#------------------------------------------------------------------------------
#$Date: 2017-04-04 15:55:43 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345217.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_4345217
loop_
_publ_author_name
'Chattopadhyay, Krishna'
'Craig, Gavin A.'
'Heras Ojea, María José'
'Pait, Moumita'
'Kundu, Animesh'
'Lee, Junseong'
'Murrie, Mark'
'Frontera, Antonio'
'Ray, Debashis'
_publ_section_title
;
 Dangling and Hydrolyzed Ligand Arms in [Mn3] and [Mn6] Coordination
 Assemblies: Synthesis, Characterization, and Functional Activity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2639
_journal_page_last               2652
_journal_paper_doi               10.1021/acs.inorgchem.6b02813
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C78 H110 Mn6 N6 O28, 2(Cl O4), O2'
_chemical_formula_sum            'C78 H110 Cl2 Mn6 N6 O38'
_chemical_formula_weight         2140.26
_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                 116.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7302(19)
_cell_length_b                   12.9564(8)
_cell_length_c                   27.502(3)
_cell_measurement_reflns_used    52722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.66
_cell_volume                     9138.8(13)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SMART'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52722
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4431
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.042
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.169
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1616P)²+145.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2903
_reflns_number_gt                6142
_reflns_number_total             8031
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            complex-2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345217--4345218.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4345217
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
Mn1 Mn 0.09076(4) 0.75170(8) 0.20504(4) 0.0272(3) Uani 1 1 d .
Mn2 Mn -0.04470(4) 0.74888(8) 0.12372(4) 0.0274(3) Uani 1 1 d .
Mn3 Mn 0.0000 0.64069(11) 0.2500 0.0242(3) Uani 1 2 d S
Mn4 Mn 0.0000 0.85836(11) 0.2500 0.0260(3) Uani 1 2 d S
O1 O 0.10792(17) 0.6622(4) 0.16117(18) 0.0354(11) Uani 1 1 d .
O2 O 0.07567(16) 0.8531(4) 0.24487(18) 0.0308(10) Uani 1 1 d .
O4 O 0.1000(3) 0.4462(7) 0.0532(3) 0.086(2) Uani 1 1 d .
O5 O -0.11153(16) 0.6908(4) 0.10947(16) 0.0311(10) Uani 1 1 d .
O6 O 0.01967(16) 0.7957(4) 0.13034(16) 0.0315(10) Uani 1 1 d .
O7 O -0.0772(3) 0.9550(7) -0.0220(3) 0.091(2) Uani 1 1 d .
H7 H -0.0745 0.9374 -0.0492 0.137 Uiso 1 1 d R
O9 O 0.07340(16) 0.6392(4) 0.23976(17) 0.0281(10) Uani 1 1 d .
O10 O -0.02826(17) 0.5291(4) 0.19658(17) 0.0327(10) Uani 1 1 d .
O11 O -0.01972(18) 0.5888(4) 0.12406(18) 0.0360(11) Uani 1 1 d .
O12 O -0.02222(16) 0.7494(3) 0.19955(17) 0.0252(9) Uani 1 1 d .
H12 H -0.0577 0.7494 0.1960 0.038 Uiso 1 1 d R
O13 O -0.02587(18) 0.9718(4) 0.19732(18) 0.0361(11) Uani 1 1 d .
O14 O -0.07753(17) 0.9061(4) 0.11570(18) 0.0376(11) Uani 1 1 d .
O20 O 0.0932(3) 1.0681(5) 0.1348(2) 0.0654(17) Uani 1 1 d .
H20 H 0.1197 1.1034 0.1470 0.098 Uiso 1 1 d R
O23 O 0.17809(18) 0.7062(4) 0.2717(2) 0.0396(11) Uani 1 1 d .
H23 H 0.2018 0.7558 0.2932 0.059 Uiso 1 1 d R
N1 N 0.1308(2) 0.8682(5) 0.1928(2) 0.0324(13) Uani 1 1 d .
N2 N -0.0657(2) 0.7564(5) 0.0436(2) 0.0364(14) Uani 1 1 d .
N3 N -0.1540(2) 0.5843(5) 0.1610(2) 0.0322(12) Uani 1 1 d .
