#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:37:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214811
loop_
_publ_author_name
'Kara, Hulya'
'Azizoglu, Akın'
'Karaoglu, Ayse'
'Yahsi, Yasemin'
'Gungor, Elif'
'Caneschi, Andrea'
'Sorace, Lorenzo'
_publ_section_title
;
 Synthesis, crystal structure, magnetic properties and computational study
 of a series of cyano-bridged MnIII-FeIII complexes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7320
_journal_paper_doi               10.1039/c2ce25646k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C168 H216 Br12 Fe3 Mn6 N33 O24'
_chemical_formula_weight         4537.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   28.5554(2)
_cell_length_b                   28.5554(2)
_cell_length_c                   19.2155(2)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.47
_cell_volume                     13569.34(19)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            159970
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6885
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         41436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                30794
_reflns_number_total             41436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25646k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7214811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.02029(2) 0.76417(2) 1.08077(3) 0.010 Uani 1 1 d . . .
Mn2 Mn 0.73421(2) 0.75516(2) 0.85156(3) 0.010 Uani 1 1 d . . .
Mn3 Mn 0.68669(2) 0.59049(2) 1.18345(3) 0.013 Uani 1 1 d . . .
Mn4 Mn 0.57201(2) 0.64575(2) 0.51349(3) 0.013 Uani 1 1 d . . .
Mn5 Mn 0.40196(2) 0.31215(2) 1.41267(3) 0.013 Uani 1 1 d . . .
Mn6 Mn 0.57531(2) 0.92896(2) 0.74265(3) 0.014 Uani 1 1 d . . .
Fe1 Fe 0.82273(2) 0.64379(2) 0.96550(3) 0.011 Uani 1 1 d . . .
Fe2 Fe 0.48742(2) 0.51027(2) 1.29513(2) 0.009 Uani 1 1 d . . .
Fe3 Fe 0.68950(2) 0.84281(2) 0.63169(3) 0.010 Uani 1 1 d . . .
Br1 Br 1.099854(17) 1.026792(15) 1.238704(18) 0.018 Uani 1 1 d . . .
Br2 Br 1.214662(16) 0.672391(18) 1.030752(19) 0.020 Uani 1 1 d . . .
Br3 Br 0.923071(16) 1.023201(15) 0.710301(18) 0.019 Uani 1 1 d . . .
Br4 Br 0.447756(16) 0.661951(18) 0.891176(19) 0.020 Uani 1 1 d . . .
Br5 Br 0.767437(17) 0.407662(17) 1.02765(2) 0.024 Uani 1 1 d . . .
Br6 Br 0.883076(16) 0.875473(16) 1.23211(2) 0.019 Uani 1 1 d . . .
Br7 Br 0.307677(16) 0.567415(17) 0.36088(2) 0.024 Uani 1 1 d . . .
Br8 Br 0.66840(2) 0.454257(16) 0.55982(2) 0.027 Uani 1 1 d . . .
Br9 Br 0.590841(17) 0.233936(17) 1.55612(2) 0.025 Uani 1 1 d . . .
Br10 Br 0.114467(15) 0.120769(16) 1.371659(19) 0.017 Uani 1 1 d . . .
Br11 Br 0.308928(16) 0.743139(17) 0.88950(2) 0.024 Uani 1 1 d . . .
Br12 Br 0.66378(2) 1.21366(2) 0.69930(2) 0.030 Uani 1 1 d . . .
N1 N 0.97852(12) 0.77141(12) 1.16167(15) 0.012 Uani 1 1 d . . .
N2 N 1.00295(12) 0.68976(12) 1.11185(14) 0.012 Uani 1 1 d . . .
N3 N 0.78410(11) 0.76467(12) 0.77133(14) 0.011 Uani 1 1 d . . .
N4 N 0.67853(12) 0.67983(12) 0.82094(14) 0.012 Uani 1 1 d . . .
N5 N 0.64530(12) 0.54149(12) 1.10259(15) 0.014 Uani 1 1 d . . .
N6 N 0.66928(12) 0.64747(12) 1.15276(15) 0.014 Uani 1 1 d . . .
N7 N 0.56423(12) 0.68765(12) 0.43286(14) 0.014 Uani 1 1 d . . .
N8 N 0.64654(12) 0.66381(12) 0.48222(14) 0.016 Uani 1 1 d . . .
N9 N 0.45209(12) 0.35305(12) 1.49274(15) 0.014 Uani 1 1 d . . .
N10 N 0.34631(13) 0.33138(12) 1.44390(15) 0.015 Uani 1 1 d . . .
N11 N 0.56645(13) 0.87966(12) 0.82319(14) 0.014 Uani 1 1 d . . .
N12 N 0.65021(12) 0.98521(13) 0.77308(14) 0.014 Uani 1 1 d . . .
N16 N 0.93949(12) 0.72441(12) 1.01933(15) 0.015 Uani 1 1 d . . .
N17 N 0.77838(12) 0.71787(12) 0.91296(15) 0.014 Uani 1 1 d . . .
N18 N 0.70927(14) 0.55477(13) 0.91854(17) 0.022 Uani 1 1 d . . .
N19 N 0.85193(13) 0.55808(13) 1.01185(16) 0.022 Uani 1 1 d . . .
N20 N 0.76350(12) 0.63219(13) 1.10635(15) 0.016 Uani 1 1 d . . .
N21 N 0.36126(12) 0.23545(12) 1.49117(15) 0.016 Uani 1 1 d . . .
N22 N 0.60545(12) 0.54874(12) 1.24450(15) 0.015 Uani 1 1 d . . .
N23 N 0.53647(12) 0.56922(12) 1.43571(14) 0.014 Uani 1 1 d . . .
N24 N 0.37286(14) 0.48461(13) 1.33982(16) 0.021 Uani 1 1 d . . .
N25 N 0.53973(13) 0.97048(13) 0.82022(15) 0.016 Uani 1 1 d . . .
N26 N 0.44522(12) 0.39288(13) 1.35066(15) 0.017 Uani 1 1 d . . .
N27 N 0.51546(13) 0.62426(13) 1.24669(15) 0.020 Uani 1 1 d . . .
N28 N 0.77746(13) 0.95625(14) 0.68041(17) 0.022 Uani 1 1 d . . .
N29 N 0.61313(12) 0.88521(12) 0.68183(15) 0.015 Uani 1 1 d . . .
N30 N 0.61123(12) 0.72628(13) 0.57550(14) 0.015 Uani 1 1 d . . .
N31 N 0.77675(13) 0.81503(13) 0.58777(16) 0.021 Uani 1 1 d . . .
N32 N 0.69342(12) 0.79114(12) 0.77328(15) 0.014 Uani 1 1 d . . .
N33 N 1.09712(12) 0.79901(12) 1.15794(15) 0.013 Uani 1 1 d . . .
O1 O 1.04408(10) 0.83616(9) 1.05466(12) 0.011 Uani 1 1 d . . .
O2 O 1.06243(10) 0.76014(9) 1.00698(12) 0.012 Uani 1 1 d . . .
O3 O 0.78100(9) 0.82583(10) 0.88133(12) 0.012 Uani 1 1 d . . .
O4 O 0.68699(10) 0.74974(10) 0.92437(12) 0.014 Uani 1 1 d . . .
O5 O 0.71081(10) 0.54286(10) 1.21032(12) 0.018 Uani 1 1 d . . .
O6 O 0.72791(10) 0.63627(10) 1.25780(12) 0.015 Uani 1 1 d . . .
O7 O 0.50053(10) 0.62239(10) 0.54056(12) 0.016 Uani 1 1 d . . .
O8 O 0.57617(10) 0.60282(10) 0.58606(11) 0.016 Uani 1 1 d . . .
O9 O 0.44926(10) 0.28850(10) 1.38376(12) 0.017 Uani 1 1 d . . .
O10 O 0.35436(10) 0.26925(10) 1.34080(12) 0.015 Uani 1 1 d . . .
O11 O 0.50385(10) 0.88204(11) 0.71418(12) 0.018 Uani 1 1 d . . .
O12 O 0.58056(10) 0.97522(11) 0.66854(11) 0.017 Uani 1 1 d . . .
C1 C 0.89613(15) 0.69719(15) 0.99843(17) 0.013 Uani 1 1 d . . .
C2 C 0.79775(14) 0.69350(14) 0.93306(17) 0.012 Uani 1 1 d . . .
C3 C 0.75201(15) 0.58743(15) 0.93527(18) 0.014 Uani 1 1 d . . .
C4 C 0.84067(14) 0.58978(15) 0.99578(18) 0.014 Uani 1 1 d . . .
C5 C 0.78840(15) 0.63885(15) 1.05628(18) 0.015 Uani 1 1 d . . .
C6 C 0.85461(15) 0.64274(14) 0.87477(18) 0.015 Uani 1 1 d . . .
C7 C 0.56161(15) 0.53199(14) 1.26396(17) 0.011 Uani 1 1 d . . .
C8 C 0.51762(14) 0.54446(14) 1.38576(17) 0.012 Uani 1 1 d . . .
C9 C 0.41579(15) 0.49490(15) 1.32449(17) 0.014 Uani 1 1 d . . .
C10 C 0.45449(14) 0.47934(15) 1.20445(17) 0.012 Uani 1 1 d . . .
C11 C 0.46373(14) 0.43650(15) 1.32901(17) 0.011 Uani 1 1 d . . .
C12 C 0.50417(14) 0.58191(15) 1.26382(18) 0.013 Uani 1 1 d . . .
C13 C 0.74493(15) 0.91306(15) 0.66359(18) 0.014 Uani 1 1 d . . .
C14 C 0.63858(14) 0.86687(14) 0.66251(17) 0.011 Uani 1 1 d . . .
C15 C 0.63773(14) 0.76987(15) 0.59700(17) 0.012 Uani 1 1 d . . .
C16 C 0.74436(15) 0.82576(14) 0.60291(18) 0.012 Uani 1 1 d . . .
C17 C 0.68986(14) 0.81083(14) 0.72298(18) 0.012 Uani 1 1 d . . .
C18 C 0.69559(14) 0.87819(15) 0.54109(17) 0.011 Uani 1 1 d . . .
C19 C 1.05920(14) 0.87654(14) 1.09941(18) 0.012 Uani 1 1 d . . .
C20 C 1.09973(14) 0.92853(14) 1.07951(18) 0.012 Uani 1 1 d . . .
H1 H 1.1184 0.9333 1.0368 0.015 Uiso 1 1 calc R . .
C21 C 1.11280(14) 0.97271(15) 1.12103(18) 0.015 Uani 1 1 d . . .
H2 H 1.1404 1.0077 1.1073 0.018 Uiso 1 1 calc R . .
C22 C 1.08494(15) 0.96546(14) 1.18379(18) 0.013 Uani 1 1 d . . .
C23 C 1.04699(15) 0.91554(14) 1.20612(18) 0.014 Uani 1 1 d . . .
H3 H 1.0292 0.9114 1.2494 0.017 Uiso 1 1 calc R . .
C24 C 1.03408(15) 0.86973(14) 1.16478(18) 0.013 Uani 1 1 d . . .
C25 C 0.99211(15) 0.81784(15) 1.18885(18) 0.013 Uani 1 1 d . . .
H4 H 0.9724 0.8177 1.2288 0.016 Uiso 1 1 calc R . .
C26 C 0.93051(15) 0.72381(14) 1.19109(19) 0.015 Uani 1 1 d . . .
H5C H 0.9008 0.7103 1.1566 0.018 Uiso 1 1 calc R . .
H6D H 0.9186 0.7352 1.2329 0.018 Uiso 1 1 calc R . .
C27 C 0.94019(15) 0.67723(14) 1.21121(18) 0.014 Uani 1 1 d . . .
C28 C 0.95120(14) 0.65282(15) 1.14614(18) 0.014 Uani 1 1 d . . .
H7A H 0.9512 0.6194 1.1596 0.017 Uiso 1 1 calc R . .
H8B H 0.9214 0.6427 1.1124 0.017 Uiso 1 1 calc R . .
C29 C 1.03770(14) 0.67388(15) 1.10465(18) 0.014 Uani 1 1 d . . .
H9 H 1.0309 0.6422 1.1293 0.016 Uiso 1 1 calc R . .
C30 C 1.08607(14) 0.69974(14) 1.06262(18) 0.013 Uani 1 1 d . . .
C31 C 1.12145(15) 0.67893(14) 1.06630(18) 0.014 Uani 1 1 d . . .
H10 H 1.1148 0.6509 1.0984 0.017 Uiso 1 1 calc R . .
C32 C 1.16571(15) 0.69940(15) 1.02320(19) 0.015 Uani 1 1 d . . .
C33 C 1.17524(15) 0.73863(15) 0.97418(18) 0.016 Uani 1 1 d . . .
H11 H 1.2056 0.7516 0.9440 0.019 Uiso 1 1 calc R . .
C34 C 1.14037(15) 0.75874(15) 0.96948(18) 0.015 Uani 1 1 d . . .
H12 H 1.1468 0.7855 0.9355 0.018 Uiso 1 1 calc R . .
C35 C 1.09536(15) 0.74041(14) 1.01401(17) 0.011 Uani 1 1 d . . .
C36 C 0.88699(15) 0.63318(15) 1.2428(2) 0.020 Uani 1 1 d . . .
H13A H 0.8895 0.6007 1.2515 0.030 Uiso 1 1 calc R . .
H14B H 0.8573 0.6245 1.2103 0.030 Uiso 1 1 calc R . .
H15C H 0.8802 0.6462 1.2867 0.030 Uiso 1 1 calc R . .
C37 C 0.98676(15) 0.69625(15) 1.26296(18) 0.017 Uani 1 1 d . . .
H16A H 1.0191 0.7273 1.2436 0.025 Uiso 1 1 calc R . .
H17B H 0.9942 0.6668 1.2719 0.025 Uiso 1 1 calc R . .
H18C H 0.9769 0.7068 1.3066 0.025 Uiso 1 1 calc R . .
C38 C 0.80839(14) 0.86773(14) 0.83869(18) 0.011 Uani 1 1 d . . .
C39 C 0.82247(14) 0.91985(15) 0.86422(18) 0.014 Uani 1 1 d . . .
H19 H 0.8091 0.9233 0.9080 0.017 Uiso 1 1 calc R . .
C40 C 0.85554(14) 0.96543(15) 0.82570(18) 0.014 Uani 1 1 d . . .
H20 H 0.8646 1.0002 0.8426 0.017 Uiso 1 1 calc R . .
C41 C 0.87552(15) 0.96014(15) 0.76203(18) 0.015 Uani 1 1 d . . .
C42 C 0.86178(14) 0.91042(15) 0.73632(19) 0.016 Uani 1 1 d . . .
H21 H 0.8755 0.9076 0.6925 0.019 Uiso 1 1 calc R . .
C43 C 0.82748(14) 0.86321(14) 0.77390(18) 0.013 Uani 1 1 d . . .
C44 C 0.81726(14) 0.81161(15) 0.74601(18) 0.014 Uani 1 1 d . . .
H22 H 0.8368 0.8126 0.7055 0.017 Uiso 1 1 calc R . .
C45 C 0.78581(15) 0.71819(15) 0.74100(18) 0.015 Uani 1 1 d . . .
H23A H 0.8031 0.7054 0.7748 0.018 Uiso 1 1 calc R . .
H24B H 0.8088 0.7304 0.6988 0.018 Uiso 1 1 calc R . .
C46 C 0.73035(15) 0.67074(14) 0.72135(18) 0.013 Uani 1 1 d . . .
C47 C 0.69534(15) 0.64487(14) 0.78560(18) 0.015 Uani 1 1 d . . .
H25A H 0.6626 0.6109 0.7716 0.019 Uiso 1 1 calc R . .
H26B H 0.7158 0.6354 0.8189 0.019 Uiso 1 1 calc R . .
C48 C 0.62773(15) 0.66128(14) 0.82956(17) 0.013 Uani 1 1 d . . .
H27 H 0.6037 0.6274 0.8087 0.016 Uiso 1 1 calc R . .
C49 C 0.60395(14) 0.68745(14) 0.86833(17) 0.011 Uani 1 1 d . . .
C50 C 0.54756(14) 0.66668(15) 0.86296(18) 0.014 Uani 1 1 d . . .
H28 H 0.5266 0.6376 0.8321 0.016 Uiso 1 1 calc R . .
C51 C 0.52321(15) 0.68851(15) 0.90242(18) 0.015 Uani 1 1 d . . .
C52 C 0.55253(15) 0.73018(16) 0.94864(18) 0.018 Uani 1 1 d . . .
H29 H 0.5349 0.7448 0.9755 0.022 Uiso 1 1 calc R . .
C53 C 0.60748(15) 0.75056(15) 0.95563(18) 0.016 Uani 1 1 d . . .
H30 H 0.6274 0.7788 0.9880 0.020 Uiso 1 1 calc R . .
C54 C 0.63407(15) 0.73008(15) 0.91545(18) 0.014 Uani 1 1 d . . .
C55 C 0.74055(16) 0.62764(15) 0.6877(2) 0.021 Uani 1 1 d . . .
H31A H 0.7623 0.6425 0.6455 0.032 Uiso 1 1 calc R . .
H32B H 0.7059 0.5958 0.6756 0.032 Uiso 1 1 calc R . .
H33C H 0.7599 0.6172 0.7206 0.032 Uiso 1 1 calc R . .
C56 C 0.70103(15) 0.68903(15) 0.67047(19) 0.018 Uani 1 1 d . . .
H34A H 0.6952 0.7166 0.6928 0.028 Uiso 1 1 calc R . .
H35B H 0.6661 0.6579 0.6576 0.028 Uiso 1 1 calc R . .
H36C H 0.7231 0.7043 0.6286 0.028 Uiso 1 1 calc R . .
