#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:26:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179970 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026419.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_7026419
loop_
_publ_author_name
'Wu, Che-Chih'
'Datta, Saiti'
'Wernsdorfer, Wolfgang'
'Lee, Gene-Hsian'
'Hill, Stephen'
'Yang, En-Che'
_publ_section_title
;
 Studies of magnetic properties and HFEPR of octanuclear manganese
 single-molecule magnets.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10160
_journal_page_last               10168
_journal_paper_doi               10.1039/c0dt00405g
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C66 H124 Cl6 Mn8 N8 O44'
_chemical_formula_weight         2385.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.1391(7)
_cell_length_b                   25.1391(7)
_cell_length_c                   15.0311(8)
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      2.31
_cell_volume                     8226.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD 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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9672
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                6959
_reflns_number_total             9672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00405g.txt
_cod_data_source_block           ic14227
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7026419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Mn1 Mn 0.53614(7) 0.57326(6) 0.58531(8) 0.0465(3) Uani 1 1 d . . .
Mn2 Mn 0.60913(6) 0.65977(6) 0.42840(9) 0.0487(4) Uani 1 1 d . . .
Mn3 Mn 0.58934(7) 0.71781(7) 0.60671(10) 0.0567(4) Uani 1 1 d . . .
Mn4 Mn 0.46560(6) 0.61136(7) 0.44591(8) 0.0496(4) Uani 1 1 d . . .
O1 O 0.6120(3) 0.6474(3) 0.5736(4) 0.0509(15) Uani 1 1 d . . .
O2 O 0.5346(3) 0.5820(3) 0.4463(4) 0.0512(14) Uani 1 1 d . . .
O3 O 0.4990(3) 0.6239(3) 0.5967(4) 0.0500(14) Uani 1 1 d . . .
O4 O 0.5777(5) 0.7982(4) 0.5922(6) 0.088(3) Uani 1 1 d D . .
O5 O 0.5590(3) 0.6973(3) 0.4498(4) 0.0533(15) Uani 1 1 d . . .
O6 O 0.3869(3) 0.6207(3) 0.4972(5) 0.0724(19) Uani 1 1 d . . .
O7 O 0.4557(3) 0.4968(3) 0.5934(4) 0.0528(16) Uani 1 1 d . . .
O8 O 0.4037(3) 0.5183(3) 0.4943(4) 0.0610(17) Uani 1 1 d . . .
O9 O 0.5933(3) 0.6475(4) 0.2867(5) 0.0706(19) Uani 1 1 d . . .
O10 O 0.5707(3) 0.5504(4) 0.2808(5) 0.0659(18) Uani 1 1 d . . .
O11 O 0.6853(3) 0.7384(4) 0.4189(5) 0.069(2) Uani 1 1 d . . .
O12 O 0.6769(4) 0.7817(3) 0.5454(5) 0.073(2) Uani 1 1 d . . .
N1 N 0.6416(5) 0.7340(4) 0.7352(6) 0.074(3) Uani 1 1 d . . .
N2 N 0.5232(4) 0.7149(4) 0.7236(6) 0.067(2) Uani 1 1 d . . .
N3 N 0.4397(4) 0.5712(4) 0.3072(5) 0.061(2) Uani 1 1 d . . .
N4 N 0.4589(4) 0.6857(4) 0.3551(5) 0.059(2) Uani 1 1 d . . .
C1 C 0.7018(7) 0.7559(6) 0.7408(8) 0.086(4) Uani 1 1 d . . .
H1 H 0.7241 0.7634 0.6868 0.104 Uiso 1 1 calc R . .
C2 C 0.7352(8) 0.7687(7) 0.8212(10) 0.105(5) Uani 1 1 d . . .
H2 H 0.7766 0.7776 0.8238 0.126 Uiso 1 1 calc R . .
C3 C 0.7022(9) 0.7673(7) 0.8958(12) 0.116(6) Uani 1 1 d . . .
