uani 1 1 d . . . . .
Cl2D Cl 0.64227(12) -0.12034(14) 0.66129(12) 0.1979(13) Uani 1 1 d . . . . .
C1D C 0.0115(2) -0.2596(2) 0.45773(19) 0.0753(18) Uani 1 1 d G . . . .
C2D C -0.0186(3) -0.2012(2) 0.47749(16) 0.092(2) Uani 1 1 d G . . . .
C3D C -0.0558(2) -0.1827(2) 0.4429(2) 0.103(2) Uani 1 1 d G . . . .
H3D H -0.0763 -0.1428 0.4564 0.124 Uiso 1 1 calc R U . . .
C4D C -0.0630(2) -0.2225(3) 0.3885(2) 0.121(3) Uani 1 1 d G . . . .
H4D H -0.0884 -0.2098 0.3649 0.145 Uiso 1 1 calc R U . . .
C5D C -0.0329(3) -0.2808(3) 0.36876(15) 0.118(3) Uani 1 1 d G . . . .
C6D C 0.0043(2) -0.29936(19) 0.4034(2) 0.098(2) Uani 1 1 d G . . . .
H6D H 0.0248 -0.3392 0.3898 0.117 Uiso 1 1 calc R U . . .
C7D C 0.0493(3) -0.2843(3) 0.4928(3) 0.0740(18) Uani 1 1 d . . . . .
C8D C 0.0863(3) -0.2491(3) 0.6233(3) 0.0701(17) Uani 1 1 d . . . . .
C9D C 0.1128(3) -0.2717(3) 0.6642(2) 0.0769(17) Uani 1 1 d . . . . .
H9D1 H 0.1461 -0.3026 0.6483 0.092 Uiso 1 1 calc R U . . .
H9D2 H 0.0750 -0.2976 0.6729 0.092 Uiso 1 1 calc R U . . .
C10D C 0.1459(3) -0.2166(3) 0.7157(2) 0.0743(17) Uani 1 1 d . . . . .
H10G H 0.1102 -0.1945 0.7374 0.089 Uiso 1 1 calc R U . . .
H10H H 0.1735 -0.1825 0.7071 0.089 Uiso 1 1 calc R U . . .
C11D C 0.1902(3) -0.2406(3) 0.7488(2) 0.0755(17) Uani 1 1 d . . . . .
H11G H 0.2018 -0.2044 0.7848 0.091 Uiso 1 1 calc R U . . .
H11H H 0.1653 -0.2796 0.7528 0.091 Uiso 1 1 calc R U . . .
C12D C 0.2530(3) -0.2598(3) 0.7233(2) 0.0659(16) Uani 1 1 d . . . . .
C13D C 0.4085(3) -0.1961(3) 0.7051(3) 0.0658(16) Uani 1 1 d . . . . .
C14D C 0.4622(2) -0.2140(3) 0.66949(18) 0.0763(18) Uani 1 1 d G . . . .
C15D C 0.4583(2) -0.2749(2) 0.6257(2) 0.084(2) Uani 1 1 d G . . . .
C16D C 0.5110(3) -0.2883(2) 0.59322(17) 0.127(3) Uani 1 1 d G . . . .
H16D H 0.5083 -0.3299 0.5633 0.153 Uiso 1 1 calc R U . . .
C17D C 0.5676(2) -0.2407(3) 0.6045(2) 0.148(3) Uani 1 1 d G . . . .
H17D H 0.6036 -0.2498 0.5823 0.177 Uiso 1 1 calc R U . . .
C18D C 0.5715(2) -0.1798(3) 0.6483(3) 0.112(3) Uani 1 1 d G . . . .
C19D C 0.5188(3) -0.16643(19) 0.68077(18) 0.104(2) Uani 1 1 d G . . . .
H19D H 0.5214 -0.1248 0.7107 0.125 Uiso 1 1 calc R U . . .
N1D N 0.0530(2) -0.2511(2) 0.5443(2) 0.0701(13) Uani 1 1 d . . . . .
N2D N 0.0851(2) -0.2831(2) 0.5728(2) 0.0677(14) Uani 1 1 d . . . . .
N3D N 0.3045(3) -0.2139(2) 0.73396(19) 0.0712(13) Uani 1 1 d . . . . .
N4D N 0.3550(2) -0.2390(2) 0.69833(19) 0.0670(13) Uani 1 1 d . . . . .
O1D O -0.0108(2) -0.1582(2) 0.52847(18) 0.1006(14) Uani 1 1 d . . . . .
O2D O 0.0777(2) -0.33827(19) 0.46997(15) 0.0839(12) Uani 1 1 d . . . . .
O3D O 0.05952(18) -0.19178(18) 0.64309(14) 0.0726(11) Uani 1 1 d . . . . .
O4D O 0.25049(18) -0.31961(19) 0.68505(16) 0.0751(11) Uani 1 1 d . . . . .
O5D O 0.41475(18) -0.1367(2) 0.74263(16) 0.0811(12) Uani 1 1 d . . . . .
O6D O 0.4076(2) -0.3231(2) 0.61168(17) 0.0970(14) Uani 1 1 d . . . . .
Cl1E Cl -0.18439(13) 0.06569(13) 0.73500(13) 0.1905(12) Uani 1 1 d . . . . .
Cl2E Cl 0.18254(13) -0.66500(10) 0.54674(12) 0.1762(11) Uani 1 1 d . . . . .
C1E C -0.0071(2) 0.03243(19) 0.67630(14) 0.0695(16) Uani 1 1 d G . . . .
C2E C 0.0237(2) 0.0968(2) 0.68672(16) 0.0735(18) Uani 1 1 d G . . . .
C3E C -0.0096(3) 0.15171(17) 0.71265(17) 0.093(2) Uani 1 1 d G . . . .
H3E H 0.0114 0.1957 0.7198 0.111 Uiso 1 1 calc R U . . .
C4E C -0.0738(3) 0.1422(2) 0.72817(16) 0.110(3) Uani 1 1 d G . . . .
H4E H -0.0966 0.1797 0.7459 0.132 Uiso 1 1 calc R U . . .
C5E C -0.1045(2) 0.0778(3) 0.71775(19) 0.109(2) Uani 1 1 d G . . . .
C6E C -0.0712(3) 0.0229(2) 0.69181(18) 0.087(2) Uani 1 1 d G . . . .
H6E H -0.0922 -0.0211 0.6847 0.105 Uiso 1 1 calc R U . . .
C7E C 0.0254(3) -0.0281(3) 0.6471(2) 0.0597(15) Uani 1 1 d . . . . .
C8E C 0.1717(3) -0.0739(3) 0.5967(2) 0.0594(15) Uani 1 1 d . . . . .
C9E C 0.2071(3) -0.1331(3) 0.5702(2) 0.0677(16) Uani 1 1 d . . . . .
H9E1 H 0.2309 -0.1274 0.5410 0.081 Uiso 1 1 calc R U . . .
H9E2 H 0.1733 -0.1737 0.5541 0.081 Uiso 1 1 calc R U . . .
C10E C 0.2571(3) -0.1436(3) 0.6075(2) 0.0729(17) Uani 1 1 d . . . . .
H10I H 0.2328 -0.1525 0.6353 0.087 Uiso 1 1 calc R U . . .
H10J H 0.2890 -0.1019 0.6255 0.087 Uiso 1 1 calc R U . . .
C11E C 0.2972(3) -0.2020(3) 0.5793(3) 0.0768(18) Uani 1 1 d . . . . .
H11I H 0.3169 -0.1961 0.5487 0.092 Uiso 1 1 calc R U . . .
H11J H 0.3347 -0.2011 0.6043 0.092 Uiso 1 1 calc R U . . .
C12E C 0.2531(3) -0.2701(3) 0.5594(3) 0.0713(18) Uani 1 1 d . . . . .
C13E C 0.2293(3) -0.4207(3) 0.5677(3) 0.084(2) Uani 1 1 d . . . . .
C14E C 0.1823(2) -0.48260(18) 0.54611(18) 0.0775(18) Uani 1 1 d G . . . .
C15E C 0.1191(2) -0.4882(2) 0.52062(19) 0.089(2) Uani 1 1 d G . . . .
C16E C 0.07588(19) -0.5482(2) 0.5032(2) 0.123(3) Uani 1 1 d G . . . .
H16E H 0.0327 -0.5521 0.4858 0.148 Uiso 1 1 calc R U . . .
C17E C 0.0959(2) -0.60265(18) 0.5112(2) 0.137(3) Uani 1 1 d G . . . .
H17E H 0.0664 -0.6437 0.4993 0.164 Uiso 1 1 calc R U . . .
C18E C 0.1590(3) -0.5970(2) 0.5367(2) 0.109(2) Uani 1 1 d G . . . .
C19E C 0.2022(2) -0.5370(2) 0.55417(18) 0.095(2) Uani 1 1 d G . . . .
H19E H 0.2454 -0.5332 0.5716 0.114 Uiso 1 1 calc R U . . .
N1E N 0.0867(3) -0.0223(2) 0.63402(16) 0.0577(12) Uani 1 1 d . . . . .
N2E N 0.1099(3) -0.0846(2) 0.60635(17) 0.0630(12) Uani 1 1 d . . . . .
N3E N 0.2648(2) -0.3108(2) 0.58201(19) 0.0712(14) Uani 1 1 d . . . . .
N4E N 0.2159(2) -0.3687(2) 0.55791(19) 0.0762(14) Uani 1 1 d . . . . .
O1E O 0.0841(2) 0.11147(18) 0.67236(16) 0.0834(12) Uani 1 1 d . . . . .
O2E O -0.01049(19) -0.0853(2) 0.63673(15) 0.0775(11) Uani 1 1 d . . . . .
O3E O 0.20403(18) -0.01425(18) 0.61237(13) 0.0658(10) Uani 1 1 d . . . . .
O4E O 0.2060(2) -0.28255(17) 0.52182(16) 0.0778(12) Uani 1 1 d . . . . .
O5E O 0.2851(2) -0.41858(17) 0.59583(16) 0.0848(13) Uani 1 1 d . . . . .
O6E O 0.0951(2) -0.4391(2) 0.51166(19) 0.1074(16) Uani 1 1 d . . . . .
C1T C 0.3889(3) 0.0543(3) 0.8397(3) 0.200(4) Uani 1 1 d G U . . .
H1T H 0.3450 0.0560 0.8263 0.240 Uiso 1 1 calc R U . . .
C2T C 0.4323(4) 0.1134(2) 0.8671(3) 0.166(4) Uani 1 1 d G U . . .
H2T H 0.4181 0.1554 0.8724 0.199 Uiso 1 1 calc R U . . .
C3T C 0.4966(4) 0.1110(3) 0.8868(3) 0.261(6) Uani 1 1 d G U . . .
H3T H 0.5263 0.1513 0.9055 0.313 Uiso 1 1 calc R U . . .
C4T C 0.5175(3) 0.0496(5) 0.8790(4) 0.365(10) Uani 1 1 d G U . . .
H4T H 0.5615 0.0479 0.8925 0.438 Uiso 1 1 calc R U . . .
C5T C 0.4741(3) -0.0095(3) 0.8516(3) 0.283(7) Uani 1 1 d G U . . .
H5T H 0.4884 -0.0515 0.8464 0.339 Uiso 1 1 calc R U . . .
N1T N 0.4098(3) -0.0071(2) 0.83198(18) 0.1004(18) Uani 1 1 d G U . . .
C1V C -0.2147(7) -0.2498(7) 0.5945(5) 0.325(10) Uani 1 1 d D U . . .
H1V1 H -0.2549 -0.2807 0.5785 0.488 Uiso 1 1 d R U . . .
H1V2 H -0.1980 -0.2320 0.5697 0.488 Uiso 1 1 d R U . . .
H1V3 H -0.2247 -0.2137 0.6261 0.488 Uiso 1 1 d R U . . .
C2V C -0.1722(7) -0.3375(6) 0.6215(5) 0.310(9) Uani 1 1 d D U . . .
H2V1 H -0.1315 -0.3580 0.6156 0.465 Uiso 1 1 d R U . . .
H2V2 H -0.2097 -0.3699 0.6010 0.465 Uiso 1 1 d R U . . .
H2V3 H -0.1792 -0.3215 0.6587 0.465 Uiso 1 1 d R U . . .
C3V C -0.1035(7) -0.2609(4) 0.6041(2) 0.278(9) Uani 1 1 d D U . . .
H3V H -0.0721 -0.2854 0.6128 0.334 Uiso 1 1 calc R U . . .
N1V N -0.1678(5) -0.2827(4) 0.6065(2) 0.212(4) Uani 1 1 d D U . . .
O1V O -0.0796(3) -0.2196(3) 0.59392(19) 0.133(2) Uani 1 1 d D . . . .
C1S C 0.4774(3) 0.1371(5) 0.7514(5) 0.63(2) Uani 1 1 d G U . . .
H1S H 0.4906 0.1833 0.7729 0.757 Uiso 1 1 calc R U . . .
C2S C 0.5256(3) 0.0932(8) 0.7383(7) 0.86(4) Uani 1 1 d G U . . .
H2S H 0.5716 0.1096 0.7508 1.030 Uiso 1 1 calc R U . . .
C3S C 0.5063(6) 0.0255(7) 0.7068(6) 0.493(16) Uani 1 1 d G U . . .
H3S H 0.5392 -0.0044 0.6978 0.592 Uiso 1 1 calc R U . . .
C4S C 0.4390(7) 0.0016(3) 0.6884(4) 0.272(6) Uani 1 1 d G U . . .
H4S H 0.4259 -0.0446 0.6669 0.327 Uiso 1 1 calc R U . . .
C5S C 0.3909(4) 0.0454(3) 0.7015(4) 0.66(3) Uani 1 1 d G U . . .
H5S H 0.3449 0.0291 0.6890 0.787 Uiso 1 1 calc R U . . .
N1S N 0.4101(3) 0.1132(2) 0.7330(2) 0.1014(17) Uani 1 1 d G U . . .
C1W C 0.0782(4) -0.0452(5) 0.4503(5) 0.302(8) Uani 1 1 d D U . . .
H1W1 H 0.0727 -0.0565 0.4813 0.452 Uiso 1 1 d R U . . .
H1W2 H 0.0986 -0.0805 0.4230 0.452 Uiso 1 1 d R U . . .
H1W3 H 0.0341 -0.0414 0.4359 0.452 Uiso 1 1 d R U . . .
C2W C 0.1614(8) 0.0416(8) 0.4384(5) 0.345(10) Uani 1 1 d D U . . .
H2W1 H 0.1624 0.0904 0.4530 0.517 Uiso 1 1 d R U . . .
H2W2 H 0.1443 0.0225 0.4006 0.517 Uiso 1 1 d R U . . .
H2W3 H 0.2070 0.0306 0.4418 0.517 Uiso 1 1 d R U . . .
C3W C 0.1326(4) 0.0477(5) 0.5197(4) 0.450(16) Uani 1 1 d D U . . .
H3W H 0.1609 0.0895 0.5322 0.539 Uiso 1 1 calc R U . . .
N1W N 0.1193(4) 0.0147(4) 0.4658(3) 0.232(5) Uani 1 1 d D U . . .
O1W O 0.1124(2) 0.0295(2) 0.55276(17) 0.1112(16) Uani 1 1 d D . . . .
C1X C 0.1333(6) 0.0080(5) 1.0614(5) 0.272(7) Uani 1 1 d D U . . .
H1X1 H 0.1708 0.0332 1.0869 0.408 Uiso 1 1 d R U . . .
H1X2 H 0.1496 -0.0226 1.0296 0.408 Uiso 1 1 d R U . . .
H1X3 H 0.1044 -0.0169 1.0762 0.408 Uiso 1 1 d R U . . .
C2X C 0.0722(7) 0.1071(6) 1.0855(5) 0.415(12) Uani 1 1 d D U . . .
H2X1 H 0.0469 0.0936 1.1094 0.623 Uiso 1 1 d R U . . .
H2X2 H 0.0430 0.1234 1.0661 0.623 Uiso 1 1 d R U . . .
H2X3 H 0.1081 0.1419 1.1055 0.623 Uiso 1 1 d R U . . .
C3X C 0.0875(4) 0.0414(4) 0.9961(4) 0.229(6) Uani 1 1 d D U . . .
H3X H 0.0636 0.0716 0.9875 0.275 Uiso 1 1 calc R U . . .
N1X N 0.0987(4) 0.0511(4) 1.0491(3) 0.216(4) Uani 1 1 d D U . . .
O1X O 0.1064(2) -0.0021(2) 0.96231(19) 0.1073(17) Uani 1 1 d D . . . .
N1U N -0.1685(7) 0.2471(6) 0.8604(3) 0.285(6) Uani 1 1 d D U . . .
O1F O 0.38336(19) 0.47885(19) 0.87215(17) 0.1002(14) Uani 1 1 d . . . . .
H1F1 H 0.3859 0.5044 0.8569 0.150 Uiso 1 1 d R U . . .
H1F2 H 0.4213 0.4695 0.8758 0.150 Uiso 1 1 d R U . . .
O2F O 0.1774(3) 0.4650(2) 1.09234(18) 0.1363(18) Uani 1 1 d . . . . .
H2F1 H 0.1994 0.4818 1.1215 0.204 Uiso 1 1 d R U . . .
H2F2 H 0.1566 0.4938 1.0893 0.204 Uiso 1 1 d R U . . .
O3F O 0.3764(2) -0.3790(2) 0.69013(19) 0.1264(17) Uani 1 1 d . . . . .
H3F1 H 0.3769 -0.3879 0.7165 0.190 Uiso 1 1 d R U . . .
H3F2 H 0.4081 -0.3943 0.6734 0.190 Uiso 1 1 d R U . . .
O4F O 0.1863(3) -0.4172(3) 0.4358(2) 0.163(2) Uani 1 1 d . . . . .
H4F1 H 0.1932 -0.4532 0.4129 0.245 Uiso 1 1 d R U . . .
H4F2 H 0.1928 -0.3888 0.4235 0.245 Uiso 1 1 d R U . . .
O1U O -0.0836(2) 0.1995(2) 0.88443(19) 0.1187(16) Uani 1 1 d D . . . .
C1U C -0.2059(7) 0.1920(7) 0.8617(5) 0.308(8) Uani 1 1 d D U . . .
H1U1 H -0.2449 0.1800 0.8366 0.462 Uiso 1 1 d R U . . .
H1U2 H -0.2200 0.2026 0.8969 0.462 Uiso 1 1 d R U . . .
H1U3 H -0.1802 0.1551 0.8524 0.462 Uiso 1 1 d R U . . .
C3U C -0.1026(9) 0.2439(6) 0.8737(3) 0.461(17) Uani 1 1 d D U . . .
H3U H -0.0695 0.2789 0.8747 0.553 Uiso 1 1 calc R U . . .
C2U C -0.1674(12) 0.3051(7) 0.8515(7) 0.539(19) Uani 1 1 d D U . . .
H2U1 H -0.1244 0.3326 0.8636 0.809 Uiso 1 1 d R U . . .
H2U2 H -0.2019 0.3295 0.8703 0.809 Uiso 1 1 d R U . . .
H2U3 H -0.1766 0.2929 0.8140 0.809 Uiso 1 1 d 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
Mn1 O1A 1.859(4) . ?
Mn1 O3A 1.895(4) . ?
Mn1 N1A 1.950(5) . ?
Mn1 O5B 1.969(4) . ?
Mn1 N3B 2.231(5) . ?
Mn1 N1S 2.276(4) . ?
Mn2 O6B 1.850(3) . ?
Mn2 O4B 1.943(4) . ?
Mn2 N4B 1.949(4) . ?
Mn2 O2C 1.982(3) . ?
Mn2 O1F 2.197(4) . ?
Mn2 N2C 2.271(5) . ?
Mn3 O1C 1.864(4) . ?
Mn3 N1C 1.923(4) . ?
Mn3 O3C 1.931(3) . ?
Mn3 O2B 1.958(4) . ?
Mn3 O2F 2.265(4) . ?
Mn3 N2B 2.313(5) . ?
Mn4 O1B 1.842(4) . ?
Mn4 O3B 1.919(4) . ?
Mn4 N1B 1.950(4) . ?
Mn4 O5C 1.970(4) . ?
Mn4 O1U 2.275(5) . ?
Mn4 N3C 2.295(4) . ?
Mn5 O6C 1.855(4) . ?
Mn5 N4C 1.931(4) . ?
Mn5 O4C 1.932(3) . ?
Mn5 O5A 1.949(4) . ?
Mn5 O1X 2.288(4) . ?
Mn5 N3A 2.410(5) . ?
Mn6 O6A 1.850(4) . ?
Mn6 O4A 1.886(4) . ?
Mn6 N4A 1.944(4) . ?
Mn6 O5D 1.983(4) . ?
Mn6 N3D 2.247(5) . ?
Mn6 N1T 2.292(5) . ?
Mn7 O6D 1.876(4) . ?
Mn7 O4D 1.935(4) . ?
Mn7 N4D 1.950(5) . ?
Mn7 O5E 1.954(4) . ?
Mn7 O3F 2.209(4) . ?
Mn7 N3E 2.279(5) . ?
Mn8 O6E 1.879(4) . ?
Mn8 O4E 1.922(4) . ?
Mn8 N4E 1.931(5) . ?
Mn8 O2D 1.958(4) . ?
Mn8 O4F 2.238(5) . ?
Mn8 N2D 2.315(5) . ?
Mn9 O1D 1.850(4) . ?
Mn9 O3D 1.917(4) . ?
Mn9 N1D 1.938(5) . ?
Mn9 O2E 1.962(4) . ?
Mn9 O1V 2.226(6) . ?
Mn9 N2E 2.312(5) . ?
Mn10 O1E 1.862(4) . ?
Mn10 O3E 1.925(4) . ?
Mn10 N1E 1.926(5) . ?
Mn10 O2A 1.947(4) . ?
Mn10 O1W 2.306(4) . ?
Mn10 N2A 2.393(4) . ?
Cl1A C4A 1.751(5) . ?
Cl2A C18A 1.740(7) . ?
C1A O1A 1.343(5) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.464(7) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O2A 1.271(7) . ?
C7A N1A 1.327(7) . ?
C8A N2A 1.316(6) . ?
C8A O3A 1.318(6) . ?
C8A C9A 1.487(7) . ?
C9A C10A 1.493(6) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.505(6) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.491(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O4A 1.300(6) . ?
C12A N3A 1.310(6) . ?
C13A O5A 1.264(6) . ?
C13A N4A 1.336(7) . ?
C13A C14A 1.488(7) . ?
C14A C15A 1.368(8) . ?
C14A C19A 1.396(8) . ?
C15A O6A 1.372(8) . ?
C15A C16A 1.389(8) . ?
C16A C17A 1.343(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.414(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.377(8) . ?
C19A H19A 0.9500 . ?
N1A N2A 1.395(6) . ?
N3A N4A 1.432(5) . ?
Cl1B C5B 1.731(4) . ?
Cl2B C18B 1.725(3) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.455(6) . ?
C2B O1B 1.351(5) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B O2B 1.283(6) . ?
C7B N1B 1.320(6) . ?
C8B O3B 1.288(6) . ?
C8B N2B 1.289(6) . ?
C8B C9B 1.530(7) . ?
