#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:34:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180227 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111378.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_7111378
loop_
_publ_author_name
'John, Rohith P.'
'Lee, Kyungjae'
'Lah, Myoung Soo'
_publ_section_title
;
 Novel 36-membered dodecanuclear manganese metalladiazamacrocycle
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2660
_journal_page_last               2661
_journal_paper_doi               10.1039/b407668k
_journal_year                    2004
_chemical_formula_sum            'C216 H348 Mn12 N48 O60'
_chemical_formula_weight         5236.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.7142(16)
_cell_length_b                   23.7142(16)
_cell_length_c                   38.246(5)
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.25
_cell_volume                     18627(3)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            32464
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8604
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0591
_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)+(0.0854P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                5263
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407668ksup1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        18626(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.74122(3) 0.68954(3) 0.057601(13) 0.02446(15) Uani 1 1 d . . .
O1A O 0.68080(13) 0.61716(14) 0.08247(6) 0.0319(6) Uani 1 1 d . . .
O2A O 0.57535(13) 0.63874(12) -0.00136(7) 0.0284(6) Uani 1 1 d . B .
O3A O 0.79184(12) 0.76316(13) 0.02768(6) 0.0277(6) Uani 1 1 d . . .
N1A N 0.67456(14) 0.68080(15) 0.02494(8) 0.0236(7) Uani 1 1 d . . .
N2A N 0.69559(14) 0.72957(15) -0.00094(7) 0.0243(7) Uani 1 1 d . B .
C1A C 0.61907(19) 0.57509(19) 0.07534(9) 0.0288(8) Uani 1 1 d . . .
C2A C 0.58366(19) 0.58115(18) 0.04732(9) 0.0267(8) Uani 1 1 d . . .
C3A C 0.5184(2) 0.53245(19) 0.04226(10) 0.0316(9) Uani 1 1 d . . .
H3A H 0.4948 0.5365 0.0233 0.021(10) Uiso 1 1 calc R . .
C4A C 0.4878(2) 0.4792(2) 0.06383(11) 0.0393(10) Uani 1 1 d . . .
H4A H 0.4438 0.4467 0.0598 0.066(16) Uiso 1 1 calc R . .
C5A C 0.5227(2) 0.4737(2) 0.09173(11) 0.0400(10) Uani 1 1 d . . .
H5A H 0.5021 0.4372 0.1069 0.052(14) Uiso 1 1 calc R . .
C6A C 0.5865(2) 0.5204(2) 0.09759(10) 0.0368(10) Uani 1 1 d . . .
H6A H 0.6090 0.5159 0.1169 0.10(2) Uiso 1 1 calc R . .
C7A C 0.61195(18) 0.63613(18) 0.02239(9) 0.0241(8) Uani 1 1 d . . .
C8A C 0.75866(19) 0.76977(18) 0.00248(9) 0.0254(8) Uani 1 1 d . . .
C9A C 0.79283(18) 0.82301(18) -0.02260(9) 0.0264(8) Uani 1 1 d . . .
H9A H 0.7684 0.8328 -0.0387 0.036(12) Uiso 1 1 calc R . .
C10A C 0.85695(19) 0.85754(19) -0.02323(10) 0.0311(9) Uani 1 1 d . . .
H10A H 0.8792 0.8472 -0.0060 0.035(11) Uiso 1 1 calc R . .
C11A C 0.8984(2) 0.9110(2) -0.04794(11) 0.0370(10) Uani 1 1 d . . .
H11A H 0.9268 0.8985 -0.0607 0.059(15) Uiso 1 1 calc R . .
H11B H 0.9270 0.9505 -0.0341 0.060(15) Uiso 1 1 calc R . .
C12A C 0.8620(2) 0.9285(2) -0.07465(11) 0.0434(11) Uani 1 1 d . . .
H12A H 0.8335 0.8900 -0.0886 0.049(14) Uiso 1 1 calc R . .
H12B H 0.8934 0.9630 -0.0900 0.09(2) Uiso 1 1 calc R . .
H12C H 0.8358 0.9438 -0.0625 0.09(2) Uiso 1 1 calc R . .
O4A O 0.72962(15) 0.75746(14) 0.09410(7) 0.0373(7) Uani 1 1 d . . .
