#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309690.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_4309690
loop_
_publ_author_name
'Rohith P. John'
'Kyungjae Lee'
'Beom Jin Kim'
'Byoung Jin Suh'
'Hackjune Rhee'
'Myoung Soo Lah'
_publ_section_title
;
Modulation of the Ring Size and Nuclearity of Metallamacrocycles via the
Steric Effect of Ligands: Preparation and Characterization of 18-Membered
Hexanuclear, 24-Membered Octanuclear, and 30-Membered Decanuclear Manganese
Metalladiazamacrocycles with α- and β-Branched N-Acylsalicylhydrazides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7109
_journal_page_last               7121
_journal_paper_doi               10.1021/ic050891h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C168 H246 Mn10 N36 O48'
_chemical_formula_weight         4087.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 118.755(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   39.187(5)
_cell_length_b                   20.494(5)
_cell_length_c                   28.283(5)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.22
_cell_volume                     19913(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_av_sigmaI/netI    0.2432
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61214
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         23634
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.3130
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          4.111
_refine_ls_shift/su_mean         0.119
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.3435
_reflns_number_gt                6006
_reflns_number_total             23634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050891hc1_7.cif
_cod_data_source_block           complex5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.09755(4) 0.52018(8) 0.36374(6) 0.0812(5) Uani 1 1 d . . .
O1A O 0.07731(19) 0.4607(5) 0.3918(3) 0.110(3) Uani 1 1 d . . .
O2A O 0.18118(19) 0.3755(3) 0.4100(3) 0.085(2) Uani 1 1 d . . .
O3A O 0.12669(18) 0.5741(3) 0.3405(2) 0.0781(18) Uani 1 1 d . . .
O4A O 0.0679(2) 0.4727(4) 0.2847(3) 0.099(2) Uani 1 1 d . . .
N1A N 0.1434(2) 0.4656(4) 0.3861(3) 0.073(2) Uani 1 1 d . . .
N2A N 0.1720(2) 0.4930(4) 0.3737(3) 0.071(2) Uani 1 1 d . . .
N3A N 0.0503(3) 0.4711(4) 0.1950(4) 0.101(3) Uani 1 1 d . . .
C1A C 0.0905(4) 0.4028(7) 0.4120(5) 0.097(4) Uani 1 1 d . . .
C2A C 0.0668(4) 0.3656(8) 0.4281(5) 0.129(5) Uani 1 1 d . . .
H2A H 0.0433 0.3840 0.4241 0.154 Uiso 1 1 calc R . .
C3A C 0.0773(5) 0.3040(8) 0.4493(6) 0.148(6) Uani 1 1 d . . .
H3A H 0.0613 0.2804 0.4600 0.177 Uiso 1 1 calc R . .
C4A C 0.1110(5) 0.2765(7) 0.4549(7) 0.148(6) Uani 1 1 d . . .
H4A H 0.1178 0.2327 0.4666 0.177 Uiso 1 1 calc R . .
C5A C 0.1352(4) 0.3166(7) 0.4425(6) 0.128(5) Uani 1 1 d . . .
H5A H 0.1598 0.2997 0.4500 0.153 Uiso 1 1 calc R . .
C6A C 0.1257(3) 0.3758(6) 0.4213(4) 0.083(3) Uani 1 1 d . . .
C7A C 0.1517(3) 0.4056(6) 0.4055(4) 0.080(3) Uani 1 1 d . . .
C8A C 0.1602(3) 0.5493(5) 0.3505(4) 0.069(3) Uani 1 1 d . . .
C9A C 0.1846(3) 0.5879(5) 0.3316(4) 0.083(3) Uani 1 1 d D B .
H9A H 0.2115 0.5694 0.3500 0.100 Uiso 1 1 calc R . .
C10A C 0.1686(3) 0.5800(5) 0.2713(4) 0.089(3) Uani 1 1 d D . .
H10A H 0.1432 0.6024 0.2521 0.107 Uiso 1 1 calc R A 1
H10B H 0.1643 0.5330 0.2620 0.107 Uiso 1 1 calc R A 1
C11A C 0.1959(5) 0.6075(9) 0.2520(8) 0.117(8) Uiso 0.608(17) 1 d PD B 1
H11A H 0.2012 0.6535 0.2624 0.175 Uiso 0.608(17) 1 calc PR B 1
H11B H 0.1836 0.6038 0.2126 0.175 Uiso 0.608(17) 1 calc PR B 1
H11C H 0.2203 0.5829 0.2685 0.175 Uiso 0.608(17) 1 calc PR B 1
C20A C 0.1875(3) 0.6592(5) 0.3469(5) 0.108(4) Uani 1 1 d D . .
H20A H 0.1612 0.6791 0.3293 0.130 Uiso 1 1 calc R B 2
H20B H 0.2038 0.6827 0.3345 0.130 Uiso 1 1 calc R B 2
C21A C 0.2055(9) 0.6652(14) 0.4084(8) 0.121(13) Uiso 0.392(17) 1 d PD B 2
H21A H 0.1912 0.6375 0.4210 0.182 Uiso 0.392(17) 1 calc PR B 2
H21B H 0.2042 0.7107 0.4180 0.182 Uiso 0.392(17) 1 calc PR B 2
H21C H 0.2328 0.6512 0.4254 0.182 Uiso 0.392(17) 1 calc PR B 2
C13A C 0.0738(4) 0.4828(5) 0.2477(6) 0.100(4) Uani 1 1 d . . .
H13A H 0.0984 0.5016 0.2567 0.119 Uiso 1 1 calc R . .
C14A C 0.0130(4) 0.4472(8) 0.1806(7) 0.188(8) Uani 1 1 d . . .
H14A H 0.0015 0.4281 0.1444 0.282 Uiso 1 1 calc R . .
H14B H -0.0035 0.4830 0.1809 0.282 Uiso 1 1 calc R . .
H14C H 0.0149 0.4137 0.2065 0.282 Uiso 1 1 calc R . .
C15A C 0.0599(5) 0.4895(6) 0.1531(5) 0.154(6) Uani 1 1 d . . .
H15A H 0.0871 0.5035 0.1697 0.231 Uiso 1 1 calc R . .
H15B H 0.0430 0.5255 0.1318 0.231 Uiso 1 1 calc R . .
H15C H 0.0560 0.4520 0.1295 0.231 Uiso 1 1 calc R . .
Mn2B Mn 0.21106(4) 0.41044(7) 0.37602(6) 0.0725(4) Uani 1 1 d . . .
O1B O 0.17395(19) 0.3865(3) 0.3075(3) 0.092(2) Uani 1 1 d . . .
