# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d:1
_database_code_depnum_ccdc_archive 'CCDC 1046923'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H177 Cl Mn14 O59 P6 S12'
_chemical_formula_weight         4218.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7857(3)
_cell_length_b                   39.0027(6)
_cell_length_c                   27.3636(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2080(10)
_cell_angle_gamma                90.00
_cell_volume                     19790.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8592
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         122387
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            101744
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             34809
_reflns_number_gt                26607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups and camphorate ligands, a number of restraints were
applied and listed as follows:
BOND $H
DFIX 1.50 0.01 C7A C8 C7A C9 C7A C10
DANG 2.50 0.02 C8 C9 C9 C10 C8 C10
DFIX 1.53 0.01 C37 C39 C117 C119
ISOR 0.005 C8 C36 C37 C50 C98 C10 C33 C88 C40 C117 C119
ISOR 0.005 O12 C34
DELU 0.01 C97 C98
DELU 0.01 C97 C99
DELU 0.01 C33 C34
DELU 0.01 C33 C35
EADP C2 C3A C3B C4A C4B C5A C5B C6 C7A C7B
EADP C118 C119 C146
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 0.250 0.058 1697.9 54.8
2 0.004 0.750 0.061 1698.1 54.3
3 0.758 0.577 0.139 14.2 0.7
4 0.010 0.990 0.182 7.1 0.0
5 0.990 0.490 0.318 7.1 -0.2
6 0.241 0.077 0.361 14.2 1.0
7 0.758 0.923 0.639 14.1 0.7
8 0.010 0.510 0.682 7.1 0.1
9 0.990 0.010 0.818 7.1 -0.1
10 0.241 0.423 0.861 14.2 1.1
_platon_squeeze_details          
;
SQUEEZE removed six CH3OH molecules per formula unit. 
This valueis calculated based upon volume/count_electrons analysis.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0545P)²+79.1030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         34809
_refine_ls_number_parameters     2158
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

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 0.27135(4) 0.640642(17) 0.64256(3) 0.01709(16) Uani 1 1 d . . .
Cl1 Cl 0.44106(6) 0.58804(3) 0.71216(4) 0.0168(2) Uani 1 1 d . . .
S1 S 0.13581(8) 0.67897(5) 0.58299(7) 0.0536(5) Uani 1 1 d . . .
P1 P 0.35835(7) 0.59223(3) 0.58061(4) 0.0153(3) Uani 1 1 d . . .
O1 O 0.30513(17) 0.68023(8) 0.59719(12) 0.0175(7) Uani 1 1 d . . .
C1 C 0.2723(3) 0.70591(14) 0.5740(2) 0.0347(14) Uani 1 1 d . . .
Mn2 Mn 0.41624(4) 0.673555(17) 0.62657(3) 0.01437(15) Uani 1 1 d . . .
S2 S 0.40297(7) 0.73524(3) 0.55370(5) 0.0218(3) Uani 1 1 d . . .
P2 P 0.57176(7) 0.52458(3) 0.67388(4) 0.0134(2) Uani 1 1 d . . .
O2 O 0.43281(18) 0.72087(7) 0.66745(11) 0.0168(7) Uani 1 1 d . . .
C2 C 0.3096(3) 0.73321(17) 0.5532(3) 0.0520(10) Uani 1 1 d . . .
Mn3 Mn 0.45552(4) 0.692198(16) 0.73990(3) 0.01292(15) Uani 1 1 d . . .
S3 S 0.47338(7) 0.77285(3) 0.75193(4) 0.0159(2) Uani 1 1 d . . .
P3 P 0.58375(6) 0.65597(3) 0.68990(4) 0.0128(2) Uani 1 1 d . . .
O3 O 0.35627(17) 0.71568(8) 0.75563(12) 0.0181(7) Uani 1 1 d . . .
C3A C 0.2734(6) 0.7539(3) 0.5124(5) 0.0520(10) Uani 0.60 1 d P . .
Mn4 Mn 0.29630(4) 0.668195(17) 0.74690(3) 0.01436(15) Uani 1 1 d . . .
S4 S 0.19527(8) 0.72690(3) 0.77428(7) 0.0380(4) Uani 1 1 d . . .
P4 P 0.21862(6) 0.59095(3) 0.73388(4) 0.0135(2) Uani 1 1 d . . .
O4 O 0.23007(18) 0.69150(8) 0.68145(14) 0.0255(8) Uani 1 1 d . . .
C4A C 0.1975(6) 0.7536(3) 0.5001(5) 0.0520(10) Uani 0.60 1 d P . .
Mn5 Mn 0.25646(4) 0.542981(17) 0.63386(2) 0.01385(15) Uani 1 1 d . . .
S5 S 0.12092(6) 0.51309(3) 0.56173(4) 0.0160(2) Uani 1 1 d . . .
P5 P 0.42844(7) 0.65545(3) 0.84470(4) 0.0138(3) Uani 1 1 d . . .
O5 O 0.43382(18) 0.70121(8) 0.56234(11) 0.0194(7) Uani 1 1 d . . .
C5A C 0.1608(6) 0.7289(3) 0.5227(5) 0.0520(10) Uani 0.60 1 d P . .
Mn6 Mn 0.40490(4) 0.510374(17) 0.61501(2) 0.01369(15) Uani 1 1 d . . .
S6 S 0.38519(7) 0.45590(3) 0.52824(4) 0.0167(3) Uani 1 1 d . . .
P6 P 0.41757(6) 0.52077(3) 0.82166(4) 0.0123(2) Uani 1 1 d . . .
O6 O 0.4134(2) 0.75189(9) 0.50904(13) 0.0324(9) Uani 1 1 d . . .
C6 C 0.1967(3) 0.70870(17) 0.5647(3) 0.0520(10) Uani 1 1 d . . .
Mn7 Mn 0.43123(4) 0.484177(17) 0.71822(2) 0.01264(15) Uani 1 1 d . . .
S7 S 0.45403(6) 0.40382(3) 0.71814(4) 0.0142(2) Uani 1 1 d . . .
O7 O 0.50257(17) 0.73922(7) 0.76682(11) 0.0157(7) Uani 1 1 d . . .
C7A C 0.1599(5) 0.7819(2) 0.4651(4) 0.0520(10) Uani 0.60 1 d PD . .
Mn8 Mn 0.27454(4) 0.508206(17) 0.73179(2) 0.01322(15) Uani 1 1 d . . .
S8 S 0.17265(6) 0.44402(3) 0.74213(4) 0.0151(2) Uani 1 1 d . . .
O8 O 0.51178(18) 0.80140(8) 0.77664(12) 0.0197(7) Uani 1 1 d . . .
C8 C 0.1881(7) 0.7733(4) 0.4173(4) 0.139(5) Uani 1 1 d DU . .
Mn9 Mn 0.58103(4) 0.530683(17) 0.79996(3) 0.01425(15) Uani 1 1 d . . .
S9 S 0.69782(7) 0.47923(3) 0.85498(4) 0.0193(3) Uani 1 1 d . . .
O9 O 0.2299(2) 0.69460(9) 0.79231(14) 0.0293(9) Uani 1 1 d . . .
C9 C 0.1789(5) 0.8177(2) 0.4880(4) 0.116(5) Uani 1 1 d D . .
Mn10 Mn 0.65168(4) 0.585197(17) 0.74918(3) 0.01443(15) Uani 1 1 d . . .
S10 S 0.82011(7) 0.58276(3) 0.75952(5) 0.0212(3) Uani 1 1 d . . .
O10 O 0.1527(2) 0.74276(10) 0.8071(2) 0.0584(15) Uani 1 1 d . . .
C10 C 0.0796(6) 0.7740(4) 0.4551(6) 0.157(6) Uani 1 1 d DU . .
Mn11 Mn 0.59063(4) 0.645584(17) 0.81042(3) 0.01388(15) Uani 1 1 d . . .
S11 S 0.71889(7) 0.68478(3) 0.87838(5) 0.0237(3) Uani 1 1 d . . .
O11 O 0.1725(2) 0.64649(10) 0.59362(14) 0.0370(10) Uani 1 1 d . . .
C11 C 0.4461(2) 0.75201(11) 0.65328(18) 0.0163(10) Uani 1 1 d . . .
Mn12 Mn 0.53299(4) 0.586054(17) 0.87157(2) 0.01311(15) Uani 1 1 d . . .
S12 S 0.61098(7) 0.58010(3) 0.98165(4) 0.0184(3) Uani 1 1 d . . .
O12 O 0.0730(3) 0.67783(15) 0.54558(19) 0.0689(15) Uani 1 1 d U . .
C12 C 0.4700(3) 0.77850(12) 0.68793(18) 0.0180(10) Uani 1 1 d . . .
Mn13 Mn 0.50612(4) 0.598329(17) 0.63597(3) 0.01648(16) Uani 1 1 d . . .
O13 O 0.37516(17) 0.65810(8) 0.69594(11) 0.0150(7) Uani 1 1 d . . .
C13 C 0.4860(3) 0.81142(12) 0.67334(19) 0.0222(11) Uani 1 1 d . . .
H13 H 0.5014 0.8282 0.6979 0.027 Uiso 1 1 calc R . .
Mn14 Mn 0.35077(4) 0.591177(17) 0.83082(3) 0.01610(16) Uani 1 1 d . . .
O14 O 0.29014(17) 0.50641(8) 0.58173(11) 0.0164(7) Uani 1 1 d . . .
C14 C 0.4798(3) 0.82045(12) 0.6234(2) 0.0269(12) Uani 1 1 d . . .
O15 O 0.20721(17) 0.49553(8) 0.66343(11) 0.0170(7) Uani 1 1 d . . .
C15 C 0.4546(3) 0.79543(13) 0.58897(19) 0.0245(12) Uani 1 1 d . . .
H15 H 0.4483 0.8009 0.5547 0.029 Uiso 1 1 calc R . .
O16 O 0.33478(17) 0.45928(7) 0.73256(11) 0.0139(7) Uani 1 1 d . . .
C16 C 0.4383(3) 0.76231(12) 0.60326(18) 0.0188(10) Uani 1 1 d . . .
O17 O 0.39822(17) 0.45785(7) 0.64180(11) 0.0158(7) Uani 1 1 d . . .
C17 C 0.5012(4) 0.85653(13) 0.6089(2) 0.0338(14) Uani 1 1 d . . .
O18 O 0.15713(17) 0.54342(8) 0.58519(11) 0.0170(7) Uani 1 1 d . . .
C18 C 0.5803(4) 0.86168(15) 0.6298(2) 0.0444(17) Uani 1 1 d . . .
H18A H 0.5869 0.8606 0.6661 0.067 Uiso 1 1 calc R . .
H18B H 0.5961 0.8841 0.6196 0.067 Uiso 1 1 calc R . .
H18C H 0.6090 0.8436 0.6174 0.067 Uiso 1 1 calc R . .
O19 O 0.05617(18) 0.52012(8) 0.52766(12) 0.0218(8) Uani 1 1 d . . .
C19 C 0.4546(4) 0.88324(13) 0.6308(2) 0.0366(15) Uani 1 1 d . . .
H19A H 0.4036 0.8790 0.6182 0.055 Uiso 1 1 calc R . .
H19B H 0.4676 0.9063 0.6211 0.055 Uiso 1 1 calc R . .
H19C H 0.4631 0.8814 0.6670 0.055 Uiso 1 1 calc R . .
O20 O 0.20128(17) 0.47614(8) 0.76472(12) 0.0175(7) Uani 1 1 d . . .
C20 C 0.4903(4) 0.86089(15) 0.5526(2) 0.0451(17) Uani 1 1 d . . .
H20A H 0.5211 0.8446 0.5384 0.068 Uiso 1 1 calc R . .
H20B H 0.5031 0.8843 0.5444 0.068 Uiso 1 1 calc R . .
H20C H 0.4397 0.8565 0.5388 0.068 Uiso 1 1 calc R . .
O21 O 0.12498(18) 0.42555(8) 0.76862(12) 0.0190(7) Uani 1 1 d . . .
C21 C 0.3345(3) 0.74745(12) 0.75894(18) 0.0188(10) Uani 1 1 d . . .
O22 O 0.48316(16) 0.43683(7) 0.73619(11) 0.0143(7) Uani 1 1 d . . .
C22 C 0.2629(3) 0.75647(12) 0.7645(2) 0.0261(12) Uani 1 1 d . . .
O23 O 0.49500(18) 0.37463(8) 0.73872(12) 0.0179(7) Uani 1 1 d . . .
C23 C 0.2417(3) 0.79071(13) 0.7682(2) 0.0338(14) Uani 1 1 d . . .
H23 H 0.1928 0.7954 0.7708 0.041 Uiso 1 1 calc R . .
O24 O 0.42193(18) 0.48730(8) 0.54746(11) 0.0176(7) Uani 1 1 d . . .
C24 C 0.2889(3) 0.81792(13) 0.7681(2) 0.0293(13) Uani 1 1 d . . .
O25 O 0.40217(19) 0.44443(8) 0.48154(12) 0.0215(8) Uani 1 1 d . . .
C25 C 0.3591(3) 0.80975(12) 0.76423(18) 0.0215(11) Uani 1 1 d . . .
H25 H 0.3933 0.8277 0.7647 0.026 Uiso 1 1 calc R . .
O26 O 0.35410(16) 0.52244(7) 0.68139(11) 0.0135(7) Uani 1 1 d . . .
C26 C 0.3819(3) 0.77600(12) 0.75967(17) 0.0174(10) Uani 1 1 d . . .
O27 O 0.70130(18) 0.54900(8) 0.80705(12) 0.0189(7) Uani 1 1 d . . .
C27 C 0.2665(3) 0.85538(13) 0.7748(3) 0.0382(15) Uani 1 1 d . . .
O28 O 0.60041(17) 0.54144(8) 0.87858(11) 0.0154(7) Uani 1 1 d . . .
C28 C 0.1849(4) 0.85915(17) 0.7693(5) 0.092(4) Uani 1 1 d . . .
H28A H 0.1627 0.8513 0.7363 0.137 Uiso 1 1 calc R . .
H28B H 0.1727 0.8833 0.7735 0.137 Uiso 1 1 calc R . .
H28C H 0.1669 0.8453 0.7946 0.137 Uiso 1 1 calc R . .
O29 O 0.61913(18) 0.62389(8) 0.88818(11) 0.0183(7) Uani 1 1 d . . .
C29 C 0.3019(5) 0.86659(16) 0.8269(3) 0.067(2) Uani 1 1 d . . .
H29A H 0.2882 0.8903 0.8328 0.101 Uiso 1 1 calc R . .
H29B H 0.3544 0.8650 0.8296 0.101 Uiso 1 1 calc R . .
H29C H 0.2856 0.8516 0.8516 0.101 Uiso 1 1 calc R . .
O30 O 0.69561(17) 0.62728(8) 0.79658(12) 0.0172(7) Uani 1 1 d . . .
C30 C 0.2953(4) 0.87849(14) 0.7368(2) 0.0424(16) Uani 1 1 d . . .
H30A H 0.2739 0.8715 0.7033 0.064 Uiso 1 1 calc R . .
H30B H 0.3479 0.8763 0.7407 0.064 Uiso 1 1 calc R . .
H30C H 0.2826 0.9024 0.7422 0.064 Uiso 1 1 calc R . .
O31 O 0.62768(18) 0.48252(8) 0.82366(12) 0.0190(7) Uani 1 1 d . . .
C31 C 0.1638(3) 0.70096(13) 0.6797(2) 0.0345(15) Uani 1 1 d . . .
O32 O 0.71832(19) 0.44508(9) 0.87083(13) 0.0264(8) Uani 1 1 d . . .
C32 C 0.1100(3) 0.69528(15) 0.6374(3) 0.0464(19) Uani 1 1 d . . .
O33 O 0.54044(17) 0.58004(8) 0.95042(11) 0.0170(7) Uani 1 1 d . . .
C33 C 0.0373(4) 0.70104(18) 0.6362(3) 0.0581(19) Uani 1 1 d U . .
H33 H 0.0041 0.6957 0.6073 0.070 Uiso 1 1 calc R . .
O34 O 0.61124(19) 0.57392(9) 1.03332(12) 0.0252(8) Uani 1 1 d . . .
C34 C 0.0132(4) 0.7144(2) 0.6762(4) 0.069(2) Uani 1 1 d U . .
O35 O 0.65371(18) 0.68816(8) 0.84174(13) 0.0216(8) Uani 1 1 d . . .
C35 C 0.0642(4) 0.72401(17) 0.7176(4) 0.071(3) Uani 1 1 d . . .
H35 H 0.0483 0.7349 0.7449 0.085 Uiso 1 1 calc R . .
O36 O 0.7572(2) 0.71584(10) 0.89212(14) 0.0347(10) Uani 1 1 d . . .
C36 C 0.1373(3) 0.71779(14) 0.7189(3) 0.0400(15) Uani 1 1 d U . .
O37 O 0.75450(18) 0.58757(8) 0.72414(12) 0.0205(7) Uani 1 1 d . . .
C37 C -0.0700(6) 0.7156(3) 0.6762(5) 0.110(4) Uani 1 1 d DU . .
O38 O 0.88659(19) 0.58664(9) 0.74061(13) 0.0265(8) Uani 1 1 d . . .
C38 C -0.0917(6) 0.6787(3) 0.6928(7) 0.156(7) Uani 1 1 d . . .
O39 O 0.56408(17) 0.58997(8) 0.79756(11) 0.0148(7) Uani 1 1 d . . .
C39 C -0.0854(6) 0.7504(4) 0.6948(5) 0.153(7) Uani 1 1 d D . .
O40 O 0.29245(18) 0.59194(8) 0.60788(11) 0.0183(7) Uani 1 1 d . . .
C40 C -0.1144(8) 0.7165(4) 0.6215(6) 0.142(5) Uani 1 1 d U . .
O41 O 0.40624(18) 0.56091(8) 0.59288(12) 0.0191(7) Uani 1 1 d . . .
C41 C 0.1476(3) 0.47882(11) 0.65183(17) 0.0148(10) Uani 1 1 d . . .
O42 O 0.40496(18) 0.62348(8) 0.59727(11) 0.0169(7) Uani 1 1 d . . .
C42 C 0.1243(3) 0.45286(12) 0.68227(18) 0.0194(11) Uani 1 1 d . . .
O43 O 0.49950(17) 0.50594(8) 0.67271(11) 0.0164(7) Uani 1 1 d . . .
C43 C 0.0643(3) 0.43303(14) 0.6673(2) 0.0296(13) Uani 1 1 d . . .
H43 H 0.0530 0.4153 0.6886 0.035 Uiso 1 1 calc R . .
O44 O 0.56475(17) 0.55411(8) 0.63780(11) 0.0171(7) Uani 1 1 d . . .
C44 C 0.0195(3) 0.43777(15) 0.6221(2) 0.0337(14) Uani 1 1 d . . .
O45 O 0.59989(17) 0.53700(8) 0.72702(11) 0.0154(7) Uani 1 1 d . . .
C45 C 0.0385(3) 0.46434(13) 0.59267(19) 0.0260(12) Uani 1 1 d . . .
H45 H 0.0087 0.4691 0.5620 0.031 Uiso 1 1 calc R . .
O46 O 0.60997(17) 0.61874(8) 0.69415(11) 0.0169(7) Uani 1 1 d . . .
C46 C 0.0994(3) 0.48396(12) 0.60680(18) 0.0180(10) Uani 1 1 d . . .
O47 O 0.55935(17) 0.66849(7) 0.73794(11) 0.0136(7) Uani 1 1 d . . .
C47 C -0.0480(4) 0.4160(2) 0.6045(2) 0.057(2) Uani 1 1 d . . .
O48 O 0.52053(17) 0.65618(8) 0.64720(11) 0.0171(7) Uani 1 1 d . . .
C48 C -0.0523(4) 0.3848(2) 0.6384(3) 0.074(3) Uani 1 1 d . . .
H48A H -0.0080 0.3713 0.6404 0.110 Uiso 1 1 calc R . .
H48B H -0.0938 0.3706 0.6248 0.110 Uiso 1 1 calc R . .
H48C H -0.0578 0.3927 0.6715 0.110 Uiso 1 1 calc R . .
O49 O 0.23444(17) 0.55917(8) 0.70470(11) 0.0161(7) Uani 1 1 d . . .
C49 C -0.1138(4) 0.4383(3) 0.6030(3) 0.081(3) Uani 1 1 d . . .
H49A H -0.1137 0.4487 0.6356 0.122 Uiso 1 1 calc R . .
H49B H -0.1573 0.4243 0.5942 0.122 Uiso 1 1 calc R . .
H49C H -0.1131 0.4564 0.5783 0.122 Uiso 1 1 calc R . .
O50 O 0.25330(17) 0.58928(8) 0.78763(11) 0.0167(7) Uani 1 1 d . . .
C50 C -0.0452(4) 0.40234(19) 0.5522(3) 0.061(2) Uani 1 1 d U . .
H50A H -0.0423 0.4216 0.5297 0.092 Uiso 1 1 calc R . .
H50B H -0.0889 0.3890 0.5407 0.092 Uiso 1 1 calc R . .
H50C H -0.0027 0.3877 0.5529 0.092 Uiso 1 1 calc R . .
O51 O 0.24385(17) 0.62353(8) 0.70935(12) 0.0169(7) Uani 1 1 d . . .
C51 C 0.3154(2) 0.42713(11) 0.73163(16) 0.0131(10) Uani 1 1 d . . .
O52 O 0.35474(17) 0.64841(8) 0.81284(11) 0.0158(7) Uani 1 1 d . . .
C52 C 0.3638(2) 0.39905(11) 0.72791(16) 0.0143(10) Uani 1 1 d . . .
O53 O 0.48382(17) 0.66697(8) 0.81240(11) 0.0159(7) Uani 1 1 d . . .
C53 C 0.3420(3) 0.36497(12) 0.72620(18) 0.0204(11) Uani 1 1 d . . .
H53 H 0.3768 0.3477 0.7234 0.024 Uiso 1 1 calc R . .
O54 O 0.44991(17) 0.62111(8) 0.87005(11) 0.0161(7) Uani 1 1 d . . .
C54 C 0.2722(3) 0.35511(12) 0.72842(18) 0.0209(11) Uani 1 1 d . . .
O55 O 0.43952(17) 0.55598(8) 0.84487(11) 0.0153(7) Uani 1 1 d . . .
C55 C 0.2242(3) 0.38129(12) 0.73320(18) 0.0203(11) Uani 1 1 d . . .
H55 H 0.1755 0.3757 0.7353 0.024 Uiso 1 1 calc R . .
O56 O 0.47317(17) 0.50932(7) 0.78874(11) 0.0142(7) Uani 1 1 d . . .
C56 C 0.2449(3) 0.41593(12) 0.73510(17) 0.0159(10) Uani 1 1 d . . .
O57 O 0.34271(17) 0.52488(8) 0.79245(11) 0.0155(7) Uani 1 1 d . . .
C57 C 0.2509(3) 0.31699(13) 0.7253(2) 0.0295(13) Uani 1 1 d . . .
O58 O 0.5624(3) 0.60858(9) 0.57326(14) 0.0436(12) Uani 1 1 d . . .
C58 C 0.2714(4) 0.30178(16) 0.6769(3) 0.0488(18) Uani 1 1 d . . .
H58A H 0.2548 0.2780 0.6731 0.073 Uiso 1 1 calc R . .
H58B H 0.3239 0.3025 0.6786 0.073 Uiso 1 1 calc R . .
H58C H 0.2485 0.3153 0.6485 0.073 Uiso 1 1 calc R . .
O59 O 0.30021(19) 0.59160(9) 0.89484(13) 0.0251(8) Uani 1 1 d . . .
C59 C 0.2917(4) 0.29825(15) 0.7689(3) 0.0512(19) Uani 1 1 d . . .