N3A N 0.73855(18) 0.85378(17) 0.11033(9) 0.0373(8) Uani 1 1 d . . .
C13A C 0.7404(2) 0.8127(2) 0.08760(11) 0.0372(10) Uani 1 1 d . . .
H13A H 0.7511 0.8273 0.0641 0.12(2) Uiso 1 1 calc R . .
C14A C 0.7244(4) 0.8363(3) 0.14678(12) 0.0686(18) Uani 1 1 d . . .
H14A H 0.7257 0.7963 0.1513 0.08(2) Uiso 1 1 calc R . .
H14B H 0.6810 0.8293 0.1524 0.08(2) Uiso 1 1 calc R . .
H14C H 0.7570 0.8716 0.1614 0.10(2) Uiso 1 1 calc R . .
C15A C 0.7535(3) 0.9189(2) 0.10082(15) 0.0604(15) Uani 1 1 d . . .
H15A H 0.7610 0.9249 0.0755 0.085(19) Uiso 1 1 calc R . .
H15B H 0.7928 0.9508 0.1133 0.11(3) Uiso 1 1 calc R . .
H15C H 0.7170 0.9251 0.1072 0.09(2) Uiso 1 1 calc R . .
Mn1B Mn 0.60557(3) 0.71796(3) -0.029426(14) 0.02540(16) Uani 1 1 d . . .
O1B O 0.61791(15) 0.68437(13) -0.07075(7) 0.0355(7) Uani 1 1 d . B .
O2B O 0.70067(13) 0.88759(12) -0.08749(6) 0.0278(6) Uani 1 1 d . B .
O3B O 0.59562(13) 0.76437(13) 0.00887(6) 0.0288(6) Uani 1 1 d . B .
N1B N 0.63992(15) 0.80311(14) -0.05058(7) 0.0234(6) Uani 1 1 d . B .
N2B N 0.63923(16) 0.85060(15) -0.02882(8) 0.0270(7) Uani 1 1 d . . .
C1B C 0.64577(19) 0.71404(18) -0.10053(9) 0.0277(8) Uani 1 1 d . . .
C2B C 0.67555(18) 0.78211(18) -0.10586(9) 0.0264(8) Uani 1 1 d . B .
C3B C 0.7054(2) 0.8087(2) -0.13818(9) 0.0316(9) Uani 1 1 d . . .
H3B H 0.7263 0.8544 -0.1416 0.046(13) Uiso 1 1 calc R B .
C4B C 0.7049(2) 0.7695(2) -0.16503(10) 0.0408(11) Uani 1 1 d . B .
H4B H 0.7259 0.7881 -0.1866 0.057(15) Uiso 1 1 calc R . .
C5B C 0.6731(2) 0.7021(2) -0.16007(10) 0.0383(10) Uani 1 1 d . . .
H5B H 0.6712 0.6746 -0.1786 0.049(15) Uiso 1 1 calc R B .
C6B C 0.6450(2) 0.6757(2) -0.12888(10) 0.0353(10) Uani 1 1 d . B .
H6B H 0.6240 0.6298 -0.1261 0.026(10) Uiso 1 1 calc R . .
C7B C 0.67235(18) 0.82651(18) -0.08026(9) 0.0243(8) Uani 1 1 d . . .
C8B C 0.61539(18) 0.82551(19) 0.00168(9) 0.0263(8) Uani 1 1 d . B .
C9B C 0.6100(2) 0.8656(2) 0.02875(10) 0.0327(9) Uani 1 1 d . . .
H9B H 0.6274 0.9107 0.0242 0.070(17) Uiso 1 1 calc R B .
C10B C 0.5822(3) 0.8426(2) 0.05900(11) 0.0489(13) Uani 1 1 d . A .
H10B H 0.5649 0.7974 0.0632 0.061(15) Uiso 1 1 calc R . .
C11B C 0.5757(3) 0.8826(3) 0.08787(14) 0.076(2) Uani 1 1 d D . .
