# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_Compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H131 N2 O47.5 Cd3'
_chemical_formula_sum            'C102 H131 Cd3 N2 O47.50'
_chemical_formula_weight         2482.35

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 21 2'
_symmetry_space_group_name_hall  'P 4ab 2ab'

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

_cell_length_a                   22.9973(4)
_cell_length_b                   22.9973(4)
_cell_length_c                   22.5955(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11950.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6889
_cell_measurement_theta_min      2.7952
_cell_measurement_theta_max      29.2713

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5124
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54200
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         29.34
_reflns_number_total             14377
_reflns_number_gt                7089
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.
;

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.64(5)
_refine_ls_number_reflns         14377
_refine_ls_number_parameters     708
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.3376
_refine_ls_wR_factor_gt          0.2694
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.028
_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
Cd1 Cd 0.26450(4) 0.11377(5) 0.38492(4) 0.0854(4) Uani 1 1 d . . .
Cd2 Cd 0.16790(11) 0.16790(11) 0.5000 0.0924(7) Uani 0.60 2 d SP . .
Cd2' Cd 0.2075(2) 0.2075(2) 0.5000 0.1145(15) Uani 0.40 2 d SP . .
C1 C 0.2947(4) 0.0743(5) 0.2727(5) 0.065(3) Uani 1 1 d . . .
C2 C 0.3051(4) 0.0627(4) 0.2108(4) 0.048(2) Uani 1 1 d . . .
H2A H 0.3242 0.0967 0.1945 0.057 Uiso 1 1 calc R . .
H2B H 0.2674 0.0598 0.1917 0.057 Uiso 1 1 calc R . .
C3 C 0.3410(3) 0.0089(4) 0.1915(3) 0.0418(17) Uani 1 1 d . . .
H3A H 0.3800 0.0118 0.2074 0.050 Uiso 1 1 calc R . .
H3B H 0.3232 -0.0261 0.2073 0.050 Uiso 1 1 calc R . .
C4 C 0.3438(3) 0.0048(3) 0.1247(3) 0.0338(15) Uani 1 1 d . . .
H4 H 0.3034 0.0058 0.1108 0.041 Uiso 1 1 calc R . .
C5 C 0.3149(3) 0.0054(4) -0.0158(3) 0.0434(18) Uani 1 1 d . . .
H5A H 0.3550 0.0033 -0.0290 0.052 Uiso 1 1 calc R . .
H5B H 0.2903 0.0057 -0.0507 0.052 Uiso 1 1 calc R . .
C6 C 0.4237(3) 0.0838(3) 0.1242(3) 0.0290(14) Uani 1 1 d . . .
H6 H 0.4372 0.0692 0.1600 0.035 Uiso 1 1 calc R . .
C7 C 0.3739(3) 0.0575(3) 0.0969(3) 0.0348(16) Uani 1 1 d . . .
C8 C 0.3552(3) 0.0799(3) 0.0451(3) 0.0348(16) Uani 1 1 d . . .
C9 C 0.3805(3) 0.1275(3) 0.0175(3) 0.0395(17) Uani 1 1 d . . .
C10 C 0.3579(4) 0.1526(4) -0.0388(5) 0.060(2) Uani 1 1 d . . .
H10A H 0.3816 0.1852 -0.0502 0.090 Uiso 1 1 calc R . .
H10B H 0.3185 0.1653 -0.0332 0.090 Uiso 1 1 calc R . .
H10C H 0.3591 0.1236 -0.0694 0.090 Uiso 1 1 calc R . .
C11 C 0.4517(3) 0.1300(3) 0.0986(3) 0.0343(16) Uani 1 1 d . . .
C12 C 0.4297(4) 0.1503(3) 0.0460(4) 0.0405(18) Uani 1 1 d . . .
C13 C 0.1295(5) 0.1736(5) 0.3857(6) 0.073(3) Uani 1 1 d . . .
C14 C 0.1206(5) 0.1712(5) 0.3223(5) 0.075(3) Uani 1 1 d . . .
H14A H 0.1480 0.1436 0.3058 0.091 Uiso 1 1 calc R . .
H14B H 0.1298 0.2091 0.3059 0.091 Uiso 1 1 calc R . .
C15 C 0.0583(4) 0.1540(4) 0.3014(4) 0.050(2) Uani 1 1 d . . .
H15A H 0.0481 0.1165 0.3181 0.060 Uiso 1 1 calc R . .
H15B H 0.0306 0.1824 0.3158 0.060 Uiso 1 1 calc R . .
C16 C 0.0545(4) 0.1507(3) 0.2351(4) 0.0449(19) Uani 1 1 d . . .
H16 H 0.0685 0.1881 0.2199 0.054 Uiso 1 1 calc R . .
C17 C 0.0627(4) 0.1770(4) 0.0940(5) 0.055(2) Uani 1 1 d . . .
H17A H 0.0719 0.2010 0.0600 0.065 Uiso 1 1 calc R . .
H17B H 0.0483 0.1400 0.0795 0.065 Uiso 1 1 calc R . .
C18 C 0.1185(3) 0.1126(4) 0.1550(4) 0.0411(17) Uani 1 1 d . . .
C19 C 0.0935(3) 0.1036(3) 0.2080(4) 0.046(2) Uani 1 1 d . . .
C20 C 0.0998(3) 0.0484(3) 0.2357(4) 0.0375(16) Uani 1 1 d . . .
H20 H 0.0806 0.0409 0.2711 0.045 Uiso 1 1 calc R . .
C21 C 0.1344(3) 0.0060(3) 0.2103(4) 0.0424(18) Uani 1 1 d . . .
C22 C 0.1614(3) 0.0185(4) 0.1561(4) 0.0441(19) Uani 1 1 d . . .
C23 C 0.1529(3) 0.0714(4) 0.1269(4) 0.0438(19) Uani 1 1 d . . .
C24 C 0.1794(4) 0.0808(6) 0.0674(5) 0.074(3) Uani 1 1 d . . .
H24A H 0.2011 0.0470 0.0561 0.111 Uiso 1 1 calc R . .
H24B H 0.2049 0.1139 0.0688 0.111 Uiso 1 1 calc R . .
H24C H 0.1492 0.0878 0.0389 0.111 Uiso 1 1 calc R . .
C25 C 0.1767(4) -0.0675(4) 0.0989(4) 0.054(2) Uani 1 1 d . . .
H25A H 0.1400 -0.0559 0.0813 0.065 Uiso 1 1 calc R . .
H25B H 0.2034 -0.0771 0.0671 0.065 Uiso 1 1 calc R . .
C26 C -0.0204(3) 0.1663(3) 0.1558(4) 0.0394(17) Uani 1 1 d . . .
C27 C -0.0058(3) 0.1421(3) 0.2102(4) 0.0393(17) Uani 1 1 d . . .
C28 C -0.0466(4) 0.1061(3) 0.2356(4) 0.0446(19) Uani 1 1 d . . .
H28 H -0.0369 0.0882 0.2712 0.053 Uiso 1 1 calc R . .
C29 C -0.1001(3) 0.0946(3) 0.2123(4) 0.0424(18) Uani 1 1 d . . .
C30 C -0.1126(4) 0.1229(3) 0.1593(4) 0.0455(19) Uani 1 1 d . . .
C31 C -0.0741(4) 0.1580(3) 0.1300(4) 0.0445(19) Uani 1 1 d . . .
C32 C -0.0904(5) 0.1862(4) 0.0719(5) 0.063(3) Uani 1 1 d . . .
H32A H -0.1291 0.1749 0.0611 0.095 Uiso 1 1 calc R . .
H32B H -0.0637 0.1740 0.0417 0.095 Uiso 1 1 calc R . .
H32C H -0.0887 0.2277 0.0760 0.095 Uiso 1 1 calc R . .
C33 C -0.1780(10) -0.0045(13) 0.3947(7) 0.193(11) Uani 1 1 d DU . .
C34 C -0.1869(6) 0.0159(6) 0.3336(6) 0.090(4) Uani 1 1 d . . .
H34A H -0.2221 0.0391 0.3329 0.108 Uiso 1 1 calc R . .
H34B H -0.1937 -0.0179 0.3089 0.108 Uiso 1 1 calc R . .
C35 C -0.1386(4) 0.0514(4) 0.3052(5) 0.059(2) Uani 1 1 d . . .
H35A H -0.1404 0.0910 0.3201 0.070 Uiso 1 1 calc R . .
H35B H -0.1013 0.0352 0.3166 0.070 Uiso 1 1 calc R . .
C36 C -0.1428(3) 0.0526(4) 0.2388(4) 0.0465(19) Uani 1 1 d . . .
H36 H -0.1819 0.0661 0.2285 0.056 Uiso 1 1 calc R . .
C37 C 0.3108(5) 0.1154(6) 0.4952(4) 0.071(3) Uani 1 1 d . . .
C38 C 0.3340(5) 0.1166(5) 0.5591(4) 0.068(3) Uani 1 1 d . . .
H38A H 0.3678 0.1418 0.5611 0.082 Uiso 1 1 calc R . .
H38B H 0.3045 0.1325 0.5852 0.082 Uiso 1 1 calc R . .
C39 C 0.3505(5) 0.0567(4) 0.5797(4) 0.055(2) Uani 1 1 d . . .
H39A H 0.3878 0.0459 0.5630 0.066 Uiso 1 1 calc R . .
H39B H 0.3217 0.0289 0.5664 0.066 Uiso 1 1 calc R . .
C40 C 0.3540(4) 0.0558(4) 0.6477(3) 0.0419(18) Uani 1 1 d . . .
H40 H 0.3165 0.0698 0.6624 0.050 Uiso 1 1 calc R . .
C41 C 0.3240(4) 0.0686(4) 0.7857(4) 0.055(2) Uani 1 1 d . . .
H41A H 0.3604 0.0545 0.8019 0.066 Uiso 1 1 calc R . .
H41B H 0.2988 0.0782 0.8187 0.066 Uiso 1 1 calc R . .
C42 C 0.3961(3) -0.0457(4) 0.6472(3) 0.0422(18) Uani 1 1 d . . .
H42 H 0.4141 -0.0378 0.6112 0.051 Uiso 1 1 calc R . .
C43 C 0.3626(3) -0.0033(4) 0.6733(3) 0.0407(17) Uani 1 1 d . . .
C44 C 0.3344(3) -0.0163(4) 0.7264(4) 0.0439(18) Uani 1 1 d . . .
C45 C 0.3410(3) -0.0689(4) 0.7541(4) 0.0452(19) Uani 1 1 d . . .
C46 C 0.3763(4) -0.1107(4) 0.7271(4) 0.0464(19) Uani 1 1 d . . .
C47 C 0.4039(3) -0.1000(3) 0.6733(3) 0.0391(17) Uani 1 1 d . . .
C48 C 0.3082(5) -0.0816(5) 0.8108(5) 0.064(3) Uani 1 1 d . . .
H48A H 0.3177 -0.1200 0.8243 0.096 Uiso 1 1 calc R . .
H48B H 0.2671 -0.0791 0.8035 0.096 Uiso 1 1 calc R . .
H48C H 0.3189 -0.0537 0.8404 0.096 Uiso 1 1 calc R . .
C49 C 0.2879(15) 0.2227(13) 0.1160(13) 0.214(16) Uani 1 1 d D . .
H49A H 0.3274 0.2220 0.1022 0.322 Uiso 1 1 calc R . .
H49B H 0.2677 0.2547 0.0982 0.322 Uiso 1 1 calc R . .
H49C H 0.2690 0.1869 0.1054 0.322 Uiso 1 1 calc R . .
C50 C 0.2352(10) 0.2308(12) 0.2037(12) 0.178(10) Uani 1 1 d D . .
H50A H 0.2395 0.2331 0.2459 0.268 Uiso 1 1 calc R . .
H50B H 0.2140 0.1962 0.1936 0.268 Uiso 1 1 calc R . .
H50C H 0.2144 0.2642 0.1896 0.268 Uiso 1 1 calc R . .
C51 C 0.3420(7) 0.2221(7) 0.2117(11) 0.119(6) Uani 1 1 d DU . .
H51 H 0.3730 0.2103 0.1882 0.143 Uiso 1 1 calc R . .
O1 O 0.2555(3) 0.1079(4) 0.2877(3) 0.073(2) Uani 1 1 d . . .
O2 O 0.3259(5) 0.0486(6) 0.3127(4) 0.113(4) Uani 1 1 d . . .
O3 O 0.1774(5) 0.1664(6) 0.4055(4) 0.136(5) Uani 1 1 d . . .
O4 O 0.0894(6) 0.1838(6) 0.4208(5) 0.124(4) Uani 1 1 d . . .
O5 O 0.2682(5) 0.1478(5) 0.4825(4) 0.108(3) Uani 1 1 d . . .
O6 O 0.3320(4) 0.0852(5) 0.4603(4) 0.101(3) Uani 1 1 d . . .
O7 O -0.2075(6) -0.0350(8) 0.4191(5) 0.144(5) Uani 1 1 d D . .
O8 O -0.1556(10) 0.0389(9) 0.4186(11) 0.224(9) Uani 1 1 d DU . .
H8 H -0.1489 0.0317 0.4535 0.336 Uiso 1 1 calc R . .
O9 O 0.0188(2) 0.2041(2) 0.1270(3) 0.0475(14) Uani 1 1 d . . .
O10 O 0.1144(2) 0.1672(2) 0.1269(3) 0.0430(12) Uani 1 1 d . . .
O11 O 0.1996(2) -0.0208(2) 0.1322(3) 0.0466(14) Uani 1 1 d . . .
O12 O 0.1679(2) -0.1164(3) 0.1338(3) 0.0568(17) Uani 1 1 d . . .
O13 O 0.30202(19) -0.0444(2) 0.0184(2) 0.0393(12) Uani 1 1 d . . .
O14 O 0.3066(2) 0.0575(2) 0.0158(3) 0.0420(13) Uani 1 1 d . . .
O15 O 0.3804(3) -0.1649(2) 0.7532(3) 0.0487(14) Uani 1 1 d . . .
O16 O 0.2983(2) 0.0244(3) 0.7533(3) 0.0506(14) Uani 1 1 d . . .
O17 O 0.3544(10) 0.2285(9) 0.2615(8) 0.186(8) Uani 1 1 d D . .
O1W O 0.3224(9) 0.1946(7) 0.3683(6) 0.177(7) Uani 1 1 d . . .
O2W O 0.0000 0.0000 0.377(3) 0.39(3) Uani 1 2 d S . .
O3W O 0.0221(3) 0.1493(3) 0.4819(2) 0.0591(17) Uani 1 1 d U . .
O4W O 0.5000 0.0000 0.2454(9) 0.114(6) Uani 1 4 d S . .
O5W O 0.5000 0.0000 0.5259(8) 0.123(7) Uani 1 4 d S . .
O6W O 0.5000 0.0000 0.919(5) 0.4242(18) Uani 1 4 d SU . .
O7W O 0.5000 0.0000 0.760(2) 0.2067(18) Uani 1 4 d SU . .
O8W O 0.5000 0.0000 0.8417(18) 0.1739(18) Uani 1 4 d SU . .
O9W O 0.0821(8) 0.0821(8) 0.5000 0.185(10) Uani 1 2 d S . .
O10W O 0.0000 0.0000 0.098(3) 0.38(3) Uani 1 2 d S . .
O11W O 0.4099(9) -0.0501(10) 0.3267(11) 0.212(8) Uani 1 1 d . . .
O12W O 0.3663(14) 0.2770(14) 0.6112(17) 0.285(12) Uani 1 1 d U . .
N1 N 0.2874(7) 0.2291(6) 0.1786(13) 0.170(10) Uani 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cd1 O1 2.212(7) . ?
Cd1 O1W 2.316(15) . ?
Cd1 O5 2.342(10) . ?
Cd1 O7 2.364(14) 2 ?
Cd1 O3 2.387(10) . ?
Cd1 O6 2.397(8) . ?
Cd1 O2 2.629(9) . ?
Cd1 C37 2.709(9) . ?
Cd2 Cd2' 1.288(6) . ?
Cd2 O3 2.146(10) 7_556 ?
Cd2 O3 2.146(10) . ?
Cd2 O5 2.386(11) . ?
Cd2 O5 2.386(11) 7_556 ?
Cd2 O4 2.569(13) . ?
Cd2 O4 2.569(13) 7_556 ?
Cd2 C13 2.733(13) . ?
Cd2 C13 2.733(13) 7_556 ?
Cd2' O5 1.998(12) . ?
Cd2' O5 1.998(12) 7_556 ?
Cd2' O3 2.436(9) . ?
Cd2' O3 2.436(9) 7_556 ?
C1 O1 1.235(11) . ?
C1 O2 1.296(14) . ?
C1 C2 1.444(12) . ?
C2 C3 1.549(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.515(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C11 1.485(11) 3_545 ?
C4 C7 1.531(10) . ?
C4 H4 0.9800 . ?
C5 O14 1.409(10) . ?
C5 O13 1.413(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.370(10) . ?
C6 C7 1.434(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(11) . ?
C8 C9 1.387(11) . ?
C8 O14 1.396(9) . ?
C9 C12 1.403(12) . ?
C9 C10 1.492(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.374(11) . ?
C11 C4 1.485(11) 4 ?
C12 O13 1.395(10) 4 ?
C13 O3 1.200(15) . ?
C13 O4 1.239(16) . ?
C13 C14 1.447(18) . ?
C14 C15 1.559(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.502(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C27 1.508(11) . ?
C16 C19 1.536(12) . ?
C16 H16 0.9800 . ?
C17 O9 1.402(11) . ?
C17 O10 1.419(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.345(12) . ?
C18 C23 1.388(12) . ?
C18 O10 1.409(10) . ?
C19 C20 1.421(12) . ?
C20 C21 1.383(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(12) . ?
C21 C36 1.507(12) 2 ?
C22 O11 1.369(10) . ?
C22 C23 1.396(12) . ?
C23 C24 1.494(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.387(12) . ?
C25 O11 1.415(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.377(12) . ?
C26 C27 1.391(12) . ?
C26 O9 1.411(10) . ?
C27 C28 1.378(12) . ?
C28 C29 1.364(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(12) . ?
C29 C36 1.502(12) . ?
C30 C31 1.370(12) . ?
C30 O12 1.402(10) 2 ?
C31 C32 1.513(13) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O7 1.123(18) . ?
C33 O8 1.245(17) . ?
C33 C34 1.47(2) . ?
C34 C35 1.520(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.503(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C21 1.507(12) 2 ?
C36 H36 0.9800 . ?
C37 O6 1.158(15) . ?
C37 O5 1.262(16) . ?
C37 C38 1.541(13) . ?
C38 C39 1.503(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.540(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C43 1.489(12) . ?
C40 C47 1.521(11) 4 ?
C40 H40 0.9800 . ?
C41 O16 1.386(11) . ?
C41 O15 1.407(12) 4 ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.374(12) . ?
C42 C47 1.391(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(11) . ?
C44 C45 1.370(12) . ?
C44 O16 1.390(10) . ?
C45 C46 1.400(12) . ?
C45 C48 1.515(12) . ?
C46 O15 1.383(10) . ?
C46 C47 1.394(11) . ?
C47 C40 1.521(11) 3_545 ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N1 1.42(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N1 1.33(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O17 1.17(2) . ?
C51 N1 1.47(3) . ?
C51 H51 0.9300 . ?
O7 Cd1 2.364(14) 2 ?
O8 H8 0.8200 . ?
O12 C30 1.402(10) 2 ?
O13 C12 1.395(10) 3_545 ?
O15 C41 1.407(12) 3_545 ?
O6W O8W 1.75(11) . ?

