#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031889.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_7031889
loop_
_publ_author_name
'Deville, Claire'
'Granelli, Matteo'
'Downward, Alan M.'
'Besnard, Céline'
'Guenée, Laure'
'Williams, Alan F.'
_publ_section_title
;
 Helicity inversion and redox chemistry of chiral manganese(ii) cubanes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12917
_journal_paper_doi               10.1039/c4dt01590h
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C68 H60 Mn4 N18 O6, 2(C4 H10 O), 4(Cl O4), C2 H3 N'
_chemical_formula_sum            'C78 H83 Cl4 Mn4 N19 O24'
_chemical_formula_weight         2032.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 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                 101.031(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.259(2)
_cell_length_b                   17.5767(10)
_cell_length_c                   11.3099(9)
_cell_measurement_reflns_used    18335
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      1.395
_cell_volume                     4733.4(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELX_ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       φ
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22990
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.90088
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                8991
_reflns_number_total             10030
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031635
_cod_data_source_file            c4dt01590h2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7031889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.5000 0.99030(5) 1.0000 0.0262(2) Uani 1 2 d S . .
Mn2 Mn 0.5000 1.17801(5) 1.0000 0.0265(2) Uani 1 2 d S . .
Mn3 Mn 0.37774(3) 1.09723(4) 0.92954(6) 0.02877(17) Uani 1 1 d . . .
O1A O 0.43016(14) 0.9956(2) 0.8928(3) 0.0307(7) Uani 1 1 d . . .
N1A N 0.5095(2) 0.7942(3) 0.7882(5) 0.0441(10) Uani 1 1 d . . .
H1A H 0.4912 0.7586 0.7420 0.053 Uiso 1 1 calc R . .
N2A N 0.52544(18) 0.9021(2) 0.8887(4) 0.0327(8) Uani 1 1 d . . .
N3A N 0.31642(19) 0.9380(2) 0.6563(4) 0.0336(9) Uani 1 1 d . . .
H3A H 0.3243 0.8968 0.6187 0.040 Uiso 1 1 calc R . .
N4A N 0.32804(17) 1.0375(2) 0.7804(4) 0.0319(8) Uani 1 1 d . . .
C1A C 0.6604(3) 0.7569(4) 0.9024(7) 0.0589(17) Uani 1 1 d . . .
H1AA H 0.6897 0.7204 0.9084 0.071 Uiso 1 1 calc R . .
C2A C 0.6077(3) 0.7386(4) 0.8382(7) 0.0567(16) Uani 1 1 d . . .
H2A H 0.6003 0.6919 0.7958 0.068 Uiso 1 1 calc R . .
C3A C 0.5665(3) 0.7929(3) 0.8397(5) 0.0437(12) Uani 1 1 d . . .
C4A C 0.4875(2) 0.8591(3) 0.8213(5) 0.0356(10) Uani 1 1 d . . .
C5A C 0.5763(2) 0.8611(3) 0.9005(5) 0.0357(11) Uani 1 1 d . . .
C6A C 0.6310(2) 0.8807(4) 0.9583(5) 0.0462(13) Uani 1 1 d . . .
H6A H 0.6393 0.9288 0.9957 0.055 Uiso 1 1 calc R . .
C7A C 0.6718(3) 0.8268(4) 0.9582(6) 0.0523(15) Uani 1 1 d . . .
H7A H 0.7091 0.8378 0.9977 0.063 Uiso 1 1 calc R . .
C8A C 0.4256(2) 0.8769(3) 0.7809(5) 0.0382(11) Uani 1 1 d . . .
H8AA H 0.4126 0.8565 0.6987 0.046 Uiso 1 1 calc R . .
H8AB H 0.4041 0.8510 0.8353 0.046 Uiso 1 1 calc R . .
C9A C 0.4139(2) 0.9598(3) 0.7809(4) 0.0313(9) Uani 1 1 d . . .
H9A H 0.4347 0.9845 0.7229 0.038 Uiso 1 1 calc R . .
C10A C 0.3519(2) 0.9776(3) 0.7403(4) 0.0316(9) Uani 1 1 d . . .