C12B C 0.5085(4) 0.8557(4) 0.0996(2) 0.070(4) Uani 0.693(16) 1 d PD A 1
C122 C 0.5579(15) 0.8520(11) 0.1221(4) 0.097(11) Uani 0.307(16) 1 d PD A 2
O4B O 0.49950(15) 0.67926(16) -0.04049(9) 0.0496(9) Uani 0.672(5) 1 d PD B 1
N3B N 0.4145(4) 0.6014(3) -0.0097(2) 0.072(2) Uani 0.672(5) 1 d PD B 1
C13B C 0.4531(2) 0.6253(2) -0.03459(13) 0.0485(12) Uani 0.672(5) 1 d PD B 1
C14B C 0.4346(6) 0.6368(5) 0.0237(2) 0.085(3) Uani 0.672(5) 1 d PD B 1
C15B C 0.3543(3) 0.5356(3) -0.0127(2) 0.098(3) Uani 0.672(5) 1 d PD B 1
O42B O 0.49950(15) 0.67926(16) -0.04049(9) 0.0496(9) Uani 0.33 1 d PD B 2
N32B N 0.3907(6) 0.5979(6) -0.0328(4) 0.058(4) Uiso 0.328(5) 1 d PD B 2
C132 C 0.4531(2) 0.6253(2) -0.03459(13) 0.0485(12) Uani 0.33 1 d PD B 2
C142 C 0.3695(11) 0.6476(10) -0.0251(6) 0.097(7) Uiso 0.328(5) 1 d PD . 2
C152 C 0.3543(3) 0.5356(3) -0.0127(2) 0.098(3) Uani 0.33 1 d PD B 2
O1S O 0.9037(5) 0.8740(5) 0.8286(3) 0.240(5) Uani 1 1 d D . .
N1S N 0.8589(3) 0.9269(3) 0.80551(17) 0.102(2) Uani 1 1 d D . .
C1S C 0.8852(5) 0.9116(5) 0.83029(19) 0.113(3) Uani 1 1 d D . .
H1S H 0.8903 0.9328 0.8521 0.136 Uiso 1 1 calc R . .
C2S C 0.8286(4) 0.9641(4) 0.8097(3) 0.172(6) Uani 1 1 d D . .
H2S1 H 0.7825 0.9354 0.8154 0.259 Uiso 1 1 calc R . .
H2S2 H 0.8323 0.9876 0.7880 0.259 Uiso 1 1 calc R . .
H2S3 H 0.8498 0.9954 0.8287 0.259 Uiso 1 1 calc R . .
C3S C 0.8664(13) 0.9036(7) 0.7709(3) 0.62(3) Uani 1 1 d D . .
H3S1 H 0.8733 0.8665 0.7740 0.927 Uiso 1 1 calc R . .
H3S2 H 0.9038 0.9388 0.7588 0.927 Uiso 1 1 calc R . .
H3S3 H 0.8269 0.8901 0.7571 0.927 Uiso 1 1 calc R . .
O2S O 0.4639(5) 0.5625(4) 0.1633(2) 0.124(3) Uani 0.672(5) 1 d PD B 1
N2S N 0.5081(4) 0.6462(4) 0.1246(2) 0.076(2) Uani 0.672(5) 1 d PD B 1
C4S C 0.5071(6) 0.5985(5) 0.1440(3) 0.089(3) Uani 0.672(5) 1 d PD B 1
C5S C 0.4533(4) 0.6614(4) 0.1272(2) 0.129(3) Uani 0.672(5) 1 d PD B 1
C6S C 0.5663(5) 0.6919(5) 0.1054(3) 0.061(3) Uani 0.672(5) 1 d PD B 1
O22S O 0.4036(15) 0.6502(16) 0.0570(8) 0.71(9) Uani 0.328(5) 1 d PD B 2
N22S N 0.4848(11) 0.6650(7) 0.0952(3) 0.182(17) Uani 0.328(5) 1 d PD B 2
C42S C 0.4574(14) 0.6624(10) 0.0622(4) 0.25(3) Uani 0.328(5) 1 d PD B 2
C52S C 0.4533(4) 0.6614(4) 0.1272(2) 0.129(3) Uani 0.33 1 d PD B 2
C62S C 0.5497(16) 0.674(2) 0.0961(12) 0.28(4) Uani 0.328(5) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 170.67(11) . .
