#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309542.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_4309542
loop_
_publ_author_name
'Anastasios J. Tasiopoulos'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
[Mn12O12(OMe)2(O2CPh)16(H2O)2]2- Single-Molecule Magnets and Other Manganese
Compounds from a Reductive Aggregation Procedure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6338
_journal_paper_doi               10.1021/ic050868w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C147 H168 Cl2 Mn12 N2 O50'
_chemical_formula_weight         3493.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.982(2)
_cell_angle_beta                 111.329(2)
_cell_angle_gamma                108.680(2)
_cell_formula_units_Z            1
_cell_length_a                   16.3566(10)
_cell_length_b                   17.480(2)
_cell_length_c                   17.6166(11)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3982.5(6)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 199)'
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26397
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.7040
_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    1.348
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1649
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         17568
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                8580
_reflns_number_total             17568
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic050868wsi20050531_023714_2.cif
_cod_data_source_block           ts86
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3982.5(4)
_cod_database_code               4309542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.05225(6) 1.22859(4) 0.94121(5) 0.0501(2) Uani 1 1 d . . .
Mn2 Mn 0.19559(7) 1.28233(5) 1.15962(5) 0.0688(3) Uani 1 1 d . . .
Mn3 Mn 0.06778(5) 1.09650(4) 1.05447(4) 0.04292(18) Uani 1 1 d . . .
Mn4 Mn 0.22884(6) 1.16574(5) 1.27812(5) 0.0535(2) Uani 1 1 d . . .
Mn5 Mn -0.00825(5) 0.99274(4) 1.13376(4) 0.04360(18) Uani 1 1 d . . .
Mn6 Mn 0.11015(6) 0.95890(5) 1.26572(5) 0.0532(2) Uani 1 1 d . A .
O1 O 0.1906(3) 1.2619(2) 0.9587(2) 0.0600(9) Uani 1 1 d . B .
O2 O 0.0922(3) 1.3574(2) 1.0163(3) 0.0774(12) Uani 1 1 d . C .
O3 O 0.0772(2) 1.20316(18) 1.0461(2) 0.0489(8) Uani 1 1 d . . .
O4 O 0.2883(3) 1.2848(3) 1.0969(3) 0.0871(13) Uani 1 1 d . B .
O5 O 0.2019(4) 1.3940(2) 1.1560(3) 0.1080(18) Uani 1 1 d . C .
O6 O 0.3209(4) 1.3613(2) 1.2732(3) 0.1107(19) Uani 1 1 d . D .
O7 O 0.1111(4) 1.2946(3) 1.2281(3) 0.0960(15) Uani 1 1 d . . .
O8 O 0.1285(2) 1.08131(18) 0.98025(19) 0.0444(7) Uani 1 1 d . . .
O9 O 0.0517(2) 0.98532(17) 1.06123(18) 0.0419(7) Uani 1 1 d . . .
O10 O -0.0052(2) 1.09500(19) 1.1161(2) 0.0511(8) Uani 1 1 d . . .
O11 O 0.1870(2) 1.17329(19) 1.1649(2) 0.0523(8) Uani 1 1 d . . .
O12 O 0.3052(3) 1.0939(3) 1.2432(3) 0.0819(12) Uani 1 1 d . . .
O13 O 0.3573(3) 1.2732(3) 1.3320(3) 0.0790(11) Uani 1 1 d . D .
O14 O 0.1672(3) 1.2426(2) 1.3281(2) 0.0692(10) Uani 1 1 d . . .
O15 O 0.2882(3) 1.1712(3) 1.3993(3) 0.0792(11) Uani 1 1 d . . .
O16 O 0.1157(2) 1.0573(2) 1.2387(2) 0.0514(8) Uani 1 1 d . . .
O17 O -0.0770(2) 1.0058(2) 1.1997(2) 0.0514(8) Uani 1 1 d . . .
O18 O -0.0015(2) 0.89257(19) 1.1483(2) 0.0476(7) Uani 1 1 d . . .
O19 O 0.2126(3) 0.9439(3) 1.2159(3) 0.0836(12) Uani 1 1 d . . .
O20 O 0.0100(3) 0.9828(2) 1.3171(2) 0.0583(9) Uani 1 1 d . . .
O21 O 0.2233(3) 1.0320(3) 1.3900(2) 0.0647(9) Uani 1 1 d . . .
O22 O 0.0972(3) 0.8545(2) 1.2901(2) 0.0611(9) Uani 1 1 d . . .
O23 O -0.0242(3) 0.7340(2) 1.1589(3) 0.0772(11) Uani 1 1 d . . .
O25 O 0.0894(4) 0.7962(3) 1.0757(3) 0.0833(13) Uani 1 1 d . . .
O26 O 0.0795(6) 0.7985(6) 0.9136(6) 0.106(3) Uani 0.598(5) 1 d P A 3
C1 C 0.2665(4) 1.2680(3) 1.0180(4) 0.0590(13) Uani 1 1 d U . .