C11A C 0.2648(2) 0.9752(3) 0.6407(4) 0.0328(10) Uani 1 1 d . . .
C12A C 0.2135(2) 0.9597(3) 0.5637(5) 0.0389(11) Uani 1 1 d . . .
H12A H 0.2087 0.9170 0.5113 0.047 Uiso 1 1 calc R . .
C13A C 0.1707(2) 1.0101(3) 0.5688(5) 0.0445(13) Uani 1 1 d . . .
H13A H 0.1352 1.0020 0.5182 0.053 Uiso 1 1 calc R . .
C14A C 0.1778(2) 1.0725(3) 0.6456(5) 0.0436(12) Uani 1 1 d . . .
H14A H 0.1468 1.1054 0.6470 0.052 Uiso 1 1 calc R . .
C15A C 0.2283(2) 1.0877(3) 0.7195(4) 0.0386(10) Uani 1 1 d . . .
H15A H 0.2331 1.1314 0.7698 0.046 Uiso 1 1 calc R . .
C16A C 0.2725(2) 1.0369(3) 0.7184(4) 0.0341(10) Uani 1 1 d . . .
O1B O 0.46398(13) 1.0818(2) 1.0778(3) 0.0314(7) Uani 1 1 d . . .
N1B N 0.46388(19) 1.2436(3) 1.1206(4) 0.0351(9) Uani 1 1 d . . .
N2B N 0.4241(2) 1.2615(3) 1.2784(4) 0.0447(11) Uani 1 1 d . . .
H2B H 0.4139 1.2530 1.3479 0.054 Uiso 1 1 calc R . .
N3B N 0.37187(18) 1.0572(3) 1.2960(4) 0.0368(9) Uani 1 1 d . . .
H3B H 0.3911 1.0511 1.3696 0.044 Uiso 1 1 calc R . .
N4B N 0.35399(16) 1.0754(2) 1.0996(3) 0.0314(8) Uani 1 1 d . . .
C1B C 0.3692(6) 1.4389(6) 1.1201(9) 0.108(4) Uani 1 1 d . . .
H1B H 0.3465 1.4827 1.1229 0.129 Uiso 1 1 calc R . .
C2B C 0.3754(4) 1.3865(5) 1.2133(8) 0.085(3) Uani 1 1 d . . .
H2BA H 0.3578 1.3934 1.2807 0.102 Uiso 1 1 calc R . .
C3B C 0.4085(3) 1.3237(4) 1.2032(6) 0.0532(15) Uani 1 1 d . . .
C4B C 0.4574(2) 1.2167(3) 1.2256(4) 0.0354(10) Uani 1 1 d . . .
C5B C 0.4337(3) 1.3115(3) 1.1029(5) 0.0414(12) Uani 1 1 d . . .
C6B C 0.4269(4) 1.3640(4) 1.0102(6) 0.066(2) Uani 1 1 d . . .
H6B H 0.4431 1.3562 0.9410 0.079 Uiso 1 1 calc R . .
C7B C 0.3957(6) 1.4283(6) 1.0222(8) 0.101(4) Uani 1 1 d . . .
H7B H 0.3922 1.4665 0.9618 0.121 Uiso 1 1 calc R . .
C8B C 0.4809(2) 1.1429(3) 1.2787(4) 0.0343(10) Uani 1 1 d . . .
H8BA H 0.4721 1.1369 1.3602 0.041 Uiso 1 1 calc R . .
H8BB H 0.5222 1.1431 1.2866 0.041 Uiso 1 1 calc R . .
C9B C 0.45561(19) 1.0748(3) 1.1979(4) 0.0318(9) Uani 1 1 d . . .
H9B H 0.4742 1.0269 1.2329 0.038 Uiso 1 1 calc R . .
C10B C 0.3939(2) 1.0687(3) 1.1967(4) 0.0316(10) Uani 1 1 d . . .
C11B C 0.3141(2) 1.0564(3) 1.2627(5) 0.0355(10) Uani 1 1 d . . .
