#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311984.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_4311984
loop_
_publ_author_name
'Philippa King'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
 A Family of Mn16 Single-Molecule Magnets from a Reductive Aggregation
 Route
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7315
_journal_page_last               7323
_journal_paper_doi               10.1021/ic048906j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C145.25 H174.25 Mn16 O65'
_chemical_formula_weight         3839.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.130(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.2566(18)
_cell_length_b                   20.1227(11)
_cell_length_c                   27.8640(16)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     16237.8(16)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52611
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             7863
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18418
_refine_ls_number_restraints     599
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+6.5426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                11921
_reflns_number_total             18418
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048906jsi20040809_105858.cif
_cod_data_source_block           pk04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4311984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 1.10199(2) -0.84701(3) 0.55133(3) 0.03411(15) Uani 1 1 d . . .
Mn2 Mn 1.01251(2) -0.74593(3) 0.52530(3) 0.03235(15) Uani 1 1 d . . .
Mn3 Mn 0.989847(19) -0.88160(3) 0.51737(2) 0.02667(13) Uani 1 1 d . . .
Mn4 Mn 0.90015(2) -0.77118(3) 0.48083(3) 0.03214(15) Uani 1 1 d . . .
Mn5 Mn 0.919653(19) -0.92130(3) 0.54719(2) 0.02787(14) Uani 1 1 d . . .
Mn6 Mn 0.964453(18) -1.02014(3) 0.51536(2) 0.02564(13) Uani 1 1 d . . .
Mn7 Mn 0.849145(19) -1.04602(3) 0.47516(3) 0.03372(15) Uani 1 1 d . . .
Mn8 Mn 0.82631(2) -0.88808(3) 0.48988(3) 0.03412(15) Uani 1 1 d . A .
O1 O 1.04310(9) -0.82873(12) 0.54841(10) 0.0299(6) Uani 1 1 d . A .
O1' O 1.12043(18) -0.9058(3) 0.6295(2) 0.0606(14) Uani 0.70 1 d P A 1
O2 O 1.08736(10) -0.80395(14) 0.47296(13) 0.0439(7) Uani 1 1 d . A .
O3 O 1.12674(11) -0.76383(17) 0.58813(16) 0.0655(11) Uani 1 1 d . A .
O4 O 1.1285(4) -0.8584(6) 0.6377(5) 0.049(3) Uiso 0.30 1 d P A 2
O5 O 0.95952(8) -0.80084(12) 0.49131(10) 0.0286(5) Uani 1 1 d . A .
O6 O 1.00295(10) -0.73049(14) 0.59848(12) 0.0401(7) Uani 1 1 d . A .
O7 O 0.98170(10) -0.66096(13) 0.49853(13) 0.0418(7) Uani 1 1 d . A .
O8 O 1.06826(10) -0.69209(14) 0.56497(13) 0.0439(7) Uani 1 1 d . A .
O9 O 1.02432(10) -0.74310(14) 0.45501(13) 0.0428(7) Uani 1 1 d . A .
O10 O 0.97601(8) -0.87297(12) 0.57761(10) 0.0292(6) Uani 1 1 d . A .
O11 O 0.93555(8) -0.93544(11) 0.49070(10) 0.0251(5) Uani 1 1 d . A .
O12 O 1.01935(8) -0.96585(12) 0.54200(10) 0.0253(5) Uani 1 1 d . . .
O13 O 0.88416(9) -0.84687(13) 0.50967(11) 0.0318(6) Uani 1 1 d . A .
O14 O 0.86956(11) -0.81083(16) 0.39818(12) 0.0498(8) Uani 1 1 d . A .
O15 O 0.83956(11) -0.73214(15) 0.46404(15) 0.0532(9) Uani 1 1 d . A .
O16 O 0.90788(10) -0.68927(14) 0.44690(12) 0.0408(7) Uani 1 1 d . A .
O17 O 0.92636(10) -0.72030(14) 0.55436(13) 0.0411(7) Uani 1 1 d . A .
O18 O 0.86309(8) -0.96537(12) 0.51267(11) 0.0302(6) Uani 1 1 d . A .
O19 O 0.95207(9) -1.00123(12) 0.57356(10) 0.0285(6) Uani 1 1 d . A .
O20 O 0.91192(9) -0.90533(13) 0.61092(11) 0.0352(6) Uani 1 1 d . A .
O21 O 0.90861(8) -1.06694(12) 0.47950(11) 0.0308(6) Uani 1 1 d . . .
O22 O 0.99860(8) -1.09860(12) 0.54230(10) 0.0275(5) Uani 1 1 d . . .
O23 O 0.82758(17) -1.0006(2) 0.39759(15) 0.0880(15) Uani 1 1 d . A .
O24 O 0.78564(10) -1.04057(17) 0.46682(16) 0.0618(10) Uani 1 1 d . A .
O25 O 0.83703(10) -1.13072(15) 0.44055(14) 0.0506(8) Uani 1 1 d . . .
O26 O 0.86356(13) -1.10505(16) 0.54917(15) 0.0612(10) Uani 1 1 d . A .
O27 O 0.83711(10) -0.87504(14) 0.57354(13) 0.0419(7) Uani 1 1 d . . .
O28 O 0.79080(10) -0.80609(15) 0.47158(13) 0.0465(8) Uani 1 1 d . . .
O29 O 0.80596(11) -0.89885(16) 0.40425(13) 0.0516(8) Uani 1 1 d . . .
O30 O 0.76963(10) -0.93620(16) 0.47813(15) 0.0521(9) Uani 1 1 d . . .
C1 C 1.05325(16) -0.7700(2) 0.4424(2) 0.0437(10) Uani 1 1 d U . .
C2 C 1.0484(2) -0.7575(4) 0.3863(2) 0.0788(18) Uani 1 1 d U A .
H2A H 1.0686 -0.7197 0.3880 0.095 Uiso 1 1 calc R . .
H2B H 1.0600 -0.7971 0.3750 0.095 Uiso 1 1 calc R . .
C3 C 1.00164(17) -0.7430(3) 0.34488(19) 0.0829(18) Uani 1 1 d GU . .