C2 C 0.3327(7) 1.2519(9) 0.9757(7) 0.070(3) Uani 0.645(15) 1 d PGU B 7
C3 C 0.2934(7) 1.2129(9) 0.8819(7) 0.102(4) Uani 0.645(15) 1 d PGU B 7
H3A H 0.2272 1.1993 0.8429 0.122 Uiso 0.645(15) 1 calc PR B 7
C4 C 0.3508(10) 1.1939(8) 0.8453(7) 0.145(6) Uani 0.645(15) 1 d PGU B 7
H4A H 0.3239 1.1673 0.7812 0.174 Uiso 0.645(15) 1 calc PR B 7
C5 C 0.4475(10) 1.2139(10) 0.9024(10) 0.134(6) Uani 0.645(15) 1 d PGU B 7
H5A H 0.4867 1.2009 0.8773 0.161 Uiso 0.645(15) 1 calc PR B 7
C6 C 0.4868(8) 1.2529(10) 0.9961(9) 0.145(6) Uani 0.645(15) 1 d PGU B 7
H6A H 0.5529 1.2665 1.0351 0.174 Uiso 0.645(15) 1 calc PR B 7
C7 C 0.4294(8) 1.2719(9) 1.0328(7) 0.114(5) Uani 0.645(15) 1 d PGU B 7
H7A H 0.4563 1.2986 1.0968 0.137 Uiso 0.645(15) 1 calc PR B 7
C2' C 0.3430(12) 1.2541(17) 1.0106(14) 0.079(5) Uani 0.355(15) 1 d PGU B 8
C3' C 0.3310(13) 1.2163(16) 0.9243(14) 0.092(6) Uani 0.355(15) 1 d PGU B 8
H3'A H 0.2689 1.1939 0.8720 0.110 Uiso 0.355(15) 1 calc PR B 8
C4' C 0.4101(18) 1.2112(19) 0.9147(18) 0.146(12) Uani 0.355(15) 1 d PGU B 8
H4'A H 0.4019 1.1854 0.8557 0.175 Uiso 0.355(15) 1 calc PR B 8
C5' C 0.5011(14) 1.244(2) 0.991(2) 0.161(10) Uani 0.355(15) 1 d PGU B 8
H5'A H 0.5551 1.2405 0.9847 0.193 Uiso 0.355(15) 1 calc PR B 8
C6' C 0.5130(11) 1.2818(16) 1.0776(19) 0.173(13) Uani 0.355(15) 1 d PGU B 8
H6'A H 0.5752 1.3042 1.1299 0.208 Uiso 0.355(15) 1 calc PR B 8
C7' C 0.4340(14) 1.2869(16) 1.0872(14) 0.130(10) Uani 0.355(15) 1 d PGU B 8
H7'A H 0.4422 1.3127 1.1462 0.155 Uiso 0.355(15) 1 calc PR B 8
C8 C 0.1493(5) 1.4112(3) 1.0967(4) 0.0623(14) Uani 1 1 d U . .
C9 C 0.1708(16) 1.5061(10) 1.1362(17) 0.064(4) Uani 0.55(6) 1 d PGU C 5
C10 C 0.1184(15) 1.5311(12) 1.0745(16) 0.078(5) Uani 0.55(6) 1 d PGU C 5
H10A H 0.0715 1.4877 1.0132 0.093 Uiso 0.55(6) 1 calc PR C 5
C11 C 0.1346(16) 1.6197(13) 1.1024(18) 0.104(5) Uani 0.55(6) 1 d PGU C 5
H11A H 0.0988 1.6368 1.0602 0.124 Uiso 0.55(6) 1 calc PR C 5
C12 C 0.2032(16) 1.6832(10) 1.1920(18) 0.108(6) Uani 0.55(6) 1 d PGU C 5
H12A H 0.2142 1.7438 1.2111 0.129 Uiso 0.55(6) 1 calc PR C 5
C13 C 0.256(2) 1.6582(12) 1.2537(14) 0.082(4) Uani 0.55(6) 1 d PGU C 5
H13A H 0.3024 1.7016 1.3149 0.098 Uiso 0.55(6) 1 calc PR C 5
C14 C 0.239(2) 1.5696(13) 1.2258(14) 0.070(4) Uani 0.55(6) 1 d PGU C 5
H14A H 0.2752 1.5525 1.2679 0.084 Uiso 0.55(6) 1 calc PR C 5
C9' C 0.1618(19) 1.5063(12) 1.1207(19) 0.059(5) Uani 0.45(6) 1 d PGU C 6
C10' C 0.204(3) 1.5611(17) 1.2128(19) 0.068(5) Uani 0.45(6) 1 d PGU C 6
H10B H 0.2233 1.5384 1.2558 0.081 Uiso 0.45(6) 1 calc PR C 6
C11' C 0.218(3) 1.6489(16) 1.2418(19) 0.076(5) Uani 0.45(6) 1 d PGU C 6
H11B H 0.2467 1.6864 1.3048 0.091 Uiso 0.45(6) 1 calc PR C 6
C12' C 0.1897(19) 1.6820(13) 1.179(2) 0.108(7) Uani 0.45(6) 1 d PGU C 6
H12B H 0.1992 1.7421 1.1987 0.129 Uiso 0.45(6) 1 calc PR C 6
C13' C 0.148(2) 1.6272(17) 1.087(2) 0.103(7) Uani 0.45(6) 1 d PGU C 6
H13B H 0.1282 1.6499 1.0436 0.123 Uiso 0.45(6) 1 calc PR C 6
C14' C 0.134(2) 1.5394(16) 1.0577(17) 0.075(6) Uani 0.45(6) 1 d PGU C 6
H14B H 0.1048 1.5019 0.9947 0.089 Uiso 0.45(6) 1 calc PR C 6
C15 C 0.3791(5) 1.3461(4) 1.3258(4) 0.0778(17) Uani 1 1 d U . .
