#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301906.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_4301906
loop_
_publ_author_name
'Louise N. Dawe'
'Konstantin V. Shuvaev'
'Laurence K. Thompson'
_publ_section_title
;
Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3323
_journal_page_last               3341
_journal_paper_doi               10.1021/ic801078h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C208 H196 Mn16 N68 O68'
_chemical_formula_weight         5615.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                   22.856(2)
_cell_length_b                   22.856(2)
_cell_length_c                   27.634(3)
_cell_measurement_reflns_used    54986
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.8634
_cell_measurement_theta_min      1.7222
_cell_volume                     14436(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            114457
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.8172
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(3)
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         14185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1802P)²+22.4926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.2707
_reflns_number_gt                13823
_reflns_number_total             14185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801078h_si_001_6.cif
_cod_data_source_block           shelxl_(19)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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               4301906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+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
Mn1 Mn 0.82665(4) 0.57325(5) 0.45903(4) 0.0445(3) Uani 1 1 d . . .
Mn2 Mn 0.73539(4) 0.42891(4) 0.42355(4) 0.0422(3) Uani 1 1 d . . .
Mn3 Mn 0.64872(4) 0.29301(4) 0.45145(4) 0.0420(3) Uani 1 1 d . . .
Mn4 Mn 0.51921(4) 0.38715(4) 0.50454(3) 0.0396(2) Uani 1 1 d . . .
O1 O 0.7907(2) 0.4829(2) 0.47189(17) 0.0427(10) Uani 1 1 d . . .
O2 O 0.6324(2) 0.2505(2) 0.52216(18) 0.0458(10) Uani 1 1 d . . .
O3 O 0.5537(2) 0.3207(2) 0.45480(18) 0.0480(11) Uani 1 1 d . . .
O4 O 0.3260(2) 0.4925(2) 0.43503(17) 0.0453(10) Uani 1 1 d . . .
O5 O 0.6726(3) 0.3658(2) 0.4111(2) 0.0636(15) Uani 1 1 d . . .
O6 O 0.4452(5) 0.4286(5) 0.5384(3) 0.044(2) Uani 0.50 1 d P . .
H33 H 0.4633 0.4443 0.5670 0.047 Uiso 1 1 d . . .
O7 O 0.4666(5) 0.4579(5) 0.5316(3) 0.042(2) Uani 0.50 1 d P . .
O8 O 0.1852 0.5099 0.1735 0.251 Uiso 1 1 d . . .
O9 O 0.2746 0.5128 0.1971 0.191 Uiso 1 1 d . . .
O10 O 0.2335 0.4417 0.2325 0.304 Uiso 1 1 d . . .
O11 O 0.0396(12) 0.0261(12) 0.2085(6) 0.152(10) Uani 0.50 1 d P . .
O12 O 0.0758(6) 0.0701(5) 0.1199(4) 0.126(4) Uani 1 1 d . . .
O13 O 0.1747(17) 0.1661(15) 0.1965(7) 0.27(2) Uani 0.50 1 d P . .
O14 O 0.0845(5) 0.4310(9) 0.1780(4) 0.181(7) Uani 1 1 d . . .
O15 O 0.6263(17) 0.1773(11) 0.2384(10) 0.208(16) Uani 0.50 1 d P . .
O16 O 0.860(2) 0.2026(15) 0.2256(11) 0.28(2) Uani 0.50 1 d P . .
O17 O 0.5000 0.5000 0.6029(6) 0.139(6) Uani 1 2 d S . .
O18 O 0.6302(10) 0.4562(9) 0.0870(16) 0.186(15) Uani 0.50 1 d P . .
O19 O 0.9610(7) 0.2856(6) 0.1896(4) 0.167(6) Uani 1 1 d . . .
O20 O 0.8231(10) 0.3813(6) 0.0482(9) 0.278(14) Uani 1 1 d . . .
O21 O 0.9176(18) 0.4312(14) 0.0857(14) 0.105(12) Uani 0.25 1 d P . .
O22 O 0.9703(9) 0.4850(11) 0.0683(11) 0.200(18) Uani 0.50 1 d P . .
O23 O 0.4783(15) 0.4340(16) 0.086(3) 0.21(4) Uani 0.25 1 d P . .