C4 C 0.9789(3) -0.7857(3) 0.3020(3) 0.174(4) Uani 1 1 d GU A .
H4A H 0.9936 -0.8254 0.2991 0.209 Uiso 1 1 calc R . .
C5 C 0.9347(3) -0.7705(5) 0.2635(2) 0.197(6) Uani 1 1 d GU A .
H5A H 0.9192 -0.7997 0.2343 0.236 Uiso 1 1 calc R . .
C6 C 0.91319(18) -0.7125(5) 0.2679(3) 0.218(7) Uani 1 1 d GU A .
H6A H 0.8830 -0.7020 0.2416 0.261 Uiso 1 1 calc R . .
C7 C 0.9359(3) -0.6697(4) 0.3107(3) 0.241(8) Uani 1 1 d GU A .
H7A H 0.9212 -0.6300 0.3137 0.289 Uiso 1 1 calc R . .
C8 C 0.9801(3) -0.6849(3) 0.3492(2) 0.156(4) Uani 1 1 d GU A .
H8A H 0.9957 -0.6557 0.3785 0.187 Uiso 1 1 calc R . .
C9 C 1.10981(16) -0.7077(2) 0.5883(2) 0.0509(12) Uani 1 1 d U . .
C10 C 1.14279(18) -0.6529(3) 0.6204(3) 0.0721(17) Uani 1 1 d U A .
H10A H 1.1386 -0.6144 0.5966 0.087 Uiso 1 1 calc R . .
H10B H 1.1343 -0.6384 0.6489 0.087 Uiso 1 1 calc R . .
C11 C 1.19309(10) -0.6723(2) 0.64586(17) 0.0633(14) Uani 1 1 d GU . .
C12 C 1.22113(16) -0.6485(2) 0.62350(18) 0.092(2) Uani 1 1 d GU A .
H12A H 1.2087 -0.6199 0.5933 0.110 Uiso 1 1 calc R . .
C13 C 1.26743(15) -0.6666(3) 0.6453(3) 0.129(3) Uani 1 1 d GU A .
H13A H 1.2866 -0.6503 0.6300 0.155 Uiso 1 1 calc R . .
C14 C 1.28568(11) -0.7085(3) 0.6894(2) 0.131(3) Uani 1 1 d GU A .
H14A H 1.3173 -0.7208 0.7043 0.158 Uiso 1 1 calc R . .
C15 C 1.25763(18) -0.7322(2) 0.71181(18) 0.114(3) Uani 1 1 d GU A .
H15A H 1.2701 -0.7609 0.7420 0.137 Uiso 1 1 calc R . .
C16 C 1.21134(16) -0.7142(2) 0.69002(17) 0.0827(17) Uani 1 1 d GU A .
H16A H 1.1922 -0.7304 0.7053 0.099 Uiso 1 1 calc R . .
C17 C 0.96310(16) -0.7235(2) 0.59611(19) 0.0395(10) Uani 1 1 d U . .
C18 C 0.95973(18) -0.7193(3) 0.6491(2) 0.0552(13) Uani 1 1 d U A .
H18A H 0.9579 -0.7650 0.6612 0.066 Uiso 1 1 calc R . .
H18B H 0.9885 -0.6990 0.6762 0.066 Uiso 1 1 calc R . .
C19 C 0.91863(10) -0.67953(15) 0.64716(13) 0.0500(11) Uani 1 1 d GU . .
C20 C 0.92751(10) -0.62361(17) 0.67948(13) 0.0613(14) Uani 1 1 d GU A .
H20A H 0.9585 -0.6107 0.7016 0.074 Uiso 1 1 calc R . .
C21 C 0.89109(14) -0.58664(15) 0.67945(15) 0.0768(17) Uani 1 1 d GU A .
H21A H 0.8972 -0.5484 0.7015 0.092 Uiso 1 1 calc R . .
C22 C 0.84581(12) -0.60558(18) 0.64709(17) 0.0803(18) Uani 1 1 d GU A .
H22A H 0.8209 -0.5803 0.6471 0.096 Uiso 1 1 calc R . .
C23 C 0.83693(9) -0.6615(2) 0.61477(15) 0.0703(15) Uani 1 1 d GU A .
H23A H 0.8060 -0.6744 0.5927 0.084 Uiso 1 1 calc R . .
C24 C 0.87334(11) -0.69847(15) 0.61481(13) 0.0579(13) Uani 1 1 d GU A .
H24A H 0.8673 -0.7367 0.5927 0.069 Uiso 1 1 calc R . .
C25 C 0.94112(16) -0.6486(2) 0.46442(19) 0.0411(10) Uani 1 1 d U . .
C26 C 0.93045(17) -0.5783(2) 0.4433(2) 0.0474(11) Uani 1 1 d U A .
H26A H 0.9014 -0.5779 0.4097 0.057 Uiso 1 1 calc R . .
H26B H 0.9556 -0.5618 0.4351 0.057 Uiso 1 1 calc R . .
C27 C 0.92552(11) -0.53265(12) 0.48415(11) 0.0415(10) Uani 1 1 d GU . .
C28 C 0.93991(12) -0.46693(13) 0.48792(13) 0.0563(13) Uani 1 1 d GU A .
H28A H 0.9530 -0.4511 0.4655 0.068 Uiso 1 1 calc R . .
C29 C 0.93512(12) -0.42440(10) 0.52448(15) 0.0643(15) Uani 1 1 d GU A .
H29A H 0.9450 -0.3795 0.5271 0.077 Uiso 1 1 calc R . .
C30 C 0.91595(12) -0.44758(13) 0.55726(13) 0.0589(14) Uani 1 1 d GU A .
H30A H 0.9127 -0.4185 0.5822 0.071 Uiso 1 1 calc R . .
C31 C 0.90156(11) -0.51330(14) 0.55349(12) 0.0512(12) Uani 1 1 d GU A .
H31A H 0.8885 -0.5291 0.5759 0.061 Uiso 1 1 calc R . .
C32 C 0.90635(10) -0.55583(10) 0.51694(13) 0.0459(11) Uani 1 1 d GU A .