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
O1 Cd1 O1W 86.7(4) . . ?
O1 Cd1 O5 163.7(4) . . ?
O1W Cd1 O5 82.1(5) . . ?
O1 Cd1 O7 103.0(4) . 2 ?
O1W Cd1 O7 170.3(4) . 2 ?
O5 Cd1 O7 88.2(4) . 2 ?
O1 Cd1 O3 98.4(3) . . ?
O1W Cd1 O3 96.1(7) . . ?
O5 Cd1 O3 71.2(3) . . ?
O7 Cd1 O3 81.9(6) 2 . ?
O1 Cd1 O6 138.6(3) . . ?
O1W Cd1 O6 87.9(5) . . ?
O5 Cd1 O6 53.0(4) . . ?
O7 Cd1 O6 85.2(4) 2 . ?
O3 Cd1 O6 123.0(3) . . ?
O1 Cd1 O2 53.0(3) . . ?
O1W Cd1 O2 92.8(6) . . ?
O5 Cd1 O2 139.1(3) . . ?
O7 Cd1 O2 93.6(5) 2 . ?
O3 Cd1 O2 149.5(3) . . ?
O6 Cd1 O2 86.4(3) . . ?
O1 Cd1 C37 162.1(3) . . ?
O1W Cd1 C37 85.0(4) . . ?
O5 Cd1 C37 27.7(4) . . ?
O7 Cd1 C37 85.9(4) 2 . ?
O3 Cd1 C37 98.2(4) . . ?
O6 Cd1 C37 25.3(3) . . ?
O2 Cd1 C37 111.6(4) . . ?
Cd2' Cd2 O3 86.5(4) . 7_556 ?
Cd2' Cd2 O3 86.5(4) . . ?
O3 Cd2 O3 173.1(9) 7_556 . ?
Cd2' Cd2 O5 56.9(3) . . ?
O3 Cd2 O5 101.5(4) 7_556 . ?
O3 Cd2 O5 74.6(4) . . ?
Cd2' Cd2 O5 56.9(3) . 7_556 ?
O3 Cd2 O5 74.6(4) 7_556 7_556 ?
O3 Cd2 O5 101.5(4) . 7_556 ?
O5 Cd2 O5 113.7(6) . 7_556 ?
Cd2' Cd2 O4 113.3(3) . . ?
O3 Cd2 O4 131.9(5) 7_556 . ?
O3 Cd2 O4 51.7(4) . . ?
O5 Cd2 O4 126.3(4) . . ?
O5 Cd2 O4 80.9(4) 7_556 . ?
Cd2' Cd2 O4 113.3(3) . 7_556 ?
O3 Cd2 O4 51.7(4) 7_556 7_556 ?
O3 Cd2 O4 131.9(5) . 7_556 ?
O5 Cd2 O4 80.9(4) . 7_556 ?
O5 Cd2 O4 126.3(4) 7_556 7_556 ?
O4 Cd2 O4 133.3(6) . 7_556 ?
Cd2' Cd2 C13 101.2(3) . . ?
O3 Cd2 C13 158.4(4) 7_556 . ?
O3 Cd2 C13 25.0(4) . . ?
O5 Cd2 C13 99.5(3) . . ?
O5 Cd2 C13 92.7(3) 7_556 . ?
O4 Cd2 C13 26.8(3) . . ?
O4 Cd2 C13 137.6(4) 7_556 . ?
Cd2' Cd2 C13 101.2(3) . 7_556 ?
O3 Cd2 C13 25.0(4) 7_556 7_556 ?
O3 Cd2 C13 158.4(4) . 7_556 ?
O5 Cd2 C13 92.7(3) . 7_556 ?
O5 Cd2 C13 99.5(3) 7_556 7_556 ?
O4 Cd2 C13 137.6(4) . 7_556 ?
O4 Cd2 C13 26.8(3) 7_556 7_556 ?
C13 Cd2 C13 157.6(5) . 7_556 ?
Cd2 Cd2' O5 90.5(4) . . ?
Cd2 Cd2' O5 90.5(4) . 7_556 ?
O5 Cd2' O5 179.1(8) . 7_556 ?
Cd2 Cd2' O3 61.6(4) . . ?
O5 Cd2' O3 76.0(4) . . ?
O5 Cd2' O3 104.4(4) 7_556 . ?
Cd2 Cd2' O3 61.6(4) . 7_556 ?
O5 Cd2' O3 104.4(4) . 7_556 ?
O5 Cd2' O3 76.0(4) 7_556 7_556 ?
O3 Cd2' O3 123.2(8) . 7_556 ?
O1 C1 O2 120.0(9) . . ?
O1 C1 C2 120.1(10) . . ?
O2 C1 C2 119.9(8) . . ?
C1 C2 C3 120.6(8) . . ?
C1 C2 H2A 107.2 . . ?
C3 C2 H2A 107.2 . . ?
C1 C2 H2B 107.2 . . ?
C3 C2 H2B 107.2 . . ?
H2A C2 H2B 106.8 . . ?
C4 C3 C2 110.7(6) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C11 C4 C3 117.7(6) 3_545 . ?
C11 C4 C7 107.7(5) 3_545 . ?
C3 C4 C7 112.3(6) . . ?
C11 C4 H4 106.1 3_545 . ?
C3 C4 H4 106.1 . . ?
C7 C4 H4 106.1 . . ?
O14 C5 O13 112.4(6) . . ?
O14 C5 H5A 109.1 . . ?
O13 C5 H5A 109.1 . . ?
O14 C5 H5B 109.1 . . ?
O13 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 121.4(6) . . ?
C11 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.8(7) . . ?
C8 C7 C4 120.9(7) . . ?
C6 C7 C4 121.2(6) . . ?
C7 C8 C9 123.9(7) . . ?
C7 C8 O14 121.7(7) . . ?
C9 C8 O14 114.4(6) . . ?
C8 C9 C12 115.3(7) . . ?
C8 C9 C10 123.0(7) . . ?
C12 C9 C10 121.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 117.1(7) . . ?
C6 C11 C4 122.3(6) . 4 ?
C12 C11 C4 120.5(7) . 4 ?
C11 C12 O13 119.7(7) . 4 ?
C11 C12 C9 124.4(7) . . ?
O13 C12 C9 115.8(7) 4 . ?
O3 C13 O4 118.1(13) . . ?
O3 C13 C14 119.6(12) . . ?
O4 C13 C14 122.3(12) . . ?
O3 C13 Cd2 49.0(7) . . ?
O4 C13 Cd2 69.2(8) . . ?
C14 C13 Cd2 168.2(9) . . ?
C13 C14 C15 116.2(11) . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 111.7(8) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C27 115.7(7) . . ?
C15 C16 C19 113.4(7) . . ?
C27 C16 C19 107.2(6) . . ?
C15 C16 H16 106.7 . . ?
C27 C16 H16 106.7 . . ?
C19 C16 H16 106.7 . . ?
O9 C17 O10 113.3(8) . . ?
O9 C17 H17A 108.9 . . ?
O10 C17 H17A 108.9 . . ?
O9 C17 H17B 108.9 . . ?
O10 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 123.0(8) . . ?
C19 C18 O10 120.6(7) . . ?
C23 C18 O10 116.2(7) . . ?
C18 C19 C20 119.1(7) . . ?
C18 C19 C16 119.7(8) . . ?
C20 C19 C16 120.9(8) . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.3(7) . . ?
C20 C21 C36 121.8(8) . 2 ?
C22 C21 C36 119.9(7) . 2 ?
O11 C22 C23 118.6(7) . . ?
O11 C22 C21 119.5(7) . . ?
C23 C22 C21 121.8(7) . . ?
C18 C23 C22 117.3(7) . . ?
C18 C23 C24 123.0(8) . . ?
C22 C23 C24 119.7(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 O11 111.6(8) . . ?
O12 C25 H25A 109.3 . . ?
O11 C25 H25A 109.3 . . ?
O12 C25 H25B 109.3 . . ?
O11 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 122.4(7) . . ?
C31 C26 O9 117.6(7) . . ?
C27 C26 O9 119.9(7) . . ?
C28 C27 C26 116.3(7) . . ?
C28 C27 C16 123.3(8) . . ?
C26 C27 C16 120.0(7) . . ?
C29 C28 C27 124.8(8) . . ?
C29 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C28 C29 C30 115.3(8) . . ?
C28 C29 C36 124.1(8) . . ?
C30 C29 C36 120.5(7) . . ?
C31 C30 C29 123.8(8) . . ?
C31 C30 O12 116.9(7) . 2 ?
C29 C30 O12 119.4(8) . 2 ?
C30 C31 C26 117.2(7) . . ?
C30 C31 C32 120.8(8) . . ?
C26 C31 C32 122.0(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O8 122.7(19) . . ?
O7 C33 C34 125.1(16) . . ?
O8 C33 C34 102(2) . . ?
C33 C34 C35 117.7(12) . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
C35 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C36 C35 C34 112.6(9) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C29 C36 C35 111.5(7) . . ?
C29 C36 C21 108.7(7) . 2 ?
C35 C36 C21 113.8(8) . 2 ?
C29 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
C21 C36 H36 107.5 2 . ?
O6 C37 O5 121.8(10) . . ?
O6 C37 C38 120.1(11) . . ?
O5 C37 C38 118.1(12) . . ?
O6 C37 Cd1 62.1(6) . . ?
O5 C37 Cd1 59.7(6) . . ?
C38 C37 Cd1 177.2(9) . . ?
C39 C38 C37 111.1(9) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 109.6(8) . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C43 C40 C47 108.5(6) . 4 ?
C43 C40 C39 114.0(7) . . ?
C47 C40 C39 114.0(7) 4 . ?
C43 C40 H40 106.6 . . ?
C47 C40 H40 106.6 4 . ?
C39 C40 H40 106.6 . . ?
O16 C41 O15 114.4(8) . 4 ?
O16 C41 H41A 108.7 . . ?
O15 C41 H41A 108.7 4 . ?
O16 C41 H41B 108.7 . . ?
O15 C41 H41B 108.7 4 . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C47 121.8(7) . . ?
C43 C42 H42 119.1 . . ?
C47 C42 H42 119.1 . . ?
C42 C43 C44 118.5(8) . . ?
C42 C43 C40 123.7(7) . . ?
C44 C43 C40 117.8(7) . . ?
C45 C44 O16 117.4(7) . . ?
C45 C44 C43 122.0(7) . . ?
O16 C44 C43 120.6(7) . . ?
C44 C45 C46 118.2(7) . . ?
C44 C45 C48 120.1(8) . . ?
C46 C45 C48 121.7(8) . . ?
O15 C46 C47 120.2(7) . . ?
O15 C46 C45 118.2(7) . . ?
C47 C46 C45 121.5(8) . . ?
C42 C47 C46 118.0(7) . . ?
C42 C47 C40 122.9(7) . 3_545 ?
C46 C47 C40 119.0(7) . 3_545 ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O17 C51 N1 133(2) . . ?
O17 C51 H51 113.4 . . ?
N1 C51 H51 113.4 . . ?
C1 O1 Cd1 104.0(7) . . ?
C1 O2 Cd1 82.8(6) . . ?
C13 O3 Cd2 106.0(10) . . ?
C13 O3 Cd1 140.1(8) . . ?
Cd2 O3 Cd1 106.7(4) . . ?
C13 O3 Cd2' 122.3(8) . . ?
Cd2 O3 Cd2' 31.87(18) . . ?
Cd1 O3 Cd2' 97.4(4) . . ?
C13 O4 Cd2 84.0(9) . . ?
C37 O5 Cd2' 154.5(9) . . ?
C37 O5 Cd1 92.6(8) . . ?
Cd2' O5 Cd1 113.0(4) . . ?
C37 O5 Cd2 145.7(9) . . ?
Cd2' O5 Cd2 32.7(3) . . ?
Cd1 O5 Cd2 100.7(3) . . ?
C37 O6 Cd1 92.6(7) . . ?
C33 O7 Cd1 131.0(12) . 2 ?
C33 O8 H8 109.5 . . ?
C17 O9 C26 115.6(6) . . ?
C18 O10 C17 115.7(6) . . ?
C22 O11 C25 118.2(6) . . ?
C25 O12 C30 116.9(6) . 2 ?
C12 O13 C5 115.2(5) 3_545 . ?
C8 O14 C5 116.5(5) . . ?
C46 O15 C41 116.3(7) . 3_545 ?
C41 O16 C44 118.1(6) . . ?
C50 N1 C49 116(3) . . ?
C50 N1 C51 124(3) . . ?
C49 N1 C51 119.1(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd2 Cd2' O5 106.2(4) 7_556 . . . ?
O3 Cd2 Cd2' O5 -73.8(4) . . . . ?
O5 Cd2 Cd2' O5 180.0 7_556 . . . ?
O4 Cd2 Cd2' O5 -119.2(4) . . . . ?
O4 Cd2 Cd2' O5 60.8(4) 7_556 . . . ?
C13 Cd2 Cd2' O5 -94.1(3) . . . . ?
C13 Cd2 Cd2' O5 85.9(3) 7_556 . . . ?
O3 Cd2 Cd2' O5 -73.8(4) 7_556 . . 7_556 ?
O3 Cd2 Cd2' O5 106.2(4) . . . 7_556 ?
O5 Cd2 Cd2' O5 180.0 . . . 7_556 ?
O4 Cd2 Cd2' O5 60.8(4) . . . 7_556 ?
O4 Cd2 Cd2' O5 -119.2(4) 7_556 . . 7_556 ?
C13 Cd2 Cd2' O5 85.9(3) . . . 7_556 ?
C13 Cd2 Cd2' O5 -94.1(3) 7_556 . . 7_556 ?
O3 Cd2 Cd2' O3 180.0 7_556 . . . ?
O5 Cd2 Cd2' O3 73.8(4) . . . . ?
O5 Cd2 Cd2' O3 -106.2(4) 7_556 . . . ?
O4 Cd2 Cd2' O3 -45.4(4) . . . . ?
O4 Cd2 Cd2' O3 134.6(4) 7_556 . . . ?
C13 Cd2 Cd2' O3 -20.3(3) . . . . ?
C13 Cd2 Cd2' O3 159.7(3) 7_556 . . . ?
O3 Cd2 Cd2' O3 180.0 . . . 7_556 ?
O5 Cd2 Cd2' O3 -106.2(4) . . . 7_556 ?
O5 Cd2 Cd2' O3 73.8(4) 7_556 . . 7_556 ?
O4 Cd2 Cd2' O3 134.6(4) . . . 7_556 ?
O4 Cd2 Cd2' O3 -45.4(4) 7_556 . . 7_556 ?
C13 Cd2 Cd2' O3 159.7(3) . . . 7_556 ?
C13 Cd2 Cd2' O3 -20.3(3) 7_556 . . 7_556 ?
O1 C1 C2 C3 -162.5(9) . . . . ?
O2 C1 C2 C3 16.3(16) . . . . ?
C1 C2 C3 C4 177.7(8) . . . . ?
C2 C3 C4 C11 -172.3(6) . . . 3_545 ?
C2 C3 C4 C7 61.8(8) . . . . ?
C11 C6 C7 C8 -0.4(9) . . . . ?
C11 C6 C7 C4 178.3(6) . . . . ?
C11 C4 C7 C8 86.1(8) 3_545 . . . ?
C3 C4 C7 C8 -142.8(7) . . . . ?
C11 C4 C7 C6 -92.5(7) 3_545 . . . ?
C3 C4 C7 C6 38.6(9) . . . . ?
C6 C7 C8 C9 -1.4(11) . . . . ?
C4 C7 C8 C9 179.9(7) . . . . ?
C6 C7 C8 O14 -179.1(6) . . . . ?
C4 C7 C8 O14 2.2(11) . . . . ?
C7 C8 C9 C12 2.7(11) . . . . ?
O14 C8 C9 C12 -179.4(6) . . . . ?
C7 C8 C9 C10 -178.1(8) . . . . ?
O14 C8 C9 C10 -0.2(11) . . . . ?
C7 C6 C11 C12 0.6(9) . . . . ?
C7 C6 C11 C4 -177.2(6) . . . 4 ?
C6 C11 C12 O13 178.7(6) . . . 4 ?
C4 C11 C12 O13 -3.5(10) 4 . . 4 ?
C6 C11 C12 C9 0.9(11) . . . . ?
C4 C11 C12 C9 178.7(7) 4 . . . ?
C8 C9 C12 C11 -2.5(11) . . . . ?
C10 C9 C12 C11 178.3(8) . . . . ?
C8 C9 C12 O13 179.7(6) . . . 4 ?
C10 C9 C12 O13 0.4(11) . . . 4 ?
Cd2' Cd2 C13 O3 55.2(11) . . . . ?
O3 Cd2 C13 O3 164.7(19) 7_556 . . . ?
O5 Cd2 C13 O3 -2.7(11) . . . . ?
O5 Cd2 C13 O3 111.9(11) 7_556 . . . ?
O4 Cd2 C13 O3 175.4(15) . . . . ?
O4 Cd2 C13 O3 -89.5(12) 7_556 . . . ?
C13 Cd2 C13 O3 -124.8(11) 7_556 . . . ?
Cd2' Cd2 C13 O4 -120.3(8) . . . . ?
O3 Cd2 C13 O4 -10.8(17) 7_556 . . . ?
O3 Cd2 C13 O4 -175.4(15) . . . . ?
O5 Cd2 C13 O4 -178.1(9) . . . . ?
O5 Cd2 C13 O4 -63.5(9) 7_556 . . . ?
O4 Cd2 C13 O4 95.0(12) 7_556 . . . ?
C13 Cd2 C13 O4 59.7(8) 7_556 . . . ?
Cd2' Cd2 C13 C14 72(4) . . . . ?
O3 Cd2 C13 C14 -179(4) 7_556 . . . ?
O3 Cd2 C13 C14 17(4) . . . . ?
O5 Cd2 C13 C14 14(4) . . . . ?
O5 Cd2 C13 C14 129(4) 7_556 . . . ?
O4 Cd2 C13 C14 -168(5) . . . . ?
O4 Cd2 C13 C14 -73(4) 7_556 . . . ?
C13 Cd2 C13 C14 -108(4) 7_556 . . . ?
O3 C13 C14 C15 154.2(13) . . . . ?
O4 C13 C14 C15 -26.9(17) . . . . ?
Cd2 C13 C14 C15 140(4) . . . . ?
C13 C14 C15 C16 -178.0(9) . . . . ?
C14 C15 C16 C27 -172.2(8) . . . . ?
C14 C15 C16 C19 63.3(10) . . . . ?
C23 C18 C19 C20 -3.3(12) . . . . ?
O10 C18 C19 C20 -178.4(6) . . . . ?
C23 C18 C19 C16 -178.0(7) . . . . ?
O10 C18 C19 C16 6.8(11) . . . . ?
C15 C16 C19 C18 -145.7(8) . . . . ?
C27 C16 C19 C18 85.4(9) . . . . ?
C15 C16 C19 C20 39.7(10) . . . . ?
C27 C16 C19 C20 -89.2(9) . . . . ?
C18 C19 C20 C21 4.2(11) . . . . ?
C16 C19 C20 C21 178.9(7) . . . . ?
C19 C20 C21 C22 -1.7(11) . . . . ?
C19 C20 C21 C36 179.1(7) . . . 2 ?
C20 C21 C22 O11 174.7(6) . . . . ?
C36 C21 C22 O11 -6.0(11) 2 . . . ?
C20 C21 C22 C23 -1.9(12) . . . . ?
C36 C21 C22 C23 177.4(7) 2 . . . ?
C19 C18 C23 C22 -0.2(12) . . . . ?
O10 C18 C23 C22 175.2(7) . . . . ?
C19 C18 C23 C24 178.4(9) . . . . ?
O10 C18 C23 C24 -6.2(12) . . . . ?
O11 C22 C23 C18 -173.8(7) . . . . ?
C21 C22 C23 C18 2.8(12) . . . . ?
O11 C22 C23 C24 7.6(12) . . . . ?
C21 C22 C23 C24 -175.8(8) . . . . ?
C31 C26 C27 C28 4.1(11) . . . . ?
O9 C26 C27 C28 179.5(6) . . . . ?
C31 C26 C27 C16 177.6(7) . . . . ?
O9 C26 C27 C16 -7.1(10) . . . . ?
C15 C16 C27 C28 -39.3(10) . . . . ?
C19 C16 C27 C28 88.3(9) . . . . ?
C15 C16 C27 C26 147.7(8) . . . . ?
C19 C16 C27 C26 -84.6(9) . . . . ?
C26 C27 C28 C29 -2.6(11) . . . . ?
C16 C27 C28 C29 -175.8(7) . . . . ?
C27 C28 C29 C30 -0.7(11) . . . . ?
C27 C28 C29 C36 176.4(7) . . . . ?
C28 C29 C30 C31 2.8(12) . . . . ?
C36 C29 C30 C31 -174.4(8) . . . . ?
C28 C29 C30 O12 -176.3(7) . . . 2 ?
C36 C29 C30 O12 6.4(11) . . . 2 ?
C29 C30 C31 C26 -1.4(12) . . . . ?
O12 C30 C31 C26 177.8(7) 2 . . . ?
C29 C30 C31 C32 178.7(9) . . . . ?
O12 C30 C31 C32 -2.2(12) 2 . . . ?
C27 C26 C31 C30 -2.3(12) . . . . ?
O9 C26 C31 C30 -177.7(7) . . . . ?
C27 C26 C31 C32 177.7(8) . . . . ?
O9 C26 C31 C32 2.2(12) . . . . ?
O7 C33 C34 C35 -173(2) . . . . ?
O8 C33 C34 C35 42(3) . . . . ?
C33 C34 C35 C36 160.7(16) . . . . ?
C28 C29 C36 C35 33.2(11) . . . . ?
C30 C29 C36 C35 -149.8(8) . . . . ?
C28 C29 C36 C21 -93.1(9) . . . 2 ?
C30 C29 C36 C21 83.9(9) . . . 2 ?
C34 C35 C36 C29 171.9(9) . . . . ?
C34 C35 C36 C21 -64.7(11) . . . 2 ?
O1 Cd1 C37 O6 -33.2(17) . . . . ?
O1W Cd1 C37 O6 -95.8(10) . . . . ?
O5 Cd1 C37 O6 -178.4(13) . . . . ?
O7 Cd1 C37 O6 87.5(9) 2 . . . ?
O3 Cd1 C37 O6 168.7(9) . . . . ?
O2 Cd1 C37 O6 -4.8(10) . . . . ?
O1 Cd1 C37 O5 145.3(11) . . . . ?
O1W Cd1 C37 O5 82.7(9) . . . . ?
O7 Cd1 C37 O5 -94.0(9) 2 . . . ?
O3 Cd1 C37 O5 -12.8(9) . . . . ?
O6 Cd1 C37 O5 178.4(13) . . . . ?
O2 Cd1 C37 O5 173.7(8) . . . . ?
O1 Cd1 C37 C38 -177(100) . . . . ?
O1W Cd1 C37 C38 121(19) . . . . ?
O5 Cd1 C37 C38 38(19) . . . . ?
O7 Cd1 C37 C38 -56(19) 2 . . . ?
O3 Cd1 C37 C38 25(19) . . . . ?
O6 Cd1 C37 C38 -144(19) . . . . ?
O2 Cd1 C37 C38 -148(19) . . . . ?
O6 C37 C38 C39 -39.0(16) . . . . ?
O5 C37 C38 C39 140.7(12) . . . . ?
Cd1 C37 C38 C39 104(19) . . . . ?
C37 C38 C39 C40 -161.5(9) . . . . ?
C38 C39 C40 C43 172.6(8) . . . . ?
C38 C39 C40 C47 -62.0(11) . . . 4 ?
C47 C42 C43 C44 -2.0(11) . . . . ?
C47 C42 C43 C40 178.7(7) . . . . ?
C47 C40 C43 C42 -92.0(8) 4 . . . ?
C39 C40 C43 C42 36.2(11) . . . . ?
C47 C40 C43 C44 88.6(8) 4 . . . ?
C39 C40 C43 C44 -143.1(8) . . . . ?
C42 C43 C44 C45 2.5(11) . . . . ?
C40 C43 C44 C45 -178.1(7) . . . . ?
C42 C43 C44 O16 -177.7(6) . . . . ?
C40 C43 C44 O16 1.7(10) . . . . ?
O16 C44 C45 C46 178.9(7) . . . . ?
C43 C44 C45 C46 -1.3(12) . . . . ?
O16 C44 C45 C48 1.9(12) . . . . ?
C43 C44 C45 C48 -178.3(8) . . . . ?
C44 C45 C46 O15 -176.4(7) . . . . ?
C48 C45 C46 O15 0.6(12) . . . . ?
C44 C45 C46 C47 -0.5(12) . . . . ?
C48 C45 C46 C47 176.5(8) . . . . ?
C43 C42 C47 C46 0.3(11) . . . . ?
C43 C42 C47 C40 -175.4(7) . . . 3_545 ?
O15 C46 C47 C42 176.8(7) . . . . ?
C45 C46 C47 C42 1.0(12) . . . . ?
O15 C46 C47 C40 -7.3(11) . . . 3_545 ?
C45 C46 C47 C40 176.8(7) . . . 3_545 ?
O2 C1 O1 Cd1 5.5(13) . . . . ?
C2 C1 O1 Cd1 -175.8(8) . . . . ?
O1W Cd1 O1 C1 93.1(9) . . . . ?
O5 Cd1 O1 C1 139.8(12) . . . . ?
O7 Cd1 O1 C1 -87.6(8) 2 . . . ?
O3 Cd1 O1 C1 -171.2(8) . . . . ?
O6 Cd1 O1 C1 10.0(10) . . . . ?
O2 Cd1 O1 C1 -2.9(7) . . . . ?
C37 Cd1 O1 C1 30.7(15) . . . . ?
O1 C1 O2 Cd1 -4.5(11) . . . . ?
C2 C1 O2 Cd1 176.7(10) . . . . ?
O1 Cd1 O2 C1 2.7(7) . . . . ?
O1W Cd1 O2 C1 -81.0(9) . . . . ?
O5 Cd1 O2 C1 -162.2(7) . . . . ?
O7 Cd1 O2 C1 106.3(8) 2 . . . ?
O3 Cd1 O2 C1 26.0(14) . . . . ?
O6 Cd1 O2 C1 -168.8(8) . . . . ?
C37 Cd1 O2 C1 -166.7(7) . . . . ?
O4 C13 O3 Cd2 4.8(16) . . . . ?
C14 C13 O3 Cd2 -176.1(9) . . . . ?
O4 C13 O3 Cd1 149.0(15) . . . . ?
C14 C13 O3 Cd1 -32(3) . . . . ?
Cd2 C13 O3 Cd1 144(2) . . . . ?
O4 C13 O3 Cd2' -25.4(19) . . . . ?
C14 C13 O3 Cd2' 153.6(10) . . . . ?
Cd2 C13 O3 Cd2' -30.3(5) . . . . ?
Cd2' Cd2 O3 C13 -126.2(10) . . . . ?
O3 Cd2 O3 C13 -126.2(10) 7_556 . . . ?
O5 Cd2 O3 C13 177.2(11) . . . . ?
O5 Cd2 O3 C13 -71.1(11) 7_556 . . . ?
O4 Cd2 O3 C13 -2.6(9) . . . . ?
O4 Cd2 O3 C13 115.2(10) 7_556 . . . ?
C13 Cd2 O3 C13 121.7(14) 7_556 . . . ?
Cd2' Cd2 O3 Cd1 76.8(5) . . . . ?
O3 Cd2 O3 Cd1 76.8(5) 7_556 . . . ?
O5 Cd2 O3 Cd1 20.3(5) . . . . ?
O5 Cd2 O3 Cd1 132.0(5) 7_556 . . . ?
O4 Cd2 O3 Cd1 -159.6(9) . . . . ?
O4 Cd2 O3 Cd1 -41.8(9) 7_556 . . . ?
C13 Cd2 O3 Cd1 -156.9(15) . . . . ?
C13 Cd2 O3 Cd1 -35.3(17) 7_556 . . . ?
O3 Cd2 O3 Cd2' 0.000(2) 7_556 . . . ?
O5 Cd2 O3 Cd2' -56.5(3) . . . . ?
O5 Cd2 O3 Cd2' 55.2(3) 7_556 . . . ?
O4 Cd2 O3 Cd2' 123.6(5) . . . . ?
O4 Cd2 O3 Cd2' -118.6(5) 7_556 . . . ?
C13 Cd2 O3 Cd2' 126.2(10) . . . . ?
C13 Cd2 O3 Cd2' -112.1(13) 7_556 . . . ?
O1 Cd1 O3 C13 28(2) . . . . ?
O1W Cd1 O3 C13 115(2) . . . . ?
O5 Cd1 O3 C13 -165(2) . . . . ?
O7 Cd1 O3 C13 -74(2) 2 . . . ?
O6 Cd1 O3 C13 -153.2(18) . . . . ?
O2 Cd1 O3 C13 9(3) . . . . ?
C37 Cd1 O3 C13 -158.9(19) . . . . ?
O1 Cd1 O3 Cd2 171.8(5) . . . . ?
O1W Cd1 O3 Cd2 -100.6(7) . . . . ?
O5 Cd1 O3 Cd2 -21.1(5) . . . . ?
O7 Cd1 O3 Cd2 69.8(6) 2 . . . ?
O6 Cd1 O3 Cd2 -9.1(9) . . . . ?
O2 Cd1 O3 Cd2 153.2(6) . . . . ?
C37 Cd1 O3 Cd2 -14.8(7) . . . . ?
O1 Cd1 O3 Cd2' -156.9(5) . . . . ?
O1W Cd1 O3 Cd2' -69.4(6) . . . . ?
O5 Cd1 O3 Cd2' 10.1(4) . . . . ?
O7 Cd1 O3 Cd2' 101.0(5) 2 . . . ?
O6 Cd1 O3 Cd2' 22.1(8) . . . . ?
O2 Cd1 O3 Cd2' -175.6(6) . . . . ?
C37 Cd1 O3 Cd2' 16.4(6) . . . . ?
Cd2 Cd2' O3 C13 66.5(13) . . . . ?
O5 Cd2' O3 C13 164.8(15) . . . . ?
O5 Cd2' O3 C13 -16.0(15) 7_556 . . . ?
O3 Cd2' O3 C13 66.5(13) 7_556 . . . ?
O5 Cd2' O3 Cd2 98.3(4) . . . . ?
O5 Cd2' O3 Cd2 -82.5(4) 7_556 . . . ?
O3 Cd2' O3 Cd2 0.0 7_556 . . . ?
Cd2 Cd2' O3 Cd1 -109.9(5) . . . . ?
O5 Cd2' O3 Cd1 -11.6(5) . . . . ?
O5 Cd2' O3 Cd1 167.6(5) 7_556 . . . ?
O3 Cd2' O3 Cd1 -109.9(5) 7_556 . . . ?
O3 C13 O4 Cd2 -3.9(13) . . . . ?
C14 C13 O4 Cd2 177.1(11) . . . . ?
Cd2' Cd2 O4 C13 67.4(8) . . . . ?
O3 Cd2 O4 C13 174.7(8) 7_556 . . . ?
O3 Cd2 O4 C13 2.5(8) . . . . ?
O5 Cd2 O4 C13 2.3(11) . . . . ?
O5 Cd2 O4 C13 115.1(9) 7_556 . . . ?
O4 Cd2 O4 C13 -112.6(8) 7_556 . . . ?
C13 Cd2 O4 C13 -150.8(8) 7_556 . . . ?
O6 C37 O5 Cd2' -178.5(17) . . . . ?
C38 C37 O5 Cd2' 2(3) . . . . ?
Cd1 C37 O5 Cd2' 180(2) . . . . ?
O6 C37 O5 Cd1 1.6(14) . . . . ?
C38 C37 O5 Cd1 -178.1(9) . . . . ?
O6 C37 O5 Cd2 114.9(15) . . . . ?
C38 C37 O5 Cd2 -65(2) . . . . ?
Cd1 C37 O5 Cd2 113.2(16) . . . . ?
Cd2 Cd2' O5 C37 -107(2) . . . . ?
O5 Cd2' O5 C37 73(2) 7_556 . . . ?
O3 Cd2' O5 C37 -167(2) . . . . ?
O3 Cd2' O5 C37 -46(2) 7_556 . . . ?
Cd2 Cd2' O5 Cd1 73.3(4) . . . . ?
O5 Cd2' O5 Cd1 -106.7(4) 7_556 . . . ?
O3 Cd2' O5 Cd1 12.8(6) . . . . ?
O3 Cd2' O5 Cd1 134.0(6) 7_556 . . . ?
O5 Cd2' O5 Cd2 180.0(16) 7_556 . . . ?
O3 Cd2' O5 Cd2 -60.5(4) . . . . ?
O3 Cd2' O5 Cd2 60.7(4) 7_556 . . . ?
O1 Cd1 O5 C37 -141.4(10) . . . . ?
O1W Cd1 O5 C37 -94.1(9) . . . . ?
O7 Cd1 O5 C37 84.5(8) 2 . . . ?
O3 Cd1 O5 C37 166.6(9) . . . . ?
O6 Cd1 O5 C37 -0.8(7) . . . . ?
O2 Cd1 O5 C37 -9.0(11) . . . . ?
O1 Cd1 O5 Cd2' 38.7(15) . . . . ?
O1W Cd1 O5 Cd2' 85.9(7) . . . . ?
O7 Cd1 O5 Cd2' -95.4(6) 2 . . . ?
O3 Cd1 O5 Cd2' -13.4(6) . . . . ?
O6 Cd1 O5 Cd2' 179.2(8) . . . . ?
O2 Cd1 O5 Cd2' 171.1(5) . . . . ?
C37 Cd1 O5 Cd2' -179.9(11) . . . . ?
O1 Cd1 O5 Cd2 70.5(13) . . . . ?
O1W Cd1 O5 Cd2 117.7(6) . . . . ?
O7 Cd1 O5 Cd2 -63.7(5) 2 . . . ?
O3 Cd1 O5 Cd2 18.4(5) . . . . ?
O6 Cd1 O5 Cd2 -149.0(6) . . . . ?
O2 Cd1 O5 Cd2 -157.2(5) . . . . ?
C37 Cd1 O5 Cd2 -148.2(10) . . . . ?
Cd2' Cd2 O5 C37 132.9(17) . . . . ?
O3 Cd2 O5 C37 54.8(17) 7_556 . . . ?
O3 Cd2 O5 C37 -131.1(17) . . . . ?
O5 Cd2 O5 C37 132.9(17) 7_556 . . . ?
O4 Cd2 O5 C37 -131.0(15) . . . . ?
O4 Cd2 O5 C37 7.1(16) 7_556 . . . ?
C13 Cd2 O5 C37 -129.9(16) . . . . ?
C13 Cd2 O5 C37 31.2(16) 7_556 . . . ?
O3 Cd2 O5 Cd2' -78.1(4) 7_556 . . . ?
O3 Cd2 O5 Cd2' 96.1(5) . . . . ?
O5 Cd2 O5 Cd2' 0.0 7_556 . . . ?
O4 Cd2 O5 Cd2' 96.2(5) . . . . ?
O4 Cd2 O5 Cd2' -125.8(3) 7_556 . . . ?
C13 Cd2 O5 Cd2' 97.2(3) . . . . ?
C13 Cd2 O5 Cd2' -101.6(3) 7_556 . . . ?
Cd2' Cd2 O5 Cd1 -116.2(4) . . . . ?
O3 Cd2 O5 Cd1 165.7(4) 7_556 . . . ?
O3 Cd2 O5 Cd1 -20.2(5) . . . . ?
O5 Cd2 O5 Cd1 -116.2(4) 7_556 . . . ?
O4 Cd2 O5 Cd1 -20.0(7) . . . . ?
O4 Cd2 O5 Cd1 118.0(5) 7_556 . . . ?
C13 Cd2 O5 Cd1 -19.0(5) . . . . ?
C13 Cd2 O5 Cd1 142.2(4) 7_556 . . . ?
O5 C37 O6 Cd1 -1.6(13) . . . . ?
C38 C37 O6 Cd1 178.1(10) . . . . ?
O1 Cd1 O6 C37 165.2(7) . . . . ?
O1W Cd1 O6 C37 82.6(10) . . . . ?
O5 Cd1 O6 C37 0.9(8) . . . . ?
O7 Cd1 O6 C37 -90.5(9) 2 . . . ?
O3 Cd1 O6 C37 -13.3(11) . . . . ?
O2 Cd1 O6 C37 175.6(9) . . . . ?
O8 C33 O7 Cd1 172(2) . . . 2 ?
C34 C33 O7 Cd1 33(4) . . . 2 ?
O10 C17 O9 C26 -91.7(8) . . . . ?
C31 C26 O9 C17 -101.6(9) . . . . ?
C27 C26 O9 C17 82.9(9) . . . . ?
C19 C18 O10 C17 -83.5(9) . . . . ?
C23 C18 O10 C17 101.0(8) . . . . ?
O9 C17 O10 C18 92.3(8) . . . . ?
C23 C22 O11 C25 -99.9(9) . . . . ?
C21 C22 O11 C25 83.4(10) . . . . ?
O12 C25 O11 C22 -93.0(9) . . . . ?
O11 C25 O12 C30 92.4(9) . . . 2 ?
O14 C5 O13 C12 -95.6(7) . . . 3_545 ?
C7 C8 O14 C5 -77.8(9) . . . . ?
C9 C8 O14 C5 104.3(8) . . . . ?
O13 C5 O14 C8 92.6(7) . . . . ?
C47 C46 O15 C41 81.5(9) . . . 3_545 ?
C45 C46 O15 C41 -102.5(9) . . . 3_545 ?
O15 C41 O16 C44 92.1(9) 4 . . . ?
C45 C44 O16 C41 100.5(9) . . . . ?
C43 C44 O16 C41 -79.3(10) . . . . ?
O17 C51 N1 C50 -18(3) . . . . ?
O17 C51 N1 C49 174(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.894
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.151
_database_code_depnum_ccdc_archive 'CCDC 1012007'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H96 O36 Zn4'
_chemical_formula_sum            'C96 H96 O36 Zn4'
_chemical_formula_weight         2087.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   17.6923(7)
_cell_length_b                   15.6746(7)
_cell_length_c                   42.5940(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11812.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13124
_cell_measurement_theta_min      3.4982
_cell_measurement_theta_max      67.8267

