#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:29 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007240.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_7007240
loop_
_publ_author_name
'Bagai, Rashmi'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Ligand-induced distortion of a tetranuclear manganese butterfly
 complex.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3306
_journal_page_last               3312
_journal_paper_doi               10.1039/b602192a
_journal_year                    2006
_chemical_formula_sum            'C52 H84 Cl4 Mn4 N2 O16'
_chemical_formula_weight         1354.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.856(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7518(13)
_cell_length_b                   17.3654(12)
_cell_length_c                   21.4029(15)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6479.7(8)
_computing_cell_refinement       'Bruker SMART v5.624&SAINT6.36a(Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42318
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.7808
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                9336
_reflns_number_total             14703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b602192a.txt
_cod_data_source_block           rb19
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007240
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 0.20167(3) 0.11384(2) 0.33172(2) 0.02349(11) Uani 1 1 d . . .
Mn2 Mn 0.13006(3) 0.26675(3) 0.37393(2) 0.02663(12) Uani 1 1 d . . .
Mn3 Mn 0.28707(3) 0.25788(2) 0.28656(2) 0.02443(11) Uani 1 1 d . . .
Mn4 Mn 0.29696(3) 0.19822(2) 0.42617(2) 0.02410(11) Uani 1 1 d . . .
N1 N 0.27850(15) 0.35071(14) 0.23312(12) 0.0283(6) Uani 1 1 d . . .
N2 N 0.07079(15) 0.36017(15) 0.34306(13) 0.0310(6) Uani 1 1 d . . .
O1 O 0.09723(12) 0.07357(13) 0.32143(11) 0.0344(5) Uani 1 1 d . . .
O2 O 0.29452(11) 0.16912(11) 0.34004(9) 0.0236(4) Uani 1 1 d . . .
O3 O 0.20929(13) 0.07431(12) 0.24754(10) 0.0314(5) Uani 1 1 d . . .
O4 O 0.24870(13) 0.02053(11) 0.38928(10) 0.0305(5) Uani 1 1 d . . .
O5 O 0.19094(12) 0.17834(11) 0.40179(9) 0.0250(4) Uani 1 1 d . . .
O6 O 0.06884(14) 0.19479(13) 0.29635(11) 0.0434(6) Uani 1 1 d . . .
O7 O 0.19905(14) 0.33648(13) 0.44834(11) 0.0418(6) Uani 1 1 d . . .
O8 O 0.05898(14) 0.24341(14) 0.42635(12) 0.0452(6) Uani 1 1 d . . .
O9 O 0.19499(12) 0.30021(11) 0.31298(9) 0.0254(5) Uani 1 1 d . . .
O10 O 0.36157(13) 0.31976(12) 0.36597(12) 0.0414(6) Uani 1 1 d . . .
O11 O 0.37307(14) 0.22464(13) 0.25466(11) 0.0380(6) Uani 1 1 d . . .
O12 O 0.20979(14) 0.19462(12) 0.21293(10) 0.0383(6) Uani 1 1 d . . .
O13 O 0.40345(13) 0.23162(12) 0.43941(10) 0.0336(5) Uani 1 1 d . . .
O14 O 0.28661(13) 0.25695(13) 0.50169(10) 0.0360(5) Uani 1 1 d . . .
O15 O 0.32318(13) 0.08940(11) 0.46500(10) 0.0308(5) Uani 1 1 d . . .
C1 C 0.04819(19) 0.12733(19) 0.30281(15) 0.0314(7) Uani 1 1 d . . .
C2 C -0.0361(2) 0.1049(2) 0.28675(17) 0.0384(8) Uani 1 1 d . . .
C3 C -0.0457(2) 0.0431(2) 0.23437(18) 0.0509(10) Uani 1 1 d . . .
H3A H -0.0312 0.0647 0.1960 0.076 Uiso 1 1 calc R . .
H3B H -0.0993 0.0263 0.2246 0.076 Uiso 1 1 calc R . .
H3C H -0.0127 -0.0010 0.2491 0.076 Uiso 1 1 calc R . .
C4 C -0.0584(2) 0.0720(2) 0.3470(2) 0.0538(11) Uani 1 1 d . . .
H4A H -0.0521 0.1118 0.3801 0.081 Uiso 1 1 calc R . .
H4B H -0.0254 0.0280 0.3620 0.081 Uiso 1 1 calc R . .
H4C H -0.1121 0.0552 0.3376 0.081 Uiso 1 1 calc R . .
C5 C -0.0852(2) 0.1751(2) 0.2645(2) 0.0586(11) Uani 1 1 d . . .
H5A H -0.0783 0.2137 0.2985 0.088 Uiso 1 1 calc R . .
H5B H -0.1392 0.1598 0.2542 0.088 Uiso 1 1 calc R . .
H5C H -0.0696 0.1968 0.2267 0.088 Uiso 1 1 calc R . .
C6 C 0.21093(17) 0.12433(17) 0.20345(15) 0.0279(7) Uani 1 1 d . . .