H32A H 0.8965 -0.6007 0.5144 0.055 Uiso 1 1 calc R . .
C33 C 0.80132(16) -0.7494(2) 0.4618(2) 0.0462(11) Uani 1 1 d U A .
C34 C 0.76418(18) -0.6958(3) 0.4447(2) 0.0611(15) Uani 1 1 d U . .
H34A H 0.7334 -0.7172 0.4310 0.073 Uiso 1 1 calc R A .
H34B H 0.7685 -0.6688 0.4763 0.073 Uiso 1 1 calc R . .
C35 C 0.76559(13) -0.65290(18) 0.40402(16) 0.0550(13) Uani 1 1 d GU A .
C36 C 0.79024(15) -0.5937(2) 0.4181(2) 0.113(3) Uani 1 1 d GU . .
H36A H 0.8049 -0.5802 0.4545 0.136 Uiso 1 1 calc R A .
C37 C 0.7934(2) -0.5541(2) 0.3790(4) 0.232(6) Uani 1 1 d GU A .
H37A H 0.8102 -0.5136 0.3886 0.279 Uiso 1 1 calc R . .
C38 C 0.7719(3) -0.5738(4) 0.3257(3) 0.291(8) Uani 1 1 d GU . .
H38A H 0.7740 -0.5467 0.2989 0.350 Uiso 1 1 calc R A .
C39 C 0.7472(2) -0.6330(4) 0.31162(17) 0.248(7) Uani 1 1 d GU A .
H39A H 0.7325 -0.6464 0.2752 0.298 Uiso 1 1 calc R . .
C40 C 0.74408(17) -0.6726(3) 0.35078(19) 0.134(3) Uani 1 1 d GU . .
H40A H 0.7272 -0.7130 0.3411 0.161 Uiso 1 1 calc R A .
C41 C 0.87443(16) -0.8852(2) 0.61273(18) 0.0381(10) Uani 1 1 d U A .
C42 C 0.87970(19) -0.8738(3) 0.6687(2) 0.0550(12) Uani 1 1 d U . .
H42A H 0.9084 -0.8484 0.6894 0.066 Uiso 1 1 calc R A .
H42B H 0.8534 -0.8470 0.6671 0.066 Uiso 1 1 calc R . .
C43 C 0.88147(15) -0.93748(18) 0.69634(16) 0.0598(13) Uani 1 1 d GU A .
C44 C 0.92367(15) -0.9642(3) 0.73167(19) 0.119(3) Uani 1 1 d GU . .
H44A H 0.9516 -0.9418 0.7381 0.143 Uiso 1 1 calc R A .
C45 C 0.9251(2) -1.0239(3) 0.7575(2) 0.189(5) Uani 1 1 d GU A .
H45A H 0.9539 -1.0422 0.7817 0.226 Uiso 1 1 calc R . .
C46 C 0.8843(3) -1.0567(2) 0.7481(2) 0.197(6) Uani 1 1 d GU . .
H46A H 0.8853 -1.0975 0.7657 0.236 Uiso 1 1 calc R A .
C47 C 0.8421(3) -1.0300(2) 0.7127(3) 0.149(4) Uani 1 1 d GU A .
H47A H 0.8142 -1.0524 0.7062 0.179 Uiso 1 1 calc R . .
C48 C 0.84068(15) -0.9703(2) 0.68687(19) 0.091(2) Uani 1 1 d GU . .
H48A H 0.8118 -0.9520 0.6627 0.109 Uiso 1 1 calc R A .
C49 C 0.80861(17) -0.9474(3) 0.3783(2) 0.0511(12) Uani 1 1 d U A .
C50 C 0.78586(19) -0.9411(3) 0.3171(2) 0.0608(13) Uani 1 1 d U . .
H50A H 0.7820 -0.8935 0.3070 0.073 Uiso 1 1 calc R A .
H50B H 0.8062 -0.9613 0.3029 0.073 Uiso 1 1 calc R . .
C51 C 0.74001(11) -0.97461(19) 0.29267(14) 0.0533(12) Uani 1 1 d GU A .
C52 C 0.70155(14) -0.94004(18) 0.25672(16) 0.0780(17) Uani 1 1 d GU . .
H52A H 0.7046 -0.8954 0.2477 0.094 Uiso 1 1 calc R A .
C53 C 0.65858(11) -0.9708(3) 0.23396(16) 0.103(2) Uani 1 1 d GU A .
H53A H 0.6323 -0.9472 0.2094 0.124 Uiso 1 1 calc R . .
C54 C 0.65408(13) -1.0361(3) 0.2472(2) 0.112(3) Uani 1 1 d GU . .
H54A H 0.6247 -1.0572 0.2316 0.134 Uiso 1 1 calc R A .
C55 C 0.69254(18) -1.07071(18) 0.2831(2) 0.105(2) Uani 1 1 d GU A .
H55A H 0.6895 -1.1154 0.2921 0.127 Uiso 1 1 calc R . .
C56 C 0.73550(14) -1.03995(19) 0.30588(17) 0.0793(17) Uani 1 1 d GU . .
H56A H 0.7618 -1.0636 0.3304 0.095 Uiso 1 1 calc R A .
C57 C 0.76055(15) -0.9963(3) 0.4713(2) 0.0490(12) Uani 1 1 d U A .
C58 C 0.71426(19) -1.0174(3) 0.4690(3) 0.082(2) Uani 1 1 d U . .
H58A H 0.7164 -1.0140 0.5055 0.099 Uiso 1 1 calc R A .
H58B H 0.6905 -0.9853 0.4462 0.099 Uiso 1 1 calc R . .
C59 C 0.69841(12) -1.08410(18) 0.44892(17) 0.0533(12) Uani 1 1 d GU A .
C60 C 0.66903(14) -1.0937(3) 0.39510(16) 0.0873(19) Uani 1 1 d GU . .
H60A H 0.6597 -1.0568 0.3713 0.105 Uiso 1 1 calc R A .
C61 C 0.65331(18) -1.1571(3) 0.3760(2) 0.151(4) Uani 1 1 d GU A .