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48518
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         66
_reflns_number_total             15528
_reflns_number_gt                10762
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.
;

_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)+(0.1894P)²+10.6010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_number_reflns         15528
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2953
_refine_ls_wR_factor_gt          0.2696
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.018

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
Zn1 Zn 0.79726(11) -0.04705(14) 0.13654(4) 0.1047(7) Uani 1 1 d . . .
Zn2' Zn 0.5431(3) 0.0436(4) 0.16321(10) 0.0877(16) Uani 0.30 1 d P . .
Zn2 Zn 0.54753(11) -0.05754(16) 0.16204(4) 0.0751(6) Uani 0.70 1 d P . .
Zn3 Zn 0.48528(19) -0.4783(3) 0.16688(7) 0.1020(12) Uani 0.50 1 d P . .
Zn3' Zn 0.48504(15) -0.5800(2) 0.16522(5) 0.0727(7) Uani 0.50 1 d P . .
Zn4 Zn 0.23115(10) -0.57630(14) 0.13528(4) 0.1019(6) Uani 1 1 d . . .
C1 C 0.3934(6) -0.0119(8) 0.1831(2) 0.072(3) Uani 1 1 d U . .
C2 C 0.4151(5) -0.0236(7) 0.21632(19) 0.058(2) Uani 1 1 d . . .
H2A H 0.3792 0.0061 0.2296 0.070 Uiso 1 1 calc R . .
H2B H 0.4646 0.0015 0.2198 0.070 Uiso 1 1 calc R . .
C3 C 0.4173(5) -0.1165(7) 0.22535(17) 0.064(2) Uani 1 1 d . . .
H3A H 0.4514 -0.1471 0.2115 0.077 Uiso 1 1 calc R . .
H3B H 0.3673 -0.1412 0.2232 0.077 Uiso 1 1 calc R . .
C4 C 0.4452(5) -0.1251(7) 0.26051(17) 0.063(2) Uani 1 1 d . . .
H4 H 0.4927 -0.0935 0.2624 0.075 Uiso 1 1 calc R . .
C5 C 0.5295(6) -0.1016(9) 0.3267(2) 0.086(4) Uani 1 1 d . . .
H5A H 0.4934 -0.1334 0.3392 0.103 Uiso 1 1 calc R . .
H5B H 0.5695 -0.0826 0.3406 0.103 Uiso 1 1 calc R . .
C6 C 0.4152(5) -0.0384(7) 0.3091(2) 0.063(2) Uani 1 1 d . . .
C7 C 0.3870(5) -0.0826(6) 0.28259(17) 0.055(2) Uani 1 1 d . . .
C8 C 0.3098(4) -0.0875(6) 0.27836(17) 0.0480(18) Uani 1 1 d . . .
H8 H 0.2906 -0.1181 0.2614 0.058 Uiso 1 1 calc R . .
C9 C 0.2614(5) -0.0484(6) 0.29847(19) 0.054(2) Uani 1 1 d . . .
C10 C 0.2885(5) -0.0091(6) 0.32486(19) 0.052(2) Uani 1 1 d . . .
C11 C 0.3678(6) 0.0013(6) 0.3300(2) 0.062(3) Uani 1 1 d . . .
C12 C 0.3974(7) 0.0549(9) 0.3569(2) 0.091(4) Uani 1 1 d . . .
H12A H 0.3557 0.0761 0.3691 0.137 Uiso 1 1 calc R . .
H12B H 0.4259 0.1021 0.3487 0.137 Uiso 1 1 calc R . .
H12C H 0.4294 0.0206 0.3700 0.137 Uiso 1 1 calc R . .
C13 C 0.1169(9) 0.0291(10) 0.2112(3) 0.093(5) Uani 1 1 d . . .
C14 C 0.1624(7) 0.0281(7) 0.2429(2) 0.074(3) Uani 1 1 d . . .
H14A H 0.2161 0.0326 0.2387 0.089 Uiso 1 1 calc R . .
H14B H 0.1476 0.0764 0.2558 0.089 Uiso 1 1 calc R . .
C15 C 0.1458(6) -0.0558(6) 0.2606(2) 0.063(2) Uani 1 1 d . . .
H15A H 0.0917 -0.0657 0.2606 0.075 Uiso 1 1 calc R . .
H15B H 0.1695 -0.1026 0.2495 0.075 Uiso 1 1 calc R . .
C16 C 0.1742(5) -0.0548(5) 0.29434(18) 0.0492(18) Uani 1 1 d . . .
H16 H 0.1519 -0.0048 0.3046 0.059 Uiso 1 1 calc R . .
C17 C 0.2043(6) -0.0212(7) 0.3687(2) 0.068(3) Uani 1 1 d . . .
H17A H 0.2367 -0.0700 0.3726 0.081 Uiso 1 1 calc R . .
H17B H 0.1994 0.0102 0.3882 0.081 Uiso 1 1 calc R . .
C18 C 0.1328(5) -0.1275(6) 0.34395(19) 0.057(2) Uani 1 1 d . . .
C19 C 0.1474(4) -0.1331(5) 0.31236(17) 0.0468(17) Uani 1 1 d . . .
C20 C 0.1424(4) -0.2147(5) 0.29815(17) 0.0480(18) Uani 1 1 d . . .
H20 H 0.1561 -0.2202 0.2772 0.058 Uiso 1 1 calc R . .
C21 C 0.1185(4) -0.2853(7) 0.3138(2) 0.062(2) Uani 1 1 d . . .
C22 C 0.1002(4) -0.2768(6) 0.34550(19) 0.054(2) Uani 1 1 d . . .
C23 C 0.1052(4) -0.1986(6) 0.36121(19) 0.057(2) Uani 1 1 d . . .
C24 C 0.0844(7) -0.1867(7) 0.3956(2) 0.076(3) Uani 1 1 d . . .
H24A H 0.0924 -0.1283 0.4015 0.114 Uiso 1 1 calc R . .
H24B H 0.1155 -0.2231 0.4084 0.114 Uiso 1 1 calc R . .
H24C H 0.0322 -0.2013 0.3987 0.114 Uiso 1 1 calc R . .
C25 C 0.0535(8) -0.4533(12) 0.2162(3) 0.103(4) Uani 1 1 d U . .
C26 C 0.0917(6) -0.4557(9) 0.2488(2) 0.086(4) Uani 1 1 d . . .
H26A H 0.0646 -0.4953 0.2622 0.103 Uiso 1 1 calc R . .
H26B H 0.1430 -0.4767 0.2465 0.103 Uiso 1 1 calc R . .
C27 C 0.0937(5) -0.3714(7) 0.26404(17) 0.064(2) Uani 1 1 d . . .
H27A H 0.0440 -0.3457 0.2624 0.077 Uiso 1 1 calc R . .
H27B H 0.1288 -0.3353 0.2526 0.077 Uiso 1 1 calc R . .
C28 C 0.1171(5) -0.3726(6) 0.29901(17) 0.057(2) Uani 1 1 d . . .
H28 H 0.0785 -0.4056 0.3102 0.068 Uiso 1 1 calc R . .
C29 C 0.1338(5) -0.4006(7) 0.37395(19) 0.066(3) Uani 1 1 d . . .
H29A H 0.1798 -0.3673 0.3757 0.079 Uiso 1 1 calc R . .
H29B H 0.1206 -0.4202 0.3948 0.079 Uiso 1 1 calc R . .
C30 C 0.2032(5) -0.4637(6) 0.3325(2) 0.055(2) Uani 1 1 d . . .
C31 C 0.1925(5) -0.4163(5) 0.30527(17) 0.0523(19) Uani 1 1 d . . .
C32 C 0.2500(5) -0.4118(6) 0.28399(16) 0.0507(19) Uani 1 1 d . . .
H32 H 0.2422 -0.3805 0.2657 0.061 Uiso 1 1 calc R . .
C33 C 0.3205(5) -0.4519(6) 0.28821(17) 0.0508(19) Uani 1 1 d . . .
C34 C 0.3268(5) -0.4970(6) 0.3173(2) 0.057(2) Uani 1 1 d . . .
C35 C 0.2693(6) -0.5037(6) 0.33844(19) 0.056(2) Uani 1 1 d . . .
C36 C 0.2839(7) -0.5544(9) 0.3684(3) 0.090(4) Uani 1 1 d . . .
H36A H 0.3344 -0.5766 0.3680 0.136 Uiso 1 1 calc R . .
H36B H 0.2486 -0.6008 0.3697 0.136 Uiso 1 1 calc R . .
H36C H 0.2778 -0.5178 0.3863 0.136 Uiso 1 1 calc R . .
C37 C 0.3249(7) -0.5380(8) 0.1866(2) 0.076(3) Uani 1 1 d . . .
C38 C 0.3423(7) -0.5315(9) 0.2203(2) 0.084(3) Uani 1 1 d . . .
H38A H 0.2980 -0.5493 0.2321 0.101 Uiso 1 1 calc R . .
H38B H 0.3826 -0.5713 0.2251 0.101 Uiso 1 1 calc R . .
C39 C 0.3648(6) -0.4472(7) 0.23145(19) 0.067(2) Uani 1 1 d . . .
H39A H 0.3236 -0.4076 0.2278 0.080 Uiso 1 1 calc R . .
H39B H 0.4078 -0.4279 0.2192 0.080 Uiso 1 1 calc R . .
C40 C 0.3857(5) -0.4443(6) 0.26589(19) 0.057(2) Uani 1 1 d . . .
H40 H 0.4187 -0.4934 0.2698 0.068 Uiso 1 1 calc R . .
C41 C 0.4569(5) -0.4872(8) 0.3328(3) 0.073(3) Uani 1 1 d . . .
H41A H 0.4359 -0.4398 0.3446 0.087 Uiso 1 1 calc R . .
H41B H 0.4875 -0.5204 0.3473 0.087 Uiso 1 1 calc R . .
C42 C 0.4896(5) -0.3742(7) 0.2981(2) 0.062(2) Uani 1 1 d . . .
C43 C 0.4314(4) -0.3644(6) 0.27474(16) 0.054(2) Uani 1 1 d . . .
C44 C 0.4184(4) -0.2855(6) 0.26276(16) 0.052(2) Uani 1 1 d . . .
H44 H 0.3803 -0.2790 0.2479 0.062 Uiso 1 1 calc R . .
C45 C 0.4594(4) -0.2142(6) 0.27166(18) 0.052(2) Uani 1 1 d . . .
C46 C 0.5178(5) -0.2245(7) 0.2946(2) 0.064(2) Uani 1 1 d . . .
C47 C 0.5316(5) -0.3052(8) 0.3071(2) 0.071(3) Uani 1 1 d . . .
C48 C 0.5952(5) -0.3158(8) 0.3312(2) 0.075(3) Uani 1 1 d . . .
H48A H 0.6182 -0.2613 0.3352 0.113 Uiso 1 1 calc R . .
H48B H 0.6326 -0.3544 0.3231 0.113 Uiso 1 1 calc R . .
H48C H 0.5748 -0.3381 0.3504 0.113 Uiso 1 1 calc R . .
C49 C 0.6387(6) -0.0043(8) 0.1139(2) 0.071(3) Uani 1 1 d U . .
C50 C 0.6640(6) 0.0075(8) 0.0800(2) 0.074(3) Uani 1 1 d . . .
H50A H 0.6270 -0.0178 0.0661 0.089 Uiso 1 1 calc R . .
H50B H 0.7117 -0.0217 0.0768 0.089 Uiso 1 1 calc R . .
C51 C 0.6734(6) 0.1034(7) 0.07191(19) 0.069(3) Uani 1 1 d . . .
H51A H 0.6259 0.1331 0.0751 0.083 Uiso 1 1 calc R . .
H51B H 0.7111 0.1290 0.0855 0.083 Uiso 1 1 calc R . .
C52 C 0.6976(4) 0.1114(6) 0.03849(17) 0.0503(19) Uani 1 1 d . . .
H52 H 0.7444 0.0784 0.0364 0.060 Uiso 1 1 calc R . .
C53 C 0.7809(5) 0.0935(6) -0.0286(2) 0.062(2) Uani 1 1 d . . .
H53A H 0.7463 0.1283 -0.0408 0.074 Uiso 1 1 calc R . .
H53B H 0.8199 0.0730 -0.0427 0.074 Uiso 1 1 calc R . .
C54 C 0.6664(5) 0.0330(6) -0.0111(2) 0.057(2) Uani 1 1 d . . .
C55 C 0.6421(5) 0.0742(6) 0.01538(17) 0.056(2) Uani 1 1 d . . .
C56 C 0.5630(4) 0.0810(5) 0.01974(15) 0.0456(17) Uani 1 1 d . . .
H56 H 0.5455 0.1086 0.0376 0.055 Uiso 1 1 calc R . .
C57 C 0.5096(5) 0.0485(5) -0.00133(16) 0.0490(19) Uani 1 1 d . . .
C58 C 0.5390(7) 0.0059(6) -0.02789(19) 0.063(3) Uani 1 1 d . . .
C59 C 0.6151(6) -0.0032(7) -0.0334(3) 0.069(3) Uani 1 1 d . . .
C60 C 0.6457(8) -0.0497(8) -0.0612(2) 0.090(4) Uani 1 1 d . . .
H60A H 0.7000 -0.0481 -0.0608 0.134 Uiso 1 1 calc R . .
H60B H 0.6279 -0.0229 -0.0801 0.134 Uiso 1 1 calc R . .
H60C H 0.6289 -0.1079 -0.0607 0.134 Uiso 1 1 calc R . .
C61 C 0.3678(6) -0.0160(10) 0.0875(2) 0.077(3) Uani 1 1 d . . .
C62 C 0.4109(6) -0.0175(8) 0.0549(2) 0.075(3) Uani 1 1 d . . .
H62A H 0.4644 -0.0259 0.0586 0.090 Uiso 1 1 calc R . .
H62B H 0.3927 -0.0652 0.0425 0.090 Uiso 1 1 calc R . .
C63 C 0.3997(4) 0.0620(7) 0.03731(18) 0.057(2) Uani 1 1 d . . .
H63A H 0.4260 0.1075 0.0482 0.068 Uiso 1 1 calc R . .
H63B H 0.3462 0.0758 0.0375 0.068 Uiso 1 1 calc R . .
C64 C 0.4269(5) 0.0604(6) 0.00279(18) 0.055(2) Uani 1 1 d . . .
H64 H 0.4017 0.0124 -0.0076 0.066 Uiso 1 1 calc R . .
C65 C 0.4565(7) 0.0321(7) -0.07132(19) 0.068(3) Uani 1 1 d . . .
H65A H 0.4899 0.0809 -0.0731 0.081 Uiso 1 1 calc R . .
H65B H 0.4535 0.0054 -0.0918 0.081 Uiso 1 1 calc R . .
C66 C 0.3812(5) 0.1365(6) -0.04594(18) 0.054(2) Uani 1 1 d . . .
C67 C 0.4014(4) 0.1420(6) -0.01386(16) 0.051(2) Uani 1 1 d . . .
C68 C 0.3986(4) 0.2162(6) 0.00076(18) 0.055(2) Uani 1 1 d . . .
H68 H 0.4122 0.2186 0.0218 0.067 Uiso 1 1 calc R . .
C69 C 0.3758(4) 0.2927(6) -0.01447(16) 0.0472(19) Uani 1 1 d . . .
C70 C 0.3562(4) 0.2871(6) -0.04636(18) 0.056(2) Uani 1 1 d . . .
C71 C 0.3592(5) 0.2123(6) -0.06193(17) 0.0530(19) Uani 1 1 d . . .
C72 C 0.3341(7) 0.2043(7) -0.09686(19) 0.072(3) Uani 1 1 d . . .
H72A H 0.3400 0.1463 -0.1037 0.108 Uiso 1 1 calc R . .
H72B H 0.3648 0.2409 -0.1097 0.108 Uiso 1 1 calc R . .
H72C H 0.2821 0.2208 -0.0988 0.108 Uiso 1 1 calc R . .
C73 C 0.3069(7) 0.4629(10) 0.0859(3) 0.084(3) Uani 1 1 d U . .
C74 C 0.3480(5) 0.4569(6) 0.0543(2) 0.062(2) Uani 1 1 d . . .
H74A H 0.3251 0.4985 0.0404 0.075 Uiso 1 1 calc R . .
H74B H 0.3998 0.4750 0.0577 0.075 Uiso 1 1 calc R . .
C75 C 0.3507(5) 0.3749(6) 0.03726(19) 0.056(2) Uani 1 1 d . . .
H75A H 0.3010 0.3489 0.0385 0.067 Uiso 1 1 calc R . .
H75B H 0.3856 0.3376 0.0482 0.067 Uiso 1 1 calc R . .
C76 C 0.3742(4) 0.3775(6) 0.00231(17) 0.0470(18) Uani 1 1 d . . .
H76 H 0.3372 0.4133 -0.0086 0.056 Uiso 1 1 calc R . .
C77 C 0.3934(5) 0.4128(7) -0.0726(2) 0.065(2) Uani 1 1 d . . .
H77A H 0.4387 0.3786 -0.0750 0.078 Uiso 1 1 calc R . .
H77B H 0.3808 0.4363 -0.0930 0.078 Uiso 1 1 calc R . .
C78 C 0.4667(4) 0.4678(6) -0.03009(18) 0.0520(19) Uani 1 1 d . . .
C79 C 0.4517(5) 0.4192(5) -0.00235(16) 0.0486(18) Uani 1 1 d . . .
C80 C 0.5103(4) 0.4106(6) 0.01876(17) 0.0492(18) Uani 1 1 d . . .
H80 H 0.5019 0.3799 0.0371 0.059 Uiso 1 1 calc R . .
C81 C 0.5831(5) 0.4463(6) 0.01368(19) 0.053(2) Uani 1 1 d . . .
C82 C 0.5928(5) 0.4926(6) -0.0137(2) 0.053(2) Uani 1 1 d . . .
C83 C 0.5354(4) 0.5060(6) -0.0364(2) 0.051(2) Uani 1 1 d . . .
C84 C 0.5509(7) 0.5577(8) -0.0654(2) 0.079(3) Uani 1 1 d . . .
H84A H 0.6020 0.5783 -0.0649 0.119 Uiso 1 1 calc R . .
H84B H 0.5167 0.6052 -0.0663 0.119 Uiso 1 1 calc R . .
H84C H 0.5440 0.5226 -0.0837 0.119 Uiso 1 1 calc R . .
C85 C 0.5769(5) 0.5080(8) 0.1167(2) 0.070(3) Uani 1 1 d . . .
C86 C 0.5973(7) 0.5159(7) 0.0823(2) 0.073(3) Uani 1 1 d . . .
H86A H 0.6378 0.5570 0.0796 0.088 Uiso 1 1 calc R . .
H86B H 0.5539 0.5352 0.0703 0.088 Uiso 1 1 calc R . .
C87 C 0.6228(5) 0.4277(6) 0.07067(18) 0.057(2) Uani 1 1 d . . .
H87A H 0.6651 0.4080 0.0832 0.068 Uiso 1 1 calc R . .
H87B H 0.5817 0.3872 0.0731 0.068 Uiso 1 1 calc R . .
C88 C 0.6459(4) 0.4325(6) 0.03642(17) 0.0474(18) Uani 1 1 d . . .
H88 H 0.6800 0.4815 0.0344 0.057 Uiso 1 1 calc R . .
C89 C 0.7214(5) 0.4770(9) -0.0320(2) 0.079(3) Uani 1 1 d . . .
H89A H 0.6987 0.4304 -0.0436 0.095 Uiso 1 1 calc R . .
H89B H 0.7523 0.5097 -0.0465 0.095 Uiso 1 1 calc R . .
C90 C 0.7471(5) 0.3613(7) 0.00371(19) 0.060(2) Uani 1 1 d . . .
C91 C 0.6903(4) 0.3540(7) 0.02596(18) 0.058(2) Uani 1 1 d . . .
C92 C 0.6762(4) 0.2719(7) 0.03770(19) 0.057(2) Uani 1 1 d . . .
H92 H 0.6388 0.2643 0.0528 0.069 Uiso 1 1 calc R . .
C93 C 0.7161(4) 0.2036(7) 0.02751(18) 0.057(2) Uani 1 1 d . . .
C94 C 0.7730(5) 0.2135(7) 0.00538(19) 0.064(3) Uani 1 1 d . . .
C95 C 0.7908(5) 0.2952(6) -0.0067(2) 0.061(2) Uani 1 1 d . . .
C96 C 0.8558(7) 0.3089(10) -0.0299(3) 0.109(5) Uani 1 1 d . . .
H96A H 0.8801 0.2553 -0.0341 0.163 Uiso 1 1 calc R . .
H96B H 0.8918 0.3479 -0.0210 0.163 Uiso 1 1 calc R . .
H96C H 0.8363 0.3321 -0.0491 0.163 Uiso 1 1 calc R . .
O1 O 0.4405(4) -0.0083(7) 0.16287(16) 0.098(3) Uani 1 1 d . . .
O2 O 0.3243(5) 0.0000(8) 0.1778(2) 0.112(3) Uani 1 1 d . . .
O3 O 0.1033(6) 0.0951(8) 0.1996(2) 0.122(4) Uani 1 1 d . . .
O4 O 0.0958(6) -0.0348(9) 0.1990(2) 0.113(3) Uani 1 1 d . . .
O5 O 0.0305(7) -0.3944(10) 0.2045(2) 0.148(5) Uani 1 1 d U . .
O6 O 0.0413(6) -0.5350(9) 0.2043(2) 0.126(4) Uani 1 1 d . . .
O7 O 0.2623(4) -0.5392(8) 0.17775(18) 0.109(3) Uani 1 1 d . . .
O8 O 0.3776(5) -0.5341(9) 0.16638(18) 0.133(4) Uani 1 1 d . . .
O9 O 0.3478(6) -0.0814(9) 0.1004(2) 0.081(4) Uani 0.60 1 d P . .
O9' O 0.2953(7) -0.0711(8) 0.1334(4) 0.049(3) Uiso 0.40 1 d P . .
O11 O 0.5746(4) -0.0076(10) 0.12105(17) 0.142(5) Uani 1 1 d . . .
O10 O 0.3520(6) 0.0545(9) 0.09779(19) 0.116(4) Uani 1 1 d . . .
O12 O 0.6897(5) -0.0230(11) 0.13480(19) 0.181(7) Uani 1 1 d . . .
O13 O 0.6278(4) 0.5235(7) 0.13673(18) 0.099(3) Uani 1 1 d . . .
O14 O 0.5123(6) 0.4794(9) 0.12498(19) 0.125(4) Uani 1 1 d . . .
O15 O 0.2838(7) 0.3924(9) 0.0949(2) 0.134(4) Uani 1 1 d . . .
O16 O 0.2950(6) 0.5202(7) 0.1002(2) 0.060(3) Uani 0.60 1 d P . .
O16' O 0.2408(6) -0.4731(6) 0.1347(3) 0.029(2) Uiso 0.40 1 d P . .
O17 O 0.5605(3) -0.1564(5) 0.30395(16) 0.0701(18) Uani 1 1 d . . .
O18 O 0.4939(3) -0.0312(5) 0.31423(14) 0.0644(17) Uani 1 1 d . . .
O19 O 0.2402(4) 0.0327(4) 0.34580(14) 0.0636(16) Uani 1 1 d . . .
O20 O 0.1344(4) -0.0498(4) 0.35973(13) 0.0666(17) Uani 1 1 d . . .
O21 O 0.0761(3) -0.3478(5) 0.36293(14) 0.0652(16) Uani 1 1 d . . .
O22 O 0.1482(3) -0.4712(4) 0.35522(12) 0.0564(14) Uani 1 1 d . . .
O23 O 0.3983(4) -0.5375(5) 0.32286(14) 0.0667(17) Uani 1 1 d . . .
O24 O 0.5035(3) -0.4549(5) 0.31021(14) 0.0658(17) Uani 1 1 d . . .
O25 O 0.8152(4) 0.1457(5) -0.00521(14) 0.0723(18) Uani 1 1 d . . .
O26 O 0.7413(4) 0.0233(5) -0.01659(16) 0.0749(19) Uani 1 1 d . . .
O27 O 0.4880(4) -0.0263(4) -0.04995(14) 0.0700(18) Uani 1 1 d . . .
O28 O 0.3837(4) 0.0610(4) -0.06272(14) 0.0593(15) Uani 1 1 d . . .
O29 O 0.3342(3) 0.3604(4) -0.06247(13) 0.0594(15) Uani 1 1 d . . .
O30 O 0.4082(4) 0.4795(4) -0.05187(13) 0.0628(16) Uani 1 1 d . . .
O31 O 0.6620(4) 0.5316(5) -0.01923(15) 0.0676(17) Uani 1 1 d . . .
O32 O 0.7671(3) 0.4440(4) -0.00813(15) 0.0643(16) Uani 1 1 d . . .
O1W O 0.7852(11) -0.1690(11) 0.1485(4) 0.194(6) Uani 1 1 d U . .
O2W O 0.5097(9) -0.1839(11) 0.1497(3) 0.178(6) Uani 1 1 d . . .
O3W O 0.458(2) -0.3468(18) 0.1555(5) 0.172(12) Uani 0.50 1 d P . .
O3W' O 0.4871(17) -0.694(2) 0.1495(5) 0.173(12) Uani 0.50 1 d P . .
O4W O 0.2075(12) -0.7002(12) 0.1448(4) 0.224(9) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Zn1 O9' 1.857(13) 3 ?
Zn1 O10 1.917(8) 3 ?
Zn1 O12 1.942(10) . ?
Zn1 O2 1.967(8) 3 ?
Zn1 O1W 1.990(16) . ?
Zn2' Zn2 1.589(7) . ?
Zn2' O4 1.792(10) 3 ?
Zn2' O1 1.989(9) . ?
Zn2' O11 2.045(10) . ?
Zn2 O3 1.970(11) 3 ?
Zn2 O11 1.973(9) . ?
Zn2 O1 2.044(8) . ?
Zn2 O2W 2.155(15) . ?
Zn2 O4 2.302(10) 3 ?
Zn2 C13 2.466(13) 3 ?
Zn3 Zn3' 1.596(5) . ?
Zn3 O6 1.888(11) 3_545 ?
Zn3 O14 1.963(9) 1_545 ?
Zn3 O8 2.096(10) . ?
Zn3 O3W 2.17(3) . ?
Zn3' O5 1.897(10) 3_545 ?
Zn3' O3W' 1.91(3) . ?
Zn3' O14 2.010(10) 1_545 ?
Zn3' O8 2.033(10) . ?
Zn3' C25 2.539(15) 3_545 ?
Zn4 O16' 1.627(10) . ?
Zn4 O7 1.978(8) . ?
Zn4 O13 2.009(7) 3_455 ?
Zn4 O15 2.018(10) 1_545 ?
Zn4 O4W 2.029(17) . ?
Zn4 O16 2.408(12) 1_545 ?
Zn4 C73 2.570(14) 1_545 ?
C1 O1 1.201(12) . ?
C1 O2 1.258(14) . ?
C1 C2 1.476(13) . ?
C2 C3 1.508(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.582(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C45 1.495(13) . ?
C4 C7 1.545(13) . ?
C4 H4 0.9800 . ?
C5 O18 1.378(14) . ?
C5 O17 1.407(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.372(14) . ?
C6 C7 1.416(12) . ?
C6 O18 1.412(10) . ?
C7 C8 1.380(10) . ?
C8 C9 1.358(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(12) . ?
C9 C16 1.556(12) . ?
C10 O19 1.398(10) . ?
C10 C11 1.429(14) . ?
C11 C12 1.516(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O3 1.170(15) . ?
C13 O4 1.188(18) . ?
C13 C14 1.574(17) . ?
C13 Zn2 2.466(13) 3_455 ?
C14 C15 1.542(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.523(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.522(12) . ?
C16 H16 0.9800 . ?
C17 O20 1.370(13) . ?
C17 O19 1.436(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.373(11) . ?
C18 O20 1.390(12) . ?
C18 C23 1.423(13) . ?
C19 C20 1.418(12) . ?
C20 C21 1.360(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(11) . ?
C21 C28 1.507(14) . ?
C22 C23 1.399(13) . ?
C22 O21 1.404(10) . ?
C23 C24 1.522(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.13(2) . ?
C25 O6 1.395(19) . ?
C25 C26 1.546(16) . ?
C25 Zn3' 2.539(15) 3_445 ?
C26 C27 1.473(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.546(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.523(12) . ?
C28 H28 0.9800 . ?
C29 O22 1.388(12) . ?
C29 O21 1.396(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.350(13) . ?
C30 O22 1.379(11) . ?
C30 C31 1.391(12) . ?
C31 C32 1.364(12) . ?
C32 C33 1.409(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(12) . ?
C33 C40 1.500(12) . ?
C34 C35 1.364(13) . ?
C34 O23 1.434(11) . ?
C35 C36 1.525(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O7 1.169(14) . ?
C37 O8 1.271(14) . ?
C37 C38 1.474(14) . ?
C38 C39 1.459(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.513(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C43 1.537(13) . ?
C40 H40 0.9800 . ?
C41 O24 1.366(12) . ?
C41 O23 1.370(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.367(14) . ?
C42 O24 1.387(12) . ?
C42 C43 1.441(11) . ?
C43 C44 1.357(13) . ?
C44 C45 1.385(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.433(11) . ?
C46 O17 1.367(12) . ?
C46 C47 1.393(15) . ?
C47 C48 1.532(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O11 1.175(13) . ?
C49 O12 1.302(14) . ?
C49 C50 1.520(13) . ?
C50 C51 1.552(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.491(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C55 1.508(11) . ?
C52 C93 1.554(13) . ?
C52 H52 0.9800 . ?
C53 O26 1.401(12) . ?
C53 O25 1.423(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O26 1.354(12) . ?
C54 C55 1.370(12) . ?
C54 C59 1.429(15) . ?
C55 C56 1.415(12) . ?
C56 C57 1.399(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.414(12) . ?
C57 C64 1.485(13) . ?
C58 C59 1.373(15) . ?
C58 O27 1.398(11) . ?
C59 C60 1.494(15) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O10 1.223(16) . ?
C61 O9 1.215(17) . ?
C61 C62 1.582(14) . ?
C62 C63 1.469(15) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.547(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C67 1.530(13) . ?
C64 H64 0.9800 . ?
C65 O28 1.413(13) . ?
C65 O27 1.406(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 O28 1.383(11) . ?
C66 C67 1.415(10) . ?
C66 C71 1.424(12) . ?
C67 C68 1.321(13) . ?
C68 C69 1.421(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.405(10) . ?
C69 C76 1.509(12) . ?
C70 C71 1.347(13) . ?
C70 O29 1.394(11) . ?
C71 C72 1.558(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O16 1.106(16) . ?
C73 O15 1.239(17) . ?
C73 C74 1.532(16) . ?
C73 Zn4 2.570(14) 1_565 ?
C74 C75 1.477(13) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.546(11) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C79 1.532(11) . ?
C76 H76 0.9800 . ?
C77 O30 1.393(12) . ?
C77 O29 1.398(11) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C83 1.381(12) . ?
C78 O30 1.402(10) . ?
C78 C79 1.431(11) . ?
C79 C80 1.380(11) . ?
C80 C81 1.420(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.383(12) . ?
C81 C88 1.490(12) . ?
C82 O31 1.388(10) . ?
C82 C83 1.419(12) . ?
C83 C84 1.504(13) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 O13 1.264(12) . ?
C85 O14 1.277(14) . ?
C85 C86 1.514(13) . ?
C86 C87 1.536(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.517(11) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C91 1.527(13) . ?
C88 H88 0.9800 . ?
C89 O32 1.397(13) . ?
C89 O31 1.461(13) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C95 1.367(13) . ?
C90 C91 1.386(11) . ?
C90 O32 1.435(12) . ?
C91 C92 1.402(14) . ?
C92 C93 1.354(13) . ?
C92 H92 0.9300 . ?
C93 C94 1.388(11) . ?
C94 O25 1.376(12) . ?
C94 C95 1.416(14) . ?
C95 C96 1.532(12) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
O2 Zn1 1.967(8) 3_455 ?
O3 Zn2 1.970(11) 3_455 ?
O4 Zn2' 1.792(10) 3_455 ?
O4 Zn2 2.302(10) 3_455 ?
O5 Zn3' 1.897(10) 3_445 ?
O6 Zn3 1.888(11) 3_445 ?
O9 O9' 1.693(18) . ?
O9' Zn1 1.857(13) 3_455 ?
O10 Zn1 1.917(8) 3_455 ?
O13 Zn4 2.009(7) 3 ?
O14 Zn3 1.963(9) 1_565 ?
O14 Zn3' 2.010(10) 1_565 ?
O15 Zn4 2.018(10) 1_565 ?
O16 O16' 1.759(14) 1_565 ?
O16 Zn4 2.408(12) 1_565 ?
O16' O16 1.759(14) 1_545 ?