C9B C10B 1.541(7) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.533(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.481(7) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O4B 1.276(6) . ?
C12B N3B 1.324(6) . ?
C13B O5B 1.290(6) . ?
C13B N4B 1.310(6) . ?
C13B C14B 1.467(6) . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B O6B 1.324(4) . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
N1B N2B 1.415(5) . ?
N3B N4B 1.436(5) . ?
Cl1C C5C 1.737(3) . ?
Cl2C C18C 1.730(4) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C7C 1.468(6) . ?
C2C O1C 1.331(4) . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9500 . ?
C5C C6C 1.3900 . ?
C6C H6C 0.9500 . ?
C7C O2C 1.268(6) . ?
C7C N1C 1.337(6) . ?
C8C N2C 1.282(6) . ?
C8C O3C 1.308(6) . ?
C8C C9C 1.502(6) . ?
C9C C10C 1.552(6) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.517(6) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.482(7) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C N3C 1.291(6) . ?
C12C O4C 1.325(5) . ?
C13C N4C 1.277(6) . ?
C13C O5C 1.303(6) . ?
C13C C14C 1.497(6) . ?
C14C C15C 1.3900 . ?
C14C C19C 1.3900 . ?
C15C O6C 1.329(4) . ?
C15C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.3900 . ?
C19C H19C 0.9500 . ?
N1C N2C 1.433(5) . ?
N3C N4C 1.430(5) . ?
Cl1D C5D 1.744(4) . ?
Cl2D C18D 1.740(4) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.494(7) . ?
C2D O1D 1.333(5) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9500 . ?
C7D N1D 1.302(7) . ?
C7D O2D 1.304(7) . ?
C8D N2D 1.286(7) . ?
C8D O3D 1.337(6) . ?
C8D C9D 1.494(8) . ?
C9D C10D 1.515(7) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.516(7) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.482(7) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D N3D 1.299(6) . ?
C12D O4D 1.309(6) . ?
C13D O5D 1.290(6) . ?
C13D N4D 1.302(6) . ?
C13D C14D 1.461(7) . ?
C14D C15D 1.3900 . ?
C14D C19D 1.3900 . ?
C15D O6D 1.307(5) . ?
C15D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.3900 . ?
C17D H17D 0.9500 . ?
C18D C19D 1.3900 . ?
C19D H19D 0.9500 . ?
N1D N2D 1.415(6) . ?
N3D N4D 1.433(6) . ?
Cl1E C5E 1.710(5) . ?
Cl2E C18E 1.724(4) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.486(6) . ?
C2E O1E 1.333(5) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E H6E 0.9500 . ?
C7E O2E 1.296(6) . ?
C7E N1E 1.301(6) . ?
C8E O3E 1.290(6) . ?
C8E N2E 1.294(6) . ?
C8E C9E 1.485(7) . ?
C9E C10E 1.502(7) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.540(7) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E C12E 1.528(7) . ?
C11E H11I 0.9900 . ?
C11E H11J 0.9900 . ?
C12E O4E 1.291(7) . ?
C12E N3E 1.306(7) . ?
C13E O5E 1.317(7) . ?
C13E N4E 1.318(7) . ?
C13E C14E 1.458(7) . ?
C14E C15E 1.3900 . ?
C14E C19E 1.3900 . ?
C15E O6E 1.326(5) . ?
C15E C16E 1.3900 . ?
C16E C17E 1.3900 . ?
C16E H16E 0.9500 . ?
C17E C18E 1.3900 . ?
C17E H17E 0.9500 . ?
C18E C19E 1.3900 . ?
C19E H19E 0.9500 . ?
N1E N2E 1.414(5) . ?
N3E N4E 1.423(6) . ?
C1T C2T 1.3900 . ?
C1T N1T 1.3900 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T N1T 1.3900 . ?
C5T H5T 0.9500 . ?
C1V N1V 1.347(8) . ?
C1V H1V1 0.9600 . ?
C1V H1V2 0.9600 . ?
C1V H1V3 0.9600 . ?
C2V N1V 1.412(8) . ?
C2V H2V1 0.9600 . ?
C2V H2V2 0.9600 . ?
C2V H2V3 0.9600 . ?
C3V O1V 1.115(8) . ?
C3V N1V 1.339(8) . ?
C3V H3V 0.9500 . ?
C1S C2S 1.3900 . ?
C1S N1S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S N1S 1.3900 . ?
C5S H5S 0.9500 . ?
C1W N1W 1.372(8) . ?
C1W H1W1 0.9800 . ?
C1W H1W2 0.9800 . ?
C1W H1W3 0.9800 . ?
C2W N1W 1.384(8) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
C3W O1W 1.194(8) . ?
C3W N1W 1.365(9) . ?
C3W H3W 0.9500 . ?
C1X N1X 1.363(8) . ?
C1X H1X1 0.9600 . ?
C1X H1X2 0.9600 . ?
C1X H1X3 0.9600 . ?
C2X N1X 1.413(8) . ?
C2X H2X1 0.9599 . ?
C2X H2X2 0.9601 . ?
C2X H2X3 0.9600 . ?
C3X O1X 1.148(8) . ?
C3X N1X 1.389(8) . ?
C3X H3X 0.9500 . ?
N1U C1U 1.366(9) . ?
N1U C3U 1.371(9) . ?
N1U C2U 1.381(9) . ?
O1F H1F1 0.8201 . ?
O1F H1F2 0.8200 . ?
O2F H2F1 0.8200 . ?
O2F H2F2 0.8199 . ?
O3F H3F1 0.8200 . ?
O3F H3F2 0.8200 . ?
O4F H4F1 0.8200 . ?
O4F H4F2 0.8199 . ?
O1U C3U 1.214(9) . ?
C1U H1U1 0.9600 . ?
C1U H1U2 0.9600 . ?
C1U H1U3 0.9600 . ?
C3U H3U 0.9500 . ?
C2U H2U1 0.9600 . ?
C2U H2U2 0.9600 . ?
C2U H2U3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1 O3A 171.52(19) . . ?
O1A Mn1 N1A 91.6(2) . . ?
O3A Mn1 N1A 79.87(19) . . ?
O1A Mn1 O5B 93.16(19) . . ?
O3A Mn1 O5B 95.33(17) . . ?
N1A Mn1 O5B 175.2(2) . . ?
O1A Mn1 N3B 92.99(18) . . ?
O3A Mn1 N3B 89.40(15) . . ?
N1A Mn1 N3B 105.45(18) . . ?
O5B Mn1 N3B 74.69(16) . . ?
O1A Mn1 N1S 90.2(2) . . ?
O3A Mn1 N1S 90.11(18) . . ?
N1A Mn1 N1S 92.65(19) . . ?
O5B Mn1 N1S 86.95(17) . . ?
N3B Mn1 N1S 161.50(19) . . ?
O6B Mn2 O4B 169.82(16) . . ?
O6B Mn2 N4B 90.05(17) . . ?
O4B Mn2 N4B 80.05(17) . . ?
O6B Mn2 O2C 100.88(15) . . ?
O4B Mn2 O2C 88.87(16) . . ?
N4B Mn2 O2C 168.53(17) . . ?
O6B Mn2 O1F 91.17(16) . . ?
O4B Mn2 O1F 92.15(16) . . ?
N4B Mn2 O1F 95.67(16) . . ?
O2C Mn2 O1F 87.63(15) . . ?
O6B Mn2 N2C 92.59(16) . . ?
O4B Mn2 N2C 87.16(15) . . ?
N4B Mn2 N2C 101.73(17) . . ?
O2C Mn2 N2C 74.56(15) . . ?
O1F Mn2 N2C 162.19(15) . . ?
O1C Mn3 N1C 90.23(18) . . ?
O1C Mn3 O3C 169.45(17) . . ?
N1C Mn3 O3C 79.23(17) . . ?
O1C Mn3 O2B 98.55(16) . . ?
N1C Mn3 O2B 170.78(17) . . ?
O3C Mn3 O2B 92.01(16) . . ?
O1C Mn3 O2F 91.49(19) . . ?
N1C Mn3 O2F 96.85(18) . . ?
O3C Mn3 O2F 89.31(17) . . ?
O2B Mn3 O2F 85.80(17) . . ?
O1C Mn3 N2B 98.57(16) . . ?
N1C Mn3 N2B 102.61(18) . . ?
O3C Mn3 N2B 84.36(15) . . ?
O2B Mn3 N2B 73.41(17) . . ?
O2F Mn3 N2B 157.98(18) . . ?
O1B Mn4 O3B 170.62(17) . . ?
O1B Mn4 N1B 90.50(19) . . ?
O3B Mn4 N1B 80.13(18) . . ?
O1B Mn4 O5C 92.50(17) . . ?
O3B Mn4 O5C 96.88(16) . . ?
N1B Mn4 O5C 176.93(19) . . ?
O1B Mn4 O1U 92.26(19) . . ?
O3B Mn4 O1U 88.17(17) . . ?
N1B Mn4 O1U 94.70(16) . . ?
O5C Mn4 O1U 85.83(16) . . ?
O1B Mn4 N3C 92.50(17) . . ?
O3B Mn4 N3C 90.33(15) . . ?
N1B Mn4 N3C 105.11(16) . . ?
O5C Mn4 N3C 74.13(15) . . ?
O1U Mn4 N3C 159.58(16) . . ?
O6C Mn5 N4C 90.29(17) . . ?
O6C Mn5 O4C 169.45(15) . . ?
N4C Mn5 O4C 80.11(16) . . ?
O6C Mn5 O5A 96.14(16) . . ?
N4C Mn5 O5A 167.29(17) . . ?
O4C Mn5 O5A 94.13(15) . . ?
O6C Mn5 O1X 97.81(16) . . ?
N4C Mn5 O1X 88.88(16) . . ?
O4C Mn5 O1X 86.44(15) . . ?
O5A Mn5 O1X 79.41(17) . . ?
O6C Mn5 N3A 89.99(15) . . ?
N4C Mn5 N3A 118.72(16) . . ?
O4C Mn5 N3A 90.82(14) . . ?
O5A Mn5 N3A 72.37(15) . . ?
O1X Mn5 N3A 151.38(16) . . ?
O6A Mn6 O4A 171.26(19) . . ?
O6A Mn6 N4A 92.2(2) . . ?
O4A Mn6 N4A 79.06(18) . . ?
O6A Mn6 O5D 92.46(19) . . ?
O4A Mn6 O5D 96.26(17) . . ?
N4A Mn6 O5D 175.32(18) . . ?
O6A Mn6 N3D 92.65(18) . . ?
O4A Mn6 N3D 89.17(16) . . ?
N4A Mn6 N3D 104.76(18) . . ?
O5D Mn6 N3D 74.72(17) . . ?
O6A Mn6 N1T 89.8(2) . . ?
O4A Mn6 N1T 91.22(18) . . ?
N4A Mn6 N1T 93.68(18) . . ?
O5D Mn6 N1T 86.64(18) . . ?
N3D Mn6 N1T 161.28(19) . . ?
O6D Mn7 O4D 170.03(18) . . ?
O6D Mn7 N4D 89.9(2) . . ?
O4D Mn7 N4D 80.30(18) . . ?
O6D Mn7 O5E 100.66(18) . . ?
O4D Mn7 O5E 89.02(17) . . ?
N4D Mn7 O5E 169.19(19) . . ?
O6D Mn7 O3F 91.02(19) . . ?
O4D Mn7 O3F 91.80(17) . . ?
N4D Mn7 O3F 94.66(18) . . ?
O5E Mn7 O3F 87.32(18) . . ?
O6D Mn7 N3E 92.38(18) . . ?
O4D Mn7 N3E 87.73(16) . . ?
N4D Mn7 N3E 102.19(18) . . ?
O5E Mn7 N3E 75.49(17) . . ?
O3F Mn7 N3E 162.81(17) . . ?
O6E Mn8 O4E 169.76(19) . . ?
O6E Mn8 N4E 89.9(2) . . ?
O4E Mn8 N4E 79.9(2) . . ?
O6E Mn8 O2D 98.31(17) . . ?
O4E Mn8 O2D 91.91(18) . . ?
N4E Mn8 O2D 171.49(19) . . ?
O6E Mn8 O4F 91.8(2) . . ?
O4E Mn8 O4F 89.31(19) . . ?
N4E Mn8 O4F 95.62(19) . . ?
O2D Mn8 O4F 86.42(19) . . ?
O6E Mn8 N2D 98.47(18) . . ?
O4E Mn8 N2D 83.86(16) . . ?
N4E Mn8 N2D 102.89(19) . . ?
O2D Mn8 N2D 73.79(17) . . ?
O4F Mn8 N2D 158.8(2) . . ?
O1D Mn9 O3D 170.34(18) . . ?
O1D Mn9 N1D 89.9(2) . . ?
O3D Mn9 N1D 80.49(19) . . ?
O1D Mn9 O2E 92.68(17) . . ?
O3D Mn9 O2E 96.91(16) . . ?
N1D Mn9 O2E 177.4(2) . . ?
O1D Mn9 O1V 91.9(2) . . ?
O3D Mn9 O1V 90.02(19) . . ?
N1D Mn9 O1V 94.08(19) . . ?
O2E Mn9 O1V 86.12(18) . . ?
O1D Mn9 N2E 91.74(18) . . ?
O3D Mn9 N2E 89.76(15) . . ?
N1D Mn9 N2E 105.79(19) . . ?
O2E Mn9 N2E 73.86(17) . . ?
O1V Mn9 N2E 159.80(18) . . ?
O1E Mn10 O3E 169.15(18) . . ?
O1E Mn10 N1E 90.9(2) . . ?
O3E Mn10 N1E 79.10(18) . . ?
O1E Mn10 O2A 96.96(18) . . ?
O3E Mn10 O2A 93.67(17) . . ?
N1E Mn10 O2A 166.14(18) . . ?
O1E Mn10 O1W 98.26(16) . . ?
O3E Mn10 O1W 85.49(15) . . ?
N1E Mn10 O1W 86.48(17) . . ?
O2A Mn10 O1W 81.13(17) . . ?
O1E Mn10 N2A 90.47(16) . . ?
O3E Mn10 N2A 90.75(15) . . ?
N1E Mn10 N2A 119.47(17) . . ?
O2A Mn10 N2A 72.02(17) . . ?
O1W Mn10 N2A 152.60(18) . . ?
O1A C1A C2A 124.9(5) . . ?
O1A C1A C6A 115.1(5) . . ?
C2A C1A C6A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 115.9(5) . . ?
C1A C2A C7A 124.1(5) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A Cl1A 121.4(5) . . ?
C3A C4A Cl1A 118.6(5) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
O2A C7A N1A 121.1(6) . . ?
O2A C7A C2A 118.9(6) . . ?
N1A C7A C2A 120.0(7) . . ?
N2A C8A O3A 120.1(5) . . ?
N2A C8A C9A 124.0(6) . . ?
O3A C8A C9A 115.9(5) . . ?
C8A C9A C10A 115.9(5) . . ?
C8A C9A H9A1 108.3 . . ?
C10A C9A H9A1 108.3 . . ?
C8A C9A H9A2 108.3 . . ?
C10A C9A H9A2 108.3 . . ?
H9A1 C9A H9A2 107.4 . . ?
C9A C10A C11A 114.5(4) . . ?
C9A C10A H10A 108.6 . . ?
C11A C10A H10A 108.6 . . ?
C9A C10A H10B 108.6 . . ?
C11A C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C12A C11A C10A 116.1(4) . . ?
C12A C11A H11A 108.3 . . ?
C10A C11A H11A 108.3 . . ?
C12A C11A H11B 108.3 . . ?
C10A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
O4A C12A N3A 120.9(5) . . ?
O4A C12A C11A 117.9(5) . . ?
N3A C12A C11A 120.9(6) . . ?
O5A C13A N4A 121.3(5) . . ?
O5A C13A C14A 118.6(6) . . ?
N4A C13A C14A 120.0(6) . . ?
C15A C14A C19A 121.0(6) . . ?
C15A C14A C13A 124.1(6) . . ?
C19A C14A C13A 114.9(6) . . ?
C14A C15A O6A 124.7(6) . . ?
C14A C15A C16A 119.1(7) . . ?
O6A C15A C16A 116.2(7) . . ?
C17A C16A C15A 121.5(7) . . ?
C17A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C16A C17A C18A 119.6(7) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C19A C18A C17A 119.9(7) . . ?
C19A C18A Cl2A 119.0(7) . . ?
C17A C18A Cl2A 121.1(7) . . ?
C18A C19A C14A 118.9(7) . . ?
C18A C19A H19A 120.6 . . ?
C14A C19A H19A 120.6 . . ?
C7A N1A N2A 114.9(5) . . ?
C7A N1A Mn1 130.0(5) . . ?
N2A N1A Mn1 114.8(3) . . ?
C8A N2A N1A 110.4(5) . . ?
C8A N2A Mn10 143.1(4) . . ?
N1A N2A Mn10 106.5(3) . . ?
C12A N3A N4A 108.3(5) . . ?
C12A N3A Mn5 146.0(4) . . ?
N4A N3A Mn5 105.3(3) . . ?
C13A N4A N3A 114.7(5) . . ?
C13A N4A Mn6 129.7(4) . . ?
N3A N4A Mn6 115.4(3) . . ?
C1A O1A Mn1 129.0(4) . . ?
C7A O2A Mn10 124.1(4) . . ?
C8A O3A Mn1 114.8(3) . . ?
C12A O4A Mn6 116.4(3) . . ?
C13A O5A Mn5 124.6(4) . . ?
C15A O6A Mn6 129.0(4) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 123.9(4) . . ?
C6B C1B C7B 116.0(4) . . ?
O1B C2B C3B 116.2(4) . . ?
O1B C2B C1B 123.7(4) . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B Cl1B 121.7(4) . . ?
C4B C5B Cl1B 118.3(4) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
O2B C7B N1B 120.5(5) . . ?
O2B C7B C1B 119.5(6) . . ?
N1B C7B C1B 119.9(5) . . ?
O3B C8B N2B 124.9(6) . . ?
O3B C8B C9B 116.6(6) . . ?
N2B C8B C9B 118.5(6) . . ?
C8B C9B C10B 112.7(5) . . ?
C8B C9B H9B1 109.1 . . ?
C10B C9B H9B1 109.1 . . ?
C8B C9B H9B2 109.1 . . ?
C10B C9B H9B2 109.1 . . ?
H9B1 C9B H9B2 107.8 . . ?
C11B C10B C9B 112.1(5) . . ?
C11B C10B H10C 109.2 . . ?
C9B C10B H10C 109.2 . . ?
C11B C10B H10D 109.2 . . ?
C9B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C12B C11B C10B 109.5(4) . . ?
C12B C11B H11C 109.8 . . ?
C10B C11B H11C 109.8 . . ?
C12B C11B H11D 109.8 . . ?
C10B C11B H11D 109.8 . . ?
H11C C11B H11D 108.2 . . ?
O4B C12B N3B 123.8(5) . . ?
O4B C12B C11B 118.9(5) . . ?
N3B C12B C11B 116.8(5) . . ?
O5B C13B N4B 120.7(5) . . ?
O5B C13B C14B 120.0(5) . . ?
N4B C13B C14B 119.3(5) . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C13B 124.2(4) . . ?
C19B C14B C13B 115.7(4) . . ?
O6B C15B C16B 116.5(3) . . ?
O6B C15B C14B 123.5(3) . . ?
C16B C15B C14B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B Cl2B 118.5(3) . . ?
C19B C18B Cl2B 121.5(3) . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C7B N1B N2B 114.6(4) . . ?
C7B N1B Mn4 131.0(4) . . ?
N2B N1B Mn4 114.3(3) . . ?
C8B N2B N1B 108.5(4) . . ?
C8B N2B Mn3 142.7(4) . . ?
N1B N2B Mn3 106.1(3) . . ?
C12B N3B N4B 108.3(4) . . ?
C12B N3B Mn1 142.1(4) . . ?
N4B N3B Mn1 109.6(3) . . ?
C13B N4B N3B 113.8(4) . . ?
C13B N4B Mn2 131.4(4) . . ?
N3B N4B Mn2 114.6(3) . . ?
C2B O1B Mn4 130.3(3) . . ?
C7B O2B Mn3 121.1(4) . . ?
C8B O3B Mn4 112.2(4) . . ?
C12B O4B Mn2 113.1(3) . . ?
C13B O5B Mn1 121.2(3) . . ?
C15B O6B Mn2 131.4(3) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C7C 124.0(4) . . ?
C6C C1C C7C 116.0(4) . . ?
O1C C2C C3C 115.1(3) . . ?
O1C C2C C1C 124.8(3) . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C Cl1C 119.9(3) . . ?
C6C C5C Cl1C 120.1(3) . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
O2C C7C N1C 121.9(5) . . ?
O2C C7C C1C 120.2(5) . . ?
N1C C7C C1C 117.8(5) . . ?
N2C C8C O3C 124.4(5) . . ?
N2C C8C C9C 119.3(5) . . ?
O3C C8C C9C 116.3(5) . . ?
C8C C9C C10C 112.2(4) . . ?
C8C C9C H9C1 109.2 . . ?
C10C C9C H9C1 109.2 . . ?
C8C C9C H9C2 109.2 . . ?
C10C C9C H9C2 109.2 . . ?
H9C1 C9C H9C2 107.9 . . ?
C11C C10C C9C 112.5(4) . . ?
C11C C10C H10E 109.1 . . ?
C9C C10C H10E 109.1 . . ?
C11C C10C H10F 109.1 . . ?
C9C C10C H10F 109.1 . . ?
H10E C10C H10F 107.8 . . ?
C12C C11C C10C 113.1(4) . . ?
C12C C11C H11E 109.0 . . ?
C10C C11C H11E 109.0 . . ?
C12C C11C H11F 109.0 . . ?
C10C C11C H11F 109.0 . . ?
H11E C11C H11F 107.8 . . ?
N3C C12C O4C 121.6(5) . . ?
N3C C12C C11C 120.9(5) . . ?
O4C C12C C11C 117.5(5) . . ?
N4C C13C O5C 124.5(5) . . ?
N4C C13C C14C 119.2(5) . . ?
O5C C13C C14C 116.3(5) . . ?
C15C C14C C19C 120.0 . . ?
C15C C14C C13C 123.1(4) . . ?
C19C C14C C13C 116.9(4) . . ?
O6C C15C C14C 123.9(3) . . ?
O6C C15C C16C 116.1(3) . . ?
C14C C15C C16C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C Cl2C 120.6(3) . . ?
C17C C18C Cl2C 119.4(3) . . ?
C18C C19C C14C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C14C C19C H19C 120.0 . . ?
C7C N1C N2C 113.3(4) . . ?
C7C N1C Mn3 130.8(4) . . ?
N2C N1C Mn3 115.5(3) . . ?
C8C N2C N1C 107.0(4) . . ?
C8C N2C Mn2 146.8(4) . . ?
N1C N2C Mn2 106.2(3) . . ?
C12C N3C N4C 110.1(4) . . ?
C12C N3C Mn4 141.6(3) . . ?
N4C N3C Mn4 108.1(3) . . ?
C13C N4C N3C 112.9(4) . . ?
C13C N4C Mn5 132.7(4) . . ?
N3C N4C Mn5 114.3(3) . . ?
