#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000357.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_5000357
loop_
_publ_author_name
'Colette Boskovic'
'Euan K. Brechin'
'William E. Streib'
'Kirsten Folting'
'John C. Bollinger'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
Single-Molecule Magnets: A New Family of Mn12 Clusters of Formula
[Mn12O8X4(O2CPh)8L6]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3725
_journal_page_last               3736
_journal_paper_doi               10.1021/ja012403k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'(C98 H88 Br4 Mn12 N6 O30), 2(C4 H10 O), 1.4(C H2 Cl2)'
_chemical_formula_sum            'C107.4 H110.8 Br4 Cl2.8 Mn12 N6 O32'
_chemical_formula_weight         3075.82
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.1530(6)
_cell_length_b                   41.1530(6)
_cell_length_c                   14.3127(3)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    112
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      2.282
_cell_volume                     24239.5(7)
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 44.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87406
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  400
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  .773
_exptl_absorpt_correction_T_min  .561
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12486
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .40
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [σ²(Fo²)+(0.05Fo²)²]⁻¹
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                9560
_reflns_number_total             13912
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C107.40 H110.80 Br4 Cl2.80 Mn12 N6 O32'
_cod_database_code               5000357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.720018(16) 0.232571(16) 0.29473(5) 0.01722(15) Uani 1 1 d . . .
Mn2 Mn 0.712786(16) 0.308598(16) 0.15696(5) 0.01924(15) Uani 1 1 d . . .
Mn3 Mn 0.753589(16) 0.203480(16) 0.12939(5) 0.01812(15) Uani 1 1 d . . .
Mn4 Mn 0.679819(16) 0.230900(16) 0.09073(5) 0.02058(16) Uani 1 1 d . . .
Mn5 Mn 0.740274(17) 0.266888(16) -0.00315(5) 0.01952(16) Uani 1 1 d . . .
Mn6 Mn 0.666463(17) 0.296578(18) -0.02520(5) 0.02434(17) Uani 1 1 d . . .
Br7 Br 0.726442(14) 0.202732(13) -0.04677(4) 0.03630(14) Uani 1 1 d . . .
Br8 Br 0.636292(15) 0.308832(15) -0.17988(4) 0.04281(16) Uani 1 1 d . . .
O9 O 0.76335(7) 0.21859(7) 0.2664(2) 0.0178(6) Uani 1 1 d . . .
O10 O 0.70209(7) 0.27189(7) 0.0750(2) 0.0201(7) Uani 1 1 d . . .
O11 O 0.71112(7) 0.21573(7) 0.1732(2) 0.0198(7) Uani 1 1 d . . .
O12 O 0.76521(7) 0.24657(7) 0.0927(2) 0.0190(6) Uani 1 1 d . . .
O13 O 0.67529(7) 0.24690(7) 0.3219(2) 0.0230(7) Uani 1 1 d . . .
C14 C 0.64879(11) 0.24447(10) 0.2788(3) 0.0192(9) Uani 1 1 d . . .
O15 O 0.64489(8) 0.24009(8) 0.1940(2) 0.0286(8) Uani 1 1 d . . .
C16 C 0.61851(12) 0.24756(11) 0.3371(3) 0.0250(10) Uani 1 1 d . . .
C17 C 0.58785(12) 0.24876(12) 0.2954(4) 0.0298(11) Uani 1 1 d . . .
H17 H 0.5860 0.2469 0.2309 0.036 Uiso 1 1 calc R . .
C18 C 0.56034(13) 0.25271(14) 0.3492(4) 0.0408(14) Uani 1 1 d . . .
H18 H 0.5400 0.2538 0.3209 0.049 Uiso 1 1 calc R . .
C19 C 0.56300(13) 0.25502(14) 0.4455(4) 0.0419(14) Uani 1 1 d . . .
H19 H 0.5444 0.2573 0.4818 0.050 Uiso 1 1 calc R . .
C20 C 0.59271(13) 0.25399(13) 0.4874(4) 0.0375(13) Uani 1 1 d . . .
H20 H 0.5944 0.2558 0.5520 0.045 Uiso 1 1 calc R . .
C21 C 0.62055(12) 0.25022(12) 0.4335(4) 0.0306(11) Uani 1 1 d . . .
H21 H 0.6408 0.2495 0.4624 0.037 Uiso 1 1 calc R . .
O22 O 0.70265(8) 0.18781(8) 0.3576(2) 0.0255(7) Uani 1 1 d . . .
C23 C 0.71880(11) 0.17447(11) 0.4205(3) 0.0201(10) Uani 1 1 d . . .
O24 O 0.75508(8) 0.31526(7) 0.0453(2) 0.0237(7) Uani 1 1 d . . .
C25 C 0.70573(12) 0.14205(11) 0.4580(3) 0.0256(11) Uani 1 1 d . . .
C26 C 0.67568(12) 0.13059(12) 0.4292(4) 0.0338(12) Uani 1 1 d . . .
H26 H 0.6628 0.1431 0.3899 0.041 Uiso 1 1 calc R . .
C27 C 0.66497(14) 0.10061(14) 0.4589(5) 0.0464(16) Uani 1 1 d . . .