C16 C 0.4725(7) 1.4275(6) 1.3784(6) 0.077(4) Uani 0.547(14) 1 d PGU D 1
C17 C 0.4953(8) 1.4967(6) 1.3531(7) 0.089(4) Uani 0.547(14) 1 d PGU D 1
H17A H 0.4470 1.4928 1.2997 0.106 Uiso 0.547(14) 1 calc PR D 1
C18 C 0.5889(9) 1.5717(6) 1.4058(8) 0.116(5) Uani 0.547(14) 1 d PGU D 1
H18A H 0.6045 1.6190 1.3885 0.140 Uiso 0.547(14) 1 calc PR D 1
C19 C 0.6596(7) 1.5775(7) 1.4839(8) 0.117(6) Uani 0.547(14) 1 d PGU D 1
H19A H 0.7235 1.6287 1.5199 0.141 Uiso 0.547(14) 1 calc PR D 1
C20 C 0.6368(7) 1.5083(9) 1.5093(6) 0.107(5) Uani 0.547(14) 1 d PGU D 1
H20A H 0.6851 1.5122 1.5626 0.128 Uiso 0.547(14) 1 calc PR D 1
C21 C 0.5432(7) 1.4333(7) 1.4565(6) 0.085(4) Uani 0.547(14) 1 d PGU D 1
H21A H 0.5277 1.3860 1.4739 0.102 Uiso 0.547(14) 1 calc PR D 1
C16' C 0.4944(7) 1.4050(7) 1.3981(8) 0.065(4) Uani 0.453(14) 1 d PGU D 2
C17' C 0.5519(8) 1.3812(9) 1.4577(7) 0.088(5) Uani 0.453(14) 1 d PGU D 2
H17B H 0.5231 1.3236 1.4558 0.105 Uiso 0.453(14) 1 calc PR D 2
C18' C 0.6514(8) 1.4417(12) 1.5201(7) 0.129(7) Uani 0.453(14) 1 d PGU D 2
H18B H 0.6907 1.4255 1.5608 0.155 Uiso 0.453(14) 1 calc PR D 2
C19' C 0.6934(7) 1.5260(11) 1.5228(10) 0.143(9) Uani 0.453(14) 1 d PGU D 2
H19B H 0.7615 1.5673 1.5654 0.171 Uiso 0.453(14) 1 calc PR D 2
C20' C 0.6359(10) 1.5497(7) 1.4632(12) 0.128(7) Uani 0.453(14) 1 d PGU D 2
H20B H 0.6647 1.6073 1.4651 0.153 Uiso 0.453(14) 1 calc PR D 2
C21' C 0.5364(9) 1.4892(7) 1.4008(11) 0.102(6) Uani 0.453(14) 1 d PGU D 2
H21B H 0.4971 1.5055 1.3601 0.122 Uiso 0.453(14) 1 calc PR D 2
C22 C 0.2111(5) 1.0607(4) 1.0078(5) 0.099(2) Uani 1 1 d U . .
H22A H 0.2330 1.0552 0.9626 0.149 Uiso 1 1 calc R . .
H22B H 0.1896 1.0038 1.0124 0.149 Uiso 1 1 calc R . .
H22C H 0.2663 1.1092 1.0671 0.149 Uiso 1 1 calc R . .
C23 C 0.1154(4) 1.2763(3) 1.2939(4) 0.0670(14) Uani 1 1 d U . .
C24 C 0.0581(4) 1.2997(3) 1.3369(4) 0.0681(14) Uani 1 1 d U . .
C25 C 0.0150(6) 1.3524(4) 1.3170(5) 0.090(2) Uani 1 1 d U . .
H25A H 0.0230 1.3748 1.2754 0.108 Uiso 1 1 calc R . .
C26 C -0.0391(6) 1.3738(5) 1.3550(6) 0.114(3) Uani 1 1 d U . .
H26A H -0.0683 1.4102 1.3399 0.136 Uiso 1 1 calc R . .
C27 C -0.0503(7) 1.3414(6) 1.4159(7) 0.131(3) Uani 1 1 d U . .
H27A H -0.0849 1.3577 1.4452 0.157 Uiso 1 1 calc R . .
C28 C -0.0111(7) 1.2854(6) 1.4336(7) 0.128(3) Uani 1 1 d U . .
H28A H -0.0233 1.2595 1.4718 0.153 Uiso 1 1 calc R . .
C29 C 0.0458(5) 1.2661(4) 1.3969(5) 0.093(2) Uani 1 1 d U . .
H29A H 0.0759 1.2303 1.4125 0.112 Uiso 1 1 calc R . .
C30 C 0.2855(6) 1.0182(5) 1.2206(6) 0.0377(18) Uani 0.50 1 d PU A .