H61A H 0.6332 -1.1636 0.3393 0.182 Uiso 1 1 calc R . .
C62 C 0.6670(2) -1.2110(2) 0.4108(4) 0.194(6) Uani 1 1 d GU . .
H62A H 0.6562 -1.2544 0.3978 0.233 Uiso 1 1 calc R A .
C63 C 0.6963(2) -1.2014(2) 0.4646(3) 0.195(6) Uani 1 1 d GU A .
H63A H 0.7057 -1.2383 0.4884 0.234 Uiso 1 1 calc R . .
C64 C 0.71207(17) -1.1380(3) 0.48367(19) 0.127(3) Uani 1 1 d GU . .
H64A H 0.7321 -1.1315 0.5205 0.152 Uiso 1 1 calc R A .
C65 C 1.01171(18) -0.8869(3) 0.6311(2) 0.0616(14) Uani 1 1 d U . .
H65A H 0.9992 -0.8801 0.6571 0.092 Uiso 1 1 calc R A .
H65B H 1.0379 -0.8568 0.6394 0.092 Uiso 1 1 calc R . .
H65C H 1.0221 -0.9330 0.6330 0.092 Uiso 1 1 calc R . .
C66 C 0.8519(3) -0.7723(4) 0.3521(3) 0.104(3) Uani 1 1 d U . .
H66A H 0.8407 -0.8013 0.3206 0.155 Uiso 1 1 calc R A .
H66B H 0.8763 -0.7433 0.3519 0.155 Uiso 1 1 calc R . .
H66C H 0.8264 -0.7451 0.3511 0.155 Uiso 1 1 calc R . .
C67 C 1.0369(2) -1.1023(3) 0.5976(3) 0.0515(17) Uani 0.70 1 d PU A 1
H67A H 1.0251 -1.0908 0.6235 0.077 Uiso 0.70 1 calc PR A 1
H67B H 1.0614 -1.0710 0.6011 0.077 Uiso 0.70 1 calc PR A 1
H67C H 1.0494 -1.1475 0.6046 0.077 Uiso 0.70 1 calc PR A 1
C68 C 0.8684(3) -1.0840(4) 0.5979(3) 0.118(3) Uani 1 1 d U . .
H68A H 0.8743 -1.1224 0.6217 0.178 Uiso 1 1 calc R A .
H68B H 0.8399 -1.0618 0.5937 0.178 Uiso 1 1 calc R . .
H68C H 0.8943 -1.0529 0.6132 0.178 Uiso 1 1 calc R . .
C69 C 0.79801(17) -1.1696(3) 0.4232(3) 0.0682(17) Uani 1 1 d U . .
H69A H 0.7725 -1.1434 0.4235 0.102 Uiso 1 1 calc R A .
H69B H 0.8040 -1.2079 0.4471 0.102 Uiso 1 1 calc R . .
H69C H 0.7898 -1.1851 0.3868 0.102 Uiso 1 1 calc R . .
C70 C 1.1224(7) -0.9202(10) 0.6595(10) 0.057(5) Uiso 0.30 1 d P A 2
H70A H 1.1400 -0.9193 0.6986 0.086 Uiso 0.30 1 calc PR A 2
H70B H 1.1334 -0.9568 0.6451 0.086 Uiso 0.30 1 calc PR A 2
H70C H 1.0895 -0.9267 0.6499 0.086 Uiso 0.30 1 calc PR A 2
C70' C 1.1459(4) -0.8858(5) 0.6798(4) 0.082(3) Uani 0.70 1 d PU A 1
H70D H 1.1477 -0.9217 0.7045 0.123 Uiso 0.70 1 calc PR A 1
H70E H 1.1315 -0.8467 0.6872 0.123 Uiso 0.70 1 calc PR A 1
H70F H 1.1770 -0.8744 0.6847 0.123 Uiso 0.70 1 calc PR A 1
C101 O 0.9780(4) -0.4509(6) 0.3606(5) 0.127(4) Uani 0.67 1 d P . .
C102 C 0.9592(3) -0.4381(5) 0.3079(3) 0.067(2) Uani 0.67 1 d PU . .
C103 C 0.9526(9) -0.4220(14) 0.3629(8) 0.203(11) Uani 0.67 1 d PU . .
C201 C 0.9041(3) -0.2658(5) 0.2694(3) 0.070(2) Uani 0.67 1 d PU . .
C202 C 0.9202(3) -0.3082(5) 0.3088(3) 0.075(2) Uani 0.67 1 d PU . .
C203 C 0.9078(3) -0.2495(6) 0.3232(4) 0.079(3) Uani 0.67 1 d PU . .
O301 O 1.0000 -0.5081(8) 0.2500 0.141(5) Uiso 0.67 2 d SP . .
C302 C 0.9780(12) -0.5693(13) 0.2291(17) 0.167(15) Uani 0.33 1 d PU . .
C65' C 0.9769(11) -1.0186(15) 0.6253(12) 0.096(9) Uiso 0.30 1 d P . .
H65D H 0.9891 -1.0637 0.6272 0.144 Uiso 0.30 1 calc PR A .
H65E H 0.9571 -1.0172 0.6437 0.144 Uiso 0.30 1 calc PR . .
H65F H 1.0027 -0.9875 0.6425 0.144 Uiso 0.30 1 calc PR . .
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'
O O 0.0106 0.0060 '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
O21 Mn1 O1 100.37(11) 5_736 . ?
O21 Mn1 O25 79.18(11) 5_736 5_736 ?
O1 Mn1 O25 175.52(14) . 5_736 ?
O21 Mn1 O3 167.66(12) 5_736 . ?
O1 Mn1 O3 91.51(12) . . ?
O25 Mn1 O3 88.72(13) 5_736 . ?
O21 Mn1 O4 108.0(3) 5_736 . ?
O1 Mn1 O4 88.1(3) . . ?
O25 Mn1 O4 87.8(3) 5_736 . ?
O3 Mn1 O4 68.7(4) . . ?
O21 Mn1 O2 89.59(11) 5_736 . ?
O1 Mn1 O2 96.19(11) . . ?
O25 Mn1 O2 88.27(13) 5_736 . ?