O1A Mn1A N1A 91.14(12) . .
O3A Mn1A N1A 79.61(12) . .
O1A Mn1A O2B 92.46(11) . 12_655
O3A Mn1A O2B 96.83(11) . 12_655
N1A Mn1A O2B 175.60(12) . 12_655
O1A Mn1A O4A 91.72(12) . .
O3A Mn1A O4A 87.91(11) . .
N1A Mn1A O4A 95.22(12) . .
O2B Mn1A O4A 87.19(11) 12_655 .
O1A Mn1A N2B 96.75(12) . 12_655
O3A Mn1A N2B 86.60(11) . 12_655
N1A Mn1A N2B 102.75(12) . 12_655
O2B Mn1A N2B 74.32(10) 12_655 12_655
O4A Mn1A N2B 159.92(11) . 12_655
C1A O1A Mn1A 130.0(2) . .
C7A O2A Mn1B 120.2(2) . .
C8A O3A Mn1A 114.1(2) . .
C7A N1A N2A 113.5(3) . .
C7A N1A Mn1A 131.2(2) . .
N2A N1A Mn1A 115.4(2) . .
C8A N2A N1A 109.4(3) . .
C8A N2A Mn1B 142.0(3) . .
N1A N2A Mn1B 108.0(2) . .
O1A C1A C2A 124.7(3) . .
O1A C1A C6A 117.3(3) . .
C2A C1A C6A 118.0(4) . .
C3A C2A C1A 119.1(3) . .
C3A C2A C7A 117.6(3) . .
C1A C2A C7A 123.3(3) . .
C4A C3A C2A 122.1(4) . .
C3A C4A C5A 118.7(4) . .
C6A C5A C4A 120.9(4) . .
C5A C6A C1A 121.2(4) . .
O2A C7A N1A 121.9(3) . .
O2A C7A C2A 118.8(3) . .
N1A C7A C2A 119.3(3) . .
O3A C8A N2A 121.5(3) . .
O3A C8A C9A 118.8(3) . .
N2A C8A C9A 119.8(3) . .
C10A C9A C8A 121.1(4) . .
C9A C10A C11A 127.2(4) . .
C10A C11A C12A 115.8(4) . .
C13A O4A Mn1A 127.1(3) . .
C13A N3A C14A 120.8(4) . .
C13A N3A C15A 122.7(4) . .
C14A N3A C15A 116.5(4) . .
O4A C13A N3A 125.9(4) . .
O1B Mn1B O3B 170.96(11) . .
O1B Mn1B N1B 90.99(12) . .
O3B Mn1B N1B 80.15(11) . .
O1B Mn1B O2A 96.62(12) . .
O3B Mn1B O2A 92.34(11) . .
N1B Mn1B O2A 171.43(12) . .
O1B Mn1B O4B 92.80(13) . .
O3B Mn1B O4B 86.82(12) . .
N1B Mn1B O4B 98.55(12) . .
O2A Mn1B O4B 85.04(11) . .
O1B Mn1B N2A 96.84(12) . .
O3B Mn1B N2A 86.70(11) . .
N1B Mn1B N2A 101.12(12) . .
O2A Mn1B N2A 74.14(11) . .
O4B Mn1B N2A 157.89(11) . .
C1B O1B Mn1B 130.2(2) . .
C7B O2B Mn1A 121.1(2) . 11_565
C8B O3B Mn1B 113.3(2) . .
C7B N1B N2B 114.0(3) . .
C7B N1B Mn1B 130.3(3) . .
N2B N1B Mn1B 114.9(2) . .
C8B N2B N1B 109.9(3) . .
C8B N2B Mn1A 141.3(3) . 11_565
N1B N2B Mn1A 108.5(2) . 11_565
O1B C1B C6B 118.4(3) . .
O1B C1B C2B 124.0(3) . .
C6B C1B C2B 117.6(3) . .
C3B C2B C1B 119.3(3) . .
C3B C2B C7B 117.4(3) . .
C1B C2B C7B 123.1(3) . .
C4B C3B C2B 121.2(4) . .
C3B C4B C5B 119.1(4) . .
C6B C5B C4B 120.4(4) . .
C5B C6B C1B 122.2(4) . .
