#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332661
loop_
_publ_author_name
'Moon, Dohyun'
'Lee, Kyungjae'
'John, Rohith P.'
'Kim, Ghyung Hwa'
'Suh, Byoung Jin'
'Lah, Myoung Soo'
_publ_section_title
;
 Steric Control of a Bridging Ligand for High-Nuclearity Metallamacrocycle
 Formation:  A Highly Puckered 60-Membered Icosanuclear
 Metalladiazamacrocycle
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7991
_journal_page_last               7993
_journal_paper_doi               10.1021/ic060646d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C356 H328 Mn20 N40 O80 S18'
_chemical_formula_weight         8122.46
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.305(6)
_cell_length_b                   39.305(6)
_cell_length_c                   17.810(4)
_cell_measurement_reflns_used    23775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      1.32
_cell_volume                     27514(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            87844
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         23775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1532P)²+19.3478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2239
_reflns_number_gt                20037
_reflns_number_total             23775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060646dsup1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        27515(8)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4332661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
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
Mn1A Mn 0.328219(11) 0.405339(12) 0.93524(2) 0.03058(13) Uani 1 1 d . . .
O1A O 0.33599(5) 0.38616(6) 1.02918(12) 0.0361(5) Uani 1 1 d . . .
O2A O 0.39309(6) 0.47789(6) 1.02701(14) 0.0456(6) Uani 1 1 d . . .
O3A O 0.32524(6) 0.43083(5) 0.84271(12) 0.0364(5) Uani 1 1 d . . .
O4A O 0.37019(6) 0.37405(6) 0.88996(13) 0.0430(5) Uani 1 1 d . . .
N1A N 0.35830(7) 0.44280(7) 0.95937(15) 0.0364(6) Uani 1 1 d . . .
N2A N 0.36575(7) 0.46429(7) 0.89886(15) 0.0390(6) Uani 1 1 d . . .
C1A C 0.34546(8) 0.40251(9) 1.09155(19) 0.0413(7) Uani 1 1 d . . .
C2A C 0.36397(8) 0.43332(9) 1.09215(19) 0.0404(7) Uani 1 1 d . . .
C3A C 0.37412(10) 0.44721(12) 1.1619(2) 0.0568(10) Uani 1 1 d . . .
H3A H 0.3863 0.4681 1.1629 0.068 Uiso 1 1 calc R . .
C4A C 0.36670(14) 0.43114(15) 1.2280(3) 0.0788(15) Uani 1 1 d . . .
H4A H 0.3741 0.4405 1.2743 0.095 Uiso 1 1 calc R . .
C5A C 0.34834(14) 0.40112(15) 1.2269(3) 0.0801(15) Uani 1 1 d . . .
H5A H 0.3429 0.3901 1.2728 0.096 Uiso 1 1 calc R . .
C6A C 0.33794(11) 0.38719(13) 1.1604(2) 0.0595(11) Uani 1 1 d . . .
H6A H 0.3253 0.3666 1.1611 0.071 Uiso 1 1 calc R . .
C7A C 0.37295(8) 0.45208(9) 1.02347(18) 0.0374(7) Uani 1 1 d . . .
C8A C 0.34622(8) 0.45666(8) 0.84109(18) 0.0366(7) Uani 1 1 d . . .
C9A C 0.34764(9) 0.47860(9) 0.77508(19) 0.0429(8) Uani 1 1 d . . .
H9A H 0.3651 0.4952 0.7717 0.052 Uiso 1 1 calc R . .
C10A C 0.32530(9) 0.47610(9) 0.71967(19) 0.0440(8) Uani 1 1 d . . .
H10A H 0.3096 0.4578 0.7220 0.053 Uiso 1 1 calc R . .
C11A C 0.32259(10) 0.49917(10) 0.6547(2) 0.0511(9) Uani 1 1 d . . .
C12A C 0.29400(11) 0.49801(10) 0.6096(2) 0.0531(9) Uani 1 1 d . . .
H12A H 0.2765 0.4821 0.6206 0.064 Uiso 1 1 calc R . .
C13A C 0.29030(13) 0.51963(13) 0.5483(2) 0.0666(12) Uani 1 1 d . . .
H13A H 0.2704 0.5186 0.5181 0.080 Uiso 1 1 calc R . .
C14A C 0.31564(17) 0.54240(16) 0.5319(3) 0.0912(18) Uani 1 1 d . . .
H14A H 0.3132 0.5574 0.4905 0.109 Uiso 1 1 calc R . .
C15A C 0.3440(2) 0.5435(2) 0.5746(4) 0.150(4) Uani 1 1 d . . .
H15A H 0.3613 0.5595 0.5628 0.180 Uiso 1 1 calc R . .
C16A C 0.34838(17) 0.52157(19) 0.6361(3) 0.109(3) Uani 1 1 d . . .
H16A H 0.3688 0.5221 0.6645 0.131 Uiso 1 1 calc R . .
S1A S 0.38557(2) 0.35792(2) 0.82111(5) 0.0421(2) Uani 1 1 d . . .
C17A C 0.35305(10) 0.33062(10) 0.7837(2) 0.0523(9) Uani 1 1 d . . .
H17A H 0.3500 0.3110 0.8168 0.078 Uiso 1 1 calc R . .
H17B H 0.3598 0.3228 0.7336 0.078 Uiso 1 1 calc R . .
H17C H 0.3316 0.3432 0.7801 0.078 Uiso 1 1 calc R . .
C18A C 0.38533(12) 0.38911(11) 0.7482(2) 0.0589(10) Uani 1 1 d . . .
H18A H 0.3619 0.3966 0.7391 0.088 Uiso 1 1 calc R . .
H18B H 0.3947 0.3792 0.7022 0.088 Uiso 1 1 calc R . .
H18C H 0.3992 0.4086 0.7635 0.088 Uiso 1 1 calc R . .
Mn2B Mn 0.413608(14) 0.493355(14) 0.93170(3) 0.04623(16) Uani 1 1 d . A .
O1B O 0.39275(7) 0.53588(7) 0.92534(16) 0.0517(6) Uani 1 1 d . . .
O2B O 0.44236(8) 0.52128(7) 0.71532(17) 0.0602(7) Uani 1 1 d . A .
O3B O 0.43729(6) 0.45067(6) 0.92194(16) 0.0502(6) Uani 1 1 d . A .
O4B O 0.45665(7) 0.51269(7) 0.99680(19) 0.0654(8) Uani 1 1 d . . .