O3 Mn1 O2 92.48(16) . . ?
O4 Mn1 O2 160.9(3) . . ?
O21 Mn1 O1' 83.11(17) 5_736 . ?
O1 Mn1 O1' 88.69(15) . . ?
O25 Mn1 O1' 86.83(17) 5_736 . ?
O3 Mn1 O1' 93.9(2) . . ?
O4 Mn1 O1' 25.2(3) . . ?
O2 Mn1 O1' 171.86(16) . . ?
O21 Mn1 Mn7 39.57(7) 5_736 5_736 ?
O1 Mn1 Mn7 139.91(8) . 5_736 ?
O25 Mn1 Mn7 39.68(9) 5_736 5_736 ?
O3 Mn1 Mn7 128.40(9) . 5_736 ?
O4 Mn1 Mn7 101.9(3) . 5_736 ?
O2 Mn1 Mn7 86.76(8) . 5_736 ?
O1' Mn1 Mn7 85.31(14) . 5_736 ?
O1 Mn2 O5 82.99(11) . . ?
O1 Mn2 O7 177.22(12) . . ?
O5 Mn2 O7 97.11(12) . . ?
O1 Mn2 O8 94.74(12) . . ?
O5 Mn2 O8 176.22(13) . . ?
O7 Mn2 O8 85.30(13) . . ?
O1 Mn2 O9 93.32(11) . . ?
O5 Mn2 O9 92.44(11) . . ?
O7 Mn2 O9 83.89(12) . . ?
O8 Mn2 O9 90.71(12) . . ?
O1 Mn2 O6 94.20(11) . . ?
O5 Mn2 O6 94.65(11) . . ?
O7 Mn2 O6 88.57(12) . . ?
O8 Mn2 O6 82.47(12) . . ?
O9 Mn2 O6 170.23(11) . . ?
O1 Mn2 Mn3 41.62(8) . . ?
O5 Mn2 Mn3 41.44(8) . . ?
O7 Mn2 Mn3 138.55(9) . . ?
O8 Mn2 Mn3 136.08(9) . . ?
O9 Mn2 Mn3 95.64(8) . . ?
O6 Mn2 Mn3 94.12(8) . . ?
O5 Mn3 O1 84.40(11) . . ?
O5 Mn3 O22 96.49(11) . 5_736 ?
O1 Mn3 O22 91.70(11) . 5_736 ?
O5 Mn3 O11 96.24(10) . . ?
O1 Mn3 O11 175.84(11) . . ?
O22 Mn3 O11 92.31(10) 5_736 . ?
O5 Mn3 O12 178.06(12) . . ?
O1 Mn3 O12 97.30(11) . . ?
O22 Mn3 O12 82.54(10) 5_736 . ?
O11 Mn3 O12 82.14(10) . . ?
O5 Mn3 O10 88.72(11) . . ?
O1 Mn3 O10 93.65(11) . . ?
O22 Mn3 O10 172.87(11) 5_736 . ?
O11 Mn3 O10 82.26(10) . . ?
O12 Mn3 O10 92.11(10) . . ?
O5 Mn3 Mn2 42.26(8) . . ?
O1 Mn3 Mn2 42.21(8) . . ?
O22 Mn3 Mn2 97.36(8) 5_736 . ?
O11 Mn3 Mn2 138.08(7) . . ?
O12 Mn3 Mn2 139.48(8) . . ?
O10 Mn3 Mn2 89.77(8) . . ?
O5 Mn3 Mn6 137.33(8) . 5_736 ?
O1 Mn3 Mn6 92.49(7) . 5_736 ?
O22 Mn3 Mn6 40.95(8) 5_736 5_736 ?
O11 Mn3 Mn6 89.82(7) . 5_736 ?
O12 Mn3 Mn6 41.83(7) . 5_736 ?
O10 Mn3 Mn6 133.93(8) . 5_736 ?
Mn2 Mn3 Mn6 123.14(2) . 5_736 ?
O5 Mn3 Mn5 90.57(7) . . ?
O1 Mn3 Mn5 135.10(8) . . ?
O22 Mn3 Mn5 133.18(8) 5_736 . ?
O11 Mn3 Mn5 40.86(7) . . ?
O12 Mn3 Mn5 88.88(7) . . ?
O10 Mn3 Mn5 41.55(8) . . ?
Mn2 Mn3 Mn5 117.54(2) . . ?
Mn6 Mn3 Mn5 119.29(2) 5_736 . ?
O5 Mn3 Mn6 137.13(8) . . ?
O1 Mn3 Mn6 138.37(8) . . ?
O22 Mn3 Mn6 86.80(8) 5_736 . ?
O11 Mn3 Mn6 40.90(7) . . ?
O12 Mn3 Mn6 41.24(7) . . ?
O10 Mn3 Mn6 86.07(8) . . ?
Mn2 Mn3 Mn6 175.83(3) . . ?
Mn6 Mn3 Mn6 60.50(2) 5_736 . ?
Mn5 Mn3 Mn6 58.787(18) . . ?
O13 Mn4 O5 97.26(11) . . ?
O13 Mn4 O15 89.68(12) . . ?
O5 Mn4 O15 172.83(12) . . ?
O13 Mn4 O16 172.27(11) . . ?
O5 Mn4 O16 90.25(11) . . ?
O15 Mn4 O16 82.76(12) . . ?
O13 Mn4 O17 92.63(12) . . ?
O5 Mn4 O17 93.29(11) . . ?
O15 Mn4 O17 88.19(14) . . ?
O16 Mn4 O17 88.78(12) . . ?
O13 Mn4 O14 94.10(12) . . ?
O5 Mn4 O14 90.23(12) . . ?
O15 Mn4 O14 87.45(14) . . ?
O16 Mn4 O14 83.98(12) . . ?
O17 Mn4 O14 171.96(12) . . ?
O18 Mn5 O11 93.53(11) . . ?
O18 Mn5 O19 92.52(11) . . ?
O11 Mn5 O19 83.57(10) . . ?
O18 Mn5 O13 82.84(11) . . ?
O11 Mn5 O13 88.79(11) . . ?
