#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:21:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349499.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_4349499
loop_
_publ_author_name
'Cirera, Jordi'
'Jiang, Yuan'
'Qin, Lei'
'Zheng, Yan-Zhen'
'Li, Guanghua'
'Wu, Gang'
'Ruiz, Eliseo'
_publ_section_title
;
 Ferromagnetism in polynuclear systems based on non-linear [MnII2MnIII]
 building blocks
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1272
_journal_paper_doi               10.1039/C6QI00189K
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C78 H108 Cl10 Mn6 N4 O16'
_chemical_formula_sum            'C78 H108 Cl10 Mn6 N4 O16'
_chemical_formula_weight         2041.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-27 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.121(4)
_cell_length_b                   12.396(3)
_cell_length_c                   20.085(4)
_cell_measurement_reflns_used    10624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.12
_cell_volume                     4732.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43019
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.3846
_exptl_absorpt_correction_T_min  0.2417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10624
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0731
_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)+(0.0801P)²+12.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                6867
_reflns_number_total             10624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00189k2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4732.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4349499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.40612(4) 1.08437(6) 0.76782(4) 0.0398(2) Uani 1 1 d . . .
Mn2 Mn 0.42875(5) 1.04358(8) 0.61285(4) 0.0536(3) Uani 1 1 d . . .
Mn3 Mn 0.46441(5) 1.03247(8) 0.91984(4) 0.0519(3) Uani 1 1 d . . .
Cl1 Cl 0.30166(8) 1.19890(13) 0.75910(9) 0.0601(4) Uani 1 1 d . . .
Cl2 Cl 0.38216(12) 0.92221(18) 0.52583(10) 0.0823(5) Uani 1 1 d U . .
Cl3 Cl 0.53720(7) 0.93012(12) 0.65784(8) 0.0529(4) Uani 1 1 d . . .
Cl4 Cl 0.55678(10) 1.11886(15) 1.00170(8) 0.0674(5) Uani 1 1 d . . .
Cl5 Cl 0.55968(7) 0.91537(12) 0.86835(7) 0.0495(3) Uani 1 1 d . . .
O1 O 0.37718(19) 0.9870(3) 0.69727(18) 0.0434(8) Uani 1 1 d . . .
O2 O 0.38975(19) 0.9844(3) 0.83671(18) 0.0454(9) Uani 1 1 d . . .
O3 O 0.45225(19) 1.1512(3) 0.69890(19) 0.0462(9) Uani 1 1 d . . .
O4 O 0.46760(19) 1.1458(3) 0.83865(19) 0.0458(9) Uani 1 1 d . . .
O5 O 0.4909(3) 1.1445(4) 0.5521(2) 0.0771(14) Uani 1 1 d . . .
H5 H 0.5356 1.1185 0.5469 0.093 Uiso 1 1 calc R . .
O6 O 0.3301(3) 1.1574(4) 0.6003(3) 0.0753(14) Uani 1 1 d . . .
H6A H 0.3357 1.2317 0.6047 0.090 Uiso 1 1 calc R . .
O7 O 0.3872(3) 1.1302(5) 0.9696(3) 0.0957(17) Uani 1 1 d U . .
H7A H 0.4005 1.1389 1.0152 0.115 Uiso 1 1 calc R A 1
O8 O 0.3923(5) 0.5179(8) 0.2365(5) 0.149(2) Uani 1 1 d U . .
N1 N 0.4403(2) 0.8091(4) 0.7628(3) 0.0491(11) Uani 1 1 d . . .
H1A H 0.4540 0.8444 0.7273 0.059 Uiso 1 1 calc R . .
H1B H 0.4634 0.8384 0.7999 0.059 Uiso 1 1 calc R . .
N2 N 0.5869(2) 1.1122(4) 0.7676(2) 0.0464(11) Uani 1 1 d . . .
H2A H 0.5753 1.0729 0.8024 0.056 Uiso 1 1 calc R . .