H27 H 0.6450 0.0926 0.4388 0.056 Uiso 1 1 calc R . .
C28 C 0.68431(14) 0.08218(13) 0.5197(5) 0.0467(16) Uani 1 1 d . . .
H28 H 0.6770 0.0621 0.5407 0.056 Uiso 1 1 calc R . .
C29 C 0.71388(14) 0.09354(13) 0.5481(4) 0.0407(14) Uani 1 1 d . . .
H29 H 0.7267 0.0812 0.5880 0.049 Uiso 1 1 calc R . .
C30 C 0.72473(12) 0.12376(12) 0.5171(4) 0.0300(11) Uani 1 1 d . . .
H30 H 0.7448 0.1316 0.5364 0.036 Uiso 1 1 calc R . .
O31 O 0.67790(8) 0.31706(8) 0.2638(2) 0.0241(7) Uani 1 1 d . . .
C32 C 0.82179(11) 0.18256(10) 0.1491(3) 0.0230(10) Uani 1 1 d . . .
O33 O 0.79712(7) 0.18872(7) 0.0965(2) 0.0221(7) Uani 1 1 d . . .
C34 C 0.85244(11) 0.17393(11) 0.0983(3) 0.0231(10) Uani 1 1 d . . .
C35 C 0.85324(12) 0.17266(11) 0.0009(3) 0.0274(11) Uani 1 1 d . . .
H35 H 0.8343 0.1761 -0.0332 0.033 Uiso 1 1 calc R . .
C36 C 0.88220(13) 0.16622(13) -0.0452(4) 0.0340(12) Uani 1 1 d . . .
H36 H 0.8828 0.1658 -0.1101 0.041 Uiso 1 1 calc R . .
C37 C 0.91022(13) 0.16045(13) 0.0055(4) 0.0363(13) Uani 1 1 d . . .
H37 H 0.9296 0.1560 -0.0253 0.044 Uiso 1 1 calc R . .
C38 C 0.90934(12) 0.16135(12) 0.1027(4) 0.0334(12) Uani 1 1 d . . .
H38 H 0.9282 0.1574 0.1367 0.040 Uiso 1 1 calc R . .
C39 C 0.88073(11) 0.16806(11) 0.1488(4) 0.0272(11) Uani 1 1 d . . .
H39 H 0.8803 0.1687 0.2138 0.033 Uiso 1 1 calc R . .
O40 O 0.73353(8) 0.35082(7) 0.2038(2) 0.0236(7) Uani 1 1 d . . .
C41 C 0.75170(11) 0.14012(11) 0.2242(3) 0.0220(10) Uani 1 1 d . . .
O42 O 0.74379(7) 0.15765(7) 0.1549(2) 0.0220(7) Uani 1 1 d . . .
C43 C 0.74192(11) 0.10507(11) 0.2190(3) 0.0233(10) Uani 1 1 d . . .
C44 C 0.73178(12) 0.09180(12) 0.1347(4) 0.0332(12) Uani 1 1 d . . .
H44 H 0.7315 0.1046 0.0811 0.040 Uiso 1 1 calc R . .
C45 C 0.72199(15) 0.05933(13) 0.1301(5) 0.0444(15) Uani 1 1 d . . .
H45 H 0.7152 0.0504 0.0737 0.053 Uiso 1 1 calc R . .
C46 C 0.72247(15) 0.04075(13) 0.2096(5) 0.0464(15) Uani 1 1 d . . .
H46 H 0.7162 0.0191 0.2066 0.056 Uiso 1 1 calc R . .
C47 C 0.73209(15) 0.05358(13) 0.2932(4) 0.0460(15) Uani 1 1 d . . .
H47 H 0.7318 0.0408 0.3469 0.055 Uiso 1 1 calc R . .
C48 C 0.74224(12) 0.08568(11) 0.2980(4) 0.0311(12) Uani 1 1 d . . .
H48 H 0.7493 0.0942 0.3546 0.037 Uiso 1 1 calc R . .
O49 O 0.65127(8) 0.24763(8) 0.0000(2) 0.0274(8) Uani 1 1 d . . .
C50 C 0.62462(12) 0.22935(13) -0.0350(4) 0.0349(12) Uani 1 1 d . . .
H50A H 0.6141 0.2415 -0.0845 0.042 Uiso 1 1 calc R . .
H50B H 0.6089 0.2260 0.0146 0.042 Uiso 1 1 calc R . .
C51 C 0.63556(13) 0.19649(13) -0.0725(4) 0.0356(13) Uani 1 1 d . . .
H51A H 0.6180 0.1871 -0.1088 0.043 Uiso 1 1 calc R . .
H51B H 0.6538 0.1998 -0.1144 0.043 Uiso 1 1 calc R . .
C52 C 0.64536(12) 0.17281(12) 0.0013(4) 0.0304(12) Uani 1 1 d . . .
C53 C 0.63906(13) 0.14000(14) -0.0090(4) 0.0411(14) Uani 1 1 d . . .
H53 H 0.6292 0.1324 -0.0632 0.049 Uiso 1 1 calc R . .