O2B O 0.26782(17) 0.4635(3) 0.2911(2) 0.0753(17) Uani 1 1 d . . .
O3B O 0.25370(19) 0.4388(3) 0.4420(3) 0.088(2) Uani 1 1 d . . .
N1B N 0.24380(19) 0.4447(3) 0.3486(3) 0.0647(19) Uani 1 1 d . . .
N2B N 0.2807(2) 0.4696(4) 0.3895(3) 0.070(2) Uani 1 1 d . . .
C1B C 0.1739(3) 0.3936(4) 0.2613(4) 0.073(3) Uani 1 1 d . . .
C2B C 0.1410(3) 0.3708(5) 0.2154(5) 0.084(3) Uani 1 1 d . . .
H2B H 0.1204 0.3518 0.2195 0.100 Uiso 1 1 calc R . .
C3B C 0.1373(3) 0.3749(4) 0.1656(5) 0.087(3) Uani 1 1 d . . .
H3B H 0.1140 0.3606 0.1352 0.105 Uiso 1 1 calc R . .
C4B C 0.1679(3) 0.4004(5) 0.1586(4) 0.084(3) Uani 1 1 d . . .
H4B H 0.1659 0.4017 0.1238 0.101 Uiso 1 1 calc R . .
C5B C 0.2010(2) 0.4237(4) 0.2031(4) 0.073(3) Uani 1 1 d . . .
H5B H 0.2215 0.4422 0.1985 0.088 Uiso 1 1 calc R . .
C6B C 0.2046(2) 0.4201(4) 0.2547(4) 0.063(2) Uani 1 1 d . . .
C7B C 0.2406(2) 0.4440(4) 0.3002(4) 0.057(2) Uani 1 1 d . . .
C8B C 0.2822(3) 0.4629(5) 0.4360(5) 0.080(3) Uani 1 1 d . . .
C9B C 0.3188(3) 0.4838(6) 0.4858(4) 0.102(4) Uani 1 1 d D D .
H9B H 0.3352 0.5086 0.4738 0.123 Uiso 1 1 calc R . .
C10B C 0.3412(4) 0.4196(9) 0.5144(6) 0.198(8) Uani 1 1 d D . .
H10C H 0.3286 0.3957 0.5322 0.237 Uiso 1 1 calc R C 1
H10D H 0.3448 0.3901 0.4893 0.237 Uiso 1 1 calc R C 1
C11B C 0.3802(8) 0.4527(18) 0.5558(15) 0.27(3) Uiso 0.49(3) 1 d PD D 1
H11D H 0.4020 0.4232 0.5639 0.406 Uiso 0.49(3) 1 calc PR D 1
H11E H 0.3792 0.4624 0.5891 0.406 Uiso 0.49(3) 1 calc PR D 1
H11F H 0.3838 0.4934 0.5405 0.406 Uiso 0.49(3) 1 calc PR D 1
C20B C 0.3087(5) 0.5290(10) 0.5193(6) 0.188(9) Uani 1 1 d D . .
H20C H 0.2925 0.5050 0.5316 0.225 Uiso 1 1 calc R D 2
H20D H 0.3330 0.5422 0.5516 0.225 Uiso 1 1 calc R D 2
C21B C 0.2874(11) 0.5887(14) 0.4900(16) 0.21(2) Uiso 0.51(3) 1 d PD D 2
H21D H 0.2985 0.6049 0.4677 0.314 Uiso 0.51(3) 1 calc PR D 2
H21E H 0.2898 0.6223 0.5160 0.314 Uiso 0.51(3) 1 calc PR D 2
H21F H 0.2598 0.5782 0.4669 0.314 Uiso 0.51(3) 1 calc PR D 2
O4B O 0.2392(3) 0.3129(4) 0.3893(4) 0.145(4) Uani 1 1 d D . .
N3B N 0.2621(10) 0.2180(15) 0.4348(16) 2.0(3) Uiso 1 1 d D . .
C13B C 0.2403(7) 0.2717(10) 0.4164(8) 0.305(15) Uiso 1 1 d D . .
H13B H 0.2217 0.2760 0.4287 0.366 Uiso 1 1 calc R . .
C14B C 0.2901(8) 0.2143(14) 0.4157(13) 0.384(18) Uiso 1 1 d D . .
H14D H 0.2932 0.2575 0.4034 0.577 Uiso 1 1 calc R . .
H14E H 0.2809 0.1834 0.3857 0.577 Uiso 1 1 calc R . .
H14F H 0.3151 0.1996 0.4451 0.577 Uiso 1 1 calc R . .
C15B C 0.2477(8) 0.1801(13) 0.4641(12) 0.374(17) Uiso 1 1 d D . .
H15D H 0.2608 0.1376 0.4733 0.561 Uiso 1 1 calc R . .
H15E H 0.2196 0.1737 0.4418 0.561 Uiso 1 1 calc R . .
H15F H 0.2529 0.2031 0.4973 0.561 Uiso 1 1 calc R . .
Mn3C Mn 0.31863(4) 0.48934(7) 0.35173(6) 0.0732(5) Uani 1 1 d . . .
O1C O 0.33869(18) 0.4055(3) 0.3649(3) 0.0854(19) Uani 1 1 d . . .
O2C O 0.42755(18) 0.5236(3) 0.4807(3) 0.108(3) Uani 1 1 d . . .
O3C O 0.30698(18) 0.5800(3) 0.3450(3) 0.098(2) Uani 1 1 d . . .
N1C N 0.3666(2) 0.5213(4) 0.4088(3) 0.080(2) Uani 1 1 d . . .
N2C N 0.3687(2) 0.5909(4) 0.4131(4) 0.097(3) Uani 1 1 d . . .
C1C C 0.3727(3) 0.3829(5) 0.4040(4) 0.073(3) Uani 1 1 d . . .
C2C C 0.3788(3) 0.3163(5) 0.4033(5) 0.090(3) Uani 1 1 d . . .
H2C H 0.3597 0.2889 0.3766 0.109 Uiso 1 1 calc R . .
C3C C 0.4135(4) 0.2912(6) 0.4428(7) 0.112(4) Uani 1 1 d . . .
H3C H 0.4180 0.2457 0.4425 0.134 Uiso 1 1 calc R . .
C4C C 0.4417(3) 0.3284(6) 0.4821(6) 0.103(4) Uani 1 1 d . . .
H4C H 0.4648 0.3093 0.5098 0.124 Uiso 1 1 calc R . .
C5C C 0.4356(3) 0.3928(5) 0.4804(5) 0.105(4) Uani 1 1 d . . .
H5C H 0.4557 0.4199 0.5059 0.126 Uiso 1 1 calc R . .