H2B H 0.5681 1.0791 0.7299 0.056 Uiso 1 1 calc R . .
C1 C 0.3610(3) 0.8286(5) 0.7645(3) 0.0499(14) Uani 1 1 d . . .
H1 H 0.3363 0.7592 0.7633 0.060 Uiso 1 1 calc R . .
C2 C 0.3349(3) 0.8938(5) 0.7028(3) 0.0498(13) Uani 1 1 d . . .
H2C H 0.3361 0.8494 0.6632 0.060 Uiso 1 1 calc R . .
H2D H 0.2866 0.9155 0.7055 0.060 Uiso 1 1 calc R . .
C3 C 0.3507(3) 0.8875(5) 0.8293(3) 0.0510(14) Uani 1 1 d . . .
H3A H 0.3011 0.9038 0.8299 0.061 Uiso 1 1 calc R . .
H3B H 0.3649 0.8405 0.8670 0.061 Uiso 1 1 calc R . .
C4 C 0.4625(3) 0.6931(5) 0.7588(3) 0.0573(15) Uani 1 1 d . . .
H4 H 0.5134 0.6904 0.7567 0.069 Uiso 1 1 calc R . .
C5 C 0.4263(4) 0.6322(5) 0.7001(4) 0.0633(17) Uani 1 1 d . . .
C6 C 0.4221(5) 0.6585(7) 0.6325(4) 0.082(2) Uani 1 1 d . . .
H6 H 0.4420 0.7219 0.6185 0.098 Uiso 1 1 calc R . .
C7 C 0.3874(5) 0.5883(8) 0.5864(5) 0.094(3) Uani 1 1 d U . .
H7 H 0.3834 0.6043 0.5409 0.113 Uiso 1 1 calc R . .
C8 C 0.3589(5) 0.4940(8) 0.6088(5) 0.096(3) Uani 1 1 d U . .
H8 H 0.3366 0.4469 0.5773 0.115 Uiso 1 1 calc R . .
C9 C 0.3622(4) 0.4667(6) 0.6758(5) 0.083(2) Uani 1 1 d . . .
H9 H 0.3428 0.4026 0.6894 0.100 Uiso 1 1 calc R . .
C10 C 0.3954(4) 0.5385(5) 0.7225(4) 0.0639(17) Uani 1 1 d . . .
C11 C 0.4073(4) 0.5357(5) 0.7956(4) 0.0661(18) Uani 1 1 d . . .
C12 C 0.3873(4) 0.4599(6) 0.8423(5) 0.085(3) Uani 1 1 d . . .
H12 H 0.3637 0.3970 0.8282 0.102 Uiso 1 1 calc R . .
C13 C 0.4037(5) 0.4814(7) 0.9091(5) 0.091(3) Uani 1 1 d . . .
H13 H 0.3901 0.4325 0.9403 0.109 Uiso 1 1 calc R . .
C14 C 0.4394(5) 0.5722(8) 0.9314(5) 0.089(3) Uani 1 1 d . . .
H14 H 0.4492 0.5843 0.9772 0.107 Uiso 1 1 calc R . .
C15 C 0.4611(4) 0.6466(6) 0.8861(4) 0.0721(19) Uani 1 1 d . . .
H15 H 0.4861 0.7080 0.9009 0.087 Uiso 1 1 calc R . .
C16 C 0.4447(4) 0.6267(5) 0.8185(4) 0.0608(16) Uani 1 1 d . . .
C17 C 0.5527(3) 1.2221(4) 0.7707(3) 0.0469(13) Uani 1 1 d . . .
H17 H 0.5891 1.2779 0.7714 0.056 Uiso 1 1 calc R . .
C18 C 0.5009(3) 1.2363(5) 0.7075(3) 0.0504(14) Uani 1 1 d . . .
H18A H 0.4758 1.3038 0.7104 0.060 Uiso 1 1 calc R . .
H18B H 0.5270 1.2401 0.6688 0.060 Uiso 1 1 calc R . .