C57 C 0.72610(14) 0.51733(14) 1.16610(18) 0.014 Uani 1 1 d . . .
C58 C 0.76685(15) 0.50551(15) 1.1861(2) 0.017 Uani 1 1 d . . .
H37 H 0.7854 0.5191 1.2289 0.020 Uiso 1 1 calc R . .
C59 C 0.77987(15) 0.47485(15) 1.1445(2) 0.020 Uani 1 1 d . . .
H38 H 0.8077 0.4677 1.1580 0.024 Uiso 1 1 calc R . .
C60 C 0.75221(16) 0.45420(15) 1.0825(2) 0.020 Uani 1 1 d . . .
C61 C 0.71392(16) 0.46581(15) 1.05934(19) 0.018 Uani 1 1 d . . .
H39 H 0.6962 0.4518 1.0162 0.022 Uiso 1 1 calc R . .
C62 C 0.70108(15) 0.49881(15) 1.10028(18) 0.015 Uani 1 1 d . . .
C63 C 0.65889(15) 0.50843(15) 1.07531(19) 0.016 Uani 1 1 d . . .
H40 H 0.6394 0.4888 1.0353 0.020 Uiso 1 1 calc R . .
C64 C 0.59734(14) 0.54116(15) 1.07298(18) 0.015 Uani 1 1 d . . .
H41A H 0.5675 0.5248 1.1073 0.018 Uiso 1 1 calc R . .
H42B H 0.5856 0.5180 1.0309 0.018 Uiso 1 1 calc R . .
C65 C 0.60723(15) 0.59713(15) 1.05349(19) 0.016 Uani 1 1 d . . .
C66 C 0.61730(15) 0.63265(15) 1.11785(19) 0.017 Uani 1 1 d . . .
H43A H 0.6174 0.6661 1.1038 0.021 Uiso 1 1 calc R . .
H44B H 0.5873 0.6131 1.1513 0.021 Uiso 1 1 calc R . .
C67 C 0.70328(15) 0.69799(15) 1.16157(19) 0.019 Uani 1 1 d . . .
H45 H 0.6955 0.7229 1.1390 0.023 Uiso 1 1 calc R . .
C68 C 0.75220(15) 0.72050(15) 1.20257(19) 0.016 Uani 1 1 d . . .
C69 C 0.78826(15) 0.77649(15) 1.19778(18) 0.016 Uani 1 1 d . . .
H46 H 0.7819 0.7978 1.1653 0.019 Uiso 1 1 calc R . .
C70 C 0.83275(15) 0.80006(15) 1.24036(19) 0.017 Uani 1 1 d . . .
C71 C 0.84262(15) 0.76978(15) 1.28911(19) 0.016 Uani 1 1 d . . .
H47 H 0.8736 0.7867 1.3182 0.019 Uiso 1 1 calc R . .
C72 C 0.80707(15) 0.71524(15) 1.29466(18) 0.015 Uani 1 1 d . . .
H48 H 0.8134 0.6948 1.3285 0.018 Uiso 1 1 calc R . .
C73 C 0.76157(15) 0.68921(14) 1.25117(18) 0.013 Uani 1 1 d . . .
C74 C 0.55335(15) 0.58785(16) 1.0216(2) 0.021 Uani 1 1 d . . .
H49A H 0.5456 0.5666 0.9788 0.031 Uiso 1 1 calc R . .
H50B H 0.5564 0.6228 1.0108 0.031 Uiso 1 1 calc R . .
H51C H 0.5239 0.5683 1.0550 0.031 Uiso 1 1 calc R . .
C75 C 0.65364(15) 0.62550(16) 1.00130(19) 0.021 Uani 1 1 d . . .
H52A H 0.6865 0.6279 1.0207 0.031 Uiso 1 1 calc R . .
H53B H 0.6600 0.6620 0.9919 0.031 Uiso 1 1 calc R . .
H54C H 0.6441 0.6048 0.9579 0.031 Uiso 1 1 calc R . .
C76 C 0.45966(15) 0.60725(14) 0.49729(17) 0.013 Uani 1 1 d . . .
C77 C 0.40703(15) 0.56793(15) 0.51842(19) 0.017 Uani 1 1 d . . .
H55 H 0.4021 0.5500 0.5617 0.020 Uiso 1 1 calc R . .
C78 C 0.36315(16) 0.55536(16) 0.4775(2) 0.021 Uani 1 1 d . . .
H56 H 0.3281 0.5282 0.4920 0.025 Uiso 1 1 calc R . .
C79 C 0.36951(16) 0.58204(16) 0.41468(19) 0.019 Uani 1 1 d . . .
C80 C 0.41934(15) 0.61918(15) 0.39131(19) 0.019 Uani 1 1 d . . .
H57 H 0.4233 0.6367 0.3479 0.022 Uiso 1 1 calc R . .
C81 C 0.46521(15) 0.63157(15) 0.43182(18) 0.016 Uani 1 1 d . . .
C82 C 0.51760(15) 0.67378(14) 0.40623(17) 0.015 Uani 1 1 d . . .
H58 H 0.5173 0.6930 0.3660 0.018 Uiso 1 1 calc R . .
C83 C 0.61169(15) 0.73594(15) 0.40358(18) 0.015 Uani 1 1 d . . .
H59A H 0.6252 0.7655 0.4383 0.018 Uiso 1 1 calc R . .
H60B H 0.6002 0.7480 0.3619 0.018 Uiso 1 1 calc R . .
C84 C 0.65788(15) 0.72620(14) 0.38333(18) 0.015 Uani 1 1 d . . .
C85 C 0.68277(15) 0.71565(14) 0.44729(18) 0.015 Uani 1 1 d . . .
H61A H 0.7163 0.7160 0.4332 0.019 Uiso 1 1 calc R . .
H62B H 0.6930 0.7455 0.4810 0.019 Uiso 1 1 calc R . .
C86 C 0.66327(16) 0.62985(15) 0.48890(17) 0.017 Uani 1 1 d . . .
H63 H 0.6952 0.6375 0.4643 0.020 Uiso 1 1 calc R . .
C87 C 0.63798(16) 0.58098(15) 0.53038(18) 0.018 Uani 1 1 d . . .
C88 C 0.65983(17) 0.54662(16) 0.52596(19) 0.022 Uani 1 1 d . . .
H64 H 0.6881 0.5541 0.4939 0.026 Uiso 1 1 calc R . .
C89 C 0.63978(17) 0.50185(15) 0.56864(18) 0.020 Uani 1 1 d . . .
C90 C 0.59946(16) 0.49102(16) 0.61629(19) 0.023 Uani 1 1 d . . .
H65 H 0.5863 0.4602 0.6456 0.027 Uiso 1 1 calc R . .
C91 C 0.57831(16) 0.52481(15) 0.62147(19) 0.021 Uani 1 1 d . . .
H66 H 0.5508 0.5172 0.6548 0.025 Uiso 1 1 calc R . .
C92 C 0.59646(16) 0.57042(15) 0.57843(17) 0.016 Uani 1 1 d . . .
C93 C 0.70191(16) 0.77975(15) 0.3510(2) 0.023 Uani 1 1 d . . .
H67A H 0.6877 0.7876 0.3089 0.034 Uiso 1 1 calc R . .
H68B H 0.7335 0.7765 0.3390 0.034 Uiso 1 1 calc R . .
H69C H 0.7125 0.8092 0.3846 0.034 Uiso 1 1 calc R . .
C94 C 0.63938(16) 0.67973(15) 0.33133(18) 0.020 Uani 1 1 d . . .
H70A H 0.6096 0.6467 0.3515 0.030 Uiso 1 1 calc R . .
H71B H 0.6696 0.6739 0.3206 0.030 Uiso 1 1 calc R . .
H72C H 0.6270 0.6888 0.2885 0.030 Uiso 1 1 calc R . .
C95 C 0.47658(15) 0.27413(15) 1.42564(18) 0.014 Uani 1 1 d . . .
C96 C 0.49043(15) 0.23584(15) 1.4017(2) 0.019 Uani 1 1 d . . .
H73 H 0.4766 0.2181 1.3585 0.023 Uiso 1 1 calc R . .
C97 C 0.52377(15) 0.22404(15) 1.4403(2) 0.021 Uani 1 1 d . . .
H74 H 0.5335 0.1988 1.4233 0.025 Uiso 1 1 calc R . .
C98 C 0.54315(15) 0.24912(16) 1.50434(19) 0.018 Uani 1 1 d . . .
C99 C 0.52939(15) 0.28523(16) 1.5299(2) 0.019 Uani 1 1 d . . .
H75 H 0.5429 0.3019 1.5738 0.023 Uiso 1 1 calc R . .
C100 C 0.49518(15) 0.29778(15) 1.49135(19) 0.017 Uani 1 1 d . . .
C101 C 0.48489(15) 0.33897(15) 1.51874(18) 0.014 Uani 1 1 d . . .
H76 H 0.5040 0.3573 1.5596 0.017 Uiso 1 1 calc R . .
C102 C 0.45397(15) 0.40140(15) 1.52308(19) 0.018 Uani 1 1 d . . .
H77A H 0.4709 0.4314 1.4891 0.022 Uiso 1 1 calc R . .
H78B H 0.4772 0.4123 1.5650 0.022 Uiso 1 1 calc R . .
C103 C 0.39836(15) 0.39303(15) 1.54323(18) 0.016 Uani 1 1 d . . .
C104 C 0.36268(15) 0.38335(15) 1.47885(19) 0.018 Uani 1 1 d . . .
H79C H 0.3298 0.3843 1.4931 0.021 Uiso 1 1 calc R . .
H80D H 0.3827 0.4131 1.4453 0.021 Uiso 1 1 calc R . .
C105 C 0.29527(16) 0.29853(15) 1.43624(19) 0.020 Uani 1 1 d . . .
H81 H 0.2713 0.3077 1.4587 0.025 Uiso 1 1 calc R . .
C106 C 0.27125(15) 0.24915(15) 1.39669(18) 0.014 Uani 1 1 d . . .
C107 C 0.21503(15) 0.21508(15) 1.40195(18) 0.016 Uani 1 1 d . . .
H82 H 0.1944 0.2237 1.4327 0.020 Uiso 1 1 calc R . .
C108 C 0.19027(14) 0.16902(15) 1.36187(18) 0.014 Uani 1 1 d . . .
C109 C 0.21932(15) 0.15649(15) 1.31436(18) 0.016 Uani 1 1 d . . .
H83 H 0.2013 0.1249 1.2864 0.019 Uiso 1 1 calc R . .
C110 C 0.27404(15) 0.19020(15) 1.30840(18) 0.016 Uani 1 1 d . . .
H84 H 0.2938 0.1817 1.2759 0.019 Uiso 1 1 calc R . .
C111 C 0.30163(15) 0.23716(15) 1.34936(18) 0.016 Uani 1 1 d . . .
C112 C 0.40835(16) 0.44633(15) 1.5762(2) 0.022 Uani 1 1 d . . .
H85A H 0.3736 0.4435 1.5879 0.033 Uiso 1 1 calc R . .
H86B H 0.4278 0.4760 1.5431 0.033 Uiso 1 1 calc R . .
H87C H 0.4300 0.4535 1.6186 0.033 Uiso 1 1 calc R . .
C113 C 0.36941(17) 0.34595(16) 1.5941(2) 0.022 Uani 1 1 d . . .
H88D H 0.3642 0.3126 1.5722 0.034 Uiso 1 1 calc R . .
H89E H 0.3342 0.3417 1.6063 0.034 Uiso 1 1 calc R . .
H90F H 0.3913 0.3533 1.6362 0.034 Uiso 1 1 calc R . .
C114 C 0.46282(15) 0.85525(15) 0.75694(17) 0.014 Uani 1 1 d . . .
C115 C 0.41050(16) 0.84261(15) 0.73463(19) 0.018 Uani 1 1 d . . .
H91 H 0.4065 0.8568 0.6917 0.022 Uiso 1 1 calc R . .
C116 C 0.36569(16) 0.81046(15) 0.7735(2) 0.021 Uani 1 1 d . . .
H92 H 0.3309 0.8022 0.7575 0.025 Uiso 1 1 calc R . .
C117 C 0.37133(16) 0.78977(15) 0.83683(19) 0.018 Uani 1 1 d . . .
C118 C 0.42132(15) 0.80262(15) 0.86183(18) 0.016 Uani 1 1 d . . .
H93 H 0.4245 0.7887 0.9054 0.020 Uiso 1 1 calc R . .
C119 C 0.46812(15) 0.83657(15) 0.82267(18) 0.015 Uani 1 1 d . . .
C120 C 0.51944(15) 0.84633(15) 0.84944(17) 0.014 Uani 1 1 d . . .
H94 H 0.5188 0.8267 0.8897 0.017 Uiso 1 1 calc R . .
C121 C 0.61322(15) 0.87840(15) 0.85374(18) 0.016 Uani 1 1 d . . .
H95A H 0.6261 0.8610 0.8202 0.020 Uiso 1 1 calc R . .
H96B H 0.6012 0.8557 0.8962 0.020 Uiso 1 1 calc R . .
C122 C 0.66071(15) 0.93436(16) 0.87289(18) 0.017 Uani 1 1 d . . .
C123 C 0.68605(15) 0.96925(16) 0.80821(18) 0.017 Uani 1 1 d . . .
H97C H 0.7199 1.0023 0.8219 0.020 Uiso 1 1 calc R . .
H98D H 0.6957 0.9490 0.7749 0.020 Uiso 1 1 calc R . .
C124 C 0.66811(16) 1.03613(16) 0.76408(17) 0.016 Uani 1 1 d . . .
H99 H 0.7016 1.0607 0.7854 0.019 Uiso 1 1 calc R . .
C125 C 0.64135(15) 1.05900(16) 0.72416(17) 0.016 Uani 1 1 d . . .
C126 C 0.66158(17) 1.11509(16) 0.72960(19) 0.022 Uani 1 1 d . . .
H100 H 0.6904 1.1364 0.7607 0.026 Uiso 1 1 calc R . .
C127 C 0.63899(17) 1.13860(17) 0.68919(19) 0.023 Uani 1 1 d . . .
C128 C 0.59835(17) 1.10872(17) 0.64176(19) 0.025 Uani 1 1 d . . .
H101 H 0.5837 1.1259 0.6140 0.029 Uiso 1 1 calc R . .
C129 C 0.57923(16) 1.05433(17) 0.63487(19) 0.022 Uani 1 1 d . . .
H102 H 0.5520 1.0342 0.6014 0.027 Uiso 1 1 calc R . .
C130 C 0.59943(16) 1.02783(16) 0.67684(18) 0.017 Uani 1 1 d . . .
C131 C 0.70379(16) 0.92445(17) 0.90589(19) 0.022 Uani 1 1 d . . .
H103 H 0.7348 0.9591 0.9202 0.032 Uiso 1 1 calc R . .
H104 H 0.7156 0.9069 0.8720 0.032 Uiso 1 1 calc R . .
H105 H 0.6885 0.9011 0.9467 0.032 Uiso 1 1 calc R . .
C132 C 0.64239(16) 0.96327(17) 0.92398(18) 0.020 Uani 1 1 d . . .
H106 H 0.6733 0.9985 0.9365 0.030 Uiso 1 1 calc R . .
H107 H 0.6277 0.9412 0.9660 0.030 Uiso 1 1 calc R . .
H108 H 0.6144 0.9686 0.9021 0.030 Uiso 1 1 calc R . .
N34 N 0.12784(12) 0.06207(12) 0.62581(14) 0.013 Uani 1 1 d . . .
C133 C 0.16574(16) 0.11578(15) 0.59154(18) 0.019 Uani 1 1 d . . .
H109 H 0.1445 0.1329 0.5771 0.023 Uiso 1 1 calc R . .
H110 H 0.1924 0.1397 0.6266 0.023 Uiso 1 1 calc R . .
C134 C 0.19605(16) 0.11273(18) 0.5290(2) 0.027 Uani 1 1 d . . .
H111 H 0.2150 0.0933 0.5415 0.040 Uiso 1 1 calc R . .
H112 H 0.2224 0.1494 0.5137 0.040 Uiso 1 1 calc R . .
H113 H 0.1705 0.0936 0.4912 0.040 Uiso 1 1 calc R . .
C135 C 0.08779(15) 0.02158(15) 0.57475(18) 0.015 Uani 1 1 d . . .
H114 H 0.0663 -0.0134 0.5991 0.017 Uiso 1 1 calc R . .
H115 H 0.1082 0.0160 0.5372 0.017 Uiso 1 1 calc R . .
C136 C 0.04864(16) 0.03709(16) 0.5413(2) 0.022 Uani 1 1 d . . .
H116 H 0.0238 0.0366 0.5768 0.032 Uiso 1 1 calc R . .
H117 H 0.0280 0.0111 0.5046 0.032 Uiso 1 1 calc R . .
H118 H 0.0692 0.0734 0.5213 0.032 Uiso 1 1 calc R . .
C137 C 0.09986(16) 0.07550(15) 0.68266(19) 0.019 Uani 1 1 d . . .
H119 H 0.0815 0.0935 0.6612 0.023 Uiso 1 1 calc R . .
H120 H 0.1277 0.1017 0.7148 0.023 Uiso 1 1 calc R . .
C138 C 0.05863(16) 0.02762(16) 0.7249(2) 0.022 Uani 1 1 d . . .
H121 H 0.0297 0.0021 0.6941 0.033 Uiso 1 1 calc R . .
H122 H 0.0433 0.0403 0.7609 0.033 Uiso 1 1 calc R . .
H123 H 0.0763 0.0095 0.7468 0.033 Uiso 1 1 calc R . .