C1 C 0.1363(2) 0.6782(7) 0.1351(3) 0.0385(17) Uani 1 1 d .
C2 C 0.1399(3) 0.5997(7) 0.1019(3) 0.050(2) Uani 1 1 d .
C3 C 0.1714(3) 0.6119(8) 0.0758(3) 0.056(2) Uani 1 1 d .
H3 H 0.1744 0.5570 0.0555 0.067 Uiso 1 1 calc R
C4 C 0.1978(3) 0.6998(8) 0.0787(3) 0.052(2) Uani 1 1 d .
C5 C 0.1927(3) 0.7800(8) 0.1090(3) 0.049(2) Uani 1 1 d .
H5 H 0.2098 0.8419 0.1108 0.058 Uiso 1 1 calc R
C6 C 0.1622(3) 0.7710(7) 0.1377(3) 0.0409(18) Uani 1 1 d .
C7 C 0.2307(4) 0.7125(10) 0.0492(4) 0.068(3) Uani 1 1 d .
H7A H 0.2105 0.6952 0.0115 0.102 Uiso 1 1 calc R
H7B H 0.2605 0.6677 0.0651 0.102 Uiso 1 1 calc R
H7C H 0.2423 0.7828 0.0522 0.102 Uiso 1 1 calc R
C8 C 0.1070(4) 0.5081(9) 0.0915(5) 0.078(3) Uani 1 1 d .
H8 H 0.0909 0.4950 0.1136 0.094 Uiso 1 1 calc R
C9 C 0.1583(3) 0.8625(7) 0.1666(3) 0.0418(18) Uani 1 1 d .
H9 H 0.1770 0.9208 0.1660 0.050 Uiso 1 1 calc R
C10 C 0.1290(3) 0.9652(6) 0.2203(3) 0.0375(16) Uani 1 1 d .
C11 C 0.1148(3) 0.9295(6) 0.2656(3) 0.0376(16) Uani 1 1 d .
H11A H 0.1455 0.9017 0.2960 0.045 Uiso 1 1 calc R
H11B H 0.1024 0.9878 0.2786 0.045 Uiso 1 1 calc R
C12 C 0.0846(3) 1.0309(6) 0.1790(3) 0.0438(18) Uani 1 1 d .
H12A H 0.0529 0.9902 0.1644 0.053 Uiso 1 1 calc R
H12B H 0.0792 1.0895 0.1979 0.053 Uiso 1 1 calc R
C13 C 0.1821(3) 1.0212(6) 0.2459(3) 0.0441(18) Uani 1 1 d .
H13A H 0.2094 0.9708 0.2645 0.053 Uiso 1 1 calc R
H13B H 0.1882 1.0515 0.2170 0.053 Uiso 1 1 calc R
C14 C 0.1861(4) 1.1048(8) 0.2858(4) 0.061(2) Uani 1 1 d .
H14A H 0.2187 1.1403 0.2976 0.091 Uiso 1 1 calc R
H14B H 0.1841 1.0744 0.3166 0.091 Uiso 1 1 calc R
H14C H 0.1579 1.1528 0.2684 0.091 Uiso 1 1 calc R
C15 C -0.1517(2) 0.6695(5) 0.0631(2) 0.0279(13) Uani 1 1 d .
C16 C -0.1543(2) 0.6934(5) 0.0117(2) 0.0292(14) Uani 1 1 d .
C17 C -0.2001(2) 0.6725(5) -0.0357(3) 0.0321(14) Uani 1 1 d .
H17 H -0.2012 0.6893 -0.0691 0.039 Uiso 1 1 calc R
C18 C -0.2438(2) 0.6282(6) -0.0354(3) 0.0325(15) Uani 1 1 d .
C19 C -0.2404(2) 0.5989(6) 0.0145(3) 0.0345(15) Uani 1 1 d .
H19 H -0.2686 0.5660 0.0158 0.041 Uiso 1 1 calc R
C20 C -0.1946(2) 0.6182(5) 0.0640(3) 0.0299(14) Uani 1 1 d .
C21 C -0.2917(3) 0.6084(7) -0.0882(3) 0.0439(18) Uani 1 1 d .