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
O9' Zn1 O10 90.5(6) 3 3 ?
O9' Zn1 O12 77.6(6) 3 . ?
O10 Zn1 O12 118.3(4) 3 . ?
O9' Zn1 O2 72.3(6) 3 3 ?
O10 Zn1 O2 132.1(4) 3 3 ?
O12 Zn1 O2 101.5(4) . 3 ?
O9' Zn1 O1W 167.1(7) 3 . ?
O10 Zn1 O1W 102.4(7) 3 . ?
O12 Zn1 O1W 95.2(7) . . ?
O2 Zn1 O1W 99.1(6) 3 . ?
Zn2 Zn2' O4 85.6(5) . 3 ?
Zn2 Zn2' O1 68.6(4) . . ?
O4 Zn2' O1 116.7(5) 3 . ?
Zn2 Zn2' O11 64.3(4) . . ?
O4 Zn2' O11 125.1(5) 3 . ?
O1 Zn2' O11 94.7(4) . . ?
Zn2' Zn2 O3 107.3(4) . 3 ?
Zn2' Zn2 O11 69.1(5) . . ?
O3 Zn2 O11 135.7(4) 3 . ?
Zn2' Zn2 O1 65.0(3) . . ?
O3 Zn2 O1 124.3(4) 3 . ?
O11 Zn2 O1 95.2(4) . . ?
Zn2' Zn2 O2W 155.5(5) . . ?
O3 Zn2 O2W 94.5(6) 3 . ?
O11 Zn2 O2W 103.0(6) . . ?
O1 Zn2 O2W 93.6(6) . . ?
Zn2' Zn2 O4 50.9(4) . 3 ?
O3 Zn2 O4 56.4(4) 3 3 ?
O11 Zn2 O4 105.4(5) . 3 ?
O1 Zn2 O4 95.4(4) . 3 ?
O2W Zn2 O4 149.2(6) . 3 ?
Zn2' Zn2 C13 79.5(4) . 3 ?
O3 Zn2 C13 27.8(5) 3 3 ?
O11 Zn2 C13 123.9(4) . 3 ?
O1 Zn2 C13 112.2(4) . 3 ?
O2W Zn2 C13 121.8(6) . 3 ?
O4 Zn2 C13 28.6(4) 3 3 ?
Zn3' Zn3 O6 98.6(5) . 3_545 ?
Zn3' Zn3 O14 67.8(4) . 1_545 ?
O6 Zn3 O14 132.5(5) 3_545 1_545 ?
Zn3' Zn3 O8 65.2(4) . . ?
O6 Zn3 O8 122.2(4) 3_545 . ?
O14 Zn3 O8 94.1(4) 1_545 . ?
Zn3' Zn3 O3W 159.6(9) . . ?
O6 Zn3 O3W 101.6(9) 3_545 . ?
O14 Zn3 O3W 99.9(8) 1_545 . ?
O8 Zn3 O3W 100.9(10) . . ?
Zn3 Zn3' O5 99.8(5) . 3_545 ?
Zn3 Zn3' O3W' 162.0(8) . . ?
O5 Zn3' O3W' 95.9(8) 3_545 . ?
Zn3 Zn3' O14 64.8(4) . 1_545 ?
O5 Zn3' O14 138.3(6) 3_545 1_545 ?
O3W' Zn3' O14 97.5(9) . 1_545 ?
Zn3 Zn3' O8 69.4(4) . . ?
O5 Zn3' O8 116.7(5) 3_545 . ?
O3W' Zn3' O8 111.0(10) . . ?
O14 Zn3' O8 94.7(4) 1_545 . ?
Zn3 Zn3' C25 75.8(4) . 3_545 ?
O5 Zn3' C25 24.3(6) 3_545 3_545 ?
O3W' Zn3' C25 118.9(8) . 3_545 ?
O14 Zn3' C25 121.3(5) 1_545 3_545 ?
O8 Zn3' C25 110.6(4) . 3_545 ?
O16' Zn4 O7 72.1(5) . . ?
O16' Zn4 O13 71.7(5) . 3_455 ?
O7 Zn4 O13 96.0(4) . 3_455 ?
O16' Zn4 O15 100.4(6) . 1_545 ?
O7 Zn4 O15 136.3(4) . 1_545 ?
O13 Zn4 O15 123.1(4) 3_455 1_545 ?
O16' Zn4 O4W 167.7(6) . . ?
O7 Zn4 O4W 99.0(7) . . ?
O13 Zn4 O4W 101.6(7) 3_455 . ?
O15 Zn4 O4W 91.9(6) 1_545 . ?
O16' Zn4 O16 46.9(4) . 1_545 ?
O7 Zn4 O16 104.6(4) . 1_545 ?
O13 Zn4 O16 100.8(3) 3_455 1_545 ?
O15 Zn4 O16 53.6(4) 1_545 1_545 ?
O4W Zn4 O16 145.4(5) . 1_545 ?
O16' Zn4 C73 72.3(5) . 1_545 ?
O7 Zn4 C73 122.2(4) . 1_545 ?
O13 Zn4 C73 113.7(4) 3_455 1_545 ?
O15 Zn4 C73 28.2(5) 1_545 1_545 ?
O4W Zn4 C73 120.0(6) . 1_545 ?
O16 Zn4 C73 25.4(4) 1_545 1_545 ?
O1 C1 O2 122.6(9) . . ?
O1 C1 C2 120.9(10) . . ?
O2 C1 C2 116.3(9) . . ?
C1 C2 C3 111.8(9) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 109.4(8) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C45 C4 C7 108.7(6) . . ?
C45 C4 C3 115.6(8) . . ?
C7 C4 C3 109.4(7) . . ?
C45 C4 H4 107.6 . . ?
C7 C4 H4 107.6 . . ?
C3 C4 H4 107.6 . . ?
O18 C5 O17 113.7(8) . . ?
O18 C5 H5A 108.8 . . ?
O17 C5 H5A 108.8 . . ?
O18 C5 H5B 108.8 . . ?
O17 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 121.5(8) . . ?
C11 C6 O18 117.8(8) . . ?
C7 C6 O18 120.6(9) . . ?
C8 C7 C6 118.7(8) . . ?
C8 C7 C4 123.7(7) . . ?
C6 C7 C4 117.5(7) . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 C16 121.7(7) . . ?
C10 C9 C16 118.0(7) . . ?
C9 C10 O19 121.4(8) . . ?
C9 C10 C11 121.4(8) . . ?
O19 C10 C11 116.7(8) . . ?
C6 C11 C10 116.8(8) . . ?
C6 C11 C12 122.0(10) . . ?
C10 C11 C12 121.2(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 119.8(15) . . ?
O3 C13 C14 118.4(15) . . ?
O4 C13 C14 121.8(11) . . ?
O3 C13 Zn2 51.8(8) . 3_455 ?
O4 C13 Zn2 68.0(9) . 3_455 ?
C14 C13 Zn2 170.2(11) . 3_455 ?
C15 C14 C13 109.3(11) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 112.9(9) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C19 111.5(7) . . ?
C15 C16 C9 115.7(7) . . ?
C19 C16 C9 107.7(6) . . ?
C15 C16 H16 107.2 . . ?
C19 C16 H16 107.2 . . ?
C9 C16 H16 107.2 . . ?
O20 C17 O19 113.8(8) . . ?
O20 C17 H17A 108.8 . . ?
O19 C17 H17A 108.8 . . ?
O20 C17 H17B 108.8 . . ?
O19 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 O20 121.7(8) . . ?
C19 C18 C23 121.4(9) . . ?
O20 C18 C23 116.3(7) . . ?
C18 C19 C20 117.7(8) . . ?
C18 C19 C16 120.1(8) . . ?
C20 C19 C16 122.1(6) . . ?
C21 C20 C19 122.9(7) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 118.0(9) . . ?
C20 C21 C28 122.5(7) . . ?
C22 C21 C28 119.3(8) . . ?
C21 C22 C23 122.2(8) . . ?
C21 C22 O21 120.4(9) . . ?
C23 C22 O21 117.4(7) . . ?
C22 C23 C18 117.4(7) . . ?
C22 C23 C24 123.6(8) . . ?
C18 C23 C24 119.0(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O6 122.5(13) . . ?
O5 C25 C26 125.2(14) . . ?
O6 C25 C26 111.8(15) . . ?
O5 C25 Zn3' 43.9(8) . 3_445 ?
O6 C25 Zn3' 78.8(7) . 3_445 ?
C26 C25 Zn3' 169.0(12) . 3_445 ?
C27 C26 C25 112.6(11) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 114.9(9) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C21 C28 C31 108.7(6) . . ?
C21 C28 C27 113.4(8) . . ?
C31 C28 C27 114.1(7) . . ?
C21 C28 H28 106.7 . . ?
C31 C28 H28 106.7 . . ?
C27 C28 H28 106.7 . . ?
O22 C29 O21 114.5(7) . . ?
O22 C29 H29A 108.7 . . ?
O21 C29 H29A 108.6 . . ?
O22 C29 H29B 108.6 . . ?
O21 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C35 C30 O22 116.1(8) . . ?
C35 C30 C31 121.6(9) . . ?
O22 C30 C31 122.3(8) . . ?
C32 C31 C30 118.6(8) . . ?
C32 C31 C28 120.9(7) . . ?
C30 C31 C28 120.4(8) . . ?
C31 C32 C33 123.5(7) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 113.6(7) . . ?
C32 C33 C40 124.4(7) . . ?
C34 C33 C40 121.9(8) . . ?
C35 C34 C33 123.5(8) . . ?
C35 C34 O23 120.9(7) . . ?
C33 C34 O23 115.6(8) . . ?
C34 C35 C30 119.1(8) . . ?
C34 C35 C36 117.9(9) . . ?
C30 C35 C36 123.0(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 O8 118.6(10) . . ?
O7 C37 C38 120.9(11) . . ?
O8 C37 C38 120.2(10) . . ?
C39 C38 C37 115.9(11) . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 114.1(9) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C33 C40 C39 115.1(7) . . ?
C33 C40 C43 108.3(7) . . ?
C39 C40 C43 113.0(7) . . ?
C33 C40 H40 106.7 . . ?
C39 C40 H40 106.6 . . ?
C43 C40 H40 106.7 . . ?
O24 C41 O23 116.8(9) . . ?
O24 C41 H41A 108.1 . . ?
O23 C41 H41A 108.1 . . ?
O24 C41 H41B 108.1 . . ?
O23 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C47 C42 O24 121.4(8) . . ?
C47 C42 C43 119.8(9) . . ?
O24 C42 C43 118.8(8) . . ?
C44 C43 C42 118.6(8) . . ?
C44 C43 C40 124.2(7) . . ?
C42 C43 C40 117.2(8) . . ?
C43 C44 C45 123.0(7) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C46 118.2(8) . . ?
C44 C45 C4 125.3(7) . . ?
C46 C45 C4 116.4(8) . . ?
O17 C46 C47 120.1(8) . . ?
O17 C46 C45 120.6(8) . . ?
C47 C46 C45 119.3(9) . . ?
C42 C47 C46 121.1(8) . . ?
C42 C47 C48 120.1(10) . . ?
C46 C47 C48 118.8(9) . . ?
C47 C48 H48A 109.4 . . ?
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 . . ?
O11 C49 O12 118.6(9) . . ?
O11 C49 C50 122.5(10) . . ?
O12 C49 C50 118.2(10) . . ?
C49 C50 C51 111.1(9) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C50 109.0(8) . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 C55 113.8(7) . . ?
C51 C52 C93 115.2(8) . . ?
C55 C52 C93 107.5(6) . . ?
C51 C52 H52 106.6 . . ?
C55 C52 H52 106.6 . . ?
C93 C52 H52 106.6 . . ?
O26 C53 O25 114.2(7) . . ?
O26 C53 H53A 108.7 . . ?
O25 C53 H53A 108.7 . . ?
O26 C53 H53B 108.7 . . ?
O25 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
O26 C54 C55 120.1(8) . . ?
O26 C54 C59 117.6(8) . . ?
C55 C54 C59 122.2(9) . . ?
C54 C55 C56 117.0(8) . . ?
C54 C55 C52 121.0(8) . . ?
C56 C55 C52 121.9(7) . . ?
C55 C56 C57 123.8(7) . . ?
C55 C56 H56 118.1 . . ?
C57 C56 H56 118.1 . . ?
C58 C57 C56 115.8(9) . . ?
C58 C57 C64 121.2(8) . . ?
C56 C57 C64 123.0(7) . . ?
C59 C58 O27 118.8(8) . . ?
C59 C58 C57 123.1(9) . . ?
O27 C58 C57 118.0(10) . . ?
C58 C59 C54 117.9(9) . . ?
C58 C59 C60 122.8(11) . . ?
C54 C59 C60 119.3(10) . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C61 O9 122.3(12) . . ?
O10 C61 C62 116.0(12) . . ?
O9 C61 C62 121.6(13) . . ?
C63 C62 C61 111.8(10) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 115.5(8) . . ?
C62 C63 H63A 108.4 . . ?
C64 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
C64 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
C57 C64 C67 109.9(6) . . ?
C57 C64 C63 114.9(7) . . ?
C67 C64 C63 109.6(7) . . ?
C57 C64 H64 107.4 . . ?
C67 C64 H64 107.4 . . ?
C63 C64 H64 107.4 . . ?
O28 C65 O27 113.7(8) . . ?
O28 C65 H65A 108.8 . . ?
O27 C65 H65A 108.8 . . ?
O28 C65 H65B 108.8 . . ?
O27 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
O28 C66 C67 122.9(8) . . ?
O28 C66 C71 118.4(7) . . ?
C67 C66 C71 118.7(8) . . ?
C68 C67 C66 120.0(8) . . ?
C68 C67 C64 121.9(7) . . ?
C66 C67 C64 118.1(8) . . ?
C67 C68 C69 122.6(7) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C70 C69 C68 117.3(8) . . ?
C70 C69 C76 120.6(7) . . ?
C68 C69 C76 122.1(6) . . ?
C71 C70 O29 119.1(7) . . ?
C71 C70 C69 121.4(8) . . ?
O29 C70 C69 119.5(8) . . ?
C70 C71 C66 120.1(7) . . ?
C70 C71 C72 121.9(8) . . ?
C66 C71 C72 117.9(8) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O16 C73 O15 119.4(14) . . ?
O16 C73 C74 128.6(14) . . ?
O15 C73 C74 112.0(13) . . ?
O16 C73 Zn4 69.1(9) . 1_565 ?
O15 C73 Zn4 50.3(7) . 1_565 ?
C74 C73 Zn4 162.2(10) . 1_565 ?
C75 C74 C73 120.0(10) . . ?
C75 C74 H74A 107.3 . . ?
C73 C74 H74A 107.3 . . ?
C75 C74 H74B 107.3 . . ?
C73 C74 H74B 107.3 . . ?
H74A C74 H74B 106.9 . . ?
C74 C75 C76 117.3(7) . . ?
C74 C75 H75A 108.0 . . ?
C76 C75 H75A 108.0 . . ?
C74 C75 H75B 108.0 . . ?
C76 C75 H75B 108.0 . . ?
H75A C75 H75B 107.2 . . ?
C69 C76 C79 107.3(6) . . ?
C69 C76 C75 116.0(7) . . ?
C79 C76 C75 112.1(6) . . ?
C69 C76 H76 107.0 . . ?
C79 C76 H76 107.0 . . ?
C75 C76 H76 107.0 . . ?
O30 C77 O29 112.8(7) . . ?
O30 C77 H77A 109.0 . . ?
O29 C77 H77A 109.0 . . ?
O30 C77 H77B 109.0 . . ?
O29 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C83 C78 O30 117.6(7) . . ?
C83 C78 C79 123.7(8) . . ?
O30 C78 C79 118.6(7) . . ?
C80 C79 C78 116.8(8) . . ?
C80 C79 C76 123.1(7) . . ?
C78 C79 C76 120.0(7) . . ?
C79 C80 C81 122.9(8) . . ?
C79 C80 H80 118.6 . . ?
C81 C80 H80 118.6 . . ?
C82 C81 C80 116.6(8) . . ?
C82 C81 C88 122.0(7) . . ?
C80 C81 C88 121.3(7) . . ?
C81 C82 O31 119.0(8) . . ?
C81 C82 C83 124.3(8) . . ?
O31 C82 C83 116.6(8) . . ?
C78 C83 C82 115.6(8) . . ?
C78 C83 C84 123.7(8) . . ?
C82 C83 C84 120.7(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O13 C85 O14 121.1(9) . . ?
O13 C85 C86 117.9(9) . . ?
O14 C85 C86 120.7(9) . . ?
C85 C86 C87 107.9(9) . . ?
C85 C86 H86A 110.1 . . ?
C87 C86 H86A 110.1 . . ?
C85 C86 H86B 110.1 . . ?
C87 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
C88 C87 C86 110.1(8) . . ?
C88 C87 H87A 109.6 . . ?
C86 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.2 . . ?
C81 C88 C87 115.5(6) . . ?
C81 C88 C91 108.1(6) . . ?
C87 C88 C91 112.3(7) . . ?
C81 C88 H88 106.8 . . ?
C87 C88 H88 106.8 . . ?
C91 C88 H88 106.8 . . ?
O32 C89 O31 111.2(7) . . ?
O32 C89 H89A 109.4 . . ?
O31 C89 H89A 109.4 . . ?
O32 C89 H89B 109.4 . . ?
O31 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C95 C90 C91 124.7(9) . . ?
C95 C90 O32 115.5(7) . . ?
C91 C90 O32 119.6(9) . . ?
C90 C91 C92 116.7(9) . . ?
C90 C91 C88 120.4(9) . . ?
C92 C91 C88 123.0(6) . . ?
C93 C92 C91 121.3(8) . . ?
C93 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
C92 C93 C94 120.5(10) . . ?
C92 C93 C52 122.0(7) . . ?
C94 C93 C52 117.5(8) . . ?
O25 C94 C93 122.0(10) . . ?
O25 C94 C95 117.4(7) . . ?
C93 C94 C95 120.6(9) . . ?
C90 C95 C94 116.2(7) . . ?
C90 C95 C96 121.9(10) . . ?
C94 C95 C96 121.9(10) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.4 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C1 O1 Zn2' 130.3(8) . . ?
C1 O1 Zn2 129.6(8) . . ?
Zn2' O1 Zn2 46.4(3) . . ?
C1 O2 Zn1 116.9(7) . 3_455 ?
C13 O3 Zn2 100.4(12) . 3_455 ?
C13 O4 Zn2' 126.9(11) . 3_455 ?
C13 O4 Zn2 83.4(9) . 3_455 ?
Zn2' O4 Zn2 43.5(3) 3_455 3_455 ?
C25 O5 Zn3' 111.8(12) . 3_445 ?
C25 O6 Zn3 106.6(11) . 3_445 ?
C37 O7 Zn4 124.2(8) . . ?
C37 O8 Zn3' 133.3(8) . . ?
C37 O8 Zn3 132.9(9) . . ?
Zn3' O8 Zn3 45.4(2) . . ?
C61 O9 O9' 117.0(13) . . ?
O9 O9' Zn1 98.4(8) . 3_455 ?
C49 O11 Zn2 118.9(8) . . ?
C49 O11 Zn2' 118.3(8) . . ?
Zn2 O11 Zn2' 46.6(2) . . ?
C61 O10 Zn1 111.7(9) . 3_455 ?
C49 O12 Zn1 138.5(7) . . ?
C85 O13 Zn4 134.9(8) . 3 ?
C85 O14 Zn3 110.6(8) . 1_565 ?
C85 O14 Zn3' 127.9(8) . 1_565 ?
Zn3 O14 Zn3' 47.4(2) 1_565 1_565 ?
C73 O15 Zn4 101.5(10) . 1_565 ?
C73 O16 O16' 127.9(12) . 1_565 ?
C73 O16 Zn4 85.5(10) . 1_565 ?
O16' O16 Zn4 42.5(4) 1_565 1_565 ?
Zn4 O16' O16 90.6(6) . 1_545 ?
C46 O17 C5 117.4(7) . . ?
C5 O18 C6 116.4(7) . . ?
C10 O19 C17 115.3(7) . . ?
C17 O20 C18 116.0(7) . . ?
C29 O21 C22 115.2(6) . . ?
C30 O22 C29 117.7(7) . . ?
C41 O23 C34 117.7(8) . . ?
C41 O24 C42 119.6(7) . . ?
C94 O25 C53 116.2(7) . . ?
C54 O26 C53 117.6(8) . . ?
C65 O27 C58 117.2(7) . . ?
C66 O28 C65 115.9(7) . . ?
C70 O29 C77 115.3(6) . . ?
C77 O30 C78 117.4(7) . . ?
C82 O31 C89 116.1(8) . . ?
C89 O32 C90 116.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn2' Zn2 O3 0.6(5) 3 . . 3 ?
O1 Zn2' Zn2 O3 -120.3(4) . . . 3 ?
O11 Zn2' Zn2 O3 133.1(4) . . . 3 ?
O4 Zn2' Zn2 O11 -132.5(5) 3 . . . ?
O1 Zn2' Zn2 O11 106.6(3) . . . . ?
O4 Zn2' Zn2 O1 120.9(5) 3 . . . ?
O11 Zn2' Zn2 O1 -106.6(3) . . . . ?
O4 Zn2' Zn2 O2W 152.4(11) 3 . . . ?
O1 Zn2' Zn2 O2W 31.4(11) . . . . ?
O11 Zn2' Zn2 O2W -75.1(11) . . . . ?
O1 Zn2' Zn2 O4 -120.9(5) . . . 3 ?
O11 Zn2' Zn2 O4 132.5(5) . . . 3 ?
O4 Zn2' Zn2 C13 0.2(5) 3 . . 3 ?
O1 Zn2' Zn2 C13 -120.7(4) . . . 3 ?
O11 Zn2' Zn2 C13 132.7(4) . . . 3 ?
O6 Zn3 Zn3' O5 6.5(5) 3_545 . . 3_545 ?
O14 Zn3 Zn3' O5 139.1(6) 1_545 . . 3_545 ?
O8 Zn3 Zn3' O5 -115.0(5) . . . 3_545 ?
O3W Zn3 Zn3' O5 -165(2) . . . 3_545 ?
O6 Zn3 Zn3' O3W' -144(3) 3_545 . . . ?
O14 Zn3 Zn3' O3W' -11(3) 1_545 . . . ?
O8 Zn3 Zn3' O3W' 95(3) . . . . ?
O3W Zn3 Zn3' O3W' 45(4) . . . . ?
O6 Zn3 Zn3' O14 -132.6(5) 3_545 . . 1_545 ?
O8 Zn3 Zn3' O14 105.8(4) . . . 1_545 ?
O3W Zn3 Zn3' O14 56(2) . . . 1_545 ?
O6 Zn3 Zn3' O8 121.6(4) 3_545 . . . ?
O14 Zn3 Zn3' O8 -105.8(4) 1_545 . . . ?
O3W Zn3 Zn3' O8 -50(2) . . . . ?
O6 Zn3 Zn3' C25 2.7(5) 3_545 . . 3_545 ?
O14 Zn3 Zn3' C25 135.3(5) 1_545 . . 3_545 ?
O8 Zn3 Zn3' C25 -118.9(4) . . . 3_545 ?
O3W Zn3 Zn3' C25 -169(2) . . . 3_545 ?
O1 C1 C2 C3 -91.4(13) . . . . ?
O2 C1 C2 C3 93.3(13) . . . . ?
C1 C2 C3 C4 176.9(8) . . . . ?
C2 C3 C4 C45 -172.8(7) . . . . ?
C2 C3 C4 C7 64.1(9) . . . . ?
C11 C6 C7 C8 -1.9(14) . . . . ?
O18 C6 C7 C8 -179.4(8) . . . . ?
C11 C6 C7 C4 179.9(8) . . . . ?
O18 C6 C7 C4 2.4(13) . . . . ?
C45 C4 C7 C8 -88.4(9) . . . . ?
C3 C4 C7 C8 38.7(12) . . . . ?
C45 C4 C7 C6 89.7(9) . . . . ?
C3 C4 C7 C6 -143.2(8) . . . . ?
C6 C7 C8 C9 2.3(13) . . . . ?
C4 C7 C8 C9 -179.7(8) . . . . ?
C7 C8 C9 C10 -5.3(13) . . . . ?
