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


data_comp_1

_database_code_depnum_ccdc_archive 'CCDC 951019'
#TrackingRef 'comp_1.cif'

_vrf_PLAT_PLAT220                
;
PROBLEMS: 
	Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.6 Ratio
RESPONSE: 
	disorder of tert-butyl groups; see _refine_special_details
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H188 Cl4 Mn10 O44 P4'
_chemical_formula_sum            'C96 H188 Cl4 Mn10 O44 P4'
_chemical_formula_weight         2861.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.4667(10)
_cell_length_b                   22.4667(10)
_cell_length_c                   14.6274(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7383.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9010
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.77

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47010
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6132
_reflns_number_gt                5609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 dfix 1.54 .01 c1 c2
DFIX 1.54 .01 C2 C3
DFIX 1.54 .01 C2 C4
DFIX 1.54 .01 C2 C5
DFIX 2.54 .02 C1 C3
DFIX 2.54 .02 C1 C4
DFIX 2.54 .02 C1 C5
DFIX 2.54 .02 C3 C4
DFIX 2.54 .02 C3 C5
DFIX 2.54 .02 C4 C5

DFIX 1.54 .01 C2 C3a
DFIX 1.54 .01 C2 C4a
DFIX 1.54 .01 C2 C5a
DFIX 2.54 .02 C1 C3a
DFIX 2.54 .02 C1 C4a
DFIX 2.54 .02 C1 C5a
DFIX 2.54 .02 C3a C4a
DFIX 2.54 .02 C3a C5a
DFIX 2.54 .02 C4a C5a

rigu .004 .004  c1 c2 c2 c4 c2 c3 c2 c5
rigu .004 .004  c2 c4a c2 c3a c2 c5a
rigu .001 .002  c6 c7 c7 c8 c7 c9
rigu .002 .004  c10 c11 c11 c12 c11 c13
rigu .008 .016  c14 c15 c14 c16
rigu .008 .016 o3 c6
rigu .008 .016 c1 o2 c1 o2