H59A H 0.2774 0.3070 0.7994 0.077 Uiso 1 1 calc R . .
H59B H 0.3436 0.3018 0.7699 0.077 Uiso 1 1 calc R . .
H59C H 0.2809 0.2737 0.7657 0.077 Uiso 1 1 calc R . .
C60 C 0.1703(4) 0.31218(15) 0.7247(3) 0.054(2) Uani 1 1 d . . .
H60A H 0.1586 0.2877 0.7224 0.081 Uiso 1 1 calc R . .
H60B H 0.1435 0.3242 0.6961 0.081 Uiso 1 1 calc R . .
H60C H 0.1570 0.3215 0.7552 0.081 Uiso 1 1 calc R . .
C61 C 0.4173(2) 0.42929(11) 0.62307(17) 0.0150(10) Uani 1 1 d . . .
C62 C 0.4094(3) 0.42264(12) 0.57148(17) 0.0173(10) Uani 1 1 d . . .
C63 C 0.4227(3) 0.39010(12) 0.55278(18) 0.0212(11) Uani 1 1 d . . .
H63 H 0.4148 0.3867 0.5180 0.025 Uiso 1 1 calc R . .
C64 C 0.4472(3) 0.36273(12) 0.58368(19) 0.0232(11) Uani 1 1 d . . .
C65 C 0.4599(3) 0.36967(12) 0.63419(18) 0.0182(10) Uani 1 1 d . . .
H65 H 0.4784 0.3519 0.6565 0.022 Uiso 1 1 calc R . .
C66 C 0.4466(3) 0.40134(11) 0.65304(17) 0.0160(10) Uani 1 1 d . . .
C67 C 0.4610(3) 0.32659(12) 0.56450(19) 0.0290(13) Uani 1 1 d . . .
C68 C 0.5415(4) 0.31798(15) 0.5782(2) 0.0426(16) Uani 1 1 d . . .
H68A H 0.5508 0.2953 0.5653 0.064 Uiso 1 1 calc R . .
H68B H 0.5551 0.3180 0.6143 0.064 Uiso 1 1 calc R . .
H68C H 0.5701 0.3352 0.5638 0.064 Uiso 1 1 calc R . .
C69 C 0.4166(4) 0.30033(14) 0.5892(2) 0.0367(15) Uani 1 1 d . . .
H69A H 0.3652 0.3061 0.5812 0.055 Uiso 1 1 calc R . .
H69B H 0.4317 0.3009 0.6251 0.055 Uiso 1 1 calc R . .
H69C H 0.4247 0.2773 0.5768 0.055 Uiso 1 1 calc R . .
C70 C 0.4385(4) 0.32365(14) 0.5080(2) 0.0376(15) Uani 1 1 d . . .
H70A H 0.3880 0.3305 0.4989 0.056 Uiso 1 1 calc R . .
H70B H 0.4443 0.2999 0.4977 0.056 Uiso 1 1 calc R . .
H70C H 0.4690 0.3387 0.4914 0.056 Uiso 1 1 calc R . .
C71 C 0.2560(3) 0.48699(11) 0.54662(16) 0.0162(10) Uani 1 1 d . . .
C72 C 0.1799(3) 0.48909(12) 0.53053(17) 0.0183(10) Uani 1 1 d . . .
C73 C 0.1439(3) 0.46950(12) 0.49163(18) 0.0212(11) Uani 1 1 d . . .
H73 H 0.0932 0.4721 0.4827 0.025 Uiso 1 1 calc R . .
C74 C 0.1795(3) 0.44653(12) 0.46568(18) 0.0227(11) Uani 1 1 d . . .
C75 C 0.2533(3) 0.44358(12) 0.48070(17) 0.0218(11) Uani 1 1 d . . .
H75 H 0.2794 0.4278 0.4639 0.026 Uiso 1 1 calc R . .
C76 C 0.2910(3) 0.46280(12) 0.51930(17) 0.0189(10) Uani 1 1 d . . .
C77 C 0.1367(3) 0.42679(14) 0.4216(2) 0.0315(13) Uani 1 1 d . . .
C78 C 0.1035(3) 0.45244(17) 0.3820(2) 0.0389(15) Uani 1 1 d . . .
H78A H 0.0702 0.4676 0.3959 0.058 Uiso 1 1 calc R . .
H78B H 0.0772 0.4400 0.3536 0.058 Uiso 1 1 calc R . .
H78C H 0.1418 0.4661 0.3712 0.058 Uiso 1 1 calc R . .
C79 C 0.0769(4) 0.40592(16) 0.4401(2) 0.0408(16) Uani 1 1 d . . .
H79A H 0.0433 0.4215 0.4527 0.061 Uiso 1 1 calc R . .
H79B H 0.0984 0.3905 0.4666 0.061 Uiso 1 1 calc R . .
H79C H 0.0509 0.3924 0.4127 0.061 Uiso 1 1 calc R . .
C80 C 0.1857(4) 0.40217(16) 0.3987(2) 0.0416(16) Uani 1 1 d . . .
H80A H 0.1573 0.3899 0.3710 0.062 Uiso 1 1 calc R . .
H80B H 0.2073 0.3857 0.4238 0.062 Uiso 1 1 calc R . .
H80C H 0.2240 0.4152 0.3867 0.062 Uiso 1 1 calc R . .
C81 C 0.7576(3) 0.52996(13) 0.80521(18) 0.0199(11) Uani 1 1 d . . .
C82 C 0.7654(3) 0.49625(13) 0.82463(18) 0.0205(11) Uani 1 1 d . . .
C83 C 0.8262(3) 0.47613(14) 0.82452(19) 0.0267(12) Uani 1 1 d . . .
H83 H 0.8276 0.4537 0.8381 0.032 Uiso 1 1 calc R . .
C84 C 0.8852(3) 0.48824(15) 0.8049(2) 0.0300(13) Uani 1 1 d . . .
C85 C 0.8794(3) 0.52128(14) 0.7848(2) 0.0286(12) Uani 1 1 d . . .
H85 H 0.9185 0.5302 0.7705 0.034 Uiso 1 1 calc R . .
C86 C 0.8187(3) 0.54146(14) 0.78495(18) 0.0245(12) Uani 1 1 d . . .
C87 C 0.9531(3) 0.46621(15) 0.8029(2) 0.0389(15) Uani 1 1 d . . .
C88 C 0.9627(6) 0.4408(3) 0.8463(4) 0.109(4) Uani 1 1 d U . .
H88A H 0.9257 0.4229 0.8401 0.164 Uiso 1 1 calc R . .
H88B H 0.9580 0.4530 0.8769 0.164 Uiso 1 1 calc R . .
H88C H 1.0106 0.4303 0.8496 0.164 Uiso 1 1 calc R . .
C89 C 0.9456(5) 0.4487(3) 0.7541(5) 0.133(6) Uani 1 1 d . . .
C90 C 1.0199(4) 0.48795(19) 0.8101(3) 0.060(2) Uani 1 1 d . . .
H90A H 1.0625 0.4732 0.8133 0.090 Uiso 1 1 calc R . .
H90B H 1.0215 0.5017 0.8402 0.090 Uiso 1 1 calc R . .
H90C H 1.0192 0.5032 0.7816 0.090 Uiso 1 1 calc R . .
C91 C 0.6529(3) 0.53261(12) 0.91316(17) 0.0172(10) Uani 1 1 d . . .
C92 C 0.6666(3) 0.54849(12) 0.96075(17) 0.0190(10) Uani 1 1 d . . .
C93 C 0.7256(3) 0.54009(14) 0.99649(19) 0.0250(12) Uani 1 1 d . . .
H93 H 0.7326 0.5521 1.0270 0.030 Uiso 1 1 calc R . .
C94 C 0.7743(3) 0.51479(15) 0.9889(2) 0.0294(13) Uani 1 1 d . . .
C95 C 0.7600(3) 0.49755(14) 0.94471(19) 0.0256(12) Uani 1 1 d . . .
H95 H 0.7914 0.4795 0.9387 0.031 Uiso 1 1 calc R . .
C96 C 0.7017(3) 0.50538(12) 0.90818(17) 0.0185(10) Uani 1 1 d . . .
C97 C 0.8403(3) 0.50531(17) 1.0290(2) 0.0413(15) Uani 1 1 d U . .
C98 C 0.8457(6) 0.5290(3) 1.0731(4) 0.095(3) Uani 1 1 d U . .
H98A H 0.8832 0.5206 1.0995 0.142 Uiso 1 1 calc R . .
H98B H 0.7993 0.5296 1.0851 0.142 Uiso 1 1 calc R . .
H98C H 0.8582 0.5521 1.0633 0.142 Uiso 1 1 calc R . .
C99 C 0.8246(5) 0.4702(3) 1.0508(4) 0.098(4) Uani 1 1 d U . .
H99A H 0.8192 0.4529 1.0245 0.147 Uiso 1 1 calc R . .
H99B H 0.7799 0.4716 1.0649 0.147 Uiso 1 1 calc R . .
H99C H 0.8646 0.4638 1.0767 0.147 Uiso 1 1 calc R . .
C100 C 0.9053(4) 0.5030(3) 1.0063(3) 0.104(4) Uani 1 1 d . . .
C101 C 0.6548(3) 0.63543(12) 0.92996(18) 0.0186(11) Uani 1 1 d . . .
C102 C 0.6989(3) 0.66557(13) 0.93265(19) 0.0228(11) Uani 1 1 d . . .
C103 C 0.7365(3) 0.67782(14) 0.9766(2) 0.0334(14) Uani 1 1 d . . .
H103 H 0.7644 0.6981 0.9760 0.040 Uiso 1 1 calc R . .
C104 C 0.7353(3) 0.66171(15) 1.0219(2) 0.0357(14) Uani 1 1 d . . .
C105 C 0.6934(3) 0.63221(14) 1.02066(19) 0.0284(12) Uani 1 1 d . . .
H105 H 0.6914 0.6203 1.0507 0.034 Uiso 1 1 calc R . .
C106 C 0.6542(3) 0.61953(12) 0.97665(18) 0.0217(11) Uani 1 1 d . . .
C107 C 0.7782(4) 0.67619(18) 1.0702(2) 0.0477(18) Uani 1 1 d . . .
C108 C 0.8558(5) 0.6839(3) 1.0617(3) 0.084(3) Uani 1 1 d . . .
H10G H 0.8546 0.7009 1.0351 0.127 Uiso 1 1 calc R . .
H10H H 0.8784 0.6628 1.0524 0.127 Uiso 1 1 calc R . .
H10I H 0.8838 0.6931 1.0923 0.127 Uiso 1 1 calc R . .
C109 C 0.7412(5) 0.70842(18) 1.0837(3) 0.062(2) Uani 1 1 d . . .
H10J H 0.7379 0.7248 1.0563 0.093 Uiso 1 1 calc R . .
H10K H 0.7692 0.7186 1.1135 0.093 Uiso 1 1 calc R . .
H10L H 0.6927 0.7028 1.0901 0.093 Uiso 1 1 calc R . .
C110 C 0.7845(4) 0.65015(19) 1.1121(2) 0.058(2) Uani 1 1 d . . .
H11A H 0.8137 0.6598 1.1418 0.086 Uiso 1 1 calc R . .
H11B H 0.8076 0.6293 1.1022 0.086 Uiso 1 1 calc R . .
H11C H 0.7364 0.6446 1.1192 0.086 Uiso 1 1 calc R . .
C111 C 0.7607(3) 0.63113(13) 0.81960(18) 0.0215(11) Uani 1 1 d . . .
C112 C 0.8212(3) 0.61131(15) 0.80923(19) 0.0281(12) Uani 1 1 d . . .
C113 C 0.8880(3) 0.6124(2) 0.8389(3) 0.064(2) Uani 1 1 d . . .
H113 H 0.9255 0.5983 0.8306 0.077 Uiso 1 1 calc R . .
C114 C 0.9024(4) 0.6332(3) 0.8801(4) 0.108(4) Uani 1 1 d . . .
C115 C 0.8483(4) 0.6558(3) 0.8870(3) 0.089(4) Uani 1 1 d . . .
H115 H 0.8582 0.6727 0.9122 0.107 Uiso 1 1 calc R . .
C116 C 0.7795(3) 0.65501(16) 0.8585(2) 0.0349(14) Uani 1 1 d . . .
C118 C 0.9688(8) 0.5843(4) 0.9413(5) 0.094(3) Uani 0.70 1 d P . .
C119 C 1.0029(11) 0.6559(5) 0.8885(7) 0.094(3) Uani 0.50 1 d PDU . .
C120 C 0.9758(5) 0.6480(3) 0.9631(3) 0.101(4) Uani 1 1 d . . .
H12A H 1.0189 0.6426 0.9871 0.151 Uiso 1 1 calc R . .
H12B H 0.9326 0.6432 0.9779 0.151 Uiso 1 1 calc R . .
H12C H 0.9763 0.6723 0.9540 0.151 Uiso 1 1 calc R . .
C121 C 0.3299(3) 0.59500(12) 0.51393(17) 0.0212(11) Uani 1 1 d . . .
C122 C 0.2852(3) 0.56325(12) 0.49542(18) 0.0237(11) Uani 1 1 d . . .
H12D H 0.2419 0.5623 0.5112 0.036 Uiso 1 1 calc R . .
H12E H 0.3141 0.5425 0.5038 0.036 Uiso 1 1 calc R . .
H12F H 0.2710 0.5646 0.4594 0.036 Uiso 1 1 calc R . .
C123 C 0.3979(3) 0.59590(15) 0.48921(19) 0.0344(14) Uani 1 1 d . . .
H12G H 0.3838 0.5975 0.4532 0.052 Uiso 1 1 calc R . .
H12H H 0.4259 0.5749 0.4974 0.052 Uiso 1 1 calc R . .
H12I H 0.4273 0.6158 0.5013 0.052 Uiso 1 1 calc R . .
C124 C 0.2849(4) 0.62760(14) 0.5007(2) 0.0381(15) Uani 1 1 d . . .
H12J H 0.2672 0.6280 0.4650 0.057 Uiso 1 1 calc R . .
H12K H 0.3150 0.6478 0.5099 0.057 Uiso 1 1 calc R . .
H12L H 0.2439 0.6277 0.5187 0.057 Uiso 1 1 calc R . .
C125 C 0.6361(3) 0.49382(12) 0.65597(18) 0.0172(10) Uani 1 1 d . . .
C126 C 0.6034(3) 0.47753(14) 0.6069(2) 0.0304(13) Uani 1 1 d . . .
H12M H 0.5882 0.4956 0.5825 0.046 Uiso 1 1 calc R . .
H12N H 0.5615 0.4637 0.6116 0.046 Uiso 1 1 calc R . .
H12O H 0.6394 0.4629 0.5950 0.046 Uiso 1 1 calc R . .
C127 C 0.6529(3) 0.46631(13) 0.6958(2) 0.0302(13) Uani 1 1 d . . .
H12P H 0.6886 0.4503 0.6865 0.045 Uiso 1 1 calc R . .
H12Q H 0.6086 0.4538 0.6991 0.045 Uiso 1 1 calc R . .
H12R H 0.6721 0.4771 0.7275 0.045 Uiso 1 1 calc R . .
C128 C 0.7048(3) 0.51307(14) 0.6488(2) 0.0322(13) Uani 1 1 d . . .
H12S H 0.7394 0.4969 0.6384 0.048 Uiso 1 1 calc R . .
H12T H 0.7261 0.5238 0.6801 0.048 Uiso 1 1 calc R . .
H12U H 0.6928 0.5308 0.6234 0.048 Uiso 1 1 calc R . .
C129 C 0.6527(3) 0.68477(12) 0.67455(17) 0.0183(10) Uani 1 1 d . . .
C130 C 0.6825(3) 0.67026(15) 0.6298(2) 0.0312(13) Uani 1 1 d . . .
H13A H 0.7205 0.6854 0.6216 0.047 Uiso 1 1 calc R . .
H13B H 0.6435 0.6688 0.6014 0.047 Uiso 1 1 calc R . .
H13C H 0.7024 0.6474 0.6378 0.047 Uiso 1 1 calc R . .
C131 C 0.7138(3) 0.68824(14) 0.71806(19) 0.0287(13) Uani 1 1 d . . .
H13D H 0.7387 0.6662 0.7241 0.043 Uiso 1 1 calc R . .
H13E H 0.6941 0.6951 0.7476 0.043 Uiso 1 1 calc R . .
H13F H 0.7481 0.7056 0.7104 0.043 Uiso 1 1 calc R . .
C132 C 0.6188(3) 0.71987(13) 0.6611(2) 0.0308(13) Uani 1 1 d . . .
H13G H 0.6007 0.7295 0.6899 0.046 Uiso 1 1 calc R . .
H13H H 0.5787 0.7173 0.6336 0.046 Uiso 1 1 calc R . .
H13I H 0.6551 0.7353 0.6512 0.046 Uiso 1 1 calc R . .
C133 C 0.1212(3) 0.59349(12) 0.73081(18) 0.0181(10) Uani 1 1 d . . .
C134 C 0.0960(3) 0.56183(14) 0.7563(2) 0.0326(13) Uani 1 1 d . . .
H13J H 0.0438 0.5631 0.7556 0.049 Uiso 1 1 calc R . .
H13K H 0.1204 0.5610 0.7908 0.049 Uiso 1 1 calc R . .
H13L H 0.1078 0.5411 0.7389 0.049 Uiso 1 1 calc R . .
C135 C 0.0834(3) 0.59488(14) 0.6772(2) 0.0298(13) Uani 1 1 d . . .
H13M H 0.0917 0.5733 0.6605 0.045 Uiso 1 1 calc R . .
H13N H 0.1028 0.6140 0.6601 0.045 Uiso 1 1 calc R . .
H13O H 0.0316 0.5982 0.6764 0.045 Uiso 1 1 calc R . .
C136 C 0.1019(3) 0.62598(13) 0.7582(2) 0.0291(12) Uani 1 1 d . . .
H13P H 0.1167 0.6464 0.7414 0.044 Uiso 1 1 calc R . .
H13Q H 0.1271 0.6255 0.7924 0.044 Uiso 1 1 calc R . .
H13R H 0.0498 0.6267 0.7580 0.044 Uiso 1 1 calc R . .
C137 C 0.4240(3) 0.68665(11) 0.89321(17) 0.0181(10) Uani 1 1 d . . .
C138 C 0.4991(3) 0.68922(14) 0.9247(2) 0.0279(12) Uani 1 1 d . . .
H13S H 0.5334 0.6980 0.9044 0.042 Uiso 1 1 calc R . .
H13T H 0.5145 0.6665 0.9374 0.042 Uiso 1 1 calc R . .
H13U H 0.4972 0.7048 0.9526 0.042 Uiso 1 1 calc R . .
C139 C 0.3695(3) 0.67385(13) 0.92596(18) 0.0270(12) Uani 1 1 d . . .
H13V H 0.3850 0.6515 0.9401 0.041 Uiso 1 1 calc R . .
H13W H 0.3216 0.6717 0.9058 0.041 Uiso 1 1 calc R . .
H13' H 0.3673 0.6903 0.9528 0.041 Uiso 1 1 calc R . .
C140 C 0.4008(3) 0.72214(12) 0.87269(18) 0.0250(12) Uani 1 1 d . . .
H14A H 0.3991 0.7381 0.9002 0.037 Uiso 1 1 calc R . .
H14B H 0.3529 0.7206 0.8525 0.037 Uiso 1 1 calc R . .
H14C H 0.4355 0.7305 0.8523 0.037 Uiso 1 1 calc R . .
C141 C 0.4133(2) 0.49022(11) 0.87125(16) 0.0145(10) Uani 1 1 d . . .
C142 C 0.3849(3) 0.45603(12) 0.84936(19) 0.0276(13) Uani 1 1 d . . .
H14D H 0.4189 0.4465 0.8294 0.041 Uiso 1 1 calc R . .
H14E H 0.3380 0.4595 0.8285 0.041 Uiso 1 1 calc R . .
H14F H 0.3794 0.4401 0.8762 0.041 Uiso 1 1 calc R . .
C143 C 0.3604(3) 0.50500(14) 0.90333(19) 0.0289(13) Uani 1 1 d . . .
H14G H 0.3130 0.5082 0.8829 0.043 Uiso 1 1 calc R . .
H14H H 0.3784 0.5271 0.9170 0.043 Uiso 1 1 calc R . .
H14I H 0.3561 0.4891 0.9304 0.043 Uiso 1 1 calc R . .
C144 C 0.4871(3) 0.48496(14) 0.90331(19) 0.0273(12) Uani 1 1 d . . .
H14J H 0.4829 0.4680 0.9291 0.041 Uiso 1 1 calc R . .
H14K H 0.5041 0.5068 0.9188 0.041 Uiso 1 1 calc R . .
H14L H 0.5215 0.4768 0.8826 0.041 Uiso 1 1 calc R . .
C145 C 0.2294(3) 0.60619(18) 0.8941(2) 0.0437(16) Uani 1 1 d . . .
H14M H 0.2269 0.6285 0.8775 0.066 Uiso 1 1 calc R . .
H14N H 0.2203 0.6091 0.9282 0.066 Uiso 1 1 calc R . .
H14O H 0.1930 0.5908 0.8762 0.066 Uiso 1 1 calc R . .
C117 C 0.9749(8) 0.6264(4) 0.9179(5) 0.133(5) Uani 1 1 d DU . .
C3B C 0.2782(9) 0.7703(4) 0.5571(7) 0.0520(10) Uani 0.40 1 d P . .
C7B C 0.1763(9) 0.8137(4) 0.5555(7) 0.0520(10) Uani 0.40 1 d P . .
C5B C 0.1631(9) 0.7469(4) 0.5691(7) 0.0520(10) Uani 0.40 1 d P . .
C4B C 0.2043(9) 0.7750(4) 0.5531(7) 0.0520(10) Uani 0.40 1 d P . .
C146 C 1.0350(7) 0.6237(4) 0.8953(5) 0.094(3) Uani 0.80 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O51 2.087(3) . ?
Mn1 O11 2.121(4) . ?
Mn1 O1 2.140(3) . ?
Mn1 O40 2.188(3) . ?
Mn1 O13 2.343(3) . ?
Mn1 O4 2.436(4) . ?
Mn1 Mn4 3.0163(10) . ?
Mn1 Mn2 3.1031(10) . ?
Cl1 Mn13 2.6108(14) . ?
S1 O12 1.434(5) . ?
S1 O11 1.449(4) . ?
S1 C6 1.757(7) . ?
S1 C32 1.758(8) . ?
P1 O41 1.522(3) . ?
P1 O42 1.527(3) . ?
P1 O40 1.544(4) . ?
P1 C121 1.821(5) . ?
P1 Mn13 2.9516(14) . ?
O1 C1 1.290(6) . ?
O1 Mn2 2.129(3) . ?
C1 C6 1.405(8) . ?
C1 C2 1.441(8) . ?
Mn2 O48 2.065(3) . ?
Mn2 O42 2.109(3) . ?
Mn2 O5 2.132(3) . ?
Mn2 O2 2.155(3) . ?
Mn2 O13 2.243(3) . ?
Mn2 Mn3 3.1554(10) . ?
S2 O6 1.425(4) . ?
S2 O5 1.453(3) . ?
S2 C2 1.754(7) . ?
S2 C16 1.762(5) . ?
P2 O44 1.509(3) . ?
P2 O43 1.536(3) . ?
P2 O45 1.543(3) . ?
P2 C125 1.825(5) . ?
O2 C11 1.311(5) . ?
O2 Mn3 2.257(3) . ?
C2 C3A 1.456(11) . ?
C2 C3B 1.574(19) . ?
Mn3 O7 2.116(3) . ?
Mn3 O47 2.167(3) . ?
Mn3 O3 2.181(3) . ?