C12B C 0.2715(3) 1.0483(4) 1.3282(5) 0.0451(13) Uani 1 1 d . . .
H12B H 0.2796 1.0408 1.4130 0.054 Uiso 1 1 calc R . .
C13B C 0.2170(2) 1.0514(4) 1.2650(6) 0.0463(13) Uani 1 1 d . . .
H13B H 0.1869 1.0455 1.3070 0.056 Uiso 1 1 calc R . .
C14B C 0.2051(2) 1.0630(4) 1.1411(6) 0.0488(14) Uani 1 1 d . . .
H14B H 0.1671 1.0649 1.1005 0.059 Uiso 1 1 calc R . .
C15B C 0.2482(2) 1.0720(3) 1.0740(5) 0.0434(12) Uani 1 1 d . . .
H15B H 0.2400 1.0800 0.9893 0.052 Uiso 1 1 calc R . .
C16B C 0.3028(2) 1.0685(3) 1.1375(5) 0.0347(10) Uani 1 1 d . . .
O13 O 0.43335(15) 1.1752(2) 0.8879(3) 0.0313(7) Uani 1 1 d . . .
H13 H 0.4297 1.2151 0.8433 0.038 Uiso 1 1 d . . .
Cl1 Cl 1.0000 0.47160(9) 0.5000 0.0359(4) Uani 1 2 d S . .
O1P O 1.0147(2) 0.4260(3) 0.6053(4) 0.0516(11) Uani 1 1 d . . .
O2P O 0.95310(18) 0.5190(3) 0.5121(4) 0.0474(9) Uani 1 1 d . . .
Cl2D Cl 0.88817(19) 0.7713(3) 0.5803(4) 0.0503(5) Uiso 0.377(4) 1 d PD A 1
O3D O 0.9193(7) 0.7839(11) 0.6995(11) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O4D O 0.9189(7) 0.7182(9) 0.5236(15) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O5D O 0.8292(5) 0.7659(9) 0.5816(15) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O6D O 0.8936(7) 0.8353(8) 0.5026(14) 0.078(2) Uiso 0.377(4) 1 d PD A 1
Cl2E Cl 0.87573(11) 0.73755(18) 0.5723(2) 0.0503(5) Uiso 0.623(4) 1 d PD A 2
O3E O 0.9089(6) 0.7667(8) 0.6862(10) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O4E O 0.9031(5) 0.6874(7) 0.5079(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O5E O 0.8277(5) 0.6976(7) 0.5998(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O6E O 0.8566(5) 0.7999(7) 0.4958(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
Cl3 Cl 0.5000 0.6615(3) 0.5000 0.1077(12) Uiso 1 2 d SD . .
O7PA O 0.4573(8) 0.6047(12) 0.4638(19) 0.120(3) Uiso 0.50 1 d PD B -1
O7PB O 0.5374(8) 0.6263(11) 0.595(2) 0.120(3) Uiso 0.50 1 d PD B -1
O8PA O 0.5344(8) 0.6776(12) 0.3944(16) 0.120(3) Uiso 0.50 1 d PD B -1
O8PB O 0.4733(8) 0.7246(11) 0.5477(19) 0.120(3) Uiso 0.50 1 d PD B -1
O1S O 0.8166(2) 0.2985(2) 0.5506(4) 0.0528(11) Uani 1 1 d . . .
C1S C 0.8384(4) 0.2846(5) 0.4457(7) 0.0659(19) Uani 1 1 d . . .
H1SA H 0.8101 0.2580 0.3852 0.079 Uiso 1 1 calc R . .
H1SB H 0.8722 0.2520 0.4652 0.079 Uiso 1 1 calc R . .
C2S C 0.8533(4) 0.3589(5) 0.3966(8) 0.070(2) Uani 1 1 d . . .
H2SA H 0.8718 0.3499 0.3281 0.106 Uiso 1 1 calc R . .
H2SB H 0.8788 0.3868 0.4594 0.106 Uiso 1 1 calc R . .
H2SC H 0.8191 0.3888 0.3701 0.106 Uiso 1 1 calc R . .
