#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200362.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_7200362
loop_
_publ_author_name
'Moon, Dohyun'
'Song, Jiheh'
'Lah, Myoung Soo'
_publ_section_title
;
 2D Layered metal--organic frameworks built using a hexanuclear
 metallamacrocycle and an octanuclear metallamacrocycle as
 supramolecular building blocks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              770
_journal_paper_doi               10.1039/b813603c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         Mn6C92H102N18O20,C8H18N2O2,C4N1O1,O1
_chemical_formula_sum            'C104 H120 Mn6 N21 O24'
_chemical_formula_weight         2377.85
_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                90.00
_cell_angle_beta                 100.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.675(3)
_cell_length_b                   28.710(6)
_cell_length_c                   23.663(5)
_cell_measurement_reflns_used    11692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      1.88
_cell_volume                     11148(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP3,Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39781
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0646
_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)+(0.1120P)²+25.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                10901
_reflns_number_total             11692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813603c.txt
_cod_data_source_block           mslah
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200362
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 0.33732(2) -0.133620(15) 0.487864(19) 0.03259(13) Uani 1 1 d . . .
O1A O 0.26776(12) -0.16524(7) 0.43031(10) 0.0393(5) Uani 1 1 d . . .
O2A O 0.17067(12) -0.02829(7) 0.43512(9) 0.0365(4) Uani 1 1 d . A .
O3A O 0.40132(12) -0.09232(7) 0.54252(9) 0.0377(4) Uani 1 1 d . . .
N1A N 0.27638(14) -0.07628(8) 0.46961(11) 0.0343(5) Uani 1 1 d . . .
N2A N 0.31030(14) -0.03698(8) 0.50124(11) 0.0351(5) Uani 1 1 d . A .
N3A N 0.25683(16) -0.15674(9) 0.55154(12) 0.0383(5) Uani 1 1 d . . .
N4A N 0.08927(17) -0.29992(9) 0.85610(11) 0.0409(6) Uani 1 1 d . . .
C1A C 0.19950(17) -0.15091(10) 0.39734(13) 0.0343(6) Uani 1 1 d . . .
C2A C 0.16574(16) -0.10576(10) 0.39927(12) 0.0323(5) Uani 1 1 d . . .
C3A C 0.09163(18) -0.09549(11) 0.36264(13) 0.0389(6) Uani 1 1 d . . .
H3A H 0.0689 -0.0652 0.3636 0.047 Uiso 1 1 calc R . .
C4A C 0.0515(2) -0.12820(12) 0.32561(14) 0.0433(7) Uani 1 1 d . . .
H4A H 0.0011 -0.1206 0.3017 0.052 Uiso 1 1 calc R . .
C5A C 0.08472(19) -0.17226(12) 0.32324(14) 0.0432(7) Uani 1 1 d . . .
H5A H 0.0577 -0.1948 0.2972 0.052 Uiso 1 1 calc R . .
C6A C 0.15723(19) -0.18340(11) 0.35878(14) 0.0401(6) Uani 1 1 d . . .
H6A H 0.1790 -0.2138 0.3571 0.048 Uiso 1 1 calc R . .
C7A C 0.20525(16) -0.06823(10) 0.43614(12) 0.0325(5) Uani 1 1 d . . .
C8A C 0.37542(17) -0.04941(10) 0.53749(14) 0.0371(6) Uani 1 1 d . . .
C9A C 0.4224(2) -0.01321(12) 0.57540(16) 0.0495(8) Uani 1 1 d . . .
H9A1 H 0.4110 0.0179 0.5578 0.059 Uiso 1 1 calc R . .
H9A2 H 0.4815 -0.0194 0.5791 0.059 Uiso 1 1 calc R . .
C10A C 0.3984(4) -0.0138(2) 0.6352(2) 0.0931(18) Uani 1 1 d . . .
H10A H 0.3388 -0.0147 0.6311 0.140 Uiso 1 1 calc R . .