H3 H 0.7230 0.7808 0.9511 0.139 Uiso 1 1 calc R . .
C4 C 0.6406(7) 0.7471(6) 0.8926(9) 0.092(4) Uani 1 1 d . . .
H4 H 0.6192 0.7452 0.9457 0.111 Uiso 1 1 calc R . .
C5 C 0.6091(6) 0.7292(5) 0.8123(7) 0.071(3) Uani 1 1 d . . .
C6 C 0.5458(7) 0.6998(6) 0.8041(7) 0.082(4) Uani 1 1 d . . .
H6A H 0.5290 0.7103 0.8566 0.098 Uiso 1 1 calc R . .
H6B H 0.5295 0.6549 0.8053 0.098 Uiso 1 1 calc R . .
C7 C 0.4594(6) 0.6692(6) 0.6992(7) 0.073(3) Uani 1 1 d . . .
H7A H 0.4449 0.6863 0.6519 0.087 Uiso 1 1 calc R . .
H7B H 0.4324 0.6605 0.7517 0.087 Uiso 1 1 calc R . .
C8 C 0.4548(5) 0.6106(5) 0.6672(6) 0.062(3) Uani 1 1 d . . .
H8A H 0.4631 0.5900 0.7170 0.074 Uiso 1 1 calc R . .
H8B H 0.4128 0.5826 0.6449 0.074 Uiso 1 1 calc R . .
C9 C 0.5347(8) 0.7786(6) 0.7342(10) 0.102(5) Uani 1 1 d . . .
H9 H 0.5413 0.7993 0.7895 0.122 Uiso 1 1 calc R . .
C10 C 0.5343(7) 0.8051(6) 0.6470(9) 0.090(4) Uani 1 1 d . . .
H10A H 0.4928 0.7830 0.6204 0.108 Uiso 1 1 calc R . .
H10B H 0.5469 0.8490 0.6532 0.108 Uiso 1 1 calc R . .
C11 C 0.4229(4) 0.5137(5) 0.2899(6) 0.056(2) Uani 1 1 d . . .
H11 H 0.4252 0.4889 0.3359 0.067 Uiso 1 1 calc R . .
C12 C 0.4019(5) 0.4881(5) 0.2071(7) 0.063(3) Uani 1 1 d . . .
H12 H 0.3907 0.4465 0.1965 0.075 Uiso 1 1 calc R . .
C13 C 0.3973(6) 0.5219(7) 0.1410(8) 0.087(4) Uani 1 1 d . . .
H13 H 0.3801 0.5037 0.0852 0.104 Uiso 1 1 calc R . .
C14 C 0.4188(6) 0.5853(6) 0.1565(6) 0.075(3) Uani 1 1 d . . .
H14 H 0.4190 0.6110 0.1099 0.090 Uiso 1 1 calc R . .
C15 C 0.4392(5) 0.6086(5) 0.2399(6) 0.057(2) Uani 1 1 d . . .
C16 C 0.4674(6) 0.6739(6) 0.2615(6) 0.076(3) Uani 1 1 d . . .
H16A H 0.4495 0.6927 0.2225 0.091 Uiso 1 1 calc R . .
H16B H 0.5119 0.6943 0.2485 0.091 Uiso 1 1 calc R . .
C17 C 0.5077(5) 0.7459(6) 0.3833(8) 0.072(3) Uani 1 1 d . . .
H17A H 0.4960 0.7566 0.4406 0.087 Uiso 1 1 calc R . .
H17B H 0.5121 0.7769 0.3388 0.087 Uiso 1 1 calc R . .
C18 C 0.5701(5) 0.7489(5) 0.3946(6) 0.061(3) Uani 1 1 d . . .
H18A H 0.5866 0.7461 0.3360 0.074 Uiso 1 1 calc R . .
H18B H 0.6002 0.7879 0.4234 0.074 Uiso 1 1 calc R . .