H21A H -0.3217 0.6049 -0.0815 0.066 Uiso 1 1 calc R
H21B H -0.2878 0.5442 -0.1034 0.066 Uiso 1 1 calc R
H21C H -0.2961 0.6635 -0.1132 0.066 Uiso 1 1 calc R
C22 C -0.1109(3) 0.7344(6) 0.0047(3) 0.0358(16) Uani 1 1 d .
H22 H -0.1161 0.7458 -0.0308 0.043 Uiso 1 1 calc R
C23 C -0.0238(3) 0.7976(10) 0.0311(3) 0.062(3) Uani 1 1 d .
C24A C 0.0229(4) 0.7885(9) 0.0807(4) 0.069(3) Uiso 1 1 d .
H24A H 0.0387 0.7225 0.0802 0.083 Uiso 1 1 calc R
H24B H 0.0468 0.8416 0.0808 0.083 Uiso 1 1 calc R
C25 C -0.0338(5) 0.9179(15) 0.0231(10) 0.187(12) Uani 1 1 d .
H25A H -0.0357 0.9439 0.0553 0.224 Uiso 1 1 calc R
H25B H -0.0033 0.9488 0.0227 0.224 Uiso 1 1 calc R
C26 C -0.0269(5) 0.7605(9) -0.0210(5) 0.077(3) Uiso 1 1 d .
H26A H -0.0593 0.7843 -0.0505 0.093 Uiso 1 1 calc R
H26B H -0.0275 0.6857 -0.0212 0.093 Uiso 1 1 calc R
C27 C 0.0192(5) 0.7976(14) -0.0317(5) 0.100(4) Uani 1 1 d .
H27A H 0.0119 0.7815 -0.0685 0.150 Uiso 1 1 calc R
H27B H 0.0506 0.7634 -0.0070 0.150 Uiso 1 1 calc R
H27C H 0.0234 0.8709 -0.0262 0.150 Uiso 1 1 calc R
C28 C -0.1934(2) 0.5788(6) 0.1126(3) 0.0344(15) Uani 1 1 d .
H28 H -0.2234 0.5461 0.1097 0.041 Uiso 1 1 calc R
C29 C -0.1539(3) 0.5378(6) 0.2101(3) 0.0361(16) Uani 1 1 d .
C30 C 0.1914(3) 0.6002(7) 0.2761(3) 0.0430(19) Uani 1 1 d .
H30A H 0.2268 0.5908 0.3044 0.052 Uiso 1 1 calc R
H30B H 0.1897 0.5760 0.2420 0.052 Uiso 1 1 calc R
C31 C 0.0974(3) 0.5420(6) 0.2446(3) 0.0333(15) Uani 1 1 d .
H31A H 0.0971 0.5247 0.2102 0.040 Uiso 1 1 calc R
H31B H 0.0770 0.4901 0.2520 0.040 Uiso 1 1 calc R
C32 C -0.1730(3) 0.4240(7) 0.1999(3) 0.050(2) Uani 1 1 d .
H32A H -0.1668 0.3931 0.2344 0.060 Uiso 1 1 calc R
H32B H -0.2104 0.4237 0.1768 0.060 Uiso 1 1 calc R
C33 C -0.1471(4) 0.3569(7) 0.1734(4) 0.067(3) Uani 1 1 d .
H33A H -0.1617 0.2887 0.1676 0.100 Uiso 1 1 calc R
H33B H -0.1103 0.3534 0.1968 0.100 Uiso 1 1 calc R
H33C H -0.1531 0.3865 0.1391 0.100 Uiso 1 1 calc R
C34 C -0.0274(3) 0.5180(6) 0.1502(3) 0.0392(17) Uani 1 1 d .
C35 C -0.0391(4) 0.4116(7) 0.1254(3) 0.056(2) Uani 1 1 d .
H35A H -0.0473 0.3659 0.1484 0.067 Uiso 1 1 calc R
H35B H -0.0085 0.3846 0.1233 0.067 Uiso 1 1 calc R
C36 C -0.0854(4) 0.4146(9) 0.0678(4) 0.075(3) Uani 1 1 d .