C19 C 0.5167(3) 1.2308(5) 0.8341(3) 0.0493(13) Uani 1 1 d . . .
H19A H 0.5518 1.2285 0.8727 0.059 Uiso 1 1 calc R . .
H19B H 0.4924 1.2995 0.8345 0.059 Uiso 1 1 calc R . .
C20 C 0.6647(3) 1.1103(5) 0.7687(3) 0.0519(14) Uani 1 1 d . . .
H20 H 0.6800 1.0352 0.7654 0.062 Uiso 1 1 calc R . .
C21 C 0.6918(3) 1.1744(5) 0.7128(3) 0.0536(15) Uani 1 1 d . . .
C22 C 0.6754(3) 1.1658(6) 0.6446(4) 0.0658(18) Uani 1 1 d . . .
H22 H 0.6409 1.1180 0.6267 0.079 Uiso 1 1 calc R . .
C23 C 0.7114(5) 1.2298(7) 0.6030(4) 0.084(2) Uani 1 1 d . . .
H23 H 0.7000 1.2260 0.5568 0.101 Uiso 1 1 calc R . .
C24 C 0.7643(5) 1.2998(7) 0.6296(5) 0.091(3) Uani 1 1 d . . .
H24 H 0.7883 1.3418 0.6011 0.109 Uiso 1 1 calc R . .
C25 C 0.7816(4) 1.3070(6) 0.6990(4) 0.078(2) Uani 1 1 d . . .
H25 H 0.8176 1.3523 0.7169 0.094 Uiso 1 1 calc R . .
C26 C 0.7442(3) 1.2459(5) 0.7405(4) 0.0607(17) Uani 1 1 d . . .
C27 C 0.7506(3) 1.2376(6) 0.8136(4) 0.0650(18) Uani 1 1 d . . .
C28 C 0.7940(5) 1.2903(7) 0.8629(4) 0.081(2) Uani 1 1 d U . .
H28 H 0.8268 1.3410 0.8520 0.098 Uiso 1 1 calc R . .
C29 C 0.7870(5) 1.2654(8) 0.9277(5) 0.101(3) Uani 1 1 d U . .
H29 H 0.8150 1.3024 0.9610 0.121 Uiso 1 1 calc R . .
C30 C 0.7425(5) 1.1910(8) 0.9466(5) 0.094(3) Uani 1 1 d U . .
H30 H 0.7402 1.1767 0.9918 0.112 Uiso 1 1 calc R . .
C31 C 0.6994(4) 1.1349(7) 0.8974(4) 0.076(2) Uani 1 1 d . . .
H31 H 0.6687 1.0817 0.9092 0.092 Uiso 1 1 calc R . .
C32 C 0.7032(3) 1.1599(5) 0.8312(3) 0.0561(15) Uani 1 1 d . . .
C33 C 0.4732(6) 1.2424(8) 0.5199(5) 0.106(3) Uani 1 1 d U . .
H33A H 0.4518 1.2286 0.4753 0.158 Uiso 1 1 calc R . .
H33B H 0.5150 1.2848 0.5181 0.158 Uiso 1 1 calc R . .
H33C H 0.4408 1.2810 0.5444 0.158 Uiso 1 1 calc R . .
C34 C 0.2599(5) 1.1111(8) 0.5857(5) 0.099(3) Uani 1 1 d U . .
H34A H 0.2608 1.0563 0.5520 0.149 Uiso 1 1 calc R . .
H34B H 0.2273 1.1667 0.5698 0.149 Uiso 1 1 calc R . .
H34C H 0.2454 1.0798 0.6257 0.149 Uiso 1 1 calc R . .