C7 C 0.2180(2) 0.09412(18) 0.13780(15) 0.0330(7) Uani 1 1 d . . .
C8 C 0.1980(3) 0.1571(2) 0.08811(17) 0.0546(11) Uani 1 1 d . . .
H8A H 0.1441 0.1718 0.0848 0.082 Uiso 1 1 calc R . .
H8B H 0.2064 0.1381 0.0468 0.082 Uiso 1 1 calc R . .
H8C H 0.2308 0.2021 0.1007 0.082 Uiso 1 1 calc R . .
C9 C 0.3026(2) 0.0715(2) 0.14240(18) 0.0406(8) Uani 1 1 d . . .
H9A H 0.3103 0.0515 0.1012 0.061 Uiso 1 1 calc R . .
H9B H 0.3162 0.0317 0.1750 0.061 Uiso 1 1 calc R . .
H9C H 0.3352 0.1168 0.1539 0.061 Uiso 1 1 calc R . .
C10 C 0.1662(2) 0.0243(2) 0.12139(18) 0.0453(9) Uani 1 1 d . . .
H10A H 0.1125 0.0399 0.1186 0.068 Uiso 1 1 calc R . .
H10B H 0.1794 -0.0148 0.1546 0.068 Uiso 1 1 calc R . .
H10C H 0.1732 0.0031 0.0804 0.068 Uiso 1 1 calc R . .
C11 C 0.29622(19) 0.02594(17) 0.44145(15) 0.0303(7) Uani 1 1 d . . .
C12 C 0.3268(2) -0.04786(19) 0.47716(17) 0.0432(9) Uani 1 1 d . . .
C13 C 0.2831(3) -0.1188(2) 0.4501(2) 0.0558(11) Uani 1 1 d . . .
H13A H 0.2295 -0.1145 0.4552 0.084 Uiso 1 1 calc R . .
H13B H 0.3063 -0.1645 0.4728 0.084 Uiso 1 1 calc R . .
H13C H 0.2851 -0.1234 0.4049 0.084 Uiso 1 1 calc R . .
C14 C 0.4109(3) -0.0560(3) 0.4686(3) 0.0846(17) Uani 1 1 d . . .
H14A H 0.4333 -0.1025 0.4905 0.127 Uiso 1 1 calc R . .
H14B H 0.4402 -0.0108 0.4866 0.127 Uiso 1 1 calc R . .
H14C H 0.4125 -0.0598 0.4232 0.127 Uiso 1 1 calc R . .
C15 C 0.3270(3) -0.0388(2) 0.54687(19) 0.0715(15) Uani 1 1 d . . .
H15A H 0.2742 -0.0335 0.5536 0.107 Uiso 1 1 calc R . .
H15B H 0.3564 0.0072 0.5628 0.107 Uiso 1 1 calc R . .
H15C H 0.3507 -0.0843 0.5697 0.107 Uiso 1 1 calc R . .
C16 C 0.2420(2) 0.31544(19) 0.49819(16) 0.0343(8) Uani 1 1 d . A .
C17 C 0.2451(2) 0.3615(2) 0.55956(17) 0.0486(10) Uani 1 1 d . . .
C18 C 0.1869(5) 0.4266(4) 0.5477(3) 0.099(4) Uani 0.778(8) 1 d P A 5
H18D H 0.2102 0.4716 0.5312 0.148 Uiso 0.778(8) 1 calc PR A 5
H18E H 0.1709 0.4402 0.5877 0.148 Uiso 0.778(8) 1 calc PR A 5
H18F H 0.1421 0.4100 0.5166 0.148 Uiso 0.778(8) 1 calc PR A 5
C19 C 0.2303(5) 0.3078(4) 0.6114(3) 0.077(2) Uani 0.778(8) 1 d P A 5
H19D H 0.2778 0.2809 0.6298 0.116 Uiso 0.778(8) 1 calc PR A 5
H19E H 0.1911 0.2701 0.5935 0.116 Uiso 0.778(8) 1 calc PR A 5
H19F H 0.2123 0.3375 0.6447 0.116 Uiso 0.778(8) 1 calc PR A 5
C20 C 0.3265(4) 0.3959(4) 0.5766(3) 0.083(3) Uani 0.778(8) 1 d P A 5
H20A H 0.3604 0.3691 0.5525 0.125 Uiso 0.778(8) 1 calc PR A 5
H20B H 0.3462 0.3896 0.6222 0.125 Uiso 0.778(8) 1 calc PR A 5
H20C H 0.3247 0.4508 0.5658 0.125 Uiso 0.778(8) 1 calc PR A 5
C18A C 0.1564(15) 0.3641(18) 0.5701(13) 0.091(9) Uiso 0.222(8) 1 d P A 6
H18A H 0.1264 0.3246 0.5436 0.136 Uiso 0.222(8) 1 calc PR A 6
H18B H 0.1345 0.4149 0.5580 0.136 Uiso 0.222(8) 1 calc PR A 6
H18C H 0.1550 0.3542 0.6149 0.136 Uiso 0.222(8) 1 calc PR A 6
C19A C 0.2813(18) 0.3270(17) 0.6114(14) 0.092(9) Uiso 0.222(8) 1 d P A 6
H19A H 0.3359 0.3228 0.6098 0.138 Uiso 0.222(8) 1 calc PR A 6
H19B H 0.2598 0.2755 0.6142 0.138 Uiso 0.222(8) 1 calc PR A 6
H19C H 0.2751 0.3572 0.6488 0.138 Uiso 0.222(8) 1 calc PR A 6
C20A C 0.2622(17) 0.4422(15) 0.5427(13) 0.086(9) Uiso 0.222(8) 1 d P A 6
H20D H 0.3150 0.4452 0.5353 0.129 Uiso 0.222(8) 1 calc PR A 6
H20E H 0.2563 0.4767 0.5776 0.129 Uiso 0.222(8) 1 calc PR A 6
H20F H 0.2266 0.4576 0.5040 0.129 Uiso 0.222(8) 1 calc PR A 6
C21 C 0.41397(19) 0.29118(17) 0.40632(16) 0.0307(7) Uani 1 1 d . . .