C139 C 0.15916(15) 0.03630(15) 0.65659(18) 0.015 Uani 1 1 d . . .
H124 H 0.1327 -0.0003 0.6735 0.018 Uiso 1 1 calc R . .
H125 H 0.1802 0.0320 0.6188 0.018 Uiso 1 1 calc R . .
C140 C 0.19750(16) 0.06697(16) 0.71568(19) 0.022 Uani 1 1 d . . .
H126 H 0.2202 0.1050 0.7025 0.033 Uiso 1 1 calc R . .
H127 H 0.2205 0.0513 0.7253 0.033 Uiso 1 1 calc R . .
H128 H 0.1766 0.0644 0.7574 0.033 Uiso 1 1 calc R . .
N35 N 0.26965(13) 0.53903(12) 0.96713(17) 0.020 Uani 1 1 d . . .
C141 C 0.29432(18) 0.50671(17) 0.9369(2) 0.028 Uani 1 1 d . . .
H129 H 0.3313 0.5325 0.9203 0.033 Uiso 1 1 calc R . .
H130 H 0.2978 0.4852 0.9749 0.033 Uiso 1 1 calc R . .
C142 C 0.2635(2) 0.46911(18) 0.8781(2) 0.039 Uani 1 1 d . . .
H131 H 0.2261 0.4448 0.8926 0.058 Uiso 1 1 calc R . .
H132 H 0.2805 0.4478 0.8656 0.058 Uiso 1 1 calc R . .
H133 H 0.2638 0.4902 0.8377 0.058 Uiso 1 1 calc R . .
C143 C 0.21566(17) 0.50212(17) 1.0021(2) 0.032 Uani 1 1 d . . .
H134 H 0.1996 0.5243 1.0166 0.039 Uiso 1 1 calc R . .
H135 H 0.1911 0.4758 0.9671 0.039 Uiso 1 1 calc R . .
C144 C 0.2176(2) 0.47103(19) 1.0648(2) 0.049 Uani 1 1 d . . .
H136 H 0.2353 0.4504 1.0520 0.074 Uiso 1 1 calc R . .
H137 H 0.1807 0.4461 1.0807 0.074 Uiso 1 1 calc R . .
H138 H 0.2380 0.4964 1.1022 0.074 Uiso 1 1 calc R . .
C145 C 0.31077(15) 0.57710(15) 1.01934(19) 0.018 Uani 1 1 d . . .
H139 H 0.3460 0.5982 0.9955 0.022 Uiso 1 1 calc R . .
H140 H 0.3152 0.5553 1.0561 0.022 Uiso 1 1 calc R . .
C146 C 0.29670(17) 0.61627(16) 1.0537(2) 0.024 Uani 1 1 d . . .
H141 H 0.2977 0.6418 1.0189 0.037 Uiso 1 1 calc R . .
H142 H 0.3230 0.6361 1.0905 0.037 Uiso 1 1 calc R . .
H143 H 0.2604 0.5962 1.0738 0.037 Uiso 1 1 calc R . .
C147 C 0.25907(16) 0.56909(17) 0.9115(2) 0.024 Uani 1 1 d . . .
H144 H 0.2423 0.5886 0.9332 0.029 Uiso 1 1 calc R . .
H145 H 0.2324 0.5424 0.8785 0.029 Uiso 1 1 calc R . .
C148 C 0.30819(17) 0.60946(17) 0.8704(2) 0.026 Uani 1 1 d . . .
H146 H 0.3334 0.6384 0.9014 0.040 Uiso 1 1 calc R . .
H147 H 0.2968 0.6250 0.8331 0.040 Uiso 1 1 calc R . .
H148 H 0.3262 0.5911 0.8501 0.040 Uiso 1 1 calc R . .
N36 N 0.79437(12) 0.39916(13) 0.63344(17) 0.019 Uani 1 1 d . . .
C149 C 0.83111(17) 0.38128(19) 0.6676(2) 0.032 Uani 1 1 d . . .
H149 H 0.8085 0.3433 0.6829 0.038 Uiso 1 1 calc R . .
H150 H 0.8565 0.3820 0.6319 0.038 Uiso 1 1 calc R . .
C150 C 0.86379(18) 0.4143(2) 0.7292(2) 0.048 Uani 1 1 d . . .
H151 H 0.8827 0.4528 0.7168 0.072 Uiso 1 1 calc R . .
H152 H 0.8902 0.4035 0.7420 0.072 Uiso 1 1 calc R . .
H153 H 0.8396 0.4081 0.7686 0.072 Uiso 1 1 calc R . .
C151 C 0.82696(17) 0.45535(16) 0.6022(2) 0.028 Uani 1 1 d . . .
H154 H 0.8014 0.4670 0.5863 0.034 Uiso 1 1 calc R . .
H155 H 0.8494 0.4805 0.6395 0.034 Uiso 1 1 calc R . .
C152 C 0.86317(18) 0.4612(2) 0.5427(2) 0.045 Uani 1 1 d . . .
H156 H 0.8897 0.4512 0.5579 0.067 Uiso 1 1 calc R . .
H157 H 0.8820 0.4989 0.5267 0.067 Uiso 1 1 calc R . .
H158 H 0.8415 0.4375 0.5045 0.067 Uiso 1 1 calc R . .
C153 C 0.76275(18) 0.35766(16) 0.5787(2) 0.025 Uani 1 1 d . . .
H159 H 0.7433 0.3217 0.6012 0.030 Uiso 1 1 calc R . .
H160 H 0.7886 0.3568 0.5450 0.030 Uiso 1 1 calc R . .
C154 C 0.72210(19) 0.36666(17) 0.5388(2) 0.034 Uani 1 1 d . . .
H161 H 0.6939 0.3635 0.5706 0.050 Uiso 1 1 calc R . .
H162 H 0.7057 0.3394 0.5020 0.050 Uiso 1 1 calc R . .
H163 H 0.7405 0.4028 0.5180 0.050 Uiso 1 1 calc R . .
C155 C 0.75782(17) 0.40286(17) 0.6867(2) 0.025 Uani 1 1 d . . .
H164 H 0.7367 0.4174 0.6637 0.030 Uiso 1 1 calc R . .
H165 H 0.7806 0.4292 0.7227 0.030 Uiso 1 1 calc R . .
C156 C 0.71843(18) 0.35005(18) 0.7227(2) 0.030 Uani 1 1 d . . .
H166 H 0.6920 0.3253 0.6888 0.045 Uiso 1 1 calc R . .
H167 H 0.6996 0.3574 0.7601 0.045 Uiso 1 1 calc R . .
H168 H 0.7384 0.3335 0.7424 0.045 Uiso 1 1 calc R . .
O13 O 0.39637(14) 0.26493(15) 0.20949(14) 0.041 Uani 1 1 d . . .
H169 H 0.3858 0.2711 0.2474 0.062 Uiso 1 1 calc R . .
C157 C 0.4176(2) 0.2312(2) 0.2210(2) 0.047 Uani 1 1 d . . .
H170 H 0.4529 0.2463 0.1982 0.071 Uiso 1 1 calc R . .
H171 H 0.3930 0.1953 0.2018 0.071 Uiso 1 1 calc R . .
H172 H 0.4218 0.2282 0.2711 0.071 Uiso 1 1 calc R . .
O14 O 0.06908(15) 0.47235(13) 0.04961(14) 0.047 Uani 1 1 d . . .
H173 H 0.0593 0.4560 0.0114 0.070 Uiso 1 1 calc R . .
C158 C 0.0955(2) 0.52763(19) 0.0379(2) 0.040 Uani 1 1 d . . .
H174 H 0.0698 0.5407 0.0433 0.060 Uiso 1 1 calc R . .
H175 H 0.1103 0.5353 -0.0093 0.060 Uiso 1 1 calc R . .
H176 H 0.1249 0.5459 0.0717 0.060 Uiso 1 1 calc R . .
O15 O 0.06857(14) 0.60305(12) 0.20738(13) 0.034 Uani 1 1 d . . .
H177 H 0.0584 0.6094 0.2455 0.051 Uiso 1 1 calc R . .
C159 C 0.0813(2) 0.56177(19) 0.2166(2) 0.036 Uani 1 1 d . . .
H178 H 0.1178 0.5740 0.1989 0.054 Uiso 1 1 calc R . .
H179 H 0.0553 0.5294 0.1911 0.054 Uiso 1 1 calc R . .
H180 H 0.0798 0.5532 0.2662 0.054 Uiso 1 1 calc R . .
O16 O 0.93312(12) 0.75213(14) 0.37350(16) 0.041 Uani 1 1 d . . .
H181 H 0.9650 0.7763 0.3650 0.062 Uiso 1 1 calc R . .
C160 C 0.9221(2) 0.7539(2) 0.4419(2) 0.051 Uani 1 1 d . . .
H182 H 0.9555 0.7678 0.4691 0.077 Uiso 1 1 calc R . .
H183 H 0.8959 0.7175 0.4580 0.077 Uiso 1 1 calc R . .
H184 H 0.9071 0.7779 0.4481 0.077 Uiso 1 1 calc R . .
O17 O 0.83329(14) 0.75953(15) 0.56136(18) 0.045 Uani 1 1 d . . .
H185 H 0.8226 0.7821 0.5636 0.068 Uiso 1 1 calc R . .
C161 C 0.8031(2) 0.7212(2) 0.5172(3) 0.055 Uani 1 1 d . . .
H186 H 0.8121 0.6923 0.5195 0.083 Uiso 1 1 calc R . .
H187 H 0.8098 0.7362 0.4699 0.083 Uiso 1 1 calc R . .
H188 H 0.7649 0.7066 0.5290 0.083 Uiso 1 1 calc R . .
O18 O 0.59917(13) 0.51428(16) 0.89226(17) 0.051 Uani 1 1 d . . .
H189 H 0.6315 0.5234 0.9005 0.076 Uiso 1 1 calc R . .
C162 C 0.5879(2) 0.5003(2) 0.8235(3) 0.048 Uani 1 1 d . . .
H190 H 0.5631 0.5119 0.8061 0.072 Uiso 1 1 calc R . .
H191 H 0.5711 0.4610 0.8188 0.072 Uiso 1 1 calc R . .
H192 H 0.6216 0.5179 0.7966 0.072 Uiso 1 1 calc R . .
O19 O 0.74067(13) 0.93222(14) 0.21183(14) 0.036 Uani 1 1 d . . .
H193 H 0.7321 0.9400 0.2501 0.053 Uiso 1 1 calc R . .
C163 C 0.76555(19) 0.90165(18) 0.2234(2) 0.031 Uani 1 1 d . . .
H194 H 0.7954 0.9125 0.1903 0.047 Uiso 1 1 calc R . .
H195 H 0.7391 0.8632 0.2170 0.047 Uiso 1 1 calc R . .
H196 H 0.7797 0.9077 0.2710 0.047 Uiso 1 1 calc R . .
O20 O 0.72994(13) 0.79546(11) 0.05454(14) 0.031 Uani 1 1 d . . .
H197 H 0.7170 0.7781 0.0175 0.047 Uiso 1 1 calc R . .
C164 C 0.74508(19) 0.85016(16) 0.0442(2) 0.031 Uani 1 1 d . . .
H198 H 0.7170 0.8568 0.0631 0.046 Uiso 1 1 calc R . .
H199 H 0.7493 0.8583 -0.0058 0.046 Uiso 1 1 calc R . .
H200 H 0.7794 0.8734 0.0680 0.046 Uiso 1 1 calc R . .
O21 O 0.40780(13) 0.13947(12) 0.05186(14) 0.036 Uani 1 1 d . . .
H201 H 0.3943 0.1227 0.0146 0.053 Uiso 1 1 calc R . .
C165 C 0.4261(2) 0.1942(2) 0.0420(2) 0.049 Uani 1 1 d . . .
H202 H 0.3971 0.2018 0.0532 0.074 Uiso 1 1 calc R . .
H203 H 0.4371 0.2038 -0.0066 0.074 Uiso 1 1 calc R . .
H204 H 0.4572 0.2156 0.0725 0.074 Uiso 1 1 calc R . .
O22 O 0.90713(14) 0.50068(14) 0.03837(17) 0.041 Uani 1 1 d . . .
H205 H 0.8863 0.5133 0.0351 0.062 Uiso 1 1 calc R . .
C166 C 0.9475(2) 0.5311(2) 0.0821(3) 0.051 Uani 1 1 d . . .
H206 H 0.9641 0.5692 0.0683 0.076 Uiso 1 1 calc R . .
H207 H 0.9747 0.5198 0.0804 0.076 Uiso 1 1 calc R . .
H208 H 0.9333 0.5267 0.1295 0.076 Uiso 1 1 calc R . .
O23A O 0.57700(19) 0.84014(18) 0.03192(17) 0.056 Uani 0.50 1 d P A 1
H209 H 0.5569 0.8534 0.0254 0.084 Uiso 0.50 1 calc PR A 1
C167 C 0.5795(4) 0.8315(3) 0.1024(4) 0.027 Uani 0.50 1 d P A 1
H210 H 0.6157 0.8380 0.1140 0.040 Uiso 0.50 1 calc PR A 1
H211 H 0.5525 0.7940 0.1139 0.040 Uiso 0.50 1 calc PR A 1
H212 H 0.5720 0.8562 0.1290 0.040 Uiso 0.50 1 calc PR A 1
O23B O 0.57700(19) 0.84014(18) 0.03192(17) 0.056 Uani 0.50 1 d P B 2
H213 H 0.5619 0.8067 0.0390 0.084 Uiso 0.50 1 calc PR B 2
C168 C 0.6087(4) 0.8629(4) 0.0752(5) 0.045 Uani 0.50 1 d P B 2
H214 H 0.6263 0.9019 0.0670 0.067 Uiso 0.50 1 calc PR B 2
H215 H 0.6360 0.8516 0.0746 0.067 Uiso 0.50 1 calc PR B 2
H216 H 0.5907 0.8544 0.1206 0.067 Uiso 0.50 1 calc PR B 2
O24A O 0.57694(15) 0.73526(13) 0.22038(16) 0.045 Uani 0.50 1 d P C 1
H217 H 0.5596 0.7013 0.2221 0.068 Uiso 0.50 1 calc PR C 1
C169 C 0.6178(4) 0.7509(4) 0.1790(4) 0.030 Uani 0.50 1 d P C 1
H218 H 0.6403 0.7904 0.1808 0.045 Uiso 0.50 1 calc PR C 1
H219 H 0.6049 0.7396 0.1313 0.045 Uiso 0.50 1 calc PR C 1
H220 H 0.6393 0.7345 0.1935 0.045 Uiso 0.50 1 calc PR C 1
O24B O 0.57694(15) 0.73526(13) 0.22038(16) 0.045 Uani 0.50 1 d P D 2
H221 H 0.6015 0.7630 0.2400 0.068 Uiso 0.50 1 calc PR D 2
C170 C 0.5793(4) 0.7438(4) 0.1495(4) 0.041 Uani 0.50 1 d P D 2
H222 H 0.5576 0.7604 0.1373 0.061 Uiso 0.50 1 calc PR D 2
H223 H 0.5651 0.7091 0.1252 0.061 Uiso 0.50 1 calc PR D 2
H224 H 0.6170 0.7678 0.1356 0.061 Uiso 0.50 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
O1 Mn1 O2 88.49(10) . .
O1 Mn1 N2 173.92(12) . .
O2 Mn1 N2 89.23(11) . .
O1 Mn1 N1 90.14(11) . .
O2 Mn1 N1 177.26(12) . .
N2 Mn1 N1 91.90(12) . .
O1 Mn1 N16 97.26(11) . .
O2 Mn1 N16 95.49(10) . .
N2 Mn1 N16 88.57(11) . .
N1 Mn1 N16 87.04(11) . .
O1 Mn1 N33 87.49(10) . .
O2 Mn1 N33 90.61(10) . .
N2 Mn1 N33 86.91(11) . .
N1 Mn1 N33 86.95(11) . .
N16 Mn1 N33 172.35(10) . .
O3 Mn2 O4 87.57(10) . .
O3 Mn2 N4 175.31(12) . .
O4 Mn2 N4 88.80(11) . .
O3 Mn2 N3 90.75(11) . .
O4 Mn2 N3 176.48(12) . .
N4 Mn2 N3 92.72(12) . .
O3 Mn2 N17 94.59(11) . .
O4 Mn2 N17 96.56(10) . .
N4 Mn2 N17 88.77(11) . .
N3 Mn2 N17 86.65(11) . .
O3 Mn2 N32 88.16(10) . .
O4 Mn2 N32 91.13(10) . .
N4 Mn2 N32 88.94(11) . .
N3 Mn2 N32 85.73(11) . .
N17 Mn2 N32 171.93(10) . .
O5 Mn3 O6 88.06(11) . .
O5 Mn3 N6 173.80(12) . .
O6 Mn3 N6 88.99(11) . .
O5 Mn3 N5 90.53(12) . .
O6 Mn3 N5 177.69(12) . .
N6 Mn3 N5 92.23(12) . .
O5 Mn3 N22 97.07(11) . .
O6 Mn3 N22 95.14(11) . .
N6 Mn3 N22 88.63(11) . .
N5 Mn3 N22 86.85(11) . .
O5 Mn3 N20 87.38(11) . .
O6 Mn3 N20 91.41(11) . .
N6 Mn3 N20 87.25(11) . .
N5 Mn3 N20 86.70(11) . .
N22 Mn3 N20 172.20(10) . .
O7 Mn4 O8 88.57(11) . .
O7 Mn4 N8 174.81(12) . .
O8 Mn4 N8 89.16(12) . .
O7 Mn4 N7 90.05(12) . .
O8 Mn4 N7 176.60(12) . .
N8 Mn4 N7 91.97(12) . .
O7 Mn4 N30 96.32(11) . .