N1 N 0.8897(2) 0.6445(3) 0.4934(2) 0.0493(13) Uani 1 1 d . . .
N2 N 0.8477(2) 0.5466(3) 0.5326(2) 0.0455(13) Uani 1 1 d . . .
N3 N 0.8243(2) 0.4953(2) 0.5509(2) 0.0436(11) Uani 1 1 d . . .
N4 N 0.7355(2) 0.3876(2) 0.4981(2) 0.0410(11) Uani 1 1 d . . .
N5 N 0.7023(3) 0.3404(2) 0.5086(2) 0.0428(12) Uani 1 1 d . . .
N6 N 0.6514(3) 0.2542(3) 0.6049(2) 0.0521(14) Uani 1 1 d . . .
N7 N 0.6108(3) 0.2093(3) 0.6058(2) 0.0488(13) Uani 1 1 d . . .
N8 N 0.5326(3) 0.1245(3) 0.6049(2) 0.0480(13) Uani 1 1 d . . .
N9 N 0.7042(3) 0.2174(3) 0.4179(2) 0.0496(13) Uani 1 1 d . . .
N10 N 0.6007(3) 0.2583(3) 0.3894(2) 0.0478(13) Uani 1 1 d . . .
N11 N 0.5485(3) 0.2834(3) 0.3764(2) 0.0463(13) Uani 1 1 d . . .
N12 N 0.4553(2) 0.3765(2) 0.4415(2) 0.0406(11) Uani 1 1 d . . .
N13 N 0.4085(2) 0.4125(2) 0.43663(19) 0.0401(11) Uani 1 1 d . . .
N14 N 0.3145(3) 0.4768(3) 0.3525(2) 0.0450(12) Uani 1 1 d . . .
N15 N 0.2747(2) 0.5214(3) 0.3566(2) 0.0446(12) Uani 1 1 d . . .
N16 N 0.1984(3) 0.6093(3) 0.3670(2) 0.0512(14) Uani 1 1 d . . .
N17 N 0.2215 0.4830 0.1993 0.162 Uiso 1 1 d . . .
C1 C 0.9109(3) 0.6956(3) 0.4748(3) 0.0529(17) Uani 1 1 d . . .
C2 C 0.8949(4) 0.7132(4) 0.4260(4) 0.067(2) Uani 1 1 d . . .
H1 H 0.8722 0.6881 0.4059 0.083 Uiso 1 1 d . . .
C3 C 0.9131(5) 0.7651(5) 0.4078(5) 0.082(3) Uani 1 1 d . . .
H2 H 0.8992 0.7791 0.3773 0.102 Uiso 1 1 d . . .
C4 C 0.9501(5) 0.8001(4) 0.4339(6) 0.091(4) Uani 1 1 d . . .
H3 H 0.9647 0.8342 0.4178 0.104 Uiso 1 1 d . . .
C5 C 0.9686(5) 0.7852(5) 0.4800(5) 0.089(4) Uani 1 1 d . . .
H4 H 0.9936 0.8132 0.4978 0.112 Uiso 1 1 d . . .
C6 C 0.9477(4) 0.7336(4) 0.5007(4) 0.065(2) Uani 1 1 d . . .
C7 C 0.9618(4) 0.7179(4) 0.5473(4) 0.068(2) Uani 1 1 d . . .
H5 H 0.9872 0.7419 0.5653 0.087 Uiso 1 1 d . . .
C8 C 0.9401(4) 0.6678(4) 0.5668(4) 0.067(2) Uani 1 1 d . . .
H6 H 0.9477 0.6586 0.5991 0.077 Uiso 1 1 d . . .
C9 C 0.9043(3) 0.6315(4) 0.5373(3) 0.0556(18) Uani 1 1 d . . .
C10 C 0.8803(3) 0.5783(3) 0.5588(3) 0.0520(16) Uani 1 1 d . . .
H7 H 0.8870 0.5680 0.5916 0.065 Uiso 1 1 d . . .
C11 C 0.7954(3) 0.4675(3) 0.5173(3) 0.0455(15) Uani 1 1 d . . .
C12 C 0.7651(3) 0.4142(3) 0.5337(3) 0.0461(15) Uani 1 1 d . . .