H10B H 0.4191 0.0143 0.6563 0.140 Uiso 1 1 calc R . .
H10C H 0.4218 -0.0414 0.6563 0.140 Uiso 1 1 calc R . .
C11A C 0.2408(2) -0.20186(11) 0.55470(15) 0.0442(7) Uani 1 1 d . . .
H11A H 0.2654 -0.2225 0.5315 0.053 Uiso 1 1 calc R . .
C12A C 0.1915(2) -0.22060(11) 0.58880(15) 0.0437(7) Uani 1 1 d . . .
H12A H 0.1819 -0.2532 0.5887 0.052 Uiso 1 1 calc R . .
C13A C 0.1550(2) -0.19101(12) 0.62411(15) 0.0439(7) Uani 1 1 d . . .
C14A C 0.1691(2) -0.14340(12) 0.62006(15) 0.0449(7) Uani 1 1 d . . .
H14A H 0.1444 -0.1219 0.6422 0.054 Uiso 1 1 calc R . .
C15A C 0.2195(2) -0.12787(11) 0.58339(15) 0.0430(7) Uani 1 1 d . . .
H15A H 0.2281 -0.0953 0.5806 0.052 Uiso 1 1 calc R . .
C16A C 0.1097(2) -0.21091(13) 0.66816(16) 0.0495(8) Uani 1 1 d . . .
H16A H 0.0833 -0.2406 0.6542 0.059 Uiso 1 1 calc R . .
H16B H 0.0669 -0.1889 0.6754 0.059 Uiso 1 1 calc R . .
C17A C 0.1713(2) -0.21914(14) 0.72365(17) 0.0546(9) Uani 1 1 d . . .
H17A H 0.2188 -0.2361 0.7141 0.065 Uiso 1 1 calc R . .
H17B H 0.1908 -0.1886 0.7400 0.065 Uiso 1 1 calc R . .
C18A C 0.1375(2) -0.24641(13) 0.76870(16) 0.0486(8) Uani 1 1 d . . .
C19A C 0.1207(3) -0.29330(15) 0.76172(17) 0.0616(10) Uani 1 1 d . . .
H19A H 0.1257 -0.3083 0.7267 0.074 Uiso 1 1 calc R . .
C20A C 0.0965(3) -0.31867(14) 0.80573(16) 0.0576(9) Uani 1 1 d . . .
H20A H 0.0846 -0.3508 0.7997 0.069 Uiso 1 1 calc R . .
C21A C 0.1029(2) -0.25419(11) 0.86166(15) 0.0457(7) Uani 1 1 d . . .
H21A H 0.0965 -0.2399 0.8968 0.055 Uiso 1 1 calc R . .
C22A C 0.1257(2) -0.22637(12) 0.81972(16) 0.0497(8) Uani 1 1 d . . .
H22A H 0.1333 -0.1938 0.8258 0.060 Uiso 1 1 calc R . .
Mn2B Mn 0.22077(2) 0.022285(15) 0.486049(19) 0.03260(13) Uani 1 1 d . . .
O1B O 0.17560(14) 0.00454(8) 0.54974(10) 0.0424(5) Uani 1 1 d . A .
O2B O 0.29995(13) 0.13202(7) 0.59522(9) 0.0380(5) Uani 1 1 d . A .
O3B O 0.28002(12) 0.04781(7) 0.42966(9) 0.0364(4) Uani 1 1 d . A .
N1B N 0.27773(14) 0.07328(8) 0.52954(11) 0.0339(5) Uani 1 1 d . A .
N2B N 0.33501(14) 0.09702(8) 0.50214(10) 0.0336(5) Uani 1 1 d . . .
C1B C 0.16760(18) 0.02982(11) 0.59556(13) 0.0386(6) Uani 1 1 d . . .
C2B C 0.20742(17) 0.07251(10) 0.61067(13) 0.0352(6) Uani 1 1 d . A .
C3B C 0.19674(19) 0.09532(12) 0.66130(14) 0.0407(6) Uani 1 1 d . . .