N1B N 0.43134(8) 0.49835(7) 0.83080(19) 0.0483(7) Uani 1 1 d . . .
N2B N 0.44819(9) 0.46935(8) 0.8026(2) 0.0546(8) Uani 1 1 d . A .
C1B C 0.39396(10) 0.55900(9) 0.8710(2) 0.0507(9) Uani 1 1 d . A .
C2B C 0.41096(10) 0.55492(9) 0.8025(2) 0.0514(9) Uani 1 1 d . . .
C3B C 0.41030(12) 0.58137(11) 0.7487(3) 0.0653(11) Uani 1 1 d . A .
H3B H 0.4220 0.5784 0.7025 0.078 Uiso 1 1 calc R . .
C4B C 0.39310(15) 0.61151(12) 0.7618(3) 0.0809(15) Uani 1 1 d . . .
H4B H 0.3924 0.6289 0.7248 0.097 Uiso 1 1 calc R A .
C5B C 0.37664(13) 0.61564(12) 0.8314(3) 0.0739(13) Uani 1 1 d . A .
H5B H 0.3652 0.6364 0.8422 0.089 Uiso 1 1 calc R . .
C6B C 0.37687(11) 0.59005(10) 0.8841(3) 0.0603(10) Uani 1 1 d . . .
H6B H 0.3653 0.5933 0.9303 0.072 Uiso 1 1 calc R A .
C7B C 0.42939(10) 0.52379(9) 0.7811(2) 0.0507(9) Uani 1 1 d . A .
C8B C 0.45003(10) 0.44629(9) 0.8559(3) 0.0535(10) Uani 1 1 d . . .
C9B C 0.46830(11) 0.41446(10) 0.8384(3) 0.0628(11) Uani 1 1 d . A .
H9B H 0.4774 0.4116 0.7894 0.075 Uiso 1 1 calc R . .
C10B C 0.47266(11) 0.38991(10) 0.8872(3) 0.0592(11) Uani 1 1 d . . .
H10B H 0.4621 0.3925 0.9349 0.071 Uiso 1 1 calc R A .
C11B C 0.49261(12) 0.35844(12) 0.8743(4) 0.0782(16) Uani 1 1 d . A .
C12B C 0.49671(14) 0.33549(11) 0.9339(4) 0.0878(18) Uani 1 1 d . . .
H12B H 0.4870 0.3403 0.9816 0.105 Uiso 1 1 calc R A .
C13B C 0.51509(17) 0.30580(16) 0.9229(6) 0.119(3) Uani 1 1 d . A .
H13B H 0.5175 0.2901 0.9630 0.143 Uiso 1 1 calc R . .
C14B C 0.53003(17) 0.29867(16) 0.8537(7) 0.127(3) Uani 1 1 d . . .
H14B H 0.5426 0.2782 0.8468 0.152 Uiso 1 1 calc R A .
C15B C 0.52657(14) 0.32134(16) 0.7953(5) 0.106(2) Uani 1 1 d . A .
H15B H 0.5369 0.3166 0.7482 0.127 Uiso 1 1 calc R . .
C16B C 0.50796(13) 0.35122(13) 0.8053(4) 0.0856(17) Uani 1 1 d . . .
H16B H 0.5057 0.3668 0.7648 0.103 Uiso 1 1 calc R A .
Mn3C Mn 0.464694(17) 0.479253(16) 0.68197(4) 0.05868(19) Uani 1 1 d . . .
O1C O 0.50787(8) 0.49140(7) 0.71516(19) 0.0643(8) Uani 1 1 d . A .
O2C O 0.51984(7) 0.39320(7) 0.62163(18) 0.0611(8) Uani 1 1 d . A .
O3C O 0.42370(7) 0.46011(8) 0.63943(18) 0.0657(8) Uani 1 1 d . A .
O4C O 0.47365(10) 0.50468(10) 0.5724(2) 0.0842(10) Uani 1 1 d . A .
N1C N 0.48206(9) 0.43515(9) 0.6489(2) 0.0591(9) Uani 1 1 d . A .
N2C N 0.45891(8) 0.41631(8) 0.60505(19) 0.0525(8) Uani 1 1 d . . .
C1C C 0.53249(15) 0.47082(14) 0.7382(4) 0.0464(14) Uani 0.671(4) 1 d P A 1
C2C C 0.53673(18) 0.43651(18) 0.7106(4) 0.0527(17) Uani 0.671(4) 1 d P A 1
C3C C 0.56608(18) 0.41799(18) 0.7310(4) 0.0633(17) Uani 0.671(4) 1 d P A 1
H3C H 0.5693 0.3958 0.7111 0.076 Uiso 0.671(4) 1 calc PR A 1
C4C C 0.59016(19) 0.43123(19) 0.7788(5) 0.074(2) Uani 0.671(4) 1 d P A 1
H4C H 0.6100 0.4186 0.7912 0.088 Uiso 0.671(4) 1 calc PR A 1
C5C C 0.5848(2) 0.46406(18) 0.8091(5) 0.073(2) Uani 0.671(4) 1 d P A 1
H5C H 0.6007 0.4730 0.8441 0.088 Uiso 0.671(4) 1 calc PR A 1
C6C C 0.55768(13) 0.48281(11) 0.7892(3) 0.0588(16) Uani 0.671(4) 1 d P A 1
H6C H 0.5552 0.5049 0.8101 0.071 Uiso 0.671(4) 1 calc PR A 1
C71C C 0.54056(13) 0.47532(11) 0.6979(3) 0.068(4) Uani 0.329(4) 1 d PR A 2
C72C C 0.54177(13) 0.44157(11) 0.6747(3) 0.053(4) Uani 0.329(4) 1 d PR A 2
C73C C 0.57208(13) 0.42348(11) 0.6793(3) 0.083(5) Uani 0.329(4) 1 d PR A 2
H73C H 0.5729 0.4004 0.6635 0.099 Uiso 0.329(4) 1 calc PR A 2
C74C C 0.60119(13) 0.43914(11) 0.7070(3) 0.078(5) Uani 0.329(4) 1 d PR A 2
H74C H 0.6219 0.4268 0.7102 0.093 Uiso 0.329(4) 1 calc PR A 2
C75C C 0.59999(13) 0.47289(11) 0.7302(3) 0.102(7) Uani 0.329(4) 1 d PR A 2
H75C H 0.6199 0.4836 0.7491 0.122 Uiso 0.329(4) 1 calc PR A 2
C76C C 0.56967(13) 0.49098(11) 0.7256(3) 0.065(4) Uani 0.329(4) 1 d PR A 2
H76C H 0.5688 0.5140 0.7414 0.078 Uiso 0.329(4) 1 calc PR A 2
C7C C 0.51249(11) 0.42156(11) 0.6539(3) 0.0655(12) Uani 1 1 d . . .