C3S C 0.7973(4) 0.2320(4) 0.6003(7) 0.0632(18) Uani 1 1 d . . .
H3SA H 0.8290 0.1967 0.6279 0.076 Uiso 1 1 calc R . .
H3SB H 0.7690 0.2057 0.5394 0.076 Uiso 1 1 calc R . .
C4S C 0.7716(4) 0.2570(5) 0.7053(8) 0.073(2) Uani 1 1 d . . .
H4SA H 0.7623 0.2122 0.7491 0.110 Uiso 1 1 calc R . .
H4SB H 0.7373 0.2862 0.6755 0.110 Uiso 1 1 calc R . .
H4SC H 0.7984 0.2890 0.7594 0.110 Uiso 1 1 calc R . .
N1S N 0.3172(2) 1.2055(3) 0.8987(5) 0.0426(10) Uani 1 1 d . . .
C5S C 0.2931(4) 1.3371(5) 0.8010(11) 0.085(3) Uani 1 1 d . . .
H5SA H 0.3270 1.3685 0.8105 0.128 Uiso 1 1 calc R . .
H5SB H 0.2652 1.3624 0.8395 0.128 Uiso 1 1 calc R . .
H5SC H 0.2777 1.3301 0.7150 0.128 Uiso 1 1 calc R . .
C6S C 0.3070(3) 1.2637(4) 0.8568(6) 0.0484(14) Uani 1 1 d . . .
N2S N 0.5802(11) 0.4576(13) 0.258(2) 0.116(6) Uiso 0.50 1 d P C -2
C7S C 0.5527(9) 0.4552(12) 0.3115(19) 0.081(5) Uiso 0.50 1 d P C -2
C8S C 0.5268(13) 0.4252(17) 0.399(3) 0.119(8) Uiso 0.50 1 d P C -2
H8SA H 0.5153 0.3728 0.3777 0.178 Uiso 0.50 1 calc PR C -2
H8SB H 0.4937 0.4558 0.4050 0.178 Uiso 0.50 1 calc PR C -2
H8SC H 0.5531 0.4257 0.4765 0.178 Uiso 0.50 1 calc PR C -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'
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
O1A Mn1 O1A 174.4(2) 2_657 .
O1A Mn1 O1B 80.64(13) 2_657 2_657
O1A Mn1 O1B 95.02(14) . 2_657
O1A Mn1 O1B 95.02(14) 2_657 .
O1A Mn1 O1B 80.64(13) . .
O1B Mn1 O1B 80.14(18) 2_657 .
O1A Mn1 N2A 95.05(16) 2_657 .
O1A Mn1 N2A 88.99(15) . .
O1B Mn1 N2A 96.74(14) 2_657 .
O1B Mn1 N2A 168.82(14) . .
O1A Mn1 N2A 88.99(15) 2_657 2_657
O1A Mn1 N2A 95.05(16) . 2_657
O1B Mn1 N2A 168.82(14) 2_657 2_657
O1B Mn1 N2A 96.73(14) . 2_657
N2A Mn1 N2A 88.3(2) . 2_657
O13 Mn2 O13 177.0(2) 2_657 .
O13 Mn2 N1B 92.34(17) 2_657 2_657
O13 Mn2 N1B 89.33(16) . 2_657
O13 Mn2 N1B 89.33(16) 2_657 .
O13 Mn2 N1B 92.34(17) . .
N1B Mn2 N1B 113.4(2) 2_657 .
O13 Mn2 O1B 83.69(14) 2_657 2_657
O13 Mn2 O1B 93.92(14) . 2_657
N1B Mn2 O1B 85.07(15) 2_657 2_657
N1B Mn2 O1B 160.56(15) . 2_657
O13 Mn2 O1B 93.93(14) 2_657 .
O13 Mn2 O1B 83.69(14) . .
N1B Mn2 O1B 160.56(15) 2_657 .
N1B Mn2 O1B 85.07(15) . .
O1B Mn2 O1B 77.37(18) 2_657 .