C31 C 0.3462(5) 0.9926(4) 1.1832(5) 0.064(2) Uani 0.598(5) 1 d PGU A 3
C32 C 0.3442(6) 0.9095(4) 1.1680(6) 0.081(3) Uani 0.598(5) 1 d PGU A 3
H32A H 0.3041 0.8688 1.1815 0.097 Uiso 0.598(5) 1 calc PR A 3
C33 C 0.4010(7) 0.8860(5) 1.1330(6) 0.095(4) Uani 0.598(5) 1 d PGU A 3
H33A H 0.3996 0.8292 1.1226 0.113 Uiso 0.598(5) 1 calc PR A 3
C34 C 0.4597(6) 0.9457(6) 1.1132(6) 0.113(4) Uani 0.598(5) 1 d PGU A 3
H34A H 0.4985 0.9296 1.0893 0.135 Uiso 0.598(5) 1 calc PR A 3
C35 C 0.4617(6) 1.0288(5) 1.1285(6) 0.117(5) Uani 0.598(5) 1 d PGU A 3
H35A H 0.5019 1.0695 1.1150 0.140 Uiso 0.598(5) 1 calc PR A 3
C36 C 0.4050(6) 1.0522(4) 1.1635(6) 0.094(4) Uani 0.598(5) 1 d PGU A 3
H36A H 0.4063 1.1090 1.1739 0.113 Uiso 0.598(5) 1 calc PR A 3
C31' C 0.2312(13) 0.8523(11) 1.0886(11) 0.118(6) Uani 0.402(5) 1 d PGU A 4
C32' C 0.3341(13) 0.9035(11) 1.1374(11) 0.117(6) Uani 0.402(5) 1 d PGU A 4
H32B H 0.3671 0.9390 1.2013 0.141 Uiso 0.402(5) 1 calc PR A 4
C33' C 0.3887(12) 0.9028(16) 1.0926(18) 0.225(17) Uani 0.402(5) 1 d PGU A 4
H33B H 0.4590 0.9378 1.1260 0.270 Uiso 0.402(5) 1 calc PR A 4
C34' C 0.3404(19) 0.8509(19) 0.9991(18) 0.41(3) Uani 0.402(5) 1 d PGU A 4
H34B H 0.3777 0.8504 0.9686 0.487 Uiso 0.402(5) 1 calc PR A 4
C35' C 0.237(2) 0.7996(18) 0.9504(12) 0.33(3) Uani 0.402(5) 1 d PGU A 4
H35B H 0.2045 0.7642 0.8864 0.391 Uiso 0.402(5) 1 calc PR A 4
C36' C 0.1829(13) 0.8003(14) 0.9951(12) 0.237(18) Uani 0.402(5) 1 d PGU A 4
H36B H 0.1125 0.7653 0.9617 0.284 Uiso 0.402(5) 1 calc PR A 4
C37 C -0.0556(4) 1.0035(3) 1.2767(3) 0.0541(12) Uani 1 1 d U A .
C38 C -0.1135(4) 1.0268(3) 1.3183(3) 0.0576(12) Uani 1 1 d U . .
C39 C -0.1890(5) 1.0440(4) 1.2730(4) 0.0747(16) Uani 1 1 d U A .
H39A H -0.2048 1.0395 1.2139 0.090 Uiso 1 1 calc R . .
C40 C -0.2418(5) 1.0678(5) 1.3124(5) 0.094(2) Uani 1 1 d U . .
H40A H -0.2941 1.0788 1.2801 0.112 Uiso 1 1 calc R A .
C41 C -0.2188(6) 1.0754(5) 1.3978(5) 0.095(2) Uani 1 1 d U A .
H41A H -0.2551 1.0914 1.4250 0.114 Uiso 1 1 calc R . .
C42 C -0.1425(5) 1.0597(5) 1.4442(5) 0.094(2) Uani 1 1 d U . .
H42A H -0.1254 1.0665 1.5042 0.112 Uiso 1 1 calc R A .
C43 C -0.0909(5) 1.0344(4) 1.4048(4) 0.0767(16) Uani 1 1 d U A .
H43A H -0.0397 1.0221 1.4367 0.092 Uiso 1 1 calc R . .
C44 C 0.2841(4) 1.1148(4) 1.4322(4) 0.0674(14) Uani 1 1 d U A .
C45 C 0.3598(5) 1.1523(5) 1.5292(4) 0.0819(17) Uani 1 1 d U . .
C46 C 0.3589(6) 1.0973(6) 1.5708(5) 0.113(3) Uani 1 1 d U A .
H46A H 0.3084 1.0363 1.5385 0.135 Uiso 1 1 calc R . .
C47 C 0.4323(7) 1.1300(7) 1.6613(6) 0.151(4) Uani 1 1 d U . .
H47A H 0.4339 1.0918 1.6905 0.182 Uiso 1 1 calc R A .
C48 C 0.5029(8) 1.2209(8) 1.7065(6) 0.170(5) Uani 1 1 d U A .
H48A H 0.5521 1.2450 1.7683 0.203 Uiso 1 1 calc R . .
C49 C 0.5034(7) 1.2759(7) 1.6653(6) 0.158(4) Uani 1 1 d U . .
H49A H 0.5522 1.3375 1.6971 0.190 Uiso 1 1 calc R A .
C50 C 0.4310(6) 1.2399(6) 1.5757(5) 0.119(3) Uani 1 1 d U A .
H50A H 0.4310 1.2775 1.5457 0.143 Uiso 1 1 calc R . .
C51 C 0.0392(4) 0.7716(4) 1.2410(4) 0.0591(13) Uani 1 1 d U A .
C52 C 0.0534(4) 0.7107(4) 1.2865(4) 0.0610(13) Uani 1 1 d U . .
C53 C -0.0018(5) 0.6190(4) 1.2360(4) 0.0740(16) Uani 1 1 d U A .
H53A H -0.0506 0.5941 1.1740 0.089 Uiso 1 1 calc R . .
C54 C 0.0136(6) 0.5626(5) 1.2754(5) 0.094(2) Uani 1 1 d U . .
H54A H -0.0251 0.4991 1.2409 0.113 Uiso 1 1 calc R A .
C55 C 0.0837(6) 0.5987(5) 1.3625(5) 0.101(2) Uani 1 1 d U A .
H55A H 0.0955 0.5600 1.3889 0.121 Uiso 1 1 calc R . .
C56 C 0.1392(6) 0.6907(5) 1.4149(5) 0.098(2) Uani 1 1 d U . .
H56A H 0.1877 0.7155 1.4770 0.117 Uiso 1 1 calc R A .
C57 C 0.1224(5) 0.7465(4) 1.3744(4) 0.0743(16) Uani 1 1 d U A .
H57A H 0.1600 0.8101 1.4091 0.089 Uiso 1 1 calc R . .