H3B H 0.2247 0.1237 0.6718 0.049 Uiso 1 1 calc R A .
C4B C 0.1460(2) 0.07706(13) 0.69632(14) 0.0466(7) Uani 1 1 d . A .
H4B H 0.1390 0.0927 0.7305 0.056 Uiso 1 1 calc R . .
C5B C 0.1060(2) 0.03577(14) 0.68067(15) 0.0495(8) Uani 1 1 d . . .
H5B H 0.0708 0.0232 0.7042 0.059 Uiso 1 1 calc R A .
C6B C 0.1159(2) 0.01223(13) 0.63164(15) 0.0459(7) Uani 1 1 d . A .
H6B H 0.0876 -0.0162 0.6220 0.055 Uiso 1 1 calc R . .
C7B C 0.26464(17) 0.09365(10) 0.57748(12) 0.0338(6) Uani 1 1 d . . .
C8B C 0.33005(17) 0.08076(10) 0.44991(13) 0.0349(6) Uani 1 1 d . A .
C9B C 0.38156(19) 0.10125(11) 0.41011(14) 0.0399(6) Uani 1 1 d . . .
H9B1 H 0.4064 0.0758 0.3909 0.048 Uiso 1 1 calc R A .
H9B2 H 0.4262 0.1198 0.4327 0.048 Uiso 1 1 calc R . .
C10B C 0.3311(2) 0.13248(13) 0.36450(16) 0.0504(8) Uani 1 1 d . A .
H10D H 0.2859 0.1144 0.3428 0.076 Uiso 1 1 calc R . .
H10E H 0.3658 0.1441 0.3382 0.076 Uiso 1 1 calc R . .
H10F H 0.3093 0.1588 0.3833 0.076 Uiso 1 1 calc R . .
O41B O 0.11184(13) 0.06428(8) 0.45367(11) 0.0449(5) Uani 1 1 d . A 1
N31B N 0.02603(19) 0.10876(11) 0.49270(14) 0.0522(7) Uani 1 1 d . A 1
C11B C 0.0909(2) 0.10330(13) 0.46798(16) 0.0499(8) Uani 1 1 d . A 1
C12B C 0.1392(3) 0.14693(15) 0.4595(2) 0.0658(11) Uani 1 1 d . A 1
H12D H 0.1664 0.1586 0.4969 0.099 Uiso 1 1 calc R A 1
H12E H 0.1021 0.1708 0.4403 0.099 Uiso 1 1 calc R A 1
H12F H 0.1801 0.1395 0.4358 0.099 Uiso 1 1 calc R A 1
C13B C 0.0011(3) 0.15253(14) 0.5155(2) 0.0629(10) Uani 1 1 d . A 1
H13A H 0.0314 0.1783 0.5021 0.094 Uiso 1 1 calc R A 1
H13B H 0.0126 0.1515 0.5576 0.094 Uiso 1 1 calc R A 1
H13C H -0.0574 0.1572 0.5022 0.094 Uiso 1 1 calc R A 1
C14B C -0.0204(2) 0.06697(15) 0.50205(19) 0.0584(9) Uani 1 1 d . A 1
H14D H -0.0009 0.0405 0.4821 0.088 Uiso 1 1 calc R A 1
H14E H -0.0784 0.0722 0.4870 0.088 Uiso 1 1 calc R A 1
H14F H -0.0130 0.0603 0.5433 0.088 Uiso 1 1 calc R A 1
Mn3C Mn 0.39672(2) 0.152111(15) 0.564081(19) 0.03276(13) Uani 1 1 d . . .
O1C O 0.35156(12) 0.20216(7) 0.51936(9) 0.0369(4) Uani 1 1 d . . .
O2C O 0.59070(12) 0.18718(7) 0.48387(10) 0.0369(4) Uani 1 1 d . . .
O3C O 0.46268(13) 0.10627(8) 0.61079(9) 0.0384(4) Uani 1 1 d . . .