C54 C 0.64732(14) 0.11854(14) 0.0604(5) 0.0481(16) Uani 1 1 d . . .
H54 H 0.6437 0.0964 0.0528 0.058 Uiso 1 1 calc R . .
C55 C 0.66099(12) 0.13008(12) 0.1410(4) 0.0359(13) Uani 1 1 d . . .
H55 H 0.6658 0.1161 0.1902 0.043 Uiso 1 1 calc R . .
C56 C 0.66748(11) 0.16239(12) 0.1478(4) 0.0282(11) Uani 1 1 d . . .
H56 H 0.6771 0.1702 0.2022 0.034 Uiso 1 1 calc R . .
N57 N 0.66045(9) 0.18375(9) 0.0784(3) 0.0248(9) Uani 1 1 d . . .
O58 O 0.71234(7) 0.28423(8) -0.0948(2) 0.0247(7) Uani 1 1 d . . .
C59 C 0.72254(12) 0.29117(12) -0.1873(3) 0.0283(11) Uani 1 1 d . . .
H59A H 0.7061 0.3041 -0.2183 0.034 Uiso 1 1 calc R . .
H59B H 0.7250 0.2710 -0.2216 0.034 Uiso 1 1 calc R . .
C60 C 0.75452(12) 0.30946(12) -0.1880(3) 0.0300(11) Uani 1 1 d . . .
H60A H 0.7577 0.3190 -0.2493 0.036 Uiso 1 1 calc R . .
H60B H 0.7535 0.3270 -0.1429 0.036 Uiso 1 1 calc R . .
C61 C 0.78287(12) 0.28823(12) -0.1654(3) 0.0268(11) Uani 1 1 d . . .
C62 C 0.81085(13) 0.28913(13) -0.2194(4) 0.0321(12) Uani 1 1 d . . .
H62 H 0.8131 0.3048 -0.2659 0.039 Uiso 1 1 calc R . .
C63 C 0.83521(13) 0.26685(13) -0.2041(4) 0.0328(12) Uani 1 1 d . . .
H63 H 0.8538 0.2671 -0.2409 0.039 Uiso 1 1 calc R . .
C64 C 0.83195(12) 0.24404(13) -0.1338(3) 0.0309(12) Uani 1 1 d . . .
H64 H 0.8480 0.2285 -0.1233 0.037 Uiso 1 1 calc R . .
C65 C 0.80398(11) 0.24505(12) -0.0791(3) 0.0253(10) Uani 1 1 d . . .
H65 H 0.8019 0.2303 -0.0302 0.030 Uiso 1 1 calc R . .
N66 N 0.77987(9) 0.26652(9) -0.0945(3) 0.0235(9) Uani 1 1 d . . .
O67 O 0.68864(7) 0.33208(7) 0.0674(2) 0.0230(7) Uani 1 1 d . . .
C68 C 0.67991(12) 0.36483(11) 0.0794(4) 0.0300(11) Uani 1 1 d . . .
H68A H 0.6974 0.3788 0.0587 0.036 Uiso 1 1 calc R . .
H68B H 0.6758 0.3692 0.1449 0.036 Uiso 1 1 calc R . .
C69 C 0.64876(12) 0.37157(12) 0.0210(4) 0.0324(12) Uani 1 1 d . . .
H69A H 0.6438 0.3946 0.0227 0.039 Uiso 1 1 calc R . .
H69B H 0.6525 0.3655 -0.0436 0.039 Uiso 1 1 calc R . .
C70 C 0.62063(12) 0.35270(13) 0.0589(4) 0.0330(12) Uani 1 1 d . . .
C71 C 0.59511(14) 0.36803(15) 0.1039(4) 0.0455(15) Uani 1 1 d . . .
H71 H 0.5948 0.3906 0.1088 0.055 Uiso 1 1 calc R . .
C72 C 0.57010(15) 0.34987(17) 0.1414(5) 0.0536(17) Uani 1 1 d . . .
H72 H 0.5527 0.3599 0.1710 0.064 Uiso 1 1 calc R . .
C73 C 0.57161(14) 0.31640(17) 0.1340(5) 0.0550(18) Uani 1 1 d . . .
H73 H 0.5553 0.3034 0.1591 0.066 Uiso 1 1 calc R . .
C74 C 0.59802(13) 0.30265(15) 0.0881(4) 0.0413(14) Uani 1 1 d . . .
H74 H 0.5991 0.2801 0.0834 0.050 Uiso 1 1 calc R . .
N75 N 0.62185(10) 0.32013(11) 0.0505(3) 0.0324(10) Uani 1 1 d . . .
Cl76 Cl 0.56500(9) 0.23966(9) -0.2387(2) 0.0973(15) Uani 0.692(5) 1 d P . .
Cl77 Cl 0.53343(15) 0.29130(10) -0.3274(3) 0.154(3) Uani 0.692(5) 1 d P . .
C78 C 0.5530(3) 0.2782(3) -0.2243(10) 0.101(5) Uani 0.692(5) 1 d P . .
H78A H 0.5716 0.2919 -0.2114 0.122 Uiso 0.692(5) 1 calc PR . .