C19 C 0.3973(5) 0.6798(6) 0.3692(7) 0.073(3) Uani 1 1 d . . .
H19A H 0.3982 0.7172 0.3465 0.088 Uiso 1 1 calc R . .
H19B H 0.3661 0.6443 0.3348 0.088 Uiso 1 1 calc R . .
C20 C 0.3798(5) 0.6715(5) 0.4640(7) 0.066(3) Uani 1 1 d . . .
H20A H 0.4066 0.7095 0.4977 0.079 Uiso 1 1 calc R . .
H20B H 0.3367 0.6618 0.4707 0.079 Uiso 1 1 calc R . .
C21 C 0.4069(4) 0.4831(5) 0.5503(7) 0.052(2) Uani 1 1 d . . .
C22 C 0.3503(6) 0.4242(5) 0.5653(10) 0.086(4) Uani 1 1 d . . .
H22A H 0.3160 0.4324 0.5739 0.103 Uiso 1 1 calc R . .
H22B H 0.3414 0.3989 0.5110 0.103 Uiso 1 1 calc R . .
C23 C 0.3517(7) 0.3891(7) 0.6398(11) 0.114(5) Uani 1 1 d . . .
H23A H 0.3902 0.4132 0.6727 0.171 Uiso 1 1 calc R . .
H23B H 0.3489 0.3510 0.6185 0.171 Uiso 1 1 calc R . .
H23C H 0.3169 0.3793 0.6792 0.171 Uiso 1 1 calc R . .
C24 C 0.5813(5) 0.5991(7) 0.2469(6) 0.065(3) Uani 1 1 d . . .
C25 C 0.5774(6) 0.5970(7) 0.1468(7) 0.090(4) Uani 1 1 d . . .
H25A H 0.6056 0.5835 0.1239 0.108 Uiso 1 1 calc R . .
H25B H 0.5352 0.5654 0.1296 0.108 Uiso 1 1 calc R . .
C26 C 0.5917(9) 0.6536(9) 0.1032(13) 0.134(6) Uiso 1 1 d . . .
H26A H 0.5679 0.6706 0.1303 0.201 Uiso 1 1 calc R . .
H26B H 0.5814 0.6458 0.0399 0.201 Uiso 1 1 calc R . .
H26C H 0.6357 0.6831 0.1096 0.201 Uiso 1 1 calc R . .
C27 C 0.7028(5) 0.7836(5) 0.4767(10) 0.074(3) Uani 1 1 d . B .
C28 C 0.7612(8) 0.8416(7) 0.4490(11) 0.120(6) Uani 1 1 d D . .
H28A H 0.7965 0.8401 0.4755 0.144 Uiso 1 1 calc R A 1
H28B H 0.7604 0.8772 0.4757 0.144 Uiso 1 1 calc R A 1
C29 C 0.773(3) 0.854(3) 0.3486(19) 0.15(3) Uiso 0.50 1 d PD B 1
H29A H 0.7581 0.8147 0.3172 0.226 Uiso 0.50 1 calc PR B 1
H29B H 0.8177 0.8795 0.3383 0.226 Uiso 0.50 1 calc PR B 1
H29C H 0.7522 0.8749 0.3264 0.226 Uiso 0.50 1 calc PR B 1
C29' C 0.7935(19) 0.8879(18) 0.526(2) 0.157(15) Uiso 0.50 1 d PD B 2
H29D H 0.7863 0.8654 0.5821 0.235 Uiso 0.50 1 calc PR B 2
H29E H 0.7769 0.9157 0.5302 0.235 Uiso 0.50 1 calc PR B 2
H29F H 0.8377 0.9117 0.5142 0.235 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.46957(19) 0.74366(19) 0.0158(2) 0.0927(10) Uani 1 1 d D . .
O13 O 0.5068(7) 0.7168(7) 0.0328(7) 0.155(5) Uani 1 1 d D . .