N1C N 0.49989(14) 0.16081(8) 0.53813(11) 0.0333(5) Uani 1 1 d . . .
N2C N 0.56284(14) 0.13160(9) 0.56466(11) 0.0360(5) Uani 1 1 d . . .
C1C C 0.37618(17) 0.22227(10) 0.47424(13) 0.0346(6) Uani 1 1 d . A .
C2C C 0.45531(17) 0.21713(10) 0.46139(14) 0.0362(6) Uani 1 1 d . . .
C3C C 0.47357(19) 0.23873(11) 0.41156(15) 0.0426(7) Uani 1 1 d . A .
H3C H 0.5265 0.2352 0.4025 0.051 Uiso 1 1 calc R . .
C4C C 0.4161(2) 0.26495(13) 0.37563(16) 0.0488(8) Uani 1 1 d . . .
H4C H 0.4289 0.2783 0.3416 0.059 Uiso 1 1 calc R A .
C5C C 0.3395(2) 0.27146(12) 0.38991(16) 0.0482(8) Uani 1 1 d . A .
H5C H 0.3005 0.2905 0.3664 0.058 Uiso 1 1 calc R . .
C6C C 0.31962(18) 0.25022(11) 0.43848(14) 0.0412(7) Uani 1 1 d . . .
H6C H 0.2669 0.2547 0.4475 0.049 Uiso 1 1 calc R A .
C7C C 0.51824(17) 0.18767(10) 0.49576(13) 0.0350(6) Uani 1 1 d . A .
C8C C 0.53697(18) 0.10496(10) 0.60169(13) 0.0365(6) Uani 1 1 d . A .
C9C C 0.5953(2) 0.07161(12) 0.63670(14) 0.0432(7) Uani 1 1 d . . .
H9C1 H 0.6510 0.0774 0.6293 0.052 Uiso 1 1 calc R A .
H9C2 H 0.5800 0.0393 0.6248 0.052 Uiso 1 1 calc R . .
C10C C 0.5946(4) 0.0770(2) 0.70070(19) 0.0848(16) Uani 1 1 d . A .
H10G H 0.6203 0.1066 0.7142 0.127 Uiso 1 1 calc R . .
H10H H 0.6250 0.0512 0.7217 0.127 Uiso 1 1 calc R . .
H10I H 0.5383 0.0766 0.7073 0.127 Uiso 1 1 calc R . .
O1S O 0.1317(2) 0.89908(15) 0.74177(16) 0.0871(11) Uani 1 1 d . . .
N1S N 0.2090(2) 0.96000(14) 0.77528(15) 0.0658(9) Uani 1 1 d . . .
C1S C 0.1439(3) 0.9337(2) 0.77439(19) 0.0702(12) Uani 1 1 d . . .
C2S C 0.0855(3) 0.9479(3) 0.8129(2) 0.0889(18) Uani 1 1 d . . .
H2S1 H 0.0586 0.9771 0.7988 0.133 Uiso 1 1 calc R . .
H2S2 H 0.1154 0.9524 0.8521 0.133 Uiso 1 1 calc R . .
H2S3 H 0.0444 0.9235 0.8128 0.133 Uiso 1 1 calc R . .
C3S C 0.2656(3) 0.9497(2) 0.7369(2) 0.0754(13) Uani 1 1 d . . .
H3S1 H 0.2515 0.9196 0.7180 0.113 Uiso 1 1 calc R . .
H3S2 H 0.3212 0.9482 0.7589 0.113 Uiso 1 1 calc R . .
H3S3 H 0.2623 0.9742 0.7077 0.113 Uiso 1 1 calc R . .
C4S C 0.2285(4) 1.00150(17) 0.81086(19) 0.0741(13) Uani 1 1 d . . .
H4S1 H 0.1840 1.0079 0.8318 0.111 Uiso 1 1 calc R . .