C22 C 0.49327(19) 0.32864(18) 0.42114(16) 0.0339(8) Uani 1 1 d . . .
C23 C 0.4929(2) 0.3822(2) 0.47794(18) 0.0462(9) Uani 1 1 d . . .
H23A H 0.4837 0.3520 0.5144 0.069 Uiso 1 1 calc R . .
H23B H 0.4522 0.4207 0.4668 0.069 Uiso 1 1 calc R . .
H23C H 0.5427 0.4082 0.4890 0.069 Uiso 1 1 calc R . .
C24 C 0.5556(2) 0.2681(2) 0.4392(2) 0.0478(10) Uani 1 1 d . . .
H24A H 0.5455 0.2383 0.4756 0.072 Uiso 1 1 calc R . .
H24B H 0.6056 0.2934 0.4505 0.072 Uiso 1 1 calc R . .
H24C H 0.5557 0.2335 0.4030 0.072 Uiso 1 1 calc R . .
C25 C 0.5076(2) 0.3764(2) 0.36406(19) 0.0510(10) Uani 1 1 d . . .
H25A H 0.5585 0.4001 0.3743 0.076 Uiso 1 1 calc R . .
H25B H 0.4685 0.4167 0.3546 0.076 Uiso 1 1 calc R . .
H25C H 0.5049 0.3427 0.3269 0.076 Uiso 1 1 calc R . .
C26 C 0.0156(2) 0.2924(3) 0.4513(2) 0.0556(11) Uani 1 1 d . . .
C27 C -0.0136(3) 0.2688(3) 0.5041(2) 0.0876(19) Uani 1 1 d . . .
H27A H -0.0031 0.2185 0.5209 0.105 Uiso 1 1 calc R . .
C28 C -0.0581(4) 0.3188(4) 0.5321(3) 0.121(3) Uani 1 1 d . . .
H28A H -0.0770 0.3024 0.5686 0.145 Uiso 1 1 calc R . .
C29 C -0.0757(4) 0.3920(5) 0.5086(3) 0.130(3) Uani 1 1 d . . .
H29A H -0.1067 0.4253 0.5283 0.156 Uiso 1 1 calc R . .
C30 C -0.0480(3) 0.4157(4) 0.4567(3) 0.095(2) Uani 1 1 d . . .
H30A H -0.0599 0.4660 0.4404 0.114 Uiso 1 1 calc R . .
C31 C -0.0021(2) 0.3670(3) 0.4266(2) 0.0579(12) Uani 1 1 d . . .
C32 C 0.0231(2) 0.3946(2) 0.37097(18) 0.0442(9) Uani 1 1 d . . .
H32A H 0.0027 0.4422 0.3535 0.053 Uiso 1 1 calc R . .
C33 C 0.09162(18) 0.39002(18) 0.28476(16) 0.0329(7) Uani 1 1 d . . .
H33A H 0.0790 0.4455 0.2797 0.039 Uiso 1 1 calc R . .
H33B H 0.0635 0.3621 0.2472 0.039 Uiso 1 1 calc R . .
C34 C 0.17727(19) 0.37771(18) 0.29135(17) 0.0339(8) Uani 1 1 d . . .
H34A H 0.2050 0.4147 0.3235 0.041 Uiso 1 1 calc R . .
C35 C 0.20379(19) 0.38905(18) 0.22886(16) 0.0335(8) Uani 1 1 d . . .
H35A H 0.1660 0.3666 0.1936 0.040 Uiso 1 1 calc R . .
H35B H 0.2087 0.4447 0.2204 0.040 Uiso 1 1 calc R . .
C36 C 0.32872(19) 0.37665(18) 0.20251(15) 0.0312(7) Uani 1 1 d . . .
H36A H 0.3183 0.4244 0.1810 0.037 Uiso 1 1 calc R . .
C37 C 0.39959(19) 0.33873(19) 0.19831(15) 0.0323(7) Uani 1 1 d . . .