C58 C 0.2342(14) 0.7868(15) 0.8664(14) 0.160(9) Uani 0.50 1 d PU E 9
H58A H 0.1699 0.7736 0.8173 0.192 Uiso 0.50 1 calc PR E 9
H58B H 0.2546 0.8399 0.9213 0.192 Uiso 0.50 1 calc PR E 9
C59 C 0.1611(13) 0.8520(11) 1.1278(11) 0.070(4) Uani 0.402(5) 1 d PU A 4
Cl1 Cl 0.2196(4) 0.6827(4) 0.8927(4) 0.1575(19) Uani 0.50 1 d P E 9
Cl2 Cl 0.3115(6) 0.8067(6) 0.8377(6) 0.231(4) Uani 0.50 1 d P E 9
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
O18 Mn1 O3 97.26(12) 2_577 . ?
O18 Mn1 O23 88.53(14) 2_577 2_577 ?
O3 Mn1 O23 173.41(14) . 2_577 ?
O18 Mn1 O2 170.38(14) 2_577 . ?
O3 Mn1 O2 91.60(14) . . ?
O23 Mn1 O2 82.43(16) 2_577 . ?
O18 Mn1 O1 91.21(14) 2_577 . ?
O3 Mn1 O1 95.02(14) . . ?
O23 Mn1 O1 87.99(16) 2_577 . ?
O2 Mn1 O1 91.73(16) . . ?
O18 Mn1 O25 92.22(15) 2_577 2_577 ?
O3 Mn1 O25 87.09(16) . 2_577 ?
O23 Mn1 O25 89.54(18) 2_577 2_577 ?
O2 Mn1 O25 84.48(16) . 2_577 ?
O1 Mn1 O25 175.72(14) . 2_577 ?
O11 Mn2 O3 83.18(13) . . ?
O11 Mn2 O5 178.23(19) . . ?
O3 Mn2 O5 96.77(17) . . ?
O11 Mn2 O6 95.80(17) . . ?
O3 Mn2 O6 176.9(2) . . ?
O5 Mn2 O6 84.3(2) . . ?
O11 Mn2 O7 92.78(14) . . ?
O3 Mn2 O7 91.28(16) . . ?
O5 Mn2 O7 85.45(19) . . ?
O6 Mn2 O7 91.7(2) . . ?
O11 Mn2 O4 92.21(15) . . ?
O3 Mn2 O4 92.22(14) . . ?
O5 Mn2 O4 89.6(2) . . ?
O6 Mn2 O4 84.9(2) . . ?
O7 Mn2 O4 174.22(16) . . ?
O11 Mn2 Mn3 41.63(10) . . ?
O3 Mn2 Mn3 41.58(8) . . ?
O5 Mn2 Mn3 138.24(15) . . ?
O6 Mn2 Mn3 137.42(14) . . ?
O7 Mn2 Mn3 91.52(13) . . ?
O4 Mn2 Mn3 94.15(11) . . ?
O3 Mn3 O11 84.51(13) . . ?
O3 Mn3 O10 95.90(13) . . ?
O11 Mn3 O10 90.55(14) . . ?
O3 Mn3 O9 177.31(14) . . ?
O11 Mn3 O9 97.43(12) . . ?
O10 Mn3 O9 82.24(12) . . ?
O3 Mn3 O8 89.07(12) . . ?
O11 Mn3 O8 95.97(14) . . ?
O10 Mn3 O8 172.16(13) . . ?
O9 Mn3 O8 92.57(12) . . ?
O3 Mn3 O9 96.85(13) . 2_577 ?
O11 Mn3 O9 177.25(13) . 2_577 ?
O10 Mn3 O9 91.68(13) . 2_577 ?
O9 Mn3 O9 81.30(12) . 2_577 ?
O8 Mn3 O9 81.68(12) . 2_577 ?
O3 Mn3 Mn2 42.31(10) . . ?
O11 Mn3 Mn2 42.22(9) . . ?
O10 Mn3 Mn2 93.14(10) . . ?
O9 Mn3 Mn2 139.53(9) . . ?
O8 Mn3 Mn2 94.61(9) . . ?
O9 Mn3 Mn2 139.16(8) 2_577 . ?
O3 Mn3 Mn5 137.16(10) . . ?
O11 Mn3 Mn5 91.41(9) . . ?
O10 Mn3 Mn5 41.39(8) . . ?
O9 Mn3 Mn5 41.16(8) . . ?
O8 Mn3 Mn5 133.73(8) . . ?
O9 Mn3 Mn5 89.22(8) 2_577 . ?
Mn2 Mn3 Mn5 119.80(3) . . ?
O3 Mn3 Mn5 91.46(9) . 2_577 ?
O11 Mn3 Mn5 137.33(11) . 2_577 ?
O10 Mn3 Mn5 132.08(10) . 2_577 ?
O9 Mn3 Mn5 88.37(8) . 2_577 ?
O8 Mn3 Mn5 41.41(9) . 2_577 ?
O9 Mn3 Mn5 40.39(9) 2_577 2_577 ?
Mn2 Mn3 Mn5 121.91(3) . 2_577 ?
Mn5 Mn3 Mn5 118.28(3) . 2_577 ?
O3 Mn3 Mn3 137.33(11) . 2_577 ?
O11 Mn3 Mn3 138.17(9) . 2_577 ?
O10 Mn3 Mn3 86.03(10) . 2_577 ?
O9 Mn3 Mn3 40.79(9) . 2_577 ?
O8 Mn3 Mn3 86.21(9) . 2_577 ?
O9 Mn3 Mn3 40.51(7) 2_577 2_577 ?