H4S2 H 0.2355 1.0282 0.7863 0.111 Uiso 1 1 calc R . .
H4S3 H 0.2790 0.9963 0.8383 0.111 Uiso 1 1 calc R . .
O2S O 1.0000 0.73287(16) 0.2500 0.0840(14) Uani 1 2 d S . .
N2S N 0.9788(5) 0.6583(3) 0.2306(4) 0.071(2) Uani 0.50 1 d P . .
C5S C 1.0248(5) 0.6920(3) 0.2620(4) 0.060(2) Uani 0.50 1 d P . .
C6S C 0.9046(4) 0.6739(3) 0.1917(3) 0.102(2) Uani 1 1 d . . .
C7S C 1.0000 0.6079(3) 0.2500 0.146(6) Uani 1 2 d S . .
O1W O 0.0000 0.8489(3) 0.7500 0.231(7) Uani 1 2 d S . .
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 171.26(9) . . ?
O1A Mn1A N1A 90.99(10) . . ?
O3A Mn1A N1A 80.42(10) . . ?
O1A Mn1A O2C 97.43(9) . 5_656 ?
O3A Mn1A O2C 91.19(9) . 5_656 ?
N1A Mn1A O2C 171.55(10) . 5_656 ?
O1A Mn1A N2C 91.98(10) . 5_656 ?
O3A Mn1A N2C 88.80(9) . 5_656 ?
N1A Mn1A N2C 105.35(10) . 5_656 ?
O2C Mn1A N2C 75.19(9) 5_656 5_656 ?
O1A Mn1A N3A 88.75(10) . . ?
O3A Mn1A N3A 93.22(10) . . ?
N1A Mn1A N3A 92.72(10) . . ?
O2C Mn1A N3A 86.78(9) 5_656 . ?
N2C Mn1A N3A 161.89(9) 5_656 . ?
C1A O1A Mn1A 129.61(19) . . ?
C7A O2A Mn2B 120.40(18) . . ?
C8A O3A Mn1A 112.61(18) . . ?
C7A N1A N2A 114.1(2) . . ?
C7A N1A Mn1A 131.2(2) . . ?
N2A N1A Mn1A 114.46(17) . . ?
C8A N2A N1A 109.7(2) . . ?
C8A N2A Mn2B 139.6(2) . . ?
N1A N2A Mn2B 109.09(16) . . ?
C11A N3A C15A 116.9(3) . . ?
C11A N3A Mn1A 117.9(2) . . ?
C15A N3A Mn1A 125.1(2) . . ?
C20A N4A C21A 116.4(3) . . ?
C20A N4A Mn3C 118.5(2) . 4_546 ?
C21A N4A Mn3C 120.9(2) . 4_546 ?
O1A C1A C6A 117.1(3) . . ?
O1A C1A C2A 124.7(3) . . ?
C6A C1A C2A 118.2(3) . . ?
C3A C2A C1A 118.8(3) . . ?
C3A C2A C7A 117.7(3) . . ?
C1A C2A C7A 123.5(2) . . ?
C4A C3A C2A 121.6(3) . . ?
C3A C4A C5A 119.8(3) . . ?
C6A C5A C4A 120.0(3) . . ?
C5A C6A C1A 121.7(3) . . ?
O2A C7A N1A 121.3(3) . . ?
O2A C7A C2A 119.5(2) . . ?
N1A C7A C2A 119.2(2) . . ?
O3A C8A N2A 122.7(3) . . ?
O3A C8A C9A 118.1(3) . . ?
N2A C8A C9A 119.2(3) . . ?
C8A C9A C10A 110.4(4) . . ?
N3A C11A C12A 124.6(3) . . ?
C11A C12A C13A 119.0(3) . . ?
C14A C13A C12A 117.2(3) . . ?
C14A C13A C16A 122.1(3) . . ?
C12A C13A C16A 120.5(3) . . ?
C15A C14A C13A 119.2(3) . . ?
N3A C15A C14A 123.1(3) . . ?