C6C C 0.4019(3) 0.4208(5) 0.4437(4) 0.078(3) Uani 1 1 d . . .
C7C C 0.3992(3) 0.4917(5) 0.4444(4) 0.084(3) Uani 1 1 d . . .
C8C C 0.3364(3) 0.6159(5) 0.3777(5) 0.109(4) Uani 1 1 d . . .
C9C C 0.3302(4) 0.6911(6) 0.3696(8) 0.227(12) Uani 1 1 d D F .
H9C H 0.3551 0.7132 0.3950 0.273 Uiso 1 1 calc R . .
C10C C 0.3209(6) 0.7079(8) 0.3115(8) 0.29(2) Uani 1 1 d D . .
H10E H 0.2961 0.6866 0.2861 0.353 Uiso 1 1 calc R E 1
H10F H 0.3172 0.7556 0.3063 0.353 Uiso 1 1 calc R E 1
C11C C 0.3520(10) 0.6868(16) 0.2979(14) 0.112(15) Uiso 0.38(3) 1 d PD F 1
H11G H 0.3754 0.6739 0.3309 0.168 Uiso 0.38(3) 1 calc PR F 1
H11H H 0.3583 0.7232 0.2809 0.168 Uiso 0.38(3) 1 calc PR F 1
H11I H 0.3426 0.6498 0.2729 0.168 Uiso 0.38(3) 1 calc PR F 1
C20C C 0.2982(5) 0.7091(7) 0.3869(9) 0.220(11) Uani 1 1 d D . .
H20E H 0.2765 0.7341 0.3582 0.264 Uiso 1 1 calc R F 2
H20F H 0.2877 0.6694 0.3952 0.264 Uiso 1 1 calc R F 2
C21C C 0.321(3) 0.751(13) 0.438(8) 1.9(4) Uiso 0.62(3) 1 d PD F 2
H21G H 0.3480 0.7557 0.4452 2.788 Uiso 0.62(3) 1 calc PR F 2
H21H H 0.3205 0.7301 0.4686 2.788 Uiso 0.62(3) 1 calc PR F 2
H21I H 0.3089 0.7944 0.4320 2.788 Uiso 0.62(3) 1 calc PR F 2
O4C O 0.3367(2) 0.5027(6) 0.2889(4) 0.152(4) Uani 1 1 d D . .
N3C N 0.3275(7) 0.5435(12) 0.2082(7) 0.314(13) Uani 1 1 d D . .
C13C C 0.3203(6) 0.5182(9) 0.2457(7) 0.229(11) Uani 1 1 d D . .
H13C H 0.2931 0.5113 0.2318 0.274 Uiso 1 1 calc R . .
C14C C 0.3661(7) 0.5595(18) 0.2260(13) 0.51(4) Uani 1 1 d D . .
H14G H 0.3683 0.5836 0.1976 0.763 Uiso 1 1 calc R . .
H14H H 0.3817 0.5196 0.2345 0.763 Uiso 1 1 calc R . .
H14I H 0.3757 0.5868 0.2584 0.763 Uiso 1 1 calc R . .
C15C C 0.2994(9) 0.560(3) 0.1549(10) 0.88(6) Uani 1 1 d D . .
H15G H 0.3123 0.5812 0.1366 1.314 Uiso 1 1 calc R . .
H15H H 0.2804 0.5904 0.1560 1.314 Uiso 1 1 calc R . .
H15I H 0.2860 0.5207 0.1352 1.314 Uiso 1 1 calc R . .
Mn4D Mn 0.42904(4) 0.61980(8) 0.47750(8) 0.0972(6) Uani 1 1 d . . .
O1D O 0.4490(2) 0.6195(4) 0.4303(3) 0.106(2) Uani 1 1 d . . .
O2D O 0.43407(16) 0.8191(3) 0.4546(2) 0.0705(16) Uani 1 1 d . . .
O3D O 0.4114(2) 0.6339(4) 0.5249(4) 0.116(3) Uani 1 1 d . . .
O4D O 0.4857(2) 0.6146(4) 0.5503(4) 0.144(4) Uani 1 1 d . . .
N1D N 0.4279(2) 0.7150(4) 0.4770(3) 0.075(2) Uani 1 1 d . . .
N2D N 0.4178(2) 0.7420(4) 0.5123(4) 0.084(2) Uani 1 1 d . . .
N3D N 0.5392(2) 0.5777(5) 0.6230(4) 0.096(3) Uani 1 1 d . . .
C1D C 0.4563(3) 0.6669(6) 0.4045(5) 0.087(3) Uani 1 1 d . . .
C2D C 0.4694(4) 0.6518(6) 0.3687(7) 0.126(5) Uani 1 1 d . . .
H2D H 0.4718 0.6073 0.3614 0.151 Uiso 1 1 calc R . .
C3D C 0.4788(4) 0.6980(9) 0.3437(7) 0.144(6) Uani 1 1 d . . .
H3D H 0.4895 0.6865 0.3209 0.173 Uiso 1 1 calc R . .
C4D C 0.4727(4) 0.7641(7) 0.3515(6) 0.128(5) Uani 1 1 d . . .
H4D H 0.4776 0.7970 0.3320 0.154 Uiso 1 1 calc R . .
C5D C 0.4601(3) 0.7809(6) 0.3857(5) 0.092(3) Uani 1 1 d . . .
H5D H 0.4573 0.8257 0.3918 0.111 Uiso 1 1 calc R . .
C6D C 0.4512(2) 0.7346(5) 0.4117(4) 0.070(3) Uani 1 1 d . . .
C7D C 0.4375(2) 0.7561(5) 0.4498(4) 0.070(3) Uani 1 1 d . . .
C8D C 0.4095(3) 0.6932(9) 0.5359(5) 0.102(4) Uani 1 1 d . . .
C9D C 0.4019(4) 0.7152(8) 0.5785(7) 0.157(7) Uani 1 1 d D H .
H9D H 0.3989 0.7633 0.5718 0.189 Uiso 1 1 calc R . .
C10D C 0.4401(4) 0.7116(7) 0.6357(6) 0.156(6) Uani 1 1 d D . .
H10G H 0.4501 0.6663 0.6430 0.187 Uiso 1 1 calc R G 1
H10H H 0.4605 0.7402 0.6358 0.187 Uiso 1 1 calc R G 1
C11D C 0.4306(8) 0.7332(12) 0.6785(10) 0.177(14) Uiso 0.63(3) 1 d PD H 1
H11J H 0.4269 0.7806 0.6764 0.266 Uiso 0.63(3) 1 calc PR H 1
H11K H 0.4521 0.7215 0.7140 0.266 Uiso 0.63(3) 1 calc PR H 1
H11L H 0.4067 0.7116 0.6731 0.266 Uiso 0.63(3) 1 calc PR H 1
C20D C 0.3636(7) 0.6975(15) 0.5755(9) 0.330(17) Uani 1 1 d D . .