Mn2 Mn3 Mn3 179.06(5) . 2_577 ?
Mn5 Mn3 Mn3 59.75(3) . 2_577 ?
Mn5 Mn3 Mn3 58.53(3) 2_577 2_577 ?
O16 Mn4 O11 97.38(14) . . ?
O16 Mn4 O15 90.00(15) . . ?
O11 Mn4 O15 172.55(16) . . ?
O16 Mn4 O13 171.55(15) . . ?
O11 Mn4 O13 90.06(16) . . ?
O15 Mn4 O13 82.50(17) . . ?
O16 Mn4 O14 90.74(15) . . ?
O11 Mn4 O14 95.09(14) . . ?
O15 Mn4 O14 85.78(16) . . ?
O13 Mn4 O14 92.59(16) . . ?
O16 Mn4 O12 92.14(14) . . ?
O11 Mn4 O12 90.50(15) . . ?
O15 Mn4 O12 88.21(17) . . ?
O13 Mn4 O12 83.77(16) . . ?
O14 Mn4 O12 173.33(16) . . ?
O16 Mn5 O18 83.96(13) . . ?
O16 Mn5 O9 90.77(14) . . ?
O18 Mn5 O9 91.41(12) . . ?
O16 Mn5 O10 94.12(14) . . ?
O18 Mn5 O10 174.41(14) . . ?
O9 Mn5 O10 83.36(12) . . ?
O16 Mn5 O17 93.10(14) . . ?
O18 Mn5 O17 94.21(13) . . ?
O9 Mn5 O17 173.49(12) . . ?
O10 Mn5 O17 91.13(13) . . ?
O16 Mn5 O8 173.02(14) . 2_577 ?
O18 Mn5 O8 92.19(13) . 2_577 ?
O9 Mn5 O8 83.49(13) . 2_577 ?
O10 Mn5 O8 89.17(13) . 2_577 ?
O17 Mn5 O8 92.99(14) . 2_577 ?
O16 Mn5 Mn6 42.65(9) . . ?
O18 Mn5 Mn6 42.30(10) . . ?
O9 Mn5 Mn6 98.65(9) . . ?
O10 Mn5 Mn6 136.52(11) . . ?
O17 Mn5 Mn6 87.73(9) . . ?
O8 Mn5 Mn6 134.30(8) 2_577 . ?
O16 Mn5 Mn3 89.31(9) . . ?
O18 Mn5 Mn3 133.29(10) . . ?
O9 Mn5 Mn3 42.39(8) . . ?
O10 Mn5 Mn3 41.29(10) . . ?
O17 Mn5 Mn3 132.37(9) . . ?
O8 Mn5 Mn3 89.11(9) 2_577 . ?
Mn6 Mn5 Mn3 122.79(3) . . ?
O16 Mn5 Mn3 132.16(10) . 2_577 ?
O18 Mn5 Mn3 89.82(9) . 2_577 ?
O9 Mn5 Mn3 41.88(9) . 2_577 ?
O10 Mn5 Mn3 87.59(9) . 2_577 ?
O17 Mn5 Mn3 134.71(10) . 2_577 ?
O8 Mn5 Mn3 41.74(9) 2_577 2_577 ?
Mn6 Mn5 Mn3 122.45(3) . 2_577 ?
Mn3 Mn5 Mn3 61.72(3) . 2_577 ?
O18 Mn6 O16 82.83(12) . . ?
O18 Mn6 O22 94.83(14) . . ?
O16 Mn6 O22 177.15(15) . . ?
O18 Mn6 O21 176.92(15) . . ?
O16 Mn6 O21 95.45(14) . . ?
O22 Mn6 O21 86.81(15) . . ?
O18 Mn6 O19 93.11(15) . . ?
O16 Mn6 O19 91.36(14) . . ?
O22 Mn6 O19 90.40(15) . . ?
O21 Mn6 O19 89.48(16) . . ?
O18 Mn6 O20 87.70(13) . . ?
O16 Mn6 O20 85.33(13) . . ?
O22 Mn6 O20 92.95(13) . . ?
O21 Mn6 O20 89.62(14) . . ?
O19 Mn6 O20 176.48(14) . . ?
O18 Mn6 Mn5 42.02(8) . . ?
O16 Mn6 Mn5 41.79(10) . . ?
O22 Mn6 Mn5 135.60(11) . . ?
O21 Mn6 Mn5 135.78(11) . . ?
O19 Mn6 Mn5 100.02(9) . . ?
O20 Mn6 Mn5 78.30(8) . . ?
C1 O1 Mn1 132.6(3) . . ?
C8 O2 Mn1 134.4(3) . . ?
Mn3 O3 Mn2 96.11(13) . . ?
Mn3 O3 Mn1 129.26(16) . . ?
Mn2 O3 Mn1 121.03(15) . . ?
C1 O4 Mn2 129.3(4) . . ?
C8 O5 Mn2 133.0(4) . . ?
C15 O6 Mn2 132.3(4) . . ?
C23 O7 Mn2 127.7(4) . . ?
C22 O8 Mn5 123.3(3) . 2_577 ?
C22 O8 Mn3 120.2(3) . . ?
Mn5 O8 Mn3 96.84(14) 2_577 . ?
Mn5 O9 Mn3 96.46(12) . . ?
Mn5 O9 Mn3 97.72(14) . 2_577 ?
Mn3 O9 Mn3 98.70(12) . 2_577 ?
Mn3 O10 Mn5 97.32(14) . . ?
Mn3 O11 Mn2 96.15(13) . . ?
Mn3 O11 Mn4 128.99(17) . . ?