O13 Mn3 N4B 129.03(15) . .
O13 Mn3 N4A 116.31(15) . .
N4B Mn3 N4A 114.18(16) . .
O13 Mn3 O1A 93.91(13) . .
N4B Mn3 O1A 106.17(14) . .
N4A Mn3 O1A 73.88(14) . .
O13 Mn3 N1S 81.13(15) . .
N4B Mn3 N1S 90.61(17) . .
N4A Mn3 N1S 92.18(17) . .
O1A Mn3 N1S 161.41(15) . .
O13 Mn3 O1B 73.40(13) . .
N4B Mn3 O1B 72.86(13) . .
N4A Mn3 O1B 139.94(14) . .
O1A Mn3 O1B 66.54(12) . .
N1S Mn3 O1B 127.79(15) . .
C9A O1A Mn1 128.4(3) . .
C9A O1A Mn3 116.5(3) . .
Mn1 O1A Mn3 112.65(14) . .
C4A N1A C3A 108.3(5) . .
C4A N1A H1A 125.9 . .
C3A N1A H1A 125.9 . .
C4A N2A C5A 105.2(4) . .
C4A N2A Mn1 120.2(4) . .
C5A N2A Mn1 130.8(3) . .
C10A N3A C11A 106.5(4) . .
C10A N3A H3A 126.7 . .
C11A N3A H3A 126.7 . .
C10A N4A C16A 105.5(4) . .
C10A N4A Mn3 116.2(3) . .
C16A N4A Mn3 137.7(3) . .
C2A C1A C7A 122.0(6) . .
C2A C1A H1AA 119.0 . .
C7A C1A H1AA 119.0 . .
C1A C2A C3A 115.6(7) . .
C1A C2A H2A 122.2 . .
C3A C2A H2A 122.2 . .
C5A C3A C2A 123.2(6) . .
C5A C3A N1A 104.9(5) . .
C2A C3A N1A 131.9(6) . .
N2A C4A N1A 112.2(5) . .
N2A C4A C8A 126.8(5) . .
N1A C4A C8A 121.0(5) . .
C3A C5A C6A 120.1(5) . .
C3A C5A N2A 109.4(5) . .
C6A C5A N2A 130.4(5) . .
C7A C6A C5A 116.6(6) . .
C7A C6A H6A 121.7 . .
C5A C6A H6A 121.7 . .
C6A C7A C1A 122.3(6) . .
C6A C7A H7A 118.9 . .
C1A C7A H7A 118.9 . .
C9A C8A C4A 112.4(4) . .
C9A C8A H8AA 109.1 . .
C4A C8A H8AA 109.1 . .
C9A C8A H8AB 109.1 . .
C4A C8A H8AB 109.1 . .
H8AA C8A H8AB 107.9 . .
O1A C9A C8A 114.8(4) . .
O1A C9A C10A 105.8(4) . .
C8A C9A C10A 112.4(4) . .
O1A C9A H9A 107.9 . .
C8A C9A H9A 107.9 . .
C10A C9A H9A 107.9 . .
N4A C10A N3A 112.9(4) . .
N4A C10A C9A 122.3(4) . .
N3A C10A C9A 124.7(4) . .
C16A C11A N3A 106.2(4) . .
C16A C11A C12A 122.8(5) . .
N3A C11A C12A 131.0(5) . .
C13A C12A C11A 115.9(5) . .
C13A C12A H12A 122.1 . .
C11A C12A H12A 122.1 . .
C12A C13A C14A 122.1(5) . .
C12A C13A H13A 118.9 . .
C14A C13A H13A 118.9 . .
C15A C14A C13A 121.6(5) . .
C15A C14A H14A 119.2 . .
C13A C14A H14A 119.2 . .
C14A C15A C16A 117.9(5) . .
C14A C15A H15A 121.1 . .
C16A C15A H15A 121.1 . .
C11A C16A N4A 108.8(4) . .
C11A C16A C15A 119.7(5) . .
N4A C16A C15A 131.3(5) . .
C9B O1B Mn1 118.8(3) . .