C7 C8 C9 C16 -178.8(8) . . . . ?
C8 C9 C10 O19 179.1(8) . . . . ?
C16 C9 C10 O19 -7.1(13) . . . . ?
C8 C9 C10 C11 7.9(14) . . . . ?
C16 C9 C10 C11 -178.3(8) . . . . ?
C7 C6 C11 C10 4.3(14) . . . . ?
O18 C6 C11 C10 -178.2(8) . . . . ?
C7 C6 C11 C12 -174.8(9) . . . . ?
O18 C6 C11 C12 2.7(14) . . . . ?
C9 C10 C11 C6 -7.3(14) . . . . ?
O19 C10 C11 C6 -178.9(8) . . . . ?
C9 C10 C11 C12 171.9(10) . . . . ?
O19 C10 C11 C12 0.2(14) . . . . ?
O3 C13 C14 C15 156.6(11) . . . . ?
O4 C13 C14 C15 -22.8(16) . . . . ?
Zn2 C13 C14 C15 156(5) 3_455 . . . ?
C13 C14 C15 C16 -168.2(8) . . . . ?
C14 C15 C16 C19 172.0(7) . . . . ?
C14 C15 C16 C9 -64.5(10) . . . . ?
C8 C9 C16 C15 -36.0(12) . . . . ?
C10 C9 C16 C15 150.3(8) . . . . ?
C8 C9 C16 C19 89.4(9) . . . . ?
C10 C9 C16 C19 -84.3(9) . . . . ?
O20 C18 C19 C20 -178.3(7) . . . . ?
C23 C18 C19 C20 -7.2(11) . . . . ?
O20 C18 C19 C16 6.6(12) . . . . ?
C23 C18 C19 C16 177.7(7) . . . . ?
C15 C16 C19 C18 -147.7(8) . . . . ?
C9 C16 C19 C18 84.4(9) . . . . ?
C15 C16 C19 C20 37.4(10) . . . . ?
C9 C16 C19 C20 -90.5(8) . . . . ?
C18 C19 C20 C21 5.1(11) . . . . ?
C16 C19 C20 C21 -179.9(7) . . . . ?
C19 C20 C21 C22 -1.7(12) . . . . ?
C19 C20 C21 C28 -176.9(7) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C28 C21 C22 C23 175.8(7) . . . . ?
C20 C21 C22 O21 -179.3(7) . . . . ?
C28 C21 C22 O21 -3.9(11) . . . . ?
C21 C22 C23 C18 -2.5(12) . . . . ?
O21 C22 C23 C18 177.2(7) . . . . ?
C21 C22 C23 C24 179.0(9) . . . . ?
O21 C22 C23 C24 -1.3(12) . . . . ?
C19 C18 C23 C22 6.0(11) . . . . ?
O20 C18 C23 C22 177.6(7) . . . . ?
C19 C18 C23 C24 -175.4(8) . . . . ?
O20 C18 C23 C24 -3.9(11) . . . . ?
O5 C25 C26 C27 2(2) . . . . ?
O6 C25 C26 C27 -170.6(10) . . . . ?
Zn3' C25 C26 C27 -6(6) 3_445 . . . ?
C25 C26 C27 C28 168.8(9) . . . . ?
C20 C21 C28 C31 90.6(9) . . . . ?
C22 C21 C28 C31 -84.5(9) . . . . ?
C20 C21 C28 C27 -37.4(11) . . . . ?
C22 C21 C28 C27 147.5(8) . . . . ?
C26 C27 C28 C21 180.0(8) . . . . ?
C26 C27 C28 C31 54.8(11) . . . . ?
C35 C30 C31 C32 1.2(13) . . . . ?
O22 C30 C31 C32 179.7(7) . . . . ?
C35 C30 C31 C28 179.4(8) . . . . ?
O22 C30 C31 C28 -2.1(12) . . . . ?
C21 C28 C31 C32 -93.8(9) . . . . ?
C27 C28 C31 C32 33.8(12) . . . . ?
C21 C28 C31 C30 88.0(9) . . . . ?
C27 C28 C31 C30 -144.4(8) . . . . ?
C30 C31 C32 C33 -0.8(13) . . . . ?
C28 C31 C32 C33 -179.0(8) . . . . ?
C31 C32 C33 C34 -1.0(12) . . . . ?
C31 C32 C33 C40 -176.8(8) . . . . ?
C32 C33 C34 C35 2.5(13) . . . . ?
C40 C33 C34 C35 178.5(9) . . . . ?
C32 C33 C34 O23 -178.8(7) . . . . ?
C40 C33 C34 O23 -2.8(12) . . . . ?
C33 C34 C35 C30 -2.2(15) . . . . ?
O23 C34 C35 C30 179.2(8) . . . . ?
C33 C34 C35 C36 179.5(10) . . . . ?
O23 C34 C35 C36 0.8(14) . . . . ?
O22 C30 C35 C34 -178.4(8) . . . . ?
C31 C30 C35 C34 0.2(14) . . . . ?
O22 C30 C35 C36 -0.1(14) . . . . ?
C31 C30 C35 C36 178.5(10) . . . . ?
O7 C37 C38 C39 -101.5(15) . . . . ?
O8 C37 C38 C39 71.7(16) . . . . ?
C37 C38 C39 C40 -177.3(9) . . . . ?
C32 C33 C40 C39 -40.8(13) . . . . ?
C34 C33 C40 C39 143.7(9) . . . . ?
C32 C33 C40 C43 86.7(9) . . . . ?
C34 C33 C40 C43 -88.8(10) . . . . ?
C38 C39 C40 C33 -72.4(12) . . . . ?
C38 C39 C40 C43 162.5(9) . . . . ?
C47 C42 C43 C44 -1.6(12) . . . . ?
O24 C42 C43 C44 -179.5(7) . . . . ?
C47 C42 C43 C40 -179.4(8) . . . . ?
O24 C42 C43 C40 2.7(11) . . . . ?
C33 C40 C43 C44 -90.4(9) . . . . ?
C39 C40 C43 C44 38.3(11) . . . . ?
C33 C40 C43 C42 87.3(9) . . . . ?
C39 C40 C43 C42 -144.0(8) . . . . ?
C42 C43 C44 C45 0.9(11) . . . . ?
C40 C43 C44 C45 178.5(7) . . . . ?
C43 C44 C45 C46 -0.2(12) . . . . ?
C43 C44 C45 C4 -176.7(7) . . . . ?
C7 C4 C45 C44 88.6(9) . . . . ?
C3 C4 C45 C44 -34.9(11) . . . . ?
C7 C4 C45 C46 -88.0(8) . . . . ?
C3 C4 C45 C46 148.5(8) . . . . ?
C44 C45 C46 O17 179.1(7) . . . . ?
C4 C45 C46 O17 -4.0(12) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C4 C45 C46 C47 177.1(8) . . . . ?
O24 C42 C47 C46 179.5(8) . . . . ?
C43 C42 C47 C46 1.7(14) . . . . ?
O24 C42 C47 C48 -0.3(13) . . . . ?
C43 C42 C47 C48 -178.2(8) . . . . ?
O17 C46 C47 C42 -179.9(8) . . . . ?
C45 C46 C47 C42 -1.0(14) . . . . ?
O17 C46 C47 C48 0.0(14) . . . . ?
C45 C46 C47 C48 178.8(8) . . . . ?
O11 C49 C50 C51 90.8(15) . . . . ?
O12 C49 C50 C51 -98.9(14) . . . . ?
C49 C50 C51 C52 -179.5(8) . . . . ?
C50 C51 C52 C55 60.2(10) . . . . ?
C50 C51 C52 C93 -175.0(7) . . . . ?
O26 C54 C55 C56 -179.2(8) . . . . ?
C59 C54 C55 C56 -1.1(14) . . . . ?
O26 C54 C55 C52 1.6(14) . . . . ?
C59 C54 C55 C52 179.8(9) . . . . ?
C51 C52 C55 C54 -143.4(9) . . . . ?
C93 C52 C55 C54 87.8(10) . . . . ?
C51 C52 C55 C56 37.5(12) . . . . ?
C93 C52 C55 C56 -91.3(9) . . . . ?
C54 C55 C56 C57 -0.2(13) . . . . ?
C52 C55 C56 C57 179.0(8) . . . . ?
C55 C56 C57 C58 1.0(12) . . . . ?
C55 C56 C57 C64 -176.6(8) . . . . ?
C56 C57 C58 C59 -0.7(13) . . . . ?
C64 C57 C58 C59 177.0(9) . . . . ?
C56 C57 C58 O27 -178.8(7) . . . . ?
C64 C57 C58 O27 -1.2(12) . . . . ?
O27 C58 C59 C54 177.7(8) . . . . ?
C57 C58 C59 C54 -0.5(15) . . . . ?
O27 C58 C59 C60 -3.0(15) . . . . ?
C57 C58 C59 C60 178.9(9) . . . . ?
O26 C54 C59 C58 179.6(9) . . . . ?
C55 C54 C59 C58 1.4(15) . . . . ?
O26 C54 C59 C60 0.2(15) . . . . ?
C55 C54 C59 C60 -178.0(10) . . . . ?
O10 C61 C62 C63 -21.3(13) . . . . ?
O9 C61 C62 C63 154.4(10) . . . . ?
C61 C62 C63 C64 -169.1(8) . . . . ?
C58 C57 C64 C67 -86.9(9) . . . . ?
C56 C57 C64 C67 90.5(9) . . . . ?
C58 C57 C64 C63 149.0(8) . . . . ?
C56 C57 C64 C63 -33.6(12) . . . . ?
C62 C63 C64 C57 -63.9(10) . . . . ?
C62 C63 C64 C67 171.8(7) . . . . ?
O28 C66 C67 C68 179.2(7) . . . . ?
C71 C66 C67 C68 0.9(11) . . . . ?
O28 C66 C67 C64 -0.2(11) . . . . ?
C71 C66 C67 C64 -178.4(7) . . . . ?
C57 C64 C67 C68 -91.6(9) . . . . ?
C63 C64 C67 C68 35.5(10) . . . . ?
C57 C64 C67 C66 87.7(8) . . . . ?
C63 C64 C67 C66 -145.2(7) . . . . ?
C66 C67 C68 C69 0.0(11) . . . . ?
C64 C67 C68 C69 179.3(7) . . . . ?
C67 C68 C69 C70 -0.4(11) . . . . ?
C67 C68 C69 C76 -178.9(7) . . . . ?
C68 C69 C70 C71 -0.3(11) . . . . ?
C76 C69 C70 C71 178.2(7) . . . . ?
C68 C69 C70 O29 -179.3(6) . . . . ?
C76 C69 C70 O29 -0.7(10) . . . . ?
O29 C70 C71 C66 -179.7(7) . . . . ?
C69 C70 C71 C66 1.3(12) . . . . ?
O29 C70 C71 C72 -3.9(12) . . . . ?
C69 C70 C71 C72 177.1(8) . . . . ?
O28 C66 C71 C70 -179.9(7) . . . . ?
C67 C66 C71 C70 -1.6(12) . . . . ?
O28 C66 C71 C72 4.1(11) . . . . ?
C67 C66 C71 C72 -177.6(8) . . . . ?
O16 C73 C74 C75 -173.2(12) . . . . ?
O15 C73 C74 C75 4.8(15) . . . . ?
Zn4 C73 C74 C75 1(3) 1_565 . . . ?
C73 C74 C75 C76 164.7(8) . . . . ?
C70 C69 C76 C79 -88.0(8) . . . . ?
C68 C69 C76 C79 90.5(8) . . . . ?
C70 C69 C76 C75 145.8(7) . . . . ?
C68 C69 C76 C75 -35.7(9) . . . . ?
C74 C75 C76 C69 -179.6(7) . . . . ?
C74 C75 C76 C79 56.7(10) . . . . ?
C83 C78 C79 C80 -0.4(13) . . . . ?
O30 C78 C79 C80 -178.8(7) . . . . ?
C83 C78 C79 C76 -178.6(8) . . . . ?
O30 C78 C79 C76 3.0(12) . . . . ?
C69 C76 C79 C80 -93.2(8) . . . . ?
C75 C76 C79 C80 35.2(11) . . . . ?
C69 C76 C79 C78 84.8(9) . . . . ?
C75 C76 C79 C78 -146.7(8) . . . . ?
C78 C79 C80 C81 -0.9(12) . . . . ?
C76 C79 C80 C81 177.2(7) . . . . ?
C79 C80 C81 C82 1.1(13) . . . . ?
C79 C80 C81 C88 -177.5(8) . . . . ?
C80 C81 C82 O31 177.6(8) . . . . ?
C88 C81 C82 O31 -3.8(13) . . . . ?
C80 C81 C82 C83 -0.1(13) . . . . ?
C88 C81 C82 C83 178.5(8) . . . . ?
O30 C78 C83 C82 179.8(8) . . . . ?
C79 C78 C83 C82 1.4(13) . . . . ?
O30 C78 C83 C84 -1.0(14) . . . . ?
C79 C78 C83 C84 -179.4(9) . . . . ?
C81 C82 C83 C78 -1.1(14) . . . . ?
O31 C82 C83 C78 -178.9(8) . . . . ?
C81 C82 C83 C84 179.6(9) . . . . ?
O31 C82 C83 C84 1.9(13) . . . . ?
O13 C85 C86 C87 92.5(12) . . . . ?
O14 C85 C86 C87 -81.4(13) . . . . ?
C85 C86 C87 C88 -178.6(7) . . . . ?
C82 C81 C88 C87 146.9(8) . . . . ?
C80 C81 C88 C87 -34.6(12) . . . . ?
C82 C81 C88 C91 -86.3(10) . . . . ?
C80 C81 C88 C91 92.2(9) . . . . ?
C86 C87 C88 C81 -70.1(10) . . . . ?
C86 C87 C88 C91 165.3(7) . . . . ?
C95 C90 C91 C92 -1.8(12) . . . . ?
O32 C90 C91 C92 -176.8(7) . . . . ?
C95 C90 C91 C88 178.7(7) . . . . ?
O32 C90 C91 C88 3.7(11) . . . . ?
C81 C88 C91 C90 84.9(8) . . . . ?
C87 C88 C91 C90 -146.5(7) . . . . ?
C81 C88 C91 C92 -94.6(9) . . . . ?
C87 C88 C91 C92 34.1(9) . . . . ?
C90 C91 C92 C93 -0.4(11) . . . . ?
C88 C91 C92 C93 179.1(7) . . . . ?
C91 C92 C93 C94 1.0(12) . . . . ?
C91 C92 C93 C52 -175.6(7) . . . . ?
C51 C52 C93 C92 -36.9(10) . . . . ?
C55 C52 C93 C92 91.2(9) . . . . ?
C51 C52 C93 C94 146.4(8) . . . . ?
C55 C52 C93 C94 -85.5(8) . . . . ?
C92 C93 C94 O25 179.2(7) . . . . ?
C52 C93 C94 O25 -4.0(11) . . . . ?
C92 C93 C94 C95 0.5(12) . . . . ?
C52 C93 C94 C95 177.3(7) . . . . ?
C91 C90 C95 C94 3.2(13) . . . . ?
O32 C90 C95 C94 178.4(7) . . . . ?
C91 C90 C95 C96 -176.2(10) . . . . ?
O32 C90 C95 C96 -1.0(13) . . . . ?
O25 C94 C95 C90 178.7(7) . . . . ?
C93 C94 C95 C90 -2.5(12) . . . . ?
O25 C94 C95 C96 -1.9(14) . . . . ?
C93 C94 C95 C96 176.9(10) . . . . ?
O2 C1 O1 Zn2' 138.3(12) . . . . ?
C2 C1 O1 Zn2' -36.6(18) . . . . ?
O2 C1 O1 Zn2 -159.9(10) . . . . ?
C2 C1 O1 Zn2 25.2(18) . . . . ?
Zn2 Zn2' O1 C1 110.3(12) . . . . ?
O4 Zn2' O1 C1 37.0(14) 3 . . . ?
O11 Zn2' O1 C1 170.4(12) . . . . ?
O4 Zn2' O1 Zn2 -73.2(6) 3 . . . ?
O11 Zn2' O1 Zn2 60.1(4) . . . . ?
Zn2' Zn2 O1 C1 -111.8(12) . . . . ?
O3 Zn2 O1 C1 -17.2(14) 3 . . . ?
O11 Zn2 O1 C1 -175.8(12) . . . . ?
O2W Zn2 O1 C1 80.8(12) . . . . ?
O4 Zn2 O1 C1 -69.8(12) 3 . . . ?
C13 Zn2 O1 C1 -45.8(13) 3 . . . ?
O3 Zn2 O1 Zn2' 94.6(5) 3 . . . ?
O11 Zn2 O1 Zn2' -64.1(4) . . . . ?
O2W Zn2 O1 Zn2' -167.5(5) . . . . ?
O4 Zn2 O1 Zn2' 42.0(4) 3 . . . ?
C13 Zn2 O1 Zn2' 65.9(4) 3 . . . ?
O1 C1 O2 Zn1 -11.8(19) . . . 3_455 ?
C2 C1 O2 Zn1 163.3(8) . . . 3_455 ?
O4 C13 O3 Zn2 -0.5(16) . . . 3_455 ?
C14 C13 O3 Zn2 -179.9(9) . . . 3_455 ?
O3 C13 O4 Zn2' 0(2) . . . 3_455 ?
C14 C13 O4 Zn2' 179.4(8) . . . 3_455 ?
Zn2 C13 O4 Zn2' -0.4(9) 3_455 . . 3_455 ?
O3 C13 O4 Zn2 0.4(13) . . . 3_455 ?
C14 C13 O4 Zn2 179.8(11) . . . 3_455 ?
O6 C25 O5 Zn3' -7(2) . . . 3_445 ?
C26 C25 O5 Zn3' -178.0(10) . . . 3_445 ?
O5 C25 O6 Zn3 1.6(19) . . . 3_445 ?
C26 C25 O6 Zn3 174.0(8) . . . 3_445 ?
Zn3' C25 O6 Zn3 -3.1(5) 3_445 . . 3_445 ?
O8 C37 O7 Zn4 22.7(19) . . . . ?
C38 C37 O7 Zn4 -163.9(10) . . . . ?
O16' Zn4 O7 C37 -94.5(13) . . . . ?
O13 Zn4 O7 C37 -163.1(12) 3_455 . . . ?
O15 Zn4 O7 C37 -8.2(17) 1_545 . . . ?
O4W Zn4 O7 C37 94.2(13) . . . . ?
O16 Zn4 O7 C37 -60.3(13) 1_545 . . . ?
C73 Zn4 O7 C37 -40.1(14) 1_545 . . . ?
O7 C37 O8 Zn3' -148.2(12) . . . . ?
C38 C37 O8 Zn3' 38(2) . . . . ?
O7 C37 O8 Zn3 147.9(12) . . . . ?
C38 C37 O8 Zn3 -25(2) . . . . ?
Zn3 Zn3' O8 C37 -112.6(14) . . . . ?
O5 Zn3' O8 C37 -21.8(17) 3_545 . . . ?
O3W' Zn3' O8 C37 86.7(16) . . . . ?
O14 Zn3' O8 C37 -173.4(14) 1_545 . . . ?
C25 Zn3' O8 C37 -47.5(15) 3_545 . . . ?
O5 Zn3' O8 Zn3 90.8(6) 3_545 . . . ?
O3W' Zn3' O8 Zn3 -160.7(8) . . . . ?
O14 Zn3' O8 Zn3 -60.8(4) 1_545 . . . ?
C25 Zn3' O8 Zn3 65.1(5) 3_545 . . . ?
Zn3' Zn3 O8 C37 113.5(13) . . . . ?
O6 Zn3 O8 C37 29.0(16) 3_545 . . . ?
O14 Zn3 O8 C37 176.8(13) 1_545 . . . ?
O3W Zn3 O8 C37 -82.3(15) . . . . ?
O6 Zn3 O8 Zn3' -84.5(6) 3_545 . . . ?
O14 Zn3 O8 Zn3' 63.3(4) 1_545 . . . ?
O3W Zn3 O8 Zn3' 164.2(7) . . . . ?
O10 C61 O9 O9' 0.9(16) . . . . ?
C62 C61 O9 O9' -174.5(9) . . . . ?
C61 O9 O9' Zn1 -3.7(12) . . . 3_455 ?
O12 C49 O11 Zn2 -9(2) . . . . ?
C50 C49 O11 Zn2 161.2(9) . . . . ?
O12 C49 O11 Zn2' 44.4(19) . . . . ?
C50 C49 O11 Zn2' -145.3(9) . . . . ?
Zn2' Zn2 O11 C49 103.0(13) . . . . ?
O3 Zn2 O11 C49 9.2(17) 3 . . . ?
O1 Zn2 O11 C49 163.7(12) . . . . ?
O2W Zn2 O11 C49 -101.4(13) . . . . ?
O4 Zn2 O11 C49 66.6(13) 3 . . . ?
C13 Zn2 O11 C49 42.4(15) 3 . . . ?
O3 Zn2 O11 Zn2' -93.7(7) 3 . . . ?
O1 Zn2 O11 Zn2' 60.7(4) . . . . ?
O2W Zn2 O11 Zn2' 155.7(5) . . . . ?
O4 Zn2 O11 Zn2' -36.4(4) 3 . . . ?
C13 Zn2 O11 Zn2' -60.5(6) 3 . . . ?
Zn2 Zn2' O11 C49 -104.2(12) . . . . ?
O4 Zn2' O11 C49 -40.3(16) 3 . . . ?
O1 Zn2' O11 C49 -167.8(12) . . . . ?
O4 Zn2' O11 Zn2 63.9(7) 3 . . . ?
O1 Zn2' O11 Zn2 -63.6(3) . . . . ?
O9 C61 O10 Zn1 2.5(14) . . . 3_455 ?
C62 C61 O10 Zn1 178.1(7) . . . 3_455 ?
O11 C49 O12 Zn1 167.5(15) . . . . ?
C50 C49 O12 Zn1 -3(2) . . . . ?
O9' Zn1 O12 C49 78.7(19) 3 . . . ?
O10 Zn1 O12 C49 -5(2) 3 . . . ?
O2 Zn1 O12 C49 147.4(18) 3 . . . ?
O1W Zn1 O12 C49 -112.2(19) . . . . ?
O14 C85 O13 Zn4 -174.0(10) . . . 3 ?
C86 C85 O13 Zn4 12.1(17) . . . 3 ?
O13 C85 O14 Zn3 31.1(15) . . . 1_565 ?
C86 C85 O14 Zn3 -155.2(9) . . . 1_565 ?
O13 C85 O14 Zn3' -20.3(18) . . . 1_565 ?
C86 C85 O14 Zn3' 153.4(9) . . . 1_565 ?
O16 C73 O15 Zn4 -0.1(15) . . . 1_565 ?
C74 C73 O15 Zn4 -178.3(7) . . . 1_565 ?
O15 C73 O16 O16' -4(2) . . . 1_565 ?
C74 C73 O16 O16' 174.1(9) . . . 1_565 ?
Zn4 C73 O16 O16' -3.8(9) 1_565 . . 1_565 ?
O15 C73 O16 Zn4 0.1(12) . . . 1_565 ?
C74 C73 O16 Zn4 177.9(12) . . . 1_565 ?
O7 Zn4 O16' O16 131.7(6) . . . 1_545 ?
O13 Zn4 O16' O16 -125.4(6) 3_455 . . 1_545 ?
O15 Zn4 O16' O16 -3.7(6) 1_545 . . 1_545 ?
O4W Zn4 O16' O16 176(3) . . . 1_545 ?
C73 Zn4 O16' O16 -2.0(5) 1_545 . . 1_545 ?
C47 C46 O17 C5 -99.7(11) . . . . ?
C45 C46 O17 C5 81.4(10) . . . . ?
O18 C5 O17 C46 -95.4(10) . . . . ?
O17 C5 O18 C6 93.5(10) . . . . ?
C11 C6 O18 C5 103.6(11) . . . . ?
C7 C6 O18 C5 -78.8(11) . . . . ?
C9 C10 O19 C17 83.6(11) . . . . ?
C11 C10 O19 C17 -104.7(10) . . . . ?
O20 C17 O19 C10 -93.4(9) . . . . ?
O19 C17 O20 C18 91.3(9) . . . . ?
C19 C18 O20 C17 -81.9(10) . . . . ?
C23 C18 O20 C17 106.6(9) . . . . ?
O22 C29 O21 C22 -96.7(9) . . . . ?
C21 C22 O21 C29 81.3(10) . . . . ?
C23 C22 O21 C29 -98.4(9) . . . . ?
C35 C30 O22 C29 105.7(9) . . . . ?
C31 C30 O22 C29 -72.8(10) . . . . ?
O21 C29 O22 C30 92.7(9) . . . . ?
O24 C41 O23 C34 -92.9(10) . . . . ?
C35 C34 O23 C41 -102.5(10) . . . . ?
C33 C34 O23 C41 78.7(10) . . . . ?
O23 C41 O24 C42 93.8(11) . . . . ?
C47 C42 O24 C41 102.9(11) . . . . ?
C43 C42 O24 C41 -79.2(11) . . . . ?
C93 C94 O25 C53 79.9(10) . . . . ?
C95 C94 O25 C53 -101.3(9) . . . . ?
O26 C53 O25 C94 -92.5(9) . . . . ?
C55 C54 O26 C53 -79.0(11) . . . . ?
C59 C54 O26 C53 102.7(10) . . . . ?
O25 C53 O26 C54 93.1(9) . . . . ?
O28 C65 O27 C58 -98.2(10) . . . . ?
C59 C58 O27 C65 -99.3(11) . . . . ?
C57 C58 O27 C65 79.0(10) . . . . ?
C67 C66 O28 C65 -74.8(10) . . . . ?
C71 C66 O28 C65 103.4(9) . . . . ?
O27 C65 O28 C66 94.1(9) . . . . ?
C71 C70 O29 C77 -98.8(9) . . . . ?
C69 C70 O29 C77 80.1(9) . . . . ?
O30 C77 O29 C70 -96.2(8) . . . . ?
O29 C77 O30 C78 96.6(9) . . . . ?
C83 C78 O30 C77 101.3(10) . . . . ?
C79 C78 O30 C77 -80.2(10) . . . . ?
C81 C82 O31 C89 81.4(10) . . . . ?
C83 C82 O31 C89 -100.7(10) . . . . ?
O32 C89 O31 C82 -94.3(10) . . . . ?
O31 C89 O32 C90 94.0(10) . . . . ?
C95 C90 O32 C89 102.8(9) . . . . ?
C91 C90 O32 C89 -81.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.092