C38 C 0.4501(2) 0.3763(2) 0.16548(18) 0.0445(9) Uani 1 1 d . . .
H38A H 0.4370 0.4257 0.1477 0.053 Uiso 1 1 calc R . .
C39 C 0.5181(3) 0.3430(2) 0.1586(2) 0.0568(11) Uani 1 1 d . . .
H39A H 0.5524 0.3692 0.1367 0.068 Uiso 1 1 calc R . .
C40 C 0.5360(2) 0.2699(2) 0.1841(2) 0.0521(10) Uani 1 1 d . . .
H40A H 0.5833 0.2466 0.1800 0.063 Uiso 1 1 calc R . .
C41 C 0.4871(2) 0.2310(2) 0.21509(18) 0.0431(9) Uani 1 1 d . . .
H41A H 0.5001 0.1807 0.2309 0.052 Uiso 1 1 calc R . .
C42 C 0.4184(2) 0.26419(19) 0.22370(16) 0.0335(7) Uani 1 1 d . . .
O16 O 0.4164(2) 0.0602(2) 0.2914(2) 0.1104(16) Uani 1 1 d . . .
H16 H 0.4059 0.1041 0.2758 0.166 Uiso 1 1 calc R . .
C43 C 0.4371(2) 0.1772(3) 0.59375(19) 0.0545(11) Uani 1 1 d . . .
H43A H 0.3982 0.2118 0.5689 0.082 Uiso 0.85(5) 1 calc PR B 1
H43B H 0.4493 0.1365 0.5648 0.082 Uiso 0.85(5) 1 calc PR B 1
H43C H 0.4021 0.2191 0.5752 0.082 Uiso 0.15(5) 1 d PR B 2
H43D H 0.4371 0.1381 0.5601 0.082 Uiso 0.15(5) 1 d PR B 2
Cl1 Cl 0.5210(2) 0.2304(4) 0.62402(18) 0.0604(13) Uani 0.85(5) 1 d P B 1
Cl1A Cl 0.5231(17) 0.217(4) 0.6184(19) 0.111(13) Uani 0.15(5) 1 d P B 2
Cl2 Cl 0.39936(7) 0.13493(7) 0.65560(6) 0.0686(3) Uani 1 1 d . B .
C44 C 0.1084(4) 0.0727(3) 0.4941(3) 0.0876(17) Uani 1 1 d . . .
H44A H 0.1285 0.0901 0.4564 0.131 Uiso 0.716(6) 1 calc PR C 3
H44B H 0.0569 0.0958 0.4917 0.131 Uiso 0.716(6) 1 calc PR C 3
H44C H 0.0865 0.1173 0.4680 0.131 Uiso 0.284(6) 1 d PR C 4
H44D H 0.1388 0.0422 0.4687 0.131 Uiso 0.284(6) 1 d PR C 4
Cl3 Cl 0.16777(10) 0.10542(10) 0.56143(8) 0.1028(5) Uani 1 1 d . C .
Cl4 Cl 0.09931(10) -0.02976(10) 0.49174(8) 0.0662(8) Uiso 0.716(6) 1 d P C 3
Cl4A Cl 0.0657(18) 0.010(2) 0.5057(16) 0.472(17) Uiso 0.284(6) 1 d P . 4
C45 C 0.4666(3) 0.0667(3) 0.3460(2) 0.0704(14) Uani 1 1 d . . .
H45A H 0.5038 0.1072 0.3420 0.106 Uiso 1 1 calc R . .
H45B H 0.4934 0.0177 0.3560 0.106 Uiso 1 1 calc R . .
H45C H 0.4393 0.0801 0.3803 0.106 Uiso 1 1 calc R . .
C46 C 0.3667(4) -0.0594(5) 0.7518(4) 0.130(3) Uiso 1 1 d . . .
H46A H 0.3578 -0.1050 0.7244 0.194 Uiso 1 1 calc R . .
H46B H 0.3818 -0.0756 0.7962 0.194 Uiso 1 1 calc R . .
H46C H 0.4076 -0.0282 0.7397 0.194 Uiso 1 1 calc R . .
C47 C 0.2964(4) -0.0140(5) 0.7443(4) 0.132(3) Uani 1 1 d . . .
H47A H 0.2555 -0.0465 0.7563 0.158 Uiso 1 1 calc R . .
H47B H 0.2803 -0.0006 0.6987 0.158 Uiso 1 1 calc R . .
C48 C 0.3019(4) 0.0602(4) 0.7831(3) 0.108(2) Uani 1 1 d . . .
H48A H 0.3175 0.0464 0.8286 0.130 Uiso 1 1 calc R . .
H48B H 0.3436 0.0919 0.7716 0.130 Uiso 1 1 calc R . .
C49 C 0.2326(5) 0.1084(4) 0.7763(5) 0.157(4) Uani 1 1 d . . .
H49A H 0.2123 0.1150 0.7302 0.188 Uiso 1 1 calc R . .