C13 C 0.7642(3) 0.3944(3) 0.5810(3) 0.0473(15) Uani 1 1 d . . .
H8 H 0.7883 0.4121 0.6051 0.059 Uiso 1 1 d . . .
C14 C 0.7302(3) 0.3472(3) 0.5921(3) 0.0500(15) Uani 1 1 d . . .
H9 H 0.7277 0.3335 0.6238 0.062 Uiso 1 1 d . . .
C15 C 0.6990(3) 0.3219(3) 0.5533(3) 0.0488(15) Uani 1 1 d . . .
C16 C 0.6577(3) 0.2710(3) 0.5598(3) 0.0451(14) Uani 1 1 d . . .
C17 C 0.5977(4) 0.1880(3) 0.6475(3) 0.0566(18) Uani 1 1 d . . .
H10 H 0.6162 0.2012 0.6756 0.073 Uiso 1 1 d . . .
C18 C 0.5530(4) 0.1418(4) 0.6483(3) 0.0554(18) Uani 1 1 d . . .
C19 C 0.5328(4) 0.1193(4) 0.6918(3) 0.065(2) Uani 1 1 d . . .
H11 H 0.5500 0.1338 0.7217 0.079 Uiso 1 1 d . . .
C20 C 0.4888(5) 0.0795(5) 0.6909(3) 0.073(3) Uani 1 1 d . . .
H12 H 0.4767 0.0626 0.7209 0.098 Uiso 1 1 d . . .
C21 C 0.4634(4) 0.0625(3) 0.6478(3) 0.0585(19) Uani 1 1 d . . .
C22 C 0.4134(4) 0.0239(4) 0.6440(4) 0.068(2) Uani 1 1 d . . .
H13 H 0.3957 0.0094 0.6733 0.092 Uiso 1 1 d . . .
C23 C 0.3908(4) 0.0092(3) 0.6007(4) 0.062(2) Uani 1 1 d . . .
H14 H 0.3568 -0.0154 0.5989 0.079 Uiso 1 1 d . . .
C24 C 0.4158(4) 0.0287(3) 0.5583(3) 0.0608(19) Uani 1 1 d . . .
H15 H 0.3982 0.0187 0.5279 0.079 Uiso 1 1 d . . .
C25 C 0.4632(4) 0.0668(3) 0.5590(3) 0.0527(16) Uani 1 1 d . . .
H16 H 0.4811 0.0789 0.5300 0.066 Uiso 1 1 d . . .
C26 C 0.4867(3) 0.0853(3) 0.6042(3) 0.0491(15) Uani 1 1 d . . .
C27 C 0.7556(4) 0.1943(3) 0.4326(3) 0.0568(18) Uani 1 1 d . . .
C28 C 0.7757(3) 0.2038(3) 0.4803(3) 0.0558(18) Uani 1 1 d . . .
H17 H 0.7528 0.2286 0.5009 0.073 Uiso 1 1 d . . .
C29 C 0.8235(4) 0.1792(4) 0.4975(4) 0.069(2) Uani 1 1 d . . .
H18 H 0.8361 0.1860 0.5301 0.081 Uiso 1 1 d . . .
C30 C 0.8604(4) 0.1411(5) 0.4663(4) 0.078(3) Uani 1 1 d . . .
H19 H 0.8961 0.1252 0.4777 0.093 Uiso 1 1 d . . .
C31 C 0.8415(4) 0.1313(4) 0.4202(4) 0.072(2) Uani 1 1 d . . .
H20 H 0.8652 0.1082 0.3998 0.089 Uiso 1 1 d . . .
C32 C 0.7896(4) 0.1577(4) 0.4019(4) 0.061(2) Uani 1 1 d . . .
C33 C 0.7694(5) 0.1448(5) 0.3554(4) 0.083(3) Uani 1 1 d . . .
H21 H 0.7929 0.1252 0.3311 0.105 Uiso 1 1 d . . .
C34 C 0.7163(4) 0.1668(4) 0.3407(4) 0.070(2) Uani 1 1 d . . .
H22 H 0.6996 0.1549 0.3116 0.094 Uiso 1 1 d . . .
C35 C 0.6858(3) 0.2040(4) 0.3732(3) 0.0565(18) Uani 1 1 d . . .