Mn2 O11 Mn4 121.18(16) . . ?
C30 O12 Mn4 131.1(5) . . ?
C15 O13 Mn4 131.9(4) . . ?
C23 O14 Mn4 132.8(4) . . ?
C44 O15 Mn4 136.4(4) . . ?
Mn5 O16 Mn6 95.56(14) . . ?
Mn5 O16 Mn4 131.54(16) . . ?
Mn6 O16 Mn4 128.66(17) . . ?
C37 O17 Mn5 126.8(3) . . ?
Mn5 O18 Mn6 95.67(14) . . ?
Mn5 O18 Mn1 130.54(16) . 2_577 ?
Mn6 O18 Mn1 129.32(15) . 2_577 ?
C30 O19 C59 115.6(7) . . ?
C30 O19 Mn6 121.7(4) . . ?
C59 O19 Mn6 112.5(7) . . ?
C37 O20 Mn6 122.3(3) . . ?
C44 O21 Mn6 131.2(3) . . ?
C51 O22 Mn6 131.9(3) . . ?
C51 O23 Mn1 134.8(3) . 2_577 ?
C59 O25 Mn1 129.3(9) . 2_577 ?
O4 C1 O1 126.6(6) . . ?
O4 C1 C2' 103.9(10) . . ?
O1 C1 C2' 129.4(10) . . ?
O4 C1 C2 124.4(6) . . ?
O1 C1 C2 109.0(6) . . ?
C2' C1 C2 20.7(8) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 119.3(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1 118.4(12) . . ?
C7' C2' C1 121.2(12) . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C7' C6' H6'A 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C2' C7' H7'A 120.0 . . ?
O2 C8 O5 124.5(5) . . ?
O2 C8 C9 124.6(11) . . ?
O5 C8 C9 110.8(11) . . ?
O2 C8 C9' 114.9(12) . . ?
O5 C8 C9' 120.3(12) . . ?
C9 C8 C9' 9.8(17) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 114.3(14) . . ?
C14 C9 C8 125.6(14) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
C10' C9' C14' 120.0 . . ?
C10' C9' C8 115.4(15) . . ?
C14' C9' C8 124.6(15) . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12B 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' H13B 120.0 . . ?
C14' C13' H13B 120.0 . . ?
C13' C14' C9' 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C9' C14' H14B 120.0 . . ?
O6 C15 O13 124.7(6) . . ?
O6 C15 C16 106.6(7) . . ?
O13 C15 C16 128.7(8) . . ?
O6 C15 C16' 132.2(7) . . ?
O13 C15 C16' 103.1(7) . . ?
C16 C15 C16' 25.8(5) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 123.5(6) . . ?
C21 C16 C15 116.5(6) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' C15 126.6(7) . . ?
C21' C16' C15 113.4(7) . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17B 120.0 . . ?
C16' C17' H17B 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C20' C21' C16' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C16' C21' H21B 120.0 . . ?
O8 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O14 C23 O7 125.1(6) . . ?
O14 C23 C24 116.7(5) . . ?
O7 C23 C24 118.1(5) . . ?
C25 C24 C29 119.1(6) . . ?
C25 C24 C23 121.3(5) . . ?
C29 C24 C23 119.6(5) . . ?
C26 C25 C24 122.2(6) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C27 118.8(7) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C28 C27 C26 119.6(8) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 121.2(7) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C24 119.0(6) . . ?
C28 C29 H29A 120.5 . . ?
C24 C29 H29A 120.5 . . ?
O12 C30 O19 134.0(7) . . ?
O12 C30 C31 113.3(7) . . ?
O19 C30 C31 112.5(6) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 120.3(5) . . ?
C36 C31 C30 119.7(5) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C32' C31' C36' 120.0 . . ?
C32' C31' C59 125.5(13) . . ?
C36' C31' C59 114.3(13) . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C35' C34' C33' 120.0 . . ?
C35' C34' H34B 120.0 . . ?
C33' C34' H34B 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C35' C36' C31' 120.0 . . ?
C35' C36' H36B 120.0 . . ?
C31' C36' H36B 120.0 . . ?
O20 C37 O17 124.5(4) . . ?
O20 C37 C38 120.0(4) . . ?
O17 C37 C38 115.5(4) . . ?
C39 C38 C43 118.8(5) . . ?
C39 C38 C37 120.7(5) . . ?
C43 C38 C37 120.5(5) . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C43 C42 C41 120.8(6) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C38 119.9(6) . . ?
C42 C43 H43A 120.0 . . ?
C38 C43 H43A 120.0 . . ?
O21 C44 O15 125.9(5) . . ?
O21 C44 C45 118.8(5) . . ?
O15 C44 C45 115.3(6) . . ?
C50 C45 C46 119.9(7) . . ?
C50 C45 C44 120.8(6) . . ?
C46 C45 C44 119.3(6) . . ?
C45 C46 C47 120.4(8) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C48 C47 C46 117.4(8) . . ?
C48 C47 H47A 121.3 . . ?
C46 C47 H47A 121.3 . . ?
C49 C48 C47 122.2(9) . . ?
C49 C48 H48A 118.9 . . ?
C47 C48 H48A 118.9 . . ?
C48 C49 C50 118.1(9) . . ?
C48 C49 H49A 120.9 . . ?
C50 C49 H49A 120.9 . . ?
C45 C50 C49 121.9(8) . . ?
C45 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
O23 C51 O22 127.3(4) . . ?
O23 C51 C52 117.0(5) . . ?
O22 C51 C52 115.6(5) . . ?
C57 C52 C53 120.3(5) . . ?