C9B O1B Mn2 126.9(3) . .
Mn1 O1B Mn2 101.25(12) . .
C9B O1B Mn3 114.1(3) . .
Mn1 O1B Mn3 99.68(12) . .
Mn2 O1B Mn3 89.65(12) . .
C4B N1B C5B 106.7(4) . .
C4B N1B Mn2 121.7(4) . .
C5B N1B Mn2 130.5(4) . .
C4B N2B C3B 107.8(5) . .
C4B N2B H2B 126.1 . .
C3B N2B H2B 126.1 . .
C10B N3B C11B 108.6(4) . .
C10B N3B H3B 125.7 . .
C11B N3B H3B 125.7 . .
C10B N4B C16B 106.9(4) . .
C10B N4B Mn3 118.7(3) . .
C16B N4B Mn3 134.4(3) . .
C2B C1B C7B 121.0(7) . .
C2B C1B H1B 119.5 . .
C7B C1B H1B 119.5 . .
C3B C2B C1B 116.6(7) . .
C3B C2B H2BA 121.7 . .
C1B C2B H2BA 121.7 . .
C2B C3B N2B 132.1(6) . .
C2B C3B C5B 122.6(6) . .
N2B C3B C5B 105.3(5) . .
N1B C4B N2B 112.0(5) . .
N1B C4B C8B 124.9(5) . .
N2B C4B C8B 123.0(5) . .
C6B C5B N1B 131.5(6) . .
C6B C5B C3B 120.2(6) . .
N1B C5B C3B 108.3(5) . .
C7B C6B C5B 117.4(7) . .
C7B C6B H6B 121.3 . .
C5B C6B H6B 121.3 . .
C6B C7B C1B 122.2(8) . .
C6B C7B H7B 118.9 . .
C1B C7B H7B 118.9 . .
C4B C8B C9B 110.7(4) . .
C4B C8B H8BA 109.5 . .
C9B C8B H8BA 109.5 . .
C4B C8B H8BB 109.5 . .
C9B C8B H8BB 109.5 . .
H8BA C8B H8BB 108.1 . .
O1B C9B C10B 108.9(4) . .
O1B C9B C8B 112.5(4) . .
C10B C9B C8B 109.9(4) . .
O1B C9B H9B 108.5 . .
C10B C9B H9B 108.5 . .
C8B C9B H9B 108.5 . .
N4B C10B N3B 111.1(4) . .
N4B C10B C9B 124.9(4) . .
N3B C10B C9B 124.0(4) . .
N3B C11B C12B 132.6(5) . .
N3B C11B C16B 105.4(4) . .
C12B C11B C16B 122.1(5) . .
C13B C12B C11B 117.2(5) . .
C13B C12B H12B 121.4 . .
C11B C12B H12B 121.4 . .
C12B C13B C14B 121.4(5) . .
C12B C13B H13B 119.3 . .
C14B C13B H13B 119.3 . .
C13B C14B C15B 121.8(5) . .
C13B C14B H14B 119.1 . .
C15B C14B H14B 119.1 . .
C16B C15B C14B 116.7(5) . .
C16B C15B H15B 121.6 . .
C14B C15B H15B 121.6 . .
C15B C16B N4B 131.1(5) . .
C15B C16B C11B 120.8(5) . .
N4B C16B C11B 108.0(4) . .
Mn2 O13 Mn3 112.87(17) . .
Mn2 O13 H13 111.0 . .
Mn3 O13 H13 133.3 . .
O1P Cl1 O1P 111.5(4) 2_756 .
O1P Cl1 O2P 109.3(3) 2_756 .
O1P Cl1 O2P 108.8(2) . .
O1P Cl1 O2P 108.8(2) 2_756 2_756
O1P Cl1 O2P 109.3(3) . 2_756
O2P Cl1 O2P 109.2(4) . 2_756
O4D Cl2D O3D 107.5(10) . .
O4D Cl2D O5D 124.7(10) . .
O3D Cl2D O5D 110.4(10) . .
O4D Cl2D O6D 96.8(9) . .