O14 O 0.4247(7) 0.7289(9) 0.0735(10) 0.203(9) Uani 1 1 d D . .
O15 O 0.4669(11) 0.7526(11) -0.0763(11) 0.246(9) Uiso 1 1 d D . .
O16 O 0.5123(9) 0.8106(7) 0.0328(12) 0.209(8) Uiso 1 1 d D . .
C30A C 0.4047(11) 0.4989(6) 0.8512(11) 0.173(10) Uani 1 1 d D . .
H30A H 0.3908 0.5001 0.7900 0.208 Uiso 0.55 1 calc PR C 1
H30B H 0.4440 0.4990 0.8466 0.208 Uiso 0.55 1 calc PR C 1
H30C H 0.4344 0.5090 0.8018 0.208 Uiso 0.45 1 d PR C 2
H30D H 0.3627 0.4780 0.8262 0.208 Uiso 0.45 1 d PR C 2
Cl2A Cl 0.4179(4) 0.5669(3) 0.9092(4) 0.183(3) Uani 1 1 d D D .
Cl3A Cl 0.3526(8) 0.4335(7) 0.8999(11) 0.210(6) Uiso 0.55 1 d PD D 1
Cl3B Cl 0.3979(9) 0.4482(9) 0.9261(10) 0.200(6) Uiso 0.45 1 d PD D 2
O17A O 0.6914(11) 0.9650(10) 0.4753(16) 0.260(11) Uiso 1 1 d D . .
C31A C 0.6492(13) 0.9076(10) 0.4962(19) 0.202(11) Uiso 1 1 d D . .
O18A O 0.7168(14) 0.9157(14) 0.7495(18) 0.276(11) Uiso 1 1 d D . .
C32A C 0.759(2) 0.950(2) 0.677(3) 0.32(2) Uiso 1 1 d D . .
O19A O 0.693(2) 0.836(2) 1.133(3) 0.379(19) Uiso 1 1 d D . .
C33A C 0.636(2) 0.838(2) 1.124(3) 0.32(2) Uiso 1 1 d D . .
O20A O 0.973(5) 0.973(5) 0.5000 0.51(7) Uiso 1 2 d S . .
O21A O 0.894(3) 0.894(3) 1.0000 0.44(5) Uiso 1 2 d S . .
O22A O 1.007(4) 1.081(3) 0.353(5) 0.45(4) Uiso 1 1 d . . .
O23A O 0.866(2) 0.977(2) 0.239(2) 0.45(3) Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Mn1 O2 84.9(3) . 4_556
O1 Mn1 O3 86.6(3) . .
O2 Mn1 O3 167.8(3) 4_556 .
O1 Mn1 O7 177.7(3) . .
O2 Mn1 O7 96.1(3) 4_556 .
O3 Mn1 O7 92.2(3) . .
O1 Mn1 O10 91.0(3) . 4_556
O2 Mn1 O10 93.9(3) 4_556 4_556
O3 Mn1 O10 94.8(3) . 4_556
O7 Mn1 O10 91.1(3) . 4_556
O1 Mn1 O2 82.3(2) . .
O2 Mn1 O2 81.6(3) 4_556 .
O3 Mn1 O2 88.8(2) . .
O7 Mn1 O2 95.7(2) . .
O10 Mn1 O2 172.2(3) 4_556 .
O1 Mn1 Mn2 42.37(18) . 4_556
O2 Mn1 Mn2 44.06(19) 4_556 4_556
O3 Mn1 Mn2 128.7(2) . 4_556
O7 Mn1 Mn2 139.01(19) . 4_556
O10 Mn1 Mn2 84.2(2) 4_556 4_556
O2 Mn1 Mn2 88.18(17) . 4_556
O1 Mn1 Mn1 84.89(18) . 4_556
O2 Mn1 Mn1 43.38(19) 4_556 4_556
O3 Mn1 Mn1 127.15(18) . 4_556
O7 Mn1 Mn1 94.33(17) . 4_556
O10 Mn1 Mn1 137.3(2) 4_556 4_556
O2 Mn1 Mn1 38.41(16) . 4_556
Mn2 Mn1 Mn1 64.56(4) 4_556 4_556
O1 Mn2 O2 84.4(3) 4_556 .