H20G H 0.3562 0.6520 0.5629 0.395 Uiso 1 1 calc R H 2
H20H H 0.3426 0.7271 0.5506 0.395 Uiso 1 1 calc R H 2
C21D C 0.3703(13) 0.705(2) 0.6341(13) 0.21(3) Uiso 0.37(3) 1 d PD H 2
H21J H 0.3970 0.6924 0.6598 0.318 Uiso 0.37(3) 1 calc PR H 2
H21K H 0.3519 0.6777 0.6391 0.318 Uiso 0.37(3) 1 calc PR H 2
H21L H 0.3662 0.7511 0.6404 0.318 Uiso 0.37(3) 1 calc PR H 2
C13D C 0.5084(4) 0.5740(7) 0.5731(5) 0.106(4) Uani 1 1 d . . .
H13D H 0.5049 0.5337 0.5546 0.127 Uiso 1 1 calc R . .
C14D C 0.5655(3) 0.5238(5) 0.6459(5) 0.110(4) Uani 1 1 d . . .
H14J H 0.5612 0.5030 0.6738 0.165 Uiso 1 1 calc R . .
H14K H 0.5924 0.5398 0.6620 0.165 Uiso 1 1 calc R . .
H14L H 0.5610 0.4920 0.6176 0.165 Uiso 1 1 calc R . .
C15D C 0.5475(4) 0.6356(5) 0.6543(6) 0.147(6) Uani 1 1 d . . .
H15J H 0.5265 0.6673 0.6355 0.221 Uiso 1 1 calc R . .
H15K H 0.5722 0.6541 0.6595 0.221 Uiso 1 1 calc R . .
H15L H 0.5497 0.6253 0.6894 0.221 Uiso 1 1 calc R . .
Mn5E Mn 0.43186(4) 0.85078(7) 0.51820(6) 0.0713(4) Uani 1 1 d . . .
O1E O 0.48397(16) 0.8319(3) 0.5609(3) 0.0693(16) Uani 1 1 d . . .
O2E O 0.44989(17) 0.9251(3) 0.6644(3) 0.0841(19) Uani 1 1 d . . .
O3E O 0.37708(17) 0.8761(3) 0.4834(3) 0.0827(19) Uani 1 1 d . . .
O4E O 0.44493(18) 0.9515(3) 0.4944(3) 0.0768(18) Uani 1 1 d . . .
N1E N 0.4297(2) 0.8863(4) 0.5801(3) 0.068(2) Uani 1 1 d . . .
N2E N 0.3932(2) 0.9122(4) 0.5677(3) 0.090(3) Uani 1 1 d . . .
N3E N 0.4256(2) 1.0458(4) 0.4513(3) 0.079(2) Uani 1 1 d . . .
C1E C 0.5066(3) 0.8372(4) 0.6140(4) 0.065(2) Uani 1 1 d . . .
C2E C 0.5436(3) 0.8107(4) 0.6357(4) 0.074(3) Uani 1 1 d . . .
H2E H 0.5509 0.7881 0.6127 0.088 Uiso 1 1 calc R . .
C3E C 0.5697(3) 0.8160(4) 0.6887(5) 0.081(3) Uani 1 1 d . . .
H3E H 0.5949 0.7977 0.7022 0.097 Uiso 1 1 calc R . .
C4E C 0.5597(3) 0.8482(5) 0.7235(4) 0.089(3) Uani 1 1 d . . .
H4E H 0.5780 0.8521 0.7607 0.107 Uiso 1 1 calc R . .
C5E C 0.5229(3) 0.8743(4) 0.7034(4) 0.074(3) Uani 1 1 d . . .
H5E H 0.5160 0.8965 0.7270 0.089 Uiso 1 1 calc R . .
C6E C 0.4959(2) 0.8685(4) 0.6493(4) 0.060(2) Uani 1 1 d . . .
C7E C 0.4575(3) 0.8950(5) 0.6317(4) 0.069(3) Uani 1 1 d . . .
C8E C 0.3692(3) 0.9037(6) 0.5169(5) 0.087(3) Uani 1 1 d . . .
C9E C 0.3270(3) 0.9283(6) 0.4969(5) 0.110(4) Uani 1 1 d D J .
H9E H 0.3246 0.9393 0.5296 0.132 Uiso 1 1 calc R . .
C10E C 0.3232(3) 0.9944(7) 0.4660(6) 0.141(5) Uani 1 1 d D . .
H10I H 0.3464 1.0222 0.4868 0.170 Uiso 1 1 calc R I 1
H10J H 0.3207 0.9858 0.4301 0.170 Uiso 1 1 calc R I 1
C11E C 0.2873(7) 1.0273(12) 0.4606(12) 0.241(15) Uiso 0.720(19) 1 d PD J 1
H11M H 0.2701 0.9946 0.4633 0.362 Uiso 0.720(19) 1 calc PR J 1
H11N H 0.2738 1.0492 0.4256 0.362 Uiso 0.720(19) 1 calc PR J 1
H11O H 0.2946 1.0595 0.4895 0.362 Uiso 0.720(19) 1 calc PR J 1
C20E C 0.2966(3) 0.8767(7) 0.4661(6) 0.158(6) Uani 1 1 d D . .
H20I H 0.2703 0.8962 0.4509 0.190 Uiso 1 1 calc R J 2
H20J H 0.3002 0.8605 0.4357 0.190 Uiso 1 1 calc R J 2
C21E C 0.2999(10) 0.8210(13) 0.5020(13) 0.084(14) Uiso 0.280(19) 1 d PD J 2
H21M H 0.3269 0.8168 0.5306 0.126 Uiso 0.280(19) 1 calc PR J 2
H21N H 0.2917 0.7806 0.4809 0.126 Uiso 0.280(19) 1 calc PR J 2
H21O H 0.2831 0.8291 0.5182 0.126 Uiso 0.280(19) 1 calc PR J 2
C13E C 0.4207(3) 0.9872(6) 0.4621(5) 0.085(3) Uani 1 1 d . . .
H13E H 0.3951 0.9701 0.4424 0.102 Uiso 1 1 calc R . .
C14E C 0.4633(3) 1.0765(5) 0.4790(4) 0.099(3) Uani 1 1 d . . .
H14M H 0.4605 1.1212 0.4888 0.148 Uiso 1 1 calc R . .