H78B H 0.5381 0.2797 -0.1719 0.122 Uiso 0.692(5) 1 calc PR . .
C79 C 0.7383(3) 0.0826(3) -0.1535(8) 0.071(3) Uiso 0.75 1 d P . .
C80 C 0.7420(3) 0.1138(3) -0.1349(8) 0.077(3) Uiso 0.75 1 d P . .
C81 C 0.7164(3) 0.0332(3) -0.2372(8) 0.083(3) Uiso 0.75 1 d P . .
C82 C 0.7095(4) 0.0695(4) -0.1905(12) 0.069(4) Uiso 0.50 1 d P . .
C83 C 0.7785(4) 0.1258(4) -0.1410(13) 0.073(4) Uiso 0.50 1 d P . .
C84 C 0.7774(5) 0.1220(5) -0.0778(15) 0.086(5) Uiso 0.50 1 d P . .
C85 C 0.7856(7) 0.1124(7) -0.284(2) 0.068(8) Uiso 0.25 1 d P . .
C86 C 0.6847(9) 0.0501(9) -0.134(3) 0.091(11) Uiso 0.25 1 d P . .
C87 C 0.6966(7) 0.0839(7) -0.130(2) 0.057(7) Uiso 0.25 1 d P . .
C88 C 0.7956(4) 0.1093(4) -0.0199(12) 0.072(4) Uiso 0.50 1 d P . .
C89 C 0.7871(6) 0.1043(6) -0.2024(19) 0.050(6) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'
Cl Cl 0.1484 0.1585 '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
O11 Mn1 O9 82.90(13) . . ?
O11 Mn1 O12 170.45(13) . 13_655 ?
O9 Mn1 O12 91.01(12) . 13_655 ?
O11 Mn1 O13 96.26(13) . . ?
O9 Mn1 O13 179.13(13) . . ?
O12 Mn1 O13 89.80(13) 13_655 . ?
O11 Mn1 O22 90.38(12) . . ?
O9 Mn1 O22 98.01(12) . . ?
O12 Mn1 O22 97.77(12) 13_655 . ?
O13 Mn1 O22 82.22(13) . . ?
O11 Mn1 O9 91.61(12) . 13_655 ?
O9 Mn1 O9 84.54(12) . 13_655 ?
O12 Mn1 O9 80.45(11) 13_655 13_655 ?
O13 Mn1 O9 95.25(12) . 13_655 ?
O22 Mn1 O9 176.94(12) . 13_655 ?
O11 Mn1 Mn3 38.90(9) . . ?
O9 Mn1 Mn3 44.15(9) . . ?
O12 Mn1 Mn3 134.06(9) 13_655 . ?
O13 Mn1 Mn3 134.99(10) . . ?
O22 Mn1 Mn3 98.08(9) . . ?
O9 Mn1 Mn3 84.92(8) 13_655 . ?
O11 Mn1 Mn3 135.01(9) . 13_655 ?
O9 Mn1 Mn3 90.18(9) . 13_655 ?
O12 Mn1 Mn3 37.21(9) 13_655 13_655 ?
O13 Mn1 Mn3 90.25(9) . 13_655 ?
O22 Mn1 Mn3 134.60(9) . 13_655 ?
O9 Mn1 Mn3 43.40(7) 13_655 13_655 ?
Mn3 Mn1 Mn3 117.59(2) . 13_655 ?
O11 Mn1 Mn1 86.84(9) . 13_655 ?
O9 Mn1 Mn1 46.95(9) . 13_655 ?
O12 Mn1 Mn1 83.63(9) 13_655 13_655 ?
O13 Mn1 Mn1 132.84(10) . 13_655 ?
O22 Mn1 Mn1 144.92(9) . 13_655 ?
O9 Mn1 Mn1 37.59(7) 13_655 13_655 ?
Mn3 Mn1 Mn1 59.69(2) . 13_655 ?
Mn3 Mn1 Mn1 57.91(2) 13_655 13_655 ?
O9 Mn2 O67 172.75(14) 13_655 . ?
O9 Mn2 O10 90.47(13) 13_655 . ?
O67 Mn2 O10 82.55(13) . . ?
O9 Mn2 O40 95.61(13) 13_655 . ?
O67 Mn2 O40 90.41(13) . . ?
O10 Mn2 O40 160.36(13) . . ?
O9 Mn2 O31 91.78(13) 13_655 . ?
O67 Mn2 O31 92.81(13) . . ?
O10 Mn2 O31 113.84(13) . . ?
O40 Mn2 O31 84.69(13) . . ?
O9 Mn2 O24 94.59(12) 13_655 . ?
O67 Mn2 O24 82.52(12) . . ?
O10 Mn2 O24 81.45(12) . . ?
O40 Mn2 O24 79.46(12) . . ?
O31 Mn2 O24 163.41(12) . . ?
O9 Mn2 Mn5 84.80(9) 13_655 . ?
O67 Mn2 Mn5 88.48(10) . . ?
O10 Mn2 Mn5 37.67(9) . . ?
O40 Mn2 Mn5 124.28(9) . . ?