Mn3 O53 2.202(3) . ?
Mn3 O13 2.217(3) . ?
Mn3 Mn4 3.1690(10) . ?
S3 O8 1.436(3) . ?
S3 O7 1.455(3) . ?
S3 C12 1.756(5) . ?
S3 C26 1.769(5) . ?
P3 O48 1.527(3) . ?
P3 O46 1.532(3) . ?
P3 O47 1.539(3) . ?
P3 C129 1.814(5) . ?
P3 Mn13 2.9446(13) . ?
O3 C21 1.312(5) . ?
O3 Mn4 2.161(3) . ?
C3A C3B 1.37(2) . ?
C3A C4A 1.411(15) . ?
C3A C4B 2.02(2) . ?
Mn4 O52 2.103(3) . ?
Mn4 O9 2.158(4) . ?
Mn4 O51 2.176(3) . ?
Mn4 O4 2.206(3) . ?
Mn4 O13 2.226(3) . ?
S4 O10 1.436(4) . ?
S4 O9 1.466(4) . ?
S4 C36 1.756(7) . ?
S4 C22 1.768(5) . ?
P4 O50 1.512(3) . ?
P4 O49 1.529(3) . ?
P4 O51 1.547(3) . ?
P4 C133 1.821(5) . ?
O4 C31 1.291(6) . ?
C4A C5A 1.387(14) . ?
C4A C7A 1.555(13) . ?
C4A C4B 1.66(2) . ?
Mn5 O18 2.112(3) . ?
Mn5 O49 2.141(3) . ?
Mn5 O14 2.181(3) . ?
Mn5 O40 2.182(3) . ?
Mn5 O26 2.221(3) . ?
Mn5 O15 2.275(3) . ?
Mn5 Mn8 2.9740(9) . ?
Mn5 Mn6 3.1812(10) . ?
S5 O19 1.436(3) . ?
S5 O18 1.461(3) . ?
S5 C46 1.771(5) . ?
S5 C72 1.771(5) . ?
P5 O54 1.532(3) . ?
P5 O53 1.536(3) . ?
P5 O52 1.538(3) . ?
P5 C137 1.812(5) . ?
P5 Mn14 2.8949(14) . ?
C5A C5B 1.44(2) . ?
C5A C6 1.466(12) . ?
Mn6 O41 2.063(3) . ?
Mn6 O24 2.126(3) . ?
Mn6 O17 2.186(3) . ?
Mn6 O43 2.187(3) . ?
Mn6 O14 2.207(3) . ?
Mn6 O26 2.233(3) . ?
Mn6 Mn7 2.9696(9) . ?
S6 O25 1.437(3) . ?
S6 O24 1.462(3) . ?
S6 C62 1.766(5) . ?
S6 C76 1.768(5) . ?
P6 O57 1.511(3) . ?
P6 O55 1.542(3) . ?
P6 O56 1.550(3) . ?
P6 C141 1.817(4) . ?
C6 C5B 1.629(19) . ?
Mn7 O43 2.104(3) . ?
Mn7 O22 2.109(3) . ?
Mn7 O16 2.147(3) . ?
Mn7 O56 2.195(3) . ?
Mn7 O26 2.208(3) . ?
Mn7 O17 2.323(3) . ?
Mn7 Mn8 3.1670(10) . ?
S7 O23 1.438(3) . ?
S7 O22 1.454(3) . ?
S7 C66 1.767(5) . ?
S7 C52 1.768(5) . ?
C7A C10 1.521(9) . ?
C7A C8 1.524(9) . ?
C7A C9 1.550(8) . ?
Mn8 O57 2.034(3) . ?
Mn8 O15 2.142(3) . ?
Mn8 O20 2.160(3) . ?
Mn8 O49 2.211(3) . ?
Mn8 O16 2.217(3) . ?
Mn8 O26 2.259(3) . ?
S8 O21 1.433(3) . ?
S8 O20 1.461(3) . ?
S8 C42 1.775(5) . ?
S8 C56 1.778(5) . ?
Mn9 O45 2.097(3) . ?
Mn9 O31 2.130(3) . ?
Mn9 O28 2.165(3) . ?
Mn9 O56 2.167(3) . ?
Mn9 O39 2.334(3) . ?
Mn9 O27 2.348(3) . ?
Mn9 Mn10 2.9669(10) . ?
Mn9 Mn12 3.1439(10) . ?
S9 O32 1.434(3) . ?
S9 O31 1.458(3) . ?
S9 C82 1.754(5) . ?
S9 C96 1.769(5) . ?
C9 C7B 1.86(2) . ?
Mn10 O46 2.053(3) . ?
Mn10 O37 2.152(3) . ?
Mn10 O45 2.158(3) . ?
Mn10 O30 2.171(3) . ?
Mn10 O27 2.213(3) . ?
Mn10 O39 2.279(3) . ?
Mn10 Mn11 3.2070(10) . ?
S10 O38 1.434(4) . ?
S10 O37 1.453(3) . ?
S10 C112 1.755(5) . ?
S10 C86 1.756(5) . ?
Mn11 O35 2.138(3) . ?
Mn11 O47 2.169(3) . ?
Mn11 O53 2.182(3) . ?
Mn11 O30 2.187(3) . ?
Mn11 O39 2.241(3) . ?
Mn11 O29 2.273(3) . ?
Mn11 Mn12 3.1533(10) . ?
S11 O36 1.429(4) . ?
S11 O35 1.459(4) . ?
S11 C102 1.756(5) . ?
S11 C116 1.771(6) . ?
C11 C16 1.411(7) . ?
C11 C12 1.425(7) . ?
Mn12 O54 2.070(3) . ?
Mn12 O55 2.140(3) . ?
Mn12 O28 2.143(3) . ?
Mn12 O33 2.152(3) . ?
Mn12 O29 2.184(3) . ?
Mn12 O39 2.201(3) . ?
S12 O34 1.434(3) . ?
S12 O33 1.457(3) . ?
S12 C106 1.755(5) . ?
S12 C92 1.769(5) . ?
C12 C13 1.392(6) . ?
Mn13 O44 2.043(3) . ?
Mn13 O58 2.192(4) . ?
Mn13 O42 2.247(3) . ?
Mn13 O48 2.287(3) . ?
Mn13 O46 2.445(3) . ?
Mn13 O41 2.517(3) . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
Mn14 O50 2.016(3) . ?
Mn14 O59 2.122(4) . ?
Mn14 O55 2.146(3) . ?
Mn14 O52 2.290(3) . ?
Mn14 O54 2.312(3) . ?
O14 C71 1.308(5) . ?
C14 C15 1.385(7) . ?
C14 C17 1.533(7) . ?
O15 C41 1.290(5) . ?
C15 C16 1.398(7) . ?
C15 H15 0.9500 . ?
O16 C51 1.305(5) . ?
O17 C61 1.300(5) . ?
C17 C18 1.518(9) . ?
C17 C20 1.531(8) . ?
C17 C19 1.543(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.422(7) . ?
C21 C26 1.424(7) . ?
C22 C23 1.402(7) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(8) . ?
C24 C27 1.540(7) . ?
C25 C26 1.396(6) . ?
C25 H25 0.9500 . ?
O27 C81 1.300(6) . ?
C27 C28 1.522(10) . ?
C27 C30 1.538(9) . ?
C27 C29 1.539(10) . ?
O28 C91 1.299(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O29 C101 1.309(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C111 1.291(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.414(9) . ?
C31 C32 1.426(9) . ?
C32 C33 1.380(9) . ?
C33 C34 1.353(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(12) . ?
C34 C37 1.563(14) . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C37 C39 1.495(9) . ?
C37 C38 1.583(15) . ?
C37 C40 1.593(17) . ?
C41 C46 1.422(6) . ?
C41 C42 1.424(6) . ?
C42 C43 1.374(7) . ?
C43 C44 1.392(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(7) . ?
C44 C47 1.538(8) . ?
C45 C46 1.379(7) . ?
C45 H45 0.9500 . ?
C47 C49 1.506(12) . ?
C47 C50 1.534(11) . ?
C47 C48 1.539(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.412(7) . ?
C51 C52 1.438(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.376(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 C57 1.539(7) . ?
C55 C56 1.405(6) . ?
C55 H55 0.9500 . ?
C57 C59 1.501(8) . ?
C57 C60 1.522(9) . ?
C57 C58 1.556(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O59 C145 1.444(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.420(7) . ?
C61 C66 1.422(6) . ?
C62 C63 1.406(6) . ?
C63 C64 1.393(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(7) . ?
C64 C67 1.540(6) . ?
C65 C66 1.377(6) . ?
C65 H65 0.9500 . ?
C67 C68 1.537(9) . ?
C67 C70 1.541(7) . ?
C67 C69 1.543(8) . ?
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 . ?
C71 C76 1.427(7) . ?
C71 C72 1.430(7) . ?
C72 C73 1.394(7) . ?
C73 C74 1.380(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(7) . ?
C74 C77 1.543(7) . ?
C75 C76 1.392(7) . ?
C75 H75 0.9500 . ?
C77 C78 1.532(8) . ?
C77 C80 1.533(8) . ?
C77 C79 1.536(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.417(7) . ?
C81 C86 1.425(7) . ?
C82 C83 1.386(7) . ?
C83 C84 1.389(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.399(8) . ?
C84 C87 1.546(8) . ?
C85 C86 1.387(7) . ?
C85 H85 0.9500 . ?
C87 C89 1.485(12) . ?
C87 C90 1.500(9) . ?
C87 C88 1.536(11) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.424(7) . ?
C91 C92 1.428(7) . ?
C92 C93 1.395(7) . ?
C93 C94 1.383(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(8) . ?
C94 C97 1.563(7) . ?
C95 C96 1.394(7) . ?
C95 H95 0.9500 . ?
C97 C100 1.457(11) . ?
C97 C98 1.510(11) . ?
C97 C99 1.540(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 C106 1.422(7) . ?
C101 C102 1.433(7) . ?
C102 C103 1.380(7) . ?
C103 C104 1.391(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(8) . ?
C104 C107 1.543(7) . ?
C105 C106 1.398(7) . ?
C105 H105 0.9500 . ?
C107 C109 1.510(10) . ?
C107 C110 1.520(10) . ?
C107 C108 1.544(11) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.416(7) . ?
C111 C112 1.441(7) . ?
C112 C113 1.381(8) . ?
C113 C114 1.380(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(11) . ?
C114 C117 1.594(15) . ?
C115 C116 1.399(9) . ?
C115 H115 0.9500 . ?
C118 C117 1.77(2) . ?
C119 C146 1.39(2) . ?
C119 C117 1.544(10) . ?
C120 C117 1.493(15) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.536(7) . ?
C121 C124 1.538(7) . ?
C121 C123 1.539(8) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.523(7) . ?
C125 C127 1.527(7) . ?
C125 C128 1.532(7) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C129 C131 1.522(7) . ?
C129 C132 1.530(7) . ?
C129 C130 1.533(7) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.526(7) . ?
C133 C134 1.530(7) . ?
C133 C136 1.544(7) . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 C140 1.531(6) . ?
C137 C138 1.534(7) . ?
C137 C139 1.548(7) . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13' 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.523(6) . ?
C141 C144 1.531(7) . ?
C141 C143 1.540(7) . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C117 C146 1.376(18) . ?
C3B C4B 1.39(2) . ?
C7B C4B 1.60(2) . ?
C5B C4B 1.45(2) . ?

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
O51 Mn1 O11 105.83(14) . . ?
O51 Mn1 O1 151.24(12) . . ?
O11 Mn1 O1 82.37(13) . . ?
O51 Mn1 O40 100.94(12) . . ?
O11 Mn1 O40 91.19(15) . . ?
O1 Mn1 O40 106.48(12) . . ?
O51 Mn1 O13 81.07(12) . . ?
O11 Mn1 O13 156.90(13) . . ?
O1 Mn1 O13 81.81(11) . . ?
O40 Mn1 O13 109.41(12) . . ?
O51 Mn1 O4 74.75(12) . . ?
O11 Mn1 O4 83.13(15) . . ?
O1 Mn1 O4 79.08(12) . . ?
O40 Mn1 O4 171.52(13) . . ?
O13 Mn1 O4 77.43(11) . . ?
O51 Mn1 Mn4 46.18(9) . . ?
O11 Mn1 Mn4 123.16(13) . . ?
O1 Mn1 Mn4 106.05(9) . . ?
O40 Mn1 Mn4 135.11(9) . . ?
O13 Mn1 Mn4 47.03(8) . . ?
O4 Mn1 Mn4 46.24(8) . . ?
O51 Mn1 Mn2 126.97(9) . . ?
O11 Mn1 Mn2 124.46(11) . . ?
O1 Mn1 Mn2 43.25(9) . . ?
O40 Mn1 Mn2 94.25(9) . . ?
O13 Mn1 Mn2 46.07(8) . . ?
O4 Mn1 Mn2 94.16(9) . . ?
Mn4 Mn1 Mn2 88.80(3) . . ?
O12 S1 O11 115.3(3) . . ?
O12 S1 C6 108.4(3) . . ?
O11 S1 C6 108.9(3) . . ?
O12 S1 C32 108.0(3) . . ?
O11 S1 C32 109.4(3) . . ?
C6 S1 C32 106.4(3) . . ?
O41 P1 O42 106.51(19) . . ?
O41 P1 O40 112.26(18) . . ?
O42 P1 O40 109.08(18) . . ?
O41 P1 C121 109.7(2) . . ?
O42 P1 C121 108.3(2) . . ?
O40 P1 C121 110.8(2) . . ?
O41 P1 Mn13 58.50(13) . . ?
O42 P1 Mn13 48.33(12) . . ?
O40 P1 Mn13 120.88(13) . . ?
C121 P1 Mn13 127.65(18) . . ?
C1 O1 Mn2 130.1(3) . . ?
C1 O1 Mn1 133.1(3) . . ?
Mn2 O1 Mn1 93.24(12) . . ?
O1 C1 C6 122.6(5) . . ?
O1 C1 C2 122.9(5) . . ?
C6 C1 C2 114.4(5) . . ?
O48 Mn2 O42 80.40(12) . . ?
O48 Mn2 O1 166.75(12) . . ?
O42 Mn2 O1 86.38(12) . . ?
O48 Mn2 O5 97.24(13) . . ?
O42 Mn2 O5 100.05(12) . . ?
O1 Mn2 O5 84.18(13) . . ?
O48 Mn2 O2 95.01(12) . . ?
O42 Mn2 O2 171.09(12) . . ?
O1 Mn2 O2 98.21(12) . . ?
O5 Mn2 O2 88.05(12) . . ?
O48 Mn2 O13 96.92(12) . . ?
O42 Mn2 O13 92.61(12) . . ?
O1 Mn2 O13 84.44(12) . . ?
O5 Mn2 O13 162.38(12) . . ?
O2 Mn2 O13 80.30(12) . . ?
O48 Mn2 Mn1 129.88(9) . . ?
O42 Mn2 Mn1 68.49(9) . . ?
O1 Mn2 Mn1 43.52(9) . . ?
O5 Mn2 Mn1 125.48(9) . . ?
O2 Mn2 Mn1 109.77(9) . . ?
O13 Mn2 Mn1 48.79(8) . . ?
O48 Mn2 Mn3 75.20(9) . . ?
O42 Mn2 Mn3 125.48(9) . . ?
O1 Mn2 Mn3 113.82(9) . . ?
O5 Mn2 Mn3 130.60(9) . . ?
O2 Mn2 Mn3 45.64(8) . . ?
O13 Mn2 Mn3 44.63(8) . . ?
Mn1 Mn2 Mn3 91.68(3) . . ?
O6 S2 O5 116.8(2) . . ?
O6 S2 C2 106.8(3) . . ?
O5 S2 C2 109.4(3) . . ?
O6 S2 C16 107.5(2) . . ?
O5 S2 C16 109.3(2) . . ?
C2 S2 C16 106.6(3) . . ?
O44 P2 O43 111.30(18) . . ?
O44 P2 O45 110.96(18) . . ?
O43 P2 O45 109.66(18) . . ?
O44 P2 C125 108.5(2) . . ?
O43 P2 C125 107.7(2) . . ?
O45 P2 C125 108.5(2) . . ?
C11 O2 Mn2 131.2(3) . . ?
C11 O2 Mn3 134.5(3) . . ?
Mn2 O2 Mn3 91.31(11) . . ?
C1 C2 C3A 121.0(6) . . ?
C1 C2 C3B 116.2(8) . . ?
C3A C2 C3B 53.7(8) . . ?
C1 C2 S2 125.5(4) . . ?
C3A C2 S2 109.0(6) . . ?
C3B C2 S2 110.1(7) . . ?
O7 Mn3 O47 92.91(12) . . ?
O7 Mn3 O3 83.69(12) . . ?
O47 Mn3 O3 170.16(12) . . ?
O7 Mn3 O53 92.66(12) . . ?
O47 Mn3 O53 75.12(12) . . ?
O3 Mn3 O53 95.77(12) . . ?
O7 Mn3 O13 156.79(12) . . ?
O47 Mn3 O13 105.56(12) . . ?
O3 Mn3 O13 80.18(12) . . ?
O53 Mn3 O13 105.43(11) . . ?
O7 Mn3 O2 83.46(11) . . ?
O47 Mn3 O2 103.54(12) . . ?
O3 Mn3 O2 85.29(12) . . ?
O53 Mn3 O2 175.84(12) . . ?
O13 Mn3 O2 78.70(11) . . ?
O7 Mn3 Mn2 124.11(9) . . ?
O47 Mn3 Mn2 86.98(8) . . ?
O3 Mn3 Mn2 102.59(9) . . ?
O53 Mn3 Mn2 140.11(8) . . ?
O13 Mn3 Mn2 45.30(8) . . ?
O2 Mn3 Mn2 43.05(8) . . ?
O7 Mn3 Mn4 125.50(9) . . ?
O47 Mn3 Mn4 137.52(8) . . ?
O3 Mn3 Mn4 42.88(8) . . ?
O53 Mn3 Mn4 84.70(9) . . ?
O13 Mn3 Mn4 44.61(8) . . ?
O2 Mn3 Mn4 98.74(9) . . ?
Mn2 Mn3 Mn4 85.23(2) . . ?
O8 S3 O7 115.41(19) . . ?
O8 S3 C12 107.9(2) . . ?
O7 S3 C12 110.1(2) . . ?
O8 S3 C26 108.3(2) . . ?
O7 S3 C26 111.0(2) . . ?
C12 S3 C26 103.3(2) . . ?
O48 P3 O46 105.33(18) . . ?
O48 P3 O47 110.51(18) . . ?
O46 P3 O47 111.84(18) . . ?
O48 P3 C129 108.4(2) . . ?
O46 P3 C129 111.8(2) . . ?
O47 P3 C129 108.8(2) . . ?
O48 P3 Mn13 50.09(12) . . ?
O46 P3 Mn13 56.06(12) . . ?
O47 P3 Mn13 118.62(13) . . ?
C129 P3 Mn13 132.18(16) . . ?
C21 O3 Mn4 130.9(3) . . ?
C21 O3 Mn3 134.1(3) . . ?
Mn4 O3 Mn3 93.74(12) . . ?
C3B C3A C4A 97.8(12) . . ?
C3B C3A C2 67.5(9) . . ?
C4A C3A C2 120.6(9) . . ?
C3B C3A C4B 43.3(9) . . ?
C4A C3A C4B 54.6(9) . . ?
C2 C3A C4B 93.7(9) . . ?
O52 Mn4 O9 87.22(14) . . ?
O52 Mn4 O3 91.62(12) . . ?
O9 Mn4 O3 82.33(13) . . ?
O52 Mn4 O51 104.25(12) . . ?
O9 Mn4 O51 113.20(13) . . ?
O3 Mn4 O51 157.94(13) . . ?
O52 Mn4 O4 175.36(14) . . ?
O9 Mn4 O4 88.16(14) . . ?
O3 Mn4 O4 87.31(12) . . ?
O51 Mn4 O4 78.03(12) . . ?
O52 Mn4 O13 99.45(12) . . ?
O9 Mn4 O13 161.64(12) . . ?
O3 Mn4 O13 80.42(12) . . ?
O51 Mn4 O13 81.90(12) . . ?
O4 Mn4 O13 84.83(13) . . ?
O52 Mn4 Mn1 131.47(9) . . ?
O9 Mn4 Mn1 134.30(11) . . ?
O3 Mn4 Mn1 114.17(9) . . ?
O51 Mn4 Mn1 43.78(9) . . ?
O4 Mn4 Mn1 52.87(10) . . ?
O13 Mn4 Mn1 50.38(8) . . ?
O52 Mn4 Mn3 78.00(9) . . ?
O9 Mn4 Mn3 122.14(10) . . ?
O3 Mn4 Mn3 43.38(9) . . ?
O51 Mn4 Mn3 124.63(9) . . ?
O4 Mn4 Mn3 104.15(10) . . ?
O13 Mn4 Mn3 44.37(8) . . ?
Mn1 Mn4 Mn3 93.06(3) . . ?
O10 S4 O9 114.9(3) . . ?
O10 S4 C36 107.3(3) . . ?
O9 S4 C36 107.3(3) . . ?
O10 S4 C22 107.4(3) . . ?
O9 S4 C22 108.7(2) . . ?
C36 S4 C22 111.3(3) . . ?
O50 P4 O49 112.56(18) . . ?
O50 P4 O51 110.09(18) . . ?
O49 P4 O51 109.93(18) . . ?
O50 P4 C133 108.7(2) . . ?
O49 P4 C133 107.3(2) . . ?
O51 P4 C133 108.1(2) . . ?
C31 O4 Mn4 124.3(4) . . ?
C31 O4 Mn1 126.1(3) . . ?
Mn4 O4 Mn1 80.88(10) . . ?
C5A C4A C3A 117.1(9) . . ?
C5A C4A C7A 124.0(9) . . ?
C3A C4A C7A 118.8(9) . . ?
C5A C4A C4B 86.2(11) . . ?
C3A C4A C4B 81.6(10) . . ?
C7A C4A C4B 98.4(9) . . ?
O18 Mn5 O49 106.81(13) . . ?
O18 Mn5 O14 84.98(12) . . ?
O49 Mn5 O14 154.58(12) . . ?
O18 Mn5 O40 94.36(12) . . ?
O49 Mn5 O40 98.72(12) . . ?
O14 Mn5 O40 102.81(12) . . ?
O18 Mn5 O26 159.32(12) . . ?
O49 Mn5 O26 80.64(12) . . ?
O14 Mn5 O26 81.27(11) . . ?
O40 Mn5 O26 103.68(12) . . ?
O18 Mn5 O15 82.09(12) . . ?
O49 Mn5 O15 76.67(12) . . ?
O14 Mn5 O15 82.97(12) . . ?
O40 Mn5 O15 172.99(13) . . ?
O26 Mn5 O15 80.97(11) . . ?
O18 Mn5 Mn8 122.27(9) . . ?
O49 Mn5 Mn8 47.90(8) . . ?
O14 Mn5 Mn8 106.72(8) . . ?
O40 Mn5 Mn8 134.10(9) . . ?
O26 Mn5 Mn8 48.96(8) . . ?
O15 Mn5 Mn8 45.80(8) . . ?
O18 Mn5 Mn6 127.59(9) . . ?
O49 Mn5 Mn6 124.48(9) . . ?
O14 Mn5 Mn6 43.87(8) . . ?
O40 Mn5 Mn6 88.38(9) . . ?
O26 Mn5 Mn6 44.57(8) . . ?
O15 Mn5 Mn6 98.59(9) . . ?
Mn8 Mn5 Mn6 89.26(3) . . ?
O19 S5 O18 114.67(19) . . ?
O19 S5 C46 108.1(2) . . ?
O18 S5 C46 110.8(2) . . ?