C36 C 0.6280(3) 0.2259(3) 0.3587(3) 0.0493(15) Uani 1 1 d . . .
H23 H 0.6120 0.2169 0.3278 0.065 Uiso 1 1 d . . .
C37 C 0.5292(3) 0.3150(3) 0.4126(2) 0.0412(13) Uani 1 1 d . . .
C38 C 0.4765(3) 0.3503(3) 0.4027(2) 0.0438(14) Uani 1 1 d . . .
C39 C 0.4512(3) 0.3582(3) 0.3562(2) 0.0469(15) Uani 1 1 d . . .
H24 H 0.4666 0.3375 0.3289 0.059 Uiso 1 1 d . . .
C40 C 0.4046(3) 0.3949(4) 0.3519(3) 0.0509(16) Uani 1 1 d . . .
H25 H 0.3865 0.4010 0.3213 0.065 Uiso 1 1 d . . .
C41 C 0.3840(3) 0.4219(3) 0.3944(2) 0.0417(13) Uani 1 1 d . . .
C42 C 0.3377(3) 0.4672(3) 0.3940(2) 0.0429(14) Uani 1 1 d . . .
C43 C 0.2507(4) 0.5402(4) 0.3180(3) 0.0541(17) Uani 1 1 d . . .
H26 H 0.2584 0.5210 0.2878 0.068 Uiso 1 1 d . . .
C44 C 0.2087(4) 0.5897(4) 0.3219(3) 0.065(2) Uani 1 1 d . . .
C45 C 0.1858(5) 0.6157(5) 0.2808(4) 0.084(3) Uani 1 1 d . . .
H27 H 0.2001 0.6066 0.2508 0.116 Uiso 1 1 d . . .
C46 C 0.1475(6) 0.6590(6) 0.2845(4) 0.094(4) Uani 1 1 d . . .
H28 H 0.1323 0.6773 0.2565 0.108 Uiso 1 1 d . . .
C47 C 0.1338(4) 0.6822(4) 0.3308(4) 0.074(3) Uani 1 1 d . . .
C48 C 0.0981(5) 0.7304(5) 0.3418(6) 0.097(4) Uani 1 1 d . . .
H29 H 0.0858 0.7533 0.3165 0.120 Uiso 1 1 d . . .
C49 C 0.0837(5) 0.7479(4) 0.3837(5) 0.082(3) Uani 1 1 d . . .
H30 H 0.0616 0.7821 0.3892 0.106 Uiso 1 1 d . . .
C50 C 0.1085(4) 0.7195(4) 0.4259(4) 0.069(2) Uani 1 1 d . . .
H31 H 0.0979 0.7310 0.4569 0.085 Uiso 1 1 d . . .
C51 C 0.1466(3) 0.6734(3) 0.4194(3) 0.0571(18) Uani 1 1 d . . .
H32 H 0.1627 0.6540 0.4458 0.072 Uiso 1 1 d . . .
C52 C 0.1610(3) 0.6544(4) 0.3721(3) 0.0575(18) Uani 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
N7 Mn1 N2 167.1(2) 4_656 . ?
N7 Mn1 O1 111.0(2) 4_656 . ?
N2 Mn1 O1 71.15(19) . . ?
N7 Mn1 O2 70.0(2) 4_656 4_656 ?
N2 Mn1 O2 97.1(2) . 4_656 ?
O1 Mn1 O2 103.05(17) . 4_656 ?
N7 Mn1 N8 72.8(2) 4_656 4_656 ?
N2 Mn1 N8 120.0(2) . 4_656 ?
O1 Mn1 N8 85.83(19) . 4_656 ?
O2 Mn1 N8 142.6(2) 4_656 4_656 ?
N7 Mn1 N1 107.0(2) 4_656 . ?
N2 Mn1 N1 71.5(2) . . ?
O1 Mn1 N1 142.0(2) . . ?
O2 Mn1 N1 88.33(19) 4_656 . ?
N8 Mn1 N1 107.0(2) 4_656 . ?
O5 Mn2 N15 98.6(2) . 3_665 ?
O5 Mn2 O1 152.5(2) . . ?
N15 Mn2 O1 106.3(2) 3_665 . ?
O5 Mn2 N4 82.0(2) . . ?