O3D Cl2D O6D 110.9(10) . .
O5D Cl2D O6D 105.3(9) . .
O4E Cl2E O6E 107.7(7) . .
O4E Cl2E O5E 106.9(7) . .
O6E Cl2E O5E 108.8(7) . .
O4E Cl2E O3E 116.2(8) . .
O6E Cl2E O3E 109.0(7) . .
O5E Cl2E O3E 108.0(7) . .
O7PB Cl3 O7PB 128.0(18) 2_656 .
O7PB Cl3 O7PA 103.6(12) 2_656 2_656
O7PB Cl3 O7PA 32.6(10) . 2_656
O7PB Cl3 O7PA 32.6(10) 2_656 .
O7PB Cl3 O7PA 103.6(12) . .
O7PA Cl3 O7PA 92.2(17) 2_656 .
O7PB Cl3 O8PB 108.8(11) 2_656 2_656
O7PB Cl3 O8PB 110.7(12) . 2_656
O7PA Cl3 O8PB 106.8(11) 2_656 2_656
O7PA Cl3 O8PB 141.1(11) . 2_656
O7PB Cl3 O8PB 110.7(12) 2_656 .
O7PB Cl3 O8PB 108.7(11) . .
O7PA Cl3 O8PB 141.1(11) 2_656 .
O7PA Cl3 O8PB 106.8(11) . .
O8PB Cl3 O8PB 79.3(17) 2_656 .
O7PB Cl3 O8PA 107.1(11) 2_656 2_656
O7PB Cl3 O8PA 81.9(11) . 2_656
O7PA Cl3 O8PA 111.0(11) 2_656 2_656
O7PA Cl3 O8PA 83.4(11) . 2_656
O8PB Cl3 O8PA 118.6(13) 2_656 2_656
O8PB Cl3 O8PA 41.6(9) . 2_656
O7PB Cl3 O8PA 81.9(11) 2_656 .
O7PB Cl3 O8PA 107.1(11) . .
O7PA Cl3 O8PA 83.4(11) 2_656 .
O7PA Cl3 O8PA 111.0(11) . .
O8PB Cl3 O8PA 41.6(9) 2_656 .
O8PB Cl3 O8PA 118.6(13) . .
O8PA Cl3 O8PA 159.8(15) 2_656 .
C1S O1S C3S 113.4(5) . .
O1S C1S C2S 108.6(6) . .
O1S C1S H1SA 110.0 . .
C2S C1S H1SA 110.0 . .
O1S C1S H1SB 110.0 . .
C2S C1S H1SB 110.0 . .
H1SA C1S H1SB 108.4 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C3S C4S 106.9(6) . .
O1S C3S H3SA 110.3 . .
C4S C3S H3SA 110.3 . .
O1S C3S H3SB 110.3 . .
C4S C3S H3SB 110.3 . .
H3SA C3S H3SB 108.6 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
C6S N1S Mn3 149.2(5) . .
C6S C5S H5SA 109.5 . .
C6S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
C6S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
N1S C6S C5S 178.6(9) . .
N2S C7S C8S 156(3) . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 1.888(3) 2_657
Mn1 O1A 1.888(3) .
Mn1 O1B 2.102(4) 2_657
Mn1 O1B 2.102(4) .
Mn1 N2A 2.159(4) .
Mn1 N2A 2.159(4) 2_657
Mn2 O13 1.854(3) 2_657
Mn2 O13 1.854(3) .
Mn2 N1B 2.101(4) 2_657
Mn2 N1B 2.101(4) .
Mn2 O1B 2.165(4) 2_657
Mn2 O1B 2.165(4) .
Mn3 O13 2.040(4) .
Mn3 N4B 2.145(4) .
Mn3 N4A 2.151(4) .
Mn3 O1A 2.277(3) .
Mn3 N1S 2.388(5) .
Mn3 O1B 2.433(3) .
O1A C9A 1.401(5) .
N1A C4A 1.344(7) .
N1A C3A 1.392(8) .
N1A H1A 0.8800 .
N2A C4A 1.316(7) .