O31 Mn2 Mn5 151.01(9) . . ?
O24 Mn2 Mn5 45.19(8) . . ?
O12 Mn3 O11 94.24(13) . . ?
O12 Mn3 O33 89.58(13) . . ?
O11 Mn3 O33 174.33(13) . . ?
O12 Mn3 O42 173.98(13) . . ?
O11 Mn3 O42 90.26(13) . . ?
O33 Mn3 O42 86.23(13) . . ?
O12 Mn3 O9 86.21(12) . . ?
O11 Mn3 O9 77.94(12) . . ?
O33 Mn3 O9 98.16(12) . . ?
O42 Mn3 O9 98.66(12) . . ?
O12 Mn3 Br7 81.98(9) . . ?
O11 Mn3 Br7 86.17(9) . . ?
O33 Mn3 Br7 98.52(9) . . ?
O42 Mn3 Br7 94.36(9) . . ?
O9 Mn3 Br7 159.43(8) . . ?
O12 Mn3 Mn1 87.81(9) . . ?
O11 Mn3 Mn1 38.49(9) . . ?
O33 Mn3 Mn1 137.76(9) . . ?
O42 Mn3 Mn1 98.20(10) . . ?
O9 Mn3 Mn1 39.59(8) . . ?
Br7 Mn3 Mn1 122.74(3) . . ?
O12 Mn3 Mn1 37.54(9) . 13_655 ?
O11 Mn3 Mn1 88.92(9) . 13_655 ?
O33 Mn3 Mn1 91.58(9) . 13_655 ?
O42 Mn3 Mn1 146.81(9) . 13_655 ?
O9 Mn3 Mn1 48.85(8) . 13_655 ?
Br7 Mn3 Mn1 118.68(3) . 13_655 ?
Mn1 Mn3 Mn1 62.41(2) . 13_655 ?
O11 Mn4 O49 174.69(14) . . ?
O11 Mn4 O10 92.21(13) . . ?
O49 Mn4 O10 84.06(13) . . ?
O11 Mn4 O15 95.05(13) . . ?
O49 Mn4 O15 89.56(14) . . ?
O10 Mn4 O15 104.46(13) . . ?
O11 Mn4 N57 90.35(14) . . ?
O49 Mn4 N57 92.46(15) . . ?
O10 Mn4 N57 166.97(14) . . ?
O15 Mn4 N57 88.02(14) . . ?
O11 Mn4 Br7 80.95(10) . . ?
O49 Mn4 Br7 95.08(11) . . ?
O10 Mn4 Br7 87.56(9) . . ?
O15 Mn4 Br7 167.52(10) . . ?
N57 Mn4 Br7 80.22(11) . . ?
O11 Mn4 Mn5 83.28(10) . . ?
O49 Mn4 Mn5 91.52(10) . . ?
O10 Mn4 Mn5 34.57(9) . . ?
O15 Mn4 Mn5 138.39(10) . . ?
N57 Mn4 Mn5 133.44(11) . . ?
Br7 Mn4 Mn5 53.22(2) . . ?
O11 Mn4 Mn6 136.81(10) . . ?
O49 Mn4 Mn6 39.69(10) . . ?
O10 Mn4 Mn6 44.61(9) . . ?
O15 Mn4 Mn6 95.45(9) . . ?
N57 Mn4 Mn6 131.77(11) . . ?
Br7 Mn4 Mn6 95.51(3) . . ?
Mn5 Mn4 Mn6 61.74(2) . . ?
O58 Mn5 O12 174.48(14) . . ?
O58 Mn5 O10 82.38(13) . . ?
O12 Mn5 O10 93.88(13) . . ?
O58 Mn5 N66 92.46(14) . . ?
O12 Mn5 N66 91.55(14) . . ?
O10 Mn5 N66 173.45(14) . . ?
O58 Mn5 O24 92.63(13) . . ?
O12 Mn5 O24 91.22(12) . . ?
O10 Mn5 O24 86.94(12) . . ?
N66 Mn5 O24 89.29(13) . . ?
O58 Mn5 Br7 94.50(10) . . ?
O12 Mn5 Br7 81.65(9) . . ?
O10 Mn5 Br7 93.70(9) . . ?
N66 Mn5 Br7 90.71(11) . . ?
O24 Mn5 Br7 172.86(9) . . ?
O58 Mn5 Mn2 94.77(10) . . ?
O12 Mn5 Mn2 84.65(9) . . ?
O10 Mn5 Mn2 38.18(9) . . ?
N66 Mn5 Mn2 139.15(11) . . ?
O24 Mn5 Mn2 50.29(8) . . ?
Br7 Mn5 Mn2 128.55(3) . . ?
O58 Mn5 Mn4 89.62(10) . . ?
O12 Mn5 Mn4 85.02(9) . . ?
O10 Mn5 Mn4 34.42(9) . . ?
N66 Mn5 Mn4 150.23(11) . . ?
O24 Mn5 Mn4 120.29(9) . . ?
Br7 Mn5 Mn4 59.53(2) . . ?
Mn2 Mn5 Mn4 70.06(2) . . ?
O49 Mn6 O67 130.74(12) . . ?