O8 Mn4 N30 96.19(10) . .
N8 Mn4 N30 88.56(11) . .
N7 Mn4 N30 87.06(11) . .
O7 Mn4 N23 87.68(10) . 1_554
O8 Mn4 N23 90.23(10) . 1_554
N8 Mn4 N23 87.67(11) . 1_554
N7 Mn4 N23 86.60(11) . 1_554
N30 Mn4 N23 172.51(10) . 1_554
O9 Mn5 O10 87.94(11) . .
O9 Mn5 N10 175.42(12) . .
O10 Mn5 N10 89.13(12) . .
O9 Mn5 N9 90.24(12) . .
O10 Mn5 N9 175.86(12) . .
N10 Mn5 N9 92.46(12) . .
O9 Mn5 N26 94.82(11) . .
O10 Mn5 N26 96.96(11) . .
N10 Mn5 N26 89.02(12) . .
N9 Mn5 N26 86.89(11) . .
O9 Mn5 N21 88.00(11) . .
O10 Mn5 N21 90.26(10) . .
N10 Mn5 N21 88.49(12) . .
N9 Mn5 N21 85.97(11) . .
N26 Mn5 N21 172.33(11) . .
O11 Mn6 O12 87.56(11) . .
O11 Mn6 N12 174.34(12) . .
O12 Mn6 N12 88.85(12) . .
O11 Mn6 N11 90.75(12) . .
O12 Mn6 N11 177.22(12) . .
N12 Mn6 N11 92.66(12) . .
O11 Mn6 N29 95.79(11) . .
O12 Mn6 N29 95.75(10) . .
N12 Mn6 N29 88.92(11) . .
N11 Mn6 N29 86.61(11) . .
O11 Mn6 N25 87.50(11) . .
O12 Mn6 N25 91.58(10) . .
N12 Mn6 N25 88.23(11) . .
N11 Mn6 N25 86.14(11) . .
N29 Mn6 N25 172.08(10) . .
C3 Fe1 C4 90.54(15) . .
C3 Fe1 C5 86.06(15) . .
C4 Fe1 C5 89.84(15) . .
C3 Fe1 C6 91.13(15) . .
C4 Fe1 C6 86.89(15) . .
C5 Fe1 C6 175.67(15) . .
C3 Fe1 C1 175.83(15) . .
C4 Fe1 C1 85.29(15) . .
C5 Fe1 C1 93.98(14) . .
C6 Fe1 C1 88.58(14) . .
C3 Fe1 C2 84.35(15) . .
C4 Fe1 C2 174.85(15) . .
C5 Fe1 C2 89.16(14) . .
C6 Fe1 C2 93.84(14) . .
C1 Fe1 C2 99.82(14) . .
C9 Fe2 C12 90.28(15) . .
C9 Fe2 C10 86.73(14) . .
C12 Fe2 C10 90.53(15) . .
C9 Fe2 C8 90.33(14) . .
C12 Fe2 C8 86.32(15) . .
C10 Fe2 C8 175.68(15) . .
C9 Fe2 C11 84.43(15) . .
C12 Fe2 C11 174.70(15) . .
C10 Fe2 C11 88.92(14) . .
C8 Fe2 C11 93.95(14) . .
C9 Fe2 C7 175.37(15) . .
C12 Fe2 C7 85.13(15) . .
C10 Fe2 C7 93.97(14) . .
C8 Fe2 C7 88.71(14) . .
C11 Fe2 C7 100.16(14) . .
C13 Fe3 C16 90.34(15) . .
C13 Fe3 C15 175.25(15) . .
C16 Fe3 C15 84.91(15) . .
C13 Fe3 C18 86.09(15) . .
C16 Fe3 C18 90.08(14) . .
C15 Fe3 C18 94.02(14) . .
C13 Fe3 C17 90.42(14) . .
C16 Fe3 C17 86.89(15) . .
C15 Fe3 C17 89.21(14) . .
C18 Fe3 C17 175.36(15) . .
C13 Fe3 C14 84.70(15) . .
C16 Fe3 C14 174.97(15) . .
C15 Fe3 C14 100.05(14) . .
C18 Fe3 C14 88.77(14) . .
C17 Fe3 C14 93.95(14) . .
C25 N1 C26 117.0(3) . .
C25 N1 Mn1 121.6(3) . .
C26 N1 Mn1 121.4(2) . .
C29 N2 C28 118.0(3) . .
C29 N2 Mn1 120.8(2) . .
C28 N2 Mn1 121.1(2) . .
C44 N3 C45 116.7(3) . .
C44 N3 Mn2 121.9(2) . .
C45 N3 Mn2 121.3(2) . .
C48 N4 C47 117.7(3) . .
C48 N4 Mn2 121.9(2) . .
C47 N4 Mn2 120.4(2) . .
C63 N5 C64 116.9(3) . .
C63 N5 Mn3 121.9(3) . .
C64 N5 Mn3 121.2(2) . .
C67 N6 C66 117.8(3) . .
C67 N6 Mn3 121.0(3) . .
C66 N6 Mn3 121.2(2) . .
C82 N7 C83 117.4(3) . .
C82 N7 Mn4 121.4(2) . .
C83 N7 Mn4 121.3(2) . .
C86 N8 C85 117.6(3) . .
C86 N8 Mn4 121.4(3) . .
C85 N8 Mn4 120.9(2) . .
C101 N9 C102 116.5(3) . .
C101 N9 Mn5 121.9(3) . .
C102 N9 Mn5 121.6(2) . .
C105 N10 C104 117.3(3) . .
C105 N10 Mn5 121.8(3) . .
C104 N10 Mn5 120.9(2) . .
C120 N11 C121 116.4(3) . .
C120 N11 Mn6 122.1(3) . .
C121 N11 Mn6 121.5(2) . .
C124 N12 C123 117.7(3) . .
C124 N12 Mn6 121.6(3) . .
C123 N12 Mn6 120.7(2) . .
C1 N16 Mn1 167.0(3) . .
C2 N17 Mn2 167.7(3) . .
C5 N20 Mn3 158.0(3) . .
C6 N21 Mn5 156.1(3) 2_655 .
C7 N22 Mn3 166.1(3) . .
C8 N23 Mn4 157.9(3) . 1_556
C10 N25 Mn6 155.8(3) 2_664 .
C11 N26 Mn5 168.2(3) . .
C14 N29 Mn6 166.8(3) . .
C15 N30 Mn4 167.6(3) . .
C17 N32 Mn2 155.4(3) . .
C18 N33 Mn1 157.6(3) 2_765 .
C19 O1 Mn1 124.0(2) . .
C35 O2 Mn1 123.8(2) . .
C38 O3 Mn2 124.3(2) . .
C54 O4 Mn2 123.3(2) . .
C57 O5 Mn3 124.2(2) . .
C73 O6 Mn3 123.9(2) . .
C76 O7 Mn4 124.7(2) . .
C92 O8 Mn4 124.1(2) . .
C95 O9 Mn5 125.2(2) . .
C111 O10 Mn5 123.8(2) . .
C114 O11 Mn6 124.5(2) . .
C130 O12 Mn6 123.0(2) . .
N16 C1 Fe1 173.8(3) . .
N17 C2 Fe1 173.2(3) . .
N18 C3 Fe1 177.8(3) . .
N19 C4 Fe1 178.1(3) . .
N20 C5 Fe1 173.1(3) . .
N21 C6 Fe1 173.8(3) 3_664 .
N22 C7 Fe2 174.4(3) . .
N23 C8 Fe2 173.2(3) . .
N24 C9 Fe2 177.6(3) . .
N25 C10 Fe2 173.9(3) 3_565 .
N26 C11 Fe2 173.5(3) . .
N27 C12 Fe2 177.8(4) . .
N28 C13 Fe3 176.9(3) . .
N29 C14 Fe3 173.8(3) . .
N30 C15 Fe3 173.8(3) . .
N31 C16 Fe3 178.0(3) . .
N32 C17 Fe3 173.7(3) . .
N33 C18 Fe3 174.1(3) 3_674 .
O1 C19 C20 118.7(3) . .
O1 C19 C24 122.4(3) . .
C20 C19 C24 118.8(3) . .
C21 C20 C19 120.9(3) . .
C21 C20 H1 119.6 . .
C19 C20 H1 119.6 . .
C20 C21 C22 119.3(3) . .
C20 C21 H2 120.4 . .
C22 C21 H2 120.4 . .
C23 C22 C21 121.5(3) . .
C23 C22 Br1 119.0(3) . .
C21 C22 Br1 119.5(3) . .
C22 C23 C24 119.7(3) . .
C22 C23 H3 120.1 . .
C24 C23 H3 120.1 . .
C19 C24 C23 119.6(3) . .
C19 C24 C25 122.2(3) . .
C23 C24 C25 118.1(3) . .
N1 C25 C24 126.6(3) . .
N1 C25 H4 116.7 . .
C24 C25 H4 116.7 . .
N1 C26 C27 114.0(3) . .
N1 C26 H5C 108.8 . .
C27 C26 H5C 108.8 . .
N1 C26 H6D 108.8 . .
C27 C26 H6D 108.8 . .
H5C C26 H6D 107.6 . .
C37 C27 C36 111.4(3) . .
C37 C27 C26 111.0(3) . .
C36 C27 C26 106.1(3) . .
C37 C27 C28 110.6(3) . .
C36 C27 C28 107.0(3) . .
C26 C27 C28 110.7(3) . .
N2 C28 C27 113.5(3) . .
N2 C28 H7A 108.9 . .
C27 C28 H7A 108.9 . .
N2 C28 H8B 108.9 . .
C27 C28 H8B 108.9 . .
H7A C28 H8B 107.7 . .
N2 C29 C30 126.0(3) . .
N2 C29 H9 117.0 . .
C30 C29 H9 117.0 . .
C31 C30 C35 120.2(3) . .
C31 C30 C29 117.4(3) . .
C35 C30 C29 122.0(3) . .
C32 C31 C30 119.5(3) . .
C32 C31 H10 120.3 . .
C30 C31 H10 120.3 . .
C31 C32 C33 121.5(3) . .
C31 C32 Br2 119.1(3) . .
C33 C32 Br2 119.4(3) . .
C34 C33 C32 119.4(3) . .
C34 C33 H11 120.3 . .
C32 C33 H11 120.3 . .
C33 C34 C35 121.3(3) . .
C33 C34 H12 119.3 . .
C35 C34 H12 119.3 . .
O2 C35 C30 122.5(3) . .
O2 C35 C34 119.4(3) . .
C30 C35 C34 118.0(3) . .
C27 C36 H13A 109.5 . .
C27 C36 H14B 109.5 . .
H13A C36 H14B 109.5 . .
C27 C36 H15C 109.5 . .
H13A C36 H15C 109.5 . .
H14B C36 H15C 109.5 . .
C27 C37 H16A 109.5 . .
C27 C37 H17B 109.5 . .
H16A C37 H17B 109.5 . .
C27 C37 H18C 109.5 . .
H16A C37 H18C 109.5 . .
H17B C37 H18C 109.5 . .
O3 C38 C43 123.2(3) . .
O3 C38 C39 117.4(3) . .
C43 C38 C39 119.2(3) . .
C40 C39 C38 120.3(3) . .
C40 C39 H19 119.8 . .
C38 C39 H19 119.8 . .
C39 C40 C41 119.6(3) . .
C39 C40 H20 120.2 . .
C41 C40 H20 120.2 . .
C42 C41 C40 120.8(3) . .
C42 C41 Br3 119.6(3) . .
C40 C41 Br3 119.6(3) . .
C41 C42 C43 120.8(3) . .
C41 C42 H21 119.6 . .
C43 C42 H21 119.6 . .
C38 C43 C42 119.2(3) . .
C38 C43 C44 122.3(3) . .
C42 C43 C44 118.2(3) . .
N3 C44 C43 125.9(3) . .
N3 C44 H22 117.1 . .
C43 C44 H22 117.1 . .
N3 C45 C46 114.2(3) . .
N3 C45 H23A 108.7 . .
C46 C45 H23A 108.7 . .
N3 C45 H24B 108.7 . .
C46 C45 H24B 108.7 . .
H23A C45 H24B 107.6 . .
C47 C46 C45 111.5(3) . .
C47 C46 C56 110.0(3) . .
C45 C46 C56 110.8(3) . .
C47 C46 C55 107.0(3) . .
C45 C46 C55 106.6(3) . .
C56 C46 C55 110.9(3) . .
N4 C47 C46 113.7(3) . .
N4 C47 H25A 108.8 . .
C46 C47 H25A 108.8 . .
N4 C47 H26B 108.8 . .
C46 C47 H26B 108.8 . .
H25A C47 H26B 107.7 . .
N4 C48 C49 125.5(3) . .
N4 C48 H27 117.2 . .
C49 C48 H27 117.2 . .
C54 C49 C50 118.9(3) . .
C54 C49 C48 122.4(3) . .
C50 C49 C48 118.5(3) . .
C51 C50 C49 119.9(3) . .
C51 C50 H28 120.0 . .
C49 C50 H28 120.0 . .
C50 C51 C52 121.3(4) . .
C50 C51 Br4 119.1(3) . .
C52 C51 Br4 119.6(3) . .
C53 C52 C51 119.8(4) . .
C53 C52 H29 120.1 . .
C51 C52 H29 120.1 . .
C52 C53 C54 120.7(4) . .
C52 C53 H30 119.7 . .
C54 C53 H30 119.7 . .
O4 C54 C53 119.4(3) . .
O4 C54 C49 121.3(3) . .
C53 C54 C49 119.3(3) . .
C46 C55 H31A 109.5 . .
C46 C55 H32B 109.5 . .
H31A C55 H32B 109.5 . .
C46 C55 H33C 109.5 . .
H31A C55 H33C 109.5 . .
H32B C55 H33C 109.5 . .
C46 C56 H34A 109.5 . .
C46 C56 H35B 109.5 . .
H34A C56 H35B 109.5 . .
C46 C56 H36C 109.5 . .
H34A C56 H36C 109.5 . .
H35B C56 H36C 109.5 . .
O5 C57 C58 119.5(3) . .
O5 C57 C62 122.2(3) . .
C58 C57 C62 118.2(3) . .
C59 C58 C57 120.9(4) . .
C59 C58 H37 119.6 . .
C57 C58 H37 119.6 . .
C58 C59 C60 119.6(4) . .
C58 C59 H38 120.2 . .
C60 C59 H38 120.2 . .
C61 C60 C59 122.1(4) . .
C61 C60 Br5 118.5(3) . .
C59 C60 Br5 119.4(3) . .
C60 C61 C62 119.2(4) . .
C60 C61 H39 120.4 . .
C62 C61 H39 120.4 . .
C61 C62 C57 119.7(3) . .
C61 C62 C63 117.5(3) . .
C57 C62 C63 122.5(3) . .
N5 C63 C62 125.8(4) . .
N5 C63 H40 117.1 . .
C62 C63 H40 117.1 . .
N5 C64 C65 113.7(3) . .
N5 C64 H41A 108.8 . .
C65 C64 H41A 108.8 . .
N5 C64 H42B 108.8 . .
C65 C64 H42B 108.8 . .
H41A C64 H42B 107.7 . .
C64 C65 C75 111.9(3) . .
C64 C65 C66 111.8(3) . .
C75 C65 C66 110.6(3) . .
C64 C65 C74 105.7(3) . .
C75 C65 C74 110.7(3) . .
C66 C65 C74 105.9(3) . .
N6 C66 C65 112.5(3) . .
N6 C66 H43A 109.1 . .
C65 C66 H43A 109.1 . .
N6 C66 H44B 109.1 . .
C65 C66 H44B 109.1 . .
H43A C66 H44B 107.8 . .
N6 C67 C68 126.2(4) . .
N6 C67 H45 116.9 . .
C68 C67 H45 116.9 . .
C69 C68 C73 120.1(3) . .
C69 C68 C67 117.7(3) . .
C73 C68 C67 121.9(3) . .
C70 C69 C68 119.4(3) . .
C70 C69 H46 120.3 . .
C68 C69 H46 120.3 . .
C69 C70 C71 121.4(4) . .
C69 C70 Br6 119.7(3) . .
C71 C70 Br6 118.9(3) . .
C72 C71 C70 119.4(4) . .
C72 C71 H47 120.3 . .
C70 C71 H47 120.3 . .
C71 C72 C73 121.2(3) . .
C71 C72 H48 119.4 . .
C73 C72 H48 119.4 . .
O6 C73 C72 119.7(3) . .
O6 C73 C68 121.7(3) . .
C72 C73 C68 118.5(3) . .
C65 C74 H49A 109.5 . .
C65 C74 H50B 109.5 . .
H49A C74 H50B 109.5 . .
C65 C74 H51C 109.5 . .
H49A C74 H51C 109.5 . .
H50B C74 H51C 109.5 . .
C65 C75 H52A 109.5 . .
C65 C75 H53B 109.5 . .
H52A C75 H53B 109.5 . .
C65 C75 H54C 109.5 . .
H52A C75 H54C 109.5 . .
H53B C75 H54C 109.5 . .
O7 C76 C81 122.6(3) . .
O7 C76 C77 119.7(3) . .
C81 C76 C77 117.5(3) . .
C78 C77 C76 121.0(4) . .
C78 C77 H55 119.5 . .
C76 C77 H55 119.5 . .
C77 C78 C79 120.3(4) . .
C77 C78 H56 119.8 . .
C79 C78 H56 119.8 . .
C80 C79 C78 120.9(4) . .
C80 C79 Br7 119.1(3) . .
C78 C79 Br7 119.9(3) . .
C79 C80 C81 119.6(4) . .
C79 C80 H57 120.2 . .
C81 C80 H57 120.2 . .
C76 C81 C80 120.6(4) . .