N15 Mn2 N4 170.9(2) 3_665 . ?
O1 Mn2 N4 71.56(19) . . ?
O5 Mn2 O4 98.3(2) . 3_665 ?
N15 Mn2 O4 69.31(18) 3_665 3_665 ?
O1 Mn2 O4 80.20(17) . 3_665 ?
N4 Mn2 O4 101.58(18) . 3_665 ?
O5 Mn2 N16 94.4(3) . 3_665 ?
N15 Mn2 N16 72.3(2) 3_665 3_665 ?
O1 Mn2 N16 104.0(2) . 3_665 ?
N4 Mn2 N16 116.8(2) . 3_665 ?
O4 Mn2 N16 140.9(2) 3_665 3_665 ?
O5 Mn3 N10 90.1(2) . . ?
O5 Mn3 O2 150.5(2) . . ?
N10 Mn3 O2 116.6(2) . . ?
O5 Mn3 O3 92.9(2) . . ?
N10 Mn3 O3 69.61(19) . . ?
O2 Mn3 O3 85.73(19) . . ?
O5 Mn3 N5 81.4(2) . . ?
N10 Mn3 N5 171.4(2) . . ?
O2 Mn3 N5 71.76(19) . . ?
O3 Mn3 N5 110.83(19) . . ?
O5 Mn3 N9 103.7(3) . . ?
N10 Mn3 N9 72.1(2) . . ?
O2 Mn3 N9 96.7(2) . . ?
O3 Mn3 N9 138.1(2) . . ?
N5 Mn3 N9 109.6(2) . . ?
O7 Mn4 O6 23.0(3) 4_656 4_656 ?
O7 Mn4 O7 70.1(6) 4_656 . ?
O6 Mn4 O7 92.2(5) 4_656 . ?
O7 Mn4 O6 91.2(5) 4_656 . ?
O6 Mn4 O6 114.0(7) 4_656 . ?
O7 Mn4 O6 22.9(3) . . ?
O7 Mn4 O4 157.9(3) 4_656 4_656 ?
O6 Mn4 O4 152.1(3) 4_656 4_656 ?
O7 Mn4 O4 98.4(3) . 4_656 ?
O6 Mn4 O4 81.5(3) . 4_656 ?
O7 Mn4 O3 102.0(3) 4_656 . ?
O6 Mn4 O3 83.2(3) 4_656 . ?
O7 Mn4 O3 160.0(3) . . ?
O6 Mn4 O3 149.2(3) . . ?
O4 Mn4 O3 94.6(2) 4_656 . ?
O7 Mn4 N12 83.7(3) 4_656 . ?
O6 Mn4 N12 90.0(3) 4_656 . ?
O7 Mn4 N12 89.3(3) . . ?
O6 Mn4 N12 82.9(3) . . ?
O4 Mn4 N12 115.73(19) 4_656 . ?
O3 Mn4 N12 71.28(19) . . ?
O7 Mn4 N13 89.1(3) 4_656 4_656 ?
O6 Mn4 N13 83.3(3) 4_656 4_656 ?
O7 Mn4 N13 88.5(3) . 4_656 ?
O6 Mn4 N13 97.6(3) . 4_656 ?
O4 Mn4 N13 71.37(18) 4_656 4_656 ?
O3 Mn4 N13 110.15(19) . 4_656 ?
N12 Mn4 N13 172.8(2) . 4_656 ?
C11 O1 Mn2 118.4(4) . . ?
C11 O1 Mn1 111.6(4) . . ?
Mn2 O1 Mn1 128.7(2) . . ?
C16 O2 Mn3 118.7(4) . . ?
C16 O2 Mn1 111.5(4) . 2_566 ?
Mn3 O2 Mn1 129.8(2) . 2_566 ?
C37 O3 Mn4 118.4(4) . . ?
C37 O3 Mn3 110.4(4) . . ?
Mn4 O3 Mn3 124.3(2) . . ?
C42 O4 Mn4 118.6(4) . 2_566 ?
C42 O4 Mn2 110.6(4) . 3_665 ?
Mn4 O4 Mn2 126.1(2) 2_566 3_665 ?
Mn2 O5 Mn3 130.8(3) . . ?
O7 O6 Mn4 78.2(9) . 2_566 ?