C8C C 0.42933(11) 0.43128(10) 0.6039(2) 0.0544(10) Uani 1 1 d . A .
C9C C 0.40259(10) 0.41593(10) 0.5573(2) 0.0518(9) Uani 1 1 d . . .
H9C H 0.4057 0.3932 0.5403 0.062 Uiso 1 1 calc R A .
C10C C 0.37424(10) 0.43219(9) 0.5378(2) 0.0479(9) Uani 1 1 d . A .
H10C H 0.3711 0.4544 0.5577 0.058 Uiso 1 1 calc R . .
C11C C 0.34752(10) 0.41924(9) 0.4888(2) 0.0463(8) Uani 1 1 d . . .
C12C C 0.32220(12) 0.44100(11) 0.4632(2) 0.0559(10) Uani 1 1 d . A .
H12C H 0.3231 0.4644 0.4762 0.067 Uiso 1 1 calc R . .
C13C C 0.29560(13) 0.42929(12) 0.4190(2) 0.0655(12) Uani 1 1 d . . .
H13C H 0.2786 0.4446 0.4021 0.079 Uiso 1 1 calc R A .
C14C C 0.29386(12) 0.39546(13) 0.3996(2) 0.0635(12) Uani 1 1 d . A .
H14C H 0.2755 0.3874 0.3699 0.076 Uiso 1 1 calc R . .
C15C C 0.31903(11) 0.37303(11) 0.4235(2) 0.0542(9) Uani 1 1 d . . .
H15C H 0.3178 0.3497 0.4102 0.065 Uiso 1 1 calc R A .
C16C C 0.34584(10) 0.38474(9) 0.46651(19) 0.0452(8) Uani 1 1 d . A .
H16C H 0.3633 0.3695 0.4813 0.054 Uiso 1 1 calc R . .
Mn4D Mn 0.485891(16) 0.370167(15) 0.55746(3) 0.05096(17) Uani 1 1 d . A .
O1D O 0.49835(8) 0.39248(7) 0.46966(17) 0.0642(8) Uani 1 1 d . . .
O2D O 0.41532(6) 0.32865(6) 0.40849(13) 0.0425(5) Uani 1 1 d . A .
O3D O 0.46764(7) 0.34296(6) 0.63801(14) 0.0501(6) Uani 1 1 d . . .
O4D O 0.52542(9) 0.33032(8) 0.5415(2) 0.0748(9) Uani 1 1 d . . .
N1D N 0.45010(8) 0.34629(7) 0.50298(16) 0.0447(7) Uani 1 1 d . . .
N2D N 0.43257(8) 0.32160(7) 0.54629(15) 0.0408(6) Uani 1 1 d . A .
C1D C 0.48202(12) 0.39482(9) 0.4051(2) 0.0577(11) Uani 1 1 d . A .
C2D C 0.45383(11) 0.37452(9) 0.3833(2) 0.0499(9) Uani 1 1 d . . .
C3D C 0.43849(13) 0.37975(10) 0.3134(2) 0.0621(11) Uani 1 1 d . A .
H3D H 0.4193 0.3665 0.2999 0.075 Uiso 1 1 calc R . .
C4D C 0.45057(15) 0.40369(12) 0.2636(3) 0.0760(14) Uani 1 1 d . . .
H4D H 0.4399 0.4072 0.2163 0.091 Uiso 1 1 calc R A .
C5D C 0.47975(15) 0.42307(11) 0.2854(3) 0.0762(15) Uani 1 1 d . A .
H5D H 0.4890 0.4392 0.2513 0.091 Uiso 1 1 calc R . .
C6D C 0.49426(14) 0.41900(10) 0.3522(3) 0.0709(14) Uani 1 1 d . . .
H6D H 0.5134 0.4326 0.3650 0.085 Uiso 1 1 calc R A .
C7D C 0.43895(10) 0.34845(8) 0.43348(19) 0.0430(8) Uani 1 1 d . A .
C8D C 0.44355(9) 0.32224(8) 0.61520(19) 0.0417(8) Uani 1 1 d . A .
C9D C 0.42814(9) 0.29836(8) 0.66800(18) 0.0407(7) Uani 1 1 d . . .
H9D H 0.4111 0.2832 0.6503 0.049 Uiso 1 1 calc R A .
C10D C 0.43715(9) 0.29698(8) 0.74063(18) 0.0392(7) Uani 1 1 d . A .
H10D H 0.4536 0.3129 0.7578 0.047 Uiso 1 1 calc R . .
C11D C 0.42358(8) 0.27267(8) 0.79555(18) 0.0360(7) Uani 1 1 d . . .
C12D C 0.42796(9) 0.27927(9) 0.87167(18) 0.0416(7) Uani 1 1 d . A .
H12D H 0.4401 0.2990 0.8870 0.050 Uiso 1 1 calc R . .
C13D C 0.41493(9) 0.25746(9) 0.92524(18) 0.0439(8) Uani 1 1 d . . .
H13D H 0.4178 0.2625 0.9770 0.053 Uiso 1 1 calc R A .
C14D C 0.39775(9) 0.22842(9) 0.90424(19) 0.0430(8) Uani 1 1 d . A .
H14D H 0.3889 0.2134 0.9413 0.052 Uiso 1 1 calc R . .
C15D C 0.39346(8) 0.22123(8) 0.82842(19) 0.0396(7) Uani 1 1 d . . .
H15D H 0.3817 0.2012 0.8137 0.048 Uiso 1 1 calc R A .
C16D C 0.40620(8) 0.24313(8) 0.77411(18) 0.0371(7) Uani 1 1 d . A .
H16D H 0.4031 0.2381 0.7224 0.045 Uiso 1 1 calc R . .
Mn5E Mn 0.402753(12) 0.287928(11) 0.46907(3) 0.03304(14) Uani 1 1 d . . .
O1E O 0.36025(6) 0.30334(5) 0.50183(13) 0.0409(5) Uani 1 1 d . A .
O2E O 0.37100(5) 0.20523(5) 0.59788(11) 0.0318(4) Uani 1 1 d . A .
O3E O 0.44484(6) 0.26521(6) 0.44452(12) 0.0386(5) Uani 1 1 d . A .
O4E O 0.37911(7) 0.26585(7) 0.36838(14) 0.0536(6) Uani 1 1 d . A .