H49B H 0.1936 0.0796 0.7943 0.188 Uiso 1 1 calc R . .
C50 C 0.2402(7) 0.1854(8) 0.8057(6) 0.195(5) Uani 1 1 d . . .
H50A H 0.2738 0.2160 0.7831 0.234 Uiso 1 1 calc R . .
H50B H 0.1889 0.2097 0.7963 0.234 Uiso 1 1 calc R . .
C51 C 0.2679(8) 0.1946(8) 0.8704(8) 0.249(8) Uani 1 1 d . . .
H51A H 0.3210 0.1744 0.8796 0.299 Uiso 1 1 calc R . .
H51B H 0.2369 0.1614 0.8934 0.299 Uiso 1 1 calc R . .
C52 C 0.2692(6) 0.2710(6) 0.8976(6) 0.216(6) Uani 1 1 d . . .
H52A H 0.2913 0.2685 0.9431 0.324 Uiso 1 1 calc R . .
H52B H 0.2167 0.2910 0.8918 0.324 Uiso 1 1 calc R . .
H52C H 0.3004 0.3050 0.8762 0.324 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
_geom_angle_publ_flag
O2 Mn1 O5 80.90(9) . . ?
O2 Mn1 O1 170.36(9) . . ?
O5 Mn1 O1 93.76(9) . . ?
O2 Mn1 O3 93.14(9) . . ?
O5 Mn1 O3 164.44(9) . . ?
O1 Mn1 O3 89.96(9) . . ?
O2 Mn1 O4 95.34(8) . . ?
O5 Mn1 O4 94.52(8) . . ?
O1 Mn1 O4 93.07(9) . . ?
O3 Mn1 O4 100.37(9) . . ?
O2 Mn1 Mn4 42.75(6) . . ?
O5 Mn1 Mn4 42.32(6) . . ?
O1 Mn1 Mn4 134.52(7) . . ?
O3 Mn1 Mn4 135.47(7) . . ?
O4 Mn1 Mn4 82.03(6) . . ?
O2 Mn1 Mn2 86.36(6) . . ?
O5 Mn1 Mn2 34.39(6) . . ?
O1 Mn1 Mn2 84.74(7) . . ?
O3 Mn1 Mn2 131.43(7) . . ?
O4 Mn1 Mn2 128.07(6) . . ?
Mn4 Mn1 Mn2 64.676(16) . . ?
O2 Mn1 Mn3 33.64(6) . . ?
O5 Mn1 Mn3 84.30(6) . . ?
O1 Mn1 Mn3 138.26(7) . . ?
O3 Mn1 Mn3 82.88(6) . . ?
O4 Mn1 Mn3 128.67(6) . . ?
Mn4 Mn1 Mn3 63.094(16) . . ?
Mn2 Mn1 Mn3 70.370(16) . . ?
O8 Mn2 O5 92.54(10) . . ?
O8 Mn2 N2 90.09(11) . . ?
O5 Mn2 N2 177.33(11) . . ?
O8 Mn2 O9 172.82(10) . . ?
O5 Mn2 O9 94.37(8) . . ?
N2 Mn2 O9 83.02(10) . . ?
O8 Mn2 O7 91.81(11) . . ?
O5 Mn2 O7 90.66(9) . . ?
N2 Mn2 O7 88.79(10) . . ?
O9 Mn2 O7 90.09(9) . . ?
O8 Mn2 O6 92.08(11) . . ?
O5 Mn2 O6 87.07(9) . . ?
N2 Mn2 O6 93.31(10) . . ?
O9 Mn2 O6 86.30(9) . . ?
O7 Mn2 O6 175.58(10) . . ?
O8 Mn2 Mn1 109.96(8) . . ?
O5 Mn2 Mn1 34.45(6) . . ?
N2 Mn2 Mn1 144.46(8) . . ?
O9 Mn2 Mn1 75.07(6) . . ?
O7 Mn2 Mn1 118.40(6) . . ?
O6 Mn2 Mn1 58.14(7) . . ?
O8 Mn2 Mn4 113.12(8) . . ?
O5 Mn2 Mn4 32.52(6) . . ?
N2 Mn2 Mn4 145.35(8) . . ?
O9 Mn2 Mn4 73.96(6) . . ?
O7 Mn2 Mn4 66.13(6) . . ?
O6 Mn2 Mn4 110.32(7) . . ?
Mn1 Mn2 Mn4 52.275(13) . . ?
O11 Mn3 O2 90.03(9) . . ?
O11 Mn3 N1 91.13(10) . . ?
O2 Mn3 N1 178.60(10) . . ?
O11 Mn3 O9 174.27(9) . . ?
O2 Mn3 O9 95.54(8) . . ?
N1 Mn3 O9 83.31(10) . . ?
O11 Mn3 O12 91.50(10) . . ?
O2 Mn3 O12 89.41(8) . . ?
N1 Mn3 O12 91.34(9) . . ?
O9 Mn3 O12 87.27(9) . . ?
O11 Mn3 O10 91.11(10) . . ?
O2 Mn3 O10 88.16(8) . . ?