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.250 0.248 0.025 1467 282 ' '
2 0.873 0.256 0.400 178 39 ' '
3 0.627 0.256 0.900 178 39 ' '
4 0.250 0.752 0.059 1467 282 ' '
5 0.373 0.744 0.400 178 39 ' '
6 0.127 0.744 0.900 178 39 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1012008'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C206 H250 O94 N4 Mn9'
_chemical_formula_sum            'C206 H250 Mn9 N4 O94'
_chemical_formula_weight         4780.56

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8811(6)
_cell_length_b                   20.9902(14)
_cell_length_c                   21.3711(11)
_cell_angle_alpha                79.558(5)
_cell_angle_beta                 81.534(4)
_cell_angle_gamma                86.360(5)
_cell_volume                     5180.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4732
_cell_measurement_theta_min      2.7832
_cell_measurement_theta_max      29.2793

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2491
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37950
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         29.34
_reflns_number_total             23519
_reflns_number_gt                10680
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.
;

_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)+(0.1234P)²+0.8174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23519
_refine_ls_number_parameters     1411
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.2808
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.004

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 0.0000 1.0000 0.5000 0.0333(3) Uani 1 2 d S . .
Mn2 Mn -0.07531(9) 0.98931(6) 0.33942(5) 0.0475(3) Uani 1 1 d . . .
Mn3 Mn -0.30034(11) 0.95502(7) 0.25621(6) 0.0677(4) Uani 1 1 d . . .
Mn4 Mn -0.38781(8) 0.99829(5) 0.10912(4) 0.0352(2) Uani 1 1 d . . .
Mn5 Mn -0.24152(10) 0.90891(6) -0.00080(5) 0.0555(3) Uani 1 1 d . . .
C1 C -0.0211(6) 0.8750(3) 0.4400(3) 0.0407(16) Uani 1 1 d . . .
C2 C 0.0070(6) 0.8048(3) 0.4487(3) 0.0380(15) Uani 1 1 d . . .
H2A H -0.0253 0.7853 0.4917 0.046 Uiso 1 1 calc R . .
H2B H 0.0891 0.7985 0.4457 0.046 Uiso 1 1 calc R . .
C3 C -0.0340(5) 0.7694(3) 0.4015(3) 0.0307(13) Uani 1 1 d . . .
H3A H -0.0130 0.7930 0.3583 0.037 Uiso 1 1 calc R . .
H3B H -0.1165 0.7685 0.4096 0.037 Uiso 1 1 calc R . .
C4 C 0.0153(4) 0.7000(3) 0.4055(2) 0.0222(11) Uani 1 1 d . . .
H4 H -0.0017 0.6785 0.4503 0.027 Uiso 1 1 calc R . .
C5 C 0.0979(5) 0.5508(3) 0.4403(3) 0.0334(14) Uani 1 1 d . . .
H5A H 0.1097 0.5085 0.4661 0.040 Uiso 1 1 calc R . .
H5B H 0.1315 0.5489 0.3964 0.040 Uiso 1 1 calc R . .
C6 C -0.0550(4) 0.5960(3) 0.3841(2) 0.0248(12) Uani 1 1 d . . .
C7 C -0.0403(4) 0.6623(3) 0.3650(2) 0.0218(11) Uani 1 1 d . . .
C8 C -0.0756(4) 0.6913(3) 0.3078(2) 0.0223(11) Uani 1 1 d . . .
H8 H -0.0644 0.7353 0.2935 0.027 Uiso 1 1 calc R . .
C9 C -0.1268(4) 0.6575(3) 0.2707(3) 0.0242(12) Uani 1 1 d . . .
C10 C -0.1433(4) 0.5929(3) 0.2933(3) 0.0264(12) Uani 1 1 d . . .
C11 C -0.1087(4) 0.5601(3) 0.3500(3) 0.0252(12) Uani 1 1 d . . .
C12 C -0.1289(6) 0.4900(3) 0.3724(3) 0.0402(15) Uani 1 1 d . . .
H12A H -0.1671 0.4740 0.3422 0.060 Uiso 1 1 calc R . .
H12B H -0.1753 0.4841 0.4137 0.060 Uiso 1 1 calc R . .
H12C H -0.0573 0.4667 0.3759 0.060 Uiso 1 1 calc R . .
C13 C -0.2737(5) 0.8646(3) 0.1480(3) 0.0342(14) Uani 1 1 d . . .
C14 C -0.2419(5) 0.7949(3) 0.1459(3) 0.0321(14) Uani 1 1 d . . .
H14A H -0.1844 0.7920 0.1092 0.039 Uiso 1 1 calc R . .
H14B H -0.3083 0.7730 0.1404 0.039 Uiso 1 1 calc R . .
C15 C -0.1968(5) 0.7612(3) 0.2062(3) 0.0279(13) Uani 1 1 d . . .
H15A H -0.2551 0.7639 0.2426 0.033 Uiso 1 1 calc R . .
H15B H -0.1318 0.7841 0.2120 0.033 Uiso 1 1 calc R . .
C16 C -0.1611(4) 0.6906(3) 0.2063(3) 0.0257(12) Uani 1 1 d . . .
H16 H -0.2268 0.6684 0.1990 0.031 Uiso 1 1 calc R . .
C17 C -0.1376(5) 0.5350(3) 0.2081(3) 0.0362(14) Uani 1 1 d . . .
H17A H -0.1657 0.4936 0.2045 0.043 Uiso 1 1 calc R . .
H17B H -0.0593 0.5277 0.2164 0.043 Uiso 1 1 calc R . .
C18 C -0.0526(5) 0.6215(3) 0.1316(3) 0.0283(13) Uani 1 1 d . . .
C19 C -0.0620(4) 0.6785(3) 0.1552(3) 0.0260(12) Uani 1 1 d . . .
C20 C 0.0221(4) 0.7228(3) 0.1323(3) 0.0246(12) Uani 1 1 d . . .
H20 H 0.0161 0.7621 0.1470 0.030 Uiso 1 1 calc R . .
C21 C 0.1149(5) 0.7104(3) 0.0882(3) 0.0269(12) Uani 1 1 d . . .
C22 C 0.1230(5) 0.6514(3) 0.0678(3) 0.0284(13) Uani 1 1 d . . .
C23 C 0.0397(5) 0.6063(3) 0.0879(3) 0.0338(14) Uani 1 1 d . . .
C24 C 0.0476(6) 0.5434(3) 0.0626(4) 0.0467(17) Uani 1 1 d . . .
H24A H -0.0173 0.5183 0.0819 0.070 Uiso 1 1 calc R . .
H24B H 0.1159 0.5194 0.0731 0.070 Uiso 1 1 calc R . .
H24C H 0.0494 0.5523 0.0168 0.070 Uiso 1 1 calc R . .
C25 C 0.2306(6) 0.9432(4) 0.0251(4) 0.054(2) Uani 1 1 d . . .
C26 C 0.2606(5) 0.8746(3) 0.0234(3) 0.0395(15) Uani 1 1 d . . .
H26A H 0.3280 0.8628 0.0442 0.047 Uiso 1 1 calc R . .
H26B H 0.2798 0.8692 -0.0211 0.047 Uiso 1 1 calc R . .
C27 C 0.1675(5) 0.8283(3) 0.0555(3) 0.0296(13) Uani 1 1 d . . .
H27A H 0.1380 0.8389 0.0974 0.035 Uiso 1 1 calc R . .
H27B H 0.1055 0.8342 0.0299 0.035 Uiso 1 1 calc R . .
C28 C 0.2087(5) 0.7579(3) 0.0639(3) 0.0296(13) Uani 1 1 d . . .
H28 H 0.2434 0.7495 0.0215 0.035 Uiso 1 1 calc R . .
C29 C 0.3171(5) 0.6166(3) 0.0480(3) 0.0390(15) Uani 1 1 d . . .
H29A H 0.3001 0.5972 0.0930 0.047 Uiso 1 1 calc R . .
H29B H 0.3552 0.5837 0.0252 0.047 Uiso 1 1 calc R . .
C30 C 0.3858(5) 0.6970(3) 0.0963(3) 0.0331(14) Uani 1 1 d . . .
C31 C 0.3000(4) 0.7425(3) 0.1084(3) 0.0274(13) Uani 1 1 d . . .
C32 C 0.2993(5) 0.7701(3) 0.1619(3) 0.0288(13) Uani 1 1 d . . .
H32 H 0.2409 0.8001 0.1711 0.035 Uiso 1 1 calc R . .
C33 C 0.3805(5) 0.7556(3) 0.2030(3) 0.0291(13) Uani 1 1 d . . .
C34 C 0.4655(5) 0.7104(3) 0.1882(3) 0.0334(14) Uani 1 1 d . . .
C35 C 0.4702(5) 0.6796(3) 0.1357(3) 0.0339(14) Uani 1 1 d . . .
C36 C 0.5632(5) 0.6300(4) 0.1215(4) 0.0528(19) Uani 1 1 d . . .
H36A H 0.5526 0.6144 0.0833 0.079 Uiso 1 1 calc R . .
H36B H 0.5604 0.5946 0.1570 0.079 Uiso 1 1 calc R . .
H36C H 0.6358 0.6496 0.1151 0.079 Uiso 1 1 calc R . .
C37 C 0.4797(6) 0.9251(4) 0.2435(4) 0.0482(18) Uani 1 1 d . . .
C38 C 0.3831(6) 0.9039(4) 0.2178(3) 0.0452(17) Uani 1 1 d . . .
H38A H 0.4113 0.8890 0.1778 0.054 Uiso 1 1 calc R . .
H38B H 0.3316 0.9409 0.2082 0.054 Uiso 1 1 calc R . .
C39 C 0.3175(5) 0.8509(3) 0.2620(3) 0.0379(15) Uani 1 1 d . . .
H39A H 0.2431 0.8504 0.2487 0.045 Uiso 1 1 calc R . .
H39B H 0.3061 0.8612 0.3050 0.045 Uiso 1 1 calc R . .
C40 C 0.3737(5) 0.7831(3) 0.2646(3) 0.0282(13) Uani 1 1 d . . .
H40 H 0.4519 0.7859 0.2731 0.034 Uiso 1 1 calc R . .
C41 C 0.5334(5) 0.6510(4) 0.2813(3) 0.0463(18) Uani 1 1 d . . .
H41A H 0.4788 0.6209 0.2754 0.056 Uiso 1 1 calc R . .
H41B H 0.6038 0.6264 0.2882 0.056 Uiso 1 1 calc R . .
C42 C 0.3743(5) 0.6821(3) 0.3508(3) 0.0336(14) Uani 1 1 d . . .
C43 C 0.3155(5) 0.7347(3) 0.3187(3) 0.0274(13) Uani 1 1 d . . .
C44 C 0.1993(5) 0.7395(3) 0.3387(3) 0.0261(12) Uani 1 1 d . . .
H44 H 0.1575 0.7741 0.3185 0.031 Uiso 1 1 calc R . .
C45 C 0.1424(4) 0.6956(3) 0.3872(2) 0.0235(12) Uani 1 1 d . . .
C46 C 0.2071(5) 0.6439(3) 0.4157(3) 0.0280(13) Uani 1 1 d . . .
C47 C 0.3235(5) 0.6363(3) 0.3986(3) 0.0329(14) Uani 1 1 d . . .
C48 C 0.3905(6) 0.5807(4) 0.4319(3) 0.0487(18) Uani 1 1 d . . .
H48A H 0.3402 0.5540 0.4640 0.073 Uiso 1 1 calc R . .
H48B H 0.4470 0.5971 0.4520 0.073 Uiso 1 1 calc R . .
H48C H 0.4273 0.5553 0.4011 0.073 Uiso 1 1 calc R . .
C49 C 0.0111(5) 1.0933(3) 0.3594(3) 0.0376(15) Uani 1 1 d . . .
C50 C 0.0605(6) 1.1498(3) 0.3759(3) 0.0472(17) Uani 1 1 d . . .
H50A H 0.1098 1.1346 0.4083 0.057 Uiso 1 1 calc R . .
H50B H -0.0006 1.1765 0.3945 0.057 Uiso 1 1 calc R . .
C51 C 0.1278(5) 1.1910(3) 0.3193(3) 0.0393(15) Uani 1 1 d . . .
H51A H 0.0822 1.2011 0.2844 0.047 Uiso 1 1 calc R . .
H51B H 0.1954 1.1664 0.3046 0.047 Uiso 1 1 calc R . .
C52 C 0.1633(5) 1.2537(3) 0.3350(3) 0.0387(15) Uani 1 1 d . . .
H52 H 0.0935 1.2756 0.3524 0.046 Uiso 1 1 calc R . .
C53 C 0.1666(7) 1.3915(5) 0.3753(5) 0.072(3) Uani 1 1 d . . .
H53A H 0.2480 1.3966 0.3639 0.086 Uiso 1 1 calc R . .
H53B H 0.1351 1.4299 0.3919 0.086 Uiso 1 1 calc R . .
C54 C 0.2334(5) 1.2898(4) 0.4266(3) 0.0450(17) Uani 1 1 d . . .
C55 C 0.2421(5) 1.2465(3) 0.3849(3) 0.0386(15) Uani 1 1 d . . .
C56 C 0.3276(5) 1.1988(3) 0.3884(3) 0.0376(15) Uani 1 1 d . . .
H56 H 0.3365 1.1706 0.3590 0.045 Uiso 1 1 calc R . .
C57 C 0.4014(6) 1.1916(4) 0.4349(3) 0.0477(18) Uani 1 1 d . . .
C58 C 0.3844(6) 1.2345(4) 0.4774(3) 0.054(2) Uani 1 1 d . . .
C59 C 0.3038(6) 1.2842(4) 0.4747(3) 0.053(2) Uani 1 1 d . . .
C60 C 0.2927(7) 1.3318(5) 0.5210(4) 0.075(3) Uani 1 1 d . . .
H60A H 0.2319 1.3629 0.5120 0.112 Uiso 1 1 calc R . .
H60B H 0.3627 1.3538 0.5162 0.112 Uiso 1 1 calc R . .
H60C H 0.2765 1.3088 0.5643 0.112 Uiso 1 1 calc R . .
C61 C 0.6591(6) 1.0221(3) 0.3714(3) 0.0407(16) Uani 1 1 d . . .
C62 C 0.5682(6) 1.0276(4) 0.4239(4) 0.056(2) Uani 1 1 d . . .
H62A H 0.6029 1.0334 0.4607 0.067 Uiso 1 1 calc R . .
H62B H 0.5306 0.9865 0.4353 0.067 Uiso 1 1 calc R . .
C63 C 0.4774(6) 1.0808(4) 0.4134(3) 0.0469(17) Uani 1 1 d . . .
H63A H 0.4050 1.0649 0.4359 0.056 Uiso 1 1 calc R . .
H63B H 0.4708 1.0909 0.3679 0.056 Uiso 1 1 calc R . .
C64 C 0.5007(6) 1.1427(4) 0.4360(3) 0.0458(17) Uani 1 1 d . . .
H64 H 0.5144 1.1305 0.4808 0.055 Uiso 1 1 calc R . .
C65 C 0.5548(7) 1.2505(5) 0.5183(5) 0.078(3) Uani 1 1 d . . .
H65A H 0.5523 1.2908 0.4880 0.094 Uiso 1 1 calc R . .
H65B H 0.5711 1.2608 0.5584 0.094 Uiso 1 1 calc R . .
C66 C 0.6664(6) 1.2144(4) 0.4278(4) 0.0471(18) Uani 1 1 d . . .
C67 C 0.6046(5) 1.1768(3) 0.3991(3) 0.0396(16) Uani 1 1 d . . .
C68 C 0.6378(5) 1.1772(3) 0.3350(3) 0.0400(16) Uani 1 1 d . . .
H68 H 0.5971 1.1526 0.3145 0.048 Uiso 1 1 calc R . .
C69 C 0.7276(5) 1.2114(3) 0.2983(3) 0.0391(15) Uani 1 1 d . . .
C70 C 0.7831(5) 1.2504(3) 0.3296(4) 0.0440(17) Uani 1 1 d . . .
C71 C 0.7542(6) 1.2521(4) 0.3950(3) 0.0482(18) Uani 1 1 d . . .
C72 C 0.8189(6) 1.2936(4) 0.4267(4) 0.058(2) Uani 1 1 d . . .
H72A H 0.8758 1.3160 0.3953 0.087 Uiso 1 1 calc R . .
H72B H 0.8549 1.2666 0.4600 0.087 Uiso 1 1 calc R . .
H72C H 0.7673 1.3245 0.4450 0.087 Uiso 1 1 calc R . .
C73 C 0.8213(6) 1.0684(4) 0.1311(4) 0.0503(19) Uani 1 1 d . . .
C74 C 0.8215(8) 1.1343(5) 0.1488(5) 0.090(3) Uani 1 1 d . . .
H74A H 0.8999 1.1453 0.1480 0.108 Uiso 1 1 calc R . .
H74B H 0.7897 1.1656 0.1161 0.108 Uiso 1 1 calc R . .
C75 C 0.7574(6) 1.1411(4) 0.2124(3) 0.0476(17) Uani 1 1 d . . .
H75A H 0.7875 1.1093 0.2453 0.057 Uiso 1 1 calc R . .
H75B H 0.6782 1.1321 0.2130 0.057 Uiso 1 1 calc R . .
C76 C 0.7648(5) 1.2092(3) 0.2282(3) 0.0432(16) Uani 1 1 d . . .
H76 H 0.8452 1.2201 0.2189 0.052 Uiso 1 1 calc R . .
C77 C 0.8434(6) 1.3443(4) 0.2538(4) 0.054(2) Uani 1 1 d . . .
H77A H 0.8966 1.3771 0.2549 0.064 Uiso 1 1 calc R . .
H77B H 0.7682 1.3598 0.2705 0.064 Uiso 1 1 calc R . .
C78 C 0.7417(5) 1.3238(3) 0.1717(3) 0.0416(16) Uani 1 1 d . . .
C79 C 0.6997(5) 1.2623(3) 0.1887(3) 0.0385(15) Uani 1 1 d . . .
C80 C 0.5947(5) 1.2525(3) 0.1711(3) 0.0345(14) Uani 1 1 d . . .
H80 H 0.5641 1.2117 0.1837 0.041 Uiso 1 1 calc R . .
C81 C 0.5348(5) 1.3003(3) 0.1360(3) 0.0377(15) Uani 1 1 d . . .
C82 C 0.5840(6) 1.3598(3) 0.1172(3) 0.0414(16) Uani 1 1 d . . .
C83 C 0.6858(6) 1.3733(3) 0.1339(3) 0.0422(16) Uani 1 1 d . . .
C84 C 0.7380(7) 1.4385(4) 0.1104(4) 0.057(2) Uani 1 1 d . . .
H84A H 0.8085 1.4389 0.1272 0.085 Uiso 1 1 calc R . .
H84B H 0.6866 1.4717 0.1247 0.085 Uiso 1 1 calc R . .
H84C H 0.7521 1.4463 0.0643 0.085 Uiso 1 1 calc R . .
C85 C 0.4664(6) 1.1253(4) 0.0625(4) 0.0486(18) Uani 1 1 d . . .
C86 C 0.4627(7) 1.1993(4) 0.0568(4) 0.0541(19) Uani 1 1 d . . .
H86A H 0.5398 1.2140 0.0520 0.065 Uiso 1 1 calc R . .
H86B H 0.4298 1.2189 0.0186 0.065 Uiso 1 1 calc R . .
C87 C 0.3930(6) 1.2222(4) 0.1155(3) 0.0439(17) Uani 1 1 d . . .
H87A H 0.3127 1.2188 0.1133 0.053 Uiso 1 1 calc R . .
H87B H 0.4109 1.1937 0.1541 0.053 Uiso 1 1 calc R . .
C88 C 0.4148(6) 1.2918(3) 0.1206(3) 0.0435(16) Uani 1 1 d . . .
H88 H 0.4058 1.3195 0.0794 0.052 Uiso 1 1 calc R . .
C89 C 0.4485(6) 1.4494(4) 0.1053(4) 0.057(2) Uani 1 1 d . . .
H89A H 0.4665 1.4531 0.1473 0.068 Uiso 1 1 calc R . .
H89B H 0.4498 1.4923 0.0793 0.068 Uiso 1 1 calc R . .
C90 C 0.3030(6) 1.3828(4) 0.1682(3) 0.0482(18) Uani 1 1 d . . .
C91 C 0.3312(5) 1.3169(3) 0.1728(3) 0.0376(15) Uani 1 1 d . . .
C92 C 0.2848(5) 1.2764(3) 0.2270(3) 0.0361(14) Uani 1 1 d . . .
H92 H 0.3023 1.2322 0.2306 0.043 Uiso 1 1 calc R . .
C93 C 0.2129(5) 1.2982(3) 0.2766(3) 0.0402(16) Uani 1 1 d . . .
C94 C 0.1909(5) 1.3656(3) 0.2705(3) 0.0429(16) Uani 1 1 d . . .
C95 C 0.2344(6) 1.4076(4) 0.2173(4) 0.0530(19) Uani 1 1 d . . .
C96 C 0.2083(8) 1.4798(4) 0.2127(5) 0.076(3) Uani 1 1 d . . .
H96A H 0.2450 1.5023 0.1725 0.114 Uiso 1 1 calc R . .
H96B H 0.2359 1.4947 0.2474 0.114 Uiso 1 1 calc R . .
H96C H 0.1275 1.4882 0.2154 0.114 Uiso 1 1 calc R . .
C97 C -0.1267(9) 0.7820(6) -0.0401(5) 0.092(3) Uani 1 1 d . . .
H97 H -0.0715 0.8094 -0.0641 0.111 Uiso 1 1 calc R . .
C98 C -0.1948(11) 0.6771(7) -0.0099(7) 0.119(4) Uani 1 1 d . . .
H98A H -0.1726 0.6343 -0.0184 0.179 Uiso 1 1 calc R . .
H98B H -0.2680 0.6894 -0.0232 0.179 Uiso 1 1 calc R . .
H98C H -0.1991 0.6772 0.0353 0.179 Uiso 1 1 calc R . .
C99 C -0.0332(14) 0.6975(8) -0.0892(8) 0.163(7) Uani 1 1 d . . .
H99A H -0.0385 0.6513 -0.0842 0.244 Uiso 1 1 calc R . .
H99B H 0.0415 0.7075 -0.0828 0.244 Uiso 1 1 calc R . .
H99C H -0.0470 0.7173 -0.1316 0.244 Uiso 1 1 calc R . .
C100 C 0.5423(17) 1.4683(11) 0.2912(8) 0.168(7) Uani 1 1 d . . .
H100 H 0.5674 1.4992 0.3117 0.202 Uiso 1 1 calc R . .
C101 C 0.5012(8) 1.3521(6) 0.3080(6) 0.098(4) Uani 1 1 d . . .
H10A H 0.4989 1.3178 0.3445 0.147 Uiso 1 1 calc R . .
H10B H 0.5573 1.3411 0.2740 0.147 Uiso 1 1 calc R . .
H10C H 0.4279 1.3579 0.2935 0.147 Uiso 1 1 calc R . .
C102 C 0.5507(12) 1.4082(8) 0.3923(7) 0.145(6) Uani 1 1 d . . .
H10D H 0.5410 1.3652 0.4164 0.218 Uiso 1 1 calc R . .
H10E H 0.4977 1.4378 0.4118 0.218 Uiso 1 1 calc R . .
H10F H 0.6270 1.4209 0.3921 0.218 Uiso 1 1 calc R . .
C103 C -0.0411(19) 0.9314(12) 0.2180(11) 0.198(8) Uani 1 1 d U . .
H103 H -0.0560 0.9378 0.1758 0.237 Uiso 1 1 calc R . .
N1 N -0.1140(7) 0.7212(4) -0.0441(4) 0.081(2) Uani 1 1 d . . .
N2 N 0.5297(7) 1.4096(4) 0.3252(4) 0.077(2) Uani 1 1 d . . .
O1 O 0.0267(4) 0.9081(2) 0.4702(2) 0.0504(12) Uani 1 1 d . . .
O2 O -0.0903(4) 0.8989(2) 0.4016(3) 0.0583(14) Uani 1 1 d . . .
O3 O -0.2622(6) 0.8852(3) 0.1971(3) 0.0731(18) Uani 1 1 d . . .
O4 O -0.3129(3) 0.8999(2) 0.10059(19) 0.0355(10) Uani 1 1 d . . .
O5 O 0.1522(8) 0.9567(4) 0.0647(6) 0.181(6) Uani 1 1 d . . .
O6 O 0.2924(3) 0.9868(2) -0.0084(2) 0.0401(10) Uani 1 1 d . . .
O7 O 0.5429(4) 0.9687(3) 0.2086(2) 0.0518(13) Uani 1 1 d . . .
O8 O 0.5032(5) 0.9009(3) 0.2975(3) 0.087(2) Uani 1 1 d . . .
O9 O -0.0137(5) 1.0924(3) 0.3059(2) 0.0595(15) Uani 1 1 d . . .
O10 O -0.0075(4) 1.0437(2) 0.4027(2) 0.0437(11) Uani 1 1 d . . .
O11 O 0.4164(5) 1.1030(3) 0.0252(3) 0.0741(17) Uani 1 1 d . . .
O12 O 0.5257(4) 1.0927(2) 0.1022(2) 0.0520(12) Uani 1 1 d . . .
O13 O 0.7366(4) 1.0332(3) 0.1547(3) 0.0579(14) Uani 1 1 d . . .
O14 O 0.8974(5) 1.0515(4) 0.0933(4) 0.094(2) Uani 1 1 d . . .
O15 O 0.6345(4) 1.0211(2) 0.3167(2) 0.0523(13) Uani 1 1 d . . .
O16 O 0.7599(4) 1.0143(3) 0.3850(2) 0.0507(13) Uani 1 1 d . . .
O17 O 0.1538(3) 0.5972(2) 0.46337(17) 0.0305(9) Uani 1 1 d . . .
O18 O -0.0206(3) 0.56467(19) 0.44177(18) 0.0316(9) Uani 1 1 d . . .
O19 O -0.2017(3) 0.55733(19) 0.25966(19) 0.0318(9) Uani 1 1 d . . .
O20 O -0.1397(3) 0.5775(2) 0.14922(18) 0.0335(10) Uani 1 1 d . . .
O21 O 0.2131(3) 0.6367(2) 0.02356(19) 0.0391(10) Uani 1 1 d . . .
O22 O 0.3914(3) 0.6674(2) 0.04257(19) 0.0370(10) Uani 1 1 d . . .
O23 O 0.5535(3) 0.6967(2) 0.2251(2) 0.0403(11) Uani 1 1 d . . .
O24 O 0.4927(3) 0.6767(2) 0.3359(2) 0.0405(11) Uani 1 1 d . . .
O25 O 0.1201(4) 1.3893(2) 0.3189(3) 0.0566(13) Uani 1 1 d . . .
O26 O 0.1488(4) 1.3378(3) 0.4249(3) 0.0542(13) Uani 1 1 d . . .
O27 O 0.4475(4) 1.2238(3) 0.5290(2) 0.0677(16) Uani 1 1 d . . .
O28 O 0.6431(4) 1.2111(3) 0.4951(2) 0.0643(15) Uani 1 1 d . . .
O29 O 0.8723(4) 1.2873(2) 0.2949(3) 0.0530(13) Uani 1 1 d . . .
O30 O 0.8431(4) 1.3379(2) 0.1893(2) 0.0509(12) Uani 1 1 d . . .
O31 O 0.5321(4) 1.4090(2) 0.0765(2) 0.0506(12) Uani 1 1 d . . .
O32 O 0.3390(4) 1.4256(3) 0.1122(2) 0.0579(14) Uani 1 1 d . . .
O1W O 0.1869(4) 1.0083(3) 0.4891(2) 0.0592(14) Uani 1 1 d . . .
O2W O 0.1046(8) 0.9584(5) 0.3105(5) 0.156(4) Uani 1 1 d . . .
O3W O -0.1210(5) 0.9647(3) 0.2571(3) 0.0766(17) Uani 1 1 d . . .
O4W O -0.2809(5) 0.8769(3) 0.3436(3) 0.088(2) Uani 1 1 d . . .
O5W O -0.5246(3) 0.9611(2) 0.0711(2) 0.0429(11) Uani 1 1 d . . .
O6W O -0.0850(5) 0.9265(5) 0.0384(6) 0.187(6) Uani 1 1 d . . .
O7W O -0.1721(11) 0.9344(6) -0.0996(5) 0.176(4) Uani 1 1 d U . .
O8W O -0.2059(7) 0.8070(3) -0.0070(3) 0.095(2) Uani 1 1 d . . .
O9W O 0.0447(13) 0.8955(14) 0.2265(9) 0.385(18) Uani 1 1 d . . .
O10W O -0.187(2) 0.9007(10) -0.2049(7) 0.404(19) Uani 1 1 d . . .
O11W O 0.2690(15) 1.0145(13) 0.3315(16) 0.390(18) Uani 1 1 d . . .
O12W O 0.3187(14) 0.9132(6) 0.4183(6) 0.205(6) Uani 1 1 d . . .
O13W O 0.4460(8) 1.0909(4) 0.2448(4) 0.118(3) Uani 1 1 d . . .
O14W O 0.195(3) 1.613(2) 0.252(2) 0.51(2) Uani 1 1 d . . .
O15W O 0.5262(15) 1.4851(6) 0.2409(7) 0.209(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O10 2.127(4) 2_576 ?
Mn1 O10 2.127(4) . ?
Mn1 O1 2.130(4) . ?
Mn1 O1 2.130(4) 2_576 ?
Mn1 O1W 2.213(4) . ?
Mn1 O1W 2.213(4) 2_576 ?
Mn2 O3W 2.075(5) . ?
Mn2 O2 2.112(5) . ?
Mn2 O16 2.133(5) 1_455 ?
Mn2 O10 2.187(4) . ?
Mn2 O2W 2.225(8) . ?
Mn2 O9 2.284(5) . ?
Mn2 C49 2.598(7) . ?
Mn3 O3 2.090(5) . ?
Mn3 O15 2.101(5) 1_455 ?
Mn3 O3W 2.156(6) . ?
Mn3 O7 2.229(5) 1_455 ?
Mn3 O4W 2.281(7) . ?
Mn3 O13 2.472(6) 1_455 ?
Mn4 O13 2.120(5) 1_455 ?
Mn4 O7 2.157(5) 1_455 ?
Mn4 O12 2.164(5) 1_455 ?
Mn4 O5W 2.165(4) . ?
Mn4 O4 2.223(4) . ?
Mn4 O6 2.257(5) 2_575 ?
Mn5 O7W 2.136(10) . ?
Mn5 O8W 2.178(7) . ?
Mn5 O4 2.186(4) . ?
Mn5 O6W 2.226(9) . ?
Mn5 O11 2.255(6) 2_575 ?
Mn5 O6 2.269(4) 2_575 ?
C1 O1 1.242(7) . ?
C1 O2 1.263(8) . ?
C1 C2 1.474(9) . ?
C2 C3 1.506(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.528(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C45 1.505(7) . ?
C4 C7 1.516(7) . ?
C4 H4 0.9800 . ?
C5 O17 1.409(7) . ?
C5 O18 1.416(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.380(8) . ?
C6 O18 1.392(6) . ?
C6 C7 1.393(8) . ?
C7 C8 1.374(7) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(8) . ?
C9 C16 1.525(7) . ?
C10 C11 1.385(7) . ?
C10 O19 1.400(6) . ?
C11 C12 1.485(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O3 1.232(7) . ?
C13 O4 1.272(7) . ?
C13 C14 1.495(8) . ?
C14 C15 1.507(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.526(8) . ?
C16 H16 0.9800 . ?
C17 O19 1.382(7) . ?
C17 O20 1.407(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.370(8) . ?
C18 C23 1.394(9) . ?
C18 O20 1.395(7) . ?
C19 C20 1.383(8) . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 C28 1.513(8) . ?
C22 O21 1.378(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.507(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.219(9) . ?
C25 O6 1.257(7) . ?
C25 C26 1.467(10) . ?
C26 C27 1.521(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.514(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.527(8) . ?
C28 H28 0.9800 . ?
C29 O22 1.404(8) . ?
C29 O21 1.422(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.381(8) . ?
C30 C35 1.392(8) . ?
C30 O22 1.393(7) . ?
C31 C32 1.371(8) . ?
C32 C33 1.383(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(8) . ?
C33 C40 1.519(8) . ?
C34 O23 1.385(7) . ?
C34 C35 1.388(9) . ?
C35 C36 1.504(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O8 1.238(8) . ?
C37 O7 1.279(8) . ?
C37 C38 1.467(9) . ?
C38 C39 1.499(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.529(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C43 1.508(8) . ?
C40 H40 0.9800 . ?
C41 O24 1.384(8) . ?
C41 O23 1.397(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.367(8) . ?
C42 C43 1.395(8) . ?
C42 O24 1.399(7) . ?
C43 C44 1.387(8) . ?
C44 C45 1.380(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(8) . ?
C46 C47 1.384(8) . ?
C46 O17 1.388(7) . ?
C47 C48 1.500(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O9 1.224(7) . ?
C49 O10 1.268(8) . ?
C49 C50 1.476(9) . ?
C50 C51 1.509(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.515(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C93 1.486(9) . ?
C52 C55 1.500(9) . ?
C52 H52 0.9800 . ?
C53 O26 1.404(10) . ?
C53 O25 1.408(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.374(9) . ?
C54 O26 1.376(8) . ?
C54 C59 1.402(10) . ?
C55 C56 1.380(9) . ?
C56 C57 1.402(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(10) . ?
C57 C64 1.513(10) . ?
C58 C59 1.370(11) . ?
C58 O27 1.399(9) . ?
C59 C60 1.515(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O15 1.249(8) . ?
C61 O16 1.267(8) . ?
C61 C62 1.454(10) . ?
C62 C63 1.513(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.519(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C67 1.509(9) . ?
C64 H64 0.9800 . ?
C65 O28 1.384(10) . ?
C65 O27 1.397(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C71 1.377(10) . ?
C66 C67 1.387(9) . ?
C66 O28 1.412(9) . ?
C67 C68 1.367(9) . ?
C68 C69 1.385(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.394(9) . ?
C69 C76 1.508(10) . ?
C70 O29 1.393(8) . ?
C70 C71 1.396(10) . ?
C71 C72 1.503(9) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O14 1.202(9) . ?
C73 O13 1.273(9) . ?
C73 C74 1.499(11) . ?
C74 C75 1.484(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.537(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C79 1.514(9) . ?
C76 H76 0.9800 . ?
C77 O29 1.404(9) . ?
C77 O30 1.410(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 O30 1.378(7) . ?
C78 C79 1.381(9) . ?
C78 C83 1.392(10) . ?
C79 C80 1.392(8) . ?
C80 C81 1.368(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.381(9) . ?
C81 C88 1.538(9) . ?
C82 C83 1.371(9) . ?
C82 O31 1.398(8) . ?
C83 C84 1.508(10) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 O11 1.231(9) . ?
C85 O12 1.260(8) . ?
C85 C86 1.535(11) . ?
C86 C87 1.533(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.525(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C91 1.526(9) . ?
C88 H88 0.9800 . ?
C89 O32 1.400(9) . ?
C89 O31 1.409(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 O32 1.389(8) . ?
C90 C95 1.388(10) . ?
C90 C91 1.391(10) . ?
C91 C92 1.372(9) . ?
C92 C93 1.386(9) . ?
C92 H92 0.9300 . ?
C93 C94 1.409(9) . ?
C94 C95 1.363(10) . ?
C94 O25 1.379(8) . ?
C95 C96 1.518(11) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 O8W 1.241(11) . ?
C97 N1 1.292(13) . ?
C97 H97 0.9300 . ?
C98 N1 1.405(15) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 N1 1.392(14) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 O15W 1.108(16) . ?
C100 N2 1.32(2) . ?
C100 H100 0.9300 . ?
C101 N2 1.399(13) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 N2 1.487(15) . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 O9W 1.24(2) . ?
C103 O3W 1.41(2) . ?
C103 H103 0.9300 . ?
O6 Mn4 2.257(5) 2_575 ?
O6 Mn5 2.269(4) 2_575 ?
O7 Mn4 2.157(5) 1_655 ?
O7 Mn3 2.229(5) 1_655 ?
O11 Mn5 2.255(6) 2_575 ?
O12 Mn4 2.164(5) 1_655 ?
O13 Mn4 2.120(5) 1_655 ?
O13 Mn3 2.472(6) 1_655 ?
O15 Mn3 2.101(5) 1_655 ?
O16 Mn2 2.133(5) 1_655 ?