O7 O6 Mn4 78.3(10) . . ?
Mn4 O6 Mn4 119.4(5) 2_566 . ?
O6 O7 Mn4 78.9(10) . 2_566 ?
O6 O7 Mn4 78.8(10) . . ?
Mn4 O7 Mn4 119.8(5) 2_566 . ?
O22 O22 O21 156(2) 3_765 . ?
C9 N1 C1 117.3(7) . . ?
C9 N1 Mn1 112.0(5) . . ?
C1 N1 Mn1 130.7(5) . . ?
C10 N2 N3 120.1(6) . . ?
C10 N2 Mn1 120.3(5) . . ?
N3 N2 Mn1 119.5(4) . . ?
C11 N3 N2 110.3(6) . . ?
C12 N4 N5 119.3(6) . . ?
C12 N4 Mn2 118.6(4) . . ?
N5 N4 Mn2 121.8(4) . . ?
C15 N5 N4 119.4(6) . . ?
C15 N5 Mn3 118.2(4) . . ?
N4 N5 Mn3 122.4(4) . . ?
C16 N6 N7 108.0(6) . . ?
C17 N7 N6 116.9(7) . . ?
C17 N7 Mn1 120.7(5) . 2_566 ?
N6 N7 Mn1 122.3(5) . 2_566 ?
C18 N8 C26 117.7(7) . . ?
C18 N8 Mn1 113.8(5) . 2_566 ?
C26 N8 Mn1 128.1(5) . 2_566 ?
C35 N9 C27 117.4(7) . . ?
C35 N9 Mn3 111.3(5) . . ?
C27 N9 Mn3 130.0(5) . . ?
C36 N10 N11 119.2(6) . . ?
C36 N10 Mn3 118.9(5) . . ?
N11 N10 Mn3 119.4(4) . . ?
C37 N11 N10 108.8(6) . . ?
C38 N12 N13 118.9(5) . . ?
C38 N12 Mn4 115.7(4) . . ?
N13 N12 Mn4 121.0(4) . . ?
C41 N13 N12 121.6(6) . . ?
C41 N13 Mn4 115.2(4) . 2_566 ?
N12 N13 Mn4 120.5(4) . 2_566 ?
C42 N14 N15 109.2(6) . . ?
C43 N15 N14 117.8(6) . . ?
C43 N15 Mn2 119.3(5) . 3_665 ?
N14 N15 Mn2 121.8(4) . 3_665 ?
C44 N16 C52 117.7(7) . . ?
C44 N16 Mn2 112.4(5) . 3_665 ?
C52 N16 Mn2 128.6(6) . 3_665 ?
O8 N17 O10 150.050(1) . . ?
O8 N17 O9 108.200(1) . . ?
O10 N17 O9 101.2 . . ?
N1 C1 C6 123.4(8) . . ?
N1 C1 C2 119.8(7) . . ?
C6 C1 C2 116.8(8) . . ?
C3 C2 C1 120.6(10) . . ?
C2 C3 C4 120.3(12) . . ?
C3 C4 C5 122.1(10) . . ?
C4 C5 C6 118.7(11) . . ?
C7 C6 C5 121.6(10) . . ?
C7 C6 C1 117.1(8) . . ?
C5 C6 C1 121.3(11) . . ?
C8 C7 C6 120.4(9) . . ?
C7 C8 C9 118.3(9) . . ?
N1 C9 C8 123.6(8) . . ?
N1 C9 C10 118.3(7) . . ?
C8 C9 C10 118.0(8) . . ?
N2 C10 C9 117.7(7) . . ?
N3 C11 O1 126.5(6) . . ?
N3 C11 C12 114.9(6) . . ?
O1 C11 C12 118.6(6) . . ?
N4 C12 C13 122.6(6) . . ?
N4 C12 C11 112.7(6) . . ?
C13 C12 C11 124.6(6) . . ?
C14 C13 C12 118.6(7) . . ?
C13 C14 C15 116.1(7) . . ?
N5 C15 C14 123.9(6) . . ?
N5 C15 C16 113.3(6) . . ?
C14 C15 C16 122.8(7) . . ?
O2 C16 N6 127.9(6) . . ?
O2 C16 C15 118.1(6) . . ?