N1 Mn3 O10 91.04(10) . . ?
O9 Mn3 O10 90.37(9) . . ?
O12 Mn3 O10 176.43(10) . . ?
O11 Mn3 Mn4 109.98(7) . . ?
O2 Mn3 Mn4 34.62(6) . . ?
N1 Mn3 Mn4 144.05(8) . . ?
O9 Mn3 Mn4 75.54(6) . . ?
O12 Mn3 Mn4 115.89(6) . . ?
O10 Mn3 Mn4 60.85(6) . . ?
O11 Mn3 Mn1 109.68(7) . . ?
O2 Mn3 Mn1 33.19(6) . . ?
N1 Mn3 Mn1 146.69(8) . . ?
O9 Mn3 Mn1 74.72(6) . . ?
O12 Mn3 Mn1 63.31(6) . . ?
O10 Mn3 Mn1 113.46(7) . . ?
Mn4 Mn3 Mn1 52.610(13) . . ?
O5 Mn4 O2 81.03(9) . . ?
O5 Mn4 O13 170.11(9) . . ?
O2 Mn4 O13 93.69(9) . . ?
O5 Mn4 O14 94.60(9) . . ?
O2 Mn4 O14 162.42(9) . . ?
O13 Mn4 O14 87.94(10) . . ?
O5 Mn4 O15 94.62(9) . . ?
O2 Mn4 O15 96.21(8) . . ?
O13 Mn4 O15 94.27(9) . . ?
O14 Mn4 O15 101.12(9) . . ?
O5 Mn4 Mn1 42.94(6) . . ?
O2 Mn4 Mn1 42.27(6) . . ?
O13 Mn4 Mn1 134.48(7) . . ?
O14 Mn4 Mn1 137.36(7) . . ?
O15 Mn4 Mn1 82.65(6) . . ?
O5 Mn4 Mn3 85.59(6) . . ?
O2 Mn4 Mn3 34.74(6) . . ?
O13 Mn4 Mn3 85.34(7) . . ?
O14 Mn4 Mn3 128.33(7) . . ?
O15 Mn4 Mn3 130.43(6) . . ?
Mn1 Mn4 Mn3 64.296(16) . . ?
O5 Mn4 Mn2 32.90(6) . . ?
O2 Mn4 Mn2 84.81(6) . . ?
O13 Mn4 Mn2 138.73(7) . . ?
O14 Mn4 Mn2 82.48(7) . . ?
O15 Mn4 Mn2 126.95(6) . . ?
Mn1 Mn4 Mn2 63.050(16) . . ?
Mn3 Mn4 Mn2 70.217(15) . . ?
C36 N1 C35 120.9(3) . . ?
C36 N1 Mn3 126.9(2) . . ?
C35 N1 Mn3 112.17(19) . . ?
C32 N2 C33 122.1(3) . . ?
C32 N2 Mn2 125.9(3) . . ?
C33 N2 Mn2 111.83(19) . . ?
C1 O1 Mn1 110.3(2) . . ?
Mn1 O2 Mn4 94.97(9) . . ?
Mn1 O2 Mn3 113.17(10) . . ?
Mn4 O2 Mn3 110.64(9) . . ?
C6 O3 Mn1 116.97(19) . . ?
C11 O4 Mn1 125.51(19) . . ?
Mn4 O5 Mn2 114.58(10) . . ?
Mn4 O5 Mn1 94.74(9) . . ?
Mn2 O5 Mn1 111.16(10) . . ?
C1 O6 Mn2 124.5(2) . . ?
C16 O7 Mn2 129.2(2) . . ?
C26 O8 Mn2 127.3(3) . . ?
C34 O9 Mn3 113.56(18) . . ?
C34 O9 Mn2 111.52(18) . . ?
Mn3 O9 Mn2 134.10(10) . . ?
C21 O10 Mn3 126.6(2) . . ?
C42 O11 Mn3 129.3(2) . . ?
C6 O12 Mn3 126.0(2) . . ?
C21 O13 Mn4 113.4(2) . . ?
C16 O14 Mn4 121.3(2) . . ?
C11 O15 Mn4 126.25(19) . . ?
O6 C1 O1 121.4(3) . . ?
O6 C1 C2 120.9(3) . . ?
O1 C1 C2 117.6(3) . . ?
C1 C2 C5 110.3(3) . . ?
C1 C2 C4 107.8(3) . . ?
C5 C2 C4 109.8(3) . . ?
C1 C2 C3 108.2(3) . . ?
C5 C2 C3 110.6(3) . . ?
C4 C2 C3 110.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O12 C6 O3 122.8(3) . . ?
O12 C6 C7 119.7(3) . . ?
O3 C6 C7 117.4(3) . . ?
C8 C7 C10 111.1(3) . . ?
C8 C7 C6 110.3(3) . . ?
C10 C7 C6 109.6(3) . . ?
C8 C7 C9 109.0(3) . . ?
C10 C7 C9 110.6(3) . . ?
C6 C7 C9 106.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O15 C11 O4 123.5(3) . . ?