O49 Mn6 O58 96.31(12) . . ?
O67 Mn6 O58 94.09(12) . . ?
O49 Mn6 O10 70.34(11) . . ?
O67 Mn6 O10 69.35(11) . . ?
O58 Mn6 O10 68.34(11) . . ?
O49 Mn6 N75 94.73(14) . . ?
O67 Mn6 N75 76.63(14) . . ?
O58 Mn6 N75 168.65(14) . . ?
O10 Mn6 N75 113.32(13) . . ?
O49 Mn6 Br8 100.81(9) . . ?
O67 Mn6 Br8 126.31(8) . . ?
O58 Mn6 Br8 93.98(8) . . ?
O10 Mn6 Br8 158.42(8) . . ?
N75 Mn6 Br8 86.51(11) . . ?
O49 Mn6 Mn4 34.15(8) . . ?
O67 Mn6 Mn4 100.28(8) . . ?
O58 Mn6 Mn4 83.84(8) . . ?
O10 Mn6 Mn4 36.37(8) . . ?
N75 Mn6 Mn4 104.06(11) . . ?
Br8 Mn6 Mn4 133.36(3) . . ?
Mn3 Br7 Mn5 72.56(2) . . ?
Mn3 Br7 Mn4 69.70(2) . . ?
Mn5 Br7 Mn4 67.26(2) . . ?
Mn2 O9 Mn1 123.35(16) 13_655 . ?
Mn2 O9 Mn3 118.52(15) 13_655 . ?
Mn1 O9 Mn3 96.25(12) . . ?
Mn2 O9 Mn1 126.66(14) 13_655 13_655 ?
Mn1 O9 Mn1 95.46(12) . 13_655 ?
Mn3 O9 Mn1 87.74(11) . 13_655 ?
Mn4 O10 Mn5 111.01(15) . . ?
Mn4 O10 Mn2 135.13(16) . . ?
Mn5 O10 Mn2 104.15(14) . . ?
Mn4 O10 Mn6 99.01(12) . . ?
Mn5 O10 Mn6 101.80(13) . . ?
Mn2 O10 Mn6 100.17(12) . . ?
Mn4 O11 Mn1 126.24(16) . . ?
Mn4 O11 Mn3 120.73(16) . . ?
Mn1 O11 Mn3 102.61(14) . . ?
Mn5 O12 Mn3 118.05(15) . . ?
Mn5 O12 Mn1 125.23(16) . 13_655 ?
Mn3 O12 Mn1 105.25(14) . 13_655 ?
C14 O13 Mn1 133.6(3) . . ?
O15 C14 O13 127.2(4) . . ?
O15 C14 C16 116.6(4) . . ?
O13 C14 C16 116.1(4) . . ?
C14 O15 Mn4 129.0(3) . . ?
C21 C16 C17 118.5(5) . . ?
C21 C16 C14 120.5(4) . . ?
C17 C16 C14 121.0(4) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 119.9(5) . . ?
C20 C19 C18 120.4(5) . . ?
C19 C20 C21 119.9(5) . . ?
C16 C21 C20 120.8(5) . . ?
C23 O22 Mn1 119.8(3) . . ?
O22 C23 O24 126.2(4) . 13_655 ?
O22 C23 C25 116.6(4) . . ?
O24 C23 C25 117.2(4) 13_655 . ?
C23 O24 Mn5 131.8(3) 13_655 . ?
C23 O24 Mn2 113.8(3) 13_655 . ?
Mn5 O24 Mn2 84.52(11) . . ?
C30 C25 C26 120.2(5) . . ?
C30 C25 C23 119.4(4) . . ?
C26 C25 C23 120.3(4) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 119.6(5) . . ?
C29 C28 C27 120.4(5) . . ?
C28 C29 C30 119.7(5) . . ?
C25 C30 C29 120.1(5) . . ?
C32 O31 Mn2 135.6(3) 13_655 . ?
O31 C32 O33 126.1(4) 13_655 . ?
O31 C32 C34 118.7(4) 13_655 . ?
O33 C32 C34 115.2(4) . . ?
C32 O33 Mn3 130.1(3) . . ?
C39 C34 C35 119.5(4) . . ?
C39 C34 C32 119.5(4) . . ?
C35 C34 C32 120.9(4) . . ?
C36 C35 C34 120.1(5) . . ?
C37 C36 C35 120.0(5) . . ?
C36 C37 C38 119.9(5) . . ?
C39 C38 C37 120.4(5) . . ?
C38 C39 C34 120.0(5) . . ?
C41 O40 Mn2 136.3(3) 13_655 . ?
O40 C41 O42 126.8(4) 13_655 . ?
O40 C41 C43 117.2(4) 13_655 . ?
O42 C41 C43 116.1(4) . . ?
C41 O42 Mn3 129.7(3) . . ?
C48 C43 C44 119.1(4) . . ?
C48 C43 C41 120.8(4) . . ?
C44 C43 C41 120.1(4) . . ?
C43 C44 C45 120.2(5) . . ?
C46 C45 C44 119.3(5) . . ?
C47 C46 C45 121.0(5) . . ?