N1E N 0.39732(7) 0.24649(6) 0.52832(14) 0.0314(5) Uani 1 1 d . A .
N2E N 0.42386(6) 0.22259(6) 0.51989(14) 0.0321(5) Uani 1 1 d . . .
C1E C 0.34074(8) 0.29173(8) 0.55719(17) 0.0341(6) Uani 1 1 d . . .
C2E C 0.34459(8) 0.25950(7) 0.59123(17) 0.0320(6) Uani 1 1 d . A .
C3E C 0.32248(9) 0.24978(8) 0.6491(2) 0.0420(8) Uani 1 1 d . . .
H3E H 0.3253 0.2282 0.6724 0.050 Uiso 1 1 calc R A .
C4E C 0.29657(10) 0.27100(9) 0.6729(2) 0.0490(9) Uani 1 1 d . A .
H4E H 0.2819 0.2642 0.7124 0.059 Uiso 1 1 calc R . .
C5E C 0.29224(9) 0.30262(9) 0.6382(2) 0.0457(8) Uani 1 1 d . . .
H5E H 0.2742 0.3171 0.6534 0.055 Uiso 1 1 calc R A .
C6E C 0.31402(9) 0.31273(8) 0.58212(19) 0.0414(7) Uani 1 1 d . A .
H6E H 0.3110 0.3344 0.5596 0.050 Uiso 1 1 calc R . .
C7E C 0.37181(8) 0.23569(7) 0.57103(16) 0.0296(6) Uani 1 1 d . . .
C8E C 0.44767(8) 0.23505(8) 0.47626(17) 0.0354(7) Uani 1 1 d . A .
C9E C 0.47791(9) 0.21461(9) 0.46373(19) 0.0404(7) Uani 1 1 d . . .
H9E H 0.4790 0.1925 0.4850 0.048 Uiso 1 1 calc R A .
C10E C 0.50451(10) 0.22598(10) 0.4230(2) 0.0505(9) Uani 1 1 d . A .
H10E H 0.5026 0.2482 0.4022 0.061 Uiso 1 1 calc R . .
C11E C 0.53594(10) 0.20743(11) 0.4078(2) 0.0561(10) Uani 1 1 d . . .
C12E C 0.56118(13) 0.22400(14) 0.3664(3) 0.0832(16) Uani 1 1 d . A .
H12E H 0.5577 0.2468 0.3501 0.100 Uiso 1 1 calc R . .
C13E C 0.59133(14) 0.20731(17) 0.3489(4) 0.104(2) Uani 1 1 d . . .
H13E H 0.6084 0.2185 0.3203 0.124 Uiso 1 1 calc R A .
C14E C 0.59646(13) 0.17431(17) 0.3732(4) 0.0938(18) Uani 1 1 d . A .
H14E H 0.6173 0.1631 0.3621 0.113 Uiso 1 1 calc R . .
C15E C 0.57166(12) 0.15736(14) 0.4135(3) 0.0719(12) Uani 1 1 d . . .
H15E H 0.5752 0.1346 0.4297 0.086 Uiso 1 1 calc R A .
C16E C 0.54157(11) 0.17395(12) 0.4299(3) 0.0616(11) Uani 1 1 d . A .
H16E H 0.5243 0.1622 0.4569 0.074 Uiso 1 1 calc R . .
S1B S 0.47896(4) 0.54264(5) 1.01933(11) 0.0462(5) Uani 0.671(4) 1 d P A 1
C17B C 0.49935(18) 0.55276(18) 0.9337(4) 0.0623(17) Uani 0.671(4) 1 d P A 1
H17D H 0.5144 0.5340 0.9192 0.093 Uiso 0.671(4) 1 calc PR A 1
H17E H 0.5127 0.5736 0.9400 0.093 Uiso 0.671(4) 1 calc PR A 1
H17F H 0.4822 0.5563 0.8946 0.093 Uiso 0.671(4) 1 calc PR A 1
C18B C 0.45147(16) 0.57845(16) 1.0259(4) 0.0646(19) Uani 0.671(4) 1 d P A 1
H18D H 0.4358 0.5785 0.9831 0.097 Uiso 0.671(4) 1 calc PR A 1
H18E H 0.4650 0.5994 1.0256 0.097 Uiso 0.671(4) 1 calc PR A 1
H18F H 0.4384 0.5772 1.0727 0.097 Uiso 0.671(4) 1 calc PR A 1
S11B S 0.47248(12) 0.52706(16) 1.0539(3) 0.0784(16) Uani 0.329(4) 1 d P A 2
C27B C 0.4723(5) 0.4890(5) 1.1138(9) 0.091(6) Uani 0.329(4) 1 d P A 2
H27A H 0.4501 0.4779 1.1108 0.136 Uiso 0.329(4) 1 calc PR A 2
H27B H 0.4769 0.4956 1.1659 0.136 Uiso 0.329(4) 1 calc PR A 2
H27C H 0.4900 0.4732 1.0966 0.136 Uiso 0.329(4) 1 calc PR A 2
C28B C 0.4363(7) 0.5489(7) 1.0933(11) 0.125(9) Uani 0.329(4) 1 d P A 2
H28A H 0.4273 0.5651 1.0565 0.188 Uiso 0.329(4) 1 calc PR A 2
H28B H 0.4433 0.5612 1.1386 0.188 Uiso 0.329(4) 1 calc PR A 2
H28C H 0.4187 0.5323 1.1063 0.188 Uiso 0.329(4) 1 calc PR A 2
S1C S 0.43982(6) 0.50566(6) 0.52137(12) 0.0481(8) Uani 0.427(4) 1 d P A 1
C17C C 0.4461(5) 0.4783(5) 0.4448(12) 0.056(4) Uani 0.427(4) 1 d P A 1
H17G H 0.4697 0.4801 0.4274 0.084 Uiso 0.427(4) 1 calc PR A 1
H17H H 0.4306 0.4846 0.4040 0.084 Uiso 0.427(4) 1 calc PR A 1
H17I H 0.4415 0.4548 0.4603 0.084 Uiso 0.427(4) 1 calc PR A 1
C18C C 0.4489(3) 0.5463(3) 0.4738(7) 0.071(3) Uani 0.427(4) 1 d P A 1
H18G H 0.4436 0.5652 0.5076 0.106 Uiso 0.427(4) 1 calc PR A 1
H18H H 0.4349 0.5481 0.4284 0.106 Uiso 0.427(4) 1 calc PR A 1
H18I H 0.4730 0.5471 0.4600 0.106 Uiso 0.427(4) 1 calc PR A 1