H14N H 0.4751 1.0774 0.4553 0.148 Uiso 1 1 calc R . .
H14O H 0.4801 1.0517 0.5117 0.148 Uiso 1 1 calc R . .
C15E C 0.3932(3) 1.0849(6) 0.4124(5) 0.130(5) Uani 1 1 d . . .
H15M H 0.3986 1.0992 0.3836 0.195 Uiso 1 1 calc R . .
H15N H 0.3898 1.1232 0.4305 0.195 Uiso 1 1 calc R . .
H15O H 0.3694 1.0587 0.3969 0.195 Uiso 1 1 calc R . .
O1S O 0.1524(7) 0.2014(13) 0.3521(11) 0.321(14) Uani 1 1 d . . .
N1S N 0.0968(7) 0.2464(9) 0.3188(7) 0.195(8) Uani 1 1 d . . .
C1S C 0.129(2) 0.262(2) 0.324(2) 0.49(5) Uani 1 1 d . . .
H1S H 0.1369 0.3004 0.3141 0.592 Uiso 1 1 calc R . .
C2S C 0.0820(9) 0.1902(13) 0.3294(12) 0.329(17) Uani 1 1 d . . .
H2S1 H 0.0655 0.2019 0.3452 0.493 Uiso 1 1 calc R . .
H2S2 H 0.1036 0.1628 0.3547 0.493 Uiso 1 1 calc R . .
H2S3 H 0.0666 0.1662 0.2957 0.493 Uiso 1 1 calc R . .
C3S C 0.0677(13) 0.301(2) 0.2993(12) 0.50(4) Uani 1 1 d . . .
H3S1 H 0.0429 0.2845 0.2951 0.751 Uiso 1 1 calc R . .
H3S2 H 0.0641 0.3164 0.2645 0.751 Uiso 1 1 calc R . .
H3S3 H 0.0772 0.3363 0.3256 0.751 Uiso 1 1 calc R . .
O2S O 0.3669(11) 0.398(2) 0.2139(19) 0.64(3) Uiso 1 1 d D . .
N2S N 0.3188(7) 0.3477(12) 0.2114(10) 0.305(10) Uiso 1 1 d D . .
C4S C 0.3567(9) 0.361(3) 0.2350(17) 0.59(4) Uiso 1 1 d D . .
H4S H 0.3745 0.3406 0.2679 0.703 Uiso 1 1 calc R . .
C5S C 0.2979(8) 0.3218(14) 0.2365(11) 0.335(15) Uiso 1 1 d D . .
H5S1 H 0.3154 0.3176 0.2754 0.503 Uiso 1 1 calc R . .
H5S2 H 0.2876 0.2787 0.2213 0.503 Uiso 1 1 calc R . .
H5S3 H 0.2764 0.3510 0.2303 0.503 Uiso 1 1 calc R . .
C6S C 0.3001(9) 0.3679(18) 0.1562(11) 0.43(2) Uiso 1 1 d D . .
H6S1 H 0.2787 0.3978 0.1494 0.638 Uiso 1 1 calc R . .
H6S2 H 0.2899 0.3296 0.1328 0.638 Uiso 1 1 calc R . .
H6S3 H 0.3191 0.3903 0.1485 0.638 Uiso 1 1 calc R . .
O3S O 0.4353(11) 0.532(2) 0.7217(17) 0.53(3) Uiso 0.85(2) 1 d PD . .
N3S N 0.4543(10) 0.4910(16) 0.6642(14) 0.365(18) Uiso 0.85(2) 1 d PD . .
C7S C 0.4318(14) 0.510(4) 0.684(2) 0.65(7) Uiso 0.85(2) 1 d PD . .
H7S H 0.4052 0.5026 0.6588 0.775 Uiso 0.85(2) 1 calc PR . .
C8S C 0.4921(13) 0.464(3) 0.700(2) 0.58(6) Uiso 0.85(2) 1 d PD . .
H8S1 H 0.4974 0.4696 0.7376 0.870 Uiso 0.85(2) 1 calc PR . .
H8S2 H 0.5120 0.4877 0.6953 0.870 Uiso 0.85(2) 1 calc PR . .
H8S3 H 0.4927 0.4180 0.6924 0.870 Uiso 0.85(2) 1 calc PR . .
C9S C 0.4493(15) 0.512(3) 0.6144(16) 0.54(4) Uiso 0.85(2) 1 d PD . .
H9S1 H 0.4251 0.4941 0.5856 0.814 Uiso 0.85(2) 1 calc PR . .
H9S2 H 0.4713 0.4974 0.6098 0.814 Uiso 0.85(2) 1 calc PR . .
H9S3 H 0.4480 0.5600 0.6130 0.814 Uiso 0.85(2) 1 calc PR . .
O1W O 0.2706(9) 0.2853(15) 0.3186(14) 0.31(2) Uiso 0.58(4) 1 d P . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1A O3A 170.3(3) . . ?
O1A Mn1A N1A 90.1(3) . . ?
O3A Mn1A N1A 80.4(3) . . ?
O1A Mn1A O2E 91.9(3) . 7_566 ?
O3A Mn1A O2E 97.7(3) . 7_566 ?
N1A Mn1A O2E 175.9(3) . 7_566 ?
O1A Mn1A O4A 91.1(3) . . ?
O3A Mn1A O4A 90.9(3) . . ?
N1A Mn1A O4A 91.7(3) . . ?
O2E Mn1A O4A 84.7(3) 7_566 . ?
O1A Mn1A N2E 87.7(4) . 7_566 ?
O3A Mn1A N2E 93.7(3) . 7_566 ?
N1A Mn1A N2E 109.3(3) . 7_566 ?
O2E Mn1A N2E 74.4(3) 7_566 7_566 ?
O4A Mn1A N2E 158.9(3) . 7_566 ?
C1A O1A Mn1A 128.9(7) . . ?
C7A O2A Mn2B 120.2(6) . . ?
C8A O3A Mn1A 113.8(6) . . ?
C13A O4A Mn1A 125.9(8) . . ?
C7A N1A N2A 113.5(8) . . ?
C7A N1A Mn1A 132.3(7) . . ?
N2A N1A Mn1A 113.8(6) . . ?
C8A N2A N1A 109.8(7) . . ?
C8A N2A Mn2B 138.7(6) . . ?
N1A N2A Mn2B 107.3(5) . . ?
C13A N3A C14A 116.7(13) . . ?
C13A N3A C15A 123.2(12) . . ?
C14A N3A C15A 119.7(12) . . ?
O1A C1A C6A 126.3(10) . . ?
O1A C1A C2A 116.0(12) . . ?