O1 Mn2 O5 168.0(3) 4_556 .
O2 Mn2 O5 86.1(3) . .
O1 Mn2 O11 95.1(3) 4_556 .
O2 Mn2 O11 176.2(3) . .
O5 Mn2 O11 93.8(3) . .
O1 Mn2 O9 90.6(3) 4_556 .
O2 Mn2 O9 88.7(3) . .
O5 Mn2 O9 96.6(3) . .
O11 Mn2 O9 95.2(3) . .
O1 Mn2 O1 82.1(3) 4_556 .
O2 Mn2 O1 78.7(2) . .
O5 Mn2 O1 88.8(2) . .
O11 Mn2 O1 97.5(3) . .
O9 Mn2 O1 165.9(3) . .
O1 Mn2 Mn1 42.83(19) 4_556 4_556
O2 Mn2 Mn1 43.19(17) . 4_556
O5 Mn2 Mn1 129.0(2) . 4_556
O11 Mn2 Mn1 137.2(2) . 4_556
O9 Mn2 Mn1 80.4(2) . 4_556
O1 Mn2 Mn1 86.07(15) . 4_556
O1 Mn2 Mn2 45.32(18) 4_556 4_556
O2 Mn2 Mn2 82.93(18) . 4_556
O5 Mn2 Mn2 125.98(18) . 4_556
O11 Mn2 Mn2 94.1(2) . 4_556
O9 Mn2 Mn2 135.6(2) . 4_556
O1 Mn2 Mn2 37.18(15) . 4_556
Mn1 Mn2 Mn2 63.86(4) 4_556 4_556
O1 Mn3 O12 85.6(3) . .
O1 Mn3 O4 159.8(3) . .
O12 Mn3 O4 80.2(3) . .
O1 Mn3 N1 88.7(3) . .
O12 Mn3 N1 86.9(3) . .
O4 Mn3 N1 104.7(3) . .
O1 Mn3 O3 71.2(2) . .
O12 Mn3 O3 146.8(3) . .
O4 Mn3 O3 114.6(3) . .
N1 Mn3 O3 115.1(3) . .
O1 Mn3 N2 127.2(3) . .
O12 Mn3 N2 139.8(3) . .
O4 Mn3 N2 72.0(3) . .
N1 Mn3 N2 73.1(4) . .
O3 Mn3 N2 72.9(3) . .
O1 Mn3 O5 77.8(2) . .
O12 Mn3 O5 80.9(3) . .
O4 Mn3 O5 85.9(3) . .
N1 Mn3 O5 162.4(3) . .
O3 Mn3 O5 71.4(2) . .
N2 Mn3 O5 124.1(3) . .
O8 Mn4 O2 84.2(2) . .
O8 Mn4 O6 78.7(3) . .
O2 Mn4 O6 156.9(3) . .
O8 Mn4 O5 149.0(2) . .
O2 Mn4 O5 72.7(2) . .
O6 Mn4 O5 116.1(3) . .
O8 Mn4 N3 86.4(3) . .
O2 Mn4 N3 87.2(3) . .
O6 Mn4 N3 106.9(3) . .
O5 Mn4 N3 112.3(3) . .
O8 Mn4 O3 80.8(2) . .
O2 Mn4 O3 75.9(2) . .
O6 Mn4 O3 86.0(2) . .
O5 Mn4 O3 73.8(2) . .
N3 Mn4 O3 159.7(3) . .
O8 Mn4 N4 137.4(3) . .
O2 Mn4 N4 129.8(3) . .
O6 Mn4 N4 72.7(3) . .
O5 Mn4 N4 73.3(2) . .