S11C S 0.46144(8) 0.52342(7) 0.50138(17) 0.0884(10) Uani 0.573(4) 1 d P A 2
C27C C 0.4220(4) 0.5405(5) 0.5321(10) 0.147(6) Uani 0.573(4) 1 d P A 2
H27D H 0.4105 0.5239 0.5645 0.220 Uiso 0.573(4) 1 calc PR A 2
H27E H 0.4076 0.5454 0.4885 0.220 Uiso 0.573(4) 1 calc PR A 2
H27F H 0.4261 0.5615 0.5603 0.220 Uiso 0.573(4) 1 calc PR A 2
C28C C 0.4443(7) 0.4891(5) 0.4472(15) 0.128(10) Uani 0.573(4) 1 d P A 2
H28D H 0.4591 0.4692 0.4521 0.193 Uiso 0.573(4) 1 calc PR A 2
H28E H 0.4430 0.4959 0.3944 0.193 Uiso 0.573(4) 1 calc PR A 2
H28F H 0.4215 0.4835 0.4656 0.193 Uiso 0.573(4) 1 calc PR A 2
S1D S 0.55047(10) 0.32332(8) 0.4860(2) 0.1042(11) Uani 0.50 1 d P A 1
C17D C 0.5381(6) 0.3258(5) 0.3996(8) 0.164(9) Uani 0.50 1 d P A 1
H17J H 0.5159 0.3147 0.3943 0.246 Uiso 0.50 1 calc PR A 1
H17K H 0.5547 0.3145 0.3672 0.246 Uiso 0.50 1 calc PR A 1
H17L H 0.5361 0.3498 0.3851 0.246 Uiso 0.50 1 calc PR A 1
C18D C 0.5753(4) 0.3616(4) 0.4749(13) 0.165(9) Uani 0.50 1 d P A 1
H18J H 0.5604 0.3804 0.4604 0.248 Uiso 0.50 1 calc PR A 1
H18K H 0.5925 0.3581 0.4359 0.248 Uiso 0.50 1 calc PR A 1
H18L H 0.5866 0.3671 0.5225 0.248 Uiso 0.50 1 calc PR A 1
S1E S 0.34397(6) 0.27467(6) 0.33831(12) 0.0563(7) Uani 0.486(4) 1 d P A 1
C17E C 0.3473(4) 0.3119(3) 0.2858(7) 0.076(3) Uani 0.486(4) 1 d P A 1
H17M H 0.3615 0.3284 0.3128 0.114 Uiso 0.486(4) 1 calc PR A 1
H17N H 0.3246 0.3216 0.2779 0.114 Uiso 0.486(4) 1 calc PR A 1
H17O H 0.3577 0.3068 0.2371 0.114 Uiso 0.486(4) 1 calc PR A 1
C18E C 0.3372(3) 0.2446(3) 0.2629(6) 0.079(3) Uani 0.486(4) 1 d P A 1
H18M H 0.3546 0.2479 0.2241 0.119 Uiso 0.486(4) 1 calc PR A 1
H18N H 0.3146 0.2482 0.2411 0.119 Uiso 0.486(4) 1 calc PR A 1
H18O H 0.3388 0.2214 0.2826 0.119 Uiso 0.486(4) 1 calc PR A 1
S11E S 0.38097(8) 0.26311(7) 0.28821(13) 0.0795(9) Uani 0.514(4) 1 d P A 2
C27E C 0.3684(5) 0.3043(3) 0.2566(8) 0.109(5) Uani 0.514(4) 1 d P A 2
H27G H 0.3436 0.3050 0.2509 0.164 Uiso 0.514(4) 1 calc PR A 2
H27H H 0.3792 0.3091 0.2081 0.164 Uiso 0.514(4) 1 calc PR A 2
H27I H 0.3755 0.3214 0.2934 0.164 Uiso 0.514(4) 1 calc PR A 2
C28E C 0.4191(4) 0.2650(6) 0.2703(10) 0.171(9) Uani 0.514(4) 1 d P A 2
H28G H 0.4232 0.2830 0.2333 0.256 Uiso 0.514(4) 1 calc PR A 2
H28H H 0.4267 0.2431 0.2499 0.256 Uiso 0.514(4) 1 calc PR A 2
H28I H 0.4318 0.2700 0.3163 0.256 Uiso 0.514(4) 1 calc PR A 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'
S S 0.1246 0.1234 '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'
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
O1A Mn1A O3A 170.80(10) . .
O1A Mn1A N1A 90.48(11) . .
O3A Mn1A N1A 80.33(10) . .
O1A Mn1A O2E 95.79(9) . 8_657
O3A Mn1A O2E 93.41(9) . 8_657
N1A Mn1A O2E 173.02(11) . 8_657
O1A Mn1A O4A 88.86(9) . .
O3A Mn1A O4A 91.30(9) . .
N1A Mn1A O4A 92.78(10) . .
O2E Mn1A O4A 90.43(9) 8_657 .
O1A Mn1A N2E 87.58(10) . 8_657
O3A Mn1A N2E 94.63(10) . 8_657
N1A Mn1A N2E 102.42(10) . 8_657
O2E Mn1A N2E 74.86(9) 8_657 8_657
O4A Mn1A N2E 164.41(9) . 8_657
C1A O1A Mn1A 126.7(2) . .
C7A O2A Mn2B 116.8(2) . .
C8A O3A Mn1A 112.5(2) . .
S1A O4A Mn1A 146.14(15) . .
C7A N1A N2A 113.9(3) . .
C7A N1A Mn1A 131.6(2) . .
N2A N1A Mn1A 114.5(2) . .
C8A N2A N1A 110.0(3) . .
C8A N2A Mn2B 142.7(2) . .
N1A N2A Mn2B 106.12(18) . .
O1A C1A C6A 117.6(3) . .
O1A C1A C2A 124.2(3) . .
C6A C1A C2A 118.1(3) . .
C1A C2A C3A 118.8(3) . .
C1A C2A C7A 123.1(3) . .
C3A C2A C7A 118.0(3) . .
C4A C3A C2A 121.2(4) . .
C3A C4A C5A 119.6(4) . .
C6A C5A C4A 120.7(4) . .
C5A C6A C1A 121.6(4) . .
O2A C7A N1A 121.6(3) . .
O2A C7A C2A 120.1(3) . .
N1A C7A C2A 118.2(3) . .
O3A C8A N2A 121.8(3) . .