C6A C1A C2A 117.7(12) . . ?
C3A C2A C1A 121.4(13) . . ?
C2A C3A C4A 119.9(12) . . ?
C3A C4A C5A 116.9(13) . . ?
C6A C5A C4A 124.7(13) . . ?
C5A C6A C1A 118.9(11) . . ?
C5A C6A C7A 116.6(11) . . ?
C1A C6A C7A 124.2(10) . . ?
O2A C7A N1A 121.9(9) . . ?
O2A C7A C6A 120.9(10) . . ?
N1A C7A C6A 117.2(10) . . ?
N2A C8A O3A 122.3(8) . . ?
N2A C8A C9A 120.5(9) . . ?
O3A C8A C9A 117.2(9) . . ?
C20A C9A C10A 111.1(9) . . ?
C20A C9A C8A 111.9(8) . . ?
C10A C9A C8A 110.4(8) . . ?
C9A C10A C11A 112.5(10) . . ?
C9A C20A C21A 109.4(13) . . ?
O4A C13A N3A 128.3(13) . . ?
O1B Mn2B O3B 171.8(3) . . ?
O1B Mn2B N1B 90.9(3) . . ?
O3B Mn2B N1B 80.9(3) . . ?
O1B Mn2B O2A 93.6(3) . . ?
O3B Mn2B O2A 94.6(3) . . ?
N1B Mn2B O2A 175.4(3) . . ?
O1B Mn2B O4B 90.8(4) . . ?
O3B Mn2B O4B 88.8(3) . . ?
N1B Mn2B O4B 91.3(3) . . ?
O2A Mn2B O4B 87.4(3) . . ?
O1B Mn2B N2A 89.3(3) . . ?
O3B Mn2B N2A 93.6(3) . . ?
N1B Mn2B N2A 106.8(3) . . ?
O2A Mn2B N2A 74.5(3) . . ?
O4B Mn2B N2A 161.9(3) . . ?
C1B O1B Mn2B 129.6(6) . . ?
C7B O2B Mn3C 120.1(6) . . ?
C8B O3B Mn2B 113.1(6) . . ?
C7B N1B N2B 113.3(7) . . ?
C7B N1B Mn2B 131.9(6) . . ?
N2B N1B Mn2B 114.4(6) . . ?
C8B N2B N1B 108.2(7) . . ?
C8B N2B Mn3C 141.8(7) . . ?
N1B N2B Mn3C 108.7(5) . . ?
O1B C1B C2B 116.4(9) . . ?
O1B C1B C6B 125.6(9) . . ?
C2B C1B C6B 118.0(10) . . ?
C3B C2B C1B 122.5(10) . . ?
C2B C3B C4B 120.0(10) . . ?
C5B C4B C3B 119.3(10) . . ?
C4B C5B C6B 120.5(9) . . ?
C5B C6B C1B 119.7(8) . . ?
C5B C6B C7B 118.1(9) . . ?
C1B C6B C7B 122.2(9) . . ?
O2B C7B N1B 122.4(8) . . ?
O2B C7B C6B 118.2(9) . . ?
N1B C7B C6B 119.3(9) . . ?
N2B C8B O3B 123.4(9) . . ?
N2B C8B C9B 118.3(10) . . ?
O3B C8B C9B 118.3(10) . . ?
C8B C9B C20B 110.0(10) . . ?
C8B C9B C10B 106.7(9) . . ?
C20B C9B C10B 116.3(13) . . ?
C11B C10B C9B 97.2(17) . . ?
C21B C20B C9B 113.7(17) . . ?
C13B O4B Mn2B 129.9(15) . . ?
C13B N3B C14B 110.9(19) . . ?
C13B N3B C15B 108.4(19) . . ?
C14B N3B C15B 140(2) . . ?
O4B C13B N3B 134(2) . . ?
O1C Mn3C O3C 170.3(3) . . ?
O1C Mn3C N1C 89.9(3) . . ?
O3C Mn3C N1C 80.9(3) . . ?
O1C Mn3C O2B 94.5(3) . . ?
O3C Mn3C O2B 94.7(3) . . ?
N1C Mn3C O2B 175.5(3) . . ?
O1C Mn3C O4C 90.4(4) . . ?
O3C Mn3C O4C 87.3(4) . . ?
N1C Mn3C O4C 94.0(4) . . ?
O2B Mn3C O4C 85.1(3) . . ?
O1C Mn3C N2B 92.9(3) . . ?
O3C Mn3C N2B 92.4(3) . . ?
N1C Mn3C N2B 105.5(3) . . ?
O2B Mn3C N2B 75.1(3) . . ?
O4C Mn3C N2B 160.1(3) . . ?
C1C O1C Mn3C 130.2(7) . . ?
C7C O2C Mn4D 120.6(6) . . ?
C8C O3C Mn3C 113.1(6) . . ?
C7C N1C N2C 113.3(8) . . ?
C7C N1C Mn3C 132.7(7) . . ?
N2C N1C Mn3C 114.0(5) . . ?
C8C N2C N1C 109.7(8) . . ?
C8C N2C Mn4D 141.3(8) . . ?
N1C N2C Mn4D 108.9(5) . . ?
O1C C1C C2C 116.0(10) . . ?
O1C C1C C6C 125.1(10) . . ?
C2C C1C C6C 118.8(10) . . ?
C3C C2C C1C 117.7(12) . . ?
C4C C3C C2C 123.3(12) . . ?
C5C C4C C3C 117.4(12) . . ?
C4C C5C C6C 122.6(11) . . ?
C5C C6C C1C 120.0(10) . . ?
C5C C6C C7C 117.6(10) . . ?
C1C C6C C7C 122.1(9) . . ?
O2C C7C N1C 121.6(9) . . ?
O2C C7C C6C 118.8(9) . . ?
N1C C7C C6C 119.5(9) . . ?
N2C C8C O3C 122.1(10) . . ?
N2C C8C C9C 122.2(10) . . ?
O3C C8C C9C 115.6(10) . . ?
C10C C9C C8C 108.5(12) . . ?
C10C C9C C20C 117.2(15) . . ?
C8C C9C C20C 105.8(12) . . ?
C11C C10C C9C 113.7(17) . . ?
C21C C20C C9C 103(3) . . ?
C13C O4C Mn3C 132.0(13) . . ?
C13C N3C C14C 114.8(18) . . ?
C13C N3C C15C 126(2) . . ?
C14C N3C C15C 118.9(19) . . ?
O4C C13C N3C 139(2) . . ?
O3D Mn4D O1D 170.8(3) . . ?
O3D Mn4D N1D 80.2(4) . . ?