O19 S5 C72 108.6(2) . . ?
O18 S5 C72 110.9(2) . . ?
C46 S5 C72 103.1(2) . . ?
O54 P5 O53 111.26(18) . . ?
O54 P5 O52 104.38(18) . . ?
O53 P5 O52 110.93(18) . . ?
O54 P5 C137 107.2(2) . . ?
O53 P5 C137 109.9(2) . . ?
O52 P5 C137 113.1(2) . . ?
O54 P5 Mn14 52.64(12) . . ?
O53 P5 Mn14 123.47(13) . . ?
O52 P5 Mn14 51.83(12) . . ?
C137 P5 Mn14 126.59(17) . . ?
S2 O5 Mn2 119.1(2) . . ?
C4A C5A C5B 96.2(11) . . ?
C4A C5A C6 121.6(9) . . ?
C5B C5A C6 68.1(9) . . ?
O41 Mn6 O24 97.96(12) . . ?
O41 Mn6 O17 176.06(13) . . ?
O24 Mn6 O17 85.39(12) . . ?
O41 Mn6 O43 103.93(12) . . ?
O24 Mn6 O43 112.11(13) . . ?
O17 Mn6 O43 76.55(12) . . ?
O41 Mn6 O14 90.16(12) . . ?
O24 Mn6 O14 83.37(12) . . ?
O17 Mn6 O14 88.17(12) . . ?
O43 Mn6 O14 156.84(12) . . ?
O41 Mn6 O26 93.69(12) . . ?
O24 Mn6 O26 160.05(12) . . ?
O17 Mn6 O26 82.52(11) . . ?
O43 Mn6 O26 80.39(12) . . ?
O14 Mn6 O26 80.44(12) . . ?
O41 Mn6 Mn7 126.86(9) . . ?
O24 Mn6 Mn7 131.00(9) . . ?
O17 Mn6 Mn7 50.84(8) . . ?
O43 Mn6 Mn7 45.07(8) . . ?
O14 Mn6 Mn7 111.80(9) . . ?
O26 Mn6 Mn7 47.68(8) . . ?
O41 Mn6 Mn5 73.61(10) . . ?
O24 Mn6 Mn5 124.62(9) . . ?
O17 Mn6 Mn5 102.79(9) . . ?
O43 Mn6 Mn5 123.14(9) . . ?
O14 Mn6 Mn5 43.22(8) . . ?
O26 Mn6 Mn5 44.28(8) . . ?
Mn7 Mn6 Mn5 90.02(3) . . ?
O25 S6 O24 114.9(2) . . ?
O25 S6 C62 107.3(2) . . ?
O24 S6 C62 108.5(2) . . ?
O25 S6 C76 106.5(2) . . ?
O24 S6 C76 109.1(2) . . ?
C62 S6 C76 110.5(2) . . ?
O57 P6 O55 106.77(17) . . ?
O57 P6 O56 112.32(18) . . ?
O55 P6 O56 109.59(18) . . ?
O57 P6 C141 108.4(2) . . ?
O55 P6 C141 108.50(19) . . ?
O56 P6 C141 111.07(19) . . ?
C1 C6 C5A 120.5(7) . . ?
C1 C6 C5B 116.7(8) . . ?
C5A C6 C5B 55.3(8) . . ?
C1 C6 S1 125.6(4) . . ?
C5A C6 S1 109.8(6) . . ?
C5B C6 S1 107.7(7) . . ?
O43 Mn7 O22 100.84(12) . . ?
O43 Mn7 O16 154.55(12) . . ?
O22 Mn7 O16 86.20(12) . . ?
O43 Mn7 O56 99.96(12) . . ?
O22 Mn7 O56 95.66(11) . . ?
O16 Mn7 O56 103.66(12) . . ?
O43 Mn7 O26 82.81(12) . . ?
O22 Mn7 O26 160.61(12) . . ?
O16 Mn7 O26 82.98(12) . . ?
O56 Mn7 O26 102.50(11) . . ?
O43 Mn7 O17 75.27(12) . . ?
O22 Mn7 O17 82.51(11) . . ?
O16 Mn7 O17 81.55(12) . . ?
O56 Mn7 O17 174.40(12) . . ?
O26 Mn7 O17 80.02(11) . . ?
O43 Mn7 Mn6 47.38(9) . . ?
O22 Mn7 Mn6 121.55(9) . . ?
O16 Mn7 Mn6 108.21(9) . . ?
O56 Mn7 Mn6 131.61(8) . . ?
O26 Mn7 Mn6 48.39(8) . . ?
O17 Mn7 Mn6 46.85(8) . . ?
O43 Mn7 Mn8 128.02(9) . . ?
O22 Mn7 Mn8 129.46(9) . . ?
O16 Mn7 Mn8 44.35(8) . . ?
O56 Mn7 Mn8 88.53(9) . . ?
O26 Mn7 Mn8 45.50(8) . . ?
O17 Mn7 Mn8 96.72(8) . . ?
Mn6 Mn7 Mn8 89.61(3) . . ?
O23 S7 O22 114.79(19) . . ?
O23 S7 C66 107.6(2) . . ?
O22 S7 C66 110.8(2) . . ?
O23 S7 C52 108.9(2) . . ?
O22 S7 C52 111.1(2) . . ?
C66 S7 C52 103.0(2) . . ?
S3 O7 Mn3 124.49(19) . . ?
C10 C7A C8 105.8(9) . . ?
C10 C7A C9 114.3(8) . . ?
C8 C7A C9 117.2(8) . . ?
C10 C7A C4A 107.9(9) . . ?
C8 C7A C4A 100.9(10) . . ?
C9 C7A C4A 109.7(8) . . ?
O57 Mn8 O15 173.36(13) . . ?
O57 Mn8 O20 101.80(12) . . ?
O15 Mn8 O20 84.49(12) . . ?
O57 Mn8 O49 97.03(12) . . ?
O15 Mn8 O49 78.05(12) . . ?
O20 Mn8 O49 117.04(12) . . ?
O57 Mn8 O16 90.78(12) . . ?
O15 Mn8 O16 92.22(12) . . ?
O20 Mn8 O16 81.72(12) . . ?
O49 Mn8 O16 157.37(12) . . ?
O57 Mn8 O26 91.61(12) . . ?
O15 Mn8 O26 83.08(12) . . ?
O20 Mn8 O26 157.63(12) . . ?
O49 Mn8 O26 78.33(11) . . ?
O16 Mn8 O26 80.26(11) . . ?
O57 Mn8 Mn5 123.76(9) . . ?
O15 Mn8 Mn5 49.60(8) . . ?
O20 Mn8 Mn5 130.64(9) . . ?
O49 Mn8 Mn5 45.92(8) . . ?
O16 Mn8 Mn5 112.69(8) . . ?
O26 Mn8 Mn5 47.87(8) . . ?
O57 Mn8 Mn7 73.42(9) . . ?
O15 Mn8 Mn7 105.04(9) . . ?
O20 Mn8 Mn7 122.93(9) . . ?
O49 Mn8 Mn7 120.00(9) . . ?
O16 Mn8 Mn7 42.59(8) . . ?
O26 Mn8 Mn7 44.20(8) . . ?
Mn5 Mn8 Mn7 90.21(3) . . ?
O21 S8 O20 115.8(2) . . ?
O21 S8 C42 107.2(2) . . ?
O20 S8 C42 108.9(2) . . ?
O21 S8 C56 107.1(2) . . ?
O20 S8 C56 109.8(2) . . ?
C42 S8 C56 107.9(2) . . ?
O45 Mn9 O31 105.64(12) . . ?
O45 Mn9 O28 153.65(13) . . ?
O31 Mn9 O28 82.69(12) . . ?
O45 Mn9 O56 101.94(12) . . ?
O31 Mn9 O56 91.94(12) . . ?
O28 Mn9 O56 102.71(12) . . ?
O45 Mn9 O39 84.25(11) . . ?
O31 Mn9 O39 158.47(12) . . ?
O28 Mn9 O39 80.59(11) . . ?
O56 Mn9 O39 104.88(11) . . ?
O45 Mn9 O27 74.69(12) . . ?
O31 Mn9 O27 84.24(12) . . ?
O28 Mn9 O27 81.51(12) . . ?
O56 Mn9 O27 173.94(12) . . ?
O39 Mn9 O27 79.98(11) . . ?
O45 Mn9 Mn10 46.65(8) . . ?
O31 Mn9 Mn10 125.56(10) . . ?
O28 Mn9 Mn10 108.05(9) . . ?
O56 Mn9 Mn10 133.43(8) . . ?
O39 Mn9 Mn10 49.15(8) . . ?
O27 Mn9 Mn10 47.46(8) . . ?
O45 Mn9 Mn12 128.43(9) . . ?
O31 Mn9 Mn12 124.14(9) . . ?
O28 Mn9 Mn12 42.85(8) . . ?
O56 Mn9 Mn12 89.84(8) . . ?
O39 Mn9 Mn12 44.39(8) . . ?
O27 Mn9 Mn12 96.19(8) . . ?
Mn10 Mn9 Mn12 89.66(3) . . ?
O32 S9 O31 115.7(2) . . ?
O32 S9 C82 108.4(2) . . ?
O31 S9 C82 110.0(2) . . ?
O32 S9 C96 108.2(2) . . ?
O31 S9 C96 110.3(2) . . ?
C82 S9 C96 103.5(2) . . ?
S4 O9 Mn4 118.8(2) . . ?
C7A C9 C7B 106.6(8) . . ?
O46 Mn10 O37 89.75(13) . . ?
O46 Mn10 O45 104.29(12) . . ?
O37 Mn10 O45 109.58(13) . . ?
O46 Mn10 O30 91.17(12) . . ?
O37 Mn10 O30 83.28(13) . . ?
O45 Mn10 O30 159.61(12) . . ?
O46 Mn10 O27 177.36(13) . . ?
O37 Mn10 O27 87.62(12) . . ?
O45 Mn10 O27 76.40(12) . . ?
O30 Mn10 O27 88.77(12) . . ?
O46 Mn10 O39 98.49(12) . . ?
O37 Mn10 O39 161.76(12) . . ?
O45 Mn10 O39 84.23(12) . . ?
O30 Mn10 O39 80.33(12) . . ?
O27 Mn10 O39 84.10(12) . . ?
O46 Mn10 Mn9 130.79(10) . . ?
O37 Mn10 Mn9 132.18(9) . . ?
O45 Mn10 Mn9 44.95(8) . . ?
O30 Mn10 Mn9 114.70(9) . . ?
O27 Mn10 Mn9 51.43(9) . . ?
O39 Mn10 Mn9 50.78(8) . . ?
O46 Mn10 Mn11 77.81(9) . . ?
O37 Mn10 Mn11 123.29(9) . . ?
O45 Mn10 Mn11 127.13(9) . . ?
O30 Mn10 Mn11 42.80(9) . . ?
O27 Mn10 Mn11 103.86(9) . . ?
O39 Mn10 Mn11 44.33(8) . . ?
Mn9 Mn10 Mn11 93.29(3) . . ?
O38 S10 O37 116.2(2) . . ?
O38 S10 C112 108.0(2) . . ?
O37 S10 C112 109.8(2) . . ?
O38 S10 C86 108.0(2) . . ?
O37 S10 C86 108.5(2) . . ?
C112 S10 C86 105.9(3) . . ?
O35 Mn11 O47 95.64(12) . . ?
O35 Mn11 O53 98.39(13) . . ?
O47 Mn11 O53 75.49(12) . . ?
O35 Mn11 O30 82.28(13) . . ?
O47 Mn11 O30 95.51(12) . . ?
O53 Mn11 O30 171.01(12) . . ?
O35 Mn11 O39 155.50(12) . . ?
O47 Mn11 O39 103.55(11) . . ?
O53 Mn11 O39 101.04(12) . . ?
O30 Mn11 O39 80.85(12) . . ?
O35 Mn11 O29 83.19(12) . . ?
O47 Mn11 O29 176.58(12) . . ?
O53 Mn11 O29 101.47(12) . . ?
O30 Mn11 O29 87.52(12) . . ?
O39 Mn11 O29 78.45(11) . . ?
O35 Mn11 Mn12 125.07(10) . . ?
O47 Mn11 Mn12 136.28(9) . . ?
O53 Mn11 Mn12 82.71(8) . . ?
O30 Mn11 Mn12 104.32(9) . . ?
O39 Mn11 Mn12 44.26(8) . . ?
O29 Mn11 Mn12 43.82(8) . . ?
O35 Mn11 Mn10 123.94(10) . . ?
O47 Mn11 Mn10 83.80(8) . . ?
O53 Mn11 Mn10 134.51(9) . . ?
O30 Mn11 Mn10 42.43(8) . . ?
O39 Mn11 Mn10 45.27(8) . . ?
O29 Mn11 Mn10 99.52(9) . . ?
Mn12 Mn11 Mn10 85.32(2) . . ?
O36 S11 O35 115.9(2) . . ?
O36 S11 C102 107.8(2) . . ?
O35 S11 C102 110.5(2) . . ?
O36 S11 C116 108.4(3) . . ?
O35 S11 C116 111.0(2) . . ?
C102 S11 C116 102.4(3) . . ?
S1 O11 Mn1 124.1(2) . . ?
O2 C11 C16 123.7(4) . . ?
O2 C11 C12 122.0(4) . . ?
C16 C11 C12 114.3(4) . . ?
O54 Mn12 O55 77.32(12) . . ?
O54 Mn12 O28 166.18(13) . . ?
O55 Mn12 O28 91.51(12) . . ?
O54 Mn12 O33 91.15(12) . . ?
O55 Mn12 O33 101.57(12) . . ?
O28 Mn12 O33 83.05(12) . . ?
O54 Mn12 O29 95.10(12) . . ?
O55 Mn12 O29 168.97(12) . . ?
O28 Mn12 O29 97.04(12) . . ?
O33 Mn12 O29 86.43(12) . . ?
O54 Mn12 O39 104.23(12) . . ?
O55 Mn12 O39 92.75(12) . . ?
O28 Mn12 O39 84.19(12) . . ?
O33 Mn12 O39 161.01(12) . . ?
O29 Mn12 O39 81.24(12) . . ?
O54 Mn12 Mn9 137.04(9) . . ?
O55 Mn12 Mn9 73.29(9) . . ?
O28 Mn12 Mn9 43.40(8) . . ?
O33 Mn12 Mn9 124.80(9) . . ?
O29 Mn12 Mn9 108.48(9) . . ?
O39 Mn12 Mn9 47.88(8) . . ?
O54 Mn12 Mn11 79.91(9) . . ?
O55 Mn12 Mn11 123.71(9) . . ?
O28 Mn12 Mn11 113.41(9) . . ?
O33 Mn12 Mn11 129.74(9) . . ?
O29 Mn12 Mn11 46.12(8) . . ?
O39 Mn12 Mn11 45.29(8) . . ?
Mn9 Mn12 Mn11 91.02(3) . . ?
O34 S12 O33 115.9(2) . . ?
O34 S12 C106 107.2(2) . . ?
O33 S12 C106 110.2(2) . . ?
O34 S12 C92 107.0(2) . . ?
O33 S12 C92 109.7(2) . . ?
C106 S12 C92 106.3(2) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 S3 115.3(4) . . ?
C11 C12 S3 122.0(4) . . ?
O44 Mn13 O58 81.23(14) . . ?
O44 Mn13 O42 142.37(12) . . ?
O58 Mn13 O42 91.66(15) . . ?
O44 Mn13 O48 141.06(13) . . ?
O58 Mn13 O48 82.16(13) . . ?
O42 Mn13 O48 72.89(11) . . ?
O44 Mn13 O46 83.58(12) . . ?
O58 Mn13 O46 90.89(15) . . ?
O42 Mn13 O46 133.71(11) . . ?
O48 Mn13 O46 61.73(11) . . ?
O44 Mn13 O41 83.13(12) . . ?
O58 Mn13 O41 98.97(14) . . ?
O42 Mn13 O41 61.41(11) . . ?
O48 Mn13 O41 134.30(11) . . ?
O46 Mn13 O41 162.02(10) . . ?
O44 Mn13 Cl1 99.79(10) . . ?
O58 Mn13 Cl1 178.01(12) . . ?
O42 Mn13 Cl1 88.55(9) . . ?
O48 Mn13 Cl1 96.01(9) . . ?
O46 Mn13 Cl1 87.53(8) . . ?
O41 Mn13 Cl1 82.87(8) . . ?
O44 Mn13 P3 114.24(10) . . ?
O58 Mn13 P3 89.47(12) . . ?
O42 Mn13 P3 102.51(8) . . ?
O48 Mn13 P3 30.80(8) . . ?
O46 Mn13 P3 31.31(7) . . ?
O41 Mn13 P3 161.80(8) . . ?
Cl1 Mn13 P3 88.55(4) . . ?
O44 Mn13 P1 113.80(10) . . ?
O58 Mn13 P1 98.33(13) . . ?
O42 Mn13 P1 30.51(8) . . ?
O48 Mn13 P1 103.29(9) . . ?
O46 Mn13 P1 161.30(8) . . ?
O41 Mn13 P1 31.05(8) . . ?
Cl1 Mn13 P1 82.85(4) . . ?
P3 Mn13 P1 131.95(4) . . ?
Mn3 O13 Mn4 91.02(11) . . ?
Mn3 O13 Mn2 90.07(11) . . ?
Mn4 O13 Mn2 146.74(15) . . ?
Mn3 O13 Mn1 159.95(15) . . ?
Mn4 O13 Mn1 82.59(11) . . ?
Mn2 O13 Mn1 85.14(10) . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O50 Mn14 O59 89.99(14) . . ?
O50 Mn14 O55 133.50(12) . . ?
O59 Mn14 O55 107.14(13) . . ?
O50 Mn14 O52 88.14(12) . . ?
O59 Mn14 O52 101.78(13) . . ?
O55 Mn14 O52 127.65(12) . . ?
O50 Mn14 O54 151.59(12) . . ?
O59 Mn14 O54 92.67(13) . . ?
O55 Mn14 O54 72.23(11) . . ?
O52 Mn14 O54 63.63(11) . . ?
O50 Mn14 P5 120.01(9) . . ?
O59 Mn14 P5 99.66(10) . . ?
O55 Mn14 P5 99.76(9) . . ?
O52 Mn14 P5 31.88(8) . . ?
O54 Mn14 P5 31.79(8) . . ?
C71 O14 Mn5 134.4(3) . . ?
C71 O14 Mn6 132.4(3) . . ?
Mn5 O14 Mn6 92.91(11) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C17 123.1(5) . . ?
C13 C14 C17 120.0(5) . . ?
C41 O15 Mn8 134.4(3) . . ?
C41 O15 Mn5 135.2(3) . . ?
Mn8 O15 Mn5 84.60(11) . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C51 O16 Mn7 132.3(3) . . ?
C51 O16 Mn8 133.3(3) . . ?
Mn7 O16 Mn8 93.06(11) . . ?
C15 C16 C11 122.8(4) . . ?
C15 C16 S2 114.2(4) . . ?
C11 C16 S2 122.9(4) . . ?
C61 O17 Mn6 129.5(3) . . ?
C61 O17 Mn7 133.1(3) . . ?
Mn6 O17 Mn7 82.31(10) . . ?
C18 C17 C20 109.4(5) . . ?
C18 C17 C14 107.7(5) . . ?
C20 C17 C14 111.3(5) . . ?
C18 C17 C19 110.2(5) . . ?
C20 C17 C19 108.9(5) . . ?
C14 C17 C19 109.3(5) . . ?
S5 O18 Mn5 124.94(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S8 O20 Mn8 122.40(19) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 123.5(4) . . ?
O3 C21 C26 122.6(4) . . ?
C22 C21 C26 113.9(4) . . ?
S7 O22 Mn7 124.13(18) . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 S4 113.0(4) . . ?
C21 C22 S4 124.7(4) . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
S6 O24 Mn6 122.65(19) . . ?
C25 C24 C23 116.4(5) . . ?
C25 C24 C27 120.8(5) . . ?
C23 C24 C27 122.7(5) . . ?
C24 C25 C26 122.4(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
Mn7 O26 Mn5 158.62(15) . . ?
Mn7 O26 Mn6 83.93(11) . . ?
Mn5 O26 Mn6 91.15(11) . . ?
Mn7 O26 Mn8 90.30(11) . . ?
Mn5 O26 Mn8 83.17(11) . . ?
Mn6 O26 Mn8 148.81(15) . . ?
C25 C26 C21 122.6(5) . . ?
C25 C26 S3 113.2(4) . . ?
C21 C26 S3 124.1(4) . . ?
C81 O27 Mn10 126.1(3) . . ?
C81 O27 Mn9 126.9(3) . . ?
Mn10 O27 Mn9 81.11(11) . . ?
C28 C27 C30 109.6(6) . . ?
C28 C27 C29 110.0(7) . . ?
C30 C27 C29 108.3(5) . . ?
C28 C27 C24 111.8(5) . . ?
C30 C27 C24 110.1(5) . . ?
C29 C27 C24 107.0(5) . . ?
C91 O28 Mn12 130.5(3) . . ?
C91 O28 Mn9 131.3(3) . . ?
Mn12 O28 Mn9 93.75(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C101 O29 Mn12 132.3(3) . . ?
C101 O29 Mn11 134.5(3) . . ?
Mn12 O29 Mn11 90.06(11) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C111 O30 Mn10 128.2(3) . . ?
C111 O30 Mn11 133.4(3) . . ?
Mn10 O30 Mn11 94.77(12) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S9 O31 Mn9 123.08(19) . . ?
O4 C31 C36 124.0(6) . . ?
O4 C31 C32 122.7(6) . . ?
C36 C31 C32 113.4(5) . . ?
C33 C32 C31 124.4(8) . . ?
C33 C32 S1 116.4(6) . . ?
C31 C32 S1 119.2(5) . . ?
S12 O33 Mn12 119.66(19) . . ?
C34 C33 C32 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(8) . . ?
C33 C34 C37 118.3(8) . . ?
C35 C34 C37 122.9(9) . . ?
S11 O35 Mn11 123.7(2) . . ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 121.9(7) . . ?
C35 C36 S4 117.4(6) . . ?
C31 C36 S4 120.2(4) . . ?
S10 O37 Mn10 119.42(19) . . ?
C39 C37 C34 106.0(9) . . ?
C39 C37 C38 131.0(13) . . ?
C34 C37 C38 106.1(9) . . ?
C39 C37 C40 101.5(10) . . ?
C34 C37 C40 112.0(10) . . ?
C38 C37 C40 99.7(11) . . ?
Mn12 O39 Mn11 90.45(11) . . ?
Mn12 O39 Mn10 148.38(15) . . ?
Mn11 O39 Mn10 90.40(11) . . ?
Mn12 O39 Mn9 87.73(11) . . ?
Mn11 O39 Mn9 158.24(15) . . ?
Mn10 O39 Mn9 80.06(10) . . ?
P1 O40 Mn5 118.54(18) . . ?
P1 O40 Mn1 114.73(17) . . ?
Mn5 O40 Mn1 122.09(16) . . ?
P1 O41 Mn6 142.8(2) . . ?
P1 O41 Mn13 90.46(14) . . ?
Mn6 O41 Mn13 117.37(14) . . ?
O15 C41 C46 123.3(4) . . ?
O15 C41 C42 123.5(4) . . ?
C46 C41 C42 113.2(4) . . ?
P1 O42 Mn2 150.5(2) . . ?
P1 O42 Mn13 101.16(16) . . ?
Mn2 O42 Mn13 101.48(13) . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 S8 116.2(4) . . ?
C41 C42 S8 121.2(4) . . ?
P2 O43 Mn7 143.04(19) . . ?
P2 O43 Mn6 126.23(18) . . ?
Mn7 O43 Mn6 87.56(12) . . ?