N6 C16 C15 114.0(6) . . ?
N7 C17 C18 116.4(7) . . ?
N8 C18 C19 123.3(8) . . ?
N8 C18 C17 116.1(7) . . ?
C19 C18 C17 120.7(8) . . ?
C20 C19 C18 118.6(9) . . ?
C19 C20 C21 121.1(8) . . ?
C20 C21 C26 118.2(7) . . ?
C20 C21 C22 124.4(8) . . ?
C26 C21 C22 117.4(8) . . ?
C23 C22 C21 121.3(8) . . ?
C22 C23 C24 121.0(8) . . ?
C23 C24 C25 120.9(8) . . ?
C24 C25 C26 119.5(7) . . ?
N8 C26 C21 120.9(7) . . ?
N8 C26 C25 119.3(7) . . ?
C21 C26 C25 119.7(7) . . ?
N9 C27 C28 120.2(7) . . ?
N9 C27 C32 121.8(8) . . ?
C28 C27 C32 117.9(8) . . ?
C29 C28 C27 122.8(9) . . ?
C28 C29 C30 120.7(10) . . ?
C31 C30 C29 117.3(8) . . ?
C30 C31 C32 121.8(9) . . ?
C33 C32 C31 120.8(8) . . ?
C33 C32 C27 119.4(8) . . ?
C31 C32 C27 119.6(9) . . ?
C34 C33 C32 119.2(9) . . ?
C33 C34 C35 117.7(9) . . ?
N9 C35 C34 124.4(8) . . ?
N9 C35 C36 117.2(7) . . ?
C34 C35 C36 118.2(8) . . ?
N10 C36 C35 116.8(7) . . ?
O3 C37 N11 126.5(6) . . ?
O3 C37 C38 117.6(5) . . ?
N11 C37 C38 115.7(6) . . ?
N12 C38 C39 122.0(6) . . ?
N12 C38 C37 113.3(6) . . ?
C39 C38 C37 124.7(6) . . ?
C40 C39 C38 118.3(6) . . ?
C39 C40 C41 117.4(6) . . ?
N13 C41 C40 121.8(6) . . ?
N13 C41 C42 115.2(6) . . ?
C40 C41 C42 122.7(6) . . ?
N14 C42 O4 128.2(6) . . ?
N14 C42 C41 115.0(6) . . ?
O4 C42 C41 116.8(5) . . ?
N15 C43 C44 118.2(7) . . ?
N16 C44 C45 123.4(8) . . ?
N16 C44 C43 115.7(7) . . ?
C45 C44 C43 120.8(8) . . ?
C46 C45 C44 120.5(10) . . ?
C45 C46 C47 119.6(10) . . ?
C48 C47 C46 127.9(10) . . ?
C48 C47 C52 115.0(11) . . ?
C46 C47 C52 117.0(8) . . ?
C49 C48 C47 126.5(11) . . ?
C48 C49 C50 119.4(9) . . ?
C51 C50 C49 119.0(10) . . ?
C50 C51 C52 120.1(9) . . ?
N16 C52 C51 118.7(7) . . ?
N16 C52 C47 121.6(8) . . ?
C51 C52 C47 119.7(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N7 2.150(7) 4_656 ?
Mn1 N2 2.176(6) . ?
Mn1 O1 2.250(5) . ?
Mn1 O2 2.282(5) 4_656 ?
Mn1 N8 2.286(6) 4_656 ?
Mn1 N1 2.373(6) . ?
Mn2 O5 2.064(5) . ?
Mn2 N15 2.183(6) 3_665 ?
Mn2 O1 2.215(5) . ?
Mn2 N4 2.267(6) . ?
Mn2 O4 2.302(5) 3_665 ?
Mn2 N16 2.344(6) 3_665 ?
Mn3 O5 2.077(5) . ?
Mn3 N10 2.185(6) . ?
Mn3 O2 2.214(5) . ?
Mn3 O3 2.263(5) . ?
Mn3 N5 2.272(6) . ?
Mn3 N9 2.335(6) . ?
Mn4 O7 2.138(10) 4_656 ?
Mn4 O6 2.144(9) 4_656 ?
Mn4 O7 2.149(10) . ?
Mn4 O6 2.153(9) . ?