C76 C81 C82 121.7(3) . .
C80 C81 C82 117.5(3) . .
N7 C82 C81 126.5(3) . .
N7 C82 H58 116.8 . .
C81 C82 H58 116.8 . .
N7 C83 C84 113.5(3) . .
N7 C83 H59A 108.9 . .
C84 C83 H59A 108.9 . .
N7 C83 H60B 108.9 . .
C84 C83 H60B 108.9 . .
H59A C83 H60B 107.7 . .
C85 C84 C83 111.2(3) . .
C85 C84 C94 110.4(3) . .
C83 C84 C94 111.7(3) . .
C85 C84 C93 106.9(3) . .
C83 C84 C93 105.8(3) . .
C94 C84 C93 110.7(3) . .
N8 C85 C84 113.8(3) . .
N8 C85 H61A 108.8 . .
C84 C85 H61A 108.8 . .
N8 C85 H62B 108.8 . .
C84 C85 H62B 108.8 . .
H61A C85 H62B 107.7 . .
N8 C86 C87 126.0(4) . .
N8 C86 H63 117.0 . .
C87 C86 H63 117.0 . .
C88 C87 C92 120.7(3) . .
C88 C87 C86 117.3(4) . .
C92 C87 C86 121.8(4) . .
C89 C88 C87 119.2(4) . .
C89 C88 H64 120.4 . .
C87 C88 H64 120.4 . .
C88 C89 C90 121.0(4) . .
C88 C89 Br8 118.6(3) . .
C90 C89 Br8 120.3(3) . .
C91 C90 C89 120.1(4) . .
C91 C90 H65 120.0 . .
C89 C90 H65 120.0 . .
C90 C91 C92 121.4(4) . .
C90 C91 H66 119.3 . .
C92 C91 H66 119.3 . .
O8 C92 C91 119.7(3) . .
O8 C92 C87 122.6(3) . .
C91 C92 C87 117.6(4) . .
C84 C93 H67A 109.5 . .
C84 C93 H68B 109.5 . .
H67A C93 H68B 109.5 . .
C84 C93 H69C 109.5 . .
H67A C93 H69C 109.5 . .
H68B C93 H69C 109.5 . .
C84 C94 H70A 109.5 . .
C84 C94 H71B 109.5 . .
H70A C94 H71B 109.5 . .
C84 C94 H72C 109.5 . .
H70A C94 H72C 109.5 . .
H71B C94 H72C 109.5 . .
O9 C95 C100 122.6(3) . .
O9 C95 C96 118.6(3) . .
C100 C95 C96 118.7(3) . .
C97 C96 C95 120.6(4) . .
C97 C96 H73 119.7 . .
C95 C96 H73 119.7 . .
C96 C97 C98 119.8(4) . .
C96 C97 H74 120.1 . .
C98 C97 H74 120.1 . .
C99 C98 C97 121.1(4) . .
C99 C98 Br9 119.5(3) . .
C97 C98 Br9 119.4(3) . .
C98 C99 C100 120.1(4) . .
C98 C99 H75 120.0 . .
C100 C99 H75 120.0 . .
C95 C100 C99 119.6(3) . .
C95 C100 C101 122.4(3) . .
C99 C100 C101 117.7(3) . .
N9 C101 C100 125.9(3) . .
N9 C101 H76 117.0 . .
C100 C101 H76 117.0 . .
N9 C102 C103 113.8(3) . .
N9 C102 H77A 108.8 . .
C103 C102 H77A 108.8 . .
N9 C102 H78B 108.8 . .
C103 C102 H78B 108.8 . .
H77A C102 H78B 107.7 . .
C113 C103 C102 111.2(3) . .
C113 C103 C104 109.8(3) . .
C102 C103 C104 111.5(3) . .
C113 C103 C112 111.0(3) . .
C102 C103 C112 106.5(3) . .
C104 C103 C112 106.7(3) . .
N10 C104 C103 113.3(3) . .
N10 C104 H79C 108.9 . .
C103 C104 H79C 108.9 . .
N10 C104 H80D 108.9 . .
C103 C104 H80D 108.9 . .
H79C C104 H80D 107.7 . .
N10 C105 C106 125.8(4) . .
N10 C105 H81 117.1 . .
C106 C105 H81 117.1 . .
C107 C106 C111 120.4(3) . .
C107 C106 C105 117.4(3) . .
C111 C106 C105 121.9(3) . .
C108 C107 C106 119.0(3) . .
C108 C107 H82 120.5 . .
C106 C107 H82 120.5 . .
C107 C108 C109 121.6(3) . .
C107 C108 Br10 119.4(3) . .
C109 C108 Br10 119.0(3) . .
C110 C109 C108 119.3(3) . .
C110 C109 H83 120.3 . .
C108 C109 H83 120.3 . .
C109 C110 C111 121.4(4) . .
C109 C110 H84 119.3 . .
C111 C110 H84 119.3 . .
O10 C111 C110 119.4(3) . .
O10 C111 C106 122.4(3) . .
C110 C111 C106 118.2(3) . .
C103 C112 H85A 109.5 . .
C103 C112 H86B 109.5 . .
H85A C112 H86B 109.5 . .
C103 C112 H87C 109.5 . .
H85A C112 H87C 109.5 . .
H86B C112 H87C 109.5 . .
C103 C113 H88D 109.5 . .
C103 C113 H89E 109.5 . .
H88D C113 H89E 109.5 . .
C103 C113 H90F 109.5 . .
H88D C113 H90F 109.5 . .
H89E C113 H90F 109.5 . .
O11 C114 C119 123.1(3) . .
O11 C114 C115 118.5(3) . .
C119 C114 C115 118.3(3) . .
C116 C115 C114 121.4(3) . .
C116 C115 H91 119.3 . .
C114 C115 H91 119.3 . .
C115 C116 C117 119.6(4) . .
C115 C116 H92 120.2 . .
C117 C116 H92 120.2 . .
C118 C117 C116 121.1(4) . .
C118 C117 Br11 119.2(3) . .
C116 C117 Br11 119.7(3) . .
C117 C118 C119 119.9(3) . .
C117 C118 H93 120.1 . .
C119 C118 H93 120.1 . .
C114 C119 C118 119.6(3) . .
C114 C119 C120 122.5(3) . .
C118 C119 C120 117.6(3) . .
N11 C120 C119 125.5(3) . .
N11 C120 H94 117.2 . .
C119 C120 H94 117.2 . .
N11 C121 C122 114.1(3) . .
N11 C121 H95A 108.7 . .
C122 C121 H95A 108.7 . .
N11 C121 H96B 108.7 . .
C122 C121 H96B 108.7 . .
H95A C121 H96B 107.6 . .
C123 C122 C131 107.2(3) . .
C123 C122 C132 110.3(3) . .
C131 C122 C132 110.9(3) . .
C123 C122 C121 111.5(3) . .
C131 C122 C121 106.3(3) . .
C132 C122 C121 110.6(3) . .
N12 C123 C122 113.4(3) . .
N12 C123 H97C 108.9 . .
C122 C123 H97C 108.9 . .
N12 C123 H98D 108.9 . .
C122 C123 H98D 108.9 . .
H97C C123 H98D 107.7 . .
N12 C124 C125 125.4(4) . .
N12 C124 H99 117.3 . .
C125 C124 H99 117.3 . .
C126 C125 C130 120.1(3) . .
C126 C125 C124 117.7(4) . .
C130 C125 C124 122.0(3) . .
C127 C126 C125 119.1(4) . .
C127 C126 H100 120.5 . .
C125 C126 H100 120.5 . .
C126 C127 C128 121.5(4) . .
C126 C127 Br12 119.3(3) . .
C128 C127 Br12 119.1(3) . .
C129 C128 C127 119.9(4) . .
C129 C128 H101 120.1 . .
C127 C128 H101 120.1 . .
C128 C129 C130 120.9(4) . .
C128 C129 H102 119.5 . .
C130 C129 H102 119.5 . .
O12 C130 C125 121.9(3) . .
O12 C130 C129 119.6(4) . .
C125 C130 C129 118.4(4) . .
C122 C131 H103 109.5 . .
C122 C131 H104 109.5 . .
H103 C131 H104 109.5 . .
C122 C131 H105 109.5 . .
H103 C131 H105 109.5 . .
H104 C131 H105 109.5 . .
C122 C132 H106 109.5 . .
C122 C132 H107 109.5 . .
H106 C132 H107 109.5 . .
C122 C132 H108 109.5 . .
H106 C132 H108 109.5 . .
H107 C132 H108 109.5 . .
C137 N34 C135 111.7(3) . .
C137 N34 C133 105.0(3) . .
C135 N34 C133 112.1(3) . .
C137 N34 C139 110.6(3) . .
C135 N34 C139 106.4(3) . .
C133 N34 C139 111.1(3) . .
C134 C133 N34 115.3(3) . .
C134 C133 H109 108.4 . .
N34 C133 H109 108.4 . .
C134 C133 H110 108.4 . .
N34 C133 H110 108.4 . .
H109 C133 H110 107.5 . .
C133 C134 H111 109.5 . .
C133 C134 H112 109.5 . .
H111 C134 H112 109.5 . .
C133 C134 H113 109.5 . .
H111 C134 H113 109.5 . .
H112 C134 H113 109.5 . .
N34 C135 C136 115.6(3) . .
N34 C135 H114 108.4 . .
C136 C135 H114 108.4 . .
N34 C135 H115 108.4 . .
C136 C135 H115 108.4 . .
H114 C135 H115 107.4 . .
C135 C136 H116 109.5 . .
C135 C136 H117 109.5 . .
H116 C136 H117 109.5 . .
C135 C136 H118 109.5 . .
H116 C136 H118 109.5 . .
H117 C136 H118 109.5 . .
N34 C137 C138 115.3(3) . .
N34 C137 H119 108.4 . .
C138 C137 H119 108.4 . .
N34 C137 H120 108.4 . .
C138 C137 H120 108.4 . .
H119 C137 H120 107.5 . .
C137 C138 H121 109.5 . .
C137 C138 H122 109.5 . .
H121 C138 H122 109.5 . .
C137 C138 H123 109.5 . .
H121 C138 H123 109.5 . .
H122 C138 H123 109.5 . .
C140 C139 N34 116.0(3) . .
C140 C139 H124 108.3 . .
N34 C139 H124 108.3 . .
C140 C139 H125 108.3 . .
N34 C139 H125 108.3 . .
H124 C139 H125 107.4 . .
C139 C140 H126 109.5 . .
C139 C140 H127 109.5 . .
H126 C140 H127 109.5 . .
C139 C140 H128 109.5 . .
H126 C140 H128 109.5 . .
H127 C140 H128 109.5 . .
C147 N35 C145 111.7(3) . .
C147 N35 C143 106.7(3) . .
C145 N35 C143 111.0(3) . .
C147 N35 C141 111.2(3) . .
C145 N35 C141 105.0(3) . .
C143 N35 C141 111.3(3) . .
C142 C141 N35 115.8(4) . .
C142 C141 H129 108.3 . .
N35 C141 H129 108.3 . .
C142 C141 H130 108.3 . .
N35 C141 H130 108.3 . .
H129 C141 H130 107.4 . .
C141 C142 H131 109.5 . .
C141 C142 H132 109.5 . .
H131 C142 H132 109.5 . .
C141 C142 H133 109.5 . .
H131 C142 H133 109.5 . .
H132 C142 H133 109.5 . .
C144 C143 N35 115.9(4) . .
C144 C143 H134 108.3 . .
N35 C143 H134 108.3 . .
C144 C143 H135 108.3 . .
N35 C143 H135 108.3 . .
H134 C143 H135 107.4 . .
C143 C144 H136 109.5 . .
C143 C144 H137 109.5 . .
H136 C144 H137 109.5 . .
C143 C144 H138 109.5 . .
H136 C144 H138 109.5 . .
H137 C144 H138 109.5 . .
N35 C145 C146 115.0(3) . .
N35 C145 H139 108.5 . .
C146 C145 H139 108.5 . .
N35 C145 H140 108.5 . .
C146 C145 H140 108.5 . .
H139 C145 H140 107.5 . .
C145 C146 H141 109.5 . .
C145 C146 H142 109.5 . .
H141 C146 H142 109.5 . .
C145 C146 H143 109.5 . .
H141 C146 H143 109.5 . .
H142 C146 H143 109.5 . .
N35 C147 C148 115.7(3) . .
N35 C147 H144 108.4 . .
C148 C147 H144 108.4 . .
N35 C147 H145 108.4 . .
C148 C147 H145 108.4 . .
H144 C147 H145 107.4 . .
C147 C148 H146 109.5 . .
C147 C148 H147 109.5 . .
H146 C148 H147 109.5 . .
C147 C148 H148 109.5 . .
H146 C148 H148 109.5 . .
H147 C148 H148 109.5 . .
C155 N36 C153 111.6(3) . .
C155 N36 C151 106.0(3) . .
C153 N36 C151 111.4(3) . .
C155 N36 C149 110.4(3) . .
C153 N36 C149 106.2(3) . .
C151 N36 C149 111.3(3) . .
C150 C149 N36 116.2(4) . .
C150 C149 H149 108.2 . .
N36 C149 H149 108.2 . .
C150 C149 H150 108.2 . .
N36 C149 H150 108.2 . .
H149 C149 H150 107.4 . .
C149 C150 H151 109.5 . .
C149 C150 H152 109.5 . .
H151 C150 H152 109.5 . .
C149 C150 H153 109.5 . .
H151 C150 H153 109.5 . .
H152 C150 H153 109.5 . .
C152 C151 N36 116.5(4) . .
C152 C151 H154 108.2 . .
N36 C151 H154 108.2 . .
C152 C151 H155 108.2 . .
N36 C151 H155 108.2 . .
H154 C151 H155 107.3 . .
C151 C152 H156 109.5 . .
C151 C152 H157 109.5 . .
H156 C152 H157 109.5 . .
C151 C152 H158 109.5 . .
H156 C152 H158 109.5 . .
H157 C152 H158 109.5 . .
N36 C153 C154 115.4(3) . .
N36 C153 H159 108.4 . .
C154 C153 H159 108.4 . .
N36 C153 H160 108.4 . .
C154 C153 H160 108.4 . .
H159 C153 H160 107.5 . .
C153 C154 H161 109.5 . .
C153 C154 H162 109.5 . .
H161 C154 H162 109.5 . .
C153 C154 H163 109.5 . .
H161 C154 H163 109.5 . .
H162 C154 H163 109.5 . .
N36 C155 C156 115.8(3) . .
N36 C155 H164 108.3 . .
C156 C155 H164 108.3 . .
N36 C155 H165 108.3 . .
C156 C155 H165 108.3 . .
H164 C155 H165 107.4 . .
C155 C156 H166 109.5 . .
C155 C156 H167 109.5 . .
H166 C156 H167 109.5 . .
C155 C156 H168 109.5 . .
H166 C156 H168 109.5 . .
H167 C156 H168 109.5 . .
C157 O13 H169 109.5 . .
O13 C157 H170 109.5 . .
O13 C157 H171 109.5 . .
H170 C157 H171 109.5 . .
O13 C157 H172 109.5 . .
H170 C157 H172 109.5 . .
H171 C157 H172 109.5 . .
C158 O14 H173 109.5 . .
O14 C158 H174 109.5 . .
O14 C158 H175 109.5 . .
H174 C158 H175 109.5 . .
O14 C158 H176 109.5 . .
H174 C158 H176 109.5 . .
H175 C158 H176 109.5 . .
C159 O15 H177 109.5 . .
O15 C159 H178 109.5 . .
O15 C159 H179 109.5 . .
H178 C159 H179 109.5 . .
O15 C159 H180 109.5 . .
H178 C159 H180 109.5 . .
H179 C159 H180 109.5 . .
C160 O16 H181 109.5 . .
O16 C160 H182 109.5 . .
O16 C160 H183 109.5 . .
H182 C160 H183 109.5 . .
O16 C160 H184 109.5 . .
H182 C160 H184 109.5 . .
H183 C160 H184 109.5 . .
C161 O17 H185 109.5 . .
O17 C161 H186 109.5 . .
O17 C161 H187 109.5 . .
H186 C161 H187 109.5 . .
O17 C161 H188 109.5 . .
H186 C161 H188 109.5 . .
H187 C161 H188 109.5 . .
C162 O18 H189 109.5 . .
O18 C162 H190 109.5 . .
O18 C162 H191 109.5 . .
H190 C162 H191 109.5 . .
O18 C162 H192 109.5 . .
H190 C162 H192 109.5 . .
H191 C162 H192 109.5 . .
C163 O19 H193 109.5 . .
O19 C163 H194 109.5 . .
O19 C163 H195 109.5 . .
H194 C163 H195 109.5 . .
O19 C163 H196 109.5 . .
H194 C163 H196 109.5 . .
H195 C163 H196 109.5 . .
C164 O20 H197 109.5 . .
O20 C164 H198 109.5 . .
O20 C164 H199 109.5 . .
H198 C164 H199 109.5 . .
O20 C164 H200 109.5 . .
H198 C164 H200 109.5 . .
H199 C164 H200 109.5 . .
C165 O21 H201 109.5 . .
O21 C165 H202 109.5 . .
O21 C165 H203 109.5 . .
H202 C165 H203 109.5 . .
O21 C165 H204 109.5 . .
H202 C165 H204 109.5 . .
H203 C165 H204 109.5 . .
C166 O22 H205 109.5 . .
O22 C166 H206 109.5 . .
O22 C166 H207 109.5 . .
H206 C166 H207 109.5 . .
O22 C166 H208 109.5 . .
H206 C166 H208 109.5 . .
H207 C166 H208 109.5 . .
H214 C168 H215 109.5 . .
H214 C168 H216 109.5 . .