C42 C43 C44 122.8(5) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
P2 O44 Mn13 130.6(2) . . ?
C43 C44 C45 115.9(5) . . ?
C43 C44 C47 123.8(5) . . ?
C45 C44 C47 120.3(5) . . ?
P2 O45 Mn9 140.8(2) . . ?
P2 O45 Mn10 127.53(18) . . ?
Mn9 O45 Mn10 88.40(11) . . ?
C46 C45 C44 121.9(5) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
P3 O46 Mn10 137.73(19) . . ?
P3 O46 Mn13 92.63(15) . . ?
Mn10 O46 Mn13 116.17(14) . . ?
C45 C46 C41 123.3(4) . . ?
C45 C46 S5 115.6(4) . . ?
C41 C46 S5 120.6(4) . . ?
P3 O47 Mn3 123.28(17) . . ?
P3 O47 Mn11 125.17(17) . . ?
Mn3 O47 Mn11 105.45(13) . . ?
C49 C47 C50 109.0(6) . . ?
C49 C47 C44 108.7(6) . . ?
C50 C47 C44 109.5(6) . . ?
C49 C47 C48 110.5(7) . . ?
C50 C47 C48 107.5(7) . . ?
C44 C47 C48 111.6(5) . . ?
P3 O48 Mn2 143.0(2) . . ?
P3 O48 Mn13 99.12(15) . . ?
Mn2 O48 Mn13 101.55(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P4 O49 Mn5 142.53(19) . . ?
P4 O49 Mn8 129.64(18) . . ?
Mn5 O49 Mn8 86.18(11) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P4 O50 Mn14 141.1(2) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P4 O51 Mn1 141.16(19) . . ?
P4 O51 Mn4 126.85(19) . . ?
Mn1 O51 Mn4 90.04(12) . . ?
O16 C51 C56 123.9(4) . . ?
O16 C51 C52 123.7(4) . . ?
C56 C51 C52 112.3(4) . . ?
P5 O52 Mn4 136.03(19) . . ?
P5 O52 Mn14 96.29(15) . . ?
Mn4 O52 Mn14 120.78(14) . . ?
C53 C52 C51 123.0(4) . . ?
C53 C52 S7 112.3(4) . . ?
C51 C52 S7 124.3(3) . . ?
P5 O53 Mn11 127.79(18) . . ?
P5 O53 Mn3 124.12(18) . . ?
Mn11 O53 Mn3 103.81(13) . . ?
C54 C53 C52 122.9(5) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
P5 O54 Mn12 136.8(2) . . ?
P5 O54 Mn14 95.57(15) . . ?
Mn12 O54 Mn14 102.97(13) . . ?
C53 C54 C55 116.0(4) . . ?
C53 C54 C57 120.6(4) . . ?
C55 C54 C57 123.4(5) . . ?
P6 O55 Mn12 141.22(19) . . ?
P6 O55 Mn14 110.31(17) . . ?
Mn12 O55 Mn14 106.38(13) . . ?
C54 C55 C56 122.1(5) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
P6 O56 Mn9 120.58(17) . . ?
P6 O56 Mn7 117.32(17) . . ?
Mn9 O56 Mn7 119.49(14) . . ?
C55 C56 C51 123.5(4) . . ?
C55 C56 S8 112.6(4) . . ?
C51 C56 S8 123.8(3) . . ?
P6 O57 Mn8 144.0(2) . . ?
C59 C57 C60 109.3(5) . . ?
C59 C57 C54 109.3(5) . . ?
C60 C57 C54 111.7(4) . . ?
C59 C57 C58 109.0(5) . . ?
C60 C57 C58 109.0(5) . . ?
C54 C57 C58 108.5(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C145 O59 Mn14 121.7(3) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O17 C61 C62 123.9(4) . . ?
O17 C61 C66 122.4(4) . . ?
C62 C61 C66 113.7(4) . . ?
C63 C62 C61 122.1(4) . . ?
C63 C62 S6 117.5(4) . . ?
C61 C62 S6 120.5(3) . . ?
C64 C63 C62 122.1(4) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C65 C64 C63 116.2(4) . . ?
C65 C64 C67 120.3(4) . . ?
C63 C64 C67 123.5(4) . . ?
C66 C65 C64 122.3(4) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C65 C66 C61 123.3(4) . . ?
C65 C66 S7 115.9(4) . . ?
C61 C66 S7 120.0(3) . . ?
C68 C67 C64 109.2(5) . . ?
C68 C67 C70 109.2(5) . . ?
C64 C67 C70 112.1(4) . . ?
C68 C67 C69 109.1(5) . . ?
C64 C67 C69 109.1(4) . . ?
C70 C67 C69 108.0(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O14 C71 C76 123.8(4) . . ?
O14 C71 C72 122.8(4) . . ?
C76 C71 C72 113.4(4) . . ?
C73 C72 C71 122.8(5) . . ?
C73 C72 S5 113.2(4) . . ?
C71 C72 S5 123.6(4) . . ?
C74 C73 C72 122.3(5) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 116.4(4) . . ?
C73 C74 C77 119.4(5) . . ?
C75 C74 C77 124.1(5) . . ?
C74 C75 C76 122.8(5) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C75 C76 C71 122.2(5) . . ?
C75 C76 S6 113.5(4) . . ?
C71 C76 S6 124.2(4) . . ?
C78 C77 C80 108.8(5) . . ?
C78 C77 C79 110.0(5) . . ?
C80 C77 C79 108.7(5) . . ?
C78 C77 C74 109.2(4) . . ?
C80 C77 C74 111.1(5) . . ?
C79 C77 C74 108.9(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O27 C81 C82 123.5(5) . . ?
O27 C81 C86 123.1(5) . . ?
C82 C81 C86 113.4(4) . . ?
C83 C82 C81 124.1(5) . . ?
C83 C82 S9 116.5(4) . . ?
C81 C82 S9 119.3(4) . . ?
C82 C83 C84 121.2(5) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C85 116.7(5) . . ?
C83 C84 C87 122.6(5) . . ?
C85 C84 C87 120.7(5) . . ?
C86 C85 C84 122.3(5) . . ?
C86 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
C85 C86 C81 122.5(5) . . ?
C85 C86 S10 117.1(4) . . ?
C81 C86 S10 120.5(4) . . ?
C89 C87 C90 109.6(7) . . ?
C89 C87 C88 112.4(9) . . ?
C90 C87 C88 105.7(7) . . ?
C89 C87 C84 109.1(6) . . ?
C90 C87 C84 111.0(5) . . ?
C88 C87 C84 109.0(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O28 C91 C96 123.6(4) . . ?
O28 C91 C92 123.7(4) . . ?
C96 C91 C92 112.7(4) . . ?
C93 C92 C91 123.0(5) . . ?
C93 C92 S12 112.4(4) . . ?
C91 C92 S12 124.6(4) . . ?
C94 C93 C92 122.2(5) . . ?
C94 C93 H93 118.9 . . ?
C92 C93 H93 118.9 . . ?
C95 C94 C93 116.2(5) . . ?
C95 C94 C97 121.6(5) . . ?
C93 C94 C97 122.2(5) . . ?
C94 C95 C96 123.0(5) . . ?
C94 C95 H95 118.5 . . ?
C96 C95 H95 118.5 . . ?
C95 C96 C91 122.6(5) . . ?
C95 C96 S9 112.8(4) . . ?
C91 C96 S9 124.5(4) . . ?
C100 C97 C98 115.2(8) . . ?
C100 C97 C99 109.6(7) . . ?
C98 C97 C99 103.2(7) . . ?
C100 C97 C94 109.9(5) . . ?
C98 C97 C94 111.1(6) . . ?
C99 C97 C94 107.5(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O29 C101 C106 123.9(4) . . ?
O29 C101 C102 122.5(4) . . ?
C106 C101 C102 113.5(4) . . ?
C103 C102 C101 122.7(5) . . ?
C103 C102 S11 116.2(4) . . ?
C101 C102 S11 120.4(4) . . ?
C102 C103 C104 122.7(5) . . ?
C102 C103 H103 118.6 . . ?
C104 C103 H103 118.6 . . ?
C103 C104 C105 116.2(5) . . ?
C103 C104 C107 121.2(5) . . ?
C105 C104 C107 122.6(5) . . ?
C104 C105 C106 122.1(5) . . ?
C104 C105 H105 119.0 . . ?
C106 C105 H105 119.0 . . ?
C105 C106 C101 122.8(5) . . ?
C105 C106 S12 115.4(4) . . ?
C101 C106 S12 121.5(4) . . ?
C109 C107 C110 110.9(6) . . ?
C109 C107 C104 108.5(5) . . ?
C110 C107 C104 111.7(5) . . ?
C109 C107 C108 110.9(7) . . ?
C110 C107 C108 106.4(6) . . ?
C104 C107 C108 108.5(6) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O30 C111 C116 123.1(5) . . ?
O30 C111 C112 123.9(5) . . ?
C116 C111 C112 113.0(5) . . ?
C113 C112 C111 122.5(5) . . ?
C113 C112 S10 111.9(5) . . ?
C111 C112 S10 125.5(4) . . ?
C114 C113 C112 122.8(6) . . ?
C114 C113 H113 118.6 . . ?
C112 C113 H113 118.6 . . ?
C113 C114 C115 115.6(7) . . ?
C113 C114 C117 118.0(8) . . ?
C115 C114 C117 126.0(8) . . ?
C114 C115 C116 123.0(7) . . ?
C114 C115 H115 118.5 . . ?
C116 C115 H115 118.5 . . ?
C115 C116 C111 122.1(6) . . ?
C115 C116 S11 113.3(5) . . ?
C111 C116 S11 124.5(4) . . ?
C146 C119 C117 55.6(10) . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.4 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C124 109.8(4) . . ?
C122 C121 C123 108.8(4) . . ?
C124 C121 C123 110.0(5) . . ?
C122 C121 P1 109.9(3) . . ?
C124 C121 P1 110.3(4) . . ?
C123 C121 P1 108.1(3) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C126 C125 C127 110.1(4) . . ?
C126 C125 C128 108.8(4) . . ?
C127 C125 C128 110.8(4) . . ?
C126 C125 P2 108.6(3) . . ?
C127 C125 P2 109.8(3) . . ?
C128 C125 P2 108.7(3) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C131 C129 C132 110.0(4) . . ?
C131 C129 C130 109.4(4) . . ?
C132 C129 C130 109.2(4) . . ?
C131 C129 P3 110.6(3) . . ?
C132 C129 P3 108.9(3) . . ?
C130 C129 P3 108.7(3) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C135 C133 C134 109.7(4) . . ?
C135 C133 C136 109.1(4) . . ?
C134 C133 C136 109.1(4) . . ?
C135 C133 P4 110.8(4) . . ?
C134 C133 P4 108.5(3) . . ?
C136 C133 P4 109.5(3) . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C133 C135 H13O 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C133 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C140 C137 C138 109.2(4) . . ?
C140 C137 C139 109.1(4) . . ?
C138 C137 C139 109.2(4) . . ?
C140 C137 P5 112.5(3) . . ?
C138 C137 P5 108.0(3) . . ?
C139 C137 P5 108.6(3) . . ?
C137 C138 H13S 109.5 . . ?
C137 C138 H13T 109.5 . . ?
H13S C138 H13T 109.5 . . ?
C137 C138 H13U 109.5 . . ?
H13S C138 H13U 109.5 . . ?
H13T C138 H13U 109.5 . . ?
C137 C139 H13V 109.5 . . ?
C137 C139 H13W 109.5 . . ?
H13V C139 H13W 109.5 . . ?
C137 C139 H13' 109.5 . . ?
H13V C139 H13' 109.5 . . ?
H13W C139 H13' 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C142 C141 C144 109.6(4) . . ?
C142 C141 C143 109.5(4) . . ?
C144 C141 C143 109.4(4) . . ?
C142 C141 P6 109.6(3) . . ?
C144 C141 P6 111.8(3) . . ?
C143 C141 P6 106.9(3) . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C141 C143 H14G 109.5 . . ?
C141 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C141 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C141 C144 H14J 109.5 . . ?
C141 C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C141 C144 H14L 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
O59 C145 H14M 109.5 . . ?
O59 C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?
O59 C145 H14O 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C146 C117 C120 121.0(12) . . ?
C146 C117 C119 56.6(11) . . ?
C120 C117 C119 93.1(12) . . ?
C146 C117 C114 113.5(12) . . ?
C120 C117 C114 109.8(10) . . ?
C119 C117 C114 82.3(11) . . ?
C146 C117 C118 101.2(12) . . ?
C120 C117 C118 102.5(11) . . ?
C119 C117 C118 157.6(14) . . ?
C114 C117 C118 106.8(10) . . ?
C3A C3B C4B 93.9(14) . . ?
C3A C3B C2 58.8(9) . . ?
C4B C3B C2 119.7(13) . . ?
C4B C7B C9 88.7(12) . . ?
C5A C5B C4B 92.6(14) . . ?
C5A C5B C6 56.6(9) . . ?
C4B C5B C6 115.9(14) . . ?
C3B C4B C5B 117.0(14) . . ?
C3B C4B C7B 116.8(14) . . ?
C5B C4B C7B 120.4(16) . . ?
C3B C4B C4A 86.5(15) . . ?
C5B C4B C4A 85.0(13) . . ?
C7B C4B C4A 121.9(12) . . ?
C3B C4B C3A 42.8(11) . . ?
C5B C4B C3A 106.3(13) . . ?
C7B C4B C3A 130.6(12) . . ?
C4A C4B C3A 43.8(7) . . ?
C117 C146 C119 67.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.093
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d:2
_database_code_depnum_ccdc_archive 'CCDC 1046924'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H89 Cl Mn16 N0 O69 P8 S12'
_chemical_formula_weight         4809.94

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   34.378(4)
_cell_length_b                   28.140(4)
_cell_length_c                   22.849(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22104(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9764
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            144413
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             20856
_reflns_number_gt                16959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups and camphorate ligands, a number of restraints were
applied and listed as follows:
ISOR 0.005 C56 C95 C57B C8 C28 C64 C10 C20 C56 C9 C81 C95 C19 C69
DFIX 1.53 0.01 C7 C10 C62 C63
DELU 0.01 C91 C92
DELU 0.01 C68 C69
DELU 0.01 C7 C10
DELU 0.01 C17 C20
DELU 0.01 C54 C56
DELU 0.01 C7 C9
DELU 0.01 C17 C19
DELU 0.01 C27 C28
DELU 0.01 C73 C74
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.069 -0.250 0.551 924.1 81.0
2 0.431 0.250 1.051 924.2 78.3
3 0.569 -0.250 -0.051 923.9 82.9
4 0.931 0.250 0.449 924.1 79.7
_platon_squeeze_details          
;
SQUEEZE removed 18 CH3OH molecules per formula unit. 
This valueis calculated based upon volume/count_electrons analysis.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1274P)²+29.5901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20856
_refine_ls_number_parameters     1331
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.20141(2) 0.69068(2) 0.95720(3) 0.03678(18) Uani 1 1 d . . .
Mn4 Mn 0.15338(2) 0.63844(2) 0.85757(3) 0.03986(18) Uani 1 1 d . . .
Mn7 Mn 0.09652(3) 0.7500 0.81634(4) 0.0404(2) Uani 1 2 d S . .
Mn6 Mn 0.00959(2) 0.69779(3) 1.13660(3) 0.04349(19) Uani 1 1 d . . .
Mn9 Mn 0.01161(2) 0.65909(3) 0.97378(3) 0.04204(19) Uani 1 1 d . . .
Mn3 Mn 0.10604(2) 0.58841(3) 0.94778(3) 0.04103(19) Uani 1 1 d . . .
Mn2 Mn 0.15398(2) 0.63463(2) 1.05251(3) 0.03766(18) Uani 1 1 d . . .
P1 P 0.17553(5) 0.7500 1.07965(7) 0.0324(3) Uani 1 2 d S . .
Mn5 Mn 0.10157(2) 0.69435(3) 1.14969(3) 0.03967(18) Uani 1 1 d . . .
P2 P 0.17847(5) 0.7500 0.83558(7) 0.0343(3) Uani 1 2 d S . .
S2 S 0.20602(4) 0.55824(4) 1.11920(5) 0.0420(3) Uani 1 1 d . . .
S1 S 0.29060(3) 0.66183(4) 0.95172(5) 0.0380(3) Uani 1 1 d . . .
S4 S 0.20298(4) 0.57058(4) 0.77552(5) 0.0419(3) Uani 1 1 d . . .
P5 P -0.04072(5) 0.7500 1.02451(8) 0.0413(4) Uani 1 2 d S . .
S3 S 0.11386(4) 0.47552(4) 0.94202(6) 0.0456(3) Uani 1 1 d . . .
P4 P 0.05342(4) 0.64510(5) 0.84290(5) 0.0414(3) Uani 1 1 d . . .
P3 P 0.05759(3) 0.61565(4) 1.06669(5) 0.0370(3) Uani 1 1 d . . .
S6 S -0.03505(4) 0.65076(5) 1.24336(6) 0.0513(3) Uani 1 1 d . . .
P6 P 0.06482(6) 0.7500 0.95128(8) 0.0421(4) Uani 1 2 d S . .
S5 S 0.12818(4) 0.65015(5) 1.27116(6) 0.0481(3) Uani 1 1 d . . .
O24 O 0.19421(13) 0.7500 0.89795(19) 0.0374(9) Uani 1 2 d S . .
O2 O 0.21491(9) 0.63648(11) 1.02270(15) 0.0412(7) Uani 1 1 d . . .
O22 O 0.19117(13) 0.7500 1.01708(18) 0.0367(9) Uani 1 2 d S . .
O13 O 0.11525(14) 0.7500 1.2135(2) 0.0439(11) Uani 1 2 d S . .
O5 O 0.26261(10) 0.70040(11) 0.95580(14) 0.0430(8) Uani 1 1 d . . .
O11 O 0.17399(10) 0.60837(12) 0.77730(14) 0.0451(8) Uani 1 1 d . . .
O21 O 0.14464(9) 0.65566(11) 0.96036(14) 0.0387(7) Uani 1 1 d . . .
O9 O 0.08727(10) 0.51536(12) 0.94199(17) 0.0503(9) Uani 1 1 d . . .
O1 O 0.21341(9) 0.64025(11) 0.88435(14) 0.0409(7) Uani 1 1 d . . .
O20 O 0.06292(13) 0.7500 1.1187(2) 0.0406(10) Uani 1 2 d S . .
O25 O 0.15265(9) 0.70680(11) 0.82376(14) 0.0398(7) Uani 1 1 d . . .
O3 O 0.14471(10) 0.56233(11) 1.01727(15) 0.0449(8) Uani 1 1 d . . .
O7 O 0.17859(10) 0.59743(12) 1.12495(15) 0.0461(8) Uani 1 1 d . . .
O23 O 0.15144(9) 0.70512(11) 1.09155(14) 0.0386(7) Uani 1 1 d . . .
O27 O 0.05956(9) 0.60207(12) 1.00237(15) 0.0436(7) Uani 1 1 d . . .
O32 O -0.01579(14) 0.7500 1.0809(2) 0.0472(11) Uani 1 2 d S . .
O28 O 0.02404(9) 0.65110(12) 1.07096(14) 0.0427(7) Uani 1 1 d . . .
C11 C 0.24617(14) 0.61348(16) 1.0366(2) 0.0379(10) Uani 1 1 d . . .
O10 O 0.09587(12) 0.42900(13) 0.94122(17) 0.0547(9) Uani 1 1 d . . .
C31 C 0.15925(15) 0.52383(16) 0.8608(2) 0.0422(11) Uani 1 1 d . . .
O4 O 0.15036(10) 0.56394(11) 0.88542(15) 0.0463(8) Uani 1 1 d . . .
O12 O 0.21525(11) 0.55628(13) 0.71823(15) 0.0519(9) Uani 1 1 d . . .
C22 C 0.18514(15) 0.51264(17) 1.0769(2) 0.0449(11) Uani 1 1 d . . .
C48 C 0.04735(15) 0.64937(18) 1.2515(2) 0.0433(11) Uani 1 1 d . . .
C1 C 0.24458(14) 0.62047(17) 0.8633(2) 0.0397(10) Uani 1 1 d . . .
O16 O 0.15232(11) 0.61804(15) 1.30311(18) 0.0626(10) Uani 1 1 d . . .
O19 O -0.00848(14) 0.7500 1.2010(2) 0.0471(11) Uani 1 2 d S . .
O8 O 0.21932(12) 0.53717(14) 1.17334(15) 0.0540(9) Uani 1 1 d . . .
O14 O 0.05125(10) 0.67108(13) 1.20130(14) 0.0455(8) Uani 1 1 d . . .
O34 O 0.09918(14) 0.7500 0.9119(2) 0.0526(13) Uani 1 2 d S . .
O15 O 0.13380(11) 0.65091(13) 1.20778(16) 0.0500(8) Uani 1 1 d . . .
O31 O 0.05378(10) 0.69554(13) 0.81781(16) 0.0503(9) Uani 1 1 d . . .
C16 C 0.24759(14) 0.57721(17) 1.0804(2) 0.0414(10) Uani 1 1 d . . .
C89 C -0.0904(2) 0.7500 1.0485(3) 0.0482(17) Uani 1 2 d S . .
O17 O -0.03197(11) 0.65340(14) 1.17998(16) 0.0541(9) Uani 1 1 d . . .
O6 O 0.33078(10) 0.67585(13) 0.95188(15) 0.0484(8) Uani 1 1 d . . .
O26 O 0.09628(9) 0.63629(11) 1.08837(15) 0.0411(7) Uani 1 1 d . . .
C12 C 0.28322(14) 0.62139(16) 1.0098(2) 0.0390(10) Uani 1 1 d . . .
O29 O 0.09235(10) 0.63120(12) 0.87024(15) 0.0451(8) Uani 1 1 d . . .
C65 C 0.2159(2) 0.7500 1.1286(3) 0.0418(15) Uani 1 2 d S . .
C42 C 0.13596(16) 0.7071(2) 1.2994(2) 0.0496(12) Uani 1 1 d . . .
C36 C 0.18416(15) 0.51986(17) 0.8114(2) 0.0423(11) Uani 1 1 d . . .
C58 C -0.0330(2) 0.7500 1.2443(3) 0.0475(17) Uani 1 2 d S . .
O39 O -0.03233(13) 0.60156(14) 0.97937(19) 0.0648(11) Uani 1 1 d . . .
O37 O 0.1024(2) 0.7500 0.7226(3) 0.0776(19) Uani 1 2 d S . .
O18 O -0.06334(12) 0.61767(17) 1.26572(19) 0.0694(12) Uani 1 1 d . . .
C21 C 0.15761(15) 0.52059(16) 1.0311(2) 0.0416(11) Uani 1 1 d . . .
C32 C 0.14464(16) 0.47931(18) 0.8809(2) 0.0483(12) Uani 1 1 d . . .
C2 C 0.24483(15) 0.58856(18) 0.8150(2) 0.0455(11) Uani 1 1 d . . .
C71 C 0.2194(2) 0.7500 0.7870(3) 0.0449(16) Uani 1 2 d S . .
C41 C 0.1284(2) 0.7500 1.2674(3) 0.0455(16) Uani 1 2 d S . .
O33 O -0.03459(10) 0.70478(14) 0.98943(16) 0.0515(9) Uani 1 1 d . . .
C26 C 0.14548(16) 0.47750(18) 1.0023(2) 0.0491(12) Uani 1 1 d . . .
O30 O 0.02053(10) 0.63754(13) 0.88589(15) 0.0498(8) Uani 1 1 d . . .
C15 C 0.28120(15) 0.5514(2) 1.0935(2) 0.0499(12) Uani 1 1 d . . .
H57 H 0.2799 0.5271 1.1223 0.060 Uiso 1 1 calc R . .