O19 Mn5 O13 170.82(12) . . ?
O18 Mn5 O10 175.82(11) . . ?
O11 Mn5 O10 83.73(10) . . ?
O19 Mn5 O10 90.31(11) . . ?
O13 Mn5 O10 93.92(11) . . ?
O18 Mn5 O20 93.45(11) . . ?
O11 Mn5 O20 172.48(11) . . ?
O19 Mn5 O20 93.33(11) . . ?
O13 Mn5 O20 94.85(11) . . ?
O10 Mn5 O20 89.45(11) . . ?
O18 Mn5 Mn8 42.14(8) . . ?
O11 Mn5 Mn8 100.37(8) . . ?
O19 Mn5 Mn8 134.43(8) . . ?
O13 Mn5 Mn8 42.23(8) . . ?
O10 Mn5 Mn8 135.22(8) . . ?
O20 Mn5 Mn8 86.70(8) . . ?
O18 Mn5 Mn6 91.31(8) . . ?
O11 Mn5 Mn6 42.57(7) . . ?
O19 Mn5 Mn6 41.14(7) . . ?
O13 Mn5 Mn6 130.71(8) . . ?
O10 Mn5 Mn6 88.81(7) . . ?
O20 Mn5 Mn6 134.41(8) . . ?
Mn8 Mn5 Mn6 124.09(3) . . ?
O18 Mn5 Mn3 134.75(8) . . ?
O11 Mn5 Mn3 41.67(7) . . ?
O19 Mn5 Mn3 88.69(7) . . ?
O13 Mn5 Mn3 88.97(7) . . ?
O10 Mn5 Mn3 42.22(7) . . ?
O20 Mn5 Mn3 131.66(9) . . ?
Mn8 Mn5 Mn3 124.08(3) . . ?
Mn6 Mn5 Mn3 61.508(18) . . ?
O19 Mn6 O22 97.80(11) . . ?
O19 Mn6 O21 92.41(11) . . ?
O22 Mn6 O21 92.71(11) . . ?
O19 Mn6 O12 175.55(11) . 5_736 ?
O22 Mn6 O12 83.23(10) . 5_736 ?
O21 Mn6 O12 91.86(11) . 5_736 ?
O19 Mn6 O11 82.78(10) . . ?
O22 Mn6 O11 174.15(11) . . ?
O21 Mn6 O11 93.08(11) . . ?
O12 Mn6 O11 95.75(10) 5_736 . ?
O19 Mn6 O12 93.53(11) . . ?
O22 Mn6 O12 92.57(10) . . ?
O21 Mn6 O12 171.45(11) . . ?
O12 Mn6 O12 82.09(11) 5_736 . ?
O11 Mn6 O12 81.59(10) . . ?
O19 Mn6 Mn5 41.42(8) . . ?
O22 Mn6 Mn5 139.20(8) . . ?
O21 Mn6 Mn5 90.95(7) . . ?
O12 Mn6 Mn5 137.25(8) 5_736 . ?
O11 Mn6 Mn5 41.50(7) . . ?
O12 Mn6 Mn5 89.44(7) . . ?
O19 Mn6 Mn3 139.21(8) . 5_736 ?
O22 Mn6 Mn3 41.42(7) . 5_736 ?
O21 Mn6 Mn3 89.54(8) . 5_736 ?
O12 Mn6 Mn3 42.06(7) 5_736 5_736 ?
O11 Mn6 Mn3 137.81(7) . 5_736 ?
O12 Mn6 Mn3 89.97(7) . 5_736 ?
Mn5 Mn6 Mn3 179.18(3) . 5_736 ?
O19 Mn6 Mn6 134.30(9) . 5_736 ?
O22 Mn6 Mn6 87.26(7) . 5_736 ?
O21 Mn6 Mn6 132.89(8) . 5_736 ?
O12 Mn6 Mn6 41.31(7) 5_736 5_736 ?
O11 Mn6 Mn6 88.20(7) . 5_736 ?
O12 Mn6 Mn6 40.77(7) . 5_736 ?
Mn5 Mn6 Mn6 118.54(3) . 5_736 ?
Mn3 Mn6 Mn6 60.67(2) 5_736 5_736 ?
O19 Mn6 Mn3 87.37(8) . . ?
O22 Mn6 Mn3 133.50(8) . . ?
O21 Mn6 Mn3 133.42(8) . . ?
O12 Mn6 Mn3 88.79(7) 5_736 . ?
O11 Mn6 Mn3 40.66(7) . . ?
O12 Mn6 Mn3 40.93(7) . . ?
Mn5 Mn6 Mn3 59.704(18) . . ?
Mn3 Mn6 Mn3 119.50(2) 5_736 . ?
Mn6 Mn6 Mn3 58.83(2) 5_736 . ?
O18 Mn7 O25 176.83(14) . . ?
O18 Mn7 O21 99.64(11) . . ?
O25 Mn7 O21 79.19(11) . . ?
O18 Mn7 O24 89.96(12) . . ?
O25 Mn7 O24 91.11(13) . . ?
O21 Mn7 O24 170.12(13) . . ?
O18 Mn7 O23 94.83(14) . . ?
O25 Mn7 O23 88.16(16) . . ?
O21 Mn7 O23 91.62(15) . . ?
O24 Mn7 O23 89.91(18) . . ?
O18 Mn7 O26 92.53(12) . . ?
O25 Mn7 O26 84.57(14) . . ?
O21 Mn7 O26 91.68(12) . . ?
O24 Mn7 O26 85.49(16) . . ?
O23 Mn7 O26 171.32(18) . . ?
O18 Mn7 Mn1 138.45(8) . 5_736 ?
O25 Mn7 Mn1 40.15(8) . 5_736 ?
O21 Mn7 Mn1 39.10(8) . 5_736 ?
O24 Mn7 Mn1 131.10(10) . 5_736 ?
O23 Mn7 Mn1 91.73(10) . 5_736 ?
O26 Mn7 Mn1 85.78(8) . 5_736 ?
O18 Mn8 O13 82.52(11) . . ?
O18 Mn8 O28 175.91(14) . . ?