H215 C168 H216 109.5 . .
H222 C170 H223 109.5 . .
H222 C170 H224 109.5 . .
H223 C170 H224 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.882(2) .
Mn1 O2 1.900(2) .
Mn1 N2 2.016(3) .
Mn1 N1 2.032(3) .
Mn1 N16 2.321(3) .
Mn1 N33 2.412(3) .
Mn2 O3 1.868(2) .
Mn2 O4 1.895(2) .
Mn2 N4 2.020(3) .
Mn2 N3 2.023(3) .
Mn2 N17 2.337(3) .
Mn2 N32 2.423(3) .
Mn3 O5 1.878(3) .
Mn3 O6 1.896(2) .
Mn3 N6 2.013(3) .
Mn3 N5 2.029(3) .
Mn3 N22 2.327(3) .
Mn3 N20 2.411(3) .
Mn4 O7 1.876(3) .
Mn4 O8 1.899(2) .
Mn4 N8 2.015(3) .
Mn4 N7 2.037(3) .
Mn4 N30 2.321(3) .
Mn4 N23 2.413(3) 1_554
Mn5 O9 1.871(3) .
Mn5 O10 1.895(2) .
Mn5 N10 2.015(3) .
Mn5 N9 2.027(3) .
Mn5 N26 2.326(3) .
Mn5 N21 2.424(3) .
Mn6 O11 1.877(3) .
Mn6 O12 1.897(2) .
Mn6 N12 2.015(3) .
Mn6 N11 2.021(3) .
Mn6 N29 2.333(3) .
Mn6 N25 2.421(3) .
Fe1 C3 1.938(4) .
Fe1 C4 1.942(4) .
Fe1 C5 1.971(4) .
Fe1 C6 1.974(4) .
Fe1 C1 1.981(4) .
Fe1 C2 1.981(4) .
Fe2 C9 1.949(4) .
Fe2 C12 1.949(4) .
Fe2 C10 1.967(4) .
Fe2 C8 1.972(4) .
Fe2 C11 1.973(4) .
Fe2 C7 1.979(4) .
Fe3 C13 1.931(4) .
Fe3 C16 1.939(4) .
Fe3 C15 1.972(4) .
Fe3 C18 1.976(3) .
Fe3 C17 1.980(3) .
Fe3 C14 1.984(4) .
Br1 C22 1.902(3) .
Br2 C32 1.910(4) .
Br3 C41 1.905(4) .
Br4 C51 1.905(4) .
Br5 C60 1.909(4) .
Br6 C70 1.906(4) .
Br7 C79 1.903(4) .
Br8 C89 1.912(4) .
Br9 C98 1.904(4) .
Br10 C108 1.907(4) .
Br11 C117 1.897(4) .
Br12 C127 1.902(4) .
N1 C25 1.291(4) .
N1 C26 1.477(4) .
N2 C29 1.288(4) .
N2 C28 1.474(4) .
N3 C44 1.289(4) .
N3 C45 1.473(4) .
N4 C48 1.282(4) .
N4 C47 1.472(4) .
N5 C63 1.297(5) .
N5 C64 1.479(4) .
N6 C67 1.285(5) .
N6 C66 1.485(4) .
N7 C82 1.290(5) .
N7 C83 1.478(4) .
N8 C86 1.284(5) .
N8 C85 1.477(4) .
N9 C101 1.290(5) .
N9 C102 1.475(5) .
N10 C105 1.288(5) .
N10 C104 1.476(4) .
N11 C120 1.298(5) .
N11 C121 1.476(4) .
N12 C124 1.289(5) .
N12 C123 1.475(4) .
N16 C1 1.156(4) .
N17 C2 1.151(4) .
N18 C3 1.151(5) .
N19 C4 1.144(4) .
N20 C5 1.154(4) .
N21 C6 1.150(4) 2_655
N22 C7 1.156(4) .
N23 C8 1.153(4) .
N23 Mn4 2.413(3) 1_556
N24 C9 1.147(5) .
N25 C10 1.159(4) 2_664
N26 C11 1.160(4) .
N27 C12 1.134(4) .
N28 C13 1.159(5) .
N29 C14 1.149(4) .
N30 C15 1.162(4) .
N31 C16 1.148(5) .
N32 C17 1.148(4) .
N33 C18 1.149(4) 2_765
O1 C19 1.326(4) .
O2 C35 1.323(4) .
O3 C38 1.334(4) .
O4 C54 1.334(4) .
O5 C57 1.328(4) .
O6 C73 1.331(4) .
O7 C76 1.317(4) .
O8 C92 1.322(4) .
O9 C95 1.321(4) .
O10 C111 1.325(4) .
O11 C114 1.318(4) .
O12 C130 1.328(4) .
C6 N21 1.150(4) 3_664
C10 N25 1.159(4) 3_565
C18 N33 1.149(4) 3_674
C19 C20 1.404(5) .
C19 C24 1.411(5) .
C20 C21 1.377(5) .
C20 H1 0.9500 .
C21 C22 1.402(5) .
C21 H2 0.9500 .
C22 C23 1.359(5) .
C23 C24 1.413(5) .
C23 H3 0.9500 .
C24 C25 1.439(5) .
C25 H4 0.9500 .
C26 C27 1.537(5) .
C26 H5C 0.9900 .
C26 H6D 0.9900 .
C27 C37 1.526(5) .
C27 C36 1.532(5) .
C27 C28 1.538(5) .
C28 H7A 0.9900 .
C28 H8B 0.9900 .
C29 C30 1.444(5) .
C29 H9 0.9500 .
C30 C31 1.407(5) .
C30 C35 1.408(5) .
C31 C32 1.373(5) .
C31 H10 0.9500 .
C32 C33 1.383(5) .
C33 C34 1.379(5) .
C33 H11 0.9500 .
C34 C35 1.409(5) .
C34 H12 0.9500 .
C36 H13A 0.9800 .
C36 H14B 0.9800 .
C36 H15C 0.9800 .
C37 H16A 0.9800 .
C37 H17B 0.9800 .
C37 H18C 0.9800 .
C38 C43 1.391(5) .
C38 C39 1.421(5) .
C39 C40 1.380(5) .
C39 H19 0.9500 .
C40 C41 1.390(5) .
C40 H20 0.9500 .
C41 C42 1.363(5) .
C42 C43 1.407(5) .
C42 H21 0.9500 .
C43 C44 1.454(5) .
C44 H22 0.9500 .
C45 C46 1.530(5) .
C45 H23A 0.9900 .
C45 H24B 0.9900 .
C46 C47 1.527(5) .
C46 C56 1.538(5) .
C46 C55 1.542(5) .
C47 H25A 0.9900 .
C47 H26B 0.9900 .
C48 C49 1.443(5) .
C48 H27 0.9500 .
C49 C54 1.412(5) .
C49 C50 1.414(5) .
C50 C51 1.371(5) .
C50 H28 0.9500 .
C51 C52 1.382(5) .
C52 C53 1.380(5) .
C52 H29 0.9500 .
C53 C54 1.400(5) .
C53 H30 0.9500 .
C55 H31A 0.9800 .
C55 H32B 0.9800 .
C55 H33C 0.9800 .
C56 H34A 0.9800 .
C56 H35B 0.9800 .
C56 H36C 0.9800 .
C57 C58 1.417(5) .
C57 C62 1.418(5) .
C58 C59 1.367(5) .
C58 H37 0.9500 .
C59 C60 1.387(5) .
C59 H38 0.9500 .
C60 C61 1.366(5) .
C61 C62 1.409(5) .
C61 H39 0.9500 .
C62 C63 1.445(5) .
C63 H40 0.9500 .
C64 C65 1.524(5) .
C64 H41A 0.9900 .
C64 H42B 0.9900 .
C65 C75 1.531(5) .
C65 C66 1.533(5) .
C65 C74 1.551(5) .
C66 H43A 0.9900 .
C66 H44B 0.9900 .
C67 C68 1.445(5) .
C67 H45 0.9500 .
C68 C69 1.407(5) .
C68 C73 1.407(5) .
C69 C70 1.372(5) .
C69 H46 0.9500 .
C70 C71 1.396(5) .
C71 C72 1.373(5) .
C71 H47 0.9500 .
C72 C73 1.405(5) .
C72 H48 0.9500 .
C74 H49A 0.9800 .
C74 H50B 0.9800 .
C74 H51C 0.9800 .
C75 H52A 0.9800 .
C75 H53B 0.9800 .
C75 H54C 0.9800 .
C76 C81 1.407(5) .
C76 C77 1.413(5) .
C77 C78 1.367(5) .
C77 H55 0.9500 .
C78 C79 1.389(5) .
C78 H56 0.9500 .
C79 C80 1.357(5) .
C80 C81 1.408(5) .
C80 H57 0.9500 .
C81 C82 1.459(5) .
C82 H58 0.9500 .
C83 C84 1.528(5) .
C83 H59A 0.9900 .
C83 H60B 0.9900 .
C84 C85 1.523(5) .
C84 C94 1.529(5) .
C84 C93 1.543(5) .
C85 H61A 0.9900 .
C85 H62B 0.9900 .
C86 C87 1.448(5) .
C86 H63 0.9500 .
C87 C88 1.404(5) .
C87 C92 1.411(5) .
C88 C89 1.380(5) .
C88 H64 0.9500 .
C89 C90 1.380(5) .
C90 C91 1.374(5) .
C90 H65 0.9500 .
C91 C92 1.405(5) .
C91 H66 0.9500 .
C93 H67A 0.9800 .
C93 H68B 0.9800 .
C93 H69C 0.9800 .
C94 H70A 0.9800 .
C94 H71B 0.9800 .
C94 H72C 0.9800 .
C95 C100 1.405(5) .
C95 C96 1.413(5) .
C96 C97 1.376(5) .
C96 H73 0.9500 .
C97 C98 1.392(5) .
C97 H74 0.9500 .
C98 C99 1.365(5) .
C99 C100 1.408(5) .
C99 H75 0.9500 .
C100 C101 1.447(5) .
C101 H76 0.9500 .
C102 C103 1.533(5) .
C102 H77A 0.9900 .
C102 H78B 0.9900 .
C103 C113 1.527(5) .
C103 C104 1.537(5) .
C103 C112 1.538(5) .
C104 H79C 0.9900 .
C104 H80D 0.9900 .
C105 C106 1.438(5) .
C105 H81 0.9500 .
C106 C107 1.404(5) .
C106 C111 1.412(5) .
C107 C108 1.376(5) .
C107 H82 0.9500 .
C108 C109 1.395(5) .
C109 C110 1.370(5) .
C109 H83 0.9500 .
C110 C111 1.408(5) .
C110 H84 0.9500 .
C112 H85A 0.9800 .
C112 H86B 0.9800 .
C112 H87C 0.9800 .
C113 H88D 0.9800 .
C113 H89E 0.9800 .
C113 H90F 0.9800 .
C114 C119 1.408(5) .
C114 C115 1.417(5) .
C115 C116 1.365(5) .
C115 H91 0.9500 .
C116 C117 1.397(5) .
C116 H92 0.9500 .
C117 C118 1.371(5) .
C118 C119 1.413(5) .
C118 H93 0.9500 .
C119 C120 1.443(5) .
C120 H94 0.9500 .
C121 C122 1.537(5) .
C121 H95A 0.9900 .
C121 H96B 0.9900 .
C122 C123 1.530(5) .
C122 C131 1.531(5) .
C122 C132 1.533(5) .
C123 H97C 0.9900 .
C123 H98D 0.9900 .
C124 C125 1.449(5) .
C124 H99 0.9500 .
C125 C126 1.409(5) .
C125 C130 1.409(5) .
C126 C127 1.379(5) .
C126 H100 0.9500 .
C127 C128 1.384(6) .
C128 C129 1.371(6) .
C128 H101 0.9500 .
C129 C130 1.411(5) .
C129 H102 0.9500 .
C131 H103 0.9800 .
C131 H104 0.9800 .
C131 H105 0.9800 .
C132 H106 0.9800 .
C132 H107 0.9800 .
C132 H108 0.9800 .
N34 C137 1.512(4) .
N34 C135 1.512(4) .
N34 C133 1.516(4) .
N34 C139 1.533(4) .
C133 C134 1.508(5) .
C133 H109 0.9900 .
C133 H110 0.9900 .
C134 H111 0.9800 .
C134 H112 0.9800 .
C134 H113 0.9800 .
C135 C136 1.534(5) .
C135 H114 0.9900 .
C135 H115 0.9900 .
C136 H116 0.9800 .
C136 H117 0.9800 .
C136 H118 0.9800 .
C137 C138 1.518(5) .
C137 H119 0.9900 .
C137 H120 0.9900 .
C138 H121 0.9800 .
C138 H122 0.9800 .
C138 H123 0.9800 .
C139 C140 1.515(5) .
C139 H124 0.9900 .
C139 H125 0.9900 .
C140 H126 0.9800 .
C140 H127 0.9800 .
C140 H128 0.9800 .
N35 C147 1.494(5) .
N35 C145 1.514(5) .
N35 C143 1.521(5) .
N35 C141 1.528(5) .
C141 C142 1.504(6) .
C141 H129 0.9900 .
C141 H130 0.9900 .
C142 H131 0.9800 .
C142 H132 0.9800 .
C142 H133 0.9800 .
C143 C144 1.514(6) .
C143 H134 0.9900 .
C143 H135 0.9900 .
C144 H136 0.9800 .
C144 H137 0.9800 .
C144 H138 0.9800 .
C145 C146 1.516(5) .
C145 H139 0.9900 .
C145 H140 0.9900 .
C146 H141 0.9800 .
C146 H142 0.9800 .
C146 H143 0.9800 .
C147 C148 1.517(6) .
C147 H144 0.9900 .
C147 H145 0.9900 .
C148 H146 0.9800 .
C148 H147 0.9800 .
C148 H148 0.9800 .
N36 C155 1.502(5) .
N36 C153 1.502(5) .
N36 C151 1.519(5) .
N36 C149 1.526(5) .
C149 C150 1.510(6) .
C149 H149 0.9900 .
C149 H150 0.9900 .
C150 H151 0.9800 .
C150 H152 0.9800 .
C150 H153 0.9800 .
C151 C152 1.492(6) .
C151 H154 0.9900 .
C151 H155 0.9900 .
C152 H156 0.9800 .
C152 H157 0.9800 .
C152 H158 0.9800 .
C153 C154 1.517(6) .
C153 H159 0.9900 .
C153 H160 0.9900 .
C154 H161 0.9800 .
C154 H162 0.9800 .
C154 H163 0.9800 .
C155 C156 1.524(6) .
C155 H164 0.9900 .
C155 H165 0.9900 .
C156 H166 0.9800 .
C156 H167 0.9800 .
C156 H168 0.9800 .
O13 C157 1.388(5) .
O13 H169 0.8400 .
C157 H170 0.9800 .
C157 H171 0.9800 .
C157 H172 0.9800 .
O14 C158 1.386(5) .
O14 H173 0.8400 .
C158 H174 0.9800 .
C158 H175 0.9800 .
C158 H176 0.9800 .
O15 C159 1.409(5) .
O15 H177 0.8400 .
C159 H178 0.9800 .
C159 H179 0.9800 .
C159 H180 0.9800 .
O16 C160 1.359(5) .
O16 H181 0.8400 .
C160 H182 0.9800 .
C160 H183 0.9800 .
C160 H184 0.9800 .
O17 C161 1.311(6) .
O17 H185 0.8400 .
C161 H186 0.9800 .
C161 H187 0.9800 .
C161 H188 0.9800 .
O18 C162 1.370(5) .
O18 H189 0.8400 .
C162 H190 0.9800 .
C162 H191 0.9800 .
C162 H192 0.9800 .
O19 C163 1.391(5) .
O19 H193 0.8400 .
C163 H194 0.9800 .
C163 H195 0.9800 .
C163 H196 0.9800 .
O20 C164 1.411(5) .
O20 H197 0.8400 .
C164 H198 0.9800 .
C164 H199 0.9800 .
C164 H200 0.9800 .
O21 C165 1.391(5) .
O21 H201 0.8400 .
C165 H202 0.9800 .
C165 H203 0.9800 .
C165 H204 0.9800 .
O22 C166 1.337(5) .
O22 H205 0.8400 .
C166 H206 0.9800 .
C166 H207 0.9800 .
C166 H208 0.9800 .
O23A C167 1.384(8) .
O23A H209 0.8400 .
C167 H210 0.9800 .
C167 H211 0.9800 .
C167 H212 0.9800 .
C168 H214 0.9800 .
C168 H215 0.9800 .
C168 H216 0.9800 .
O24A C169 1.293(8) .
O24A H217 0.8400 .
C169 H218 0.9800 .
C169 H219 0.9800 .
C169 H220 0.9800 .
C170 H222 0.9800 .
C170 H223 0.9800 .
C170 H224 0.9800 .
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_4
O1 Mn1 N1 C25 -24.7(3) . .
O2 Mn1 N1 C25 35(2) . .
N2 Mn1 N1 C25 149.6(3) . .
N16 Mn1 N1 C25 -121.9(3) . .
N33 Mn1 N1 C25 62.8(3) . .
O1 Mn1 N1 C26 154.1(3) . .
O2 Mn1 N1 C26 -146(2) . .
N2 Mn1 N1 C26 -31.7(3) . .
N16 Mn1 N1 C26 56.8(3) . .
N33 Mn1 N1 C26 -118.5(3) . .
O1 Mn1 N2 C29 -34.6(12) . .
O2 Mn1 N2 C29 33.3(3) . .
N1 Mn1 N2 C29 -144.2(3) . .
N16 Mn1 N2 C29 128.8(3) . .
N33 Mn1 N2 C29 -57.3(3) . .