O15 C11 C12 117.1(3) . . ?
O4 C11 C12 119.3(3) . . ?
C15 C12 C13 111.8(3) . . ?
C15 C12 C11 110.0(3) . . ?
C13 C12 C11 112.4(3) . . ?
C15 C12 C14 107.8(4) . . ?
C13 C12 C14 108.6(4) . . ?
C11 C12 C14 106.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O14 123.7(3) . . ?
O7 C16 C17 120.0(3) . . ?
O14 C16 C17 116.3(3) . . ?
C19A C17 C20A 122.8(18) . . ?
C19A C17 C19 39.2(13) . . ?
C20A C17 C19 146.1(11) . . ?
C19A C17 C18 133.4(14) . . ?
C20A C17 C18 54.9(11) . . ?
C19 C17 C18 112.1(5) . . ?
C19A C17 C16 114.8(13) . . ?
C20A C17 C16 105.0(10) . . ?
C19 C17 C16 109.0(4) . . ?
C18 C17 C16 109.4(3) . . ?
C19A C17 C20 72.0(14) . . ?
C20A C17 C20 57.9(11) . . ?
C19 C17 C20 110.5(5) . . ?
C18 C17 C20 109.2(5) . . ?
C16 C17 C20 106.6(4) . . ?
C19A C17 C18A 103.1(17) . . ?
C20A C17 C18A 104.7(16) . . ?
C19 C17 C18A 67.0(11) . . ?
C18 C17 C18A 50.2(10) . . ?
C16 C17 C18A 104.6(11) . . ?
C20 C17 C18A 147.4(11) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O10 C21 O13 122.3(3) . . ?
O10 C21 C22 120.8(3) . . ?
O13 C21 C22 116.8(3) . . ?
C24 C22 C21 110.8(3) . . ?
C24 C22 C23 109.3(3) . . ?
C21 C22 C23 106.4(3) . . ?
C24 C22 C25 110.7(3) . . ?
C21 C22 C25 110.4(3) . . ?
C23 C22 C25 109.2(3) . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 C27 118.1(4) . . ?
O8 C26 C31 123.0(4) . . ?
C27 C26 C31 118.9(4) . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 121.9(5) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C31 121.4(5) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C26 119.1(4) . . ?
C30 C31 C32 118.5(4) . . ?
C26 C31 C32 122.4(3) . . ?
N2 C32 C31 124.9(3) . . ?
N2 C32 H32A 117.5 . . ?
C31 C32 H32A 117.5 . . ?
N2 C33 C34 106.3(3) . . ?
N2 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
N2 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O9 C34 C35 108.7(2) . . ?
O9 C34 C33 108.5(2) . . ?
C35 C34 C33 111.9(3) . . ?
O9 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
N1 C35 C34 108.3(2) . . ?
N1 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
N1 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N1 C36 C37 124.8(3) . . ?
N1 C36 H36A 117.6 . . ?
C37 C36 H36A 117.6 . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 C36 117.9(3) . . ?
C42 C37 C36 122.6(3) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 118.8(4) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
O11 C42 C41 118.7(3) . . ?
O11 C42 C37 122.9(3) . . ?
C41 C42 C37 118.4(3) . . ?
C45 O16 H16 109.5 . . ?
Cl1A C43 Cl2 113.0(11) . . ?
Cl1A C43 Cl1 8(2) . . ?
Cl2 C43 Cl1 110.9(2) . . ?
Cl1A C43 H43A 115.1 . . ?
Cl2 C43 H43A 109.5 . . ?
Cl1 C43 H43A 109.5 . . ?
Cl1A C43 H43B 101.3 . . ?
Cl2 C43 H43B 109.5 . . ?
Cl1 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
Cl1A C43 H43C 107.0 . . ?
Cl2 C43 H43C 108.2 . . ?
Cl1 C43 H43C 100.6 . . ?
H43A C43 H43C 10.9 . . ?
H43B C43 H43C 117.9 . . ?
Cl1A C43 H43D 112.7 . . ?
Cl2 C43 H43D 108.4 . . ?
Cl1 C43 H43D 120.5 . . ?
H43A C43 H43D 97.0 . . ?
H43B C43 H43D 12.9 . . ?
H43C C43 H43D 107.4 . . ?
Cl4A C44 Cl3 112.5(15) . . ?
Cl4A C44 Cl4 33.6(18) . . ?
Cl3 C44 Cl4 113.1(3) . . ?
Cl4A C44 H44A 133.2 . . ?
Cl3 C44 H44A 109.0 . . ?
Cl4 C44 H44A 109.0 . . ?
Cl4A C44 H44B 78.3 . . ?
Cl3 C44 H44B 109.0 . . ?
Cl4 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
Cl4A C44 H44C 123.4 . . ?
Cl3 C44 H44C 109.3 . . ?
Cl4 C44 H44C 137.6 . . ?
H44A C44 H44C 57.6 . . ?
H44B C44 H44C 52.7 . . ?