C52 C 0.00668(18) 0.6136(2) 1.3286(3) 0.0650(16) Uani 1 1 d . . .
H58 H -0.0186 0.6056 1.3421 0.078 Uiso 1 1 calc R . .
C5 C 0.31578(15) 0.6071(2) 0.8649(2) 0.0565(14) Uani 1 1 d . . .
H59 H 0.3401 0.6144 0.8823 0.068 Uiso 1 1 calc R . .
C49 C 0.07897(16) 0.63656(19) 1.2876(2) 0.0500(12) Uani 1 1 d . . .
C6 C 0.28252(14) 0.62817(17) 0.8879(2) 0.0418(10) Uani 1 1 d . . .
C25 C 0.16102(18) 0.43284(19) 1.0176(3) 0.0585(14) Uani 1 1 d . . .
H62 H 0.1518 0.4055 0.9976 0.070 Uiso 1 1 calc R . .
C13 C 0.31652(16) 0.5963(2) 1.0245(2) 0.0505(12) Uani 1 1 d . . .
H63 H 0.3403 0.6041 1.0056 0.061 Uiso 1 1 calc R . .
C23 C 0.19974(18) 0.4672(2) 1.0895(3) 0.0581(14) Uani 1 1 d . . .
H64 H 0.2183 0.4643 1.1201 0.070 Uiso 1 1 calc R . .
C78 C 0.00645(19) 0.5533(2) 1.1188(3) 0.0711(18) Uani 1 1 d . . .
H66 H -0.0125 0.5676 1.0942 0.085 Uiso 1 1 calc R . .
C44 C 0.1579(3) 0.7500 1.3864(4) 0.065(2) Uani 1 2 d S . .
C62 C -0.1029(5) 0.7500 1.4063(6) 0.120(5) Uani 1 2 d SD . .
C14 C 0.31655(16) 0.5601(2) 1.0658(2) 0.0533(13) Uani 1 1 d . . .
C77 C 0.04521(16) 0.56739(19) 1.1135(3) 0.0527(13) Uani 1 1 d . . .
C7 C 0.3516(2) 0.5522(4) 0.7941(4) 0.112(3) Uani 1 1 d DU . .
C60 C -0.06999(19) 0.7086(3) 1.3212(3) 0.0661(16) Uani 1 1 d . . .
H82 H -0.0789 0.6793 1.3370 0.079 Uiso 1 1 calc R . .
C4 C 0.31520(17) 0.5762(3) 0.8183(3) 0.0656(17) Uani 1 1 d . . .
C34 C 0.1825(2) 0.4335(2) 0.8115(3) 0.0632(16) Uani 1 1 d . . .
C61 C -0.0804(3) 0.7500 1.3488(4) 0.072(3) Uani 1 2 d S . .
C53 C 0.01018(16) 0.63633(19) 1.2753(2) 0.0511(12) Uani 1 1 d . . .
C43 C 0.15030(17) 0.7080(2) 1.3565(3) 0.0603(15) Uani 1 1 d . . .
H88 H 0.1551 0.6786 1.3757 0.072 Uiso 1 1 calc R . .
C35 C 0.19558(18) 0.4764(2) 0.7890(2) 0.0555(13) Uani 1 1 d . . .
H89 H 0.2131 0.4759 0.7568 0.067 Uiso 1 1 calc R . .
C27 C 0.2046(3) 0.3770(2) 1.0746(5) 0.098(3) Uani 1 1 d U . .
C37 C 0.1962(3) 0.3849(2) 0.7877(3) 0.080(2) Uani 1 1 d . . .
C3 C 0.27932(17) 0.5677(2) 0.7938(3) 0.0624(16) Uani 1 1 d . . .
H93 H 0.2777 0.5469 0.7611 0.075 Uiso 1 1 calc R . .
C50 C 0.07468(19) 0.6130(2) 1.3411(3) 0.0656(16) Uani 1 1 d . . .
H102 H 0.0973 0.6044 1.3626 0.079 Uiso 1 1 calc R . .
C59 C -0.04674(15) 0.7077(2) 1.2707(2) 0.0507(13) Uani 1 1 d . . .
C33 C 0.15652(19) 0.4358(2) 0.8565(3) 0.0593(15) Uani 1 1 d . . .
H109 H 0.1461 0.4071 0.8719 0.071 Uiso 1 1 calc R . .
C17 C 0.3531(2) 0.5320(3) 1.0804(3) 0.079(2) Uani 1 1 d U . .
C28 C 0.2372(4) 0.3783(5) 1.1131(6) 0.149(4) Uani 1 1 d U . .
H14A H 0.2286 0.3873 1.1524 0.224 Uiso 1 1 calc R . .
H14B H 0.2561 0.4016 1.0987 0.224 Uiso 1 1 calc R . .
H14C H 0.2494 0.3468 1.1144 0.224 Uiso 1 1 calc R . .
C29 C 0.2200(5) 0.3563(5) 1.0163(8) 0.200(8) Uani 1 1 d . . .
H14D H 0.2375 0.3297 1.0245 0.301 Uiso 1 1 calc R . .
H14E H 0.2342 0.3811 0.9949 0.301 Uiso 1 1 calc R . .
H14F H 0.1981 0.3452 0.9926 0.301 Uiso 1 1 calc R . .
C24 C 0.1888(2) 0.4270(2) 1.0603(3) 0.0645(16) Uani 1 1 d . . .
Mn8 Mn 0.00412(4) 0.7500 0.82780(6) 0.0670(4) Uani 1 2 d S . .
Cl1 Cl -0.01588(13) 0.7500 0.72696(16) 0.1374(15) Uani 1 2 d S . .
O36 O 0.06439(14) 0.70746(16) 0.9850(2) 0.0767(13) Uani 1 1 d . . .
O35 O 0.02745(19) 0.7500 0.9165(3) 0.094(3) Uani 1 2 d S . .
C83 C 0.04755(16) 0.6065(2) 0.7806(2) 0.0547(13) Uani 1 1 d . . .
C88 C 0.0695(2) 0.5644(3) 0.7761(3) 0.0760(19) Uani 1 1 d . . .
H6 H 0.0868 0.5558 0.8067 0.091 Uiso 1 1 calc R . .
C51 C 0.0384(2) 0.6019(3) 1.3635(3) 0.0732(19) Uani 1 1 d . . .
C82 C 0.0715(2) 0.5480(3) 1.1504(5) 0.115(4) Uani 1 1 d . . .
H8 H 0.0982 0.5567 1.1488 0.138 Uiso 1 1 calc R . .
C72 C 0.2133(3) 0.7500 0.7276(4) 0.085(3) Uani 1 2 d S . .
H9 H 0.1876 0.7500 0.7123 0.102 Uiso 1 2 calc SR . .
C79 C -0.0050(3) 0.5198(3) 1.1579(4) 0.097(3) Uani 1 1 d . . .
H11 H -0.0316 0.5111 1.1610 0.116 Uiso 1 1 calc R . .
C45 C 0.1743(4) 0.7500 1.4497(5) 0.093(4) Uani 1 2 d S . .
C84 C 0.0221(3) 0.6178(3) 0.7362(3) 0.094(2) Uani 1 1 d . . .
H14 H 0.0068 0.6459 0.7386 0.113 Uiso 1 1 calc R . .
O38B O -0.0442(3) 0.7145(4) 0.8706(5) 0.078(3) Uani 0.50 1 d P . .
C74 C 0.2813(4) 0.7500 0.7103(7) 0.110(4) Uani 1 2 d SU . .
H16 H 0.3027 0.7500 0.6841 0.131 Uiso 1 2 calc SR . .
C76 C 0.2561(3) 0.7500 0.8076(5) 0.089(4) Uani 1 2 d S . .
H17 H 0.2607 0.7500 0.8486 0.107 Uiso 1 2 calc SR . .
C80 C 0.0218(3) 0.4990(4) 1.1923(5) 0.131(4) Uani 1 1 d . . .
H18 H 0.0146 0.4733 1.2169 0.157 Uiso 1 1 calc R . .
C90 C -0.0989(4) 0.7500 1.1101(6) 0.120(5) Uani 1 2 d S . .
C73 C 0.2452(5) 0.7500 0.6899(5) 0.115(4) Uani 1 2 d SU . .
H20 H 0.2410 0.7500 0.6488 0.138 Uiso 1 2 calc SR . .
C92 C -0.1673(4) 0.7500 1.0880(9) 0.114(5) Uani 1 2 d SU . .
H1 H -0.1936 0.7500 1.1008 0.137 Uiso 1 2 calc SR . .
C68 C 0.2743(4) 0.7500 1.2121(6) 0.116(5) Uani 1 2 d SU . .
C54 C 0.0348(3) 0.5758(4) 1.4224(4) 0.107(3) Uani 1 1 d U . .
C87 C 0.0659(3) 0.5357(4) 0.7277(5) 0.112(3) Uani 1 1 d . . .
H4 H 0.0803 0.5069 0.7253 0.135 Uiso 1 1 calc R . .
C86 C 0.0420(5) 0.5485(5) 0.6834(5) 0.140(5) Uani 1 1 d . . .
H15 H 0.0413 0.5298 0.6489 0.168 Uiso 1 1 calc R . .
C81 C 0.0578(3) 0.5142(4) 1.1919(5) 0.117(3) Uani 1 1 d U . .
H23 H 0.0754 0.5022 1.2203 0.140 Uiso 1 1 calc R . .
C96 C -0.0287(3) 0.5560(3) 0.9540(5) 0.123(4) Uani 1 1 d . . .
H24A H -0.0061 0.5555 0.9279 0.185 Uiso 1 1 calc R . .
H24B H -0.0522 0.5487 0.9315 0.185 Uiso 1 1 calc R . .
H24C H -0.0253 0.5323 0.9849 0.185 Uiso 1 1 calc R . .
C93 C -0.1589(4) 0.7500 1.0318(9) 0.136(6) Uani 1 2 d S . .
H28 H -0.1795 0.7500 1.0041 0.163 Uiso 1 2 calc SR . .
C75 C 0.2875(4) 0.7500 0.7684(7) 0.132(6) Uani 1 2 d S . .
H29 H 0.3133 0.7500 0.7830 0.159 Uiso 1 2 calc SR . .
C91 C -0.1393(5) 0.7500 1.1252(8) 0.156(8) Uani 1 2 d SU . .
H10 H -0.1459 0.7500 1.1656 0.188 Uiso 1 2 calc SR . .
C94 C -0.1209(3) 0.7500 1.0121(6) 0.107(4) Uani 1 2 d S . .
H30 H -0.1163 0.7500 0.9711 0.128 Uiso 1 2 calc SR . .
C38 C 0.2153(5) 0.3582(4) 0.8362(5) 0.164(6) Uani 1 1 d . . .
H12A H 0.2133 0.3240 0.8286 0.247 Uiso 1 1 calc R . .
H12B H 0.2023 0.3657 0.8732 0.247 Uiso 1 1 calc R . .
H12C H 0.2428 0.3672 0.8386 0.247 Uiso 1 1 calc R . .
C85 C 0.0189(4) 0.5878(5) 0.6872(4) 0.136(5) Uani 1 1 d . . .
H31 H 0.0008 0.5948 0.6570 0.164 Uiso 1 1 calc R . .
C70 C 0.2117(4) 0.7318(4) 1.1849(5) 0.065(3) Uani 0.50 1 d P . .
C40 C 0.2214(5) 0.3878(3) 0.7367(6) 0.205(9) Uani 1 1 d . . .
H38A H 0.2344 0.3572 0.7307 0.308 Uiso 1 1 calc R . .
H38B H 0.2411 0.4126 0.7429 0.308 Uiso 1 1 calc R . .
H38C H 0.2059 0.3956 0.7021 0.308 Uiso 1 1 calc R . .
C64 C -0.1263(4) 0.7079(5) 1.4146(6) 0.156(5) Uani 1 1 d U . .
H64A H -0.1403 0.7102 1.4519 0.234 Uiso 1 1 calc R . .
H64B H -0.1094 0.6799 1.4150 0.234 Uiso 1 1 calc R . .
H64C H -0.1451 0.7052 1.3825 0.234 Uiso 1 1 calc R . .
C8 C 0.3466(4) 0.5035(5) 0.7823(7) 0.175(6) Uani 1 1 d U . .
H41A H 0.3485 0.4854 0.8189 0.263 Uiso 1 1 calc R . .
H41B H 0.3668 0.4928 0.7551 0.263 Uiso 1 1 calc R . .
H41C H 0.3209 0.4984 0.7648 0.263 Uiso 1 1 calc R . .
C30 C 0.1747(4) 0.3441(4) 1.0862(7) 0.161(6) Uani 1 1 d . . .
H46A H 0.1847 0.3118 1.0811 0.241 Uiso 1 1 calc R . .
H46B H 0.1531 0.3495 1.0591 0.241 Uiso 1 1 calc R . .
H46C H 0.1656 0.3482 1.1265 0.241 Uiso 1 1 calc R . .
C10 C 0.3877(3) 0.5693(5) 0.8206(7) 0.164(5) Uani 1 1 d DU . .
H32A H 0.4100 0.5539 0.8017 0.246 Uiso 1 1 calc R . .
H32B H 0.3878 0.5617 0.8625 0.246 Uiso 1 1 calc R . .
H32C H 0.3897 0.6038 0.8155 0.246 Uiso 1 1 calc R . .
C20 C 0.3471(4) 0.4915(5) 1.1172(6) 0.150(4) Uani 1 1 d U . .
H33A H 0.3350 0.4660 1.0944 0.225 Uiso 1 1 calc R . .
H33B H 0.3301 0.5003 1.1498 0.225 Uiso 1 1 calc R . .
H33C H 0.3722 0.4806 1.1325 0.225 Uiso 1 1 calc R . .
C39 C 0.1612(4) 0.3587(5) 0.7698(7) 0.186(7) Uani 1 1 d . . .
H34A H 0.1494 0.3745 0.7359 0.279 Uiso 1 1 calc R . .
H34B H 0.1426 0.3581 0.8022 0.279 Uiso 1 1 calc R . .
H34C H 0.1684 0.3261 0.7591 0.279 Uiso 1 1 calc R . .
C46 C 0.2172(5) 0.7500 1.4439(8) 0.193(11) Uani 1 2 d S . .
H47A H 0.2245 0.7367 1.4058 0.289 Uiso 0.50 1 calc PR . .
H47B H 0.2286 0.7307 1.4752 0.289 Uiso 0.50 1 calc PR . .
H47C H 0.2270 0.7827 1.4469 0.289 Uiso 0.50 1 calc PR . .
C66 C 0.2502(4) 0.7273(5) 1.1141(7) 0.078(4) Uani 0.50 1 d P . .
C18 C 0.3790(4) 0.5283(7) 1.0297(6) 0.239(11) Uani 1 1 d . . .
H54A H 0.4053 0.5200 1.0429 0.358 Uiso 1 1 calc R . .
H54B H 0.3797 0.5587 1.0090 0.358 Uiso 1 1 calc R . .
H54C H 0.3694 0.5035 1.0033 0.358 Uiso 1 1 calc R . .
C56 C -0.0050(4) 0.5744(6) 1.4433(6) 0.162(5) Uani 1 1 d U . .
H56A H -0.0064 0.5549 1.4788 0.243 Uiso 1 1 calc R . .
H56B H -0.0218 0.5607 1.4131 0.243 Uiso 1 1 calc R . .
H56C H -0.0138 0.6067 1.4523 0.243 Uiso 1 1 calc R . .
C55 C 0.0618(5) 0.5940(7) 1.4660(5) 0.208(9) Uani 1 1 d . . .
H65A H 0.0539 0.6261 1.4776 0.311 Uiso 1 1 calc R . .
H65B H 0.0881 0.5950 1.4494 0.311 Uiso 1 1 calc R . .
H65C H 0.0616 0.5731 1.5003 0.311 Uiso 1 1 calc R . .
C69 C 0.2405(6) 0.7500 1.2273(8) 0.130(5) Uani 1 2 d SU . .
C47 C 0.1637(6) 0.7054(6) 1.4814(5) 0.244(11) Uani 1 1 d . . .
H68A H 0.1369 0.6964 1.4715 0.366 Uiso 1 1 calc R . .
H68B H 0.1657 0.7106 1.5237 0.366 Uiso 1 1 calc R . .
H68C H 0.1814 0.6798 1.4698 0.366 Uiso 1 1 calc R . .
C19 C 0.3771(5) 0.5591(6) 1.1253(8) 0.190(6) Uani 1 1 d U . .
H69A H 0.3627 0.5611 1.1622 0.285 Uiso 1 1 calc R . .
H69B H 0.3823 0.5913 1.1107 0.285 Uiso 1 1 calc R . .
H69C H 0.4018 0.5425 1.1318 0.285 Uiso 1 1 calc R . .
C67 C 0.2805(5) 0.7251(7) 1.1576(11) 0.127(8) Uani 0.50 1 d P . .
C9 C 0.3539(5) 0.5640(7) 0.7259(7) 0.197(6) Uani 1 1 d U . .
H72A H 0.3584 0.5981 0.7206 0.296 Uiso 1 1 calc R . .
H72B H 0.3293 0.5551 0.7071 0.296 Uiso 1 1 calc R . .
H72C H 0.3753 0.5461 0.7082 0.296 Uiso 1 1 calc R . .
C57A C 0.0468(6) 0.5245(6) 1.4135(8) 0.165(8) Uani 0.75 1 d P . .
H74A H 0.0460 0.5078 1.4511 0.248 Uiso 1 1 calc R . .
H74B H 0.0732 0.5233 1.3975 0.248 Uiso 1 1 calc R . .
H74C H 0.0287 0.5092 1.3861 0.248 Uiso 1 1 calc R . .
C63 C -0.0745(11) 0.7500 1.4577(15) 0.33(2) Uiso 1 2 d SD . .
C95 C -0.0707(5) 0.6769(6) 0.8447(7) 0.157(5) Uani 1 1 d U . .
O38A O -0.0346(3) 0.6859(5) 0.8369(6) 0.096(3) Uani 0.50 1 d P . .
C57B C 0.0105(19) 0.533(2) 1.418(3) 0.147(18) Uani 0.25 1 d PU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O5 2.122(4) . ?
Mn1 O24 2.163(3) . ?
Mn1 O2 2.187(3) . ?
Mn1 O22 2.187(3) . ?
Mn1 O21 2.188(3) . ?
Mn1 O1 2.226(3) . ?
Mn1 Mn2 3.1447(10) . ?
Mn1 Mn4 3.1733(10) . ?
Mn4 O25 2.073(3) . ?
Mn4 O29 2.128(3) . ?
Mn4 O11 2.141(3) . ?
Mn4 O1 2.153(3) . ?
Mn4 O4 2.193(3) . ?
Mn4 O21 2.417(3) . ?
Mn4 Mn3 2.9797(10) . ?
Mn7 O31 2.123(4) . ?
Mn7 O31 2.123(4) 8_575 ?
Mn7 O37 2.152(6) . ?
Mn7 O34 2.185(5) . ?
Mn7 O25 2.287(3) 8_575 ?
Mn7 O25 2.287(3) . ?
Mn7 P2 2.851(2) . ?
Mn7 Mn8 3.1872(18) . ?
Mn6 O28 2.055(3) . ?
Mn6 O32 2.131(4) . ?
Mn6 O17 2.141(4) . ?
Mn6 O19 2.170(3) . ?
Mn6 O14 2.191(3) . ?
Mn6 O20 2.384(4) . ?
Mn6 Mn6 2.9382(16) 8_575 ?
Mn6 Mn5 3.1778(11) . ?
Mn9 O33 2.075(4) . ?
Mn9 O30 2.120(4) . ?
Mn9 O39 2.218(4) . ?
Mn9 O28 2.272(3) . ?
Mn9 O36 2.283(5) . ?
Mn9 O27 2.391(3) . ?
Mn9 P3 2.9153(15) . ?
Mn3 O27 2.063(3) . ?
Mn3 O9 2.159(4) . ?
Mn3 O29 2.193(3) . ?
Mn3 O4 2.197(3) . ?
Mn3 O3 2.197(4) . ?
Mn3 O21 2.329(3) . ?
Mn3 Mn2 3.1834(11) . ?
Mn2 O7 2.133(4) . ?
Mn2 O26 2.147(3) . ?
Mn2 O23 2.177(3) . ?
Mn2 O2 2.203(3) . ?
Mn2 O21 2.211(3) . ?
Mn2 O3 2.211(3) . ?
P1 O22 1.527(4) . ?
P1 O23 1.535(3) 8_575 ?
P1 O23 1.535(3) . ?
P1 C65 1.783(7) . ?
Mn5 O15 2.117(4) . ?
Mn5 O26 2.160(3) . ?
Mn5 O20 2.172(3) . ?
Mn5 O23 2.190(3) . ?
Mn5 O13 2.191(3) . ?
Mn5 O14 2.194(3) . ?
Mn5 Mn5 3.1319(15) 8_575 ?
P2 O24 1.524(5) . ?
P2 O25 1.529(3) . ?
P2 O25 1.529(3) 8_575 ?
P2 C71 1.792(7) . ?
S2 O8 1.446(4) . ?
S2 O7 1.457(4) . ?
S2 C22 1.760(5) . ?
S2 C16 1.764(5) . ?
S1 O6 1.437(4) . ?
S1 O5 1.454(3) . ?
S1 C6 1.761(5) . ?
S1 C12 1.766(5) . ?
S4 O12 1.433(4) . ?
S4 O11 1.458(4) . ?
S4 C36 1.768(5) . ?
S4 C2 1.772(5) . ?
P5 O33 1.518(4) . ?
P5 O33 1.519(4) 8_575 ?
P5 O32 1.547(5) . ?
P5 C89 1.792(8) . ?
S3 O9 1.447(4) . ?
S3 O10 1.448(4) . ?
S3 C26 1.755(6) . ?
S3 C32 1.756(5) . ?
P4 O30 1.513(4) . ?
P4 O29 1.528(4) . ?
P4 O31 1.531(4) . ?
P4 C83 1.802(6) . ?
P3 O27 1.520(3) . ?
P3 O28 1.528(4) . ?
P3 O26 1.534(3) . ?
P3 C77 1.781(5) . ?
S6 O18 1.440(4) . ?
S6 O17 1.454(4) . ?
S6 C53 1.766(6) . ?
S6 C59 1.766(6) . ?
P6 O36 1.424(4) 8_575 ?
P6 O36 1.424(4) . ?
P6 O34 1.485(5) . ?
P6 O35 1.510(7) . ?
S5 O16 1.428(4) . ?
S5 O15 1.461(4) . ?
S5 C42 1.749(6) . ?
S5 C49 1.775(5) . ?
O24 Mn1 2.163(3) 8_575 ?
O2 C11 1.294(6) . ?
O22 Mn1 2.187(3) 8_575 ?
O13 C41 1.313(8) . ?
O13 Mn5 2.191(3) 8_575 ?
O1 C1 1.300(6) . ?
O20 Mn5 2.172(3) 8_575 ?
O20 Mn6 2.384(4) 8_575 ?
O3 C21 1.295(6) . ?
O32 Mn6 2.131(4) 8_575 ?
C11 C16 1.429(7) . ?
C11 C12 1.432(7) . ?
C31 O4 1.298(6) . ?
C31 C36 1.421(7) . ?
C31 C32 1.426(7) . ?
C22 C23 1.402(7) . ?
C22 C21 1.428(7) . ?
C48 O14 1.307(6) . ?
C48 C49 1.412(7) . ?
C48 C53 1.436(7) . ?
C1 C2 1.423(7) . ?
C1 C6 1.436(7) . ?
O19 C58 1.301(8) . ?
O19 Mn6 2.170(3) 8_575 ?
O31 Mn8 2.305(4) . ?