C2C O1C Mn3 126.6(3) . . ?
C7C O2C Mn2 117.9(3) . . ?
C8C O3C Mn3 111.5(3) . . ?
C12C O4C Mn5 112.6(3) . . ?
C13C O5C Mn4 118.8(3) . . ?
C15C O6C Mn5 130.4(3) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 122.9(5) . . ?
C6D C1D C7D 117.0(5) . . ?
O1D C2D C1D 123.8(4) . . ?
O1D C2D C3D 116.0(4) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D Cl1D 120.4(4) . . ?
C6D C5D Cl1D 119.5(4) . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
N1D C7D O2D 123.1(6) . . ?
N1D C7D C1D 119.0(6) . . ?
O2D C7D C1D 117.9(6) . . ?
N2D C8D O3D 121.4(6) . . ?
N2D C8D C9D 123.8(6) . . ?
O3D C8D C9D 114.7(6) . . ?
C8D C9D C10D 115.8(5) . . ?
C8D C9D H9D1 108.3 . . ?
C10D C9D H9D1 108.3 . . ?
C8D C9D H9D2 108.3 . . ?
C10D C9D H9D2 108.3 . . ?
H9D1 C9D H9D2 107.4 . . ?
C9D C10D C11D 114.3(5) . . ?
C9D C10D H10G 108.7 . . ?
C11D C10D H10G 108.7 . . ?
C9D C10D H10H 108.7 . . ?
C11D C10D H10H 108.7 . . ?
H10G C10D H10H 107.6 . . ?
C12D C11D C10D 110.9(5) . . ?
C12D C11D H11G 109.5 . . ?
C10D C11D H11G 109.5 . . ?
C12D C11D H11H 109.5 . . ?
C10D C11D H11H 109.5 . . ?
H11G C11D H11H 108.0 . . ?
N3D C12D O4D 122.4(5) . . ?
N3D C12D C11D 118.6(6) . . ?
O4D C12D C11D 118.1(6) . . ?
O5D C13D N4D 120.9(6) . . ?
O5D C13D C14D 118.7(6) . . ?
N4D C13D C14D 120.4(6) . . ?
C15D C14D C19D 120.0 . . ?
C15D C14D C13D 123.2(5) . . ?
C19D C14D C13D 116.8(5) . . ?
O6D C15D C14D 124.9(4) . . ?
O6D C15D C16D 115.1(4) . . ?
C14D C15D C16D 120.0 . . ?
C17D C16D C15D 120.0 . . ?
C17D C16D H16D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C16D C17D C18D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D Cl2D 120.6(4) . . ?
C17D C18D Cl2D 119.4(4) . . ?
C18D C19D C14D 120.0 . . ?
C18D C19D H19D 120.0 . . ?
C14D C19D H19D 120.0 . . ?
C7D N1D N2D 113.1(5) . . ?
C7D N1D Mn9 132.4(5) . . ?
N2D N1D Mn9 114.4(4) . . ?
C8D N2D N1D 110.8(5) . . ?
C8D N2D Mn8 139.3(4) . . ?
N1D N2D Mn8 106.6(3) . . ?
C12D N3D N4D 110.1(5) . . ?
C12D N3D Mn6 141.1(4) . . ?
N4D N3D Mn6 108.7(3) . . ?
C13D N4D N3D 114.9(5) . . ?
C13D N4D Mn7 131.0(4) . . ?
N3D N4D Mn7 113.9(3) . . ?
C2D O1D Mn9 130.4(3) . . ?
C7D O2D Mn8 118.7(4) . . ?
C8D O3D Mn9 112.9(4) . . ?
C12D O4D Mn7 113.1(4) . . ?
C13D O5D Mn6 120.7(4) . . ?
C15D O6D Mn7 130.3(4) . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 122.1(5) . . ?
C6E C1E C7E 117.8(5) . . ?
O1E C2E C3E 115.0(4) . . ?
O1E C2E C1E 124.9(4) . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E Cl1E 119.8(4) . . ?
C4E C5E Cl1E 120.1(4) . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
O2E C7E N1E 123.3(5) . . ?
O2E C7E C1E 116.1(6) . . ?
N1E C7E C1E 120.7(6) . . ?
O3E C8E N2E 122.1(5) . . ?
O3E C8E C9E 119.9(6) . . ?
N2E C8E C9E 117.8(5) . . ?
C8E C9E C10E 113.2(4) . . ?
C8E C9E H9E1 108.9 . . ?
C10E C9E H9E1 108.9 . . ?
C8E C9E H9E2 108.9 . . ?
C10E C9E H9E2 108.9 . . ?
H9E1 C9E H9E2 107.8 . . ?
C9E C10E C11E 113.0(5) . . ?
C9E C10E H10I 109.0 . . ?
C11E C10E H10I 109.0 . . ?
C9E C10E H10J 109.0 . . ?
C11E C10E H10J 109.0 . . ?
H10I C10E H10J 107.8 . . ?
C12E C11E C10E 112.1(4) . . ?
C12E C11E H11I 109.2 . . ?
C10E C11E H11I 109.2 . . ?
C12E C11E H11J 109.2 . . ?
C10E C11E H11J 109.2 . . ?
H11I C11E H11J 107.9 . . ?
O4E C12E N3E 124.8(6) . . ?
O4E C12E C11E 117.2(6) . . ?
N3E C12E C11E 118.0(6) . . ?
O5E C13E N4E 121.6(6) . . ?
O5E C13E C14E 118.7(6) . . ?
N4E C13E C14E 119.6(6) . . ?
C15E C14E C19E 120.0 . . ?
C15E C14E C13E 123.4(5) . . ?
C19E C14E C13E 116.5(5) . . ?
O6E C15E C16E 115.5(4) . . ?
O6E C15E C14E 124.5(4) . . ?
C16E C15E C14E 120.0 . . ?
C15E C16E C17E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
C17E C16E H16E 120.0 . . ?
C18E C17E C16E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C16E C17E H17E 120.0 . . ?
C17E C18E C19E 120.0 . . ?
C17E C18E Cl2E 119.2(3) . . ?
C19E C18E Cl2E 120.8(3) . . ?
C18E C19E C14E 120.0 . . ?
C18E C19E H19E 120.0 . . ?
C14E C19E H19E 120.0 . . ?
C7E N1E N2E 113.4(5) . . ?
C7E N1E Mn10 131.2(4) . . ?
N2E N1E Mn10 115.1(4) . . ?
C8E N2E N1E 109.0(5) . . ?
C8E N2E Mn9 142.6(4) . . ?
N1E N2E Mn9 108.1(3) . . ?
C12E N3E N4E 106.8(5) . . ?
C12E N3E Mn7 147.5(4) . . ?
N4E N3E Mn7 105.6(3) . . ?
C13E N4E N3E 114.4(5) . . ?
C13E N4E Mn8 130.5(4) . . ?
N3E N4E Mn8 115.0(4) . . ?
C2E O1E Mn10 129.7(3) . . ?
C7E O2E Mn9 120.0(4) . . ?
C8E O3E Mn10 113.4(4) . . ?
C12E O4E Mn8 111.3(4) . . ?
C13E O5E Mn7 116.3(4) . . ?
C15E O6E Mn8 127.5(3) . . ?
C2T C1T N1T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
N1T C1T H1T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
N1T C5T C4T 120.0 . . ?
N1T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T N1T C1T 120.0 . . ?
C5T N1T Mn6 115.4(4) . . ?
C1T N1T Mn6 124.6(4) . . ?
N1V C1V H1V1 108.7 . . ?
N1V C1V H1V2 109.2 . . ?
H1V1 C1V H1V2 109.5 . . ?
N1V C1V H1V3 110.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
N1V C2V H2V1 110.8 . . ?
N1V C2V H2V2 109.0 . . ?
H2V1 C2V H2V2 109.5 . . ?
N1V C2V H2V3 108.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
O1V C3V N1V 132.6(12) . . ?
O1V C3V H3V 113.7 . . ?
N1V C3V H3V 113.7 . . ?
C3V N1V C1V 116.4(8) . . ?
C3V N1V C2V 110.8(8) . . ?
C1V N1V C2V 132.8(12) . . ?
C3V O1V Mn9 142.2(10) . . ?
C2S C1S N1S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
N1S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
N1S C5S C4S 120.0 . . ?
N1S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S N1S C1S 120.0 . . ?
C5S N1S Mn1 130.0(5) . . ?
C1S N1S Mn1 110.0(5) . . ?
N1W C1W H1W1 109.4 . . ?
N1W C1W H1W2 109.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
N1W C1W H1W3 109.5 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
N1W C2W H2W1 109.7 . . ?
N1W C2W H2W2 109.1 . . ?
H2W1 C2W H2W2 109.5 . . ?
N1W C2W H2W3 109.6 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
O1W C3W N1W 126.8(9) . . ?
O1W C3W H3W 116.6 . . ?
N1W C3W H3W 116.6 . . ?
C3W N1W C1W 113.6(7) . . ?
C3W N1W C2W 112.3(8) . . ?
C1W N1W C2W 132.4(11) . . ?
C3W O1W Mn10 134.1(6) . . ?
N1X C1X H1X1 109.0 . . ?
N1X C1X H1X2 109.3 . . ?
H1X1 C1X H1X2 109.5 . . ?
N1X C1X H1X3 110.2 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
N1X C2X H2X1 109.2 . . ?
N1X C2X H2X2 109.1 . . ?
H2X1 C2X H2X2 109.5 . . ?
N1X C2X H2X3 110.1 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
O1X C3X N1X 121.7(9) . . ?
O1X C3X H3X 119.1 . . ?
N1X C3X H3X 119.1 . . ?
C1X N1X C3X 119.1(7) . . ?
C1X N1X C2X 126.5(11) . . ?
C3X N1X C2X 114.4(8) . . ?
C3X O1X Mn5 134.0(6) . . ?
C1U N1U C3U 106.8(10) . . ?
C1U N1U C2U 147.7(17) . . ?
C3U N1U C2U 105.5(10) . . ?
Mn2 O1F H1F1 155.6 . . ?
H1F1 O1F H1F2 107.7 . . ?
Mn3 O2F H2F1 162.7 . . ?
H2F1 O2F H2F2 107.7 . . ?
Mn7 O3F H3F1 147.4 . . ?
Mn7 O3F H3F2 104.9 . . ?
H3F1 O3F H3F2 107.7 . . ?
Mn8 O4F H4F1 149.4 . . ?
Mn8 O4F H4F2 102.0 . . ?
H4F1 O4F H4F2 107.7 . . ?
C3U O1U Mn4 137.4(10) . . ?
N1U C1U H1U1 108.3 . . ?
N1U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
N1U C1U H1U3 110.7 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
O1U C3U N1U 124.6(13) . . ?
O1U C3U H3U 117.7 . . ?
N1U C3U H3U 117.7 . . ?
N1U C2U H2U1 111.4 . . ?
N1U C2U H2U2 108.4 . . ?
H2U1 C2U H2U2 109.5 . . ?
N1U C2U H2U3 108.7 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 179.5(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
O1A C1A C2A C7A -1.7(6) . . . . ?
C6A C1A C2A C7A 178.8(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C4A -178.9(4) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A Cl1A 178.2(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
Cl1A C4A C5A C6A -178.2(4) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
O1A C1A C6A C5A -179.6(5) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C3A C2A C7A O2A -2.5(6) . . . . ?
C1A C2A C7A O2A 178.6(4) . . . . ?
C3A C2A C7A N1A 177.0(4) . . . . ?
C1A C2A C7A N1A -1.9(7) . . . . ?
N2A C8A C9A C10A 32.5(7) . . . . ?
O3A C8A C9A C10A -149.7(4) . . . . ?
C8A C9A C10A C11A 62.5(6) . . . . ?
C9A C10A C11A C12A 58.4(6) . . . . ?
C10A C11A C12A O4A -149.2(5) . . . . ?
C10A C11A C12A N3A 37.6(7) . . . . ?
O5A C13A C14A C15A 176.4(6) . . . . ?
N4A C13A C14A C15A -4.3(8) . . . . ?
O5A C13A C14A C19A -2.5(7) . . . . ?
N4A C13A C14A C19A 176.8(5) . . . . ?
C19A C14A C15A O6A 178.5(6) . . . . ?
C13A C14A C15A O6A -0.3(10) . . . . ?
C19A C14A C15A C16A -2.6(9) . . . . ?
C13A C14A C15A C16A 178.6(6) . . . . ?
C14A C15A C16A C17A 1.2(11) . . . . ?
O6A C15A C16A C17A -179.8(7) . . . . ?
C15A C16A C17A C18A -0.9(12) . . . . ?
C16A C17A C18A C19A 2.0(11) . . . . ?
C16A C17A C18A Cl2A -176.8(6) . . . . ?
C17A C18A C19A C14A -3.3(9) . . . . ?
Cl2A C18A C19A C14A 175.5(4) . . . . ?
C15A C14A C19A C18A 3.7(9) . . . . ?
C13A C14A C19A C18A -177.4(5) . . . . ?
O2A C7A N1A N2A -0.5(8) . . . . ?
C2A C7A N1A N2A 180.0(4) . . . . ?
O2A C7A N1A Mn1 -174.5(4) . . . . ?
C2A C7A N1A Mn1 6.0(8) . . . . ?
O3A C8A N2A N1A -2.8(6) . . . . ?
C9A C8A N2A N1A 175.0(4) . . . . ?
O3A C8A N2A Mn10 174.2(4) . . . . ?
C9A C8A N2A Mn10 -8.0(9) . . . . ?
C7A N1A N2A C8A -174.1(4) . . . . ?
Mn1 N1A N2A C8A 0.8(5) . . . . ?
C7A N1A N2A Mn10 7.8(5) . . . . ?
Mn1 N1A N2A Mn10 -177.30(18) . . . . ?
O4A C12A N3A N4A 0.7(7) . . . . ?
C11A C12A N3A N4A 173.7(4) . . . . ?
O4A C12A N3A Mn5 171.4(4) . . . . ?
C11A C12A N3A Mn5 -15.6(9) . . . . ?
O5A C13A N4A N3A -0.5(7) . . . . ?
C14A C13A N4A N3A -179.8(4) . . . . ?
O5A C13A N4A Mn6 -174.3(4) . . . . ?
C14A C13A N4A Mn6 6.4(7) . . . . ?
C12A N3A N4A C13A -176.8(4) . . . . ?
Mn5 N3A N4A C13A 8.6(5) . . . . ?
C12A N3A N4A Mn6 -2.0(5) . . . . ?
Mn5 N3A N4A Mn6 -176.69(18) . . . . ?
C2A C1A O1A Mn1 1.0(7) . . . . ?
C6A C1A O1A Mn1 -179.4(3) . . . . ?
N1A Mn1 O1A C1A 1.7(5) . . . . ?
O5B Mn1 O1A C1A -178.6(5) . . . . ?
N3B Mn1 O1A C1A -103.8(5) . . . . ?
N1S Mn1 O1A C1A 94.4(5) . . . . ?
N1A C7A O2A Mn10 -10.2(8) . . . . ?
C2A C7A O2A Mn10 169.3(3) . . . . ?
N2A C8A O3A Mn1 3.5(6) . . . . ?
C9A C8A O3A Mn1 -174.4(3) . . . . ?
N1A Mn1 O3A C8A -2.2(3) . . . . ?
O5B Mn1 O3A C8A 178.2(3) . . . . ?
N3B Mn1 O3A C8A 103.7(3) . . . . ?
N1S Mn1 O3A C8A -94.8(3) . . . . ?
N3A C12A O4A Mn6 1.1(6) . . . . ?
C11A C12A O4A Mn6 -172.2(3) . . . . ?
N4A Mn6 O4A C12A -1.7(4) . . . . ?
O5D Mn6 O4A C12A 178.0(4) . . . . ?
N3D Mn6 O4A C12A 103.5(4) . . . . ?
N1T Mn6 O4A C12A -95.2(4) . . . . ?
N4A C13A O5A Mn5 -11.5(7) . . . . ?
C14A C13A O5A Mn5 167.7(3) . . . . ?
C14A C15A O6A Mn6 2.8(10) . . . . ?
C16A C15A O6A Mn6 -176.1(5) . . . . ?
N4A Mn6 O6A C15A -1.0(5) . . . . ?
O5D Mn6 O6A C15A 179.3(5) . . . . ?
N3D Mn6 O6A C15A -105.9(5) . . . . ?
N1T Mn6 O6A C15A 92.7(5) . . . . ?
C6B C1B C2B O1B -176.7(4) . . . . ?
C7B C1B C2B O1B 8.0(5) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B -175.3(4) . . . . ?
O1B C2B C3B C4B 177.0(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B Cl1B -178.1(4) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
Cl1B C5B C6B C1B 178.0(4) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B 175.6(4) . . . . ?
C2B C1B C7B O2B -178.9(4) . . . . ?
C6B C1B C7B O2B 5.6(6) . . . . ?
C2B C1B C7B N1B -3.1(6) . . . . ?
C6B C1B C7B N1B -178.5(4) . . . . ?
O3B C8B C9B C10B -36.2(6) . . . . ?
N2B C8B C9B C10B 144.9(5) . . . . ?
C8B C9B C10B C11B -165.9(5) . . . . ?
C9B C10B C11B C12B 73.5(6) . . . . ?
C10B C11B C12B O4B -84.2(6) . . . . ?
C10B C11B C12B N3B 87.5(6) . . . . ?
O5B C13B C14B C15B -176.6(4) . . . . ?
N4B C13B C14B C15B 1.9(6) . . . . ?
O5B C13B C14B C19B 2.4(6) . . . . ?
N4B C13B C14B C19B -179.1(4) . . . . ?
C19B C14B C15B O6B -179.9(4) . . . . ?
C13B C14B C15B O6B -1.0(5) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13B C14B C15B C16B 179.0(4) . . . . ?
O6B C15B C16B C17B 179.9(4) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B Cl2B -178.5(4) . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
Cl2B C18B C19B C14B 178.4(4) . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13B C14B C19B C18B -179.0(4) . . . . ?
O2B C7B N1B N2B -5.7(7) . . . . ?
C1B C7B N1B N2B 178.4(4) . . . . ?
O2B C7B N1B Mn4 176.6(3) . . . . ?
C1B C7B N1B Mn4 0.8(7) . . . . ?
O3B C8B N2B N1B -2.1(7) . . . . ?
C9B C8B N2B N1B 176.7(4) . . . . ?
O3B C8B N2B Mn3 155.2(4) . . . . ?
C9B C8B N2B Mn3 -26.0(9) . . . . ?
C7B N1B N2B C8B -177.0(5) . . . . ?
Mn4 N1B N2B C8B 1.0(5) . . . . ?
C7B N1B N2B Mn3 17.1(5) . . . . ?
Mn4 N1B N2B Mn3 -164.89(18) . . . . ?
O4B C12B N3B N4B 1.9(7) . . . . ?
C11B C12B N3B N4B -169.3(4) . . . . ?
O4B C12B N3B Mn1 -177.4(4) . . . . ?
C11B C12B N3B Mn1 11.3(9) . . . . ?
O5B C13B N4B N3B 2.8(7) . . . . ?
C14B C13B N4B N3B -175.6(4) . . . . ?
O5B C13B N4B Mn2 177.2(4) . . . . ?
C14B C13B N4B Mn2 -1.3(7) . . . . ?
C12B N3B N4B C13B 177.3(5) . . . . ?
Mn1 N3B N4B C13B -3.2(5) . . . . ?
C12B N3B N4B Mn2 1.9(5) . . . . ?
Mn1 N3B N4B Mn2 -178.50(18) . . . . ?
C3B C2B O1B Mn4 172.3(3) . . . . ?
C1B C2B O1B Mn4 -10.8(6) . . . . ?
N1B Mn4 O1B C2B 6.9(5) . . . . ?
O5C Mn4 O1B C2B -173.8(4) . . . . ?
O1U Mn4 O1B C2B -87.8(5) . . . . ?
N3C Mn4 O1B C2B 112.0(4) . . . . ?
N1B C7B O2B Mn3 -12.9(7) . . . . ?
C1B C7B O2B Mn3 163.0(3) . . . . ?
N2B C8B O3B Mn4 2.2(7) . . . . ?
C9B C8B O3B Mn4 -176.7(3) . . . . ?
N3B C12B O4B Mn2 -4.8(7) . . . . ?
C11B C12B O4B Mn2 166.3(4) . . . . ?
N4B C13B O5B Mn1 -0.9(7) . . . . ?
C14B C13B O5B Mn1 177.6(3) . . . . ?
C16B C15B O6B Mn2 179.3(3) . . . . ?
C14B C15B O6B Mn2 -0.8(5) . . . . ?
O4B Mn2 O6B C15B 14.5(12) . . . . ?
N4B Mn2 O6B C15B 1.1(4) . . . . ?
O2C Mn2 O6B C15B 177.6(4) . . . . ?
O1F Mn2 O6B C15B -94.6(4) . . . . ?
N2C Mn2 O6B C15B 102.9(4) . . . . ?
C6C C1C C2C O1C 178.8(5) . . . . ?
C7C C1C C2C O1C 0.1(5) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C7C C1C C2C C3C -178.7(5) . . . . ?
O1C C2C C3C C4C -178.9(4) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C Cl1C -179.6(4) . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
Cl1C C5C C6C C1C 179.6(4) . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C7C C1C C6C C5C 178.8(4) . . . . ?
C2C C1C C7C O2C 171.2(4) . . . . ?
C6C C1C C7C O2C -7.5(6) . . . . ?
C2C C1C C7C N1C -5.8(6) . . . . ?
C6C C1C C7C N1C 175.5(4) . . . . ?
N2C C8C C9C C10C -110.6(5) . . . . ?
O3C C8C C9C C10C 67.6(6) . . . . ?
C8C C9C C10C C11C -69.4(6) . . . . ?
C9C C10C C11C C12C -178.3(4) . . . . ?
C10C C11C C12C N3C -107.2(6) . . . . ?
C10C C11C C12C O4C 70.4(6) . . . . ?
N4C C13C C14C C15C 3.8(6) . . . . ?
O5C C13C C14C C15C -174.9(3) . . . . ?
N4C C13C C14C C19C -177.4(4) . . . . ?
O5C C13C C14C C19C 3.9(5) . . . . ?
C19C C14C C15C O6C -178.3(4) . . . . ?
C13C C14C C15C O6C 0.5(4) . . . . ?
C19C C14C C15C C16C 0.0 . . . . ?
C13C C14C C15C C16C 178.8(4) . . . . ?
O6C C15C C16C C17C 178.4(4) . . . . ?
C14C C15C C16C C17C 0.0 . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
C16C C17C C18C Cl2C 179.9(3) . . . . ?
C17C C18C C19C C14C 0.0 . . . . ?
Cl2C C18C C19C C14C -179.9(3) . . . . ?
C15C C14C C19C C18C 0.0 . . . . ?
C13C C14C C19C C18C -178.9(4) . . . . ?
O2C C7C N1C N2C 1.3(7) . . . . ?
C1C C7C N1C N2C 178.3(4) . . . . ?
O2C C7C N1C Mn3 173.7(4) . . . . ?
C1C C7C N1C Mn3 -9.4(7) . . . . ?
O3C C8C N2C N1C 0.8(7) . . . . ?
C9C C8C N2C N1C 178.8(4) . . . . ?