H36A H -0.0937 0.3457 0.0537 0.113 Uiso 1 1 calc R
H36B H -0.0763 0.4555 0.0443 0.113 Uiso 1 1 calc R
H36C H -0.1152 0.4445 0.0697 0.113 Uiso 1 1 calc R
C37 C -0.0587(3) 0.9802(6) 0.1481(3) 0.0370(16) Uani 1 1 d .
C38 C -0.0751(4) 1.0888(7) 0.1280(4) 0.060(2) Uani 1 1 d .
H38A H -0.0858 1.1225 0.1529 0.072 Uiso 1 1 calc R
H38B H -0.0448 1.1254 0.1303 0.072 Uiso 1 1 calc R
C39 C -0.1179(4) 1.1015(9) 0.0717(5) 0.080(3) Uani 1 1 d .
H39A H -0.1204 1.1727 0.0611 0.120 Uiso 1 1 calc R
H39B H -0.1503 1.0799 0.0706 0.120 Uiso 1 1 calc R
H39C H -0.1106 1.0601 0.0470 0.120 Uiso 1 1 calc R
Cl1 Cl 0.18922(9) 0.2953(2) 0.17964(9) 0.0621(6) Uani 1 1 d .
O15 O 0.1962(5) 0.3929(8) 0.1637(5) 0.148(5) Uani 1 1 d .
O16 O 0.1400(3) 0.2810(9) 0.1809(4) 0.106(3) Uani 1 1 d .
O17 O 0.1890(5) 0.2204(8) 0.1420(4) 0.119(4) Uani 1 1 d .
O18 O 0.2307(3) 0.2746(6) 0.2319(3) 0.0690(19) Uani 1 1 d .
O19A O 0.1884(4) 0.0394(8) 0.0854(4) 0.040(2) Uiso 0.50 1 d P
O19B O 0.1585(6) 0.0491(12) 0.0802(6) 0.072(4) Uiso 0.50 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 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O2 Mn1 O1 173.5(2) . .
O2 Mn1 O9 93.5(2) . .
O1 Mn1 O9 93.0(2) . .
O2 Mn1 N1 82.7(2) . .
O1 Mn1 N1 91.2(2) . .
O9 Mn1 N1 160.6(2) . .
O2 Mn1 O6 90.14(19) . .
O1 Mn1 O6 87.86(19) . .
O9 Mn1 O6 108.47(17) . .
N1 Mn1 O6 90.57(19) . .
O2 Mn1 O23 99.29(19) . .
O1 Mn1 O23 81.62(19) . .
O9 Mn1 O23 81.50(18) . .
N1 Mn1 O23 80.4(2) . .
O6 Mn1 O23 165.95(16) . .
O6 Mn2 O12 93.44(18) . .
O6 Mn2 O5 173.01(19) . .
O12 Mn2 O5 92.27(18) . .
O6 Mn2 N2 83.5(2) . .
O12 Mn2 N2 176.2(2) . .
O5 Mn2 N2 91.0(2) . .
O6 Mn2 O11 89.9(2) . .
O12 Mn2 O11 92.90(17) . .
O5 Mn2 O11 85.76(19) . .
N2 Mn2 O11 89.3(2) . .
O6 Mn2 O14 94.0(2) . .
O12 Mn2 O14 91.42(18) . .
O5 Mn2 O14 89.90(19) . .
N2 Mn2 O14 86.7(2) . .
O11 Mn2 O14 173.99(18) . .
O6 Mn2 H12 118.5 . .
O12 Mn2 H12 26.6 . .
O5 Mn2 H12 67.8 . .
N2 Mn2 H12 155.4 . .
O11 Mn2 H12 100.9 . .
O14 Mn2 H12 81.2 . .
O12 Mn3 O12 82.6(3) 2 .
O12 Mn3 O10 175.91(18) 2 .
O12 Mn3 O10 96.41(18) . .
O12 Mn3 O10 96.41(18) 2 2
O12 Mn3 O10 175.91(18) . 2
O10 Mn3 O10 84.8(3) . 2
O12 Mn3 O9 94.21(17) 2 .
O12 Mn3 O9 86.55(17) . .
O10 Mn3 O9 89.70(17) . .
O10 Mn3 O9 89.56(17) 2 .