O1 Mn1 N2 C28 142.8(10) . .
O2 Mn1 N2 C28 -149.3(3) . .
N1 Mn1 N2 C28 33.2(3) . .
N16 Mn1 N2 C28 -53.8(3) . .
N33 Mn1 N2 C28 120.0(3) . .
O3 Mn2 N3 C44 -24.6(3) . .
O4 Mn2 N3 C44 37(2) . .
N4 Mn2 N3 C44 152.3(3) . .
N17 Mn2 N3 C44 -119.1(3) . .
N32 Mn2 N3 C44 63.5(3) . .
O3 Mn2 N3 C45 152.8(3) . .
O4 Mn2 N3 C45 -145.9(18) . .
N4 Mn2 N3 C45 -30.4(3) . .
N17 Mn2 N3 C45 58.2(3) . .
N32 Mn2 N3 C45 -119.1(3) . .
O3 Mn2 N4 C48 -8.6(15) . .
O4 Mn2 N4 C48 30.7(3) . .
N3 Mn2 N4 C48 -146.1(3) . .
N17 Mn2 N4 C48 127.3(3) . .
N32 Mn2 N4 C48 -60.4(3) . .
O3 Mn2 N4 C47 169.4(12) . .
O4 Mn2 N4 C47 -151.2(3) . .
N3 Mn2 N4 C47 31.9(3) . .
N17 Mn2 N4 C47 -54.7(3) . .
N32 Mn2 N4 C47 117.6(3) . .
O5 Mn3 N5 C63 -24.6(3) . .
O6 Mn3 N5 C63 28(3) . .
N6 Mn3 N5 C63 149.9(3) . .
N22 Mn3 N5 C63 -121.6(3) . .
N20 Mn3 N5 C63 62.8(3) . .
O5 Mn3 N5 C64 154.2(3) . .
O6 Mn3 N5 C64 -153(3) . .
N6 Mn3 N5 C64 -31.4(3) . .
N22 Mn3 N5 C64 57.1(3) . .
N20 Mn3 N5 C64 -118.5(3) . .
O5 Mn3 N6 C67 -29.3(12) . .
O6 Mn3 N6 C67 32.3(3) . .
N5 Mn3 N6 C67 -145.7(3) . .
N22 Mn3 N6 C67 127.5(3) . .
N20 Mn3 N6 C67 -59.2(3) . .
O5 Mn3 N6 C66 149.3(10) . .
O6 Mn3 N6 C66 -149.0(3) . .
N5 Mn3 N6 C66 32.9(3) . .
N22 Mn3 N6 C66 -53.9(3) . .
N20 Mn3 N6 C66 119.5(3) . .
O7 Mn4 N7 C82 -25.3(3) . .
O8 Mn4 N7 C82 41(2) . .
N8 Mn4 N7 C82 149.9(3) . .
N30 Mn4 N7 C82 -121.6(3) . .
N23 Mn4 N7 C82 62.4(3) 1_554 .
O7 Mn4 N7 C83 153.3(3) . .
O8 Mn4 N7 C83 -141(2) . .
N8 Mn4 N7 C83 -31.5(3) . .
N30 Mn4 N7 C83 57.0(3) . .
N23 Mn4 N7 C83 -119.0(3) 1_554 .
O7 Mn4 N8 C86 -31.6(14) . .
O8 Mn4 N8 C86 32.4(3) . .
N7 Mn4 N8 C86 -144.3(3) . .
N30 Mn4 N8 C86 128.7(3) . .
N23 Mn4 N8 C86 -57.8(3) 1_554 .
O7 Mn4 N8 C85 145.1(12) . .
O8 Mn4 N8 C85 -150.9(3) . .
N7 Mn4 N8 C85 32.3(3) . .
N30 Mn4 N8 C85 -54.7(3) . .
N23 Mn4 N8 C85 118.8(3) 1_554 .
O9 Mn5 N9 C101 -25.4(3) . .
O10 Mn5 N9 C101 38.4(17) . .
N10 Mn5 N9 C101 150.9(3) . .
N26 Mn5 N9 C101 -120.2(3) . .
N21 Mn5 N9 C101 62.6(3) . .
O9 Mn5 N9 C102 152.9(3) . .
O10 Mn5 N9 C102 -143.3(15) . .
N10 Mn5 N9 C102 -30.8(3) . .
N26 Mn5 N9 C102 58.1(3) . .
N21 Mn5 N9 C102 -119.1(3) . .
O9 Mn5 N10 C105 -19.6(16) . .
O10 Mn5 N10 C105 30.7(3) . .
N9 Mn5 N10 C105 -145.5(3) . .
N26 Mn5 N10 C105 127.6(3) . .
N21 Mn5 N10 C105 -59.6(3) . .
O9 Mn5 N10 C104 158.3(13) . .
O10 Mn5 N10 C104 -151.4(3) . .
N9 Mn5 N10 C104 32.4(3) . .
N26 Mn5 N10 C104 -54.5(3) . .
N21 Mn5 N10 C104 118.3(3) . .
O11 Mn6 N11 C120 -24.0(3) . .
O12 Mn6 N11 C120 29(3) . .
N12 Mn6 N11 C120 151.5(3) . .
N29 Mn6 N11 C120 -119.7(3) . .
N25 Mn6 N11 C120 63.5(3) . .
O11 Mn6 N11 C121 153.9(3) . .
O12 Mn6 N11 C121 -153(2) . .
N12 Mn6 N11 C121 -30.7(3) . .
N29 Mn6 N11 C121 58.1(3) . .
N25 Mn6 N11 C121 -118.7(3) . .
O11 Mn6 N12 C124 -18.9(12) . .
O12 Mn6 N12 C124 31.7(3) . .
N11 Mn6 N12 C124 -146.0(3) . .
N29 Mn6 N12 C124 127.5(3) . .
N25 Mn6 N12 C124 -59.9(3) . .
O11 Mn6 N12 C123 159.6(10) . .
O12 Mn6 N12 C123 -149.8(2) . .
N11 Mn6 N12 C123 32.5(3) . .
N29 Mn6 N12 C123 -54.0(2) . .
N25 Mn6 N12 C123 118.6(2) . .
O1 Mn1 N16 C1 -153.0(13) . .
O2 Mn1 N16 C1 117.9(13) . .
N2 Mn1 N16 C1 28.8(13) . .
N1 Mn1 N16 C1 -63.2(13) . .
N33 Mn1 N16 C1 -24.9(18) . .
O3 Mn2 N17 C2 -144.3(14) . .
O4 Mn2 N17 C2 127.6(14) . .
N4 Mn2 N17 C2 39.0(14) . .
N3 Mn2 N17 C2 -53.8(14) . .
N32 Mn2 N17 C2 -34.6(18) . .
O5 Mn3 N20 C5 85.7(8) . .
O6 Mn3 N20 C5 173.7(8) . .
N6 Mn3 N20 C5 -97.4(8) . .
N5 Mn3 N20 C5 -5.0(8) . .
N22 Mn3 N20 C5 -39.2(13) . .
O9 Mn5 N21 C6 82.7(7) . 2_655
O10 Mn5 N21 C6 170.6(7) . 2_655
N10 Mn5 N21 C6 -100.3(7) . 2_655
N9 Mn5 N21 C6 -7.7(7) . 2_655
N26 Mn5 N21 C6 -29.1(13) . 2_655
O5 Mn3 N22 C7 -149.7(12) . .
O6 Mn3 N22 C7 121.6(12) . .
N6 Mn3 N22 C7 32.7(12) . .
N5 Mn3 N22 C7 -59.6(12) . .
N20 Mn3 N22 C7 -25.3(17) . .
O11 Mn6 N25 C10 84.7(7) . 2_664
O12 Mn6 N25 C10 172.2(7) . 2_664
N12 Mn6 N25 C10 -99.0(7) . 2_664
N11 Mn6 N25 C10 -6.2(7) . 2_664
N29 Mn6 N25 C10 -30.0(13) . 2_664
O9 Mn5 N26 C11 -149.2(14) . .
O10 Mn5 N26 C11 122.3(14) . .
N10 Mn5 N26 C11 33.3(14) . .
N9 Mn5 N26 C11 -59.2(14) . .
N21 Mn5 N26 C11 -37.8(19) . .
O11 Mn6 N29 C14 -147.2(13) . .
O12 Mn6 N29 C14 124.6(13) . .
N12 Mn6 N29 C14 35.9(13) . .
N11 Mn6 N29 C14 -56.8(13) . .
N25 Mn6 N29 C14 -33.0(18) . .
O7 Mn4 N30 C15 -150.4(14) . .
O8 Mn4 N30 C15 120.4(14) . .
N8 Mn4 N30 C15 31.4(14) . .
N7 Mn4 N30 C15 -60.7(14) . .
N23 Mn4 N30 C15 -28.4(19) 1_554 .
O3 Mn2 N32 C17 82.9(7) . .
O4 Mn2 N32 C17 170.4(7) . .
N4 Mn2 N32 C17 -100.8(7) . .
N3 Mn2 N32 C17 -8.0(7) . .
N17 Mn2 N32 C17 -27.3(12) . .
O1 Mn1 N33 C18 83.9(7) . 2_765
O2 Mn1 N33 C18 172.3(7) . 2_765
N2 Mn1 N33 C18 -98.5(7) . 2_765
N1 Mn1 N33 C18 -6.4(7) . 2_765
N16 Mn1 N33 C18 -44.7(12) . 2_765
O2 Mn1 O1 C19 -137.5(3) . .
N2 Mn1 O1 C19 -69.6(11) . .
N1 Mn1 O1 C19 40.1(3) . .
N16 Mn1 O1 C19 127.2(3) . .
N33 Mn1 O1 C19 -46.8(3) . .
O1 Mn1 O2 C35 132.6(3) . .
N2 Mn1 O2 C35 -41.8(3) . .
N1 Mn1 O2 C35 73(2) . .
N16 Mn1 O2 C35 -130.3(3) . .
N33 Mn1 O2 C35 45.1(3) . .
O4 Mn2 O3 C38 -139.2(3) . .
N4 Mn2 O3 C38 -99.8(13) . .
N3 Mn2 O3 C38 37.7(3) . .
N17 Mn2 O3 C38 124.4(3) . .
N32 Mn2 O3 C38 -48.0(3) . .
O3 Mn2 O4 C54 132.6(3) . .
N4 Mn2 O4 C54 -44.4(3) . .
N3 Mn2 O4 C54 71.3(19) . .
N17 Mn2 O4 C54 -133.0(3) . .
N32 Mn2 O4 C54 44.5(3) . .
O6 Mn3 O5 C57 -138.4(3) . .
N6 Mn3 O5 C57 -76.8(11) . .
N5 Mn3 O5 C57 39.7(3) . .
N22 Mn3 O5 C57 126.6(3) . .
N20 Mn3 O5 C57 -46.9(3) . .
O5 Mn3 O6 C73 131.5(3) . .
N6 Mn3 O6 C73 -43.1(3) . .
N5 Mn3 O6 C73 79(3) . .
N22 Mn3 O6 C73 -131.6(3) . .
N20 Mn3 O6 C73 44.1(3) . .
O8 Mn4 O7 C76 -136.6(3) . .
N8 Mn4 O7 C76 -72.6(13) . .
N7 Mn4 O7 C76 40.3(3) . .
N30 Mn4 O7 C76 127.4(3) . .
N23 Mn4 O7 C76 -46.3(3) 1_554 .
O7 Mn4 O8 C92 134.0(3) . .
N8 Mn4 O8 C92 -41.3(3) . .
N7 Mn4 O8 C92 68(2) . .
N30 Mn4 O8 C92 -129.8(3) . .
N23 Mn4 O8 C92 46.4(3) 1_554 .
O10 Mn5 O9 C95 -138.1(3) . .
N10 Mn5 O9 C95 -87.8(15) . .
N9 Mn5 O9 C95 38.2(3) . .
N26 Mn5 O9 C95 125.1(3) . .
N21 Mn5 O9 C95 -47.8(3) . .
O9 Mn5 O10 C111 134.6(3) . .
N10 Mn5 O10 C111 -41.9(3) . .
N9 Mn5 O10 C111 70.7(17) . .
N26 Mn5 O10 C111 -130.8(3) . .
N21 Mn5 O10 C111 46.6(3) . .
O12 Mn6 O11 C114 -140.4(3) . .
N12 Mn6 O11 C114 -89.7(11) . .
N11 Mn6 O11 C114 37.4(3) . .
N29 Mn6 O11 C114 124.1(3) . .
N25 Mn6 O11 C114 -48.7(3) . .
O11 Mn6 O12 C130 130.7(3) . .
N12 Mn6 O12 C130 -44.9(3) . .
N11 Mn6 O12 C130 78(3) . .
N29 Mn6 O12 C130 -133.7(3) . .
N25 Mn6 O12 C130 43.3(3) . .
Mn1 N16 C1 Fe1 -39(4) . .
C3 Fe1 C1 N16 -1(4) . .
C4 Fe1 C1 N16 0(3) . .
C5 Fe1 C1 N16 89(3) . .
C6 Fe1 C1 N16 -87(3) . .
C2 Fe1 C1 N16 179(100) . .
Mn2 N17 C2 Fe1 -53(4) . .
C3 Fe1 C2 N17 5(3) . .
C4 Fe1 C2 N17 -3(4) . .
C5 Fe1 C2 N17 -82(3) . .
C6 Fe1 C2 N17 95(3) . .
C1 Fe1 C2 N17 -175(3) . .
C4 Fe1 C3 N18 129(10) . .
C5 Fe1 C3 N18 39(10) . .
C6 Fe1 C3 N18 -144(10) . .
C1 Fe1 C3 N18 130(9) . .
C2 Fe1 C3 N18 -50(10) . .
C3 Fe1 C4 N19 95(11) . .
C5 Fe1 C4 N19 -179(100) . .
C6 Fe1 C4 N19 4(11) . .
C1 Fe1 C4 N19 -85(11) . .
C2 Fe1 C4 N19 102(11) . .
Mn3 N20 C5 Fe1 11(3) . .
C3 Fe1 C5 N20 -3(3) . .
C4 Fe1 C5 N20 -94(3) . .
C6 Fe1 C5 N20 -53(4) . .
C1 Fe1 C5 N20 -179(100) . .
C2 Fe1 C5 N20 81(3) . .
C3 Fe1 C6 N21 -91(3) . 3_664
C4 Fe1 C6 N21 -1(3) . 3_664
C5 Fe1 C6 N21 -42(5) . 3_664
C1 Fe1 C6 N21 84(3) . 3_664
C2 Fe1 C6 N21 -176(3) . 3_664
Mn3 N22 C7 Fe2 -45(4) . .
C9 Fe2 C7 N22 -5(4) . .
C12 Fe2 C7 N22 3(3) . .
C10 Fe2 C7 N22 94(3) . .
C8 Fe2 C7 N22 -83(3) . .
C11 Fe2 C7 N22 -177(100) . .
Mn4 N23 C8 Fe2 14(3) 1_556 .
C9 Fe2 C8 N23 -93(3) . .
C12 Fe2 C8 N23 -3(3) . .
C10 Fe2 C8 N23 -46(4) . .
C11 Fe2 C8 N23 -178(100) . .
C7 Fe2 C8 N23 82(3) . .
C12 Fe2 C9 N24 108(9) . .
C10 Fe2 C9 N24 17(9) . .
C8 Fe2 C9 N24 -166(9) . .
C11 Fe2 C9 N24 -72(9) . .
C7 Fe2 C9 N24 116(8) . .
C9 Fe2 C10 N25 -1(3) . 3_565
C12 Fe2 C10 N25 -91(3) . 3_565
C8 Fe2 C10 N25 -48(4) . 3_565
C11 Fe2 C10 N25 83(3) . 3_565
C7 Fe2 C10 N25 -176(100) . 3_565
Mn5 N26 C11 Fe2 -43(4) . .
C9 Fe2 C11 N26 -1(3) . .
C12 Fe2 C11 N26 -4(4) . .
C10 Fe2 C11 N26 -88(3) . .
C8 Fe2 C11 N26 89(3) . .
C7 Fe2 C11 N26 179(100) . .
C9 Fe2 C12 N27 132(9) . .
C10 Fe2 C12 N27 -141(9) . .
C8 Fe2 C12 N27 42(9) . .
C11 Fe2 C12 N27 135(9) . .
C7 Fe2 C12 N27 -47(9) . .
C16 Fe3 C13 N28 115(7) . .
C15 Fe3 C13 N28 116(6) . .
C18 Fe3 C13 N28 25(7) . .
C17 Fe3 C13 N28 -158(7) . .
C14 Fe3 C13 N28 -65(7) . .
Mn6 N29 C14 Fe3 -47(4) . .
C13 Fe3 C14 N29 3(3) . .
C16 Fe3 C14 N29 -6(4) . .
C15 Fe3 C14 N29 -177(100) . .
C18 Fe3 C14 N29 -83(3) . .
C17 Fe3 C14 N29 93(3) . .
Mn4 N30 C15 Fe3 -47(4) . .
C13 Fe3 C15 N30 3(4) . .
C16 Fe3 C15 N30 5(3) . .
C18 Fe3 C15 N30 94(3) . .
C17 Fe3 C15 N30 -82(3) . .
C14 Fe3 C15 N30 -176(3) . .
C13 Fe3 C16 N31 91(10) . .
C15 Fe3 C16 N31 -89(10) . .
C18 Fe3 C16 N31 177(100) . .
C17 Fe3 C16 N31 0(10) . .
C14 Fe3 C16 N31 100(10) . .
Mn2 N32 C17 Fe3 16(4) . .
C13 Fe3 C17 N32 -94(3) . .
C16 Fe3 C17 N32 -3(3) . .
C15 Fe3 C17 N32 82(3) . .