O3C C8C N2C Mn2 178.7(4) . . . . ?
C9C C8C N2C Mn2 -3.3(9) . . . . ?
C7C N1C N2C C8C 161.6(4) . . . . ?
Mn3 N1C N2C C8C -12.0(5) . . . . ?
C7C N1C N2C Mn2 -17.2(5) . . . . ?
Mn3 N1C N2C Mn2 169.21(19) . . . . ?
O4C C12C N3C N4C 1.2(7) . . . . ?
C11C C12C N3C N4C 178.7(4) . . . . ?
O4C C12C N3C Mn4 176.5(3) . . . . ?
C11C C12C N3C Mn4 -6.1(9) . . . . ?
O5C C13C N4C N3C -0.4(7) . . . . ?
C14C C13C N4C N3C -178.9(4) . . . . ?
O5C C13C N4C Mn5 176.7(3) . . . . ?
C14C C13C N4C Mn5 -1.9(7) . . . . ?
C12C N3C N4C C13C -174.8(4) . . . . ?
Mn4 N3C N4C C13C 8.3(5) . . . . ?
C12C N3C N4C Mn5 7.6(5) . . . . ?
Mn4 N3C N4C Mn5 -169.28(17) . . . . ?
C3C C2C O1C Mn3 -160.4(3) . . . . ?
C1C C2C O1C Mn3 20.7(6) . . . . ?
N1C Mn3 O1C C2C -25.8(4) . . . . ?
O3C Mn3 O1C C2C -23.1(13) . . . . ?
O2B Mn3 O1C C2C 157.1(4) . . . . ?
O2F Mn3 O1C C2C 71.1(4) . . . . ?
N2B Mn3 O1C C2C -128.6(4) . . . . ?
N1C C7C O2C Mn2 19.4(7) . . . . ?
C1C C7C O2C Mn2 -157.5(3) . . . . ?
N2C C8C O3C Mn3 10.4(6) . . . . ?
C9C C8C O3C Mn3 -167.7(3) . . . . ?
N3C C12C O4C Mn5 -9.4(6) . . . . ?
C11C C12C O4C Mn5 173.1(4) . . . . ?
N4C C13C O5C Mn4 -10.0(7) . . . . ?
C14C C13C O5C Mn4 168.6(3) . . . . ?
C14C C15C O6C Mn5 -7.0(5) . . . . ?
C16C C15C O6C Mn5 174.7(2) . . . . ?
N4C Mn5 O6C C15C 6.9(4) . . . . ?
O4C Mn5 O6C C15C -17.4(11) . . . . ?
O5A Mn5 O6C C15C 175.9(4) . . . . ?
O1X Mn5 O6C C15C 95.8(4) . . . . ?
N3A Mn5 O6C C15C -111.9(4) . . . . ?
C6D C1D C2D O1D -175.7(5) . . . . ?
C7D C1D C2D O1D 7.3(5) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C7D C1D C2D C3D -177.0(5) . . . . ?
O1D C2D C3D C4D 176.1(5) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D Cl1D -178.4(4) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
Cl1D C5D C6D C1D 178.4(4) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C7D C1D C6D C5D 177.2(4) . . . . ?
C2D C1D C7D N1D 2.1(7) . . . . ?
C6D C1D C7D N1D -175.0(4) . . . . ?
C2D C1D C7D O2D -177.5(4) . . . . ?
C6D C1D C7D O2D 5.5(7) . . . . ?
N2D C8D C9D C10D 147.5(6) . . . . ?
O3D C8D C9D C10D -36.5(7) . . . . ?
C8D C9D C10D C11D -162.3(5) . . . . ?
C9D C10D C11D C12D 71.4(7) . . . . ?
C10D C11D C12D N3D 87.6(7) . . . . ?
C10D C11D C12D O4D -81.9(7) . . . . ?
O5D C13D C14D C15D -175.6(4) . . . . ?
N4D C13D C14D C15D 3.5(7) . . . . ?
O5D C13D C14D C19D 3.6(6) . . . . ?
N4D C13D C14D C19D -177.3(4) . . . . ?
C19D C14D C15D O6D 179.8(5) . . . . ?
C13D C14D C15D O6D -1.0(6) . . . . ?
C19D C14D C15D C16D 0.0 . . . . ?
C13D C14D C15D C16D 179.2(4) . . . . ?
O6D C15D C16D C17D -179.8(5) . . . . ?
C14D C15D C16D C17D 0.0 . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C19D 0.0 . . . . ?
C16D C17D C18D Cl2D -179.2(4) . . . . ?
C17D C18D C19D C14D 0.0 . . . . ?
Cl2D C18D C19D C14D 179.2(4) . . . . ?
C15D C14D C19D C18D 0.0 . . . . ?
C13D C14D C19D C18D -179.2(4) . . . . ?
O2D C7D N1D N2D -5.7(8) . . . . ?
C1D C7D N1D N2D 174.8(4) . . . . ?
O2D C7D N1D Mn9 176.6(4) . . . . ?
C1D C7D N1D Mn9 -2.9(8) . . . . ?
O3D C8D N2D N1D 0.2(7) . . . . ?
C9D C8D N2D N1D 175.9(5) . . . . ?
O3D C8D N2D Mn8 155.7(4) . . . . ?
C9D C8D N2D Mn8 -28.7(9) . . . . ?
C7D N1D N2D C8D -178.8(5) . . . . ?
Mn9 N1D N2D C8D -0.7(6) . . . . ?
C7D N1D N2D Mn8 17.6(5) . . . . ?
Mn9 N1D N2D Mn8 -164.3(2) . . . . ?
O4D C12D N3D N4D 0.0(8) . . . . ?
C11D C12D N3D N4D -169.0(4) . . . . ?
O4D C12D N3D Mn6 -177.0(4) . . . . ?
C11D C12D N3D Mn6 13.9(9) . . . . ?
O5D C13D N4D N3D 2.4(8) . . . . ?
C14D C13D N4D N3D -176.7(4) . . . . ?
O5D C13D N4D Mn7 176.7(4) . . . . ?
C14D C13D N4D Mn7 -2.3(8) . . . . ?
C12D N3D N4D C13D 178.7(5) . . . . ?
Mn6 N3D N4D C13D -3.2(5) . . . . ?
C12D N3D N4D Mn7 3.4(5) . . . . ?
Mn6 N3D N4D Mn7 -178.5(2) . . . . ?
C1D C2D O1D Mn9 -16.5(7) . . . . ?
C3D C2D O1D Mn9 167.6(3) . . . . ?
N1D Mn9 O1D C2D 12.5(5) . . . . ?
O2E Mn9 O1D C2D -167.7(5) . . . . ?
O1V Mn9 O1D C2D -81.5(5) . . . . ?
N2E Mn9 O1D C2D 118.3(5) . . . . ?
N1D C7D O2D Mn8 -13.3(8) . . . . ?
C1D C7D O2D Mn8 166.2(3) . . . . ?
N2D C8D O3D Mn9 0.4(6) . . . . ?
C9D C8D O3D Mn9 -175.7(4) . . . . ?
N3D C12D O4D Mn7 -3.5(7) . . . . ?
C11D C12D O4D Mn7 165.6(4) . . . . ?
N4D C13D O5D Mn6 0.0(7) . . . . ?
C14D C13D O5D Mn6 179.1(3) . . . . ?
C14D C15D O6D Mn7 -2.7(7) . . . . ?
C16D C15D O6D Mn7 177.1(3) . . . . ?
N4D Mn7 O6D C15D 3.0(5) . . . . ?
O5E Mn7 O6D C15D -179.1(5) . . . . ?
O3F Mn7 O6D C15D -91.6(5) . . . . ?
N3E Mn7 O6D C15D 105.2(5) . . . . ?
C6E C1E C2E O1E -178.1(4) . . . . ?
C7E C1E C2E O1E -0.2(5) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C7E C1E C2E C3E 177.9(4) . . . . ?
O1E C2E C3E C4E 178.3(4) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C3E C4E C5E Cl1E -178.1(4) . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
Cl1E C5E C6E C1E 178.1(4) . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C7E C1E C6E C5E -178.0(4) . . . . ?
C2E C1E C7E O2E -175.4(3) . . . . ?
C6E C1E C7E O2E 2.6(6) . . . . ?
C2E C1E C7E N1E 5.7(6) . . . . ?
C6E C1E C7E N1E -176.4(4) . . . . ?
O3E C8E C9E C10E 70.7(7) . . . . ?
N2E C8E C9E C10E -104.8(6) . . . . ?
C8E C9E C10E C11E -176.1(5) . . . . ?
C9E C10E C11E C12E -69.4(7) . . . . ?
C10E C11E C12E O4E 66.4(7) . . . . ?
C10E C11E C12E N3E -112.6(6) . . . . ?
O5E C13E C14E C15E 173.2(4) . . . . ?
N4E C13E C14E C15E -8.0(8) . . . . ?
O5E C13E C14E C19E -4.1(7) . . . . ?
N4E C13E C14E C19E 174.8(5) . . . . ?
C19E C14E C15E O6E 179.1(5) . . . . ?
C13E C14E C15E O6E 2.0(6) . . . . ?
C19E C14E C15E C16E 0.0 . . . . ?
C13E C14E C15E C16E -177.2(5) . . . . ?
O6E C15E C16E C17E -179.2(5) . . . . ?
C14E C15E C16E C17E 0.0 . . . . ?
C15E C16E C17E C18E 0.0 . . . . ?
C16E C17E C18E C19E 0.0 . . . . ?
C16E C17E C18E Cl2E 179.5(4) . . . . ?
C17E C18E C19E C14E 0.0 . . . . ?
Cl2E C18E C19E C14E -179.5(4) . . . . ?
C15E C14E C19E C18E 0.0 . . . . ?
C13E C14E C19E C18E 177.4(5) . . . . ?
O2E C7E N1E N2E 1.3(7) . . . . ?
C1E C7E N1E N2E -179.9(4) . . . . ?
O2E C7E N1E Mn10 175.4(4) . . . . ?
C1E C7E N1E Mn10 -5.7(7) . . . . ?
O3E C8E N2E N1E 1.6(7) . . . . ?
C9E C8E N2E N1E 176.9(4) . . . . ?
O3E C8E N2E Mn9 174.4(4) . . . . ?
C9E C8E N2E Mn9 -10.3(9) . . . . ?
C7E N1E N2E C8E -177.9(5) . . . . ?
Mn10 N1E N2E C8E 7.0(5) . . . . ?
C7E N1E N2E Mn9 6.7(5) . . . . ?
Mn10 N1E N2E Mn9 -168.41(18) . . . . ?
O4E C12E N3E N4E -1.0(7) . . . . ?
C11E C12E N3E N4E 177.9(4) . . . . ?
O4E C12E N3E Mn7 -179.3(4) . . . . ?
C11E C12E N3E Mn7 -0.5(10) . . . . ?
O5E C13E N4E N3E -2.5(8) . . . . ?
C14E C13E N4E N3E 178.7(5) . . . . ?
O5E C13E N4E Mn8 173.0(4) . . . . ?
C14E C13E N4E Mn8 -5.8(9) . . . . ?
C12E N3E N4E C13E 165.9(5) . . . . ?
Mn7 N3E N4E C13E -15.0(5) . . . . ?
C12E N3E N4E Mn8 -10.2(5) . . . . ?
Mn7 N3E N4E Mn8 168.8(2) . . . . ?
C3E C2E O1E Mn10 176.2(3) . . . . ?
C1E C2E O1E Mn10 -5.6(6) . . . . ?
O3E Mn10 O1E C2E -18.3(12) . . . . ?
N1E Mn10 O1E C2E 4.7(4) . . . . ?
O2A Mn10 O1E C2E 173.3(4) . . . . ?
O1W Mn10 O1E C2E 91.3(4) . . . . ?
N2A Mn10 O1E C2E -114.8(4) . . . . ?
N1E C7E O2E Mn9 -10.9(7) . . . . ?
C1E C7E O2E Mn9 170.2(3) . . . . ?
N2E C8E O3E Mn10 -9.4(7) . . . . ?
C9E C8E O3E Mn10 175.4(4) . . . . ?
N3E C12E O4E Mn8 11.5(7) . . . . ?
C11E C12E O4E Mn8 -167.4(4) . . . . ?
N4E C13E O5E Mn7 23.0(8) . . . . ?
C14E C13E O5E Mn7 -158.2(4) . . . . ?
C16E C15E O6E Mn8 -162.8(3) . . . . ?
C14E C15E O6E Mn8 18.0(7) . . . . ?
O4E Mn8 O6E C15E -23.6(14) . . . . ?
N4E Mn8 O6E C15E -23.0(5) . . . . ?
O2D Mn8 O6E C15E 159.2(5) . . . . ?
O4F Mn8 O6E C15E 72.6(5) . . . . ?
N2D Mn8 O6E C15E -126.1(5) . . . . ?
C4T C5T N1T Mn6 -177.0(3) . . . . ?
C2T C1T N1T C5T 0.0 . . . . ?
C2T C1T N1T Mn6 176.8(4) . . . . ?
O1V C3V N1V C1V 0.0(3) . . . . ?
O1V C3V N1V C2V 179.91(16) . . . . ?
N1V C3V O1V Mn9 177.0(5) . . . . ?
C4S C5S N1S Mn1 -179.9(5) . . . . ?
C2S C1S N1S C5S 0.0 . . . . ?
C2S C1S N1S Mn1 179.9(4) . . . . ?
O1W C3W N1W C2W -166.9(10) . . . . ?
N1W C3W O1W Mn10 159.0(5) . . . . ?
N1X C3X O1X Mn5 -149.3(5) . . . . ?
Mn4 O1U C3U N1U -178.9(4) . . . . ?


_refine_diff_density_max         0.838
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.077

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 0.140 0.561 0.432 4898 1526 ' '
2 0.153 0.866 0.059 7 0 ' '
3 0.847 0.134 0.941 9 0 ' '
_platon_squeeze_details          
;
The total potential solvent accessible void volume is ca.  4898.9 Ang^3.
Electron Count per Cell is equal to 1526  which should be included 
in D(calc), F000 & Mol.Wght.

There are ca. nineteen DMF solvent molecules distributed to each 
coorination molecule according to the SQUEEZE/PLATON result.
;

# start Validation Reply Form

_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C2S Check 
RESPONSE: This is due to the untreated disorder of the solvent molecules, 
although the crystal has been determined at low temperature.
;
_vrf_PLAT242_3                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N1S Check.  
RESPONSE: This is due to the untreated disorder of some solvent molecules, 
although the crystal has been determined at low temperature.
;
_vrf_PLAT316_3                   
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C1V Check.  
RESPONSE: This is due to the untreated disorder of some solvent molecules, 
although the crystal has been determined at low temperature.
;
_vrf_PLAT602_3                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Due to the highly disordered solvent in the crystal strucutre,
they are treated by the PLATON/QUEEZE program in the final refinement.
There are ca. nineteen DMF solvent molecules distributed to each 
coorination molecule according to the SQUEEZE/PLATON result.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DMF and Pyridine'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1478405'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C117 H106 Br10 Mn10 N26 O38'
_chemical_formula_sum            'C117 H106 Br10 Mn10 N26 O38'
_chemical_formula_weight         3832.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   20.239(9)
_cell_length_b                   21.285(9)
_cell_length_c                   26.335(11)
_cell_angle_alpha                113.598(6)
_cell_angle_beta                 91.571(7)
_cell_angle_gamma                95.727(6)
_cell_volume                     10316(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7588
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.11

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             3788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.585
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7824
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16974
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         19.343
_diffrn_reflns_theta_full        19.343
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             16974
_reflns_number_gt                8296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/7 (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)+(0.1048P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16974
_refine_ls_number_parameters     1654
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2597
_refine_ls_wR_factor_gt          0.2351
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.140
_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
Mn1 Mn 0.34792(17) 0.19021(15) 0.76049(12) 0.0597(10) Uani 1 1 d . . . . .
Mn2 Mn 0.33401(15) 0.41640(13) 0.90916(12) 0.0494(9) Uani 1 1 d . . . . .
Mn3 Mn 0.14087(15) 0.40702(12) 1.01090(11) 0.0402(8) Uani 1 1 d . . . . .
Mn4 Mn 0.01571(15) 0.17967(12) 0.91307(10) 0.0388(8) Uani 1 1 d . . . . .
Mn5 Mn 0.13379(15) -0.01970(12) 0.88258(11) 0.0424(8) Uani 1 1 d . . . . .
Mn6 Mn 0.33728(16) -0.11229(14) 0.79606(12) 0.0540(9) Uani 1 1 d . . . . .
Mn7 Mn 0.32880(16) -0.33911(14) 0.64399(12) 0.0564(9) Uani 1 1 d . . . . .
Mn8 Mn 0.14566(16) -0.37148(13) 0.50993(11) 0.0487(9) Uani 1 1 d . . . . .
Mn9 Mn 0.02290(15) -0.17309(13) 0.58949(11) 0.0459(9) Uani 1 1 d . . . . .
Mn10 Mn 0.14718(17) 0.05493(13) 0.64007(11) 0.0554(10) Uani 1 1 d . . . . .
Br1A Br 0.3338(2) 0.1884(2) 0.48009(14) 0.1745(18) Uani 1 1 d . U . . .
Br2A Br 0.30255(14) -0.09648(13) 1.07774(10) 0.0889(9) Uani 1 1 d . . . . .
N1A N 0.2775(9) 0.1455(7) 0.7024(6) 0.057(5) Uani 1 1 d . . . . .
N2A N 0.2248(7) 0.1082(8) 0.7172(6) 0.046(4) Uani 1 1 d . . . . .
N3A N 0.2120(7) -0.0580(6) 0.8172(5) 0.026(4) Uani 1 1 d . . . . .
N4A N 0.2609(6) -0.0822(6) 0.8390(5) 0.025(3) Uani 1 1 d . U . . .
O1A O 0.3905(7) 0.2273(6) 0.7129(6) 0.070(4) Uani 1 1 d . . . . .
O2A O 0.2096(7) 0.1229(6) 0.6257(5) 0.056(4) Uani 1 1 d . U . . .
O3A O 0.2962(7) 0.1482(5) 0.7978(5) 0.043(3) Uani 1 1 d . . . . .
O4A O 0.2913(7) -0.0769(5) 0.7530(5) 0.045(3) Uani 1 1 d . . . . .
O5A O 0.1888(6) -0.0718(5) 0.9069(5) 0.042(3) Uani 1 1 d . U . . .
O6A O 0.3742(6) -0.1420(6) 0.8460(6) 0.068(4) Uani 1 1 d . . . . .
C1A C 0.3745(9) 0.2187(9) 0.6615(5) 0.108(9) Uani 1 1 d G U . . .
C2A C 0.3147(8) 0.1834(8) 0.6321(7) 0.102(8) Uani 1 1 d G U . . .
C3A C 0.3014(7) 0.1772(7) 0.5782(7) 0.083(7) Uani 1 1 d G U . . .
H3A H 0.2605 0.1531 0.5581 0.100 Uiso 1 1 calc R U . . .
C4A C 0.3480(9) 0.2064(9) 0.5536(5) 0.091(8) Uani 1 1 d G U . . .
C5A C 0.4079(8) 0.2417(8) 0.5830(7) 0.096(8) Uani 1 1 d G U . . .
H5A H 0.4397 0.2616 0.5662 0.115 Uiso 1 1 calc R U . . .
C6A C 0.4211(7) 0.2478(7) 0.6369(7) 0.085(7) Uani 1 1 d G U . . .
H6A H 0.4620 0.2719 0.6570 0.102 Uiso 1 1 calc R U . . .
C7A C 0.2615(12) 0.1463(10) 0.6553(10) 0.053(6) Uani 1 1 d . U . . .
C8A C 0.2425(10) 0.1158(9) 0.7705(8) 0.035(5) Uani 1 1 d . U . . .
C9A C 0.1901(9) 0.0865(8) 0.7995(7) 0.041(5) Uani 1 1 d . U . . .
H9A1 H 0.2132 0.0789 0.8298 0.049 Uiso 1 1 calc R U . . .
H9A2 H 0.1595 0.1215 0.8166 0.049 Uiso 1 1 calc R U . . .
C10A C 0.1495(9) 0.0201(8) 0.7618(7) 0.046(5) Uani 1 1 d . . . . .
H10A H 0.1244 0.0285 0.7328 0.055 Uiso 1 1 calc R U . . .
H10B H 0.1166 0.0065 0.7838 0.055 Uiso 1 1 calc R U . . .
C11A C 0.1888(9) -0.0397(8) 0.7335(6) 0.036(5) Uani 1 1 d . . . . .
H11A H 0.2159 -0.0291 0.7066 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1568 -0.0809 0.7120 0.043 Uiso 1 1 calc R U . . .
C12A C 0.2355(10) -0.0589(8) 0.7707(9) 0.036(5) Uani 1 1 d . U . . .
C13A C 0.2457(10) -0.0833(8) 0.8875(8) 0.035(5) Uani 1 1 d . U . . .
C14A C 0.2933(7) -0.1088(6) 0.9173(5) 0.045(5) Uani 1 1 d G . . . .
C15A C 0.3535(8) -0.1317(6) 0.8981(5) 0.044(5) Uani 1 1 d G U . . .
C16A C 0.3984(6) -0.1448(6) 0.9324(7) 0.085(8) Uani 1 1 d G . . . .
H16A H 0.4396 -0.1604 0.9192 0.102 Uiso 1 1 calc R U . . .
C17A C 0.3832(7) -0.1350(6) 0.9860(6) 0.063(6) Uani 1 1 d G U . . .
H17A H 0.4139 -0.1440 1.0095 0.076 Uiso 1 1 calc R U . . .
C18A C 0.3230(8) -0.1121(7) 1.0052(4) 0.063(6) Uani 1 1 d G U . . .
C19A C 0.2781(6) -0.0990(6) 0.9709(6) 0.058(6) Uani 1 1 d G U . . .
H19A H 0.2370 -0.0833 0.9841 0.070 Uiso 1 1 calc R U . . .
Br1B Br -0.02776(14) 0.33344(10) 1.21426(9) 0.0782(8) Uani 1 1 d . . . . .
Br2B Br 0.63482(13) 0.26843(12) 0.95040(14) 0.1072(11) Uani 1 1 d . . . . .
N1B N 0.0520(7) 0.2740(7) 0.9649(6) 0.038(4) Uani 1 1 d . U . . .
N2B N 0.0873(7) 0.3126(7) 0.9398(6) 0.042(4) Uani 1 1 d . U . . .
N3B N 0.3107(8) 0.2889(8) 0.8121(8) 0.055(5) Uani 1 1 d . . . . .
N4B N 0.3601(9) 0.3275(7) 0.8585(7) 0.058(5) Uani 1 1 d . . . . .
O1B O -0.0225(6) 0.1632(5) 0.9696(4) 0.045(3) Uani 1 1 d . . . . .
O2B O 0.0738(5) 0.3697(5) 1.0455(4) 0.033(3) Uani 1 1 d . . . . .
O3B O 0.0578(5) 0.2109(5) 0.8615(4) 0.031(3) Uani 1 1 d . U . . .
O4B O 0.2587(6) 0.3887(6) 0.8530(4) 0.052(4) Uani 1 1 d . . . . .