C16 C15 1.397(7) . ?
C89 C94 1.340(14) . ?
C89 C90 1.438(15) . ?
C12 C13 1.387(7) . ?
C65 C66 1.380(14) 8_575 ?
C65 C66 1.380(14) . ?
C65 C70 1.392(13) 8_575 ?
C65 C70 1.392(13) . ?
C42 C43 1.393(8) . ?
C42 C41 1.434(6) . ?
C36 C35 1.382(7) . ?
C58 C59 1.416(6) . ?
C58 C59 1.416(6) 8_575 ?
O39 C96 1.412(9) . ?
C21 C26 1.442(7) . ?
C32 C33 1.405(7) . ?
C2 C3 1.409(7) . ?
C71 C76 1.347(13) . ?
C71 C72 1.374(12) . ?
C41 C42 1.434(6) 8_575 ?
C26 C25 1.410(7) . ?
C15 C14 1.392(8) . ?
C15 H57 0.9500 . ?
C52 C53 1.380(8) . ?
C52 C51 1.391(9) . ?
C52 H58 0.9500 . ?
C5 C4 1.374(8) . ?
C5 C6 1.391(7) . ?
C5 H59 0.9500 . ?
C49 C50 1.398(8) . ?
C25 C24 1.374(9) . ?
C25 H62 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H63 0.9500 . ?
C23 C24 1.366(9) . ?
C23 H64 0.9500 . ?
C78 C79 1.359(10) . ?
C78 C77 1.395(8) . ?
C78 H66 0.9500 . ?
C44 C43 1.391(8) . ?
C44 C43 1.391(8) 8_575 ?
C44 C45 1.553(12) . ?
C62 C64 1.443(14) . ?
C62 C64 1.443(14) 8_575 ?
C62 C61 1.523(12) . ?
C62 C63 1.528(10) . ?
C14 C17 1.523(8) . ?
C77 C82 1.351(9) . ?
C7 C8 1.407(16) . ?
C7 C10 1.463(9) . ?
C7 C4 1.526(9) . ?
C7 C9 1.595(18) . ?
C60 C61 1.372(8) . ?
C60 C59 1.404(7) . ?
C60 H82 0.9500 . ?
C4 C3 1.376(8) . ?
C34 C33 1.365(8) . ?
C34 C35 1.387(8) . ?
C34 C37 1.545(8) . ?
C61 C60 1.372(8) 8_575 ?
C43 H88 0.9500 . ?
C35 H89 0.9500 . ?
C27 C30 1.406(14) . ?
C27 C28 1.426(14) . ?
C27 C24 1.544(8) . ?
C27 C29 1.547(18) . ?
C37 C40 1.454(12) . ?
C37 C39 1.469(15) . ?
C37 C38 1.491(13) . ?
C3 H93 0.9500 . ?
C50 C51 1.384(9) . ?
C50 H102 0.9500 . ?
C33 H109 0.9500 . ?
C17 C20 1.430(13) . ?
C17 C18 1.465(13) . ?
C17 C19 1.520(17) . ?
C28 H14A 0.9800 . ?
C28 H14B 0.9800 . ?
C28 H14C 0.9800 . ?
C29 H14D 0.9800 . ?
C29 H14E 0.9800 . ?
C29 H14F 0.9800 . ?
Mn8 O38B 2.172(10) 8_575 ?
Mn8 O38B 2.172(10) . ?
Mn8 O35 2.180(7) . ?
Mn8 O38A 2.252(12) . ?
Mn8 O38A 2.252(12) 8_575 ?
Mn8 O31 2.305(4) 8_575 ?
Mn8 Cl1 2.404(4) . ?
C83 C84 1.376(9) . ?
C83 C88 1.409(10) . ?
C88 C87 1.375(10) . ?
C88 H6 0.9500 . ?
C51 C54 1.536(9) . ?
C82 C81 1.424(12) . ?
C82 H8 0.9500 . ?
C72 C73 1.395(16) . ?
C72 H9 0.9500 . ?
C79 C80 1.344(12) . ?
C79 H11 0.9500 . ?
C45 C46 1.48(2) . ?
C45 C47 1.495(14) 8_575 ?
C45 C47 1.495(14) . ?
C84 C85 1.407(12) . ?
C84 H14 0.9500 . ?
O38B O38A 1.162(15) . ?
O38B C95 1.515(18) . ?
C74 C73 1.33(2) . ?
C74 C75 1.34(2) . ?
C74 H16 0.9500 . ?
C76 C75 1.403(15) . ?
C76 H17 0.9500 . ?
C80 C81 1.309(13) . ?
C80 H18 0.9500 . ?
C90 C91 1.431(17) . ?
C73 H20 0.9500 . ?
C92 C91 1.28(2) . ?
C92 C93 1.31(2) . ?
C92 H1 0.9500 . ?
C68 C69 1.21(2) . ?
C68 C67 1.44(3) . ?
C68 C67 1.44(3) 8_575 ?
C54 C56 1.452(16) . ?
C54 C55 1.454(16) . ?
C54 C57B 1.48(6) . ?
C54 C57A 1.52(2) . ?
C87 C86 1.352(17) . ?
C87 H4 0.9500 . ?
C86 C85 1.364(17) . ?
C86 H15 0.9500 . ?
C81 H23 0.9500 . ?
C96 H24A 0.9800 . ?
C96 H24B 0.9800 . ?
C96 H24C 0.9800 . ?
C93 C94 1.384(18) . ?
C93 H28 0.9500 . ?
C75 H29 0.9500 . ?
C91 H10 0.9500 . ?
C94 H30 0.9500 . ?
C38 H12A 0.9800 . ?
C38 H12B 0.9800 . ?
C38 H12C 0.9800 . ?
C85 H31 0.9500 . ?
C70 C70 1.03(3) 8_575 ?
C70 C69 1.48(2) . ?
C40 H38A 0.9800 . ?
C40 H38B 0.9800 . ?
C40 H38C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C8 H41A 0.9800 . ?
C8 H41B 0.9800 . ?
C8 H41C 0.9800 . ?
C30 H46A 0.9800 . ?
C30 H46B 0.9800 . ?
C30 H46C 0.9800 . ?
C10 H32A 0.9800 . ?
C10 H32B 0.9800 . ?
C10 H32C 0.9800 . ?
C20 H33A 0.9800 . ?
C20 H33B 0.9800 . ?
C20 H33C 0.9800 . ?
C39 H34A 0.9800 . ?
C39 H34B 0.9800 . ?
C39 H34C 0.9800 . ?
C46 H47A 0.9800 . ?
C46 H47B 0.9800 . ?
C46 H47C 0.9800 . ?
C66 C66 1.28(3) 8_575 ?
C66 C67 1.44(2) . ?
C66 C67 1.97(2) 8_575 ?
C18 H54A 0.9800 . ?
C18 H54B 0.9800 . ?
C18 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H65A 0.9800 . ?
C55 H65B 0.9800 . ?
C55 H65C 0.9800 . ?
C69 C70 1.48(2) 8_575 ?
C47 H68A 0.9800 . ?
C47 H68B 0.9800 . ?
C47 H68C 0.9800 . ?
C19 H69A 0.9800 . ?
C19 H69B 0.9800 . ?
C19 H69C 0.9800 . ?
C67 C67 1.40(4) 8_575 ?
C67 C66 1.97(2) 8_575 ?
C9 H72A 0.9800 . ?
C9 H72B 0.9800 . ?
C9 H72C 0.9800 . ?
C57A H74A 0.9800 . ?
C57A H74B 0.9800 . ?
C57A H74C 0.9800 . ?
C95 O38A 1.278(17) . ?

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
O5 Mn1 O24 90.26(15) . . ?
O5 Mn1 O2 83.67(13) . . ?
O24 Mn1 O2 172.20(14) . . ?
O5 Mn1 O22 94.05(15) . . ?
O24 Mn1 O22 77.53(13) . . ?
O2 Mn1 O22 97.96(13) . . ?
O5 Mn1 O21 160.59(12) . . ?
O24 Mn1 O21 105.44(15) . . ?
O2 Mn1 O21 81.52(12) . . ?
O22 Mn1 O21 100.35(14) . . ?
O5 Mn1 O1 83.52(12) . . ?
O24 Mn1 O1 92.59(13) . . ?
O2 Mn1 O1 91.59(13) . . ?
O22 Mn1 O1 169.84(12) . . ?
O21 Mn1 O1 84.42(12) . . ?
O5 Mn1 Mn2 126.10(9) . . ?
O24 Mn1 Mn2 139.56(12) . . ?
O2 Mn1 Mn2 44.46(8) . . ?
O22 Mn1 Mn2 82.31(9) . . ?
O21 Mn1 Mn2 44.65(8) . . ?
O1 Mn1 Mn2 107.11(9) . . ?
O5 Mn1 Mn4 124.39(9) . . ?
O24 Mn1 Mn4 81.31(10) . . ?
O2 Mn1 Mn4 106.16(9) . . ?
O22 Mn1 Mn4 135.95(12) . . ?
O21 Mn1 Mn4 49.51(8) . . ?
O1 Mn1 Mn4 42.66(8) . . ?
Mn2 Mn1 Mn4 89.69(3) . . ?
O25 Mn4 O29 97.33(13) . . ?
O25 Mn4 O11 92.95(13) . . ?
O29 Mn4 O11 113.90(14) . . ?
O25 Mn4 O1 95.48(13) . . ?
O29 Mn4 O1 155.33(13) . . ?
O11 Mn4 O1 86.30(13) . . ?
O25 Mn4 O4 173.96(14) . . ?
O29 Mn4 O4 79.77(13) . . ?
O11 Mn4 O4 83.48(13) . . ?
O1 Mn4 O4 89.17(13) . . ?
O25 Mn4 O21 100.05(12) . . ?
O29 Mn4 O21 76.37(12) . . ?
O11 Mn4 O21 162.37(13) . . ?
O1 Mn4 O21 80.69(12) . . ?
O4 Mn4 O21 84.48(12) . . ?
O25 Mn4 Mn3 133.59(10) . . ?
O29 Mn4 Mn3 47.32(9) . . ?
O11 Mn4 Mn3 125.93(9) . . ?
O1 Mn4 Mn3 109.76(9) . . ?
O4 Mn4 Mn3 47.30(9) . . ?
O21 Mn4 Mn3 49.80(8) . . ?
O25 Mn4 Mn1 81.01(9) . . ?
O29 Mn4 Mn1 117.37(10) . . ?
O11 Mn4 Mn1 128.72(10) . . ?
O1 Mn4 Mn1 44.48(8) . . ?
O4 Mn4 Mn1 105.03(10) . . ?
O21 Mn4 Mn1 43.51(8) . . ?
Mn3 Mn4 Mn1 90.39(3) . . ?
O31 Mn7 O31 92.4(2) . 8_575 ?
O31 Mn7 O37 94.61(17) . . ?
O31 Mn7 O37 94.61(17) 8_575 . ?
O31 Mn7 O34 90.76(13) . . ?
O31 Mn7 O34 90.76(13) 8_575 . ?
O37 Mn7 O34 172.2(2) . . ?
O31 Mn7 O25 165.09(13) . 8_575 ?
O31 Mn7 O25 101.48(13) 8_575 8_575 ?
O37 Mn7 O25 89.71(18) . 8_575 ?
O34 Mn7 O25 83.72(14) . 8_575 ?
O31 Mn7 O25 101.48(13) . . ?
O31 Mn7 O25 165.09(13) 8_575 . ?
O37 Mn7 O25 89.71(18) . . ?
O34 Mn7 O25 83.72(14) . . ?
O25 Mn7 O25 64.22(16) 8_575 . ?
O31 Mn7 P2 132.94(10) . . ?
O31 Mn7 P2 132.94(10) 8_575 . ?
O37 Mn7 P2 93.5(2) . . ?
O34 Mn7 P2 78.73(13) . . ?
O25 Mn7 P2 32.32(8) 8_575 . ?
O25 Mn7 P2 32.32(8) . . ?
O31 Mn7 Mn8 46.30(11) . . ?
O31 Mn7 Mn8 46.30(11) 8_575 . ?
O37 Mn7 Mn8 100.1(2) . . ?
O34 Mn7 Mn8 87.69(13) . . ?
O25 Mn7 Mn8 146.60(8) 8_575 . ?
O25 Mn7 Mn8 146.60(8) . . ?
P2 Mn7 Mn8 166.42(6) . . ?
O28 Mn6 O32 95.96(15) . . ?
O28 Mn6 O17 97.25(14) . . ?
O32 Mn6 O17 113.93(17) . . ?
O28 Mn6 O19 175.54(16) . . ?
O32 Mn6 O19 79.70(16) . . ?
O17 Mn6 O19 83.69(14) . . ?
O28 Mn6 O14 96.61(13) . . ?
O32 Mn6 O14 155.13(14) . . ?
O17 Mn6 O14 85.62(14) . . ?
O19 Mn6 O14 87.81(16) . . ?
O28 Mn6 O20 94.77(13) . . ?
O32 Mn6 O20 77.74(15) . . ?
O17 Mn6 O20 162.13(15) . . ?
O19 Mn6 O20 85.36(14) . . ?
O14 Mn6 O20 79.89(14) . . ?
O28 Mn6 Mn6 129.75(10) . 8_575 ?
O32 Mn6 Mn6 46.41(9) . 8_575 ?
O17 Mn6 Mn6 125.69(11) . 8_575 ?
O19 Mn6 Mn6 47.39(8) . 8_575 ?
O14 Mn6 Mn6 110.06(10) . 8_575 ?
O20 Mn6 Mn6 51.97(7) . 8_575 ?
O28 Mn6 Mn5 78.97(10) . . ?
O32 Mn6 Mn5 118.99(13) . . ?
O17 Mn6 Mn5 127.06(11) . . ?
O19 Mn6 Mn5 103.98(14) . . ?
O14 Mn6 Mn5 43.59(9) . . ?
O20 Mn6 Mn5 43.10(8) . . ?
Mn6 Mn6 Mn5 91.747(19) 8_575 . ?
O33 Mn9 O30 116.82(15) . . ?
O33 Mn9 O39 85.47(16) . . ?
O30 Mn9 O39 86.80(15) . . ?
O33 Mn9 O28 92.12(13) . . ?
O30 Mn9 O28 150.47(14) . . ?
O39 Mn9 O28 89.98(15) . . ?
O33 Mn9 O36 102.69(17) . . ?
O30 Mn9 O36 99.32(17) . . ?
O39 Mn9 O36 165.97(17) . . ?
O28 Mn9 O36 78.44(15) . . ?
O33 Mn9 O27 153.71(14) . . ?
O30 Mn9 O27 88.12(13) . . ?
O39 Mn9 O27 87.94(15) . . ?
O28 Mn9 O27 62.42(12) . . ?
O36 Mn9 O27 79.71(14) . . ?
O33 Mn9 P3 123.34(11) . . ?
O30 Mn9 P3 119.43(11) . . ?
O39 Mn9 P3 91.22(13) . . ?
O28 Mn9 P3 31.24(9) . . ?
O36 Mn9 P3 74.76(12) . . ?
O27 Mn9 P3 31.35(8) . . ?
O27 Mn3 O9 89.02(13) . . ?
O27 Mn3 O29 102.70(13) . . ?
O9 Mn3 O29 114.15(14) . . ?
O27 Mn3 O4 170.99(13) . . ?
O9 Mn3 O4 82.48(13) . . ?
O29 Mn3 O4 78.29(13) . . ?
O27 Mn3 O3 95.39(13) . . ?
O9 Mn3 O3 84.67(14) . . ?
O29 Mn3 O3 153.77(13) . . ?
O4 Mn3 O3 86.81(14) . . ?
O27 Mn3 O21 102.43(13) . . ?
O9 Mn3 O21 162.11(13) . . ?
O29 Mn3 O21 77.05(12) . . ?
O4 Mn3 O21 86.54(12) . . ?
O3 Mn3 O21 80.64(12) . . ?
O27 Mn3 Mn4 138.87(10) . . ?
O9 Mn3 Mn4 124.81(10) . . ?
O29 Mn3 Mn4 45.50(9) . . ?
O4 Mn3 Mn4 47.21(9) . . ?
O3 Mn3 Mn4 109.10(10) . . ?
O21 Mn3 Mn4 52.43(8) . . ?
O27 Mn3 Mn2 82.55(10) . . ?
O9 Mn3 Mn2 126.15(11) . . ?
O29 Mn3 Mn2 119.61(9) . . ?
O4 Mn3 Mn2 104.87(10) . . ?
O3 Mn3 Mn2 43.94(8) . . ?
O21 Mn3 Mn2 43.97(8) . . ?
Mn4 Mn3 Mn2 92.54(3) . . ?
O7 Mn2 O26 94.64(13) . . ?
O7 Mn2 O23 98.34(13) . . ?
O26 Mn2 O23 77.69(12) . . ?
O7 Mn2 O2 82.79(13) . . ?
O26 Mn2 O2 174.86(13) . . ?
O23 Mn2 O2 98.23(12) . . ?
O7 Mn2 O21 158.12(12) . . ?
O26 Mn2 O21 102.92(13) . . ?
O23 Mn2 O21 98.08(12) . . ?
O2 Mn2 O21 80.64(12) . . ?
O7 Mn2 O3 83.59(13) . . ?
O26 Mn2 O3 91.49(13) . . ?
O23 Mn2 O3 169.11(13) . . ?
O2 Mn2 O3 92.64(13) . . ?
O21 Mn2 O3 83.02(12) . . ?
O7 Mn2 Mn1 125.29(10) . . ?
O26 Mn2 Mn1 137.10(10) . . ?
O23 Mn2 Mn1 81.22(8) . . ?
O2 Mn2 Mn1 44.04(8) . . ?
O21 Mn2 Mn1 44.07(9) . . ?
O3 Mn2 Mn1 106.50(9) . . ?
O7 Mn2 Mn3 126.02(10) . . ?
O26 Mn2 Mn3 79.48(9) . . ?
O23 Mn2 Mn3 131.28(9) . . ?
O2 Mn2 Mn3 105.63(9) . . ?
O21 Mn2 Mn3 47.01(8) . . ?
O3 Mn2 Mn3 43.59(9) . . ?
Mn1 Mn2 Mn3 87.29(3) . . ?
O22 P1 O23 110.84(16) . 8_575 ?
O22 P1 O23 110.84(16) . . ?
O23 P1 O23 110.8(3) 8_575 . ?
O22 P1 C65 108.3(3) . . ?
O23 P1 C65 107.99(18) 8_575 . ?
O23 P1 C65 107.99(18) . . ?
O15 Mn5 O26 90.80(14) . . ?
O15 Mn5 O20 160.12(15) . . ?
O26 Mn5 O20 106.41(14) . . ?
O15 Mn5 O23 92.90(13) . . ?
O26 Mn5 O23 77.13(12) . . ?
O20 Mn5 O23 100.47(14) . . ?
O15 Mn5 O13 83.29(14) . . ?
O26 Mn5 O13 172.10(15) . . ?
O20 Mn5 O13 80.37(14) . . ?
O23 Mn5 O13 97.86(15) . . ?
O15 Mn5 O14 84.45(13) . . ?
O26 Mn5 O14 93.23(13) . . ?
O20 Mn5 O14 84.71(14) . . ?
O23 Mn5 O14 169.99(13) . . ?
O13 Mn5 O14 91.43(16) . . ?
O15 Mn5 Mn5 125.26(10) . 8_575 ?
O26 Mn5 Mn5 139.15(9) . 8_575 ?
O20 Mn5 Mn5 43.87(9) . 8_575 ?
O23 Mn5 Mn5 82.05(8) . 8_575 ?
O13 Mn5 Mn5 44.37(9) . 8_575 ?
O14 Mn5 Mn5 107.37(10) . 8_575 ?
O15 Mn5 Mn6 126.68(10) . . ?
O26 Mn5 Mn6 83.00(9) . . ?
O20 Mn5 Mn6 48.59(10) . . ?
O23 Mn5 Mn6 135.86(9) . . ?
O13 Mn5 Mn6 104.74(13) . . ?
O14 Mn5 Mn6 43.53(9) . . ?
Mn5 Mn5 Mn6 88.253(19) 8_575 . ?
O24 P2 O25 111.78(16) . . ?
O24 P2 O25 111.78(16) . 8_575 ?
O25 P2 O25 105.3(3) . 8_575 ?
O24 P2 C71 107.5(3) . . ?
O25 P2 C71 110.24(19) . . ?
O25 P2 C71 110.2(2) 8_575 . ?
O24 P2 Mn7 119.66(19) . . ?
O25 P2 Mn7 53.08(13) . . ?
O25 P2 Mn7 53.08(13) 8_575 . ?
C71 P2 Mn7 132.8(3) . . ?
O8 S2 O7 116.0(2) . . ?
O8 S2 C22 107.4(2) . . ?
O7 S2 C22 109.7(2) . . ?
O8 S2 C16 107.3(2) . . ?
O7 S2 C16 109.9(2) . . ?
C22 S2 C16 106.0(2) . . ?
O6 S1 O5 115.5(2) . . ?
O6 S1 C6 107.6(2) . . ?
O5 S1 C6 110.5(2) . . ?
O6 S1 C12 108.2(2) . . ?
O5 S1 C12 109.8(2) . . ?
C6 S1 C12 104.6(2) . . ?
O12 S4 O11 115.6(2) . . ?
O12 S4 C36 107.7(2) . . ?
O11 S4 C36 109.0(2) . . ?
O12 S4 C2 107.8(2) . . ?
O11 S4 C2 109.4(2) . . ?
C36 S4 C2 107.0(2) . . ?
O33 P5 O33 113.8(3) . 8_575 ?
O33 P5 O32 111.27(18) . . ?
O33 P5 O32 111.27(18) 8_575 . ?
O33 P5 C89 107.1(2) . . ?
O33 P5 C89 107.1(2) 8_575 . ?
O32 P5 C89 105.8(3) . . ?
O9 S3 O10 115.5(2) . . ?
O9 S3 C26 111.5(2) . . ?
O10 S3 C26 107.6(2) . . ?
O9 S3 C32 109.5(2) . . ?
O10 S3 C32 107.6(2) . . ?
C26 S3 C32 104.4(3) . . ?
O30 P4 O29 110.7(2) . . ?
O30 P4 O31 112.3(2) . . ?
O29 P4 O31 112.6(2) . . ?
O30 P4 C83 110.2(2) . . ?
O29 P4 C83 105.5(2) . . ?
O31 P4 C83 105.3(2) . . ?
O27 P3 O28 105.04(19) . . ?
O27 P3 O26 111.66(19) . . ?
O28 P3 O26 112.75(19) . . ?
O27 P3 C77 113.6(2) . . ?
O28 P3 C77 106.2(2) . . ?
O26 P3 C77 107.6(2) . . ?
O27 P3 Mn9 54.94(13) . . ?
O28 P3 Mn9 50.47(13) . . ?
O26 P3 Mn9 123.15(14) . . ?
C77 P3 Mn9 128.88(18) . . ?
O18 S6 O17 115.8(3) . . ?
O18 S6 C53 107.4(3) . . ?
O17 S6 C53 111.1(2) . . ?
O18 S6 C59 107.9(3) . . ?
O17 S6 C59 108.8(2) . . ?
C53 S6 C59 105.2(3) . . ?
O36 P6 O36 114.4(5) 8_575 . ?
O36 P6 O34 109.7(2) 8_575 . ?
O36 P6 O34 109.7(2) . . ?
O36 P6 O35 106.0(2) 8_575 . ?
O36 P6 O35 106.0(2) . . ?
O34 P6 O35 111.0(3) . . ?
O16 S5 O15 116.1(2) . . ?
O16 S5 C42 107.6(3) . . ?
O15 S5 C42 109.4(2) . . ?
O16 S5 C49 108.0(3) . . ?