C35 C 0.3262(14) 1.179(2) 0.9492(14) 0.127(6) Uani 0.50 1 d PU B 1
H35A H 0.2996 1.1357 0.9160 0.191 Uiso 0.50 1 calc PR B 1
H35B H 0.3355 1.2483 0.9303 0.191 Uiso 0.50 1 calc PR B 1
H35C H 0.2998 1.1891 0.9868 0.191 Uiso 0.50 1 calc PR B 1
C35' C 0.3095(14) 1.114(2) 0.9521(14) 0.127(6) Uani 0.50 1 d PU B 2
H35D H 0.2868 1.1832 0.9467 0.191 Uiso 0.50 1 calc PR B 2
H35E H 0.2908 1.0749 0.9873 0.191 Uiso 0.50 1 calc PR B 2
H35F H 0.3014 1.0743 0.9110 0.191 Uiso 0.50 1 calc PR B 2
C36 C 0.3767(8) 0.4753(12) 0.2960(7) 0.149(2) Uani 1 1 d U . .
H36A H 0.3888 0.3993 0.2962 0.179 Uiso 1 1 calc R . .
H36B H 0.3261 0.4797 0.2966 0.179 Uiso 1 1 calc R . .
C37 C 0.4084(8) 0.5206(12) 0.3566(7) 0.149(2) Uani 1 1 d U . .
H37A H 0.4584 0.5098 0.3599 0.224 Uiso 1 1 calc R . .
H37B H 0.3899 0.4861 0.3938 0.224 Uiso 1 1 calc R . .
H37C H 0.3984 0.5964 0.3573 0.224 Uiso 1 1 calc R . .
C38 C 0.3549(8) 0.4822(12) 0.1775(7) 0.149(2) Uani 1 1 d U . .
H38A H 0.3053 0.4944 0.1809 0.179 Uiso 1 1 calc R . .
H38B H 0.3616 0.4049 0.1746 0.179 Uiso 1 1 calc R . .
C39 C 0.3711(8) 0.5285(11) 0.1162(7) 0.149(2) Uani 1 1 d U . .
H39A H 0.3561 0.6025 0.1140 0.224 Uiso 1 1 calc R . .
H39B H 0.3472 0.4893 0.0793 0.224 Uiso 1 1 calc R . .
H39C H 0.4210 0.5251 0.1140 0.224 Uiso 1 1 calc R . .
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 O4 156.78(17) . .
O1 Mn1 O2 94.04(16) . .
O4 Mn1 O2 81.65(16) . .
O1 Mn1 O3 81.64(16) . .
O4 Mn1 O3 94.13(16) . .
O2 Mn1 O3 158.80(17) . .
O1 Mn1 Cl1 98.44(13) . .
O4 Mn1 Cl1 104.76(13) . .
O2 Mn1 Cl1 103.43(13) . .
O3 Mn1 Cl1 97.75(13) . .
O1 Mn1 Mn3 128.87(12) . .
O4 Mn1 Mn3 40.93(12) . .
O2 Mn1 Mn3 41.00(12) . .
O3 Mn1 Mn3 129.69(12) . .
Cl1 Mn1 Mn3 112.49(6) . .
O1 Mn1 Mn2 40.47(11) . .
O4 Mn1 Mn2 130.29(12) . .
O2 Mn1 Mn2 130.30(12) . .
O3 Mn1 Mn2 41.23(12) . .
Cl1 Mn1 Mn2 102.51(6) . .
Mn3 Mn1 Mn2 145.00(4) . .
O1 Mn2 O5 160.45(18) . .
O1 Mn2 O3 69.62(14) . .
O5 Mn2 O3 90.86(17) . .
O1 Mn2 O6 81.35(16) . .
O5 Mn2 O6 94.33(19) . .
O3 Mn2 O6 79.14(17) . .
O1 Mn2 Cl2 101.66(12) . .
O5 Mn2 Cl2 97.65(15) . .
O3 Mn2 Cl2 169.46(12) . .
O6 Mn2 Cl2 93.95(15) . .
O1 Mn2 Cl3 88.08(11) . .
O5 Mn2 Cl3 92.42(16) . .
O3 Mn2 Cl3 88.15(11) . .