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
O10 Mn1 O10 180.00(10) 2_576 . ?
O10 Mn1 O1 91.08(18) 2_576 . ?
O10 Mn1 O1 88.92(18) . . ?
O10 Mn1 O1 88.92(18) 2_576 2_576 ?
O10 Mn1 O1 91.08(18) . 2_576 ?
O1 Mn1 O1 180.0(2) . 2_576 ?
O10 Mn1 O1W 87.49(18) 2_576 . ?
O10 Mn1 O1W 92.51(18) . . ?
O1 Mn1 O1W 88.9(2) . . ?
O1 Mn1 O1W 91.1(2) 2_576 . ?
O10 Mn1 O1W 92.51(18) 2_576 2_576 ?
O10 Mn1 O1W 87.49(18) . 2_576 ?
O1 Mn1 O1W 91.1(2) . 2_576 ?
O1 Mn1 O1W 88.9(2) 2_576 2_576 ?
O1W Mn1 O1W 180.0(3) . 2_576 ?
O3W Mn2 O2 100.1(2) . . ?
O3W Mn2 O16 99.1(2) . 1_455 ?
O2 Mn2 O16 86.7(2) . 1_455 ?
O3W Mn2 O10 160.7(2) . . ?
O2 Mn2 O10 98.62(18) . . ?
O16 Mn2 O10 86.56(18) 1_455 . ?
O3W Mn2 O2W 90.3(4) . . ?
O2 Mn2 O2W 86.8(3) . . ?
O16 Mn2 O2W 169.3(3) 1_455 . ?
O10 Mn2 O2W 86.1(3) . . ?
O3W Mn2 O9 103.5(2) . . ?
O2 Mn2 O9 155.03(18) . . ?
O16 Mn2 O9 97.3(2) 1_455 . ?
O10 Mn2 O9 57.26(16) . . ?
O2W Mn2 O9 85.3(3) . . ?
O3W Mn2 C49 131.6(2) . . ?
O2 Mn2 C49 127.5(2) . . ?
O16 Mn2 C49 92.5(2) 1_455 . ?
O10 Mn2 C49 29.15(17) . . ?
O2W Mn2 C49 84.9(3) . . ?
O9 Mn2 C49 28.11(17) . . ?
O3 Mn3 O15 170.9(2) . 1_455 ?
O3 Mn3 O3W 90.0(2) . . ?
O15 Mn3 O3W 99.0(2) 1_455 . ?
O3 Mn3 O7 81.5(2) . 1_455 ?
O15 Mn3 O7 90.98(18) 1_455 1_455 ?
O3W Mn3 O7 152.8(2) . 1_455 ?
O3 Mn3 O4W 89.5(2) . . ?
O15 Mn3 O4W 90.3(2) 1_455 . ?
O3W Mn3 O4W 82.7(2) . . ?
O7 Mn3 O4W 122.7(2) 1_455 . ?
O3 Mn3 O13 84.3(2) . 1_455 ?
O15 Mn3 O13 98.18(19) 1_455 1_455 ?
O3W Mn3 O13 82.4(2) . 1_455 ?
O7 Mn3 O13 71.08(17) 1_455 1_455 ?
O4W Mn3 O13 163.9(2) . 1_455 ?
O13 Mn4 O7 79.66(19) 1_455 1_455 ?
O13 Mn4 O12 89.04(19) 1_455 1_455 ?
O7 Mn4 O12 93.5(2) 1_455 1_455 ?
O13 Mn4 O5W 174.7(2) 1_455 . ?
O7 Mn4 O5W 95.14(17) 1_455 . ?
O12 Mn4 O5W 90.24(18) 1_455 . ?
O13 Mn4 O4 100.12(18) 1_455 . ?
O7 Mn4 O4 92.86(18) 1_455 . ?
O12 Mn4 O4 169.66(16) 1_455 . ?
O5W Mn4 O4 81.08(16) . . ?
O13 Mn4 O6 97.76(19) 1_455 2_575 ?
O7 Mn4 O6 169.26(18) 1_455 2_575 ?
O12 Mn4 O6 96.87(17) 1_455 2_575 ?
O5W Mn4 O6 87.54(16) . 2_575 ?
O4 Mn4 O6 77.26(15) . 2_575 ?
O7W Mn5 O8W 89.4(4) . . ?
O7W Mn5 O4 170.6(3) . . ?
O8W Mn5 O4 99.9(2) . . ?
O7W Mn5 O6W 96.0(5) . . ?
O8W Mn5 O6W 98.0(3) . . ?
O4 Mn5 O6W 81.3(3) . . ?
O7W Mn5 O11 92.4(4) . 2_575 ?
O8W Mn5 O11 87.5(3) . 2_575 ?
O4 Mn5 O11 89.57(19) . 2_575 ?
O6W Mn5 O11 170.0(4) . 2_575 ?
O7W Mn5 O6 93.1(3) . 2_575 ?
O8W Mn5 O6 175.7(2) . 2_575 ?
O4 Mn5 O6 77.74(16) . 2_575 ?
O6W Mn5 O6 85.3(3) . 2_575 ?
O11 Mn5 O6 88.91(18) 2_575 2_575 ?
O1 C1 O2 123.2(6) . . ?
O1 C1 C2 117.7(6) . . ?
O2 C1 C2 119.0(6) . . ?
C1 C2 C3 115.5(5) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.7(5) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C45 C4 C7 109.0(4) . . ?
C45 C4 C3 113.9(5) . . ?
C7 C4 C3 111.7(4) . . ?
C45 C4 H4 107.3 . . ?
C7 C4 H4 107.3 . . ?
C3 C4 H4 107.3 . . ?
O17 C5 O18 113.0(5) . . ?
O17 C5 H5A 109.0 . . ?
O18 C5 H5A 109.0 . . ?
O17 C5 H5B 109.0 . . ?
O18 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C11 C6 O18 117.9(5) . . ?
C11 C6 C7 122.5(5) . . ?
O18 C6 C7 119.5(5) . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 C4 122.0(5) . . ?
C6 C7 C4 120.5(4) . . ?
C7 C8 C9 122.4(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 117.5(5) . . ?
C10 C9 C16 121.4(5) . . ?
C8 C9 C16 121.1(5) . . ?
C9 C10 C11 123.4(5) . . ?
C9 C10 O19 119.8(5) . . ?
C11 C10 O19 116.8(5) . . ?
C6 C11 C10 116.5(5) . . ?
C6 C11 C12 122.1(5) . . ?
C10 C11 C12 121.3(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O4 122.6(6) . . ?
O3 C13 C14 117.6(5) . . ?
O4 C13 C14 119.8(5) . . ?
C13 C14 C15 112.1(5) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 114.5(5) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C9 112.0(4) . . ?
C15 C16 C19 115.1(5) . . ?
C9 C16 C19 106.5(4) . . ?
C15 C16 H16 107.6 . . ?
C9 C16 H16 107.6 . . ?
C19 C16 H16 107.6 . . ?
O19 C17 O20 113.8(5) . . ?
O19 C17 H17A 108.8 . . ?
O20 C17 H17A 108.8 . . ?
O19 C17 H17B 108.8 . . ?
O20 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 122.5(5) . . ?
C19 C18 O20 120.0(5) . . ?
C23 C18 O20 117.4(5) . . ?
C18 C19 C20 117.8(5) . . ?
C18 C19 C16 120.1(5) . . ?
C20 C19 C16 122.0(5) . . ?
C19 C20 C21 122.0(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 118.1(5) . . ?
C22 C21 C28 119.3(5) . . ?
C20 C21 C28 122.5(5) . . ?
O21 C22 C21 120.5(5) . . ?
O21 C22 C23 117.4(5) . . ?
C21 C22 C23 122.0(5) . . ?
C22 C23 C18 117.5(5) . . ?
C22 C23 C24 121.2(6) . . ?
C18 C23 C24 121.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O6 120.6(8) . . ?
O5 C25 C26 118.4(7) . . ?
O6 C25 C26 120.5(6) . . ?
C25 C26 C27 114.7(6) . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 112.9(5) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 C27 113.9(5) . . ?
C21 C28 C31 108.1(4) . . ?
C27 C28 C31 112.8(5) . . ?
C21 C28 H28 107.2 . . ?
C27 C28 H28 107.2 . . ?
C31 C28 H28 107.2 . . ?
O22 C29 O21 113.5(5) . . ?
O22 C29 H29A 108.9 . . ?
O21 C29 H29A 108.9 . . ?
O22 C29 H29B 108.9 . . ?
O21 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C35 122.4(6) . . ?
C31 C30 O22 120.1(5) . . ?
C35 C30 O22 117.4(5) . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 C28 123.2(5) . . ?
C30 C31 C28 119.3(5) . . ?
C31 C32 C33 123.6(6) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 116.7(5) . . ?
C32 C33 C40 122.7(5) . . ?
C34 C33 C40 120.4(5) . . ?
C33 C34 O23 119.6(5) . . ?
C33 C34 C35 122.9(5) . . ?
O23 C34 C35 117.4(5) . . ?
C34 C35 C30 117.0(6) . . ?
C34 C35 C36 121.4(6) . . ?
C30 C35 C36 121.5(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 O7 119.0(6) . . ?
O8 C37 C38 121.9(7) . . ?
O7 C37 C38 119.1(6) . . ?
C37 C38 C39 114.5(6) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 115.1(6) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C43 C40 C33 107.8(5) . . ?
C43 C40 C39 112.1(5) . . ?
C33 C40 C39 114.9(5) . . ?
C43 C40 H40 107.2 . . ?
C33 C40 H40 107.2 . . ?
C39 C40 H40 107.2 . . ?
O24 C41 O23 114.7(6) . . ?
O24 C41 H41A 108.6 . . ?
O23 C41 H41A 108.6 . . ?
O24 C41 H41B 108.6 . . ?
O23 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C47 C42 C43 123.8(5) . . ?
C47 C42 O24 117.1(5) . . ?
C43 C42 O24 119.0(5) . . ?
C44 C43 C42 116.0(5) . . ?
C44 C43 C40 121.6(5) . . ?
C42 C43 C40 122.4(5) . . ?
C45 C44 C43 123.4(5) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C44 C45 C46 116.8(5) . . ?
C44 C45 C4 122.3(5) . . ?
C46 C45 C4 120.8(5) . . ?
C47 C46 O17 117.7(5) . . ?
C47 C46 C45 123.0(5) . . ?
O17 C46 C45 119.3(5) . . ?
C42 C47 C46 116.9(5) . . ?
C42 C47 C48 121.8(5) . . ?
C46 C47 C48 121.2(5) . . ?
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 . . ?
O9 C49 O10 118.7(6) . . ?
O9 C49 C50 122.9(6) . . ?
O10 C49 C50 118.4(6) . . ?
O9 C49 Mn2 61.6(4) . . ?
O10 C49 Mn2 57.1(3) . . ?
C50 C49 Mn2 175.6(5) . . ?
C49 C50 C51 113.7(6) . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 112.8(5) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C93 C52 C55 109.2(5) . . ?
C93 C52 C51 111.9(5) . . ?
C55 C52 C51 115.7(6) . . ?
C93 C52 H52 106.4 . . ?
C55 C52 H52 106.4 . . ?
C51 C52 H52 106.4 . . ?
O26 C53 O25 116.4(7) . . ?
O26 C53 H53A 108.2 . . ?
O25 C53 H53A 108.2 . . ?
O26 C53 H53B 108.2 . . ?
O25 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C55 C54 O26 120.1(6) . . ?
C55 C54 C59 121.9(7) . . ?
O26 C54 C59 117.9(6) . . ?
C54 C55 C56 118.3(6) . . ?
C54 C55 C52 119.9(6) . . ?
C56 C55 C52 121.7(6) . . ?
C55 C56 C57 122.2(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 116.6(7) . . ?
C58 C57 C64 120.9(6) . . ?
C56 C57 C64 122.3(6) . . ?
C59 C58 C57 123.8(7) . . ?
C59 C58 O27 118.2(7) . . ?
C57 C58 O27 117.9(7) . . ?
C58 C59 C54 117.2(7) . . ?
C58 C59 C60 121.3(7) . . ?
C54 C59 C60 121.5(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O15 C61 O16 123.4(6) . . ?
O15 C61 C62 119.3(6) . . ?
O16 C61 C62 117.1(6) . . ?
C61 C62 C63 118.1(6) . . ?
C61 C62 H62A 107.8 . . ?
C63 C62 H62A 107.8 . . ?
C61 C62 H62B 107.8 . . ?
C63 C62 H62B 107.8 . . ?
H62A C62 H62B 107.1 . . ?
C62 C63 C64 114.0(6) . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.6 . . ?
C67 C64 C57 107.7(6) . . ?
C67 C64 C63 114.1(6) . . ?
C57 C64 C63 113.5(5) . . ?
C67 C64 H64 107.1 . . ?
C57 C64 H64 107.1 . . ?
C63 C64 H64 107.1 . . ?
O28 C65 O27 114.9(8) . . ?
O28 C65 H65A 108.6 . . ?
O27 C65 H65A 108.6 . . ?
O28 C65 H65B 108.6 . . ?
O27 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
C71 C66 C67 123.6(7) . . ?
C71 C66 O28 117.7(6) . . ?
C67 C66 O28 118.6(6) . . ?
C68 C67 C66 116.1(6) . . ?
C68 C67 C64 122.8(6) . . ?
C66 C67 C64 120.9(6) . . ?
C67 C68 C69 124.7(6) . . ?
C67 C68 H68 117.7 . . ?
C69 C68 H68 117.7 . . ?
C68 C69 C70 116.3(6) . . ?
C68 C69 C76 123.5(6) . . ?
C70 C69 C76 120.2(6) . . ?
O29 C70 C71 118.9(6) . . ?
O29 C70 C69 119.0(7) . . ?
C71 C70 C69 122.1(7) . . ?
C66 C71 C70 117.2(6) . . ?
C66 C71 C72 122.9(7) . . ?
C70 C71 C72 119.9(7) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O14 C73 O13 122.1(8) . . ?
O14 C73 C74 119.6(8) . . ?
O13 C73 C74 118.2(7) . . ?
C75 C74 C73 115.3(8) . . ?
C75 C74 H74A 108.4 . . ?
C73 C74 H74A 108.4 . . ?
C75 C74 H74B 108.5 . . ?
C73 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 C76 112.4(7) . . ?
C74 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.9 . . ?
C69 C76 C79 108.6(5) . . ?
C69 C76 C75 112.4(6) . . ?
C79 C76 C75 114.8(5) . . ?
C69 C76 H76 106.9 . . ?
C79 C76 H76 106.9 . . ?
C75 C76 H76 106.9 . . ?
O29 C77 O30 115.3(6) . . ?
O29 C77 H77A 108.5 . . ?
O30 C77 H77A 108.5 . . ?
O29 C77 H77B 108.5 . . ?
O30 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
O30 C78 C79 121.2(6) . . ?
O30 C78 C83 117.4(6) . . ?
C79 C78 C83 121.4(6) . . ?
C78 C79 C80 117.8(6) . . ?
C78 C79 C76 119.8(5) . . ?
C80 C79 C76 122.3(6) . . ?
C81 C80 C79 122.8(6) . . ?
C81 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
C80 C81 C82 116.9(6) . . ?
C80 C81 C88 123.4(6) . . ?
C82 C81 C88 119.6(6) . . ?
C83 C82 C81 123.4(6) . . ?
C83 C82 O31 116.7(6) . . ?
C81 C82 O31 119.7(6) . . ?
C82 C83 C78 117.6(6) . . ?
C82 C83 C84 121.4(7) . . ?
C78 C83 C84 121.0(6) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O11 C85 O12 125.4(7) . . ?
O11 C85 C86 117.1(6) . . ?
O12 C85 C86 117.4(6) . . ?
C87 C86 C85 112.5(6) . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C88 C87 C86 113.5(6) . . ?
C88 C87 H87A 108.9 . . ?
C86 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C86 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 C91 112.4(6) . . ?
C87 C88 C81 113.3(6) . . ?
C91 C88 C81 106.4(5) . . ?
C87 C88 H88 108.2 . . ?
C91 C88 H88 108.2 . . ?
C81 C88 H88 108.2 . . ?
O32 C89 O31 112.3(6) . . ?
O32 C89 H89A 109.1 . . ?
O31 C89 H89A 109.1 . . ?
O32 C89 H89B 109.1 . . ?
O31 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
O32 C90 C95 117.9(7) . . ?
O32 C90 C91 120.2(6) . . ?
C95 C90 C91 121.8(7) . . ?
C92 C91 C90 117.4(6) . . ?
C92 C91 C88 121.8(6) . . ?
C90 C91 C88 120.7(6) . . ?
C91 C92 C93 123.2(6) . . ?
C91 C92 H92 118.4 . . ?
C93 C92 H92 118.4 . . ?
C92 C93 C94 116.9(6) . . ?
C92 C93 C52 122.6(6) . . ?
C94 C93 C52 120.5(6) . . ?
C95 C94 O25 119.4(6) . . ?
C95 C94 C93 121.8(6) . . ?
O25 C94 C93 118.7(6) . . ?
C94 C95 C90 118.7(7) . . ?
C94 C95 C96 120.0(7) . . ?
C90 C95 C96 121.2(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O8W C97 N1 125.7(11) . . ?
O8W C97 H97 117.2 . . ?
N1 C97 H97 117.2 . . ?
N1 C98 H98A 109.5 . . ?
N1 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N1 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1 C99 H99A 109.5 . . ?
N1 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N1 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O15W C100 N2 127.2(19) . . ?
O15W C100 H100 116.4 . . ?
N2 C100 H100 116.4 . . ?
N2 C101 H10A 109.5 . . ?
N2 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N2 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N2 C102 H10D 109.5 . . ?
N2 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N2 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O9W C103 O3W 135(2) . . ?
O9W C103 H103 112.3 . . ?
O3W C103 H103 112.3 . . ?
C97 N1 C99 122.9(11) . . ?
C97 N1 C98 120.4(10) . . ?
C99 N1 C98 115.9(12) . . ?
C100 N2 C101 130.8(11) . . ?
C100 N2 C102 110.6(12) . . ?
C101 N2 C102 118.6(11) . . ?
C1 O1 Mn1 137.6(4) . . ?
C1 O2 Mn2 125.1(5) . . ?
C13 O3 Mn3 149.9(4) . . ?
C13 O4 Mn5 127.0(4) . . ?
C13 O4 Mn4 120.2(4) . . ?
Mn5 O4 Mn4 103.79(17) . . ?
C25 O6 Mn4 134.5(5) . 2_575 ?
C25 O6 Mn5 117.5(4) . 2_575 ?
Mn4 O6 Mn5 100.09(16) 2_575 2_575 ?
C37 O7 Mn4 139.2(4) . 1_655 ?
C37 O7 Mn3 101.9(4) . 1_655 ?
Mn4 O7 Mn3 101.81(19) 1_655 1_655 ?
C49 O9 Mn2 90.3(4) . . ?
C49 O10 Mn1 147.2(4) . . ?
C49 O10 Mn2 93.7(4) . . ?
Mn1 O10 Mn2 119.1(2) . . ?
C85 O11 Mn5 142.7(6) . 2_575 ?
C85 O12 Mn4 134.0(5) . 1_655 ?
C73 O13 Mn4 130.4(5) . 1_655 ?
C73 O13 Mn3 131.3(5) . 1_655 ?
Mn4 O13 Mn3 95.40(19) 1_655 1_655 ?
C61 O15 Mn3 126.4(4) . 1_655 ?
C61 O16 Mn2 137.7(4) . 1_655 ?
C46 O17 C5 114.4(4) . . ?
C6 O18 C5 115.7(4) . . ?
C17 O19 C10 115.7(4) . . ?
C18 O20 C17 116.2(4) . . ?
C22 O21 C29 116.0(4) . . ?
C30 O22 C29 116.1(5) . . ?
C34 O23 C41 116.7(5) . . ?
C41 O24 C42 116.1(4) . . ?
C94 O25 C53 116.7(5) . . ?
C54 O26 C53 116.3(5) . . ?
C58 O27 C65 117.1(6) . . ?
C65 O28 C66 117.6(6) . . ?
C70 O29 C77 117.2(5) . . ?
C78 O30 C77 117.6(5) . . ?
C82 O31 C89 117.3(5) . . ?
C90 O32 C89 117.5(5) . . ?
C103 O3W Mn2 119.3(10) . . ?
C103 O3W Mn3 119.4(9) . . ?
Mn2 O3W Mn3 116.5(3) . . ?
C97 O8W Mn5 128.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -168.0(6) . . . . ?
O2 C1 C2 C3 10.7(10) . . . . ?
C1 C2 C3 C4 169.9(6) . . . . ?
C2 C3 C4 C45 -64.5(6) . . . . ?
C2 C3 C4 C7 171.5(5) . . . . ?
C11 C6 C7 C8 -3.8(8) . . . . ?
O18 C6 C7 C8 -180.0(4) . . . . ?
C11 C6 C7 C4 177.7(5) . . . . ?
O18 C6 C7 C4 1.5(7) . . . . ?
C45 C4 C7 C8 -92.2(6) . . . . ?
C3 C4 C7 C8 34.5(7) . . . . ?
C45 C4 C7 C6 86.3(6) . . . . ?
C3 C4 C7 C6 -147.1(5) . . . . ?
C6 C7 C8 C9 1.9(7) . . . . ?
C4 C7 C8 C9 -179.6(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C7 C8 C9 C16 -177.8(5) . . . . ?
C8 C9 C10 C11 -1.7(8) . . . . ?
C16 C9 C10 C11 176.9(5) . . . . ?
C8 C9 C10 O19 175.8(5) . . . . ?
C16 C9 C10 O19 -5.7(8) . . . . ?
O18 C6 C11 C10 179.2(5) . . . . ?
C7 C6 C11 C10 2.9(8) . . . . ?
O18 C6 C11 C12 -0.8(8) . . . . ?
C7 C6 C11 C12 -177.0(5) . . . . ?
C9 C10 C11 C6 -0.1(8) . . . . ?
O19 C10 C11 C6 -177.6(5) . . . . ?
C9 C10 C11 C12 179.9(5) . . . . ?
O19 C10 C11 C12 2.3(8) . . . . ?
O3 C13 C14 C15 -1.5(9) . . . . ?
O4 C13 C14 C15 179.7(5) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 C9 -174.7(5) . . . . ?
C14 C15 C16 C19 63.5(6) . . . . ?
C10 C9 C16 C15 148.7(5) . . . . ?
C8 C9 C16 C15 -32.8(7) . . . . ?
C10 C9 C16 C19 -84.6(6) . . . . ?
C8 C9 C16 C19 93.9(6) . . . . ?
C23 C18 C19 C20 2.3(8) . . . . ?
O20 C18 C19 C20 -174.8(5) . . . . ?
C23 C18 C19 C16 -176.0(5) . . . . ?
O20 C18 C19 C16 6.9(7) . . . . ?
C15 C16 C19 C18 -152.0(5) . . . . ?
C9 C16 C19 C18 83.3(6) . . . . ?
C15 C16 C19 C20 29.8(7) . . . . ?