O15 S5 C49 109.8(2) . . ?
C42 S5 C49 105.4(3) . . ?
P2 O24 Mn1 128.73(10) . 8_575 ?
P2 O24 Mn1 128.73(10) . . ?
Mn1 O24 Mn1 100.99(18) 8_575 . ?
C11 O2 Mn1 133.9(3) . . ?
C11 O2 Mn2 134.5(3) . . ?
Mn1 O2 Mn2 91.50(12) . . ?
P1 O22 Mn1 129.96(9) . . ?
P1 O22 Mn1 129.96(9) . 8_575 ?
Mn1 O22 Mn1 99.52(17) . 8_575 ?
C41 O13 Mn5 134.32(9) . . ?
C41 O13 Mn5 134.32(9) . 8_575 ?
Mn5 O13 Mn5 91.26(18) . 8_575 ?
S1 O5 Mn1 124.1(2) . . ?
S4 O11 Mn4 122.6(2) . . ?
Mn1 O21 Mn2 91.28(12) . . ?
Mn1 O21 Mn3 150.49(16) . . ?
Mn2 O21 Mn3 89.02(11) . . ?
Mn1 O21 Mn4 86.98(11) . . ?
Mn2 O21 Mn4 148.64(15) . . ?
Mn3 O21 Mn4 77.76(10) . . ?
S3 O9 Mn3 123.3(2) . . ?
C1 O1 Mn4 132.5(3) . . ?
C1 O1 Mn1 134.6(3) . . ?
Mn4 O1 Mn1 92.86(12) . . ?
Mn5 O20 Mn5 92.26(18) 8_575 . ?
Mn5 O20 Mn6 149.2(2) 8_575 . ?
Mn5 O20 Mn6 88.31(6) . . ?
Mn5 O20 Mn6 88.31(6) 8_575 8_575 ?
Mn5 O20 Mn6 149.2(2) . 8_575 ?
Mn6 O20 Mn6 76.07(14) . 8_575 ?
P2 O25 Mn4 131.7(2) . . ?
P2 O25 Mn7 94.60(16) . . ?
Mn4 O25 Mn7 122.08(15) . . ?
C21 O3 Mn3 133.4(3) . . ?
C21 O3 Mn2 134.1(3) . . ?
Mn3 O3 Mn2 92.47(12) . . ?
S2 O7 Mn2 123.9(2) . . ?
P1 O23 Mn2 130.98(18) . . ?
P1 O23 Mn5 130.08(18) . . ?
Mn2 O23 Mn5 98.85(12) . . ?
P3 O27 Mn3 131.7(2) . . ?
P3 O27 Mn9 93.71(16) . . ?
Mn3 O27 Mn9 119.59(15) . . ?
P5 O32 Mn6 136.41(9) . 8_575 ?
P5 O32 Mn6 136.40(9) . . ?
Mn6 O32 Mn6 87.18(18) 8_575 . ?
P3 O28 Mn6 130.3(2) . . ?
P3 O28 Mn9 98.29(16) . . ?
Mn6 O28 Mn9 127.18(16) . . ?
O2 C11 C16 123.9(4) . . ?
O2 C11 C12 123.7(4) . . ?
C16 C11 C12 112.4(4) . . ?
O4 C31 C36 123.7(4) . . ?
O4 C31 C32 122.8(4) . . ?
C36 C31 C32 113.5(4) . . ?
C31 O4 Mn4 134.0(3) . . ?
C31 O4 Mn3 135.9(3) . . ?
Mn4 O4 Mn3 85.49(12) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 S2 113.9(4) . . ?
C21 C22 S2 123.9(4) . . ?
O14 C48 C49 123.6(4) . . ?
O14 C48 C53 122.9(5) . . ?
C49 C48 C53 113.5(4) . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C6 122.7(4) . . ?
C2 C1 C6 113.1(4) . . ?
C58 O19 Mn6 134.57(17) . . ?
C58 O19 Mn6 134.57(17) . 8_575 ?
Mn6 O19 Mn6 85.21(17) . 8_575 ?
C48 O14 Mn6 133.3(3) . . ?
C48 O14 Mn5 133.8(3) . . ?
Mn6 O14 Mn5 92.88(12) . . ?
P6 O34 Mn7 124.9(3) . . ?
S5 O15 Mn5 124.1(2) . . ?
P4 O31 Mn7 132.9(2) . . ?
P4 O31 Mn8 125.0(2) . . ?
Mn7 O31 Mn8 91.96(14) . . ?
C15 C16 C11 123.3(4) . . ?
C15 C16 S2 113.9(4) . . ?
C11 C16 S2 122.7(4) . . ?
C94 C89 C90 116.5(10) . . ?
C94 C89 P5 123.8(8) . . ?
C90 C89 P5 119.7(7) . . ?
S6 O17 Mn6 122.7(2) . . ?
P3 O26 Mn2 132.1(2) . . ?
P3 O26 Mn5 124.69(19) . . ?
Mn2 O26 Mn5 100.73(13) . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 S1 113.1(4) . . ?
C11 C12 S1 123.4(4) . . ?
P4 O29 Mn4 141.6(2) . . ?
P4 O29 Mn3 131.2(2) . . ?
Mn4 O29 Mn3 87.18(13) . . ?
C66 C65 C66 55.0(13) 8_575 . ?
C66 C65 C70 98.1(9) 8_575 8_575 ?
C66 C65 C70 118.8(10) . 8_575 ?
C66 C65 C70 118.8(10) 8_575 . ?
C66 C65 C70 98.1(9) . . ?
C70 C65 C70 43.3(11) 8_575 . ?
C66 C65 P1 120.8(7) 8_575 . ?
C66 C65 P1 120.8(7) . . ?
C70 C65 P1 119.9(7) 8_575 . ?
C70 C65 P1 119.9(7) . . ?
C43 C42 C41 121.8(6) . . ?
C43 C42 S5 114.5(4) . . ?
C41 C42 S5 123.7(4) . . ?
C35 C36 C31 122.3(5) . . ?
C35 C36 S4 116.0(4) . . ?
C31 C36 S4 121.7(4) . . ?
O19 C58 C59 122.7(3) . . ?
O19 C58 C59 122.7(3) . 8_575 ?
C59 C58 C59 114.5(6) . 8_575 ?
C96 O39 Mn9 125.3(5) . . ?
O3 C21 C22 123.2(4) . . ?
O3 C21 C26 123.5(5) . . ?
C22 C21 C26 113.3(4) . . ?
C33 C32 C31 122.4(5) . . ?
C33 C32 S3 115.9(4) . . ?
C31 C32 S3 121.5(4) . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 S4 112.9(4) . . ?
C1 C2 S4 124.8(4) . . ?
C76 C71 C72 119.3(8) . . ?
C76 C71 P2 121.2(6) . . ?
C72 C71 P2 119.5(7) . . ?
O13 C41 C42 122.7(3) . 8_575 ?
O13 C41 C42 122.7(3) . . ?
C42 C41 C42 114.5(7) 8_575 . ?
P5 O33 Mn9 135.8(2) . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 S3 113.7(4) . . ?
C21 C26 S3 124.4(4) . . ?
P4 O30 Mn9 133.1(2) . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 H57 118.9 . . ?
C16 C15 H57 118.9 . . ?
C53 C52 C51 123.2(5) . . ?
C53 C52 H58 118.4 . . ?
C51 C52 H58 118.4 . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 H59 118.3 . . ?
C6 C5 H59 118.3 . . ?
C50 C49 C48 123.4(5) . . ?
C50 C49 S5 112.8(4) . . ?
C48 C49 S5 123.7(4) . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 S1 114.3(4) . . ?
C1 C6 S1 123.2(4) . . ?
C24 C25 C26 123.1(5) . . ?
C24 C25 H62 118.5 . . ?
C26 C25 H62 118.5 . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H63 118.7 . . ?
C12 C13 H63 118.7 . . ?
C24 C23 C22 123.8(6) . . ?
C24 C23 H64 118.1 . . ?
C22 C23 H64 118.1 . . ?
C79 C78 C77 122.0(7) . . ?
C79 C78 H66 119.0 . . ?
C77 C78 H66 119.0 . . ?
C43 C44 C43 116.6(7) . 8_575 ?
C43 C44 C45 121.7(4) . . ?
C43 C44 C45 121.7(4) 8_575 . ?
C64 C62 C64 110.2(14) . 8_575 ?
C64 C62 C61 113.3(9) . . ?
C64 C62 C61 113.3(9) 8_575 . ?
C64 C62 C63 104.8(13) . . ?
C64 C62 C63 104.8(13) 8_575 . ?
C61 C62 C63 110(2) . . ?
C13 C14 C15 116.0(5) . . ?
C13 C14 C17 122.1(5) . . ?
C15 C14 C17 122.0(5) . . ?
C82 C77 C78 118.1(6) . . ?
C82 C77 P3 121.5(5) . . ?
C78 C77 P3 119.8(4) . . ?
C8 C7 C10 120.3(11) . . ?
C8 C7 C4 113.5(10) . . ?
C10 C7 C4 113.6(8) . . ?
C8 C7 C9 91.2(10) . . ?
C10 C7 C9 107.2(11) . . ?
C4 C7 C9 107.5(9) . . ?
C61 C60 C59 122.9(6) . . ?
C61 C60 H82 118.6 . . ?
C59 C60 H82 118.6 . . ?
C5 C4 C3 116.0(5) . . ?
C5 C4 C7 123.3(5) . . ?
C3 C4 C7 120.7(5) . . ?
C33 C34 C35 116.7(5) . . ?
C33 C34 C37 120.5(5) . . ?
C35 C34 C37 122.8(5) . . ?
C60 C61 C60 116.1(7) . 8_575 ?
C60 C61 C62 121.9(4) . . ?
C60 C61 C62 121.9(4) 8_575 . ?
C52 C53 C48 122.0(5) . . ?
C52 C53 S6 113.2(4) . . ?
C48 C53 S6 124.6(4) . . ?
C44 C43 C42 122.7(6) . . ?
C44 C43 H88 118.7 . . ?
C42 C43 H88 118.7 . . ?
C36 C35 C34 122.7(5) . . ?
C36 C35 H89 118.6 . . ?
C34 C35 H89 118.6 . . ?
C30 C27 C28 118.4(11) . . ?
C30 C27 C24 112.6(8) . . ?
C28 C27 C24 112.6(8) . . ?
C30 C27 C29 99.5(10) . . ?
C28 C27 C29 105.6(10) . . ?
C24 C27 C29 106.3(9) . . ?
C40 C37 C39 107.0(11) . . ?
C40 C37 C38 111.2(10) . . ?
C39 C37 C38 108.3(10) . . ?
C40 C37 C34 114.4(6) . . ?
C39 C37 C34 107.0(7) . . ?
C38 C37 C34 108.6(7) . . ?
C4 C3 C2 122.8(5) . . ?
C4 C3 H93 118.6 . . ?
C2 C3 H93 118.6 . . ?
C51 C50 C49 121.7(6) . . ?
C51 C50 H102 119.1 . . ?
C49 C50 H102 119.1 . . ?
C60 C59 C58 121.6(6) . . ?
C60 C59 S6 115.9(5) . . ?
C58 C59 S6 122.4(4) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H109 119.0 . . ?
C32 C33 H109 119.0 . . ?
C20 C17 C18 119.7(10) . . ?
C20 C17 C19 94.8(10) . . ?
C18 C17 C19 103.9(12) . . ?
C20 C17 C14 115.0(7) . . ?
C18 C17 C14 111.4(7) . . ?
C19 C17 C14 109.5(8) . . ?
C27 C28 H14A 109.5 . . ?
C27 C28 H14B 109.5 . . ?
H14A C28 H14B 109.5 . . ?
C27 C28 H14C 109.5 . . ?
H14A C28 H14C 109.5 . . ?
H14B C28 H14C 109.5 . . ?
C27 C29 H14D 109.5 . . ?
C27 C29 H14E 109.5 . . ?
H14D C29 H14E 109.5 . . ?
C27 C29 H14F 109.5 . . ?
H14D C29 H14F 109.5 . . ?
H14E C29 H14F 109.5 . . ?
C23 C24 C25 116.0(5) . . ?
C23 C24 C27 123.7(6) . . ?
C25 C24 C27 120.2(6) . . ?
O38B Mn8 O38B 54.8(7) 8_575 . ?
O38B Mn8 O35 82.1(3) 8_575 . ?
O38B Mn8 O35 82.1(3) . . ?
O38B Mn8 O38A 82.8(5) 8_575 . ?
O38B Mn8 O38A 30.4(4) . . ?
O35 Mn8 O38A 97.5(4) . . ?
O38B Mn8 O38A 30.4(4) 8_575 8_575 ?
O38B Mn8 O38A 82.8(5) . 8_575 ?
O35 Mn8 O38A 97.5(4) . 8_575 ?
O38A Mn8 O38A 106.5(6) . 8_575 ?
O38B Mn8 O31 107.8(3) 8_575 8_575 ?
O38B Mn8 O31 156.5(3) . 8_575 ?
O35 Mn8 O31 79.61(15) . 8_575 ?
O38A Mn8 O31 168.4(3) . 8_575 ?
O38A Mn8 O31 85.1(3) 8_575 8_575 ?
O38B Mn8 O31 156.5(3) 8_575 . ?
O38B Mn8 O31 107.8(3) . . ?
O35 Mn8 O31 79.61(15) . . ?
O38A Mn8 O31 85.1(3) . . ?
O38A Mn8 O31 168.4(3) 8_575 . ?
O31 Mn8 O31 83.32(18) 8_575 . ?
O38B Mn8 Cl1 102.3(3) 8_575 . ?
O38B Mn8 Cl1 102.3(3) . . ?
O35 Mn8 Cl1 175.0(2) . . ?
O38A Mn8 Cl1 85.4(4) . . ?
O38A Mn8 Cl1 85.4(4) 8_575 . ?
O31 Mn8 Cl1 96.71(13) 8_575 . ?
O31 Mn8 Cl1 96.71(13) . . ?
O38B Mn8 Mn7 143.1(3) 8_575 . ?
O38B Mn8 Mn7 143.1(3) . . ?
O35 Mn8 Mn7 73.12(17) . . ?
O38A Mn8 Mn7 126.6(3) . . ?
O38A Mn8 Mn7 126.6(3) 8_575 . ?
O31 Mn8 Mn7 41.74(9) 8_575 . ?
O31 Mn8 Mn7 41.74(9) . . ?
Cl1 Mn8 Mn7 101.90(12) . . ?
P6 O36 Mn9 116.7(3) . . ?
P6 O35 Mn8 143.3(4) . . ?
C84 C83 C88 118.8(6) . . ?
C84 C83 P4 120.9(6) . . ?
C88 C83 P4 120.3(5) . . ?
C87 C88 C83 120.3(8) . . ?
C87 C88 H6 119.9 . . ?
C83 C88 H6 119.9 . . ?
C50 C51 C52 116.1(5) . . ?
C50 C51 C54 120.3(6) . . ?
C52 C51 C54 123.5(6) . . ?
C77 C82 C81 117.5(8) . . ?
C77 C82 H8 121.2 . . ?
C81 C82 H8 121.2 . . ?
C71 C72 C73 119.3(12) . . ?
C71 C72 H9 120.3 . . ?
C73 C72 H9 120.3 . . ?
C80 C79 C78 119.3(8) . . ?
C80 C79 H11 120.4 . . ?
C78 C79 H11 120.4 . . ?
C46 C45 C47 106.6(11) . 8_575 ?
C46 C45 C47 106.6(11) . . ?
C47 C45 C47 114.3(18) 8_575 . ?
C46 C45 C44 106.1(11) . . ?
C47 C45 C44 111.3(7) 8_575 . ?
C47 C45 C44 111.3(7) . . ?
C83 C84 C85 119.8(9) . . ?
C83 C84 H14 120.1 . . ?
C85 C84 H14 120.1 . . ?
O38A O38B C95 55.1(9) . . ?
O38A O38B Mn8 78.6(8) . . ?
C95 O38B Mn8 127.2(9) . . ?
C73 C74 C75 119.8(11) . . ?
C73 C74 H16 120.1 . . ?
C75 C74 H16 120.1 . . ?
C71 C76 C75 119.7(11) . . ?
C71 C76 H17 120.1 . . ?
C75 C76 H17 120.1 . . ?
C81 C80 C79 120.1(8) . . ?
C81 C80 H18 120.0 . . ?
C79 C80 H18 120.0 . . ?
C91 C90 C89 115.8(14) . . ?
C74 C73 C72 121.2(12) . . ?
C74 C73 H20 119.4 . . ?
C72 C73 H20 119.4 . . ?
C91 C92 C93 118.9(13) . . ?
C91 C92 H1 120.6 . . ?
C93 C92 H1 120.6 . . ?
C69 C68 C67 112.8(13) . . ?
C69 C68 C67 112.8(13) . 8_575 ?
C67 C68 C67 58(2) . 8_575 ?
C56 C54 C55 112.6(12) . . ?
C56 C54 C57B 58(3) . . ?
C55 C54 C57B 134(3) . . ?
C56 C54 C57A 105.9(11) . . ?
C55 C54 C57A 104.7(13) . . ?
C57B C54 C57A 50(2) . . ?
C56 C54 C51 112.2(9) . . ?
C55 C54 C51 112.4(8) . . ?
C57B C54 C51 112(2) . . ?
C57A C54 C51 108.4(10) . . ?
C86 C87 C88 120.0(10) . . ?
C86 C87 H4 120.0 . . ?
C88 C87 H4 120.0 . . ?
C87 C86 C85 121.5(9) . . ?
C87 C86 H15 119.2 . . ?
C85 C86 H15 119.2 . . ?
C80 C81 C82 122.5(9) . . ?
C80 C81 H23 118.8 . . ?
C82 C81 H23 118.8 . . ?
O39 C96 H24A 109.5 . . ?
O39 C96 H24B 109.5 . . ?
H24A C96 H24B 109.5 . . ?
O39 C96 H24C 109.5 . . ?
H24A C96 H24C 109.5 . . ?
H24B C96 H24C 109.5 . . ?
C92 C93 C94 121.7(16) . . ?
C92 C93 H28 119.2 . . ?
C94 C93 H28 119.2 . . ?
C74 C75 C76 120.6(13) . . ?
C74 C75 H29 119.7 . . ?
C76 C75 H29 119.7 . . ?
C92 C91 C90 124.5(16) . . ?
C92 C91 H10 117.7 . . ?
C90 C91 H10 117.7 . . ?
C89 C94 C93 122.5(14) . . ?
C89 C94 H30 118.7 . . ?
C93 C94 H30 118.7 . . ?
C37 C38 H12A 109.5 . . ?
C37 C38 H12B 109.5 . . ?
H12A C38 H12B 109.5 . . ?
C37 C38 H12C 109.5 . . ?
H12A C38 H12C 109.5 . . ?
H12B C38 H12C 109.5 . . ?
C86 C85 C84 119.4(10) . . ?
C86 C85 H31 120.3 . . ?
C84 C85 H31 120.3 . . ?
C70 C70 C65 68.4(5) 8_575 . ?
C70 C70 C69 69.7(5) 8_575 . ?
C65 C70 C69 114.0(11) . . ?
C37 C40 H38A 109.5 . . ?
C37 C40 H38B 109.5 . . ?
H38A C40 H38B 109.5 . . ?
C37 C40 H38C 109.5 . . ?
H38A C40 H38C 109.5 . . ?
H38B C40 H38C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C7 C8 H41A 109.5 . . ?
C7 C8 H41B 109.5 . . ?
H41A C8 H41B 109.5 . . ?
C7 C8 H41C 109.5 . . ?
H41A C8 H41C 109.5 . . ?
H41B C8 H41C 109.5 . . ?
C27 C30 H46A 109.5 . . ?
C27 C30 H46B 109.5 . . ?
H46A C30 H46B 109.5 . . ?
C27 C30 H46C 109.5 . . ?
H46A C30 H46C 109.5 . . ?
H46B C30 H46C 109.5 . . ?
C7 C10 H32A 109.5 . . ?
C7 C10 H32B 109.5 . . ?
H32A C10 H32B 109.5 . . ?
C7 C10 H32C 109.5 . . ?
H32A C10 H32C 109.5 . . ?
H32B C10 H32C 109.5 . . ?
C17 C20 H33A 109.5 . . ?
C17 C20 H33B 109.5 . . ?
H33A C20 H33B 109.5 . . ?
C17 C20 H33C 109.5 . . ?
H33A C20 H33C 109.5 . . ?
H33B C20 H33C 109.5 . . ?
C37 C39 H34A 109.5 . . ?
C37 C39 H34B 109.5 . . ?
H34A C39 H34B 109.5 . . ?
C37 C39 H34C 109.5 . . ?
H34A C39 H34C 109.5 . . ?
H34B C39 H34C 109.5 . . ?
C45 C46 H47A 109.5 . . ?
C45 C46 H47B 109.5 . . ?
H47A C46 H47B 109.5 . . ?
C45 C46 H47C 109.5 . . ?
H47A C46 H47C 109.5 . . ?
H47B C46 H47C 109.5 . . ?
C66 C66 C65 62.5(7) 8_575 . ?
C66 C66 C67 92.5(10) 8_575 . ?
C65 C66 C67 118.1(14) . . ?
C66 C66 C67 47.2(7) 8_575 8_575 ?
C65 C66 C67 90.9(10) . 8_575 ?
C67 C66 C67 45.3(14) . 8_575 ?
C17 C18 H54A 109.5 . . ?
C17 C18 H54B 109.5 . . ?
H54A C18 H54B 109.5 . . ?
C17 C18 H54C 109.5 . . ?
H54A C18 H54C 109.5 . . ?
H54B C18 H54C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H65A 109.5 . . ?
C54 C55 H65B 109.5 . . ?
H65A C55 H65B 109.5 . . ?
C54 C55 H65C 109.5 . . ?
H65A C55 H65C 109.5 . . ?
H65B C55 H65C 109.5 . . ?
C68 C69 C70 117.1(15) . . ?
C68 C69 C70 117.1(15) . 8_575 ?
C70 C69 C70 40.7(10) . 8_575 ?
C45 C47 H68A 109.5 . . ?
C45 C47 H68B 109.5 . . ?
H68A C47 H68B 109.5 . . ?
C45 C47 H68C 109.5 . . ?
H68A C47 H68C 109.5 . . ?
H68B C47 H68C 109.5 . . ?
C17 C19 H69A 109.5 . . ?
C17 C19 H69B 109.5 . . ?
H69A C19 H69B 109.5 . . ?
C17 C19 H69C 109.5 . . ?
H69A C19 H69C 109.5 . . ?
H69B C19 H69C 109.5 . . ?
C67 C67 C66 87.5(10) 8_575 . ?
C67 C67 C68 61.0(10) 8_575 . ?
C66 C67 C68 117.8(15) . . ?
C67 C67 C66 47.2(7) 8_575 8_575 ?
C66 C67 C66 40.4(10) . 8_575 ?
C68 C67 C66 91.6(11) . 8_575 ?
C7 C9 H72A 109.5 . . ?
C7 C9 H72B 109.5 . . ?
H72A C9 H72B 109.5 . . ?
C7 C9 H72C 109.5 . . ?
H72A C9 H72C 109.5 . . ?
H72B C9 H72C 109.5 . . ?
C54 C57A H74A 109.5 . . ?
C54 C57A H74B 109.5 . . ?
H74A C57A H74B 109.5 . . ?
C54 C57A H74C 109.5 . . ?
H74A C57A H74C 109.5 . . ?
H74B C57A H74C 109.5 . . ?
O38A C95 O38B 48.3(9) . . ?
O38B O38A C95 76.6(11) . . ?
O38B O38A Mn8 71.0(9) . . ?
C95 O38A Mn8 138.1(12) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.109