C13A C16A C17A 108.0(3) . . ?
C18A C17A C16A 114.0(3) . . ?
C19A C18A C22A 117.0(3) . . ?
C19A C18A C17A 121.0(4) . . ?
C22A C18A C17A 121.9(3) . . ?
C18A C19A C20A 120.1(4) . . ?
N4A C20A C19A 122.9(4) . . ?
N4A C21A C22A 124.2(3) . . ?
C21A C22A C18A 119.2(3) . . ?
O1B Mn2B N1B 90.43(10) . . ?
O1B Mn2B O3B 169.76(10) . . ?
N1B Mn2B O3B 79.54(9) . . ?
O1B Mn2B O2A 95.98(10) . . ?
N1B Mn2B O2A 173.44(10) . . ?
O3B Mn2B O2A 94.01(9) . . ?
O1B Mn2B O41B 90.23(10) . . ?
N1B Mn2B O41B 93.86(10) . . ?
O3B Mn2B O41B 92.48(9) . . ?
O2A Mn2B O41B 87.53(9) . . ?
O1B Mn2B N2A 90.92(10) . . ?
N1B Mn2B N2A 103.75(10) . . ?
O3B Mn2B N2A 89.49(9) . . ?
O2A Mn2B N2A 74.83(9) . . ?
O41B Mn2B N2A 162.34(9) . . ?
C1B O1B Mn2B 128.4(2) . . ?
C7B O2B Mn3C 119.09(18) . . ?
C8B O3B Mn2B 113.24(18) . . ?
C7B N1B N2B 113.9(2) . . ?
C7B N1B Mn2B 130.3(2) . . ?
N2B N1B Mn2B 115.21(18) . . ?
C8B N2B N1B 108.9(2) . . ?
C8B N2B Mn3C 143.3(2) . . ?
N1B N2B Mn3C 107.67(16) . . ?
O1B C1B C2B 124.8(3) . . ?
O1B C1B C6B 117.3(3) . . ?
C2B C1B C6B 118.0(3) . . ?
C3B C2B C1B 119.8(3) . . ?
C3B C2B C7B 117.1(3) . . ?
C1B C2B C7B 123.0(3) . . ?
C4B C3B C2B 121.1(3) . . ?
C5B C4B C3B 118.8(3) . . ?
C6B C5B C4B 121.6(3) . . ?
C5B C6B C1B 120.8(3) . . ?
O2B C7B N1B 121.4(3) . . ?
O2B C7B C2B 118.9(3) . . ?
N1B C7B C2B 119.7(3) . . ?
O3B C8B N2B 122.5(3) . . ?
O3B C8B C9B 117.1(3) . . ?
N2B C8B C9B 120.3(3) . . ?
C8B C9B C10B 111.5(3) . . ?
C11B O41B Mn2B 130.9(2) . . ?
C11B N31B C13B 125.0(3) . . ?
C11B N31B C14B 117.6(3) . . ?
C13B N31B C14B 117.2(3) . . ?
O41B C11B N31B 121.2(4) . . ?
O41B C11B C12B 121.9(3) . . ?
N31B C11B C12B 116.9(3) . . ?
O1C Mn3C O3C 169.24(9) . . ?
O1C Mn3C N1C 90.72(10) . . ?
O3C Mn3C N1C 79.76(10) . . ?
O1C Mn3C O2B 99.36(9) . . ?
O3C Mn3C O2B 90.43(9) . . ?
N1C Mn3C O2B 169.53(9) . . ?
O1C Mn3C N2B 94.55(9) . . ?
O3C Mn3C N2B 92.37(9) . . ?
N1C Mn3C N2B 102.14(9) . . ?
O2B Mn3C N2B 74.41(9) . . ?
O1C Mn3C N4A 88.66(10) . 4_556 ?
O3C Mn3C N4A 88.50(10) . 4_556 ?
N1C Mn3C N4A 102.40(10) . 4_556 ?