O12 Mn3 O9 86.55(17) 2 2
O12 Mn3 O9 94.21(17) . 2
O10 Mn3 O9 89.56(17) . 2
O10 Mn3 O9 89.70(17) 2 2
O9 Mn3 O9 179.0(2) . 2
O12 Mn3 Mn4 41.32(13) 2 .
O12 Mn3 Mn4 41.32(13) . .
O10 Mn3 Mn4 137.59(14) . .
O10 Mn3 Mn4 137.59(14) 2 .
O9 Mn3 Mn4 90.51(12) . .
O9 Mn3 Mn4 90.51(12) 2 .
O12 Mn3 H12 85.4 2 .
O12 Mn3 H12 26.7 . .
O10 Mn3 H12 92.0 . .
O10 Mn3 H12 157.3 2 .
O9 Mn3 H12 112.9 . .
O9 Mn3 H12 67.8 2 .
Mn4 Mn3 H12 49.6 . .
O12 Mn4 O12 82.6(3) . 2
O12 Mn4 O13 177.75(19) . 2
O12 Mn4 O13 97.34(19) 2 2
O12 Mn4 O13 97.34(19) . .
O12 Mn4 O13 177.75(19) 2 .
O13 Mn4 O13 82.9(3) 2 .
O12 Mn4 O2 86.96(17) . .
O12 Mn4 O2 90.40(18) 2 .
O13 Mn4 O2 90.79(18) 2 .
O13 Mn4 O2 91.83(18) . .
O12 Mn4 O2 90.40(18) . 2
O12 Mn4 O2 86.96(17) 2 2
O13 Mn4 O2 91.83(18) 2 2
O13 Mn4 O2 90.79(18) . 2
O2 Mn4 O2 176.5(2) . 2
O12 Mn4 Mn3 41.28(13) . .
O12 Mn4 Mn3 41.28(13) 2 .
O13 Mn4 Mn3 138.57(14) 2 .
O13 Mn4 Mn3 138.57(14) . .
O2 Mn4 Mn3 88.25(12) . .
O2 Mn4 Mn3 88.25(12) 2 .
O12 Mn4 H12 26.7 . .
O12 Mn4 H12 85.3 2 .
O13 Mn4 H12 155.5 2 .
O13 Mn4 H12 93.6 . .
O2 Mn4 H12 113.6 . .
O2 Mn4 H12 63.9 2 .
Mn3 Mn4 H12 49.5 . .
C1 O1 Mn1 130.6(5) . .
C11 O2 Mn1 112.0(4) . .
C11 O2 Mn4 124.8(4) . .
Mn1 O2 Mn4 122.8(2) . .
C15 O5 Mn2 129.9(4) . .
C24A O6 Mn2 112.1(5) . .
C24A O6 Mn1 116.3(5) . .
Mn2 O6 Mn1 117.5(2) . .
C25 O7 H7 107.7 . .
C31 O9 Mn1 119.8(4) . .
C31 O9 Mn3 116.1(4) . .
Mn1 O9 Mn3 121.4(2) . .
C34 O10 Mn3 129.5(5) . .
C34 O11 Mn2 123.8(4) . .
Mn3 O12 Mn4 97.41(19) . .
Mn3 O12 Mn2 130.4(2) . .
Mn4 O12 Mn2 130.8(2) . .
Mn3 O12 H12 93.8 . .
Mn4 O12 H12 93.8 . .
Mn2 O12 H12 93.8 . .
C37 O13 Mn4 135.3(5) . .
C37 O14 Mn2 127.3(4) . .
C12 O20 H20 109.2 . .
C30 O23 Mn1 116.7(4) . .
C30 O23 H23 121.6 . .
Mn1 O23 H23 121.7 . .
C9 N1 C10 120.4(6) . .
C9 N1 Mn1 126.1(5) . .
C10 N1 Mn1 113.4(4) . .
C22 N2 C23 120.2(6) . .
C22 N2 Mn2 126.3(5) . .
C23 N2 Mn2 113.3(4) . .
C28 N3 C29 123.7(5) . .
O1 C1 C6 123.5(7) . .
O1 C1 C2 119.0(7) . .
C6 C1 C2 117.5(6) . .
C3 C2 C1 120.6(8) . .
C3 C2 C8 120.2(8) . .
C1 C2 C8 119.0(7) . .