O1D Mn4D N1D 90.8(4) . . ?
O3D Mn4D O2C 95.5(4) . . ?
O1D Mn4D O2C 93.6(4) . . ?
N1D Mn4D O2C 175.5(4) . . ?
O3D Mn4D O4D 83.6(4) . . ?
O1D Mn4D O4D 95.1(4) . . ?
N1D Mn4D O4D 93.8(3) . . ?
O2C Mn4D O4D 86.9(3) . . ?
O3D Mn4D N2C 90.8(3) . . ?
O1D Mn4D N2C 93.4(3) . . ?
N1D Mn4D N2C 104.2(3) . . ?
O2C Mn4D N2C 74.5(3) . . ?
O4D Mn4D N2C 160.1(3) . . ?
O3D Mn4D C8D 26.1(4) . . ?
O1D Mn4D C8D 144.8(5) . . ?
N1D Mn4D C8D 54.2(4) . . ?
O2C Mn4D C8D 121.5(5) . . ?
O4D Mn4D C8D 84.6(4) . . ?
N2C Mn4D C8D 98.7(4) . . ?
C1D O1D Mn4D 132.4(8) . . ?
C7D O2D Mn5E 118.3(6) . . ?
C8D O3D Mn4D 115.0(8) . . ?
C13D O4D Mn4D 135.9(9) . . ?
C7D N1D N2D 115.9(9) . . ?
C7D N1D Mn4D 129.4(8) . . ?
N2D N1D Mn4D 114.6(6) . . ?
C8D N2D N1D 106.9(10) . . ?
C8D N2D Mn5E 144.0(10) . . ?
N1D N2D Mn5E 107.9(6) . . ?
C13D N3D C15D 121.4(11) . . ?
C13D N3D C14D 121.1(11) . . ?
C15D N3D C14D 117.4(10) . . ?
O1D C1D C2D 119.8(12) . . ?
O1D C1D C6D 123.5(12) . . ?
C2D C1D C6D 116.7(11) . . ?
C3D C2D C1D 121.9(13) . . ?
C2D C3D C4D 119.0(14) . . ?
C5D C4D C3D 121.0(13) . . ?
C4D C5D C6D 120.0(12) . . ?
C5D C6D C1D 121.1(11) . . ?
C5D C6D C7D 117.8(10) . . ?
C1D C6D C7D 121.0(10) . . ?
N1D C7D O2D 119.9(10) . . ?
N1D C7D C6D 122.8(10) . . ?
O2D C7D C6D 117.3(9) . . ?
O3D C8D N2D 123.1(12) . . ?
O3D C8D C9D 124.2(15) . . ?
N2D C8D C9D 112.5(15) . . ?
O3D C8D Mn4D 38.9(6) . . ?
N2D C8D Mn4D 84.3(7) . . ?
C9D C8D Mn4D 161.7(12) . . ?
C8D C9D C20D 118.6(15) . . ?
C8D C9D C10D 111.3(13) . . ?
C20D C9D C10D 118.0(15) . . ?
C11D C10D C9D 109.4(16) . . ?
C9D C20D C21D 105(2) . . ?
O4D C13D N3D 127.0(13) . . ?
O1E Mn5E N1E 90.2(3) . . ?
O1E Mn5E O3E 171.0(3) . . ?
N1E Mn5E O3E 80.8(3) . . ?
O1E Mn5E O2D 90.4(3) . . ?
N1E Mn5E O2D 177.3(3) . . ?
O3E Mn5E O2D 98.6(3) . . ?
O1E Mn5E N2D 89.7(3) . . ?
N1E Mn5E N2D 108.6(4) . . ?
O3E Mn5E N2D 93.1(3) . . ?
O2D Mn5E N2D 74.0(3) . . ?
O1E Mn5E O4E 92.7(2) . . ?
N1E Mn5E O4E 92.3(3) . . ?
O3E Mn5E O4E 87.7(3) . . ?
O2D Mn5E O4E 85.0(2) . . ?
N2D Mn5E O4E 158.9(3) . . ?
C1E O1E Mn5E 130.5(6) . . ?
C7E O2E Mn1A 119.3(6) . 7_566 ?
C8E O3E Mn5E 110.4(6) . . ?
C13E O4E Mn5E 124.4(7) . . ?
C7E N1E N2E 114.6(8) . . ?
C7E N1E Mn5E 131.7(6) . . ?
N2E N1E Mn5E 113.5(6) . . ?
C8E N2E N1E 109.7(8) . . ?
C8E N2E Mn1A 139.6(8) . 7_566 ?
N1E N2E Mn1A 107.0(5) . 7_566 ?
C13E N3E C14E 120.8(9) . . ?
C13E N3E C15E 121.5(9) . . ?
C14E N3E C15E 117.7(8) . . ?
O1E C1E C2E 117.3(9) . . ?
O1E C1E C6E 124.9(8) . . ?
C2E C1E C6E 117.8(9) . . ?
C3E C2E C1E 122.2(10) . . ?
C2E C3E C4E 120.2(10) . . ?
C5E C4E C3E 119.2(10) . . ?
C4E C5E C6E 120.9(9) . . ?
C5E C6E C1E 119.5(8) . . ?
C5E C6E C7E 117.7(9) . . ?
C1E C6E C7E 122.8(9) . . ?
O2E C7E N1E 120.4(9) . . ?
O2E C7E C6E 120.3(9) . . ?
N1E C7E C6E 119.2(9) . . ?
O3E C8E N2E 125.5(9) . . ?
O3E C8E C9E 118.4(9) . . ?
N2E C8E C9E 116.1(10) . . ?
C20E C9E C8E 112.7(10) . . ?
C20E C9E C10E 116.3(11) . . ?
C8E C9E C10E 106.3(9) . . ?
C11E C10E C9E 106.0(14) . . ?
C21E C20E C9E 110.8(16) . . ?
O4E C13E N3E 127.1(11) . . ?
C1S N1S C2S 133(4) . . ?
C1S N1S C3S 114(4) . . ?
C2S N1S C3S 112(3) . . ?
N1S C1S O1S 101(3) . . ?
C4S N2S C5S 127(2) . . ?
C4S N2S C6S 110(2) . . ?
C5S N2S C6S 123(2) . . ?
O2S C4S N2S 117(3) . . ?
C7S N3S C9S 123(3) . . ?
C7S N3S C8S 119(3) . . ?
C9S N3S C8S 115(3) . . ?
O3S C7S N3S 137(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A O1A 1.831(8) . ?
Mn1A O3A 1.920(6) . ?
Mn1A N1A 1.947(8) . ?