O5B O 0.4147(7) 0.2360(6) 0.8220(6) 0.073(4) Uani 1 1 d . . . . .
O6B O 0.4079(6) 0.4276(5) 0.9567(5) 0.055(4) Uani 1 1 d . . . . .
C1B C 0.0096(5) 0.2717(6) 1.0490(5) 0.038(5) Uani 1 1 d G . . . .
C2B C -0.0218(6) 0.2044(6) 1.0235(4) 0.032(5) Uani 1 1 d G U . . .
C3B C -0.0564(6) 0.1745(4) 1.0548(5) 0.062(6) Uani 1 1 d G . . . .
H3B H -0.0778 0.1285 1.0374 0.075 Uiso 1 1 calc R U . . .
C4B C -0.0596(6) 0.2119(6) 1.1115(5) 0.054(6) Uani 1 1 d G U . . .
H4B H -0.0832 0.1915 1.1328 0.065 Uiso 1 1 calc R U . . .
C5B C -0.0282(6) 0.2793(6) 1.1369(4) 0.047(5) Uani 1 1 d G U . . .
C6B C 0.0064(5) 0.3091(4) 1.1057(5) 0.038(5) Uani 1 1 d G U . . .
H6B H 0.0278 0.3551 1.1231 0.046 Uiso 1 1 calc R U . . .
C7B C 0.0472(9) 0.3065(10) 1.0171(8) 0.039(5) Uani 1 1 d . U . . .
C8B C 0.0872(10) 0.2710(11) 0.8845(8) 0.049(5) Uani 1 1 d . U . . .
C9B C 0.1173(9) 0.3056(8) 0.8504(7) 0.036(5) Uani 1 1 d . . . . .
H9B1 H 0.0818 0.3217 0.8336 0.044 Uiso 1 1 calc R U . . .
H9B2 H 0.1483 0.3465 0.8743 0.044 Uiso 1 1 calc R U . . .
C10B C 0.1532(9) 0.2585(8) 0.8064(7) 0.040(5) Uani 1 1 d . U . . .
H10C H 0.1198 0.2256 0.7774 0.048 Uiso 1 1 calc R U . . .
H10D H 0.1770 0.2314 0.8224 0.048 Uiso 1 1 calc R U . . .
C11B C 0.2046(8) 0.2892(9) 0.7770(7) 0.039(5) Uani 1 1 d . U . . .
H11C H 0.2173 0.2517 0.7432 0.046 Uiso 1 1 calc R U . . .
H11D H 0.1842 0.3224 0.7656 0.046 Uiso 1 1 calc R U . . .
C12B C 0.2636(11) 0.3242(10) 0.8146(8) 0.044(5) Uani 1 1 d . U . . .
C13B C 0.4124(9) 0.2953(10) 0.8620(7) 0.030(5) Uani 1 1 d . U . . .
C14B C 0.4609(7) 0.3278(7) 0.9091(5) 0.058(6) Uani 1 1 d G U . . .
C15B C 0.4579(6) 0.3910(7) 0.9531(6) 0.060(6) Uani 1 1 d G . . . .
C16B C 0.5077(7) 0.4168(6) 0.9962(5) 0.056(6) Uani 1 1 d G U . . .
H16B H 0.5056 0.4600 1.0263 0.067 Uiso 1 1 calc R U . . .
C17B C 0.5605(6) 0.3793(8) 0.9953(6) 0.081(8) Uani 1 1 d G . . . .
H17B H 0.5945 0.3970 1.0247 0.098 Uiso 1 1 calc R U . . .
C18B C 0.5634(6) 0.3161(7) 0.9512(7) 0.118(11) Uani 1 1 d G . . . .
C19B C 0.5137(8) 0.2903(6) 0.9081(5) 0.063(6) Uani 1 1 d G U . . .
H19B H 0.5157 0.2470 0.8780 0.076 Uiso 1 1 calc R U . . .
Br1C Br 0.20033(12) 0.73170(11) 0.97428(12) 0.0845(9) Uani 1 1 d . . . . .
Br2C Br -0.19936(15) -0.11740(12) 0.73526(15) 0.1300(14) Uani 1 1 d . . . . .
N1C N 0.2159(7) 0.4309(8) 0.9773(6) 0.045(4) Uani 1 1 d . . . . .
N2C N 0.2599(8) 0.3828(8) 0.9629(6) 0.051(5) Uani 1 1 d . . . . .
N3C N 0.0988(8) 0.1149(7) 0.9111(6) 0.037(4) Uani 1 1 d . U . . .
N4C N 0.0784(7) 0.0446(6) 0.8774(5) 0.022(3) Uani 1 1 d . . . . .
O1C O 0.0963(6) 0.4730(5) 0.9994(4) 0.038(3) Uani 1 1 d . U . . .
O2C O 0.2915(6) 0.4982(5) 0.9522(4) 0.037(3) Uani 1 1 d . U . . .
O3C O 0.1972(6) 0.3423(5) 1.0142(4) 0.038(3) Uani 1 1 d . . . . .
O4C O 0.1888(5) 0.0652(5) 0.9231(4) 0.032(3) Uani 1 1 d . U . . .
O5C O -0.0194(7) 0.0854(6) 0.8578(4) 0.055(4) Uani 1 1 d . . . . .
O6C O 0.0746(6) -0.0934(5) 0.8350(4) 0.040(3) Uani 1 1 d . U . . .
C1C C 0.1241(6) 0.5294(5) 0.9946(4) 0.042(5) Uani 1 1 d G . . . .
C2C C 0.1887(6) 0.5391(5) 0.9803(5) 0.023(4) Uani 1 1 d G U . . .
C3C C 0.2114(5) 0.5994(6) 0.9742(5) 0.051(6) Uani 1 1 d G . . . .
H3C H 0.2556 0.6061 0.9644 0.061 Uiso 1 1 calc R U . . .
C4C C 0.1694(7) 0.6500(5) 0.9824(5) 0.049(5) Uani 1 1 d G U . . .
C5C C 0.1048(6) 0.6402(6) 0.9967(5) 0.053(6) Uani 1 1 d G . . . .
H5C H 0.0761 0.6748 1.0024 0.064 Uiso 1 1 calc R U . . .
C6C C 0.0821(5) 0.5800(7) 1.0028(4) 0.034(5) Uani 1 1 d G U . . .
H6C H 0.0379 0.5733 1.0126 0.041 Uiso 1 1 calc R U . . .
C7C C 0.2323(9) 0.4874(9) 0.9684(7) 0.031(5) Uani 1 1 d . U . . .
C8C C 0.2513(10) 0.3415(9) 0.9879(8) 0.034(5) Uani 1 1 d . U . . .
C9C C 0.2927(9) 0.2810(8) 0.9723(7) 0.046(5) Uani 1 1 d . U . . .
H9C1 H 0.3126 0.2801 1.0067 0.056 Uiso 1 1 calc R U . . .
H9C2 H 0.3297 0.2886 0.9508 0.056 Uiso 1 1 calc R U . . .
C10C C 0.2523(9) 0.2099(8) 0.9377(7) 0.043(5) Uani 1 1 d . U . . .
H10E H 0.2346 0.2100 0.9023 0.051 Uiso 1 1 calc R U . . .
H10F H 0.2827 0.1738 0.9285 0.051 Uiso 1 1 calc R U . . .
C11C C 0.1950(8) 0.1909(8) 0.9663(7) 0.037(5) Uani 1 1 d . U . . .
H11E H 0.1634 0.2257 0.9741 0.044 Uiso 1 1 calc R U . . .
H11F H 0.2122 0.1922 1.0023 0.044 Uiso 1 1 calc R U . . .
C12C C 0.1573(10) 0.1185(8) 0.9315(7) 0.033(5) Uani 1 1 d . . . . .
C13C C 0.0210(12) 0.0369(10) 0.8568(8) 0.047(5) Uani 1 1 d . U . . .
C14C C -0.0154(6) -0.0342(5) 0.8207(5) 0.032(5) Uani 1 1 d G . . . .
C15C C 0.0161(6) -0.0922(7) 0.8126(5) 0.043(5) Uani 1 1 d G U . . .
C16C C -0.0162(8) -0.1577(5) 0.7804(6) 0.063(7) Uani 1 1 d G . . . .
H16C H 0.0053 -0.1974 0.7748 0.075 Uiso 1 1 calc R U . . .
C17C C -0.0801(8) -0.1652(5) 0.7562(5) 0.057(6) Uani 1 1 d G . . . .
H17C H -0.1022 -0.2099 0.7342 0.069 Uiso 1 1 calc R U . . .
C18C C -0.1116(6) -0.1071(8) 0.7643(5) 0.068(7) Uani 1 1 d G . . . .
C19C C -0.0793(6) -0.0416(6) 0.7966(5) 0.058(6) Uani 1 1 d G U . . .
H19C H -0.1008 -0.0020 0.8021 0.069 Uiso 1 1 calc R U . . .
Br1D Br -0.02297(17) -0.34018(11) 0.28313(9) 0.1041(11) Uani 1 1 d . . . . .
Br2D Br 0.64535(13) -0.12235(14) 0.66932(11) 0.0937(9) Uani 1 1 d . . . . .
N1D N 0.0585(7) -0.2592(7) 0.5432(6) 0.044(4) Uani 1 1 d . U . . .
N2D N 0.0862(7) -0.2928(7) 0.5687(6) 0.036(4) Uani 1 1 d . U . . .
N3D N 0.3034(9) -0.2215(8) 0.7367(7) 0.052(5) Uani 1 1 d . U . . .
N4D N 0.3542(9) -0.2453(9) 0.6994(7) 0.053(5) Uani 1 1 d . . . . .
O1D O -0.0109(7) -0.1648(6) 0.5270(5) 0.065(4) Uani 1 1 d . . . . .
O2D O 0.0816(6) -0.3487(6) 0.4663(5) 0.059(4) Uani 1 1 d . . . . .
O3D O 0.0630(6) -0.1954(5) 0.6460(4) 0.051(4) Uani 1 1 d . . . . .
O4D O 0.2497(6) -0.3288(5) 0.6864(4) 0.040(3) Uani 1 1 d . . . . .
O5D O 0.4120(6) -0.1414(8) 0.7451(6) 0.055(4) Uani 1 1 d . . . . .
O6D O 0.4083(7) -0.3360(8) 0.6064(6) 0.078(5) Uani 1 1 d . . . . .
C1D C 0.0208(6) -0.2640(7) 0.4541(5) 0.044(5) Uani 1 1 d G U . . .
C2D C -0.0118(7) -0.2053(6) 0.4747(4) 0.042(5) Uani 1 1 d G . . . .
C3D C -0.0480(6) -0.1866(5) 0.4385(6) 0.070(7) Uani 1 1 d G . . . .
H3D H -0.0703 -0.1464 0.4526 0.084 Uiso 1 1 calc R U . . .
C4D C -0.0516(6) -0.2265(6) 0.3816(5) 0.059(6) Uani 1 1 d G U . . .
H4D H -0.0764 -0.2137 0.3569 0.071 Uiso 1 1 calc R U . . .
C5D C -0.0190(7) -0.2852(6) 0.3610(4) 0.048(5) Uani 1 1 d G U . . .
C6D C 0.0172(6) -0.3040(6) 0.3973(5) 0.084(8) Uani 1 1 d G . . . .
H6D H 0.0394 -0.3441 0.3832 0.101 Uiso 1 1 calc R U . . .
C7D C 0.0545(10) -0.2910(10) 0.4892(9) 0.052(6) Uani 1 1 d . U . . .
C8D C 0.0909(10) -0.2544(11) 0.6230(9) 0.059(6) Uani 1 1 d . U . . .
C9D C 0.1121(9) -0.2797(8) 0.6654(6) 0.034(5) Uani 1 1 d . U . . .
H9D1 H 0.1428 -0.3148 0.6489 0.041 Uiso 1 1 calc R U . . .
H9D2 H 0.0725 -0.3025 0.6752 0.041 Uiso 1 1 calc R U . . .
C10D C 0.1489(10) -0.2189(9) 0.7217(8) 0.059(6) Uani 1 1 d . U . . .
H10G H 0.1778 -0.1853 0.7123 0.071 Uiso 1 1 calc R U . . .
H10H H 0.1153 -0.1941 0.7462 0.071 Uiso 1 1 calc R U . . .
C11D C 0.1886(9) -0.2501(9) 0.7498(7) 0.043(5) Uani 1 1 d . U . . .
H11G H 0.1973 -0.2181 0.7894 0.051 Uiso 1 1 calc R U . . .
H11H H 0.1629 -0.2930 0.7482 0.051 Uiso 1 1 calc R U . . .
C12D C 0.2512(11) -0.2663(12) 0.7261(9) 0.055(6) Uani 1 1 d . U . . .
C13D C 0.4059(11) -0.2008(11) 0.7090(8) 0.037(5) Uani 1 1 d . . . . .
C14D C 0.4587(7) -0.2210(9) 0.6703(6) 0.047(5) Uani 1 1 d G U . . .
C15D C 0.4584(8) -0.2856(8) 0.6271(7) 0.086(8) Uani 1 1 d G . . . .
C16D C 0.5140(11) -0.3017(7) 0.5967(6) 0.075(7) Uani 1 1 d G . . . .
H16D H 0.5138 -0.3459 0.5672 0.090 Uiso 1 1 calc R U . . .
C17D C 0.5699(8) -0.2531(11) 0.6095(8) 0.086(8) Uani 1 1 d G . . . .
H17D H 0.6079 -0.2641 0.5887 0.104 Uiso 1 1 calc R U . . .
C18D C 0.5702(8) -0.1884(10) 0.6526(8) 0.070(7) Uani 1 1 d G . . . .
C19D C 0.5146(10) -0.1724(6) 0.6830(6) 0.076(7) Uani 1 1 d G . . . .
H19D H 0.5148 -0.1282 0.7125 0.091 Uiso 1 1 calc R U . . .
Br1E Br -0.18788(17) 0.07128(14) 0.74381(13) 0.1166(11) Uani 1 1 d . . . . .
Br2E Br 0.19101(16) -0.68624(12) 0.54920(14) 0.1205(12) Uani 1 1 d . . . . .
N1E N 0.0881(8) -0.0224(7) 0.6356(6) 0.043(4) Uani 1 1 d . U . . .
N2E N 0.1090(8) -0.0891(6) 0.6056(6) 0.040(4) Uani 1 1 d . U . . .
N3E N 0.2667(8) -0.3212(8) 0.5816(6) 0.058(5) Uani 1 1 d . . . . .
N4E N 0.2170(8) -0.3793(8) 0.5552(6) 0.051(4) Uani 1 1 d . U . . .
O1E O 0.0890(7) 0.1145(6) 0.6770(5) 0.058(4) Uani 1 1 d . . . . .
O2E O -0.0098(6) -0.0887(6) 0.6389(4) 0.052(4) Uani 1 1 d . . . . .
O3E O 0.2049(6) -0.0173(6) 0.6099(4) 0.049(4) Uani 1 1 d . . . . .
O4E O 0.2065(8) -0.2912(6) 0.5178(5) 0.056(4) Uani 1 1 d . . . . .
O5E O 0.2873(7) -0.4297(5) 0.5925(5) 0.050(4) Uani 1 1 d . . . . .
O6E O 0.0950(6) -0.4508(5) 0.5112(5) 0.046(3) Uani 1 1 d . U . . .
C1E C -0.0038(7) 0.0344(6) 0.6804(5) 0.045(5) Uani 1 1 d G U . . .
C2E C 0.0279(6) 0.1001(7) 0.6919(5) 0.074(8) Uani 1 1 d G . . . .
C3E C -0.0045(7) 0.1577(5) 0.7194(5) 0.067(6) Uani 1 1 d G U . . .
H3E H 0.0172 0.2026 0.7273 0.081 Uiso 1 1 calc R U . . .
C4E C -0.0685(7) 0.1496(6) 0.7355(5) 0.054(6) Uani 1 1 d G U . . .
H4E H -0.0906 0.1889 0.7543 0.065 Uiso 1 1 calc R U . . .
C5E C -0.1002(6) 0.0838(7) 0.7240(5) 0.066(6) Uani 1 1 d G . . . .
C6E C -0.0679(7) 0.0262(5) 0.6964(5) 0.050(5) Uani 1 1 d G U . . .
H6E H -0.0895 -0.0187 0.6885 0.060 Uiso 1 1 calc R U . . .
C7E C 0.0282(11) -0.0295(10) 0.6503(7) 0.045(5) Uani 1 1 d . U . . .
C8E C 0.1685(12) -0.0799(10) 0.5951(8) 0.049(6) Uani 1 1 d . U . . .
C9E C 0.2109(9) -0.1371(8) 0.5649(7) 0.040(5) Uani 1 1 d . U . . .
H9E1 H 0.1814 -0.1802 0.5429 0.048 Uiso 1 1 calc R U . . .
H9E2 H 0.2376 -0.1241 0.5389 0.048 Uiso 1 1 calc R U . . .
C10E C 0.2568(9) -0.1501(8) 0.6045(7) 0.042(5) Uani 1 1 d . . . . .
H10I H 0.2882 -0.1078 0.6246 0.051 Uiso 1 1 calc R U . . .
H10J H 0.2302 -0.1593 0.6323 0.051 Uiso 1 1 calc R U . . .
C11E C 0.2947(10) -0.2076(9) 0.5778(8) 0.060(6) Uani 1 1 d . U . . .
H11J H 0.3292 -0.2082 0.6049 0.072 Uiso 1 1 calc R U . . .
H11I H 0.3175 -0.2016 0.5469 0.072 Uiso 1 1 calc R U . . .
C12E C 0.2500(13) -0.2753(9) 0.5554(10) 0.057(7) Uani 1 1 d . . . . .
C13E C 0.2314(11) -0.4335(9) 0.5659(8) 0.047(5) Uani 1 1 d . U . . .
C14E C 0.1864(6) -0.4957(5) 0.5445(5) 0.033(5) Uani 1 1 d G U . . .
C15E C 0.1224(6) -0.4992(5) 0.5222(5) 0.041(5) Uani 1 1 d G U . . .
C16E C 0.0781(5) -0.5589(6) 0.5083(5) 0.038(5) Uani 1 1 d G U . . .
H16E H 0.0343 -0.5613 0.4930 0.046 Uiso 1 1 calc R U . . .
C17E C 0.0978(6) -0.6150(5) 0.5166(5) 0.074(7) Uani 1 1 d G U . . .
H17E H 0.0675 -0.6557 0.5070 0.089 Uiso 1 1 calc R U . . .
C18E C 0.1618(7) -0.6114(5) 0.5388(6) 0.060(6) Uani 1 1 d G . . . .
C19E C 0.2061(5) -0.5518(6) 0.5528(5) 0.062(6) Uani 1 1 d G U . . .
H19E H 0.2499 -0.5493 0.5680 0.074 Uiso 1 1 calc R U . . .
C1U C -0.1504(15) 0.3228(11) 0.8433(10) 0.185(15) Uani 1 1 d D U . . .
H1U1 H -0.1185 0.3623 0.8669 0.278 Uiso 1 1 d R U . . .
H1U2 H -0.1956 0.3361 0.8475 0.278 Uiso 1 1 d R U . . .
H1U3 H -0.1401 0.3085 0.8044 0.278 Uiso 1 1 d R U . . .
C2U C -0.2010(11) 0.2256(15) 0.8650(13) 0.210(18) Uani 1 1 d D U . . .
H2U1 H -0.2230 0.2001 0.8276 0.315 Uiso 1 1 d R U . . .
H2U2 H -0.2323 0.2532 0.8897 0.315 Uiso 1 1 d R U . . .
H2U3 H -0.1863 0.1928 0.8793 0.315 Uiso 1 1 d R U . . .
C3U C -0.0834(12) 0.2567(9) 0.8732(7) 0.22(2) Uani 1 1 d D U . . .
H3U H -0.0445 0.2850 0.8722 0.264 Uiso 1 1 d R U . . .
N1U N -0.1460(11) 0.2685(8) 0.8603(6) 0.167(11) Uani 1 1 d D U . . .
O1U O -0.0808(9) 0.2087(7) 0.8881(5) 0.109(6) Uani 1 1 d D . . . .
C1V C -0.1487(13) -0.3300(12) 0.6219(11) 0.173(14) Uani 1 1 d D U . . .
H1V1 H -0.1748 -0.3746 0.5999 0.259 Uiso 1 1 d R U . . .
H1V2 H -0.1525 -0.3187 0.6616 0.259 Uiso 1 1 d R U . . .
H1V3 H -0.1018 -0.3326 0.6137 0.259 Uiso 1 1 d R U . . .
C2V C -0.2426(8) -0.2765(15) 0.6043(11) 0.212(17) Uani 1 1 d D U . . .
H2V1 H -0.2624 -0.2862 0.6343 0.317 Uiso 1 1 d R U . . .
H2V2 H -0.2617 -0.3117 0.5683 0.317 Uiso 1 1 d R U . . .
H2V3 H -0.2521 -0.2308 0.6074 0.317 Uiso 1 1 d R U . . .
C3V C -0.1303(8) -0.2299(9) 0.5994(6) 0.118(10) Uani 1 1 d D U . . .
H3V H -0.1486 -0.1959 0.5904 0.142 Uiso 1 1 d R U . . .
N1V N -0.1729(8) -0.2778(9) 0.6084(5) 0.135(9) Uani 1 1 d D U . . .
O1V O -0.0696(7) -0.2297(7) 0.6027(5) 0.086(5) Uani 1 1 d D U . . .
C1W C 0.0619(12) -0.0159(17) 0.4497(11) 0.216(18) Uani 1 1 d D U . . .
H1W1 H 0.0639 -0.0622 0.4209 0.324 Uiso 1 1 d R U . . .
H1W2 H 0.0354 0.0099 0.4348 0.324 Uiso 1 1 d R U . . .
H1W3 H 0.0413 -0.0196 0.4817 0.324 Uiso 1 1 d R U . . .
C2W C 0.1689(15) 0.0398(16) 0.4325(11) 0.31(3) Uani 1 1 d D U . . .
H2W1 H 0.2138 0.0310 0.4406 0.464 Uiso 1 1 d R U . . .
H2W2 H 0.1698 0.0880 0.4373 0.464 Uiso 1 1 d R U . . .
H2W3 H 0.1532 0.0091 0.3942 0.464 Uiso 1 1 d R U . . .
C3W C 0.1456(10) 0.0470(10) 0.5233(8) 0.29(3) Uani 1 1 d D U . . .
H3W H 0.1892 0.0707 0.5360 0.350 Uiso 1 1 d R U . . .
N1W N 0.1249(9) 0.0231(8) 0.4677(7) 0.140(9) Uani 1 1 d D U . . .
O1W O 0.1072(7) 0.0326(6) 0.5546(5) 0.076(4) Uani 1 1 d D U . . .
C1S C 0.3934(9) 0.0389(11) 0.7250(8) 0.119(6) Uani 1 1 d G U . . .
H1S H 0.3568 0.0288 0.7435 0.142 Uiso 1 1 calc R U . . .
C2S C 0.4294(14) -0.0135(9) 0.6929(11) 0.159(13) Uani 1 1 d G U . . .
H2S H 0.4174 -0.0595 0.6893 0.190 Uiso 1 1 calc R U . . .