C4 C3 C2 122.8(8) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 117.5(7) . .
C3 C4 C7 122.2(8) . .
C5 C4 C7 120.3(9) . .
C4 C5 C6 122.1(8) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C1 C6 C5 119.3(7) . .
C1 C6 C9 123.8(6) . .
C5 C6 C9 116.8(7) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O4 C8 C2 121.5(9) . .
O4 C8 H8 119.2 . .
C2 C8 H8 119.2 . .
N1 C9 C6 124.5(7) . .
N1 C9 H9 117.7 . .
C6 C9 H9 117.7 . .
N1 C10 C12 107.7(6) . .
N1 C10 C13 112.2(6) . .
C12 C10 C13 113.6(6) . .
N1 C10 C11 103.8(6) . .
C12 C10 C11 109.2(6) . .
C13 C10 C11 109.8(6) . .
O2 C11 C10 109.6(5) . .
O2 C11 H11A 109.8 . .
C10 C11 H11A 109.8 . .
O2 C11 H11B 109.8 . .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
O20 C12 C10 114.4(6) . .
O20 C12 H12A 108.7 . .
C10 C12 H12A 108.7 . .
O20 C12 H12B 108.7 . .
C10 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C14 C13 C10 113.8(7) . .
C14 C13 H13A 108.8 . .
C10 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C10 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O5 C15 C20 118.6(5) . .
O5 C15 C16 123.6(6) . .
C20 C15 C16 117.8(5) . .
C17 C16 C15 119.5(6) . .
C17 C16 C22 116.8(6) . .
C15 C16 C22 123.6(6) . .
C18 C17 C16 123.3(6) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 C18 C19 117.4(6) . .
C17 C18 C21 120.1(6) . .
C19 C18 C21 122.4(6) . .
C18 C19 C20 121.5(6) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C15 C20 C28 122.4(6) . .
C15 C20 C19 120.3(6) . .
C28 C20 C19 117.2(6) . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 C16 125.3(6) . .
N2 C22 H22 117.4 . .
C16 C22 H22 117.4 . .
C24A C23 C26 121.5(10) . .
C24A C23 N2 105.0(7) . .
C26 C23 N2 114.0(8) . .
C24A C23 C25 104.4(11) . .
C26 C23 C25 105.0(12) . .
N2 C23 C25 105.5(9) . .
O6 C24A C23 118.4(8) . .
O6 C24A H24A 107.7 . .
C23 C24A H24A 107.7 . .
O6 C24A H24B 107.7 . .
C23 C24A H24B 107.7 . .
H24A C24A H24B 107.1 . .
O7 C25 C23 119.9(18) . .
O7 C25 H25A 107.3 . .
C23 C25 H25A 107.3 . .
O7 C25 H25B 107.3 . .
C23 C25 H25B 107.3 . .
H25A C25 H25B 106.9 . .
C23 C26 C27 113.5(10) . .
C23 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C23 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 C20 125.8(6) . .
N3 C28 H28 117.1 . .
C20 C28 H28 117.1 . .
N3 C29 C30 107.5(6) . 2
N3 C29 C31 106.9(5) . 2
C30 C29 C31 112.8(6) 2 2
N3 C29 C32 111.4(6) . .
C30 C29 C32 108.5(6) 2 .
C31 C29 C32 109.7(6) 2 .
O23 C30 C29 110.1(5) . 2
O23 C30 H30A 109.6 . .
C29 C30 H30A 109.6 2 .
O23 C30 H30B 109.6 . .
C29 C30 H30B 109.6 2 .
H30A C30 H30B 108.2 . .
O9 C31 C29 113.6(6) . 2
O9 C31 H31A 108.9 . .
C29 C31 H31A 108.9 2 .
O9 C31 H31B 108.9 . .
C29 C31 H31B 108.9 2 .
H31A C31 H31B 107.7 . .
C33 C32 C29 114.8(6) . .
C33 C32 H32A 108.6 . .
C29 C32 H32A 108.6 . .
C33 C32 H32B 108.6 . .
C29 C32 H32B 108.6 . .
H32A C32 H32B 107.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C34 O10 125.0(7) . .
O11 C34 C35 118.3(6) . .