O13 Mn8 O28 95.51(12) . . ?
O18 Mn8 O30 92.92(12) . . ?
O13 Mn8 O30 172.85(14) . . ?
O28 Mn8 O30 88.69(13) . . ?
O18 Mn8 O29 97.32(12) . . ?
O13 Mn8 O29 98.34(12) . . ?
O28 Mn8 O29 86.50(13) . . ?
O30 Mn8 O29 87.66(14) . . ?
O18 Mn8 O27 87.67(11) . . ?
O13 Mn8 O27 87.91(11) . . ?
O28 Mn8 O27 88.68(12) . . ?
O30 Mn8 O27 86.41(13) . . ?
O29 Mn8 O27 172.44(12) . . ?
O18 Mn8 Mn5 41.62(8) . . ?
O13 Mn8 Mn5 42.42(8) . . ?
O28 Mn8 Mn5 135.57(10) . . ?
O30 Mn8 Mn5 131.75(10) . . ?
O29 Mn8 Mn5 109.22(9) . . ?
O27 Mn8 Mn5 78.27(8) . . ?
Mn3 O1 Mn2 96.18(12) . . ?
Mn3 O1 Mn1 127.19(13) . . ?
Mn2 O1 Mn1 123.00(13) . . ?
C70' O1' Mn1 128.2(7) . . ?
C1 O2 Mn1 128.9(3) . . ?
C9 O3 Mn1 134.4(3) . . ?
C70 O4 Mn1 119.8(13) . . ?
Mn3 O5 Mn2 96.31(11) . . ?
Mn3 O5 Mn4 130.64(13) . . ?
Mn2 O5 Mn4 121.19(13) . . ?
C17 O6 Mn2 121.2(3) . . ?
C25 O7 Mn2 130.3(3) . . ?
C9 O8 Mn2 131.4(3) . . ?
C1 O9 Mn2 133.9(3) . . ?
C65 O10 Mn5 121.9(3) . . ?
C65 O10 Mn3 119.6(3) . . ?
Mn5 O10 Mn3 96.23(12) . . ?
Mn5 O11 Mn3 97.47(11) . . ?
Mn5 O11 Mn6 95.93(11) . . ?
Mn3 O11 Mn6 98.44(11) . . ?
Mn6 O12 Mn3 96.12(11) 5_736 . ?
Mn6 O12 Mn6 97.91(11) 5_736 . ?
Mn3 O12 Mn6 97.83(11) . . ?
Mn8 O13 Mn5 95.35(11) . . ?
Mn8 O13 Mn4 130.32(14) . . ?
Mn5 O13 Mn4 131.10(13) . . ?
C66 O14 Mn4 125.0(4) . . ?
C33 O15 Mn4 138.9(3) . . ?
C25 O16 Mn4 128.5(3) . . ?
C17 O17 Mn4 133.9(3) . . ?
Mn5 O18 Mn7 129.62(13) . . ?
Mn5 O18 Mn8 96.24(12) . . ?
Mn7 O18 Mn8 124.37(14) . . ?
C65' O19 Mn6 128.2(13) . . ?
C65' O19 Mn5 127.2(13) . . ?
Mn6 O19 Mn5 97.44(11) . . ?
C41 O20 Mn5 126.1(3) . . ?
Mn6 O21 Mn1 129.55(13) . 5_736 ?
Mn6 O21 Mn7 128.41(13) . . ?
Mn1 O21 Mn7 101.33(12) 5_736 . ?
C67 O22 Mn6 121.8(3) . . ?
C67 O22 Mn3 120.0(3) . 5_736 ?
Mn6 O22 Mn3 97.63(12) . 5_736 ?
C49 O23 Mn7 133.1(3) . . ?
C57 O24 Mn7 136.0(3) . . ?
C69 O25 Mn7 129.5(3) . . ?
C69 O25 Mn1 129.5(3) . 5_736 ?
Mn7 O25 Mn1 100.16(13) . 5_736 ?
C68 O26 Mn7 129.6(4) . . ?
C41 O27 Mn8 123.4(2) . . ?
C33 O28 Mn8 130.1(3) . . ?
C49 O29 Mn8 130.5(3) . . ?
C57 O30 Mn8 130.3(3) . . ?
O9 C1 O2 125.6(4) . . ?
O9 C1 C2 117.5(4) . . ?
O2 C1 C2 116.8(4) . . ?
C3 C2 C1 116.6(5) . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 121.5(5) . . ?
C8 C3 C2 118.5(5) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
O8 C9 O3 126.5(4) . . ?
O8 C9 C10 116.0(4) . . ?
O3 C9 C10 117.5(4) . . ?
C11 C10 C9 114.8(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 118.6(4) . . ?
C16 C11 C10 121.4(4) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
O17 C17 O6 125.6(4) . . ?
O17 C17 C18 117.2(4) . . ?
O6 C17 C18 117.3(4) . . ?
C19 C18 C17 115.1(4) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 118.2(3) . . ?
C24 C19 C18 121.8(3) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
O7 C25 O16 125.9(4) . . ?
O7 C25 C26 117.5(4) . . ?
O16 C25 C26 116.5(4) . . ?
C25 C26 C27 110.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 119.2(2) . . ?
C32 C27 C26 120.8(2) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
O28 C33 O15 126.5(4) . . ?
O28 C33 C34 117.4(4) . . ?
O15 C33 C34 116.1(4) . . ?
C35 C34 C33 112.1(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 120.2(4) . . ?
C40 C35 C34 119.7(4) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C35 C40 H40A 120.0 . . ?
O27 C41 O20 125.4(4) . . ?
O27 C41 C42 120.7(4) . . ?
O20 C41 C42 113.9(4) . . ?
C43 C42 C41 111.4(4) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 120.3(4) . . ?
C48 C43 C42 119.7(4) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
O23 C49 O29 125.2(5) . . ?
O23 C49 C50 117.3(5) . . ?
O29 C49 C50 117.5(5) . . ?
C51 C50 C49 111.2(4) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 119.6(3) . . ?
C56 C51 C50 120.4(3) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
O30 C57 O24 126.4(4) . . ?