C9 C16 C19 C20 -94.9(6) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C16 C19 C20 C21 176.8(5) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C19 C20 C21 C28 -178.6(5) . . . . ?
C20 C21 C22 O21 179.6(5) . . . . ?
C28 C21 C22 O21 -2.8(7) . . . . ?
C20 C21 C22 C23 2.8(8) . . . . ?
C28 C21 C22 C23 -179.5(5) . . . . ?
O21 C22 C23 C18 -178.8(5) . . . . ?
C21 C22 C23 C18 -2.0(8) . . . . ?
O21 C22 C23 C24 0.3(8) . . . . ?
C21 C22 C23 C24 177.1(5) . . . . ?
C19 C18 C23 C22 -0.7(8) . . . . ?
O20 C18 C23 C22 176.6(5) . . . . ?
C19 C18 C23 C24 -179.8(5) . . . . ?
O20 C18 C23 C24 -2.5(8) . . . . ?
O5 C25 C26 C27 19.5(13) . . . . ?
O6 C25 C26 C27 -168.5(6) . . . . ?
C25 C26 C27 C28 -169.2(6) . . . . ?
C22 C21 C28 C27 146.3(5) . . . . ?
C20 C21 C28 C27 -36.1(7) . . . . ?
C22 C21 C28 C31 -87.4(6) . . . . ?
C20 C21 C28 C31 90.1(6) . . . . ?
C26 C27 C28 C21 -172.8(5) . . . . ?
C26 C27 C28 C31 63.5(7) . . . . ?
C35 C30 C31 C32 -0.9(9) . . . . ?
O22 C30 C31 C32 -179.8(5) . . . . ?
C35 C30 C31 C28 -178.5(5) . . . . ?
O22 C30 C31 C28 2.6(8) . . . . ?
C21 C28 C31 C32 -90.0(7) . . . . ?
C27 C28 C31 C32 36.8(8) . . . . ?
C21 C28 C31 C30 87.4(6) . . . . ?
C27 C28 C31 C30 -145.7(5) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C28 C31 C32 C33 178.9(5) . . . . ?
C31 C32 C33 C34 -0.5(9) . . . . ?
C31 C32 C33 C40 -175.6(5) . . . . ?
C32 C33 C34 O23 175.9(5) . . . . ?
C40 C33 C34 O23 -8.8(8) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C40 C33 C34 C35 174.3(5) . . . . ?
C33 C34 C35 C30 1.4(9) . . . . ?
O23 C34 C35 C30 -175.6(5) . . . . ?
C33 C34 C35 C36 -179.3(6) . . . . ?
O23 C34 C35 C36 3.8(9) . . . . ?
C31 C30 C35 C34 -0.4(9) . . . . ?
O22 C30 C35 C34 178.6(5) . . . . ?
C31 C30 C35 C36 -179.8(6) . . . . ?
O22 C30 C35 C36 -0.8(9) . . . . ?
O8 C37 C38 C39 -0.5(11) . . . . ?
O7 C37 C38 C39 177.9(7) . . . . ?
C37 C38 C39 C40 -77.6(8) . . . . ?
C32 C33 C40 C43 93.8(6) . . . . ?
C34 C33 C40 C43 -81.1(6) . . . . ?
C32 C33 C40 C39 -32.0(8) . . . . ?
C34 C33 C40 C39 153.1(5) . . . . ?
C38 C39 C40 C43 169.0(5) . . . . ?
C38 C39 C40 C33 -67.4(7) . . . . ?
C47 C42 C43 C44 1.3(9) . . . . ?
O24 C42 C43 C44 -175.8(5) . . . . ?
C47 C42 C43 C40 -177.8(6) . . . . ?
O24 C42 C43 C40 5.0(8) . . . . ?
C33 C40 C43 C44 -94.8(6) . . . . ?
C39 C40 C43 C44 32.6(7) . . . . ?
C33 C40 C43 C42 84.3(6) . . . . ?
C39 C40 C43 C42 -148.3(5) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C40 C43 C44 C45 178.8(5) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
C43 C44 C45 C4 -176.5(5) . . . . ?
C7 C4 C45 C44 88.9(6) . . . . ?
C3 C4 C45 C44 -36.5(7) . . . . ?
C7 C4 C45 C46 -86.4(6) . . . . ?
C3 C4 C45 C46 148.2(5) . . . . ?
C44 C45 C46 C47 1.6(8) . . . . ?
C4 C45 C46 C47 177.2(5) . . . . ?
C44 C45 C46 O17 -178.0(5) . . . . ?
C4 C45 C46 O17 -2.4(7) . . . . ?
C43 C42 C47 C46 -0.8(9) . . . . ?
O24 C42 C47 C46 176.4(5) . . . . ?
C43 C42 C47 C48 -179.8(6) . . . . ?
O24 C42 C47 C48 -2.6(9) . . . . ?
O17 C46 C47 C42 178.9(5) . . . . ?
C45 C46 C47 C42 -0.7(9) . . . . ?
O17 C46 C47 C48 -2.1(8) . . . . ?
C45 C46 C47 C48 178.3(6) . . . . ?
O3W Mn2 C49 O9 3.7(6) . . . . ?
O2 Mn2 C49 O9 171.5(4) . . . . ?
O16 Mn2 C49 O9 -100.8(4) 1_455 . . . ?
O10 Mn2 C49 O9 -179.3(7) . . . . ?
O2W Mn2 C49 O9 89.5(5) . . . . ?
O3W Mn2 C49 O10 -177.0(4) . . . . ?
O2 Mn2 C49 O10 -9.3(5) . . . . ?
O16 Mn2 C49 O10 78.4(4) 1_455 . . . ?
O2W Mn2 C49 O10 -91.2(5) . . . . ?
O9 Mn2 C49 O10 179.3(7) . . . . ?
O3W Mn2 C49 C50 -177(6) . . . . ?
O2 Mn2 C49 C50 -10(7) . . . . ?
O16 Mn2 C49 C50 78(7) 1_455 . . . ?
O10 Mn2 C49 C50 0(6) . . . . ?
O2W Mn2 C49 C50 -91(7) . . . . ?
O9 Mn2 C49 C50 179(100) . . . . ?
O9 C49 C50 C51 -27.6(10) . . . . ?
O10 C49 C50 C51 153.2(6) . . . . ?
Mn2 C49 C50 C51 153(6) . . . . ?
C49 C50 C51 C52 171.7(6) . . . . ?
C50 C51 C52 C93 -170.8(5) . . . . ?
C50 C51 C52 C55 63.2(7) . . . . ?
O26 C54 C55 C56 -179.5(6) . . . . ?
C59 C54 C55 C56 -4.0(10) . . . . ?
O26 C54 C55 C52 3.3(9) . . . . ?
C59 C54 C55 C52 178.7(6) . . . . ?
C93 C52 C55 C54 87.3(7) . . . . ?
C51 C52 C55 C54 -145.3(6) . . . . ?
C93 C52 C55 C56 -89.8(7) . . . . ?
C51 C52 C55 C56 37.6(8) . . . . ?
C54 C55 C56 C57 3.0(10) . . . . ?
C52 C55 C56 C57 -179.8(6) . . . . ?
C55 C56 C57 C58 0.3(10) . . . . ?
C55 C56 C57 C64 -175.3(6) . . . . ?
C56 C57 C58 C59 -2.8(11) . . . . ?
C64 C57 C58 C59 172.9(7) . . . . ?
C56 C57 C58 O27 172.5(6) . . . . ?
C64 C57 C58 O27 -11.8(10) . . . . ?
C57 C58 C59 C54 1.9(11) . . . . ?
O27 C58 C59 C54 -173.4(6) . . . . ?
C57 C58 C59 C60 -177.1(7) . . . . ?
O27 C58 C59 C60 7.6(11) . . . . ?
C55 C54 C59 C58 1.7(10) . . . . ?
O26 C54 C59 C58 177.2(6) . . . . ?
C55 C54 C59 C60 -179.3(7) . . . . ?
O26 C54 C59 C60 -3.8(10) . . . . ?
O15 C61 C62 C63 -50.2(10) . . . . ?
O16 C61 C62 C63 134.3(7) . . . . ?
C61 C62 C63 C64 -94.1(8) . . . . ?
C58 C57 C64 C67 -81.9(8) . . . . ?
C56 C57 C64 C67 93.5(8) . . . . ?
C58 C57 C64 C63 150.8(7) . . . . ?
C56 C57 C64 C63 -33.8(9) . . . . ?
C62 C63 C64 C67 65.2(8) . . . . ?
C62 C63 C64 C57 -171.0(6) . . . . ?
C71 C66 C67 C68 1.9(11) . . . . ?
O28 C66 C67 C68 -174.1(6) . . . . ?
C71 C66 C67 C64 -172.8(7) . . . . ?
O28 C66 C67 C64 11.2(10) . . . . ?
C57 C64 C67 C68 -92.7(8) . . . . ?
C63 C64 C67 C68 34.2(9) . . . . ?
C57 C64 C67 C66 81.7(8) . . . . ?
C63 C64 C67 C66 -151.4(6) . . . . ?
C66 C67 C68 C69 0.6(10) . . . . ?
C64 C67 C68 C69 175.3(6) . . . . ?
C67 C68 C69 C70 -3.2(10) . . . . ?
C67 C68 C69 C76 177.9(6) . . . . ?
C68 C69 C70 O29 -178.3(6) . . . . ?
C76 C69 C70 O29 0.6(9) . . . . ?
C68 C69 C70 C71 3.4(10) . . . . ?
C76 C69 C70 C71 -177.6(6) . . . . ?
C67 C66 C71 C70 -1.7(11) . . . . ?
O28 C66 C71 C70 174.4(6) . . . . ?
C67 C66 C71 C72 178.8(7) . . . . ?
O28 C66 C71 C72 -5.1(11) . . . . ?
O29 C70 C71 C66 -179.4(6) . . . . ?
C69 C70 C71 C66 -1.2(10) . . . . ?
O29 C70 C71 C72 0.1(10) . . . . ?
C69 C70 C71 C72 178.4(6) . . . . ?
O14 C73 C74 C75 -155.3(8) . . . . ?
O13 C73 C74 C75 28.1(12) . . . . ?
C73 C74 C75 C76 178.1(7) . . . . ?
C68 C69 C76 C79 89.9(7) . . . . ?
C70 C69 C76 C79 -88.9(7) . . . . ?
C68 C69 C76 C75 -38.2(8) . . . . ?
C70 C69 C76 C75 143.0(6) . . . . ?
C74 C75 C76 C69 -164.7(7) . . . . ?
C74 C75 C76 C79 70.5(8) . . . . ?
O30 C78 C79 C80 177.8(6) . . . . ?
C83 C78 C79 C80 -5.1(9) . . . . ?
O30 C78 C79 C76 1.0(9) . . . . ?
C83 C78 C79 C76 178.2(6) . . . . ?
C69 C76 C79 C78 87.5(7) . . . . ?
C75 C76 C79 C78 -145.8(6) . . . . ?
C69 C76 C79 C80 -89.1(7) . . . . ?
C75 C76 C79 C80 37.6(9) . . . . ?
C78 C79 C80 C81 2.6(9) . . . . ?
C76 C79 C80 C81 179.2(6) . . . . ?
C79 C80 C81 C82 1.1(9) . . . . ?
C79 C80 C81 C88 -175.1(6) . . . . ?
C80 C81 C82 C83 -2.5(9) . . . . ?
C88 C81 C82 C83 173.9(6) . . . . ?
C80 C81 C82 O31 174.3(6) . . . . ?
C88 C81 C82 O31 -9.4(9) . . . . ?
C81 C82 C83 C78 0.1(10) . . . . ?
O31 C82 C83 C78 -176.7(6) . . . . ?
C81 C82 C83 C84 177.9(6) . . . . ?
O31 C82 C83 C84 1.1(9) . . . . ?
O30 C78 C83 C82 -178.9(5) . . . . ?
C79 C78 C83 C82 3.8(10) . . . . ?
O30 C78 C83 C84 3.2(9) . . . . ?
C79 C78 C83 C84 -174.0(6) . . . . ?
O11 C85 C86 C87 112.1(8) . . . . ?
O12 C85 C86 C87 -71.9(8) . . . . ?
C85 C86 C87 C88 163.5(6) . . . . ?
C86 C87 C88 C91 170.8(5) . . . . ?
C86 C87 C88 C81 -68.5(7) . . . . ?
C80 C81 C88 C87 -30.1(9) . . . . ?
C82 C81 C88 C87 153.8(6) . . . . ?
C80 C81 C88 C91 93.9(7) . . . . ?
C82 C81 C88 C91 -82.2(7) . . . . ?
O32 C90 C91 C92 -174.3(6) . . . . ?
C95 C90 C91 C92 2.6(10) . . . . ?
O32 C90 C91 C88 8.2(9) . . . . ?
C95 C90 C91 C88 -174.8(6) . . . . ?
C87 C88 C91 C92 30.4(8) . . . . ?
C81 C88 C91 C92 -94.2(7) . . . . ?
C87 C88 C91 C90 -152.2(6) . . . . ?
C81 C88 C91 C90 83.2(7) . . . . ?
C90 C91 C92 C93 -0.6(9) . . . . ?
C88 C91 C92 C93 176.9(6) . . . . ?
C91 C92 C93 C94 -1.9(9) . . . . ?
C91 C92 C93 C52 -179.9(6) . . . . ?
C55 C52 C93 C92 90.0(7) . . . . ?
C51 C52 C93 C92 -39.6(8) . . . . ?
C55 C52 C93 C94 -88.0(7) . . . . ?
C51 C52 C93 C94 142.5(6) . . . . ?
C92 C93 C94 C95 2.4(9) . . . . ?
C52 C93 C94 C95 -179.5(6) . . . . ?
C92 C93 C94 O25 -179.8(5) . . . . ?
C52 C93 C94 O25 -1.8(9) . . . . ?
O25 C94 C95 C90 -178.2(6) . . . . ?
C93 C94 C95 C90 -0.5(10) . . . . ?
O25 C94 C95 C96 2.2(10) . . . . ?
C93 C94 C95 C96 179.9(7) . . . . ?
O32 C90 C95 C94 174.9(6) . . . . ?
C91 C90 C95 C94 -2.1(10) . . . . ?
O32 C90 C95 C96 -5.6(11) . . . . ?
C91 C90 C95 C96 177.4(7) . . . . ?
O8W C97 N1 C99 170.1(13) . . . . ?
O8W C97 N1 C98 1.0(18) . . . . ?
O15W C100 N2 C101 5(3) . . . . ?
O15W C100 N2 C102 -175(2) . . . . ?
O2 C1 O1 Mn1 21.2(12) . . . . ?
C2 C1 O1 Mn1 -160.2(5) . . . . ?
O10 Mn1 O1 C1 125.3(7) 2_576 . . . ?
O10 Mn1 O1 C1 -54.7(7) . . . . ?
O1 Mn1 O1 C1 -49(100) 2_576 . . . ?
O1W Mn1 O1 C1 -147.3(7) . . . . ?
O1W Mn1 O1 C1 32.7(7) 2_576 . . . ?
O1 C1 O2 Mn2 37.5(10) . . . . ?
C2 C1 O2 Mn2 -141.1(5) . . . . ?
O3W Mn2 O2 C1 138.1(6) . . . . ?
O16 Mn2 O2 C1 -123.2(6) 1_455 . . . ?
O10 Mn2 O2 C1 -37.2(6) . . . . ?
O2W Mn2 O2 C1 48.4(6) . . . . ?
O9 Mn2 O2 C1 -23.1(9) . . . . ?
C49 Mn2 O2 C1 -32.6(7) . . . . ?
O4 C13 O3 Mn3 17.1(16) . . . . ?
C14 C13 O3 Mn3 -161.7(8) . . . . ?
O15 Mn3 O3 C13 60(2) 1_455 . . . ?
O3W Mn3 O3 C13 -128.5(12) . . . . ?
O7 Mn3 O3 C13 25.5(11) 1_455 . . . ?
O4W Mn3 O3 C13 148.8(12) . . . . ?
O13 Mn3 O3 C13 -46.2(11) 1_455 . . . ?
O3 C13 O4 Mn5 132.5(6) . . . . ?
C14 C13 O4 Mn5 -48.8(8) . . . . ?
O3 C13 O4 Mn4 -9.2(9) . . . . ?
C14 C13 O4 Mn4 169.6(4) . . . . ?
O7W Mn5 O4 C13 -125(2) . . . . ?
O8W Mn5 O4 C13 45.4(5) . . . . ?
O6W Mn5 O4 C13 -51.3(5) . . . . ?
O11 Mn5 O4 C13 132.8(5) 2_575 . . . ?
O6 Mn5 O4 C13 -138.3(5) 2_575 . . . ?
O7W Mn5 O4 Mn4 21(2) . . . . ?
O8W Mn5 O4 Mn4 -168.1(2) . . . . ?
O6W Mn5 O4 Mn4 95.2(3) . . . . ?
O11 Mn5 O4 Mn4 -80.8(2) 2_575 . . . ?
O6 Mn5 O4 Mn4 8.22(15) 2_575 . . . ?
O13 Mn4 O4 C13 45.3(5) 1_455 . . . ?
O7 Mn4 O4 C13 -34.7(4) 1_455 . . . ?
O12 Mn4 O4 C13 -162.8(9) 1_455 . . . ?
O5W Mn4 O4 C13 -129.5(5) . . . . ?
O6 Mn4 O4 C13 141.0(5) 2_575 . . . ?
O13 Mn4 O4 Mn5 -104.0(2) 1_455 . . . ?
O7 Mn4 O4 Mn5 175.96(17) 1_455 . . . ?
O12 Mn4 O4 Mn5 47.9(11) 1_455 . . . ?
O5W Mn4 O4 Mn5 81.20(18) . . . . ?
O6 Mn4 O4 Mn5 -8.28(15) 2_575 . . . ?
O5 C25 O6 Mn4 -148.0(10) . . . 2_575 ?
C26 C25 O6 Mn4 40.2(10) . . . 2_575 ?
O5 C25 O6 Mn5 -5.9(13) . . . 2_575 ?
C26 C25 O6 Mn5 -177.8(5) . . . 2_575 ?
O8 C37 O7 Mn4 141.7(7) . . . 1_655 ?
C38 C37 O7 Mn4 -36.8(11) . . . 1_655 ?
O8 C37 O7 Mn3 17.3(9) . . . 1_655 ?
C38 C37 O7 Mn3 -161.2(6) . . . 1_655 ?
O10 C49 O9 Mn2 -0.7(6) . . . . ?
C50 C49 O9 Mn2 -179.9(6) . . . . ?
O3W Mn2 O9 C49 -177.2(4) . . . . ?
O2 Mn2 O9 C49 -16.2(8) . . . . ?
O16 Mn2 O9 C49 81.6(4) 1_455 . . . ?
O10 Mn2 O9 C49 0.4(4) . . . . ?
O2W Mn2 O9 C49 -88.0(5) . . . . ?
O9 C49 O10 Mn1 -178.7(6) . . . . ?
C50 C49 O10 Mn1 0.6(12) . . . . ?
Mn2 C49 O10 Mn1 -179.4(8) . . . . ?
O9 C49 O10 Mn2 0.7(7) . . . . ?
C50 C49 O10 Mn2 180.0(6) . . . . ?
O10 Mn1 O10 C49 172(100) 2_576 . . . ?
O1 Mn1 O10 C49 -149.0(8) . . . . ?
O1 Mn1 O10 C49 31.0(8) 2_576 . . . ?
O1W Mn1 O10 C49 -60.1(8) . . . . ?
O1W Mn1 O10 C49 119.9(8) 2_576 . . . ?
O10 Mn1 O10 Mn2 -7(100) 2_576 . . . ?
O1 Mn1 O10 Mn2 31.7(3) . . . . ?
O1 Mn1 O10 Mn2 -148.3(3) 2_576 . . . ?
O1W Mn1 O10 Mn2 120.6(3) . . . . ?
O1W Mn1 O10 Mn2 -59.4(3) 2_576 . . . ?
O3W Mn2 O10 C49 6.7(9) . . . . ?
O2 Mn2 O10 C49 172.6(4) . . . . ?
O16 Mn2 O10 C49 -101.3(4) 1_455 . . . ?
O2W Mn2 O10 C49 86.5(5) . . . . ?
O9 Mn2 O10 C49 -0.4(4) . . . . ?
O3W Mn2 O10 Mn1 -173.7(6) . . . . ?
O2 Mn2 O10 Mn1 -7.8(3) . . . . ?
O16 Mn2 O10 Mn1 78.3(3) 1_455 . . . ?
O2W Mn2 O10 Mn1 -93.9(4) . . . . ?
O9 Mn2 O10 Mn1 179.2(3) . . . . ?
C49 Mn2 O10 Mn1 179.6(5) . . . . ?
O12 C85 O11 Mn5 116.9(9) . . . 2_575 ?
C86 C85 O11 Mn5 -67.5(11) . . . 2_575 ?
O11 C85 O12 Mn4 21.6(12) . . . 1_655 ?
C86 C85 O12 Mn4 -154.0(5) . . . 1_655 ?
O14 C73 O13 Mn4 -61.0(11) . . . 1_655 ?
C74 C73 O13 Mn4 115.5(8) . . . 1_655 ?
O14 C73 O13 Mn3 95.1(9) . . . 1_655 ?
C74 C73 O13 Mn3 -88.4(9) . . . 1_655 ?
O16 C61 O15 Mn3 43.2(9) . . . 1_655 ?
C62 C61 O15 Mn3 -132.0(6) . . . 1_655 ?
O15 C61 O16 Mn2 -6.8(11) . . . 1_655 ?
C62 C61 O16 Mn2 168.5(5) . . . 1_655 ?
C47 C46 O17 C5 -100.0(6) . . . . ?
C45 C46 O17 C5 79.7(6) . . . . ?
O18 C5 O17 C46 -98.0(5) . . . . ?
C11 C6 O18 C5 105.7(6) . . . . ?
C7 C6 O18 C5 -77.9(6) . . . . ?
O17 C5 O18 C6 97.6(5) . . . . ?
O20 C17 O19 C10 -92.0(6) . . . . ?
C9 C10 O19 C17 82.4(6) . . . . ?
C11 C10 O19 C17 -100.0(6) . . . . ?
C19 C18 O20 C17 -83.5(6) . . . . ?
C23 C18 O20 C17 99.2(6) . . . . ?
O19 C17 O20 C18 92.8(6) . . . . ?
C21 C22 O21 C29 79.4(7) . . . . ?
C23 C22 O21 C29 -103.7(6) . . . . ?
O22 C29 O21 C22 -94.6(6) . . . . ?
C31 C30 O22 C29 -79.5(7) . . . . ?
C35 C30 O22 C29 101.5(6) . . . . ?
O21 C29 O22 C30 94.8(6) . . . . ?
C33 C34 O23 C41 84.3(7) . . . . ?
C35 C34 O23 C41 -98.6(7) . . . . ?
O24 C41 O23 C34 -93.1(7) . . . . ?
O23 C41 O24 C42 91.6(6) . . . . ?
C47 C42 O24 C41 101.9(7) . . . . ?
C43 C42 O24 C41 -80.7(7) . . . . ?
C95 C94 O25 C53 -105.7(8) . . . . ?
C93 C94 O25 C53 76.5(8) . . . . ?
O26 C53 O25 C94 -93.8(8) . . . . ?
C55 C54 O26 C53 -77.8(8) . . . . ?
C59 C54 O26 C53 106.6(8) . . . . ?
O25 C53 O26 C54 93.6(8) . . . . ?
C59 C58 O27 C65 -97.2(8) . . . . ?
C57 C58 O27 C65 87.3(9) . . . . ?
O28 C65 O27 C58 -88.9(10) . . . . ?
O27 C65 O28 C66 87.2(9) . . . . ?
C71 C66 O28 C65 98.7(8) . . . . ?
C67 C66 O28 C65 -85.0(9) . . . . ?
C71 C70 O29 C77 -104.7(7) . . . . ?
C69 C70 O29 C77 77.0(8) . . . . ?
O30 C77 O29 C70 -94.8(7) . . . . ?
C79 C78 O30 C77 -75.4(8) . . . . ?
C83 C78 O30 C77 107.3(7) . . . . ?
O29 C77 O30 C78 92.4(7) . . . . ?
C83 C82 O31 C89 -95.7(7) . . . . ?
C81 C82 O31 C89 87.3(7) . . . . ?
O32 C89 O31 C82 -90.4(7) . . . . ?
C95 C90 O32 C89 98.3(8) . . . . ?
C91 C90 O32 C89 -84.7(8) . . . . ?
O31 C89 O32 C90 88.6(8) . . . . ?
O9W C103 O3W Mn2 24(4) . . . . ?
O9W C103 O3W Mn3 -130(3) . . . . ?
O2 Mn2 O3W C103 -78.2(12) . . . . ?
O16 Mn2 O3W C103 -166.4(12) 1_455 . . . ?
O10 Mn2 O3W C103 87.6(14) . . . . ?
O2W Mn2 O3W C103 8.6(12) . . . . ?
O9 Mn2 O3W C103 93.8(12) . . . . ?
C49 Mn2 O3W C103 92.0(12) . . . . ?
O2 Mn2 O3W Mn3 77.1(3) . . . . ?
O16 Mn2 O3W Mn3 -11.2(4) 1_455 . . . ?
O10 Mn2 O3W Mn3 -117.1(6) . . . . ?
O2W Mn2 O3W Mn3 163.8(4) . . . . ?
O9 Mn2 O3W Mn3 -111.0(3) . . . . ?
C49 Mn2 O3W Mn3 -112.8(3) . . . . ?
O3 Mn3 O3W C103 5.8(12) . . . . ?
O15 Mn3 O3W C103 -175.6(12) 1_455 . . . ?
O7 Mn3 O3W C103 -65.3(13) 1_455 . . . ?
O4W Mn3 O3W C103 95.3(12) . . . . ?
O13 Mn3 O3W C103 -78.4(12) 1_455 . . . ?
O3 Mn3 O3W Mn2 -149.3(3) . . . . ?
O15 Mn3 O3W Mn2 29.3(4) 1_455 . . . ?
O7 Mn3 O3W Mn2 139.5(4) 1_455 . . . ?
O4W Mn3 O3W Mn2 -59.8(3) . . . . ?
O13 Mn3 O3W Mn2 126.4(3) 1_455 . . . ?
N1 C97 O8W Mn5 -176.0(8) . . . . ?
O7W Mn5 O8W C97 32.8(10) . . . . ?
O4 Mn5 O8W C97 -145.7(9) . . . . ?
O6W Mn5 O8W C97 -63.2(10) . . . . ?
O11 Mn5 O8W C97 125.2(9) 2_575 . . . ?
O6 Mn5 O8W C97 158(2) 2_575 . . . ?

_diffrn_measured_fraction_theta_max 0.826
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.098

#=========================END
_database_code_depnum_ccdc_archive 'CCDC 1012009'