O2B C7B N1B 121.5(3) . .
O2B C7B C2B 118.7(3) . .
N1B C7B C2B 119.9(3) . .
N2B C8B O3B 121.8(3) . .
N2B C8B C9B 119.9(3) . .
O3B C8B C9B 118.3(3) . .
C10B C9B C8B 123.2(4) . .
C9B C10B C11B 124.8(4) . .
C122 C11B C12B 61.6(12) . .
C122 C11B C10B 116.0(9) . .
C12B C11B C10B 112.5(6) . .
C13B O4B Mn1B 129.2(3) . .
C13B N3B C14B 116.7(7) . .
C13B N3B C15B 120.9(6) . .
C14B N3B C15B 122.0(7) . .
O4B C13B N3B 133.7(6) . .
N32B C142 C142 126.1(19) . 3_565
N32B C142 C142 166.9(13) . 2_665
C142 C142 C142 60.000(3) 3_565 2_665
C1S N1S C2S 124.7(9) . .
C1S N1S C3S 112.9(10) . .
C2S N1S C3S 122.3(10) . .
O1S C1S N1S 126.4(10) . .
C4S N2S C6S 121.0(8) . .
C4S N2S C5S 120.7(8) . .
C6S N2S C5S 117.4(7) . .
O2S C4S N2S 125.7(11) . .
C42S N22S C62S 118(2) . .
O22S C42S N22S 126(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1A 1.856(3) .
Mn1A O3A 1.924(3) .
Mn1A N1A 1.943(3) .
Mn1A O2B 1.957(3) 12_655
Mn1A O4A 2.250(3) .
Mn1A N2B 2.289(3) 12_655
O1A C1A 1.324(5) .
O2A C7A 1.279(4) .
O2A Mn1B 1.962(3) .
O3A C8A 1.302(4) .
N1A C7A 1.328(5) .
N1A N2A 1.411(4) .
N2A C8A 1.318(5) .
N2A Mn1B 2.287(3) .
C1A C2A 1.412(5) .
C1A C6A 1.414(5) .
C2A C3A 1.406(5) .
C2A C7A 1.478(5) .
C3A C4A 1.373(5) .
C4A C5A 1.396(6) .
C5A C6A 1.374(6) .
C8A C9A 1.466(5) .
C9A C10A 1.318(5) .
C10A C11A 1.491(5) .
C11A C12A 1.522(6) .
O4A C13A 1.229(5) .
N3A C13A 1.322(5) .
N3A C14A 1.445(5) .
N3A C15A 1.447(6) .
Mn1B O1B 1.858(3) .
Mn1B O3B 1.916(3) .
Mn1B N1B 1.936(3) .
Mn1B O4B 2.245(3) .
O1B C1B 1.328(4) .
O2B C7B 1.286(4) .
O2B Mn1A 1.957(3) 11_565
O3B C8B 1.311(4) .
N1B C7B 1.327(4) .
N1B N2B 1.407(4) .
N2B C8B 1.303(5) .
N2B Mn1A 2.289(3) 11_565
C1B C6B 1.410(5) .
C1B C2B 1.416(5) .
C2B C3B 1.407(5) .
C2B C7B 1.467(5) .
C3B C4B 1.381(5) .
C4B C5B 1.398(6) .
C5B C6B 1.358(6) .
C8B C9B 1.454(5) .
C9B C10B 1.308(5) .
C10B C11B 1.514(6) .
C11B C122 1.454(14) .
C11B C12B 1.460(9) .
O4B C13B 1.220(5) .
N3B C13B 1.245(7) .
N3B C14B 1.470(10) .
N3B C15B 1.502(8) .
N32B C142 1.524(15) .
C142 C142 1.99(3) 3_565
C142 C142 1.99(3) 2_665
O1S C1S 1.175(9) .
N1S C1S 1.283(8) .
N1S C2S 1.398(9) .
N1S C3S 1.478(14) .
O2S C4S 1.204(10) .
N2S C4S 1.342(10) .
N2S C6S 1.457(12) .
N2S C5S 1.515(10) .
O22S C42S 1.18(2) .
N22S C42S 1.407(16) .
N22S C62S 1.448(18) .