C46 C47 C48 119.9(5) . . ?
C43 C48 C47 120.4(5) . . ?
C50 O49 Mn4 122.1(3) . . ?
C50 O49 Mn6 131.6(3) . . ?
Mn4 O49 Mn6 106.16(14) . . ?
O49 C50 C51 111.5(4) . . ?
C52 C51 C50 114.2(4) . . ?
N57 C52 C53 120.0(5) . . ?
N57 C52 C51 119.1(4) . . ?
C53 C52 C51 120.8(5) . . ?
C54 C53 C52 120.4(5) . . ?
C55 C54 C53 119.3(5) . . ?
C56 C55 C54 118.7(5) . . ?
N57 C56 C55 122.6(5) . . ?
C52 N57 C56 118.9(4) . . ?
C52 N57 Mn4 123.5(3) . . ?
C56 N57 Mn4 117.0(3) . . ?
C59 O58 Mn5 123.1(3) . . ?
C59 O58 Mn6 129.2(3) . . ?
Mn5 O58 Mn6 107.23(14) . . ?
O58 C59 C60 111.4(4) . . ?
C61 C60 C59 112.7(4) . . ?
N66 C61 C62 120.6(5) . . ?
N66 C61 C60 118.4(4) . . ?
C62 C61 C60 120.8(4) . . ?
C63 C62 C61 119.8(5) . . ?
C62 C63 C64 119.9(5) . . ?
C63 C64 C65 117.9(5) . . ?
N66 C65 C64 122.5(4) . . ?
C65 N66 C61 119.1(4) . . ?
C65 N66 Mn5 118.5(3) . . ?
C61 N66 Mn5 122.3(3) . . ?
C68 O67 Mn2 122.8(3) . . ?
C68 O67 Mn6 127.7(3) . . ?
Mn2 O67 Mn6 106.91(14) . . ?
O67 C68 C69 108.4(4) . . ?
C70 C69 C68 110.5(4) . . ?
N75 C70 C71 121.6(5) . . ?
N75 C70 C69 117.1(4) . . ?
C71 C70 C69 121.3(5) . . ?
C72 C71 C70 120.0(6) . . ?
C71 C72 C73 118.4(6) . . ?
C72 C73 C74 118.5(6) . . ?
N75 C74 C73 123.2(6) . . ?
C74 N75 C70 118.3(5) . . ?
C74 N75 Mn6 122.8(4) . . ?
C70 N75 Mn6 118.9(3) . . ?
Cl76 C78 Cl77 108.7(7) . . ?
C80 C79 C82 123.1(11) . . ?
C80 C79 C87 92.6(12) . . ?
C82 C79 C87 42.0(11) . . ?
C79 C80 C83 113.6(11) . . ?
C79 C80 C84 112.8(11) . . ?
C83 C80 C84 32.2(8) . . ?
C87 C82 C79 84.8(18) . . ?
C87 C82 C86 65(2) . . ?
C79 C82 C86 124.5(19) . . ?
C87 C82 C81 146(2) . . ?
C79 C82 C81 110.6(11) . . ?
C86 C82 C81 81.6(17) . . ?
C84 C83 C89 125(3) . . ?
C84 C83 C80 81.2(19) . . ?
C89 C83 C80 94.9(16) . . ?
C84 C83 C88 26.2(16) . . ?
C89 C83 C88 105.1(16) . . ?
C80 C83 C88 100.4(11) . . ?
C83 C84 C88 135(3) . . ?
C83 C84 C80 66.6(17) . . ?
C88 C84 C80 139.1(18) . . ?
C83 C84 C89 32.8(16) . . ?
C88 C84 C89 109.1(16) . . ?
C80 C84 C89 70.4(11) . . ?
C87 C86 C82 46.1(16) . . ?
C82 C87 C86 69(2) . . ?
C82 C87 C79 53.2(14) . . ?
C86 C87 C79 107(2) . . ?
C84 C88 C83 19.2(11) . . ?
C85 C89 C83 117(3) . . ?
C85 C89 C84 139(3) . . ?
C83 C89 C84 22.6(11) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
O49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
N57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
O58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
O58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 H60A 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
N66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
O67 C68 H68A 110.0 . . ?
C69 C68 H68A 110.0 . . ?
O67 C68 H68B 110.0 . . ?
C69 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
C70 C69 H69A 109.6 . . ?
C68 C69 H69A 109.6 . . ?
C70 C69 H69B 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
N75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
Cl76 C78 H78A 109.9 . . ?
Cl77 C78 H78A 109.9 . . ?
Cl76 C78 H78B 109.9 . . ?
Cl77 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
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 O11 1.907(3) . ?
Mn1 O9 1.917(3) . ?
Mn1 O12 1.924(3) 13_655 ?
Mn1 O13 1.972(3) . ?
Mn1 O22 2.171(3) . ?
Mn1 O9 2.296(3) 13_655 ?
Mn1 Mn3 2.9903(9) . ?
Mn1 Mn3 3.0472(9) 13_655 ?
Mn1 Mn1 3.1283(13) 13_655 ?
Mn2 O9 1.849(3) 13_655 ?