Mn1A O2E 1.980(7) 7_566 ?
Mn1A O4A 2.190(8) . ?
Mn1A N2E 2.267(9) 7_566 ?
O1A C1A 1.310(13) . ?
O2A C7A 1.260(11) . ?
O2A Mn2B 1.972(7) . ?
O3A C8A 1.304(10) . ?
O4A C13A 1.193(13) . ?
N1A C7A 1.321(11) . ?
N1A N2A 1.438(9) . ?
N2A C8A 1.300(11) . ?
N2A Mn2B 2.261(8) . ?
N3A C13A 1.344(13) . ?
N3A C14A 1.401(15) . ?
N3A C15A 1.457(14) . ?
C1A C6A 1.389(14) . ?
C1A C2A 1.437(14) . ?
C2A C3A 1.372(16) . ?
C3A C4A 1.371(17) . ?
C4A C5A 1.418(15) . ?
C5A C6A 1.326(15) . ?
C6A C7A 1.430(13) . ?
C8A C9A 1.523(12) . ?
C9A C20A 1.512(11) . ?
C9A C10A 1.517(11) . ?
C10A C11A 1.522(14) . ?
C20A C21A 1.534(17) . ?
Mn2B O1B 1.844(7) . ?
Mn2B O3B 1.901(7) . ?
Mn2B N1B 1.923(7) . ?
Mn2B O4B 2.227(8) . ?
O1B C1B 1.314(11) . ?
O2B C7B 1.276(9) . ?
O2B Mn3C 1.975(6) . ?
O3B C8B 1.303(11) . ?
N1B C7B 1.313(10) . ?
N1B N2B 1.443(9) . ?
N2B C8B 1.299(12) . ?
N2B Mn3C 2.243(8) . ?
C1B C2B 1.400(12) . ?
C1B C6B 1.413(12) . ?
C2B C3B 1.347(13) . ?
C3B C4B 1.408(13) . ?
C4B C5B 1.387(12) . ?
C5B C6B 1.400(12) . ?
C6B C7B 1.462(11) . ?
C8B C9B 1.509(13) . ?
C9B C20B 1.507(14) . ?
C9B C10B 1.573(14) . ?
C10B C11B 1.563(18) . ?
C20B C21B 1.488(17) . ?
O4B C13B 1.126(16) . ?
N3B C13B 1.335(18) . ?
N3B C14B 1.436(18) . ?
N3B C15B 1.436(18) . ?
Mn3C O1C 1.850(6) . ?
Mn3C O3C 1.900(7) . ?
Mn3C N1C 1.910(7) . ?
Mn3C O4C 2.225(10) . ?
O1C C1C 1.341(10) . ?
O2C C7C 1.274(10) . ?
O2C Mn4D 1.975(6) . ?
O3C C8C 1.303(11) . ?
N1C C7C 1.331(11) . ?
N1C N2C 1.430(10) . ?
N2C C8C 1.284(12) . ?
N2C Mn4D 2.263(8) . ?
C1C C2C 1.386(12) . ?
C1C C6C 1.391(13) . ?
C2C C3C 1.378(15) . ?
C3C C4C 1.363(16) . ?
C4C C5C 1.337(13) . ?
C5C C6C 1.355(12) . ?
C6C C7C 1.457(13) . ?
C8C C9C 1.560(16) . ?
C9C C10C 1.540(16) . ?
C9C C20C 1.594(15) . ?
C10C C11C 1.510(17) . ?
C20C C21C 1.54(2) . ?
O4C C13C 1.118(15) . ?
N3C C13C 1.327(14) . ?
N3C C14C 1.385(17) . ?
N3C C15C 1.417(16) . ?
Mn4D O3D 1.805(11) . ?
Mn4D O1D 1.843(8) . ?
Mn4D N1D 1.951(8) . ?
Mn4D O4D 2.188(8) . ?
Mn4D C8D 2.605(14) . ?
O1D C1D 1.325(12) . ?
O2D C7D 1.313(10) . ?
O2D Mn5E 1.954(6) . ?
O3D C8D 1.264(14) . ?
O4D C13D 1.161(13) . ?
N1D C7D 1.312(11) . ?
N1D N2D 1.358(11) . ?
N2D C8D 1.326(16) . ?
N2D Mn5E 2.282(9) . ?
N3D C13D 1.345(14) . ?
N3D C15D 1.422(13) . ?
N3D C14D 1.435(12) . ?
C1D C2D 1.375(16) . ?
C1D C6D 1.430(13) . ?
C2D C3D 1.335(17) . ?
C3D C4D 1.412(17) . ?
C4D C5D 1.325(14) . ?
C5D C6D 1.345(13) . ?
C6D C7D 1.482(13) . ?
C8D C9D 1.445(18) . ?
C9D C20D 1.509(16) . ?
C9D C10D 1.593(14) . ?
C10D C11D 1.492(16) . ?
C20D C21D 1.557(19) . ?
Mn5E O1E 1.845(6) . ?
Mn5E N1E 1.934(8) . ?
Mn5E O3E 1.953(6) . ?
Mn5E O4E 2.304(6) . ?
O1E C1E 1.330(10) . ?
O2E C7E 1.262(10) . ?
O2E Mn1A 1.980(7) 7_566 ?
O3E C8E 1.263(11) . ?
O4E C13E 1.199(10) . ?
N1E C7E 1.348(11) . ?
N1E N2E 1.403(9) . ?
N2E C8E 1.296(12) . ?
N2E Mn1A 2.267(9) 7_566 ?
N3E C13E 1.276(11) . ?
N3E C14E 1.442(11) . ?
N3E C15E 1.456(12) . ?
C1E C2E 1.384(11) . ?
C1E C6E 1.411(12) . ?
C2E C3E 1.351(13) . ?
C3E C4E 1.387(13) . ?
C4E C5E 1.378(12) . ?
C5E C6E 1.383(12) . ?
C6E C7E 1.446(12) . ?
C8E C9E 1.552(14) . ?
C9E C20E 1.516(12) . ?
C9E C10E 1.579(13) . ?
C10E C11E 1.499(16) . ?
C20E C21E 1.493(17) . ?
O1S C1S 1.51(7) . ?
N1S C1S 1.23(5) . ?
N1S C2S 1.39(2) . ?
N1S C3S 1.49(3) . ?
O2S C4S 1.16(2) . ?
N2S C4S 1.330(18) . ?
N2S C5S 1.420(16) . ?
N2S C6S 1.431(17) . ?
O3S C7S 1.11(2) . ?
N3S C7S 1.306(19) . ?
N3S C9S 1.394(19) . ?
N3S C8S 1.441(19) . ?