O3A C8A C9A 120.0(3) . .
N2A C8A C9A 118.2(3) . .
C10A C9A C8A 122.1(3) . .
C9A C10A C11A 126.0(3) . .
C12A C11A C16A 118.5(4) . .
C12A C11A C10A 119.7(3) . .
C16A C11A C10A 121.8(4) . .
C11A C12A C13A 121.4(4) . .
C14A C13A C12A 119.3(5) . .
C15A C14A C13A 120.1(5) . .
C14A C15A C16A 121.4(6) . .
C11A C16A C15A 119.2(5) . .
O4A S1A C18A 107.49(17) . .
O4A S1A C17A 105.55(16) . .
C18A S1A C17A 97.8(2) . .
O1B Mn2B O3B 170.88(13) . .
O1B Mn2B N1B 90.64(13) . .
O3B Mn2B N1B 80.25(13) . .
O1B Mn2B O2A 98.53(11) . .
O3B Mn2B O2A 90.39(11) . .
N1B Mn2B O2A 167.22(11) . .
O1B Mn2B O4B 93.49(12) . .
O3B Mn2B O4B 88.66(11) . .
N1B Mn2B O4B 100.26(13) . .
O2A Mn2B O4B 88.11(12) . .
O1B Mn2B N2A 94.06(11) . .
O3B Mn2B N2A 86.51(10) . .
N1B Mn2B N2A 96.31(11) . .
O2A Mn2B N2A 74.28(10) . .
O4B Mn2B N2A 161.69(12) . .
C1B O1B Mn2B 129.9(3) . .
C7B O2B Mn3C 121.3(3) . .
C8B O3B Mn2B 112.7(2) . .
S11B O4B S1B 36.3(3) . .
S11B O4B Mn2B 157.2(3) . .
S1B O4B Mn2B 148.7(2) . .
C7B N1B N2B 113.3(3) . .
C7B N1B Mn2B 132.0(3) . .
N2B N1B Mn2B 114.7(2) . .
C8B N2B N1B 109.1(3) . .
C8B N2B Mn3C 141.5(3) . .
N1B N2B Mn3C 109.3(2) . .
O1B C1B C2B 125.0(4) . .
O1B C1B C6B 117.0(4) . .
C2B C1B C6B 118.0(4) . .
C1B C2B C3B 119.8(4) . .
C1B C2B C7B 123.7(4) . .
C3B C2B C7B 116.4(4) . .
C4B C3B C2B 121.7(5) . .
C3B C4B C5B 118.1(5) . .
C6B C5B C4B 120.9(4) . .
C5B C6B C1B 121.5(4) . .
O2B C7B N1B 121.7(4) . .
O2B C7B C2B 119.7(4) . .
N1B C7B C2B 118.6(4) . .
O3B C8B N2B 123.0(4) . .
O3B C8B C9B 119.6(4) . .
N2B C8B C9B 117.4(4) . .
C10B C9B C8B 123.3(5) . .
C9B C10B C11B 125.6(5) . .
C16B C11B C12B 119.1(5) . .
C16B C11B C10B 122.2(5) . .
C12B C11B C10B 118.7(5) . .
C13B C12B C11B 119.6(7) . .
C12B C13B C14B 121.0(8) . .
C15B C14B C13B 119.8(6) . .
C14B C15B C16B 120.1(8) . .
C15B C16B C11B 120.6(7) . .
O1C Mn3C O3C 170.18(13) . .
O1C Mn3C N1C 90.27(14) . .
O3C Mn3C N1C 80.08(13) . .
O1C Mn3C O2B 95.50(13) . .
O3C Mn3C O2B 94.21(13) . .
N1C Mn3C O2B 173.81(13) . .
O1C Mn3C O4C 91.09(15) . .
O3C Mn3C O4C 87.88(16) . .
N1C Mn3C O4C 94.55(15) . .
O2B Mn3C O4C 87.59(13) . .
O1C Mn3C N2B 90.22(14) . .
O3C Mn3C N2B 93.78(13) . .
N1C Mn3C N2B 103.43(14) . .
O2B Mn3C N2B 74.39(12) . .
O4C Mn3C N2B 161.97(13) . .
C1C O1C C71C 33.0(3) . .
C1C O1C Mn3C 127.4(3) . .
C71C O1C Mn3C 128.5(2) . .
C7C O2C Mn4D 120.2(3) . .
C8C O3C Mn3C 112.5(3) . .
S11C O4C S1C 42.96(16) . .
S11C O4C Mn3C 152.6(3) . .
S1C O4C Mn3C 112.1(2) . .
C7C N1C N2C 114.3(3) . .
C7C N1C Mn3C 131.2(3) . .
N2C N1C Mn3C 114.1(3) . .
C8C N2C N1C 110.3(3) . .
C8C N2C Mn4D 140.7(3) . .
N1C N2C Mn4D 109.0(2) . .
O1C C1C C6C 120.2(5) . .
O1C C1C C2C 123.2(5) . .
C6C C1C C2C 116.5(6) . .
C3C C2C C1C 119.2(6) . .
C3C C2C C7C 119.2(6) . .
C1C C2C C7C 121.3(6) . .
C4C C3C C2C 121.8(6) . .
C3C C4C C5C 118.7(7) . .
C6C C5C C4C 121.1(6) . .
C5C C6C C1C 122.6(5) . .
C76C C71C C72C 120.0 . .
C76C C71C O1C 117.13(18) . .
C72C C71C O1C 120.29(18) . .
C73C C72C C71C 120.0 . .
C73C C72C C7C 114.9(3) . .
C71C C72C C7C 124.7(3) . .
C72C C73C C74C 120.0 . .
C75C C74C C73C 120.0 . .
C76C C75C C74C 120.0 . .
C75C C76C C71C 120.0 . .
O2C C7C N1C 121.8(4) . .
O2C C7C C72C 114.1(4) . .
N1C C7C C72C 121.5(4) . .
O2C C7C C2C 119.7(5) . .
N1C C7C C2C 117.5(4) . .
C72C C7C C2C 27.3(3) . .
N2C C8C O3C 122.1(4) . .
N2C C8C C9C 117.5(4) . .
O3C C8C C9C 120.3(4) . .
C10C C9C C8C 123.4(4) . .
C9C C10C C11C 126.3(4) . .
C12C C11C C16C 117.7(4) . .
C12C C11C C10C 119.9(4) . .
C16C C11C C10C 122.4(4) . .
C13C C12C C11C 121.4(4) . .
C14C C13C C12C 120.1(4) . .