Cl4A C44 H44D 92.9 . . ?
Cl3 C44 H44D 109.1 . . ?
Cl4 C44 H44D 60.4 . . ?
H44A C44 H44D 52.9 . . ?
H44B C44 H44D 141.4 . . ?
H44C C44 H44D 107.7 . . ?
C44 Cl4 H44D 33.5 . . ?
Cl4A Cl4A C44 132(3) 3_556 . ?
O16 C45 H45A 109.5 . . ?
O16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C47 C48 115.5(7) . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
C48 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C47 117.3(7) . . ?
C49 C48 H48A 108.0 . . ?
C47 C48 H48A 108.0 . . ?
C49 C48 H48B 108.0 . . ?
C47 C48 H48B 108.0 . . ?
H48A C48 H48B 107.2 . . ?
C50 C49 C48 117.8(8) . . ?
C50 C49 H49A 107.9 . . ?
C48 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
C48 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
C51 C50 C49 121.2(13) . . ?
C51 C50 H50A 107.0 . . ?
C49 C50 H50A 107.0 . . ?
C51 C50 H50B 107.0 . . ?
C49 C50 H50B 107.0 . . ?
H50A C50 H50B 106.8 . . ?
C50 C51 C52 118.8(16) . . ?
C50 C51 H51A 107.6 . . ?
C52 C51 H51A 107.6 . . ?
C50 C51 H51B 107.6 . . ?
C52 C51 H51B 107.6 . . ?
H51A C51 H51B 107.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.887(2) . ?
Mn1 O5 1.910(2) . ?
Mn1 O1 1.955(2) . ?
Mn1 O3 1.956(2) . ?
Mn1 O4 2.110(2) . ?
Mn1 Mn4 2.7942(6) . ?
Mn1 Mn2 3.1490(6) . ?
Mn1 Mn3 3.1688(6) . ?
Mn2 O8 1.884(2) . ?
Mn2 O5 1.907(2) . ?
Mn2 N2 1.978(3) . ?
Mn2 O9 1.984(2) . ?
Mn2 O7 2.183(2) . ?
Mn2 O6 2.196(2) . ?
Mn2 Mn4 3.1932(7) . ?
Mn3 O11 1.877(2) . ?
Mn3 O2 1.9096(19) . ?
Mn3 N1 1.966(3) . ?
Mn3 O9 1.970(2) . ?
Mn3 O12 2.181(2) . ?
Mn3 O10 2.224(2) . ?
Mn3 Mn4 3.1361(7) . ?
Mn4 O5 1.888(2) . ?
Mn4 O2 1.904(2) . ?
Mn4 O13 1.946(2) . ?
Mn4 O14 1.949(2) . ?
Mn4 O15 2.081(2) . ?
N1 C36 1.283(4) . ?
N1 C35 1.471(4) . ?
N2 C32 1.273(4) . ?
N2 C33 1.462(4) . ?
O1 C1 1.287(4) . ?
O3 C6 1.287(4) . ?
O4 C11 1.270(4) . ?
O6 C1 1.243(4) . ?
O7 C16 1.244(4) . ?
O8 C26 1.325(4) . ?
O9 C34 1.439(3) . ?
O10 C21 1.247(4) . ?
O11 C42 1.326(4) . ?
O12 C6 1.238(4) . ?
O13 C21 1.287(4) . ?
O14 C16 1.281(4) . ?
O15 C11 1.268(4) . ?
C1 C2 1.521(5) . ?
C2 C5 1.521(5) . ?
C2 C4 1.529(5) . ?
C2 C3 1.538(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.527(4) . ?
C7 C8 1.520(5) . ?
C7 C10 1.522(5) . ?
C7 C9 1.538(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(4) . ?
C12 C15 1.499(5) . ?
C12 C13 1.512(5) . ?
C12 C14 1.545(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(4) . ?
C17 C19A 1.32(3) . ?
C17 C20A 1.49(3) . ?
C17 C19 1.511(8) . ?
C17 C18 1.520(6) . ?
C17 C20 1.543(8) . ?
C17 C18A 1.63(3) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.529(4) . ?
C22 C24 1.523(5) . ?
C22 C23 1.532(5) . ?
C22 C25 1.537(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.392(6) . ?
C26 C31 1.411(6) . ?
C27 C28 1.384(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.359(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.411(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.432(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(5) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.438(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.400(5) . ?
C37 C42 1.419(5) . ?
C38 C39 1.371(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.396(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.366(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.392(5) . ?
C41 H41A 0.9500 . ?
O16 C45 1.335(5) . ?
O16 H16 0.8400 . ?
C43 Cl1A 1.67(3) . ?
C43 Cl2 1.753(4) . ?
C43 Cl1 1.770(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9902 . ?
C44 Cl4A 1.37(3) . ?
C44 Cl3 1.714(6) . ?
C44 Cl4 1.787(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9899 . ?
Cl4 H44D 1.5571 . ?
Cl4A Cl4A 2.33(6) 3_556 ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.460(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.525(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.473(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.474(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.388(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.446(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