C3S C 0.4829(14) 0.0013(16) 0.6659(12) 0.46(3) Uani 1 1 d G U . . .
H3S H 0.5075 -0.0346 0.6439 0.549 Uiso 1 1 calc R U . . .
C4S C 0.5005(14) 0.0685(19) 0.6711(14) 0.46(3) Uani 1 1 d G U . . .
H4S H 0.5371 0.0786 0.6526 0.549 Uiso 1 1 calc R U . . .
C5S C 0.4645(14) 0.1209(13) 0.7032(13) 0.52(6) Uani 1 1 d G U . . .
H5S H 0.4765 0.1669 0.7068 0.626 Uiso 1 1 calc R U . . .
N1S N 0.4110(10) 0.1061(9) 0.7302(8) 0.119(6) Uani 1 1 d G U . . .
O1F O 0.3929(7) 0.4732(6) 0.8691(5) 0.067(4) Uani 1 1 d . . . . .
H1F1 H 0.4383 0.4900 0.8815 0.080 Uiso 1 1 d R U . . .
H1F2 H 0.3730 0.4808 0.8393 0.080 Uiso 1 1 d R U . . .
O2F O 0.1726(6) 0.4792(6) 1.0982(5) 0.061(4) Uani 1 1 d . . . . .
H2F1 H 0.1599 0.5245 1.1129 0.074 Uiso 1 1 d R U . . .
H2F2 H 0.1989 0.4644 1.1208 0.074 Uiso 1 1 d R U . . .
O3F O 0.3739(7) -0.3875(6) 0.6897(6) 0.088(5) Uani 1 1 d . . . . .
H3F1 H 0.4186 -0.3974 0.6843 0.106 Uiso 1 1 d R U . . .
H3F2 H 0.3496 -0.3993 0.7156 0.106 Uiso 1 1 d R U . . .
C1T C 0.3819(6) 0.0515(7) 0.8451(6) 0.073(7) Uani 1 1 d G U . . .
H1T H 0.3381 0.0529 0.8321 0.088 Uiso 1 1 calc R U . . .
C2T C 0.4254(8) 0.1120(5) 0.8700(6) 0.083(7) Uani 1 1 d G U . . .
H2T H 0.4113 0.1549 0.8740 0.099 Uiso 1 1 calc R U . . .
C3T C 0.4895(8) 0.1099(7) 0.8889(6) 0.128(10) Uani 1 1 d G U . . .
H3T H 0.5193 0.1513 0.9059 0.153 Uiso 1 1 calc R U . . .
C4T C 0.5102(6) 0.0471(9) 0.8830(7) 0.134(11) Uani 1 1 d G U . . .
H4T H 0.5541 0.0456 0.8960 0.161 Uiso 1 1 calc R U . . .
C5T C 0.4668(7) -0.0135(7) 0.8581(6) 0.096(8) Uani 1 1 d G U . . .
H5T H 0.4809 -0.0564 0.8540 0.115 Uiso 1 1 calc R U . . .
N1T N 0.4026(7) -0.0113(5) 0.8391(5) 0.060(5) Uani 1 1 d G U . . .
O4F O 0.1821(8) -0.4301(7) 0.4298(5) 0.103(6) Uani 1 1 d . . . . .
H4F1 H 0.1689 -0.4784 0.4112 0.124 Uiso 1 1 d R U . . .
H4F2 H 0.2112 -0.4072 0.4133 0.124 Uiso 1 1 d R U . . .
O1X O 0.0822(6) -0.0102(6) 0.9618(5) 0.075(4) Uani 1 1 d D U . . .
N1X N 0.1028(6) 0.0617(7) 1.0521(6) 0.097(7) Uani 1 1 d D . . . .
C1X C 0.1354(11) 0.0111(10) 1.0609(8) 0.112(10) Uani 1 1 d D . . . .
H1X1 H 0.1026 -0.0221 1.0666 0.168 Uiso 1 1 d R U . . .
H1X2 H 0.1670 0.0331 1.0937 0.168 Uiso 1 1 d R U . . .
H1X3 H 0.1595 -0.0130 1.0282 0.168 Uiso 1 1 d R U . . .
C2X C 0.0967(11) 0.1265(9) 1.0954(7) 0.134(12) Uani 1 1 d D . . . .
H2X1 H 0.0495 0.1334 1.0976 0.201 Uiso 1 1 d R U . . .
H2X2 H 0.1214 0.1632 1.0875 0.201 Uiso 1 1 d R U . . .
H2X3 H 0.1145 0.1278 1.1308 0.201 Uiso 1 1 d R U . . .
C3X C 0.0760(7) 0.0477(8) 0.9995(6) 0.095(8) Uani 1 1 d D U . . .
H3X H 0.0536 0.0804 0.9920 0.113 Uiso 1 1 d 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
Mn1 O3A 1.852(12) . ?
Mn1 O1A 1.912(12) . ?
Mn1 N1A 1.929(17) . ?
Mn1 O5B 1.937(15) . ?
Mn1 N1S 2.199(16) . ?
Mn1 N3B 2.216(16) . ?
Mn2 O6B 1.857(13) . ?
Mn2 O2C 1.956(10) . ?
Mn2 O4B 1.964(13) . ?
Mn2 N4B 1.964(15) . ?
Mn2 O1F 2.190(12) . ?
Mn2 N2C 2.341(17) . ?
Mn3 O1C 1.858(10) . ?
Mn3 O3C 1.901(11) . ?
Mn3 N1C 1.905(15) . ?
Mn3 O2B 1.933(10) . ?
Mn3 O2F 2.225(11) . ?
Mn3 N2B 2.271(15) . ?
Mn4 O1B 1.833(11) . ?
Mn4 O3B 1.919(10) . ?
Mn4 N1B 1.973(13) . ?
Mn4 O5C 1.993(11) . ?
Mn4 O1U 2.264(16) . ?
Mn4 N3C 2.267(16) . ?
Mn5 O6C 1.854(11) . ?
Mn5 N4C 1.897(13) . ?
Mn5 O4C 1.906(10) . ?
Mn5 O5A 1.911(11) . ?
Mn5 O1X 2.303(12) . ?
Mn5 N3A 2.327(13) . ?
Mn6 O6A 1.843(13) . ?
Mn6 O4A 1.867(12) . ?
Mn6 N4A 1.947(13) . ?
Mn6 O5D 2.027(12) . ?
Mn6 N3D 2.242(16) . ?
Mn6 N1T 2.248(11) . ?
Mn7 O6D 1.921(14) . ?
Mn7 O5E 1.945(12) . ?
Mn7 N4D 1.949(17) . ?
Mn7 O4D 1.957(11) . ?
Mn7 O3F 2.112(13) . ?
Mn7 N3E 2.217(17) . ?
Mn8 O6E 1.899(11) . ?
Mn8 N4E 1.909(15) . ?
Mn8 O2D 1.932(12) . ?
Mn8 O4E 1.940(13) . ?
Mn8 O4F 2.171(13) . ?
Mn8 N2D 2.254(14) . ?
Mn9 O1D 1.844(12) . ?
Mn9 O3D 1.917(11) . ?
Mn9 O2E 1.942(11) . ?
Mn9 N1D 1.971(14) . ?
Mn9 O1V 2.237(15) . ?
Mn9 N2E 2.267(15) . ?
Mn10 O1E 1.820(12) . ?
Mn10 N1E 1.895(14) . ?
Mn10 O3E 1.946(11) . ?
Mn10 O2A 1.982(13) . ?
Mn10 O1W 2.218(13) . ?
Mn10 N2A 2.346(16) . ?
Br1A C4A 1.825(12) . ?
Br2A C18A 1.868(11) . ?
N1A C7A 1.28(2) . ?
N1A N2A 1.420(19) . ?
N2A C8A 1.38(2) . ?
N3A C12A 1.32(2) . ?
N3A N4A 1.373(16) . ?
N4A C13A 1.33(2) . ?
O1A C1A 1.316(16) . ?
O2A C7A 1.22(2) . ?
O3A C8A 1.26(2) . ?
O4A C12A 1.269(19) . ?
O5A C13A 1.277(19) . ?
O6A C15A 1.382(16) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.55(2) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C8A C9A 1.55(2) . ?
C9A C10A 1.50(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.51(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.54(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C13A C14A 1.497(19) . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
Br1B C5B 1.896(9) . ?
Br2B C18B 1.842(10) . ?
N1B C7B 1.279(19) . ?
N1B N2B 1.402(18) . ?
N2B C8B 1.37(2) . ?
N3B C12B 1.26(2) . ?
N3B N4B 1.46(2) . ?
N4B C13B 1.34(2) . ?
O1B C2B 1.336(12) . ?
O2B C7B 1.30(2) . ?
O3B C8B 1.25(2) . ?
O4B C12B 1.36(2) . ?
O5B C13B 1.287(19) . ?
O6B C15B 1.320(14) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.50(2) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8B C9B 1.48(2) . ?
C9B C10B 1.46(2) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.55(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.46(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C13B C14B 1.45(2) . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
Br1C C4C 1.885(9) . ?
Br2C C18C 1.872(12) . ?
N1C C7C 1.33(2) . ?
N1C N2C 1.370(18) . ?
N2C C8C 1.29(2) . ?
N3C C12C 1.27(2) . ?
N3C N4C 1.411(17) . ?
N4C C13C 1.24(2) . ?
O1C C1C 1.329(12) . ?
O2C C7C 1.313(18) . ?
O3C C8C 1.31(2) . ?
O4C C12C 1.301(18) . ?
O5C C13C 1.37(2) . ?
O6C C15C 1.315(14) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C C7C 1.422(18) . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C8C C9C 1.53(2) . ?
C9C C10C 1.55(2) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.51(2) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.55(2) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C13C C14C 1.52(2) . ?
C14C C15C 1.3900 . ?
C14C C19C 1.3900 . ?
C15C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.3900 . ?
C19C H19C 0.9500 . ?
Br1D C5D 1.906(10) . ?
Br2D C18D 1.877(13) . ?
N1D C7D 1.30(2) . ?
N1D N2D 1.312(17) . ?
N2D C8D 1.33(2) . ?
N3D C12D 1.29(2) . ?
N3D N4D 1.428(19) . ?
N4D C13D 1.29(2) . ?
O1D C2D 1.298(14) . ?
O2D C7D 1.31(2) . ?
O3D C8D 1.35(2) . ?
O4D C12D 1.32(2) . ?
O5D C13D 1.232(19) . ?
O6D C15D 1.327(17) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.46(2) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9500 . ?
C8D C9D 1.49(2) . ?
C9D C10D 1.62(2) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D C11D 1.45(2) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.44(2) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C13D C14D 1.47(2) . ?
C14D C15D 1.3900 . ?
C14D C19D 1.3900 . ?
C15D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.3900 . ?
C17D H17D 0.9500 . ?
C18D C19D 1.3900 . ?
C19D H19D 0.9500 . ?
Br1E C5E 1.887(11) . ?
Br2E C18E 1.867(9) . ?
N1E C7E 1.30(2) . ?
N1E N2E 1.435(17) . ?
N2E C8E 1.26(2) . ?
N3E N4E 1.432(19) . ?
N3E C12E 1.46(3) . ?
N4E C13E 1.35(2) . ?
O1E C2E 1.352(16) . ?
O2E C7E 1.33(2) . ?
O3E C8E 1.36(2) . ?
O4E C12E 1.22(2) . ?
O5E C13E 1.29(2) . ?
O6E C15E 1.340(13) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.50(2) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E H6E 0.9500 . ?
C8E C9E 1.52(2) . ?
C9E C10E 1.50(2) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E C11E 1.45(2) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E C12E 1.51(3) . ?
C11E H11J 0.9900 . ?
C11E H11I 0.9900 . ?
C13E C14E 1.43(2) . ?
C14E C15E 1.3900 . ?
C14E C19E 1.3900 . ?
C15E C16E 1.3900 . ?
C16E C17E 1.3900 . ?
C16E H16E 0.9500 . ?
C17E C18E 1.3900 . ?
C17E H17E 0.9500 . ?
C18E C19E 1.3900 . ?
C19E H19E 0.9500 . ?
C1U N1U 1.406(10) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
C2U N1U 1.409(10) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
C3U O1U 1.238(10) . ?
C3U N1U 1.374(10) . ?
C3U H3U 0.9500 . ?
C1V N1V 1.420(10) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
C2V N1V 1.416(10) . ?
C2V H2V1 0.9799 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
C3V O1V 1.228(10) . ?
C3V N1V 1.367(10) . ?
C3V H3V 0.9500 . ?
C1W N1W 1.406(10) . ?
C1W H1W1 0.9800 . ?
C1W H1W2 0.9800 . ?
C1W H1W3 0.9800 . ?
C2W N1W 1.421(10) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
C3W O1W 1.252(10) . ?
C3W N1W 1.383(10) . ?
C3W H3W 0.9500 . ?
C1S C2S 1.3900 . ?
C1S N1S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S N1S 1.3900 . ?
C5S H5S 0.9500 . ?
O1F H1F1 0.9500 . ?
O1F H1F2 0.9500 . ?
O2F H2F1 0.9499 . ?
O2F H2F2 0.9500 . ?
O3F H3F1 0.9500 . ?
O3F H3F2 0.9500 . ?
C1T C2T 1.3900 . ?
C1T N1T 1.3900 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T N1T 1.3900 . ?
C5T H5T 0.9500 . ?
O4F H4F1 0.9500 . ?
O4F H4F2 0.9501 . ?
O1X C3X 1.256(9) . ?
N1X C3X 1.376(10) . ?
N1X C1X 1.409(9) . ?
N1X C2X 1.413(9) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9801 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C3X H3X 0.9500 . ?

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
O3A Mn1 O1A 171.1(6) . . ?
O3A Mn1 N1A 83.0(7) . . ?
O1A Mn1 N1A 88.1(7) . . ?
O3A Mn1 O5B 94.2(6) . . ?
O1A Mn1 O5B 94.7(6) . . ?
N1A Mn1 O5B 176.6(7) . . ?
O3A Mn1 N1S 93.3(7) . . ?
O1A Mn1 N1S 87.8(7) . . ?
N1A Mn1 N1S 95.5(7) . . ?
O5B Mn1 N1S 86.6(6) . . ?
O3A Mn1 N3B 88.4(5) . . ?
O1A Mn1 N3B 93.4(5) . . ?
N1A Mn1 N3B 102.9(7) . . ?
O5B Mn1 N3B 75.0(6) . . ?
N1S Mn1 N3B 161.6(7) . . ?
O3A Mn1 C8A 26.4(5) . . ?
O1A Mn1 C8A 144.7(7) . . ?
N1A Mn1 C8A 56.6(7) . . ?
O5B Mn1 C8A 120.5(6) . . ?
N1S Mn1 C8A 96.5(7) . . ?
N3B Mn1 C8A 93.1(5) . . ?
O6B Mn2 O2C 100.9(5) . . ?
O6B Mn2 O4B 170.6(5) . . ?
O2C Mn2 O4B 88.0(5) . . ?
O6B Mn2 N4B 89.2(7) . . ?
O2C Mn2 N4B 169.2(7) . . ?
O4B Mn2 N4B 81.7(7) . . ?
O6B Mn2 O1F 89.5(5) . . ?
O2C Mn2 O1F 91.3(5) . . ?
O4B Mn2 O1F 93.2(5) . . ?
N4B Mn2 O1F 92.5(5) . . ?
O6B Mn2 N2C 93.7(5) . . ?
O2C Mn2 N2C 74.0(5) . . ?
O4B Mn2 N2C 85.9(5) . . ?
N4B Mn2 N2C 102.0(6) . . ?
O1F Mn2 N2C 165.2(5) . . ?
O1C Mn3 O3C 169.9(5) . . ?
O1C Mn3 N1C 90.1(6) . . ?
O3C Mn3 N1C 80.1(6) . . ?
O1C Mn3 O2B 100.4(5) . . ?
O3C Mn3 O2B 89.5(5) . . ?
N1C Mn3 O2B 169.5(5) . . ?
O1C Mn3 O2F 91.6(5) . . ?
O3C Mn3 O2F 91.7(5) . . ?
N1C Mn3 O2F 97.4(6) . . ?
O2B Mn3 O2F 83.3(4) . . ?
O1C Mn3 N2B 97.5(5) . . ?
O3C Mn3 N2B 82.7(5) . . ?
N1C Mn3 N2B 102.4(6) . . ?
O2B Mn3 N2B 75.5(5) . . ?
O2F Mn3 N2B 158.1(5) . . ?
O1B Mn4 O3B 171.5(5) . . ?
O1B Mn4 N1B 91.0(5) . . ?
O3B Mn4 N1B 80.7(5) . . ?
O1B Mn4 O5C 91.6(5) . . ?
O3B Mn4 O5C 96.7(5) . . ?
N1B Mn4 O5C 177.4(6) . . ?
O1B Mn4 O1U 91.4(5) . . ?
O3B Mn4 O1U 87.7(5) . . ?
N1B Mn4 O1U 96.0(5) . . ?
O5C Mn4 O1U 83.6(5) . . ?
O1B Mn4 N3C 92.8(5) . . ?
O3B Mn4 N3C 91.0(5) . . ?
N1B Mn4 N3C 104.3(6) . . ?
O5C Mn4 N3C 75.8(6) . . ?
O1U Mn4 N3C 159.1(5) . . ?
O6C Mn5 N4C 91.4(5) . . ?
O6C Mn5 O4C 168.8(5) . . ?
N4C Mn5 O4C 79.1(5) . . ?
O6C Mn5 O5A 97.3(5) . . ?
N4C Mn5 O5A 166.0(5) . . ?
O4C Mn5 O5A 93.2(5) . . ?
O6C Mn5 O1X 95.0(5) . . ?
N4C Mn5 O1X 86.6(5) . . ?
O4C Mn5 O1X 90.5(4) . . ?
O5A Mn5 O1X 81.7(5) . . ?
O6C Mn5 N3A 87.4(5) . . ?
N4C Mn5 N3A 118.6(5) . . ?
O4C Mn5 N3A 91.8(5) . . ?
O5A Mn5 N3A 73.0(5) . . ?
O1X Mn5 N3A 154.7(5) . . ?
O6A Mn6 O4A 171.8(6) . . ?
O6A Mn6 N4A 93.8(6) . . ?
O4A Mn6 N4A 78.2(6) . . ?
O6A Mn6 O5D 92.2(6) . . ?
O4A Mn6 O5D 95.9(5) . . ?
N4A Mn6 O5D 174.0(5) . . ?
O6A Mn6 N3D 91.2(6) . . ?
O4A Mn6 N3D 92.0(5) . . ?
N4A Mn6 N3D 104.6(6) . . ?
O5D Mn6 N3D 74.5(6) . . ?
O6A Mn6 N1T 88.3(5) . . ?
O4A Mn6 N1T 91.3(5) . . ?
N4A Mn6 N1T 95.2(5) . . ?
O5D Mn6 N1T 85.7(5) . . ?
N3D Mn6 N1T 160.2(6) . . ?
O6D Mn7 O5E 97.9(6) . . ?
O6D Mn7 N4D 91.7(7) . . ?
O5E Mn7 N4D 169.7(7) . . ?
O6D Mn7 O4D 172.4(6) . . ?
O5E Mn7 O4D 89.0(5) . . ?
N4D Mn7 O4D 81.2(6) . . ?
O6D Mn7 O3F 91.4(6) . . ?
O5E Mn7 O3F 88.5(5) . . ?
N4D Mn7 O3F 95.2(6) . . ?
O4D Mn7 O3F 92.0(5) . . ?
O6D Mn7 N3E 92.5(6) . . ?
O5E Mn7 N3E 74.0(5) . . ?
N4D Mn7 N3E 101.9(6) . . ?
O4D Mn7 N3E 86.2(5) . . ?
O3F Mn7 N3E 162.4(6) . . ?
O6E Mn8 N4E 91.4(6) . . ?
O6E Mn8 O2D 98.1(5) . . ?
N4E Mn8 O2D 170.4(6) . . ?
O6E Mn8 O4E 170.9(6) . . ?
N4E Mn8 O4E 79.6(7) . . ?
O2D Mn8 O4E 90.8(6) . . ?
O6E Mn8 O4F 92.7(5) . . ?
N4E Mn8 O4F 97.5(6) . . ?
O2D Mn8 O4F 83.9(6) . . ?
O4E Mn8 O4F 90.3(5) . . ?
O6E Mn8 N2D 96.8(5) . . ?
N4E Mn8 N2D 105.5(6) . . ?
O2D Mn8 N2D 71.8(5) . . ?
O4E Mn8 N2D 84.0(5) . . ?
O4F Mn8 N2D 154.9(6) . . ?
O1D Mn9 O3D 170.5(5) . . ?
O1D Mn9 O2E 92.4(5) . . ?
O3D Mn9 O2E 97.1(5) . . ?
O1D Mn9 N1D 90.9(6) . . ?
O3D Mn9 N1D 79.6(5) . . ?
O2E Mn9 N1D 176.6(6) . . ?
O1D Mn9 O1V 96.3(6) . . ?
O3D Mn9 O1V 84.2(5) . . ?
O2E Mn9 O1V 86.9(5) . . ?
N1D Mn9 O1V 92.9(6) . . ?
O1D Mn9 N2E 93.4(6) . . ?
O3D Mn9 N2E 89.1(5) . . ?
O2E Mn9 N2E 75.2(5) . . ?
N1D Mn9 N2E 104.5(6) . . ?
O1V Mn9 N2E 160.0(5) . . ?
O1E Mn10 N1E 91.8(6) . . ?
O1E Mn10 O3E 169.2(5) . . ?
N1E Mn10 O3E 80.4(6) . . ?
O1E Mn10 O2A 96.8(6) . . ?
N1E Mn10 O2A 166.5(6) . . ?
O3E Mn10 O2A 92.3(5) . . ?
O1E Mn10 O1W 97.4(5) . . ?
N1E Mn10 O1W 86.7(6) . . ?
O3E Mn10 O1W 89.7(5) . . ?
O2A Mn10 O1W 81.9(5) . . ?
O1E Mn10 N2A 89.3(5) . . ?
N1E Mn10 N2A 118.6(6) . . ?
O3E Mn10 N2A 87.9(5) . . ?
O2A Mn10 N2A 72.1(6) . . ?
O1W Mn10 N2A 153.8(6) . . ?
C7A N1A N2A 109.4(17) . . ?
C7A N1A Mn1 136.4(17) . . ?
N2A N1A Mn1 113.7(11) . . ?
C8A N2A N1A 106.0(15) . . ?
C8A N2A Mn10 145.9(14) . . ?
N1A N2A Mn10 108.0(10) . . ?
C12A N3A N4A 103.3(13) . . ?
C12A N3A Mn5 147.2(12) . . ?
N4A N3A Mn5 108.6(9) . . ?
C13A N4A N3A 111.3(13) . . ?
C13A N4A Mn6 130.1(12) . . ?
N3A N4A Mn6 118.5(9) . . ?
C1A O1A Mn1 131.6(13) . . ?
C7A O2A Mn10 118.2(13) . . ?
C8A O3A Mn1 112.7(11) . . ?
C12A O4A Mn6 113.4(12) . . ?
C13A O5A Mn5 119.9(11) . . ?
C15A O6A Mn6 126.8(11) . . ?