O2B Mn3C N4A 80.80(9) . 4_556 ?
N2B Mn3C N4A 155.20(9) . 4_556 ?
C1C O1C Mn3C 129.39(17) . . ?
C7C O2C Mn1A 117.87(19) . 5_656 ?
C8C O3C Mn3C 112.89(19) . . ?
C7C N1C N2C 115.2(2) . . ?
C7C N1C Mn3C 129.9(2) . . ?
N2C N1C Mn3C 114.60(18) . . ?
C8C N2C N1C 110.1(2) . . ?
C8C N2C Mn1A 139.3(2) . 5_656 ?
N1C N2C Mn1A 107.83(17) . 5_656 ?
O1C C1C C6C 117.3(3) . . ?
O1C C1C C2C 123.8(3) . . ?
C6C C1C C2C 118.9(3) . . ?
C3C C2C C1C 118.8(3) . . ?
C3C C2C C7C 118.3(3) . . ?
C1C C2C C7C 122.8(3) . . ?
C4C C3C C2C 121.5(3) . . ?
C3C C4C C5C 119.2(3) . . ?
C4C C5C C6C 120.4(3) . . ?
C5C C6C C1C 121.0(3) . . ?
O2C C7C N1C 120.3(3) . . ?
O2C C7C C2C 119.3(3) . . ?
N1C C7C C2C 120.5(2) . . ?
N2C C8C O3C 122.6(3) . . ?
N2C C8C C9C 119.3(3) . . ?
O3C C8C C9C 118.1(3) . . ?
C8C C9C C10C 111.4(3) . . ?
C1S N1S C3S 119.8(4) . . ?
C1S N1S C4S 125.0(4) . . ?
C3S N1S C4S 115.1(4) . . ?
O1S C1S N1S 120.5(4) . . ?
O1S C1S C2S 122.4(5) . . ?
N1S C1S C2S 117.0(5) . . ?
C5S O2S C5S 42.7(8) . 2_755 ?
C5S N2S N2S 84.2(8) 2_755 2_755 ?
C5S N2S C5S 42.0(8) 2_755 . ?
N2S N2S C5S 45.9(5) 2_755 . ?
C5S N2S C6S 75.0(7) 2_755 . ?
N2S N2S C6S 154.4(11) 2_755 . ?
C5S N2S C6S 116.7(7) . . ?
C5S N2S C7S 152.4(10) 2_755 . ?
N2S N2S C7S 70.0(3) 2_755 . ?
C5S N2S C7S 115.2(6) . . ?
C6S N2S C7S 126.5(6) . . ?
C5S C5S N2S 91.9(7) 2_755 2_755 ?
C5S C5S O2S 68.7(4) 2_755 . ?
N2S C5S O2S 157.6(10) 2_755 . ?
C5S C5S N2S 46.2(5) 2_755 . ?
N2S C5S N2S 49.9(8) 2_755 . ?
O2S C5S N2S 114.0(7) . . ?
C5S C5S C6S 158.0(8) 2_755 2_755 ?
N2S C5S C6S 66.9(7) 2_755 2_755 ?
O2S C5S C6S 130.5(7) . 2_755 ?
N2S C5S C6S 115.3(7) . 2_755 ?
N2S C6S C5S 38.1(4) . 2_755 ?
N2S C7S N2S 40.0(6) 2_755 . ?
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 1.861(2) . ?
Mn1A O3A 1.930(2) . ?
Mn1A N1A 1.942(2) . ?
Mn1A O2C 1.992(2) 5_656 ?
Mn1A N2C 2.248(3) 5_656 ?
Mn1A N3A 2.287(3) . ?
O1A C1A 1.326(4) . ?
O2A C7A 1.282(3) . ?
O2A Mn2B 1.975(2) . ?
O3A C8A 1.304(4) . ?
N1A C7A 1.324(4) . ?
N1A N2A 1.415(3) . ?
N2A C8A 1.308(4) . ?
N2A Mn2B 2.250(2) . ?