O6 Mn2 Cl3 165.68(14) . .
Cl2 Mn2 Cl3 97.66(8) . .
O1 Mn2 Mn1 34.60(10) . .
O5 Mn2 Mn1 125.91(15) . .
O3 Mn2 Mn1 35.07(10) . .
O6 Mn2 Mn1 79.54(13) . .
Cl2 Mn2 Mn1 136.16(6) . .
Cl3 Mn2 Mn1 86.27(5) . .
O4 Mn3 O2 70.50(14) . .
O4 Mn3 O7 93.42(19) . .
O2 Mn3 O7 94.7(2) . .
O4 Mn3 Cl4 168.58(11) . 3_677
O2 Mn3 Cl4 98.09(11) . 3_677
O7 Mn3 Cl4 87.97(17) . 3_677
O4 Mn3 Cl4 98.10(11) . .
O2 Mn3 Cl4 168.60(11) . .
O7 Mn3 Cl4 85.86(18) . .
Cl4 Mn3 Cl4 93.31(6) 3_677 .
O4 Mn3 Cl5 89.10(11) . .
O2 Mn3 Cl5 88.36(11) . .
O7 Mn3 Cl5 176.53(17) . .
Cl4 Mn3 Cl5 90.03(7) 3_677 .
Cl4 Mn3 Cl5 91.43(6) . .
O4 Mn3 Mn1 35.28(10) . .
O2 Mn3 Mn1 35.45(10) . .
O7 Mn3 Mn1 98.04(17) . .
Cl4 Mn3 Mn1 133.30(6) 3_677 .
Cl4 Mn3 Mn1 133.18(6) . .
Cl5 Mn3 Mn1 85.40(5) . .
Mn3 Cl4 Mn3 86.69(6) 3_677 .
C2 O1 Mn1 125.5(3) . .
C2 O1 Mn2 129.4(3) . .
Mn1 O1 Mn2 104.93(16) . .
C3 O2 Mn1 127.0(3) . .
C3 O2 Mn3 127.8(3) . .
Mn1 O2 Mn3 103.55(17) . .
C18 O3 Mn1 126.0(4) . .
C18 O3 Mn2 129.1(3) . .
Mn1 O3 Mn2 103.70(16) . .
C19 O4 Mn1 127.4(3) . .
C19 O4 Mn3 127.2(3) . .
Mn1 O4 Mn3 103.79(17) . .
C33 O5 Mn2 129.4(6) . .
C33 O5 H5 115.3 . .
Mn2 O5 H5 115.3 . .
C34 O6 Mn2 119.7(5) . .
C34 O6 H6A 120.1 . .
Mn2 O6 H6A 120.1 . .
C35 O7 C35' 35.1(13) . .
C35 O7 Mn3 135.0(13) . .
C35' O7 Mn3 120.6(11) . .
C35 O7 H7A 112.5 . .
C35' O7 H7A 113.8 . .
Mn3 O7 H7A 112.5 . .
C36 O8 C38 118.9(12) . .
C4 N1 C1 115.8(5) . .
C4 N1 H1A 108.3 . .
C1 N1 H1A 108.3 . .
C4 N1 H1B 108.3 . .
C1 N1 H1B 108.3 . .
H1A N1 H1B 107.4 . .
C20 N2 C17 116.7(4) . .
C20 N2 H2A 108.1 . .
C17 N2 H2A 108.1 . .
C20 N2 H2B 108.1 . .
C17 N2 H2B 108.1 . .
H2A N2 H2B 107.3 . .
C2 C1 C3 112.3(5) . .
C2 C1 N1 107.6(5) . .
C3 C1 N1 108.2(5) . .
C2 C1 H1 109.5 . .
C3 C1 H1 109.5 . .
N1 C1 H1 109.5 . .
O1 C2 C1 111.0(4) . .
O1 C2 H2C 109.4 . .
C1 C2 H2C 109.4 . .