Mn4 O4 2.193(5) 4_656 ?
Mn4 O3 2.195(5) . ?
Mn4 N12 2.286(6) . ?
Mn4 N13 2.306(6) 4_656 ?
O1 C11 1.307(9) . ?
O2 C16 1.278(9) . ?
O2 Mn1 2.282(5) 2_566 ?
O3 C37 1.300(8) . ?
O4 C42 1.300(8) . ?
O4 Mn4 2.194(5) 2_566 ?
O4 Mn2 2.302(5) 3_665 ?
O6 O7 0.852(12) . ?
O6 Mn4 2.144(9) 2_566 ?
O7 Mn4 2.138(10) 2_566 ?
O8 N17 1.2551 . ?
O9 N17 1.39412(14) . ?
O10 N17 1.3436 . ?
O21 O22 1.79(5) . ?
O22 O22 1.52(5) 3_765 ?
N1 C9 1.292(11) . ?
N1 C1 1.364(10) . ?
N2 C10 1.264(10) . ?
N2 N3 1.385(8) . ?
N3 C11 1.305(9) . ?
N4 C12 1.340(9) . ?
N4 N5 1.350(8) . ?
N5 C15 1.309(10) . ?
N6 C16 1.312(10) . ?
N6 N7 1.384(9) . ?
N7 C17 1.286(11) . ?
N7 Mn1 2.150(7) 2_566 ?
N8 C18 1.347(10) . ?
N8 C26 1.380(9) . ?
N8 Mn1 2.286(6) 2_566 ?
N9 C35 1.342(11) . ?
N9 C27 1.348(10) . ?
N10 C36 1.288(9) . ?
N10 N11 1.371(8) . ?
N11 C37 1.312(9) . ?
N12 C38 1.320(9) . ?
N12 N13 1.356(8) . ?
N13 C41 1.312(8) . ?
N13 Mn4 2.306(6) 2_566 ?
N14 C42 1.282(9) . ?
N14 N15 1.370(7) . ?
N15 C43 1.274(9) . ?
N15 Mn2 2.183(6) 3_665 ?
N16 C44 1.345(11) . ?
N16 C52 1.349(10) . ?
N16 Mn2 2.344(6) 3_665 ?
C1 C6 1.405(12) . ?
C1 C2 1.456(14) . ?
C2 C3 1.356(13) . ?
C3 C4 1.369(18) . ?
C4 C5 1.38(2) . ?
C5 C6 1.396(14) . ?
C6 C7 1.374(16) . ?
C7 C8 1.360(13) . ?
C8 C9 1.421(11) . ?
C9 C10 1.462(11) . ?
C11 C12 1.475(10) . ?
C12 C13 1.382(11) . ?
C13 C14 1.365(10) . ?
C14 C15 1.410(11) . ?
C15 C16 1.509(9) . ?
C17 C18 1.470(11) . ?
C18 C19 1.387(11) . ?
C19 C20 1.357(14) . ?
C20 C21 1.381(13) . ?
C21 C26 1.414(11) . ?
C21 C22 1.448(12) . ?
C22 C23 1.346(14) . ?
C23 C24 1.378(13) . ?
C24 C25 1.391(12) . ?
C25 C26 1.424(11) . ?
C27 C28 1.413(12) . ?
C27 C32 1.422(11) . ?
C28 C29 1.318(12) . ?
C29 C30 1.486(14) . ?
C30 C31 1.364(16) . ?
C31 C32 1.422(13) . ?
C32 C33 1.397(15) . ?
C33 C34 1.375(15) . ?
C34 C35 1.421(12) . ?
C35 C36 1.469(11) . ?
C37 C38 1.477(9) . ?
C38 C39 1.420(9) . ?
C39 C40 1.362(11) . ?
C40 C41 1.407(9) . ?
C41 C42 1.482(9) . ?
C43 C44 1.487(12) . ?
C44 C45 1.386(12) . ?
C45 C46 1.324(16) . ?
C46 C47 1.420(17) . ?
C47 C48 1.405(14) . ?
C47 C52 1.446(13) . ?
C48 C49 1.270(19) . ?
C49 C50 1.449(16) . ?
C50 C51 1.378(12) . ?
C51 C52 1.415(13) . ?