O1A C1A C2A 123.7(15) . . ?
O1A C1A C6A 116.3(15) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A C7A 123.3(16) . . ?
C3A C2A C7A 116.6(16) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A Br1A 118.9(12) . . ?
C5A C4A Br1A 120.7(12) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
O2A C7A N1A 130(2) . . ?
O2A C7A C2A 114(2) . . ?
N1A C7A C2A 116(2) . . ?
O3A C8A N2A 124.5(17) . . ?
O3A C8A C9A 118.4(17) . . ?
N2A C8A C9A 116.9(18) . . ?
N2A C8A Mn1 83.7(11) . . ?
C9A C8A Mn1 158.4(14) . . ?
C10A C9A C8A 114.6(15) . . ?
C10A C9A H9A1 108.6 . . ?
C8A C9A H9A1 108.6 . . ?
C10A C9A H9A2 108.6 . . ?
C8A C9A H9A2 108.6 . . ?
H9A1 C9A H9A2 107.6 . . ?
C9A C10A C11A 115.4(15) . . ?
C9A C10A H10A 108.4 . . ?
C11A C10A H10A 108.4 . . ?
C9A C10A H10B 108.4 . . ?
C11A C10A H10B 108.4 . . ?
H10A C10A H10B 107.5 . . ?
C10A C11A C12A 117.4(14) . . ?
C10A C11A H11A 107.9 . . ?
C12A C11A H11A 107.9 . . ?
C10A C11A H11B 107.9 . . ?
C12A C11A H11B 107.9 . . ?
H11A C11A H11B 107.2 . . ?
O4A C12A N3A 126.2(17) . . ?
O4A C12A C11A 117.6(17) . . ?
N3A C12A C11A 116.1(17) . . ?
O5A C13A N4A 123.1(15) . . ?
O5A C13A C14A 117.6(16) . . ?
N4A C13A C14A 118.8(17) . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C13A 124.7(13) . . ?
C19A C14A C13A 114.7(13) . . ?
O6A C15A C14A 124.9(12) . . ?
O6A C15A C16A 115.1(12) . . ?
C14A C15A C16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A Br2A 119.3(9) . . ?
C17A C18A Br2A 120.7(9) . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C7B N1B N2B 114.7(14) . . ?
C7B N1B Mn4 131.0(13) . . ?
N2B N1B Mn4 114.3(10) . . ?
C8B N2B N1B 107.3(14) . . ?
C8B N2B Mn3 144.6(13) . . ?
N1B N2B Mn3 105.6(10) . . ?
C12B N3B N4B 109.4(17) . . ?
C12B N3B Mn1 142.6(17) . . ?
N4B N3B Mn1 108.0(10) . . ?
C13B N4B N3B 116.0(15) . . ?
C13B N4B Mn2 130.6(16) . . ?
N3B N4B Mn2 113.2(12) . . ?
C2B O1B Mn4 129.9(9) . . ?
C7B O2B Mn3 116.8(10) . . ?
C8B O3B Mn4 112.8(11) . . ?
C12B O4B Mn2 108.8(12) . . ?
C13B O5B Mn1 125.4(12) . . ?
C15B O6B Mn2 133.0(10) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 122.1(11) . . ?
C6B C1B C7B 117.9(11) . . ?
O1B C2B C3B 114.3(10) . . ?
O1B C2B C1B 125.7(10) . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B Br1B 123.0(7) . . ?
C6B C5B Br1B 116.9(7) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
N1B C7B O2B 123.4(17) . . ?
N1B C7B C1B 120.2(17) . . ?
O2B C7B C1B 116.3(15) . . ?
O3B C8B N2B 124.9(17) . . ?
O3B C8B C9B 119.9(17) . . ?
N2B C8B C9B 114.7(17) . . ?
C10B C9B C8B 110.9(14) . . ?
C10B C9B H9B1 109.5 . . ?
C8B C9B H9B1 109.5 . . ?
C10B C9B H9B2 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 108.0 . . ?
C9B C10B C11B 118.8(13) . . ?
C9B C10B H10C 107.6 . . ?
C11B C10B H10C 107.6 . . ?
C9B C10B H10D 107.6 . . ?
C11B C10B H10D 107.6 . . ?
H10C C10B H10D 107.0 . . ?
C12B C11B C10B 110.0(15) . . ?
C12B C11B H11C 109.7 . . ?
C10B C11B H11C 109.7 . . ?
C12B C11B H11D 109.7 . . ?
C10B C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
N3B C12B O4B 126.6(19) . . ?
N3B C12B C11B 116.7(19) . . ?
O4B C12B C11B 116.2(18) . . ?
O5B C13B N4B 115.4(17) . . ?
O5B C13B C14B 125.1(16) . . ?
N4B C13B C14B 119.5(17) . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C13B 125.4(13) . . ?
C19B C14B C13B 114.6(13) . . ?
O6B C15B C14B 122.2(12) . . ?
O6B C15B C16B 117.7(12) . . ?
C14B C15B C16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B Br2B 121.0(10) . . ?
C17B C18B Br2B 119.0(10) . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C7C N1C N2C 117.0(15) . . ?
C7C N1C Mn3 129.7(12) . . ?
N2C N1C Mn3 113.2(11) . . ?
C8C N2C N1C 112.4(15) . . ?
C8C N2C Mn2 142.4(14) . . ?
N1C N2C Mn2 104.5(11) . . ?
C12C N3C N4C 106.7(14) . . ?
C12C N3C Mn4 142.5(12) . . ?
N4C N3C Mn4 110.6(11) . . ?
C13C N4C N3C 110.5(15) . . ?
C13C N4C Mn5 131.7(13) . . ?
N3C N4C Mn5 116.6(11) . . ?
C1C O1C Mn3 126.5(9) . . ?
C7C O2C Mn2 116.8(10) . . ?
C8C O3C Mn3 113.7(10) . . ?
C12C O4C Mn5 112.1(11) . . ?
C13C O5C Mn4 112.1(12) . . ?
C15C O6C Mn5 128.5(9) . . ?
O1C C1C C2C 125.2(10) . . ?
O1C C1C C6C 114.8(10) . . ?
C2C C1C C6C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C C7C 122.1(12) . . ?
C3C C2C C7C 117.8(12) . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C Br1C 119.9(8) . . ?
C5C C4C Br1C 120.1(8) . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
O2C C7C N1C 119.6(14) . . ?
O2C C7C C2C 119.2(16) . . ?
N1C C7C C2C 121.0(16) . . ?
N2C C8C O3C 118.2(15) . . ?
N2C C8C C9C 118.4(19) . . ?
O3C C8C C9C 121.1(17) . . ?
C8C C9C C10C 113.7(14) . . ?
C8C C9C H9C1 108.8 . . ?
C10C C9C H9C1 108.8 . . ?
C8C C9C H9C2 108.8 . . ?
C10C C9C H9C2 108.8 . . ?
H9C1 C9C H9C2 107.7 . . ?
C11C C10C C9C 114.4(15) . . ?
C11C C10C H10E 108.7 . . ?
C9C C10C H10E 108.7 . . ?
C11C C10C H10F 108.7 . . ?
C9C C10C H10F 108.7 . . ?
H10E C10C H10F 107.6 . . ?
C10C C11C C12C 113.0(14) . . ?
C10C C11C H11E 109.0 . . ?
C12C C11C H11E 109.0 . . ?
C10C C11C H11F 109.0 . . ?
C12C C11C H11F 109.0 . . ?
H11E C11C H11F 107.8 . . ?
N3C C12C O4C 124.2(16) . . ?
N3C C12C C11C 118.1(15) . . ?
O4C C12C C11C 117.7(16) . . ?
N4C C13C O5C 129.8(18) . . ?
N4C C13C C14C 122.1(18) . . ?
O5C C13C C14C 107.9(18) . . ?
C15C C14C C19C 120.0 . . ?
C15C C14C C13C 118.8(13) . . ?
C19C C14C C13C 121.2(13) . . ?
O6C C15C C14C 126.8(11) . . ?
O6C C15C C16C 113.1(11) . . ?
C14C C15C C16C 120.0 . . ?
C15C C16C C17C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C Br2C 119.9(9) . . ?
C17C C18C Br2C 120.0(9) . . ?
C18C C19C C14C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C14C C19C H19C 120.0 . . ?
C7D N1D N2D 113.6(15) . . ?
C7D N1D Mn9 128.5(13) . . ?
N2D N1D Mn9 117.7(11) . . ?
N1D N2D C8D 108.6(15) . . ?
N1D N2D Mn8 110.2(10) . . ?
C8D N2D Mn8 135.3(13) . . ?
C12D N3D N4D 113.4(17) . . ?
C12D N3D Mn6 138.2(15) . . ?
N4D N3D Mn6 108.4(12) . . ?
C13D N4D N3D 114.1(16) . . ?
C13D N4D Mn7 133.9(15) . . ?
N3D N4D Mn7 112.1(13) . . ?
C2D O1D Mn9 131.0(9) . . ?
C7D O2D Mn8 119.5(12) . . ?
C8D O3D Mn9 110.6(11) . . ?
C12D O4D Mn7 112.3(13) . . ?
C13D O5D Mn6 118.1(14) . . ?
C15D O6D Mn7 123.2(12) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 123.6(12) . . ?
C6D C1D C7D 116.1(12) . . ?
O1D C2D C3D 115.8(11) . . ?
O1D C2D C1D 124.2(11) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D Br1D 120.5(7) . . ?
C6D C5D Br1D 119.5(7) . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
N1D C7D O2D 119.0(17) . . ?
N1D C7D C1D 121.3(17) . . ?
O2D C7D C1D 119.7(17) . . ?
N2D C8D O3D 123.0(17) . . ?
N2D C8D C9D 123.4(17) . . ?
O3D C8D C9D 112.0(17) . . ?
C8D C9D C10D 113.5(15) . . ?
C8D C9D H9D1 108.9 . . ?
C10D C9D H9D1 108.9 . . ?
C8D C9D H9D2 108.9 . . ?
C10D C9D H9D2 108.9 . . ?
H9D1 C9D H9D2 107.7 . . ?
C11D C10D C9D 108.5(15) . . ?
C11D C10D H10G 110.0 . . ?
C9D C10D H10G 110.0 . . ?
C11D C10D H10H 110.0 . . ?
C9D C10D H10H 110.0 . . ?
H10G C10D H10H 108.4 . . ?
C12D C11D C10D 113.1(15) . . ?
C12D C11D H11G 109.0 . . ?
C10D C11D H11G 109.0 . . ?
C12D C11D H11H 109.0 . . ?
C10D C11D H11H 109.0 . . ?
H11G C11D H11H 107.8 . . ?
N3D C12D O4D 121(2) . . ?
N3D C12D C11D 124(2) . . ?
O4D C12D C11D 115(2) . . ?
O5D C13D N4D 125(2) . . ?
O5D C13D C14D 118.1(19) . . ?
N4D C13D C14D 116.8(18) . . ?
C15D C14D C19D 120.0 . . ?
C15D C14D C13D 124.7(16) . . ?
C19D C14D C13D 115.0(16) . . ?
O6D C15D C16D 111.5(16) . . ?
O6D C15D C14D 128.3(16) . . ?
C16D C15D C14D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C17D C16D H16D 120.0 . . ?
C18D C17D C16D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C17D C18D C19D 120.0 . . ?
C17D C18D Br2D 120.0(14) . . ?
C19D C18D Br2D 120.0(14) . . ?
C18D C19D C14D 120.0 . . ?
C18D C19D H19D 120.0 . . ?
C14D C19D H19D 120.0 . . ?
C7E N1E N2E 109.7(15) . . ?
C7E N1E Mn10 133.6(13) . . ?
N2E N1E Mn10 116.5(11) . . ?
C8E N2E N1E 107.6(15) . . ?
C8E N2E Mn9 142.0(13) . . ?
N1E N2E Mn9 110.3(11) . . ?
N4E N3E C12E 101.8(15) . . ?
N4E N3E Mn7 109.1(11) . . ?
C12E N3E Mn7 149.0(14) . . ?
C13E N4E N3E 110.9(16) . . ?
C13E N4E Mn8 130.4(15) . . ?
N3E N4E Mn8 118.6(11) . . ?
C2E O1E Mn10 128.6(10) . . ?
C7E O2E Mn9 117.7(12) . . ?
C8E O3E Mn10 109.3(12) . . ?
C12E O4E Mn8 113.1(12) . . ?
C13E O5E Mn7 118.1(11) . . ?
C15E O6E Mn8 123.1(9) . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 122.4(13) . . ?
C6E C1E C7E 117.6(13) . . ?
O1E C2E C1E 125.5(11) . . ?
O1E C2E C3E 114.5(11) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E Br1E 120.8(8) . . ?
C6E C5E Br1E 119.2(8) . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
N1E C7E O2E 126.3(17) . . ?
N1E C7E C1E 118.1(18) . . ?
O2E C7E C1E 115.5(17) . . ?
N2E C8E O3E 124.9(18) . . ?
N2E C8E C9E 125.2(18) . . ?
O3E C8E C9E 109.9(17) . . ?
C10E C9E C8E 112.1(14) . . ?
C10E C9E H9E1 109.2 . . ?
C8E C9E H9E1 109.2 . . ?
C10E C9E H9E2 109.2 . . ?
C8E C9E H9E2 109.2 . . ?
H9E1 C9E H9E2 107.9 . . ?
C11E C10E C9E 113.8(15) . . ?
C11E C10E H10I 108.8 . . ?
C9E C10E H10I 108.8 . . ?
C11E C10E H10J 108.8 . . ?
C9E C10E H10J 108.8 . . ?
H10I C10E H10J 107.7 . . ?
C10E C11E C12E 111.0(17) . . ?
C10E C11E H11J 109.4 . . ?
C12E C11E H11J 109.4 . . ?
C10E C11E H11I 109.4 . . ?
C12E C11E H11I 109.4 . . ?
H11J C11E H11I 108.0 . . ?
O4E C12E N3E 123.8(17) . . ?
O4E C12E C11E 124(2) . . ?
N3E C12E C11E 113(2) . . ?
O5E C13E N4E 119.7(17) . . ?
O5E C13E C14E 121.0(16) . . ?
N4E C13E C14E 119.2(18) . . ?
C15E C14E C19E 120.0 . . ?
C15E C14E C13E 122.7(12) . . ?
C19E C14E C13E 116.9(12) . . ?
O6E C15E C16E 111.8(10) . . ?
O6E C15E C14E 128.2(10) . . ?
C16E C15E C14E 120.0 . . ?
C15E C16E C17E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
C17E C16E H16E 120.0 . . ?
C18E C17E C16E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C16E C17E H17E 120.0 . . ?
C17E C18E C19E 120.0 . . ?
C17E C18E Br2E 121.4(7) . . ?
C19E C18E Br2E 118.6(8) . . ?
C18E C19E C14E 120.0 . . ?
C18E C19E H19E 120.0 . . ?
C14E C19E H19E 120.0 . . ?
N1U C1U H1U1 108.6 . . ?
N1U C1U H1U2 109.4 . . ?
H1U1 C1U H1U2 109.5 . . ?
N1U C1U H1U3 110.4 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
N1U C2U H2U1 107.2 . . ?
N1U C2U H2U2 110.6 . . ?
H2U1 C2U H2U2 109.5 . . ?
N1U C2U H2U3 110.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
O1U C3U N1U 116.2(16) . . ?
O1U C3U H3U 121.8 . . ?
N1U C3U H3U 121.9 . . ?
C3U N1U C1U 117.4(11) . . ?
C3U N1U C2U 118.0(11) . . ?
C1U N1U C2U 124.6(17) . . ?
C3U O1U Mn4 123.4(15) . . ?
N1V C1V H1V1 109.6 . . ?
N1V C1V H1V2 109.4 . . ?
H1V1 C1V H1V2 109.5 . . ?
N1V C1V H1V3 109.4 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
N1V C2V H2V1 109.1 . . ?
N1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
N1V C2V H2V3 109.8 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
O1V C3V N1V 121.9(15) . . ?
O1V C3V H3V 119.6 . . ?
N1V C3V H3V 118.5 . . ?
C3V N1V C2V 120.4(10) . . ?
C3V N1V C1V 121.1(10) . . ?
C2V N1V C1V 118.4(16) . . ?
C3V O1V Mn9 139.6(14) . . ?
N1W C1W H1W1 113.1 . . ?
N1W C1W H1W2 106.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
N1W C1W H1W3 108.8 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
N1W C2W H2W1 108.8 . . ?
N1W C2W H2W2 112.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
N1W C2W H2W3 107.0 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
O1W C3W N1W 117.8(15) . . ?
O1W C3W H3W 122.5 . . ?
N1W C3W H3W 119.5 . . ?
C3W N1W C1W 118.0(11) . . ?
C3W N1W C2W 117.5(11) . . ?
C1W N1W C2W 124.5(18) . . ?
C3W O1W Mn10 117.6(13) . . ?
C2S C1S N1S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
N1S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
N1S C5S C4S 120.0 . . ?
N1S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S N1S C1S 120.0 . . ?
C5S N1S Mn1 112.7(14) . . ?
C1S N1S Mn1 125.5(14) . . ?
Mn2 O1F H1F1 120.1 . . ?
Mn2 O1F H1F2 119.9 . . ?
H1F1 O1F H1F2 120.0 . . ?
Mn3 O2F H2F1 120.3 . . ?
Mn3 O2F H2F2 119.7 . . ?
H2F1 O2F H2F2 120.0 . . ?
Mn7 O3F H3F1 119.9 . . ?
Mn7 O3F H3F2 120.1 . . ?
H3F1 O3F H3F2 120.0 . . ?
C2T C1T N1T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
N1T C1T H1T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
N1T C5T C4T 120.0 . . ?
N1T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T N1T C1T 120.0 . . ?
C5T N1T Mn6 117.5(8) . . ?
C1T N1T Mn6 122.4(8) . . ?
Mn8 O4F H4F1 120.4 . . ?
Mn8 O4F H4F2 119.6 . . ?
H4F1 O4F H4F2 120.0 . . ?
C3X O1X Mn5 121.5(8) . . ?
C3X N1X C1X 118.8(9) . . ?
C3X N1X C2X 118.9(9) . . ?
C1X N1X C2X 122.3(14) . . ?
N1X C1X H1X1 109.6 . . ?
N1X C1X H1X2 109.8 . . ?
H1X1 C1X H1X2 109.5 . . ?
N1X C1X H1X3 109.0 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
N1X C2X H2X1 109.0 . . ?
N1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
N1X C2X H2X3 109.9 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
O1X C3X N1X 117.7(12) . . ?
O1X C3X H3X 121.0 . . ?
N1X C3X H3X 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7A N1A N2A C8A -173.9(14) . . . . ?
Mn1 N1A N2A C8A -0.9(15) . . . . ?
C7A N1A N2A Mn10 9.1(16) . . . . ?
Mn1 N1A N2A Mn10 -177.9(6) . . . . ?
C12A N3A N4A C13A 178.7(14) . . . . ?
Mn5 N3A N4A C13A 6.5(14) . . . . ?
C12A N3A N4A Mn6 -3.7(15) . . . . ?
Mn5 N3A N4A Mn6 -175.9(6) . . . . ?
N1A Mn1 O3A C8A -2.9(11) . . . . ?
O5B Mn1 O3A C8A 175.1(11) . . . . ?
N1S Mn1 O3A C8A -98.1(11) . . . . ?
N3B Mn1 O3A C8A 100.3(11) . . . . ?
N4A Mn6 O4A C12A -5.6(11) . . . . ?
O5D Mn6 O4A C12A 173.5(11) . . . . ?
N3D Mn6 O4A C12A 98.9(12) . . . . ?
N1T Mn6 O4A C12A -100.7(11) . . . . ?
N4A Mn6 O6A C15A -8.8(13) . . . . ?
O5D Mn6 O6A C15A 171.9(13) . . . . ?
N3D Mn6 O6A C15A -113.5(13) . . . . ?
N1T Mn6 O6A C15A 86.3(12) . . . . ?
Mn1 O1A C1A C2A 7(2) . . . . ?
Mn1 O1A C1A C6A -173.1(9) . . . . ?
O1A C1A C2A C3A 179.4(17) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
O1A C1A C2A C7A -3.8(16) . . . . ?
C6A C1A C2A C7A 176.8(15) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C4A -177.0(14) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A Br1A 172.5(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
Br1A C4A C5A C6A -172.4(12) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
O1A C1A C6A C5A -179.4(15) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
Mn10 O2A C7A N1A -16(3) . . . . ?
Mn10 O2A C7A C2A 164.9(10) . . . . ?
N2A N1A C7A O2A 3(3) . . . . ?
Mn1 N1A C7A O2A -167.8(15) . . . . ?
N2A N1A C7A C2A -178.4(13) . . . . ?
Mn1 N1A C7A C2A 11(3) . . . . ?
C1A C2A C7A O2A 174.2(12) . . . . ?
C3A C2A C7A O2A -9(2) . . . . ?
C1A C2A C7A N1A -5(2) . . . . ?
C3A C2A C7A N1A 172.2(13) . . . . ?
Mn1 O3A C8A N2A 4(2) . . . . ?
Mn1 O3A C8A C9A -171.8(11) . . . . ?
N1A N2A C8A O3A -2(2) . . . . ?
Mn10 N2A C8A O3A 173.2(12) . . . . ?
N1A N2A C8A C9A 173.7(13) . . . . ?
Mn10 N2A C8A C9A -11(3) . . . . ?
N1A N2A C8A Mn1 0.6(10) . . . . ?
Mn10 N2A C8A Mn1 175.5(16) . . . . ?
O3A C8A C9A C10A -147.1(15) . . . . ?
N2A C8A C9A C10A 37(2) . . . . ?
Mn1 C8A C9A C10A -162(2) . . . . ?
C8A C9A C10A C11A 60(2) . . . . ?
C9A C10A C11A C12A 54(2) . . . . ?
Mn6 O4A C12A N3A 6(2) . . . . ?
Mn6 O4A C12A C11A -170.7(11) . . . . ?
N4A N3A C12A O4A -2(2) . . . . ?
Mn5 N3A C12A O4A 164.7(13) . . . . ?
N4A N3A C12A C11A 175.3(13) . . . . ?
Mn5 N3A C12A C11A -18(3) . . . . ?
C10A C11A C12A O4A -141.3(16) . . . . ?
C10A C11A C12A N3A 42(2) . . . . ?
Mn5 O5A C13A N4A -23(2) . . . . ?
Mn5 O5A C13A C14A 165.5(9) . . . . ?
N3A N4A C13A O5A 8(2) . . . . ?
Mn6 N4A C13A O5A -168.8(11) . . . . ?
N3A N4A C13A C14A 179.6(12) . . . . ?
Mn6 N4A C13A C14A 2(2) . . . . ?
O5A C13A C14A C15A 171.8(11) . . . . ?
N4A C13A C14A C15A 0(2) . . . . ?
O5A C13A C14A C19A -17.0(18) . . . . ?
N4A C13A C14A C19A 171.3(12) . . . . ?
Mn6 O6A C15A C14A 13.4(17) . . . . ?
Mn6 O6A C15A C16A -165.6(8) . . . . ?
C19A C14A C15A O6A -178.9(13) . . . . ?