O1 C2 H2D 109.4 . .
C1 C2 H2D 109.4 . .
H2C C2 H2D 108.0 . .
O2 C3 C1 112.4(4) . .
O2 C3 H3A 109.1 . .
C1 C3 H3A 109.1 . .
O2 C3 H3B 109.1 . .
C1 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
N1 C4 C5 114.4(5) . .
N1 C4 C16 112.7(5) . .
C5 C4 C16 102.9(5) . .
N1 C4 H4 108.8 . .
C5 C4 H4 108.8 . .
C16 C4 H4 108.8 . .
C6 C5 C10 121.8(7) . .
C6 C5 C4 128.4(7) . .
C10 C5 C4 109.8(6) . .
C7 C6 C5 118.5(8) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C8 C7 C6 119.4(9) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C9 C8 C7 123.0(9) . .
C9 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
C8 C9 C10 117.8(8) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
C9 C10 C5 119.5(7) . .
C9 C10 C11 132.0(7) . .
C5 C10 C11 108.5(6) . .
C16 C11 C12 119.3(8) . .
C16 C11 C10 109.4(6) . .
C12 C11 C10 131.3(7) . .
C13 C12 C11 118.1(8) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C14 C13 C12 122.4(8) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C15 120.3(9) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 118.2(8) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C11 121.6(7) . .
C15 C16 C4 129.1(6) . .
C11 C16 C4 109.2(6) . .
C19 C17 N2 109.6(5) . .
C19 C17 C18 112.1(5) . .
N2 C17 C18 108.1(5) . .
C19 C17 H17 109.0 . .
N2 C17 H17 109.0 . .
C18 C17 H17 109.0 . .
O3 C18 C17 112.1(5) . .
O3 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
O3 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
O4 C19 C17 111.4(5) . .
O4 C19 H19A 109.3 . .
C17 C19 H19A 109.3 . .
O4 C19 H19B 109.3 . .
C17 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
N2 C20 C21 113.8(5) . .
N2 C20 C32 113.6(5) . .
C21 C20 C32 103.1(5) . .
N2 C20 H20 108.7 . .
C21 C20 H20 108.7 . .
C32 C20 H20 108.7 . .
C22 C21 C26 121.1(6) . .
C22 C21 C20 129.8(6) . .
C26 C21 C20 108.9(6) . .
C21 C22 C23 118.8(7) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C22 C23 C24 120.8(8) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C25 120.3(7) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 118.9(7) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C21 120.0(7) . .
C25 C26 C27 130.6(7) . .
C21 C26 C27 109.3(6) . .
C28 C27 C32 120.1(7) . .
C28 C27 C26 131.4(7) . .
C32 C27 C26 108.4(6) . .
C29 C28 C27 117.6(9) . .
C29 C28 H28 121.2 . .
C27 C28 H28 121.2 . .
C30 C29 C28 124.2(10) . .
C30 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
C29 C30 C31 118.9(9) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C32 C31 C30 118.8(8) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C27 120.4(6) . .
C31 C32 C20 129.6(6) . .
C27 C32 C20 110.0(6) . .
O5 C33 H33A 109.5 . .
O5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O6 C34 H34A 109.5 . .
O6 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O6 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O7 C35 H35A 109.5 . .
O7 C35 H35B 109.5 . .
O7 C35 H35C 109.5 . .
O7 C35' H35D 109.5 . .
O7 C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
O7 C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
O8 C36 C37 119.0(13) . .
O8 C36 H36A 107.6 . .
C37 C36 H36A 107.6 . .
O8 C36 H36B 107.6 . .
C37 C36 H36B 107.6 . .
H36A C36 H36B 107.0 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O8 C38 C39 118.1(13) . .
O8 C38 H38A 107.8 . .
C39 C38 H38A 107.8 . .
O8 C38 H38B 107.8 . .
C39 C38 H38B 107.8 . .
H38A C38 H38B 107.1 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.897(4) .