C57 C52 C51 120.3(5) . . ?
C53 C52 C51 119.4(5) . . ?
C52 C53 C54 120.1(6) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 119.3(7) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C54 C55 C56 121.6(6) . . ?
C54 C55 H55A 119.2 . . ?
C56 C55 H55A 119.2 . . ?
C55 C56 C57 118.4(7) . . ?
C55 C56 H56A 120.8 . . ?
C57 C56 H56A 120.8 . . ?
C52 C57 C56 120.3(6) . . ?
C52 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
Cl2 C58 Cl1 109.0(12) . . ?
Cl2 C58 H58A 109.9 . . ?
Cl1 C58 H58A 109.9 . . ?
Cl2 C58 H58B 109.9 . . ?
Cl1 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O25 C59 C31' 105.8(13) . . ?
O25 C59 O19 142.2(13) . . ?
C31' C59 O19 109.7(13) . . ?
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 O18 1.935(3) 2_577 ?
Mn1 O3 1.948(3) . ?
Mn1 O23 1.997(4) 2_577 ?
Mn1 O2 2.009(4) . ?
Mn1 O1 2.026(4) . ?
Mn1 O25 2.105(5) 2_577 ?
Mn2 O11 1.897(3) . ?
Mn2 O3 1.900(3) . ?
Mn2 O5 1.942(4) . ?
Mn2 O6 1.948(5) . ?
Mn2 O7 2.161(5) . ?
Mn2 O4 2.173(5) . ?
Mn2 Mn3 2.8059(10) . ?
Mn3 O3 1.873(3) . ?
Mn3 O11 1.875(3) . ?
Mn3 O10 1.882(3) . ?
Mn3 O9 1.919(2) . ?
Mn3 O8 1.921(3) . ?
Mn3 O9 1.930(3) 2_577 ?
Mn3 Mn5 2.8286(9) . ?
Mn3 Mn5 2.8647(9) 2_577 ?
Mn3 Mn3 2.9203(13) 2_577 ?
Mn4 O16 1.895(3) . ?
Mn4 O11 1.917(3) . ?
Mn4 O15 1.956(4) . ?
Mn4 O13 1.970(4) . ?
Mn4 O14 2.111(4) . ?
Mn4 O12 2.157(4) . ?
Mn5 O16 1.860(3) . ?
Mn5 O18 1.869(3) . ?
Mn5 O9 1.873(3) . ?
Mn5 O10 1.886(3) . ?
Mn5 O17 1.906(3) . ?
Mn5 O8 1.909(3) 2_577 ?
Mn5 Mn6 2.7787(9) . ?
Mn5 Mn3 2.8647(9) 2_577 ?
Mn6 O18 1.879(3) . ?
Mn6 O16 1.891(3) . ?
Mn6 O22 1.953(3) . ?
Mn6 O21 1.961(4) . ?
Mn6 O19 2.208(4) . ?
Mn6 O20 2.233(4) . ?
O1 C1 1.247(6) . ?
O2 C8 1.226(7) . ?
O4 C1 1.222(6) . ?
O5 C8 1.266(7) . ?
O6 C15 1.221(8) . ?
O7 C23 1.269(6) . ?
O8 C22 1.456(7) . ?
O8 Mn5 1.909(3) 2_577 ?
O9 Mn3 1.930(3) 2_577 ?
O12 C30 1.165(8) . ?
O13 C15 1.257(7) . ?
O14 C23 1.255(6) . ?
O15 C44 1.271(6) . ?
O17 C37 1.288(5) . ?
O18 Mn1 1.935(3) 2_577 ?
O19 C30 1.412(9) . ?
O19 C59 1.583(16) . ?
O20 C37 1.275(6) . ?
O21 C44 1.259(6) . ?
O22 C51 1.257(6) . ?
O23 C51 1.244(6) . ?
O23 Mn1 1.997(4) 2_577 ?
O25 C59 1.077(18) . ?
O25 Mn1 2.105(5) 2_577 ?
C1 C2' 1.392(13) . ?
C1 C2 1.573(8) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.3900 . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9500 . ?
C8 C9 1.474(15) . ?
C8 C9' 1.521(18) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C9' C10' 1.3900 . ?
C9' C14' 1.3900 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12B 0.9500 . ?
C13' C14' 1.3900 . ?
C13' H13B 0.9500 . ?
C14' H14B 0.9500 . ?
C15 C16 1.439(8) . ?
C15 C16' 1.589(11) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' H17B 0.9500 . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9500 . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.488(8) . ?
C24 C25 1.372(7) . ?
C24 C29 1.386(8) . ?
C25 C26 1.370(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(10) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.489(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C31' C32' 1.3900 . ?
C31' C36' 1.3900 . ?
C31' C59 1.538(19) . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' C35' 1.3900 . ?
C34' H34B 0.9500 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' H36B 0.9500 . ?
C37 C38 1.478(7) . ?
C38 C39 1.379(7) . ?
C38 C43 1.386(7) . ?
C39 C40 1.381(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(8) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.485(8) . ?
C45 C50 1.359(9) . ?
C45 C46 1.361(9) . ?
C46 C47 1.405(10) . ?
C46 H46A 0.9500 . ?
C47 C48 1.397(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.356(12) . ?
C48 H48A 0.9500 . ?
C49 C50 1.380(10) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.523(6) . ?
C52 C57 1.344(8) . ?
C52 C53 1.371(8) . ?
C53 C54 1.387(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.339(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(9) . ?
C55 H55A 0.9500 . ?
C56 C57 1.396(7) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 Cl2 1.502(19) . ?
C58 Cl1 1.96(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