C13A C14A C15A O6A -8.2(15) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C13A C14A C15A C16A 170.7(13) . . . . ?
O6A C15A C16A C17A 179.0(12) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A Br2A -178.4(9) . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
Br2A C18A C19A C14A 178.4(9) . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C13A C14A C19A C18A -171.6(12) . . . . ?
C7B N1B N2B C8B -179.4(15) . . . . ?
Mn4 N1B N2B C8B -1.2(16) . . . . ?
C7B N1B N2B Mn3 13.9(16) . . . . ?
Mn4 N1B N2B Mn3 -167.8(6) . . . . ?
C12B N3B N4B C13B 178.2(16) . . . . ?
Mn1 N3B N4B C13B -3.8(17) . . . . ?
C12B N3B N4B Mn2 2.8(18) . . . . ?
Mn1 N3B N4B Mn2 -179.2(6) . . . . ?
N1B Mn4 O1B C2B -0.1(13) . . . . ?
O5C Mn4 O1B C2B -179.8(12) . . . . ?
O1U Mn4 O1B C2B -96.1(12) . . . . ?
N3C Mn4 O1B C2B 104.3(12) . . . . ?
O2C Mn2 O6B C15B -179.4(13) . . . . ?
N4B Mn2 O6B C15B 4.3(14) . . . . ?
O1F Mn2 O6B C15B -88.2(14) . . . . ?
N2C Mn2 O6B C15B 106.2(14) . . . . ?
Mn4 O1B C2B C3B -179.9(8) . . . . ?
Mn4 O1B C2B C1B 0.2(17) . . . . ?
C6B C1B C2B O1B 179.9(12) . . . . ?
C7B C1B C2B O1B 0.2(14) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B -179.7(12) . . . . ?
O1B C2B C3B C4B -179.9(11) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B Br1B -178.2(9) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
Br1B C5B C6B C1B 178.3(8) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B 179.7(12) . . . . ?
N2B N1B C7B O2B -1(2) . . . . ?
Mn4 N1B C7B O2B -179.2(11) . . . . ?
N2B N1B C7B C1B 178.9(13) . . . . ?
Mn4 N1B C7B C1B 1(2) . . . . ?
Mn3 O2B C7B N1B -16(2) . . . . ?
Mn3 O2B C7B C1B 164.2(10) . . . . ?
C2B C1B C7B N1B -1(2) . . . . ?
C6B C1B C7B N1B 179.5(13) . . . . ?
C2B C1B C7B O2B 179.3(10) . . . . ?
C6B C1B C7B O2B -0.3(18) . . . . ?
Mn4 O3B C8B N2B -3(2) . . . . ?
Mn4 O3B C8B C9B -174.5(13) . . . . ?
N1B N2B C8B O3B 3(2) . . . . ?
Mn3 N2B C8B O3B 160.4(13) . . . . ?
N1B N2B C8B C9B 174.6(14) . . . . ?
Mn3 N2B C8B C9B -28(3) . . . . ?
O3B C8B C9B C10B -44(2) . . . . ?
N2B C8B C9B C10B 144.0(16) . . . . ?
C8B C9B C10B C11B -162.6(16) . . . . ?
C9B C10B C11B C12B 72(2) . . . . ?
N4B N3B C12B O4B 2(2) . . . . ?
Mn1 N3B C12B O4B -175.2(12) . . . . ?
N4B N3B C12B C11B -170.0(14) . . . . ?
Mn1 N3B C12B C11B 13(3) . . . . ?
Mn2 O4B C12B N3B -5(2) . . . . ?
Mn2 O4B C12B C11B 166.6(11) . . . . ?
C10B C11B C12B N3B 92.6(19) . . . . ?
C10B C11B C12B O4B -79.9(18) . . . . ?
Mn1 O5B C13B N4B -2(2) . . . . ?
Mn1 O5B C13B C14B 177.1(11) . . . . ?
N3B N4B C13B O5B 4(2) . . . . ?
Mn2 N4B C13B O5B 178.6(12) . . . . ?
N3B N4B C13B C14B -175.3(13) . . . . ?
Mn2 N4B C13B C14B -1(2) . . . . ?
O5B C13B C14B C15B -178.3(13) . . . . ?
N4B C13B C14B C15B 1(2) . . . . ?
O5B C13B C14B C19B 1(2) . . . . ?
N4B C13B C14B C19B -179.1(12) . . . . ?
Mn2 O6B C15B C14B -5.2(18) . . . . ?
Mn2 O6B C15B C16B 176.7(8) . . . . ?
C19B C14B C15B O6B -178.1(14) . . . . ?
C13B C14B C15B O6B 1.7(15) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13B C14B C15B C16B 179.8(14) . . . . ?
O6B C15B C16B C17B 178.2(13) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B Br2B 178.8(11) . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
Br2B C18B C19B C14B -178.8(11) . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13B C14B C19B C18B -179.8(12) . . . . ?
C7C N1C N2C C8C 159.8(16) . . . . ?
Mn3 N1C N2C C8C -17.4(18) . . . . ?
C7C N1C N2C Mn2 -12.8(17) . . . . ?
Mn3 N1C N2C Mn2 170.0(7) . . . . ?
C12C N3C N4C C13C 178.6(15) . . . . ?
Mn4 N3C N4C C13C 1.4(16) . . . . ?
C12C N3C N4C Mn5 9.8(16) . . . . ?
Mn4 N3C N4C Mn5 -167.4(6) . . . . ?
O6C Mn5 N4C C13C 9.8(16) . . . . ?
O4C Mn5 N4C C13C -176.3(17) . . . . ?
O5A Mn5 N4C C13C -119(2) . . . . ?
O1X Mn5 N4C C13C -85.2(16) . . . . ?
N3A Mn5 N4C C13C 97.6(17) . . . . ?
O6C Mn5 N4C N3C 175.7(10) . . . . ?
O4C Mn5 N4C N3C -10.3(10) . . . . ?
O5A Mn5 N4C N3C 47(3) . . . . ?
O1X Mn5 N4C N3C 80.8(11) . . . . ?
N3A Mn5 N4C N3C -96.5(11) . . . . ?
O3C Mn3 O1C C1C -37(3) . . . . ?
N1C Mn3 O1C C1C -25.5(11) . . . . ?
O2B Mn3 O1C C1C 155.4(10) . . . . ?
O2F Mn3 O1C C1C 71.9(10) . . . . ?
N2B Mn3 O1C C1C -128.1(10) . . . . ?
N4C Mn5 O6C C15C -3.5(12) . . . . ?
O4C Mn5 O6C C15C -36(3) . . . . ?
O5A Mn5 O6C C15C 165.5(11) . . . . ?
O1X Mn5 O6C C15C 83.2(11) . . . . ?
N3A Mn5 O6C C15C -122.0(11) . . . . ?
Mn3 O1C C1C C2C 21.0(14) . . . . ?
Mn3 O1C C1C C6C -161.6(7) . . . . ?
O1C C1C C2C C3C 177.3(11) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
O1C C1C C2C C7C 0.9(14) . . . . ?
C6C C1C C2C C7C -176.4(12) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C7C C2C C3C C4C 176.6(11) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C2C C3C C4C Br1C 179.9(9) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
Br1C C4C C5C C6C -179.9(9) . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
O1C C1C C6C C5C -177.6(10) . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
Mn2 O2C C7C N1C 29(2) . . . . ?
Mn2 O2C C7C C2C -156.2(10) . . . . ?
N2C N1C C7C O2C -7(2) . . . . ?
Mn3 N1C C7C O2C 169.6(11) . . . . ?
N2C N1C C7C C2C 177.9(13) . . . . ?
Mn3 N1C C7C C2C -5(2) . . . . ?
C1C C2C C7C O2C 176.3(11) . . . . ?
C3C C2C C7C O2C -0.2(18) . . . . ?
C1C C2C C7C N1C -9(2) . . . . ?
C3C C2C C7C N1C 174.9(12) . . . . ?
N1C N2C C8C O3C 12(2) . . . . ?
Mn2 N2C C8C O3C -179.9(12) . . . . ?
N1C N2C C8C C9C 174.8(14) . . . . ?
Mn2 N2C C8C C9C -17(3) . . . . ?
Mn3 O3C C8C N2C -1(2) . . . . ?
Mn3 O3C C8C C9C -163.1(12) . . . . ?
N2C C8C C9C C10C -107.3(19) . . . . ?
O3C C8C C9C C10C 55(2) . . . . ?
C8C C9C C10C C11C -60(2) . . . . ?
C9C C10C C11C C12C -177.8(14) . . . . ?
N4C N3C C12C O4C -2(2) . . . . ?
Mn4 N3C C12C O4C 173.4(11) . . . . ?
N4C N3C C12C C11C 174.5(13) . . . . ?
Mn4 N3C C12C C11C -10(3) . . . . ?
Mn5 O4C C12C N3C -6(2) . . . . ?
Mn5 O4C C12C C11C 177.3(11) . . . . ?
C10C C11C C12C N3C -110.0(17) . . . . ?
C10C C11C C12C O4C 67.1(19) . . . . ?
N3C N4C C13C O5C 7(3) . . . . ?
Mn5 N4C C13C O5C 174.0(12) . . . . ?
N3C N4C C13C C14C -177.0(13) . . . . ?
Mn5 N4C C13C C14C -10(3) . . . . ?
Mn4 O5C C13C N4C -13(2) . . . . ?
Mn4 O5C C13C C14C 170.9(9) . . . . ?
N4C C13C C14C C15C 3(2) . . . . ?
O5C C13C C14C C15C 179.2(10) . . . . ?
N4C C13C C14C C19C -178.0(13) . . . . ?
O5C C13C C14C C19C -1.6(17) . . . . ?
Mn5 O6C C15C C14C -1.4(16) . . . . ?
Mn5 O6C C15C C16C -177.8(7) . . . . ?
C19C C14C C15C O6C -176.1(13) . . . . ?
C13C C14C C15C O6C 3.2(14) . . . . ?
C19C C14C C15C C16C 0.0 . . . . ?
C13C C14C C15C C16C 179.3(12) . . . . ?
O6C C15C C16C C17C 176.6(11) . . . . ?
C14C C15C C16C C17C 0.0 . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
C16C C17C C18C Br2C -176.5(9) . . . . ?
C17C C18C C19C C14C 0.0 . . . . ?
Br2C C18C C19C C14C 176.5(9) . . . . ?
C15C C14C C19C C18C 0.0 . . . . ?
C13C C14C C19C C18C -179.3(12) . . . . ?
C7D N1D N2D C8D 176.7(17) . . . . ?
Mn9 N1D N2D C8D -7.6(18) . . . . ?
C7D N1D N2D Mn8 19.2(18) . . . . ?
Mn9 N1D N2D Mn8 -165.1(7) . . . . ?
C12D N3D N4D C13D 179.0(16) . . . . ?
Mn6 N3D N4D C13D 1.3(17) . . . . ?
C12D N3D N4D Mn7 -0.3(18) . . . . ?
Mn6 N3D N4D Mn7 -178.0(6) . . . . ?
O2E Mn9 O1D C2D -176.6(15) . . . . ?
N1D Mn9 O1D C2D 3.6(16) . . . . ?
O1V Mn9 O1D C2D -89.4(15) . . . . ?
N2E Mn9 O1D C2D 108.2(15) . . . . ?
Mn9 O1D C2D C3D 173.4(10) . . . . ?
Mn9 O1D C2D C1D -7(2) . . . . ?
C6D C1D C2D O1D -179.6(14) . . . . ?
C7D C1D C2D O1D 6.3(17) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C7D C1D C2D C3D -174.1(15) . . . . ?
O1D C2D C3D C4D 179.7(13) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D Br1D -179.5(9) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
Br1D C5D C6D C1D 179.6(9) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C7D C1D C6D C5D 174.5(14) . . . . ?
N2D N1D C7D O2D -4(3) . . . . ?
Mn9 N1D C7D O2D -179.6(12) . . . . ?
N2D N1D C7D C1D 175.4(15) . . . . ?
Mn9 N1D C7D C1D 0(3) . . . . ?
Mn8 O2D C7D N1D -17(2) . . . . ?
Mn8 O2D C7D C1D 163.5(12) . . . . ?
C2D C1D C7D N1D -3(2) . . . . ?
C6D C1D C7D N1D -177.2(14) . . . . ?
C2D C1D C7D O2D 176.9(13) . . . . ?
C6D C1D C7D O2D 3(2) . . . . ?
N1D N2D C8D O3D 8(2) . . . . ?
Mn8 N2D C8D O3D 157.0(13) . . . . ?
N1D N2D C8D C9D 172.1(17) . . . . ?
Mn8 N2D C8D C9D -39(3) . . . . ?
Mn9 O3D C8D N2D -4(2) . . . . ?
Mn9 O3D C8D C9D -170.1(12) . . . . ?
N2D C8D C9D C10D 151.0(17) . . . . ?
O3D C8D C9D C10D -43(2) . . . . ?
C8D C9D C10D C11D -158.7(16) . . . . ?
C9D C10D C11D C12D 80(2) . . . . ?
N4D N3D C12D O4D 4(2) . . . . ?
Mn6 N3D C12D O4D -179.1(11) . . . . ?
N4D N3D C12D C11D -166.7(16) . . . . ?
Mn6 N3D C12D C11D 10(3) . . . . ?
Mn7 O4D C12D N3D -6(2) . . . . ?
Mn7 O4D C12D C11D 165.7(12) . . . . ?
C10D C11D C12D N3D 81(2) . . . . ?
C10D C11D C12D O4D -91(2) . . . . ?
Mn6 O5D C13D N4D 3(2) . . . . ?
Mn6 O5D C13D C14D 177.2(10) . . . . ?
N3D N4D C13D O5D -3(3) . . . . ?
Mn7 N4D C13D O5D 176.0(13) . . . . ?
N3D N4D C13D C14D -177.0(13) . . . . ?
Mn7 N4D C13D C14D 2(3) . . . . ?
O5D C13D C14D C15D -179.1(12) . . . . ?
N4D C13D C14D C15D -5(2) . . . . ?
O5D C13D C14D C19D 7.5(19) . . . . ?
N4D C13D C14D C19D -178.1(13) . . . . ?
Mn7 O6D C15D C16D 169.5(9) . . . . ?
Mn7 O6D C15D C14D -16(2) . . . . ?
C19D C14D C15D O6D -174.2(17) . . . . ?
C13D C14D C15D O6D 12.8(17) . . . . ?
C19D C14D C15D C16D 0.0 . . . . ?
C13D C14D C15D C16D -173.0(14) . . . . ?
O6D C15D C16D C17D 175.1(14) . . . . ?
C14D C15D C16D C17D 0.0 . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C19D 0.0 . . . . ?
C16D C17D C18D Br2D -179.2(10) . . . . ?
C17D C18D C19D C14D 0.0 . . . . ?
Br2D C18D C19D C14D 179.2(10) . . . . ?
C15D C14D C19D C18D 0.0 . . . . ?
C13D C14D C19D C18D 173.7(12) . . . . ?
O1E Mn10 N1E C7E 3.7(18) . . . . ?
O3E Mn10 N1E C7E 176.1(18) . . . . ?
O2A Mn10 N1E C7E -126(3) . . . . ?
O1W Mn10 N1E C7E -93.6(18) . . . . ?
N2A Mn10 N1E C7E 93.8(18) . . . . ?
O1E Mn10 N1E N2E 176.9(11) . . . . ?
O3E Mn10 N1E N2E -10.6(11) . . . . ?
O2A Mn10 N1E N2E 47(3) . . . . ?
O1W Mn10 N1E N2E 79.6(11) . . . . ?
N2A Mn10 N1E N2E -92.9(12) . . . . ?
C7E N1E N2E C8E -176.1(15) . . . . ?
Mn10 N1E N2E C8E 9.1(18) . . . . ?
C7E N1E N2E Mn9 7.0(16) . . . . ?
Mn10 N1E N2E Mn9 -167.8(7) . . . . ?
C12E N3E N4E C13E 168.1(15) . . . . ?
Mn7 N3E N4E C13E -14.3(16) . . . . ?
C12E N3E N4E Mn8 -9.4(16) . . . . ?
Mn7 N3E N4E Mn8 168.2(7) . . . . ?
N1E Mn10 O1E C2E -0.7(13) . . . . ?
O3E Mn10 O1E C2E -44(4) . . . . ?
O2A Mn10 O1E C2E 168.9(13) . . . . ?
O1W Mn10 O1E C2E 86.2(13) . . . . ?
N2A Mn10 O1E C2E -119.3(13) . . . . ?
N4E Mn8 O6E C15E -21.9(11) . . . . ?
O2D Mn8 O6E C15E 159.8(10) . . . . ?
O4F Mn8 O6E C15E 75.6(11) . . . . ?
N2D Mn8 O6E C15E -127.6(10) . . . . ?
Mn10 O1E C2E C1E -1.3(18) . . . . ?
Mn10 O1E C2E C3E -179.3(8) . . . . ?
C6E C1E C2E O1E -178.0(14) . . . . ?
C7E C1E C2E O1E 1.3(14) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C7E C1E C2E C3E 179.3(12) . . . . ?
O1E C2E C3E C4E 178.2(12) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C3E C4E C5E Br1E -178.5(9) . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
Br1E C5E C6E C1E 178.5(9) . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C7E C1E C6E C5E -179.3(12) . . . . ?
N2E N1E C7E O2E -1(2) . . . . ?
Mn10 N1E C7E O2E 172.3(12) . . . . ?
N2E N1E C7E C1E -177.8(12) . . . . ?
Mn10 N1E C7E C1E -4(3) . . . . ?
Mn9 O2E C7E N1E -7(2) . . . . ?
Mn9 O2E C7E C1E 170.0(9) . . . . ?
C2E C1E C7E N1E 1(2) . . . . ?
C6E C1E C7E N1E -179.4(12) . . . . ?
C2E C1E C7E O2E -175.5(11) . . . . ?
C6E C1E C7E O2E 3.7(18) . . . . ?
N1E N2E C8E O3E 0(2) . . . . ?
Mn9 N2E C8E O3E 174.9(12) . . . . ?
N1E N2E C8E C9E 178.5(15) . . . . ?
Mn9 N2E C8E C9E -6(3) . . . . ?
Mn10 O3E C8E N2E -8(2) . . . . ?
Mn10 O3E C8E C9E 173.1(10) . . . . ?
N2E C8E C9E C10E -100(2) . . . . ?
O3E C8E C9E C10E 79.1(18) . . . . ?
C8E C9E C10E C11E 175.8(16) . . . . ?
C9E C10E C11E C12E -69(2) . . . . ?
Mn8 O4E C12E N3E 16(2) . . . . ?
Mn8 O4E C12E C11E -167.2(14) . . . . ?
N4E N3E C12E O4E -5(2) . . . . ?
Mn7 N3E C12E O4E 179.6(15) . . . . ?
N4E N3E C12E C11E 178.2(15) . . . . ?
Mn7 N3E C12E C11E 3(3) . . . . ?
C10E C11E C12E O4E 65(3) . . . . ?
C10E C11E C12E N3E -117.6(18) . . . . ?
Mn7 O5E C13E N4E 28(2) . . . . ?
Mn7 O5E C13E C14E -156.5(12) . . . . ?
N3E N4E C13E O5E -6(2) . . . . ?
Mn8 N4E C13E O5E 171.3(12) . . . . ?
N3E N4E C13E C14E 178.1(14) . . . . ?
Mn8 N4E C13E C14E -5(3) . . . . ?
O5E C13E C14E C15E 171.3(12) . . . . ?
N4E C13E C14E C15E -13(2) . . . . ?
O5E C13E C14E C19E -1(2) . . . . ?
N4E C13E C14E C19E 174.9(13) . . . . ?
Mn8 O6E C15E C16E -166.1(7) . . . . ?
Mn8 O6E C15E C14E 13.7(15) . . . . ?
C19E C14E C15E O6E -179.7(13) . . . . ?
C13E C14E C15E O6E 8.1(15) . . . . ?
C19E C14E C15E C16E 0.0 . . . . ?
C13E C14E C15E C16E -172.1(13) . . . . ?
O6E C15E C16E C17E 179.8(11) . . . . ?
C14E C15E C16E C17E 0.0 . . . . ?
C15E C16E C17E C18E 0.0 . . . . ?
C16E C17E C18E C19E 0.0 . . . . ?
C16E C17E C18E Br2E -178.6(10) . . . . ?
C17E C18E C19E C14E 0.0 . . . . ?
Br2E C18E C19E C14E 178.7(9) . . . . ?
C15E C14E C19E C18E 0.0 . . . . ?
C13E C14E C19E C18E 172.6(12) . . . . ?
O1U C3U N1U C2U 0.0(2) . . . . ?
N1U C3U O1U Mn4 -178.9(10) . . . . ?
O1V C3V N1V C2V 180.00(15) . . . . ?
O1V C3V N1V C1V 0.0(2) . . . . ?
N1V C3V O1V Mn9 175.8(11) . . . . ?
O1W C3W N1W C1W 0.0(2) . . . . ?
O1W C3W N1W C2W 179.99(14) . . . . ?
N1W C3W O1W Mn10 169.6(10) . . . . ?
N1S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S N1S 0.0 . . . . ?
C4S C5S N1S C1S 0.0 . . . . ?
C4S C5S N1S Mn1 -165.7(13) . . . . ?
C2S C1S N1S C5S 0.0 . . . . ?
C2S C1S N1S Mn1 163.7(15) . . . . ?
N1T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T N1T 0.0 . . . . ?
C4T C5T N1T C1T 0.0 . . . . ?
C4T C5T N1T Mn6 177.4(8) . . . . ?
C2T C1T N1T C5T 0.0 . . . . ?
C2T C1T N1T Mn6 -177.2(9) . . . . ?
Mn5 O1X C3X N1X -122.3(10) . . . . ?
C1X N1X C3X O1X 0.0(2) . . . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.150

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 0.103 0.567 0.442 4263 1879 ' '
2 0.161 0.916 0.122 11 3 ' '
3 0.839 0.084 0.878 11 2 ' '
_platon_squeeze_details          
;
The total potential solvent accessible void volume is ca.  4300.7 Ang^3.
Electron Count per Cell is equal to 1884  which should be included 
in D(calc), F000 & Mol.Wght.

There are ca. twenty four DMF solvent molecules distributed to each 
coorination molecule according to the SQUEEZE/PLATON result.
;
# start Validation Reply Form

_vrf_PLAT241_4                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C3S Check  
RESPONSE: This is due to the untreated disorder of the solvent molecules, 
although the crystal has been determined at low temperature.
;
_vrf_PLAT213_4                   
;
PROBLEM: Atom Br1C            has ADP max/min Ratio .....        4.3 oblate  
RESPONSE: This is due to the slight disorders of some related atoms.
;
_vrf_THETM01_4                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4660.  
RESPONSE: The crystals are too small to have a good data collection,
although we have tried it a couple of times the crystal at low temperature.
;
_vrf_PLAT602_4                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Due to the highly disordered solvent in the crystal strucutre,
they are treated by the PLATON/QUEEZE program in the final refinement.
There are ca. nineteen DMF solvent molecules distributed to each 
coorination molecule according to the SQUEEZE/PLATON result.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DMF and Pyridine'
_chemical_properties_physical    ', Air-sensitive'