Mn1 O4 1.903(4) .
Mn1 O2 1.909(4) .
Mn1 O3 1.909(4) .
Mn1 Cl1 2.4411(16) .
Mn1 Mn3 3.1996(14) .
Mn1 Mn2 3.2288(14) .
Mn2 O1 2.169(4) .
Mn2 O5 2.186(5) .
Mn2 O3 2.191(4) .
Mn2 O6 2.347(5) .
Mn2 Cl2 2.403(2) .
Mn2 Cl3 2.5857(19) .
Mn3 O4 2.158(4) .
Mn3 O2 2.159(4) .
Mn3 O7 2.228(6) .
Mn3 Cl4 2.511(2) 3_677
Mn3 Cl4 2.517(2) .
Mn3 Cl5 2.6279(17) .
Cl4 Mn3 2.511(2) 3_677
O1 C2 1.421(6) .
O2 C3 1.413(7) .
O3 C18 1.405(7) .
O4 C19 1.421(7) .
O5 C33 1.399(11) .
O5 H5 0.9300 .
O6 C34 1.461(11) .
O6 H6A 0.9300 .
O7 C35 1.34(3) .
O7 C35' 1.50(3) .
O7 H7A 0.9300 .
O8 C36 1.368(15) .
O8 C38 1.389(15) .
N1 C4 1.503(7) .
N1 C1 1.539(7) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C20 1.487(7) .
N2 C17 1.516(7) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C1 C2 1.517(8) .
C1 C3 1.524(8) .
C1 H1 0.9800 .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.504(10) .
C4 C16 1.523(9) .
C4 H4 0.9800 .
C5 C6 1.390(10) .
C5 C10 1.399(10) .
C6 C7 1.386(12) .
C6 H6 0.9300 .
C7 C8 1.385(13) .
C7 H7 0.9300 .
C8 C9 1.384(12) .
C8 H8 0.9300 .
C9 C10 1.394(10) .
C9 H9 0.9300 .
C10 C11 1.463(10) .
C11 C16 1.387(10) .
C11 C12 1.409(11) .
C12 C13 1.370(13) .
C12 H12 0.9300 .
C13 C14 1.366(13) .
C13 H13 0.9300 .
C14 C15 1.390(11) .
C14 H14 0.9300 .
C15 C16 1.381(10) .
C15 H15 0.9300 .
C17 C19 1.515(8) .
C17 C18 1.532(8) .
C17 H17 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.512(9) .
C20 C32 1.516(9) .
C20 H20 0.9800 .
C21 C22 1.376(9) .
C21 C26 1.407(9) .
C22 C23 1.386(10) .
C22 H22 0.9300 .
C23 C24 1.395(12) .
C23 H23 0.9300 .
C24 C25 1.399(12) .
C24 H24 0.9300 .
C25 C26 1.382(10) .
C25 H25 0.9300 .
C26 C27 1.465(10) .
C27 C28 1.383(10) .
C27 C32 1.394(9) .
C28 C29 1.359(12) .
C28 H28 0.9300 .
C29 C30 1.339(13) .
C29 H29 0.9300 .
C30 C31 1.402(12) .
C30 H30 0.9300 .
C31 C32 1.374(10) .
C31 H31 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C35' H35D 0.9600 .
C35' H35E 0.9600 .
C35' H35F 0.9600 .
C36 C37 1.415(16) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.422(16) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 Cl2 0.93 2.32 3.139(6) 147.4 3_676
O7 H7A Cl5 0.93 2.47 3.350(7) 157.4 3_677
N1 H1A O1 0.90 2.34 2.776(6) 110.1 .
N1 H1A Cl3 0.90 2.47 3.314(5) 156.8 .
N1 H1B Cl5 0.90 2.37 3.223(5) 157.1 .
N2 H2A Cl5 0.90 2.40 3.248(5) 158.0 .
N2 H2B Cl3 0.90 2.38 3.225(5) 156.1 .