Mn2 O67 1.888(3) . ?
Mn2 O10 1.963(3) . ?
Mn2 O40 2.049(3) . ?
Mn2 O31 2.126(3) . ?
Mn2 O24 2.379(3) . ?
Mn2 Mn5 3.0786(10) . ?
Mn3 O12 1.910(3) . ?
Mn3 O11 1.924(3) . ?
Mn3 O33 1.949(3) . ?
Mn3 O42 1.963(3) . ?
Mn3 O9 2.095(3) . ?
Mn3 Br7 2.7579(8) . ?
Mn3 Mn1 3.0472(9) 13_655 ?
Mn4 O11 1.856(3) . ?
Mn4 O49 1.881(3) . ?
Mn4 O10 1.933(3) . ?
Mn4 O15 2.096(3) . ?
Mn4 N57 2.105(4) . ?
Mn4 Br7 2.9830(9) . ?
Mn4 Mn5 3.1919(10) . ?
Mn4 Mn6 3.2188(10) . ?
Mn5 O58 1.885(3) . ?
Mn5 O12 1.906(3) . ?
Mn5 O10 1.940(3) . ?
Mn5 N66 2.089(4) . ?
Mn5 O24 2.194(3) . ?
Mn5 Br7 2.7721(9) . ?
Mn6 O49 2.140(3) . ?
Mn6 O67 2.174(3) . ?
Mn6 O58 2.195(3) . ?
Mn6 O10 2.289(3) . ?
Mn6 N75 2.342(4) . ?
Mn6 Br8 2.5880(9) . ?
O9 Mn2 1.849(3) 13_655 ?
O9 Mn1 2.296(3) 13_655 ?
O12 Mn1 1.924(3) 13_655 ?
O13 C14 1.256(5) . ?
C14 O15 1.238(5) . ?
C14 C16 1.505(7) . ?
C16 C21 1.386(7) . ?
C16 C17 1.397(7) . ?
C17 C18 1.379(7) . ?
C18 C19 1.386(8) . ?
C19 C20 1.362(8) . ?
C20 C21 1.390(7) . ?
O22 C23 1.246(5) . ?
C23 O24 1.254(5) 13_655 ?
C23 C25 1.535(6) . ?
O24 C23 1.254(5) 13_655 ?
C25 C30 1.376(7) . ?
C25 C26 1.386(7) . ?
C26 C27 1.377(7) . ?
C27 C28 1.402(8) . ?
C28 C29 1.366(8) . ?
C29 C30 1.394(7) . ?
O31 C32 1.247(6) 13_655 ?
C32 O31 1.247(6) 13_655 ?
C32 O33 1.289(5) . ?
C32 C34 1.499(6) . ?
C34 C39 1.392(6) . ?
C34 C35 1.395(7) . ?
C35 C36 1.387(7) . ?
C36 C37 1.383(7) . ?
C37 C38 1.391(8) . ?
C38 C39 1.378(7) . ?
O40 C41 1.253(5) 13_655 ?
C41 O40 1.253(5) 13_655 ?
C41 O42 1.269(5) . ?
C41 C43 1.500(6) . ?
C43 C48 1.383(7) . ?
C43 C44 1.389(7) . ?
C44 C45 1.397(7) . ?
C45 C46 1.372(8) . ?
C46 C47 1.367(8) . ?
C47 C48 1.387(7) . ?
O49 C50 1.421(6) . ?
C50 C51 1.523(7) . ?
C51 C52 1.492(7) . ?
C52 N57 1.344(6) . ?
C52 C53 1.383(7) . ?
C53 C54 1.372(8) . ?
C54 C55 1.369(8) . ?
C55 C56 1.360(7) . ?
C56 N57 1.358(6) . ?
O58 C59 1.417(5) . ?
C59 C60 1.516(7) . ?
C60 C61 1.493(7) . ?
C61 N66 1.358(6) . ?
C61 C62 1.387(7) . ?
C62 C63 1.376(7) . ?
C63 C64 1.383(7) . ?
C64 C65 1.392(7) . ?
C65 N66 1.347(6) . ?
O67 C68 1.405(5) . ?
C68 C69 1.556(7) . ?
C69 C70 1.496(7) . ?
C70 N75 1.347(7) . ?
C70 C71 1.383(7) . ?
C71 C72 1.381(8) . ?
C72 C73 1.383(9) . ?
C73 C74 1.390(8) . ?
C74 N75 1.330(7) . ?
Cl76 C78 1.675(12) . ?
Cl77 C78 1.764(13) . ?
C79 C80 1.319(14) . ?
C79 C82 1.407(18) . ?
C79 C87 1.75(3) . ?
C80 C83 1.583(19) . ?
C80 C84 1.71(2) . ?
C81 C82 1.661(19) . ?
C82 C87 1.18(3) . ?
C82 C86 1.53(4) . ?
C83 C84 0.92(2) . ?
C83 C89 1.30(3) . ?
C83 C88 1.99(2) . ?
C84 C88 1.23(2) . ?
C84 C89 1.97(3) . ?
C85 C89 1.22(4) . ?
C86 C87 1.48(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