N3A C11A 1.328(4) . ?
N3A C15A 1.345(4) . ?
N4A C20A 1.333(5) . ?
N4A C21A 1.335(4) . ?
N4A Mn3C 2.316(3) 4_546 ?
C1A C6A 1.404(4) . ?
C1A C2A 1.417(4) . ?
C2A C3A 1.409(4) . ?
C2A C7A 1.467(4) . ?
C3A C4A 1.375(4) . ?
C4A C5A 1.386(5) . ?
C5A C6A 1.382(5) . ?
C8A C9A 1.499(4) . ?
C9A C10A 1.537(7) . ?
C11A C12A 1.360(5) . ?
C12A C13A 1.404(5) . ?
C13A C14A 1.393(5) . ?
C13A C16A 1.505(5) . ?
C14A C15A 1.385(5) . ?
C16A C17A 1.535(5) . ?
C17A C18A 1.510(5) . ?
C18A C19A 1.379(6) . ?
C18A C22A 1.382(5) . ?
C19A C20A 1.388(5) . ?
C21A C22A 1.379(5) . ?
Mn2B O1B 1.871(2) . ?
Mn2B N1B 1.938(3) . ?
Mn2B O3B 1.940(2) . ?
Mn2B O41B 2.201(2) . ?
O1B C1B 1.331(4) . ?
O2B C7B 1.284(4) . ?
O2B Mn3C 1.975(2) . ?
O3B C8B 1.296(4) . ?
N1B C7B 1.328(4) . ?
N1B N2B 1.420(3) . ?
N2B C8B 1.310(4) . ?
N2B Mn3C 2.274(2) . ?
C1B C2B 1.409(4) . ?
C1B C6B 1.410(4) . ?
C2B C3B 1.404(4) . ?
C2B C7B 1.470(4) . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.378(6) . ?
C5B C6B 1.378(5) . ?
C8B C9B 1.503(4) . ?
C9B C10B 1.534(5) . ?
O41B C11B 1.238(4) . ?
N31B C11B 1.328(5) . ?
N31B C13B 1.457(5) . ?
N31B C14B 1.466(5) . ?
C11B C12B 1.521(5) . ?
Mn3C O1C 1.862(2) . ?
Mn3C O3C 1.932(2) . ?
Mn3C N1C 1.943(2) . ?
Mn3C N4A 2.316(3) 4_556 ?
O1C C1C 1.341(4) . ?
O2C C7C 1.288(3) . ?
O2C Mn1A 1.992(2) 5_656 ?
O3C C8C 1.295(4) . ?
N1C C7C 1.343(4) . ?
N1C N2C 1.402(3) . ?
N2C C8C 1.293(4) . ?
N2C Mn1A 2.248(3) 5_656 ?
C1C C6C 1.402(4) . ?
C1C C2C 1.413(4) . ?
C2C C3C 1.413(5) . ?
C2C C7C 1.475(4) . ?
C3C C4C 1.385(5) . ?
C4C C5C 1.392(5) . ?
C5C C6C 1.392(5) . ?
C8C C9C 1.504(4) . ?
C9C C10C 1.524(5) . ?
O1S C1S 1.252(6) . ?
N1S C1S 1.320(7) . ?
N1S C3S 1.452(6) . ?
N1S C4S 1.462(6) . ?
C1S C2S 1.504(6) . ?
O2S C5S 1.259(9) . ?
O2S C5S 1.259(9) 2_755 ?
N2S C5S 0.988(10) 2_755 ?
N2S N2S 1.054(15) 2_755 ?
N2S C5S 1.370(10) . ?
N2S C6S 1.475(9) . ?
N2S C7S 1.539(11) . ?
C5S C5S 0.916(17) 2_755 ?
C5S N2S 0.989(10) 2_755 ?
C5S C6S 1.549(10) 2_755 ?
C6S C5S 1.549(10) 2_755 ?
C7S N2S 1.539(11) 2_755 ?