N3 Mn4 N4 72.9(3) . .
O3 Mn4 N4 126.8(2) . .
Mn2 O1 Mn1 94.8(3) 4_556 .
Mn2 O1 Mn3 156.5(3) 4_556 .
Mn1 O1 Mn3 103.6(3) . .
Mn2 O1 Mn2 97.5(3) 4_556 .
Mn1 O1 Mn2 98.2(2) . .
Mn3 O1 Mn2 94.1(2) . .
Mn1 O2 Mn2 92.7(3) 4_556 .
Mn1 O2 Mn1 98.2(3) 4_556 .
Mn2 O2 Mn1 100.7(3) . .
Mn1 O2 Mn4 158.5(3) 4_556 .
Mn2 O2 Mn4 100.9(3) . .
Mn1 O2 Mn4 95.5(2) . .
C8 O3 Mn1 118.8(5) . .
C8 O3 Mn3 115.7(5) . .
Mn1 O3 Mn3 97.3(3) . .
C8 O3 Mn4 119.2(6) . .
Mn1 O3 Mn4 94.8(2) . .
Mn3 O3 Mn4 107.3(2) . .
C10 O4 Mn3 120.7(8) . .
C18 O5 Mn2 117.4(6) . .
C18 O5 Mn4 119.0(5) . .
Mn2 O5 Mn4 98.5(3) . .
C18 O5 Mn3 117.6(5) . .
Mn2 O5 Mn3 93.0(2) . .
Mn4 O5 Mn3 106.9(2) . .
C20 O6 Mn4 118.3(6) . .
C21 O7 Mn1 127.6(6) . .
C21 O8 Mn4 135.7(6) . .
C24 O9 Mn2 123.3(7) . .
C24 O10 Mn1 124.9(7) . 4_556
C27 O11 Mn2 124.1(7) . .
C27 O12 Mn3 135.7(8) . .
C1 N1 C5 118.7(10) . .
C1 N1 Mn3 124.7(9) . .
C5 N1 Mn3 115.8(8) . .
C6 N2 C7 114.4(10) . .
C6 N2 C9 107.4(9) . .
C7 N2 C9 114.4(10) . .
C6 N2 Mn3 105.1(7) . .
C7 N2 Mn3 108.0(6) . .
C9 N2 Mn3 106.8(8) . .
C11 N3 C15 119.7(8) . .
C11 N3 Mn4 122.3(7) . .
C15 N3 Mn4 117.9(6) . .
C17 N4 C16 110.8(9) . .
C17 N4 C19 110.7(8) . .
C16 N4 C19 111.2(8) . .
C17 N4 Mn4 107.2(6) . .
C16 N4 Mn4 108.4(6) . .
C19 N4 Mn4 108.5(7) . .
N1 C1 C2 124.9(14) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C3 C2 C1 114.0(15) . .
C3 C2 H2 123.0 . .
C1 C2 H2 123.0 . .
C4 C3 C2 122.3(14) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 120.4(15) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 N1 116.2(9) . .
C6 C5 C4 124.5(12) . .
N1 C5 C4 118.9(13) . .
C5 C6 N2 115.2(11) . .
C5 C6 H6A 108.5 . .
N2 C6 H6A 108.5 . .
C5 C6 H6B 108.5 . .
N2 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
N2 C7 C8 111.3(9) . .
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O3 C8 C7 109.6(8) . .
O3 C8 H8A 109.7 . .
C7 C8 H8A 109.7 . .
O3 C8 H8B 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 N2 110.4(10) . .
C10 C9 H9 124.8 . .
N2 C9 H9 124.8 . .
O4 C10 C9 106.2(10) . .
O4 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O4 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
N3 C11 C12 121.9(10) . .
N3 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C13 C12 C11 120.3(11) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 118.8(11) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 C13 118.6(11) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 N3 120.5(10) . .
C14 C15 C16 123.3(10) . .
N3 C15 C16 115.9(8) . .