C13C C14C C15C 120.0(4) . .
C16C C15C C14C 120.0(4) . .
C15C C16C C11C 120.7(4) . .
O1D Mn4D O3D 170.38(12) . .
O1D Mn4D N1D 89.91(13) . .
O3D Mn4D N1D 80.50(11) . .
O1D Mn4D O2C 95.30(13) . .
O3D Mn4D O2C 94.30(12) . .
N1D Mn4D O2C 174.51(12) . .
O1D Mn4D O4D 92.32(14) . .
O3D Mn4D O4D 87.97(13) . .
N1D Mn4D O4D 95.81(13) . .
O2C Mn4D O4D 85.71(13) . .
O1D Mn4D N2C 93.46(13) . .
O3D Mn4D N2C 89.51(12) . .
N1D Mn4D N2C 103.51(12) . .
O2C Mn4D N2C 74.52(12) . .
O4D Mn4D N2C 159.82(13) . .
C1D O1D Mn4D 129.6(2) . .
C7D O2D Mn5E 118.4(2) . .
C8D O3D Mn4D 112.5(2) . .
S1D O4D Mn4D 135.2(3) . .
C7D N1D N2D 113.2(3) . .
C7D N1D Mn4D 132.6(2) . .
N2D N1D Mn4D 114.2(2) . .
C8D N2D N1D 109.8(3) . .
C8D N2D Mn5E 139.8(2) . .
N1D N2D Mn5E 108.9(2) . .
O1D C1D C2D 125.4(3) . .
O1D C1D C6D 117.3(4) . .
C2D C1D C6D 117.3(5) . .
C3D C2D C1D 119.8(3) . .
C3D C2D C7D 118.0(4) . .
C1D C2D C7D 122.2(4) . .
C4D C3D C2D 121.7(5) . .
C3D C4D C5D 117.7(5) . .
C6D C5D C4D 121.5(4) . .
C5D C6D C1D 121.9(5) . .
O2D C7D N1D 121.7(3) . .
O2D C7D C2D 119.6(3) . .
N1D C7D C2D 118.8(3) . .
N2D C8D O3D 122.9(3) . .
N2D C8D C9D 117.2(3) . .
O3D C8D C9D 119.9(3) . .
C10D C9D C8D 122.5(3) . .
C9D C10D C11D 124.9(3) . .
C12D C11D C16D 118.7(3) . .
C12D C11D C10D 118.9(3) . .
C16D C11D C10D 122.4(3) . .
C13D C12D C11D 120.8(3) . .
C14D C13D C12D 120.6(3) . .
C13D C14D C15D 119.4(3) . .
C16D C15D C14D 120.5(3) . .
C15D C16D C11D 120.0(3) . .
O1E Mn5E O3E 170.43(9) . .
O1E Mn5E N1E 90.23(10) . .
O3E Mn5E N1E 80.22(10) . .
O1E Mn5E O2D 97.47(10) . .
O3E Mn5E O2D 92.10(10) . .
N1E Mn5E O2D 171.86(11) . .
O1E Mn5E O4E 90.28(11) . .
O3E Mn5E O4E 89.70(10) . .
N1E Mn5E O4E 93.74(10) . .
O2D Mn5E O4E 88.86(10) . .
O1E Mn5E N2D 94.84(11) . .
O3E Mn5E N2D 87.95(11) . .
N1E Mn5E N2D 102.61(10) . .
O2D Mn5E N2D 74.23(10) . .
O4E Mn5E N2D 162.82(10) . .
C1E O1E Mn5E 129.4(2) . .
C7E O2E Mn1A 119.37(18) . 7_567
C8E O3E Mn5E 113.03(19) . .
S11E O4E S1E 73.3(2) . .
S11E O4E Mn5E 145.1(2) . .
S1E O4E Mn5E 125.52(18) . .
C7E N1E N2E 114.0(2) . .
C7E N1E Mn5E 131.2(2) . .
N2E N1E Mn5E 114.64(18) . .
C8E N2E N1E 110.0(2) . .
C8E N2E Mn1A 140.0(2) . 7_567
N1E N2E Mn1A 108.11(16) . 7_567
O1E C1E C6E 117.6(3) . .
O1E C1E C2E 124.4(3) . .
C6E C1E C2E 118.1(3) . .
C3E C2E C1E 119.6(3) . .
C3E C2E C7E 117.3(3) . .
C1E C2E C7E 123.0(3) . .
C4E C3E C2E 121.2(3) . .
C3E C4E C5E 119.4(3) . .
C6E C5E C4E 120.2(3) . .
C5E C6E C1E 121.6(3) . .
O2E C7E N1E 121.8(3) . .
O2E C7E C2E 118.9(3) . .
N1E C7E C2E 119.2(3) . .
N2E C8E O3E 122.0(3) . .
N2E C8E C9E 117.9(3) . .
O3E C8E C9E 120.1(3) . .
C10E C9E C8E 122.3(3) . .
C9E C10E C11E 126.2(4) . .
C16E C11E C12E 118.5(4) . .
C16E C11E C10E 123.7(4) . .
C12E C11E C10E 117.8(4) . .
C13E C12E C11E 120.2(5) . .
C14E C13E C12E 119.8(5) . .
C15E C14E C13E 120.8(5) . .
C14E C15E C16E 119.1(5) . .
C15E C16E C11E 121.5(4) . .
O4B S1B C17B 102.0(3) . .
O4B S1B C18B 106.2(2) . .
C17B S1B C18B 98.9(4) . .
O4B S11B C28B 97.6(9) . .
O4B S11B C27B 95.6(7) . .
C28B S11B C27B 99.2(11) . .
O4C S1C C17C 108.0(8) . .
O4C S1C C18C 96.9(4) . .
C17C S1C C18C 98.4(8) . .
O4C S11C C27C 101.5(6) . .
O4C S11C C28C 101.5(9) . .
C27C S11C C28C 97.0(11) . .
O4D S1D C17D 116.1(7) . .
O4D S1D C18D 106.9(6) . .
C17D S1D C18D 90.5(11) . .
O4E S1E C17E 108.1(5) . .
O4E S1E C18E 104.2(4) . .
C17E S1E C18E 99.3(6) . .
O4E S11E C28E 104.6(7) . .
O4E S11E C27E 103.4(6) . .
C28E S11E C27E 99.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1A 1.860(2) .
Mn1A O3A 1.932(2) .
Mn1A N1A 1.937(3) .
Mn1A O2E 1.974(2) 8_657
Mn1A O4A 2.210(2) .