O30 C57 C58 116.0(4) . . ?
O24 C57 C58 117.6(5) . . ?
C59 C58 C57 116.3(4) . . ?
C59 C58 H58A 108.2 . . ?
C57 C58 H58A 108.2 . . ?
C59 C58 H58B 108.2 . . ?
C57 C58 H58B 108.2 . . ?
H58A C58 H58B 107.4 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C64 C59 C58 120.0(5) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C59 C64 H64A 120.0 . . ?
O10 C65 H65A 109.5 . . ?
O10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O22 C67 H67A 109.5 . . ?
O22 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O22 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O26 C68 H68A 109.5 . . ?
O26 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O26 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O25 C69 H69A 109.5 . . ?
O25 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O25 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O1' C70' H70D 109.5 . . ?
O1' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
O1' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C103 C101 C102 88.3(16) . . ?
C101 C102 C103 38.1(10) . . ?
C101 C103 C102 53.6(11) . . ?
C202 C201 C203 58.1(7) . . ?
C201 C202 C203 67.6(8) . . ?
C202 C203 C201 54.3(6) . . ?
C302 O301 C302 59(3) 2_755 . ?
C302 C302 O301 60.7(15) 2_755 . ?
O19 C65' H65D 109.5 . . ?
O19 C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
O19 C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 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 O21 1.896(3) 5_736 ?
Mn1 O1 1.901(2) . ?
Mn1 O25 1.931(3) 5_736 ?
Mn1 O3 1.941(3) . ?
Mn1 O4 2.182(12) . ?
Mn1 O2 2.199(3) . ?
Mn1 O1' 2.313(6) . ?
Mn1 Mn7 2.9474(8) 5_736 ?
Mn2 O1 1.899(3) . ?
Mn2 O5 1.901(3) . ?
Mn2 O7 1.953(3) . ?
Mn2 O8 1.969(3) . ?
Mn2 O9 2.154(3) . ?
Mn2 O6 2.214(3) . ?
Mn2 Mn3 2.8096(8) . ?
Mn3 O5 1.871(2) . ?
Mn3 O1 1.877(3) . ?
Mn3 O22 1.899(2) 5_736 ?
Mn3 O11 1.910(2) . ?
Mn3 O12 1.917(2) . ?
Mn3 O10 1.925(2) . ?
Mn3 Mn6 2.8457(7) 5_736 ?
Mn3 Mn5 2.8484(7) . ?
Mn3 Mn6 2.8993(8) . ?
Mn4 O13 1.897(3) . ?
Mn4 O5 1.902(2) . ?
Mn4 O15 1.962(3) . ?
Mn4 O16 1.970(3) . ?
Mn4 O17 2.106(3) . ?
Mn4 O14 2.216(3) . ?
Mn5 O18 1.869(3) . ?
Mn5 O11 1.880(2) . ?
Mn5 O19 1.882(2) . ?
Mn5 O13 1.896(3) . ?
Mn5 O10 1.900(3) . ?
Mn5 O20 1.926(3) . ?
Mn5 Mn8 2.7978(8) . ?
Mn5 Mn6 2.8213(7) . ?
Mn6 O19 1.872(2) . ?
Mn6 O22 1.882(2) . ?
Mn6 O21 1.883(3) . ?
Mn6 O12 1.909(2) 5_736 ?
Mn6 O11 1.919(2) . ?
Mn6 O12 1.929(2) . ?
Mn6 Mn3 2.8457(7) 5_736 ?
Mn6 Mn6 2.8946(10) 5_736 ?
Mn7 O18 1.875(3) . ?
Mn7 O25 1.912(3) . ?
Mn7 O21 1.915(2) . ?
Mn7 O24 1.960(3) . ?
Mn7 O23 2.160(4) . ?
Mn7 O26 2.244(3) . ?
Mn7 Mn1 2.9474(8) 5_736 ?
Mn8 O18 1.888(2) . ?
Mn8 O13 1.889(3) . ?
Mn8 O28 1.944(3) . ?
Mn8 O30 1.965(3) . ?
Mn8 O29 2.189(3) . ?
Mn8 O27 2.216(3) . ?
O1' C70' 1.338(11) . ?
O2 C1 1.256(5) . ?
O3 C9 1.256(6) . ?
O4 C70 1.44(2) . ?
O6 C17 1.266(5) . ?
O7 C25 1.258(5) . ?
O8 C9 1.245(6) . ?
O9 C1 1.255(5) . ?
O10 C65 1.455(6) . ?
O12 Mn6 1.909(2) 5_736 ?
O14 C66 1.390(7) . ?
O15 C33 1.257(5) . ?
O16 C25 1.264(5) . ?
O17 C17 1.244(5) . ?
O19 C65' 1.35(3) . ?
O20 C41 1.297(5) . ?
O21 Mn1 1.896(3) 5_736 ?
O22 C67 1.494(7) . ?
O22 Mn3 1.899(2) 5_736 ?
O23 C49 1.234(6) . ?
O24 C57 1.247(5) . ?
O25 C69 1.376(5) . ?
O25 Mn1 1.931(3) 5_736 ?
O26 C68 1.364(7) . ?
O27 C41 1.235(5) . ?
O28 C33 1.253(5) . ?
O29 C49 1.241(6) . ?
O30 C57 1.239(6) . ?
C1 C2 1.521(7) . ?
C2 C3 1.468(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
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 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.519(6) . ?
C10 C11 1.508(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.530(6) . ?
C18 C19 1.529(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.512(6) . ?
C26 C27 1.526(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.524(6) . ?
C34 C35 1.443(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.511(6) . ?
C42 C43 1.483(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.536(7) . ?
C50 C51 1.490(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.526(6) . ?
C58 C59 1.458(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C101 C103 1.03(3) . ?
C101 C102 1.342(13) . ?
C102 C103 1.67(2) . ?
C201 C202 1.304(12) . ?
C201 C203 1.485(13) . ?
C202 C203 1.362(14) . ?
O301 C302 1.41(2) 2_755 ?
O301 C302 1.41(2) . ?
C302 C302 1.38(7) 2_755 ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