C15 C16 N4 113.5(9) . .
C15 C16 H16A 108.9 . .
N4 C16 H16A 108.9 . .
C15 C16 H16B 108.9 . .
N4 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
N4 C17 C18 112.9(9) . .
N4 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
N4 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O5 C18 C17 106.5(8) . .
O5 C18 H18A 110.4 . .
C17 C18 H18A 110.4 . .
O5 C18 H18B 110.4 . .
C17 C18 H18B 110.4 . .
H18A C18 H18B 108.6 . .
C20 C19 N4 111.8(8) . .
C20 C19 H19A 109.3 . .
N4 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
N4 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
O6 C20 C19 107.2(8) . .
O6 C20 H20A 110.3 . .
C19 C20 H20A 110.3 . .
O6 C20 H20B 110.3 . .
C19 C20 H20B 110.3 . .
H20A C20 H20B 108.5 . .
O8 C21 O7 123.0(9) . .
O8 C21 C22 116.3(10) . .
O7 C21 C22 120.7(10) . .
C23 C22 C21 115.5(13) . .
C23 C22 H22A 108.4 . .
C21 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O10 C24 O9 126.8(9) . .
O10 C24 C25 113.8(11) . .
O9 C24 C25 119.4(12) . .
C26 C25 C24 116.2(13) . .
C26 C25 H25A 108.2 . .
C24 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
C24 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O12 C27 O11 126.0(10) . .
O12 C27 C28 120.9(13) . .
O11 C27 C28 113.1(13) . .
C27 C28 C29 117(3) . .
C27 C28 C29' 114(2) . .
C29 C28 C29' 127(3) . .
C27 C28 H28A 108.0 . .
C29 C28 H28A 108.0 . .
C29' C28 H28A 65.5 . .
C27 C28 H28B 108.0 . .
C29 C28 H28B 108.0 . .
C29' C28 H28B 42.3 . .
H28A C28 H28B 107.2 . .
C27 C28 H28C 106.0 . .
C29 C28 H28C 42.1 . .
C29' C28 H28C 111.7 . .
H28A C28 H28C 143.4 . .
H28B C28 H28C 74.3 . .
C27 C28 H28D 109.9 . .
C29 C28 H28D 65.3 . .
C29' C28 H28D 107.6 . .
H28A C28 H28D 47.5 . .
H28B C28 H28D 139.7 . .
H28C C28 H28D 107.3 . .
C28 C29 H28C 39.5 . .
C28 C29 H28D 38.6 . .
H28C C29 H28D 78.0 . .
C28 C29 H29A 109.5 . .
H28C C29 H29A 122.8 . .
H28D C29 H29A 91.3 . .
C28 C29 H29B 109.5 . .
H28C C29 H29B 124.9 . .
H28D C29 H29B 85.1 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H28C C29 H29C 70.0 . .
H28D C29 H29C 147.7 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29' H29D 109.5 . .
C28 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C28 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
O14 Cl1 O15 126.1(12) . .
O14 Cl1 O13 114.8(8) . .
O15 Cl1 O13 110.3(11) . .
O14 Cl1 O16 103.6(12) . .
O15 Cl1 O16 93.1(12) . .
O13 Cl1 O16 103.3(11) . .
Cl3B C30A Cl3A 38.0(7) . .
Cl3B C30A Cl2A 107.6(12) . .
Cl3A C30A Cl2A 113.8(12) . .
Cl3B C30A H30A 139.4 . .
Cl3A C30A H30A 108.8 . .
Cl2A C30A H30A 108.8 . .
Cl3B C30A H30B 76.5 . .
Cl3A C30A H30B 108.8 . .
Cl2A C30A H30B 108.8 . .
H30A C30A H30B 107.7 . .
Cl3B C30A H30C 119.0 . .
Cl3A C30A H30C 134.3 . .
Cl2A C30A H30C 111.3 . .
H30A C30A H30C 61.8 . .