Mn1A N2E 2.271(3) 8_657
O1A C1A 1.336(4) .
O2A C7A 1.288(4) .
O2A Mn2B 1.975(3) .
O3A C8A 1.308(4) .
O4A S1A 1.507(2) .
N1A C7A 1.330(4) .
N1A N2A 1.400(4) .
N2A C8A 1.318(4) .
N2A Mn2B 2.277(3) .
C1A C6A 1.398(5) .
C1A C2A 1.413(5) .
C2A C3A 1.415(5) .
C2A C7A 1.471(5) .
C3A C4A 1.367(6) .
C4A C5A 1.383(7) .
C5A C6A 1.366(6) .
C8A C9A 1.459(5) .
C9A C10A 1.325(5) .
C10A C11A 1.474(5) .
C11A C12A 1.382(6) .
C11A C16A 1.383(6) .
C12A C13A 1.391(6) .
C13A C14A 1.371(8) .
C14A C15A 1.349(9) .
C15A C16A 1.405(7) .
S1A C18A 1.786(4) .
S1A C17A 1.797(4) .
Mn2B O1B 1.865(3) .
Mn2B O3B 1.926(3) .
Mn2B N1B 1.938(3) .
Mn2B O4B 2.187(3) .
O1B C1B 1.328(5) .
O2B C7B 1.281(5) .
O2B Mn3C 1.963(3) .
O3B C8B 1.290(5) .
O4B S11B 1.319(5) .
O4B S1B 1.522(3) .
N1B C7B 1.338(5) .
N1B N2B 1.410(4) .
N2B C8B 1.314(5) .
N2B Mn3C 2.278(4) .
C1B C2B 1.401(6) .
C1B C6B 1.412(6) .
C2B C3B 1.414(6) .
C2B C7B 1.472(5) .
C3B C4B 1.384(7) .
C4B C5B 1.409(7) .
C5B C6B 1.376(7) .
C8B C9B 1.476(6) .
C9B C10B 1.309(6) .
C10B C11B 1.483(6) .
C11B C16B 1.399(9) .
C11B C12B 1.403(8) .
C12B C13B 1.387(8) .
C13B C14B 1.394(13) .
C14B C15B 1.376(12) .
C15B C16B 1.395(7) .
Mn3C O1C 1.859(3) .
Mn3C O3C 1.933(3) .
Mn3C N1C 1.954(4) .
Mn3C O4C 2.220(4) .
O1C C1C 1.326(7) .
O1C C71C 1.465(6) .
O2C C7C 1.287(5) .
O2C Mn4D 1.976(3) .
O3C C8C 1.317(5) .
O4C S11C 1.541(5) .
O4C S1C 1.611(5) .
N1C C7C 1.313(6) .
N1C N2C 1.410(4) .
N2C C8C 1.303(5) .
N2C Mn4D 2.265(3) .
C1C C6C 1.425(7) .
C1C C2C 1.445(9) .
C2C C3C 1.412(10) .
C2C C7C 1.508(8) .
C3C C4C 1.376(9) .
C4C C5C 1.415(10) .
C5C C6C 1.345(9) .
C71C C76C 1.3900 .
C71C C72C 1.3900 .
C72C C73C 1.3899 .
C72C C7C 1.442(6) .
C73C C74C 1.3900 .
C74C C75C 1.3900 .
C75C C76C 1.3899 .
C8C C9C 1.469(6) .
C9C C10C 1.331(6) .
C10C C11C 1.458(6) .
C11C C12C 1.389(6) .
C11C C16C 1.414(5) .
C12C C13C 1.387(7) .
C13C C14C 1.375(7) .
C14C C15C 1.392(6) .
C15C C16C 1.382(6) .
Mn4D O1D 1.859(3) .
Mn4D O3D 1.928(2) .
Mn4D N1D 1.950(3) .
Mn4D O4D 2.225(4) .
O1D C1D 1.320(6) .
O2D C7D 1.291(4) .
O2D Mn5E 1.992(2) .
O3D C8D 1.313(4) .
O4D S1D 1.421(4) .
N1D C7D 1.316(5) .
N1D N2D 1.418(4) .
N2D C8D 1.301(5) .
N2D Mn5E 2.240(3) .
C1D C2D 1.420(6) .
C1D C6D 1.422(5) .
C2D C3D 1.398(6) .
C2D C7D 1.480(4) .
C3D C4D 1.378(6) .
C4D C5D 1.430(8) .
C5D C6D 1.329(8) .
C8D C9D 1.460(5) .
C9D C10D 1.342(5) .
C10D C11D 1.468(5) .
C11D C12D 1.391(5) .
C11D C16D 1.400(4) .
C12D C13D 1.381(5) .
C13D C14D 1.378(5) .
C14D C15D 1.390(5) .
C15D C16D 1.388(5) .
Mn5E O1E 1.871(2) .
Mn5E O3E 1.930(2) .
Mn5E N1E 1.952(3) .
Mn5E O4E 2.198(3) .
O1E C1E 1.330(4) .
O2E C7E 1.290(4) .
O2E Mn1A 1.974(2) 7_567
O3E C8E 1.318(4) .
O4E S11E 1.434(4) .
O4E S1E 1.521(4) .
N1E C7E 1.328(4) .
N1E N2E 1.412(4) .
N2E C8E 1.311(4) .
N2E Mn1A 2.271(2) 7_567
C1E C6E 1.408(5) .
C1E C2E 1.413(4) .
C2E C3E 1.402(4) .
C2E C7E 1.466(4) .
C3E C4E 1.383(5) .
C4E C5E 1.399(5) .
C5E C6E 1.374(5) .
C8E C9E 1.452(5) .
C9E C10E 1.349(5) .
C10E C11E 1.460(5) .
C11E C16E 1.391(6) .
C11E C12E 1.397(6) .
C12E C13E 1.390(7) .
C13E C14E 1.382(8) .
C14E C15E 1.381(8) .
C15E C16E 1.382(6) .
S1B C17B 1.767(6) .
S1B C18B 1.778(6) .
S11B C28B 1.80(2) .
S11B C27B 1.84(2) .
S1C C17C 1.754(18) .
S1C C18C 1.842(9) .
S11C C27C 1.775(15) .
S11C C28C 1.79(2) .
S1D C17D 1.617(18) .
S1D C18D 1.805(16) .
S1E C17E 1.743(12) .
S1E C18E 1.809(10) .
S11E C28E 1.534(14) .
S11E C27E 1.783(12) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139138601