N2A C5A 1.413(7) .
N3A C10A 1.348(6) .
N3A C11A 1.393(7) .
N3A H3A 0.8800 .
N4A C10A 1.322(6) .
N4A C16A 1.396(6) .
C1A C2A 1.381(11) .
C1A C7A 1.385(11) .
C1A H1AA 0.9500 .
C2A C3A 1.385(8) .
C2A H2A 0.9500 .
C3A C5A 1.381(8) .
C4A C8A 1.517(7) .
C5A C6A 1.406(8) .
C6A C7A 1.369(9) .
C6A H6A 0.9500 .
C7A H7A 0.9500 .
C8A C9A 1.484(7) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A C10A 1.518(7) .
C9A H9A 1.0000 .
C11A C16A 1.387(7) .
C11A C12A 1.401(7) .
C12A C13A 1.375(9) .
C12A H12A 0.9500 .
C13A C14A 1.389(9) .
C13A H13A 0.9500 .
C14A C15A 1.372(7) .
C14A H14A 0.9500 .
C15A C16A 1.396(8) .
C15A H15A 0.9500 .
O1B C9B 1.417(5) .
N1B C4B 1.316(7) .
N1B C5B 1.394(7) .
N2B C4B 1.347(7) .
N2B C3B 1.393(8) .
N2B H2B 0.8800 .
N3B C10B 1.348(6) .
N3B C11B 1.379(7) .
N3B H3B 0.8800 .
N4B C10B 1.324(6) .
N4B C16B 1.393(6) .
C1B C2B 1.387(13) .
C1B C7B 1.396(13) .
C1B H1B 0.9500 .
C2B C3B 1.382(10) .
C2B H2BA 0.9500 .
C3B C5B 1.405(8) .
C4B C8B 1.495(8) .
C5B C6B 1.383(9) .
C6B C7B 1.381(10) .
C6B H6B 0.9500 .
C7B H7B 0.9500 .
C8B C9B 1.559(7) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B C10B 1.498(6) .
C9B H9B 1.0000 .
C11B C12B 1.390(7) .
C11B C16B 1.406(7) .
C12B C13B 1.379(9) .
C12B H12B 0.9500 .
C13B C14B 1.390(9) .
C13B H13B 0.9500 .
C14B C15B 1.413(8) .
C14B H14B 0.9500 .
C15B C16B 1.383(7) .
C15B H15B 0.9500 .
O13 H13 0.8586 .
Cl1 O1P 1.423(4) 2_756
Cl1 O1P 1.423(4) .
Cl1 O2P 1.438(4) .
Cl1 O2P 1.438(4) 2_756
Cl2D O4D 1.421(11) .
Cl2D O3D 1.430(11) .
Cl2D O5D 1.435(11) .
Cl2D O6D 1.450(11) .
Cl2E O4E 1.391(11) .
Cl2E O6E 1.418(11) .
Cl2E O5E 1.446(11) .
Cl2E O3E 1.474(11) .
Cl3 O7PB 1.41(2) 2_656
Cl3 O7PB 1.41(2) .
Cl3 O7PA 1.44(2) 2_656
Cl3 O7PA 1.44(2) .
Cl3 O8PB 1.440(19) 2_656
Cl3 O8PB 1.440(19) .
Cl3 O8PA 1.607(14) 2_656
Cl3 O8PA 1.607(14) .
O1S C1S 1.409(9) .
O1S C3S 1.415(8) .
C1S C2S 1.490(12) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S C4S 1.508(11) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N1S C6S 1.135(8) .
C5S C6S 1.447(10) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
N2S C7S 0.98(3) .
C7S C8S 1.37(3) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
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
N1A H1A O8PB 0.88 2.24 2.96(2) 139.0 .
N3A H3A O1S 0.88 1.89 2.728(6) 159.8 3_455
N2B H2B O4E 0.88 2.20 3.033(13) 156.9 3_456
N3B H3B O2P 0.88 2.06 2.910(6) 161.5 3_456
O13 H13 O3D 0.86 2.00 2.834(17) 162.4 3_455