H30B C30A H30C 47.6 . .
Cl3B C30A H30D 100.3 . .
Cl3A C30A H30D 62.7 . .
Cl2A C30A H30D 109.2 . .
H30A C30A H30D 50.5 . .
H30B C30A H30D 140.9 . .
H30C C30A H30D 108.6 . .
C30A Cl3A H30D 35.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.895(6) .
Mn1 O2 1.903(6) 4_556
Mn1 O3 1.927(6) .
Mn1 O7 1.978(7) .
Mn1 O10 2.051(7) 4_556
Mn1 O2 2.104(6) .
Mn1 Mn2 2.7773(19) 4_556
Mn1 Mn1 3.031(2) 4_556
Mn2 O1 1.878(6) 4_556
Mn2 O2 1.934(6) .
Mn2 O5 1.940(6) .
Mn2 O11 1.951(8) .
Mn2 O9 2.160(8) .
Mn2 O1 2.210(6) .
Mn2 Mn1 2.7772(19) 4_556
Mn2 Mn2 3.082(3) 4_556
Mn3 O1 2.170(6) .
Mn3 O12 2.177(9) .
Mn3 O4 2.192(8) .
Mn3 N1 2.255(9) .
Mn3 O3 2.323(7) .
Mn3 N2 2.394(9) .
Mn3 O5 2.453(6) .
Mn4 O8 2.188(7) .
Mn4 O2 2.198(6) .
Mn4 O6 2.241(7) .
Mn4 O5 2.261(7) .
Mn4 N3 2.266(8) .
Mn4 O3 2.382(6) .
Mn4 N4 2.386(8) .
O1 Mn2 1.878(6) 4_556
O2 Mn1 1.903(6) 4_556
O3 C8 1.448(11) .
O4 C10 1.444(16) .
O5 C18 1.444(11) .
O6 C20 1.463(13) .
O7 C21 1.272(11) .
O8 C21 1.251(12) .
O9 C24 1.251(13) .
O10 C24 1.225(13) .
O10 Mn1 2.051(7) 4_556
O11 C27 1.319(15) .
O12 C27 1.209(15) .
N1 C1 1.331(16) .
N1 C5 1.388(15) .
N2 C6 1.466(14) .
N2 C7 1.479(15) .
N2 C9 1.488(15) .
N3 C11 1.314(13) .
N3 C15 1.384(13) .
N4 C17 1.456(15) .
N4 C16 1.475(12) .
N4 C19 1.495(13) .
C1 C2 1.413(17) .
C1 H1 0.9500 .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 C4 1.37(2) .
C3 H3 0.9500 .
C4 C5 1.389(17) .
C4 H4 0.9500 .
C5 C6 1.385(17) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.498(15) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.471(19) .
C9 H9 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.379(13) .
C11 H11 0.9500 .
C12 C13 1.349(17) .
C12 H12 0.9500 .
C13 C14 1.423(19) .
C13 H13 0.9500 .
C14 C15 1.370(14) .
C14 H14 0.9500 .
C15 C16 1.464(16) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.543(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.475(15) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.470(16) .
C22 C23 1.44(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.507(14) .
C25 C26 1.44(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.522(17) .
C28 C29 1.54(2) .
C28 C29' 1.551(19) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 H28C 0.9899 .
C28 H28D 0.9902 .
C29 H28C 1.0446 .
C29 H28D 1.4425 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
Cl1 O14 1.321(10) .
Cl1 O15 1.409(16) .
Cl1 O13 1.425(10) .
Cl1 O16 1.497(15) .
C30A Cl3B 1.644(15) .
C30A Cl3A 1.674(16) .
C30A Cl2A 1.797(15) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C30A H30C 0.9903 .
C30A H30D 0.9896 .
Cl3A H30D 1.5040 .
O17A C31A 1.333(17) .
O18A C32A 1.469(19) .
O19A C33A 1.480(19) .