O10 C34 C35 116.7(7) . .
C34 C35 C36 110.8(8) . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O14 C37 O13 124.9(7) . .
O14 C37 C38 119.4(7) . .
O13 C37 C38 115.7(7) . .
C39 C38 C37 117.3(9) . .
C39 C38 H38A 108.0 . .
C37 C38 H38A 108.0 . .
C39 C38 H38B 108.0 . .
C37 C38 H38B 108.0 . .
H38A C38 H38B 107.2 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O15 Cl1 O17 110.4(8) . .
O15 Cl1 O18 108.6(6) . .
O17 Cl1 O18 109.6(6) . .
O15 Cl1 O16 114.1(8) . .
O17 Cl1 O16 104.4(7) . .
O18 Cl1 O16 109.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.882(4) .
Mn1 O1 1.892(5) .
Mn1 O9 1.928(5) .
Mn1 N1 2.016(6) .
Mn1 O6 2.221(4) .
Mn1 O23 2.420(5) .
Mn2 O6 1.876(4) .
Mn2 O12 1.885(4) .
Mn2 O5 1.931(4) .
Mn2 N2 2.007(6) .
Mn2 O11 2.194(5) .
Mn2 O14 2.214(5) .
Mn2 H12 2.1815 .
Mn3 O12 1.876(4) 2
Mn3 O12 1.876(4) .
Mn3 O10 1.957(5) .
Mn3 O10 1.957(5) 2
Mn3 O9 2.250(4) .
Mn3 O9 2.250(4) 2
Mn3 Mn4 2.820(2) .
Mn3 H12 2.1736 .
Mn4 O12 1.878(4) .
Mn4 O12 1.878(4) 2
Mn4 O13 1.959(5) 2
Mn4 O13 1.959(5) .
Mn4 O2 2.242(4) .
Mn4 O2 2.242(4) 2
Mn4 H12 2.1749 .
O1 C1 1.321(8) .
O2 C11 1.411(8) .
O4 C8 1.266(11) .
O5 C15 1.306(7) .
O6 C24A 1.414(11) .
O7 C25 1.390(17) .
O7 H7 0.8197 .
O9 C31 1.413(8) .
O10 C34 1.295(8) .
O11 C34 1.245(9) .
O12 H12 0.9800 .
O13 C37 1.259(8) .
O14 C37 1.254(9) .
O20 C12 1.428(9) .
O20 H20 0.8201 .
O23 C30 1.416(10) .
O23 H23 0.9300 .
N1 C9 1.292(9) .
N1 C10 1.479(10) .
N2 C22 1.289(9) .
N2 C23 1.494(9) .
N3 C28 1.304(8) .
N3 C29 1.478(8) .
C1 C6 1.399(11) .
C1 C2 1.403(11) .
C2 C3 1.395(11) .
C2 C8 1.463(14) .
C3 C4 1.350(14) .
C3 H3 0.9300 .
C4 C5 1.381(13) .
C4 C7 1.508(11) .
C5 C6 1.425(10) .
C5 H5 0.9300 .
C6 C9 1.459(11) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C12 1.528(11) .
C10 C13 1.543(10) .
C10 C11 1.548(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.508(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C20 1.411(9) .
C15 C16 1.416(9) .
C16 C17 1.401(9) .
C16 C22 1.445(9) .
C17 C18 1.384(9) .
C17 H17 0.9300 .
C18 C19 1.384(9) .
C18 C21 1.504(9) .
C19 C20 1.424(9) .
C19 H19 0.9300 .
C20 C28 1.417(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22 0.9300 .
C23 C24A 1.424(13) .
C23 C26 1.474(15) .
C23 C25 1.58(2) .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.555(17) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28 0.9300 .
C29 C30 1.523(11) 2
C29 C31 1.538(9) 2
C29 C32 1.555(11) .
C30 C29 1.523(11) 2
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C29 1.538(9) 2
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.524(14) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.507(11) .
C35 C36 1.543(13) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.508(11) .
C38 C39 1.492(14) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
Cl1 O15 1.382(10) .
Cl1 O17 1.416(9) .
Cl1 O18 1.419(7) .
Cl1 O16 1.442(9) .
O19A O19B 0.816(15) .