C18 Fe3 C17 N32 -53(4) . .
C14 Fe3 C17 N32 -178(100) . .
C13 Fe3 C18 N33 -9(3) . 3_674
C16 Fe3 C18 N33 -100(3) . 3_674
C15 Fe3 C18 N33 176(100) . 3_674
C17 Fe3 C18 N33 -50(4) . 3_674
C14 Fe3 C18 N33 76(3) . 3_674
Mn1 O1 C19 C20 147.8(3) . .
Mn1 O1 C19 C24 -35.7(4) . .
O1 C19 C20 C21 173.1(3) . .
C24 C19 C20 C21 -3.6(5) . .
C19 C20 C21 C22 -0.3(5) . .
C20 C21 C22 C23 3.0(5) . .
C20 C21 C22 Br1 -176.3(3) . .
C21 C22 C23 C24 -1.5(6) . .
Br1 C22 C23 C24 177.8(3) . .
O1 C19 C24 C23 -171.5(3) . .
C20 C19 C24 C23 5.0(5) . .
O1 C19 C24 C25 3.2(5) . .
C20 C19 C24 C25 179.8(3) . .
C22 C23 C24 C19 -2.5(5) . .
C22 C23 C24 C25 -177.5(3) . .
C26 N1 C25 C24 -174.1(3) . .
Mn1 N1 C25 C24 4.7(5) . .
C19 C24 C25 N1 12.2(6) . .
C23 C24 C25 N1 -172.9(3) . .
C25 N1 C26 C27 -128.8(3) . .
Mn1 N1 C26 C27 52.4(4) . .
N1 C26 C27 C37 56.9(4) . .
N1 C26 C27 C36 177.9(3) . .
N1 C26 C27 C28 -66.3(4) . .
C29 N2 C28 C27 121.9(3) . .
Mn1 N2 C28 C27 -55.6(4) . .
C37 C27 C28 N2 -55.5(4) . .
C36 C27 C28 N2 -176.9(3) . .
C26 C27 C28 N2 67.9(4) . .
C28 N2 C29 C30 168.8(3) . .
Mn1 N2 C29 C30 -13.8(5) . .
N2 C29 C30 C31 174.5(3) . .
N2 C29 C30 C35 -12.2(6) . .
C35 C30 C31 C32 1.4(5) . .
C29 C30 C31 C32 174.9(3) . .
C30 C31 C32 C33 -2.6(6) . .
C30 C31 C32 Br2 178.0(3) . .
C31 C32 C33 C34 1.7(6) . .
Br2 C32 C33 C34 -179.0(3) . .
C32 C33 C34 C35 0.5(6) . .
Mn1 O2 C35 C30 29.8(4) . .
Mn1 O2 C35 C34 -153.1(3) . .
C31 C30 C35 O2 177.9(3) . .
C29 C30 C35 O2 4.7(5) . .
C31 C30 C35 C34 0.6(5) . .
C29 C30 C35 C34 -172.5(3) . .
C33 C34 C35 O2 -178.9(3) . .
C33 C34 C35 C30 -1.6(5) . .
Mn2 O3 C38 C43 -32.8(5) . .
Mn2 O3 C38 C39 152.9(3) . .
O3 C38 C39 C40 173.3(3) . .
C43 C38 C39 C40 -1.3(5) . .
C38 C39 C40 C41 -0.7(5) . .
C39 C40 C41 C42 1.7(6) . .
C39 C40 C41 Br3 -178.0(3) . .
C40 C41 C42 C43 -0.7(6) . .
Br3 C41 C42 C43 178.9(3) . .
O3 C38 C43 C42 -172.0(3) . .
C39 C38 C43 C42 2.2(5) . .
O3 C38 C43 C44 2.4(5) . .
C39 C38 C43 C44 176.6(3) . .
C41 C42 C43 C38 -1.3(5) . .
C41 C42 C43 C44 -175.9(3) . .
C45 N3 C44 C43 -171.3(3) . .
Mn2 N3 C44 C43 6.1(5) . .
C38 C43 C44 N3 10.7(6) . .
C42 C43 C44 N3 -174.9(3) . .
C44 N3 C45 C46 -131.6(3) . .
Mn2 N3 C45 C46 51.0(4) . .
N3 C45 C46 C47 -66.2(4) . .
N3 C45 C46 C56 56.7(4) . .
N3 C45 C46 C55 177.4(3) . .
C48 N4 C47 C46 123.7(3) . .
Mn2 N4 C47 C46 -54.4(4) . .
C45 C46 C47 N4 68.2(4) . .
C56 C46 C47 N4 -55.1(4) . .
C55 C46 C47 N4 -175.7(3) . .
C47 N4 C48 C49 174.0(3) . .
Mn2 N4 C48 C49 -7.9(5) . .
N4 C48 C49 C54 -16.1(6) . .
N4 C48 C49 C50 169.1(3) . .
C54 C49 C50 C51 1.0(5) . .
C48 C49 C50 C51 176.0(3) . .
C49 C50 C51 C52 -1.1(5) . .
C49 C50 C51 Br4 177.2(3) . .
C50 C51 C52 C53 0.0(6) . .
Br4 C51 C52 C53 -178.3(3) . .
C51 C52 C53 C54 1.1(6) . .
Mn2 O4 C54 C53 -147.8(3) . .
Mn2 O4 C54 C49 34.8(4) . .
C52 C53 C54 O4 -178.6(3) . .
C52 C53 C54 C49 -1.2(5) . .
C50 C49 C54 O4 177.5(3) . .
C48 C49 C54 O4 2.7(5) . .
C50 C49 C54 C53 0.1(5) . .
C48 C49 C54 C53 -174.7(3) . .
Mn3 O5 C57 C58 148.3(3) . .
Mn3 O5 C57 C62 -35.0(5) . .
O5 C57 C58 C59 173.7(3) . .
C62 C57 C58 C59 -3.1(5) . .
C57 C58 C59 C60 -1.2(6) . .
C58 C59 C60 C61 3.6(6) . .
C58 C59 C60 Br5 -176.1(3) . .
C59 C60 C61 C62 -1.5(6) . .
Br5 C60 C61 C62 178.1(3) . .
C60 C61 C62 C57 -2.9(5) . .
C60 C61 C62 C63 -177.6(3) . .
O5 C57 C62 C61 -171.6(3) . .
C58 C57 C62 C61 5.1(5) . .
O5 C57 C62 C63 2.8(6) . .
C58 C57 C62 C63 179.6(3) . .
C64 N5 C63 C62 -174.1(3) . .
Mn3 N5 C63 C62 4.7(5) . .
C61 C62 C63 N5 -173.2(4) . .
C57 C62 C63 N5 12.2(6) . .
C63 N5 C64 C65 -129.2(3) . .
Mn3 N5 C64 C65 52.0(4) . .
N5 C64 C65 C75 57.6(4) . .
N5 C64 C65 C66 -67.1(4) . .
N5 C64 C65 C74 178.2(3) . .
C67 N6 C66 C65 124.0(4) . .
Mn3 N6 C66 C65 -54.7(4) . .
C64 C65 C66 N6 68.1(4) . .
C75 C65 C66 N6 -57.3(4) . .
C74 C65 C66 N6 -177.3(3) . .
C66 N6 C67 C68 170.7(4) . .
Mn3 N6 C67 C68 -10.6(5) . .
N6 C67 C68 C69 170.9(4) . .
N6 C67 C68 C73 -15.5(6) . .
C73 C68 C69 C70 0.6(5) . .
C67 C68 C69 C70 174.4(3) . .
C68 C69 C70 C71 -0.9(6) . .
C68 C69 C70 Br6 178.0(3) . .
C69 C70 C71 C72 0.0(6) . .
Br6 C70 C71 C72 -178.9(3) . .
C70 C71 C72 C73 1.3(5) . .
Mn3 O6 C73 C72 -150.5(3) . .
Mn3 O6 C73 C68 31.1(5) . .
C71 C72 C73 O6 179.9(3) . .
C71 C72 C73 C68 -1.6(5) . .
C69 C68 C73 O6 179.1(3) . .
C67 C68 C73 O6 5.6(6) . .
C69 C68 C73 C72 0.6(5) . .
C67 C68 C73 C72 -172.9(3) . .
Mn4 O7 C76 C81 -35.3(5) . .
Mn4 O7 C76 C77 149.6(3) . .
O7 C76 C77 C78 173.4(3) . .
C81 C76 C77 C78 -1.9(5) . .
C76 C77 C78 C79 -1.4(6) . .
C77 C78 C79 C80 3.0(6) . .
C77 C78 C79 Br7 -176.1(3) . .
C78 C79 C80 C81 -1.1(6) . .
Br7 C79 C80 C81 177.9(3) . .
O7 C76 C81 C80 -171.5(3) . .
C77 C76 C81 C80 3.7(5) . .
O7 C76 C81 C82 2.9(6) . .
C77 C76 C81 C82 178.1(3) . .
C79 C80 C81 C76 -2.3(6) . .
C79 C80 C81 C82 -176.8(3) . .
C83 N7 C82 C81 -172.8(3) . .
Mn4 N7 C82 C81 5.9(5) . .
C76 C81 C82 N7 11.5(6) . .
C80 C81 C82 N7 -174.0(4) . .
C82 N7 C83 C84 -129.0(3) . .
Mn4 N7 C83 C84 52.4(4) . .
N7 C83 C84 C85 -66.9(4) . .
N7 C83 C84 C94 56.8(4) . .
N7 C83 C84 C93 177.4(3) . .
C86 N8 C85 C84 122.0(3) . .
Mn4 N8 C85 C84 -54.8(4) . .
C83 C84 C85 N8 68.4(4) . .
C94 C84 C85 N8 -56.1(4) . .
C93 C84 C85 N8 -176.6(3) . .
C85 N8 C86 C87 169.9(3) . .
Mn4 N8 C86 C87 -13.3(5) . .
N8 C86 C87 C88 174.4(4) . .
N8 C86 C87 C92 -11.5(6) . .
C92 C87 C88 C89 0.8(5) . .
C86 C87 C88 C89 174.9(3) . .
C87 C88 C89 C90 -1.2(6) . .
C87 C88 C89 Br8 178.0(3) . .
C88 C89 C90 C91 0.5(6) . .
Br8 C89 C90 C91 -178.7(3) . .
C89 C90 C91 C92 0.7(6) . .
Mn4 O8 C92 C91 -152.8(3) . .
Mn4 O8 C92 C87 30.2(5) . .
C90 C91 C92 O8 -178.3(3) . .
C90 C91 C92 C87 -1.1(5) . .
C88 C87 C92 O8 177.4(3) . .
C86 C87 C92 O8 3.6(5) . .
C88 C87 C92 C91 0.4(5) . .
C86 C87 C92 C91 -173.5(3) . .
Mn5 O9 C95 C100 -32.2(5) . .
Mn5 O9 C95 C96 151.7(3) . .
O9 C95 C96 C97 172.9(3) . .
C100 C95 C96 C97 -3.3(6) . .
C95 C96 C97 C98 1.4(6) . .
C96 C97 C98 C99 0.4(6) . .
C96 C97 C98 Br9 -178.3(3) . .
C97 C98 C99 C100 -0.2(6) . .
Br9 C98 C99 C100 178.5(3) . .
O9 C95 C100 C99 -172.6(3) . .
C96 C95 C100 C99 3.5(5) . .
O9 C95 C100 C101 1.2(6) . .
C96 C95 C100 C101 177.3(3) . .
C98 C99 C100 C95 -1.8(6) . .
C98 C99 C100 C101 -175.9(3) . .
C102 N9 C101 C100 -171.2(3) . .
Mn5 N9 C101 C100 7.2(5) . .
C95 C100 C101 N9 10.7(6) . .
C99 C100 C101 N9 -175.3(4) . .
C101 N9 C102 C103 -130.4(3) . .
Mn5 N9 C102 C103 51.2(4) . .
N9 C102 C103 C113 56.8(4) . .
N9 C102 C103 C104 -66.1(4) . .
N9 C102 C103 C112 177.9(3) . .
C105 N10 C104 C103 123.3(4) . .
Mn5 N10 C104 C103 -54.7(4) . .
C113 C103 C104 N10 -55.7(4) . .
C102 C103 C104 N10 68.0(4) . .
C112 C103 C104 N10 -176.1(3) . .
C104 N10 C105 C106 172.2(3) . .
Mn5 N10 C105 C106 -9.8(5) . .
N10 C105 C106 C107 171.7(4) . .
N10 C105 C106 C111 -14.0(6) . .
C111 C106 C107 C108 2.0(5) . .
C105 C106 C107 C108 176.4(3) . .
C106 C107 C108 C109 -2.5(6) . .
C106 C107 C108 Br10 177.2(3) . .
C107 C108 C109 C110 1.4(6) . .
Br10 C108 C109 C110 -178.2(3) . .
C108 C109 C110 C111 0.2(6) . .
Mn5 O10 C111 C110 -150.4(3) . .
Mn5 O10 C111 C106 31.9(5) . .
C109 C110 C111 O10 -178.5(3) . .
C109 C110 C111 C106 -0.6(5) . .
C107 C106 C111 O10 177.3(3) . .
C105 C106 C111 O10 3.2(6) . .
C107 C106 C111 C110 -0.4(5) . .
C105 C106 C111 C110 -174.6(3) . .
Mn6 O11 C114 C119 -32.1(5) . .
Mn6 O11 C114 C115 150.6(3) . .
O11 C114 C115 C116 173.5(3) . .
C119 C114 C115 C116 -3.9(5) . .
C114 C115 C116 C117 0.4(6) . .
C115 C116 C117 C118 2.1(6) . .
C115 C116 C117 Br11 -177.9(3) . .
C116 C117 C118 C119 -1.1(6) . .
Br11 C117 C118 C119 178.9(3) . .
O11 C114 C119 C118 -172.4(3) . .
C115 C114 C119 C118 4.9(5) . .
O11 C114 C119 C120 1.4(6) . .
C115 C114 C119 C120 178.7(3) . .
C117 C118 C119 C114 -2.4(5) . .
C117 C118 C119 C120 -176.5(3) . .
C121 N11 C120 C119 -172.7(3) . .
Mn6 N11 C120 C119 5.2(5) . .
C114 C119 C120 N11 11.9(6) . .
C118 C119 C120 N11 -174.1(3) . .
C120 N11 C121 C122 -131.3(3) . .
Mn6 N11 C121 C122 50.8(4) . .
N11 C121 C122 C123 -65.7(4) . .
N11 C121 C122 C131 177.9(3) . .
N11 C121 C122 C132 57.5(4) . .
C124 N12 C123 C122 123.7(3) . .
Mn6 N12 C123 C122 -54.9(4) . .
C131 C122 C123 N12 -176.3(3) . .
C132 C122 C123 N12 -55.5(4) . .
C121 C122 C123 N12 67.8(4) . .
C123 N12 C124 C125 172.8(3) . .
Mn6 N12 C124 C125 -8.7(5) . .
N12 C124 C125 C126 169.2(3) . .
N12 C124 C125 C130 -16.0(6) . .
C130 C125 C126 C127 1.4(5) . .
C124 C125 C126 C127 176.3(3) . .
C125 C126 C127 C128 -2.4(6) . .
C125 C126 C127 Br12 177.1(3) . .
C126 C127 C128 C129 0.9(6) . .
Br12 C127 C128 C129 -178.6(3) . .
C127 C128 C129 C130 1.7(6) . .
Mn6 O12 C130 C125 34.8(4) . .
Mn6 O12 C130 C129 -148.6(3) . .
C126 C125 C130 O12 177.7(3) . .
C124 C125 C130 O12 3.0(5) . .
C126 C125 C130 C129 1.0(5) . .
C124 C125 C130 C129 -173.7(3) . .
C128 C129 C130 O12 -179.3(3) . .
C128 C129 C130 C125 -2.5(5) . .
C137 N34 C133 C134 -176.0(3) . .
C135 N34 C133 C134 -54.6(4) . .
C139 N34 C133 C134 64.4(4) . .
C137 N34 C135 C136 54.7(4) . .
C133 N34 C135 C136 -62.8(4) . .
C139 N34 C135 C136 175.5(3) . .
C135 N34 C137 C138 57.6(4) . .
C133 N34 C137 C138 179.3(3) . .
C139 N34 C137 C138 -60.7(4) . .
C137 N34 C139 C140 -51.7(4) . .
C135 N34 C139 C140 -173.2(3) . .
C133 N34 C139 C140 64.5(4) . .
C147 N35 C141 C142 -53.5(4) . .
C145 N35 C141 C142 -174.4(3) . .
C143 N35 C141 C142 65.4(4) . .
C147 N35 C143 C144 -174.9(3) . .
C145 N35 C143 C144 -53.0(5) . .
C141 N35 C143 C144 63.6(5) . .
C147 N35 C145 C146 55.9(4) . .
C143 N35 C145 C146 -63.1(4) . .
C141 N35 C145 C146 176.5(3) . .
C145 N35 C147 C148 57.4(4) . .
C143 N35 C147 C148 178.9(3) . .
C141 N35 C147 C148 -59.6(4) . .
C155 N36 C149 C150 -53.8(4) . .
C153 N36 C149 C150 -174.9(3) . .
C151 N36 C149 C150 63.7(5) . .
C155 N36 C151 C152 -174.6(4) . .
C153 N36 C151 C152 -53.1(5) . .
C149 N36 C151 C152 65.3(5) . .
C155 N36 C153 C154 58.2(5) . .
C151 N36 C153 C154 -60.1(5) . .
C149 N36 C153 C154 178.5(3) . .
C153 N36 C155 C156 55.2(5) . .
C151 N36 C155 C156 176.7(3) . .
C149 N36 C155 C156 -62.7(4) . .