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.3196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6132
_refine_ls_number_parameters     227
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.34558(2) 0.55337(2) 0.60100(2) 0.02052(9) Uani 1 1 d . . . . .
Mn2 Mn 0.5000 0.5000 0.68121(4) 0.01822(12) Uani 1 4 d S T P . .
Cl1 Cl 0.27533(3) 0.5000 0.5000 0.02773(15) Uani 1 2 d S T P . .
P1 P 0.41773(2) 0.41773(2) 0.59775(5) 0.01641(13) Uani 1 2 d S T P . .
O1 O 0.28043(10) 0.53160(9) 0.71686(15) 0.0406(5) Uani 1 1 d . . . . .
O1M O 0.40725(7) 0.48375(6) 0.62086(10) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.20437(11) 0.59128(12) 0.6836(2) 0.0655(8) Uani 1 1 d . U . . .
H2 H 0.2310 0.6115 0.6578 0.098 Uiso 1 1 calc R U . . .
O3 O 0.29302(7) 0.63707(7) 0.59317(13) 0.0274(3) Uani 1 1 d . U . . .
O4 O 0.45509(7) 0.54491(7) 0.78940(16) 0.0273(5) Uani 1 2 d S T P . .
O5 O 0.39751(7) 0.60249(7) 0.70235(16) 0.0227(4) Uani 1 2 d S T P . .
O6 O 0.40276(6) 0.40276(6) 0.49808(16) 0.0197(4) Uani 1 2 d S T P . .
C1 C 0.22914(15) 0.54676(14) 0.7284(3) 0.0501(8) Uani 1 1 d D U . . .
C2 C 0.18667(19) 0.51641(18) 0.7951(3) 0.0765(14) Uani 1 1 d D U . . .
C3 C 0.1734(6) 0.5633(4) 0.8707(8) 0.083(3) Uani 0.69(3) 1 d D U P A 1
H3A H 0.2100 0.5721 0.9046 0.124 Uiso 0.69(3) 1 calc R U P A 1
H3B H 0.1433 0.5476 0.9128 0.124 Uiso 0.69(3) 1 calc R U P A 1
H3C H 0.1584 0.5999 0.8424 0.124 Uiso 0.69(3) 1 calc R U P A 1
C4 C 0.2130(8) 0.4611(5) 0.8370(11) 0.101(4) Uani 0.69(3) 1 d D U P A 1
H4A H 0.2198 0.4314 0.7892 0.151 Uiso 0.69(3) 1 calc R U P A 1
H4B H 0.1854 0.4450 0.8826 0.151 Uiso 0.69(3) 1 calc R U P A 1
H4C H 0.2509 0.4710 0.8666 0.151 Uiso 0.69(3) 1 calc R U P A 1
C5 C 0.1284(4) 0.5035(7) 0.7434(8) 0.101(4) Uani 0.69(3) 1 d D U P A 1
H5A H 0.1365 0.4762 0.6926 0.151 Uiso 0.69(3) 1 calc R U P A 1
H5B H 0.1120 0.5408 0.7195 0.151 Uiso 0.69(3) 1 calc R U P A 1
H5C H 0.0996 0.4852 0.7852 0.151 Uiso 0.69(3) 1 calc R U P A 1
C3A C 0.1515(14) 0.5594(11) 0.852(2) 0.106(9) Uani 0.31(3) 1 d D U P A 2
H3AA H 0.1174 0.5740 0.8169 0.158 Uiso 0.31(3) 1 calc R U P A 2
H3AB H 0.1769 0.5930 0.8696 0.158 Uiso 0.31(3) 1 calc R U P A 2
H3AC H 0.1372 0.5392 0.9074 0.158 Uiso 0.31(3) 1 calc R U P A 2
C4A C 0.2255(11) 0.4752(11) 0.857(2) 0.085(6) Uani 0.31(3) 1 d D U P A 2
H4AA H 0.2380 0.4400 0.8226 0.128 Uiso 0.31(3) 1 calc R U P A 2
H4AB H 0.2022 0.4626 0.9106 0.128 Uiso 0.31(3) 1 calc R U P A 2
H4AC H 0.2608 0.4971 0.8780 0.128 Uiso 0.31(3) 1 calc R U P A 2
C5A C 0.1496(13) 0.4751(13) 0.7337(13) 0.103(7) Uani 0.31(3) 1 d D U P A 2
H5AA H 0.1762 0.4527 0.6932 0.155 Uiso 0.31(3) 1 calc R U P A 2
H5AB H 0.1221 0.4990 0.6969 0.155 Uiso 0.31(3) 1 calc R U P A 2
H5AC H 0.1269 0.4473 0.7719 0.155 Uiso 0.31(3) 1 calc R U P A 2
C6 C 0.30931(9) 0.69069(9) 0.5894(2) 0.0245(6) Uani 1 2 d S TU P . .
C7 C 0.26082(10) 0.73918(10) 0.5814(3) 0.0355(8) Uani 1 2 d S TU P . .
C8 C 0.24480(15) 0.75520(15) 0.6791(4) 0.082(2) Uani 1 2 d S TU P . .
H8A H 0.2169 0.7831 0.6783 0.123 Uiso 1 2 d S U P . .
H8B H 0.2325 0.7183 0.7091 0.123 Uiso 1 1 d . U . . .
C9 C 0.28423(16) 0.79302(15) 0.5317(3) 0.0605(10) Uani 1 1 d . U . . .
H9A H 0.2530 0.8234 0.5282 0.091 Uiso 1 1 calc R U . . .
H9B H 0.2964 0.7816 0.4697 0.091 Uiso 1 1 calc R U . . .
H9C H 0.3186 0.8091 0.5647 0.091 Uiso 1 1 calc R U . . .
C10 C 0.41631(10) 0.58369(10) 0.7802(2) 0.0240(6) Uani 1 2 d S TU P . .
C11 C 0.38940(12) 0.61060(12) 0.8672(3) 0.0447(11) Uani 1 2 d S TU P . .
C12 C 0.3619(3) 0.5606(2) 0.9213(3) 0.0898(18) Uani 1 1 d . U . . .
H12A H 0.3456 0.5763 0.9786 0.135 Uiso 1 1 calc R U . . .
H12B H 0.3923 0.5306 0.9350 0.135 Uiso 1 1 calc R U . . .
H12C H 0.3299 0.5423 0.8855 0.135 Uiso 1 1 calc R U . . .
C13 C 0.34230(13) 0.65770(13) 0.8441(3) 0.0461(10) Uani 1 2 d S TU P . .
H13A H 0.3300 0.6700 0.8990 0.069 Uiso 1 2 d S U P . .
H13B H 0.3633 0.6860 0.8093 0.069 Uiso 1 1 d . U . . .
C14 C 0.37213(10) 0.37213(10) 0.6731(2) 0.0229(6) Uani 1 2 d S TU P . .
C15 C 0.38444(12) 0.30583(11) 0.6548(2) 0.0313(5) Uani 1 1 d . U . . .
H15A H 0.3599 0.2815 0.6956 0.047 Uiso 1 1 calc R U . . .
H15B H 0.4266 0.2973 0.6660 0.047 Uiso 1 1 calc R U . . .
H15C H 0.3747 0.2965 0.5911 0.047 Uiso 1 1 calc R U . . .
C16 C 0.38768(12) 0.38768(12) 0.7726(2) 0.0347(8) Uani 1 2 d S TU P . .
H16A H 0.3648 0.3648 0.8069 0.052 Uiso 1 2 d S U P . .
H16B H 0.4298 0.3805 0.7769 0.052 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1M 2.1096(15) . ?
Mn1 O6 2.1731(16) 2_566 ?
Mn1 O5 2.1857(16) . ?
Mn1 O3 2.2235(16) . ?
Mn1 O1 2.292(2) . ?
Mn1 Cl1 2.4721(6) . ?
Mn1 Mn1 3.2107(7) 7_665 ?
Mn2 O4 2.131(2) . ?
Mn2 O4 2.131(2) 6_665 ?
Mn2 O1M 2.2923(15) 8 ?
Mn2 O1M 2.2923(15) 7_665 ?
Mn2 O1M 2.2923(15) 6_665 ?
Mn2 O1M 2.2924(15) . ?
Mn2 P1 2.8849(8) . ?
Mn2 P1 2.8849(8) 6_665 ?
Cl1 Mn1 2.4721(6) 4_566 ?
P1 O6 1.534(2) . ?
P1 O1M 1.5393(15) . ?
P1 O1M 1.5393(15) 8 ?
P1 C14 1.821(3) . ?
O1 C1 1.213(4) . ?
O2 C1 1.319(5) . ?
O2 H2 0.8400 . ?
O3 C6 1.260(2) . ?
O4 C10 1.239(4) . ?
O5 C10 1.286(4) . ?
O5 Mn1 2.1856(16) 7_665 ?
O6 Mn1 2.1731(16) 4_566 ?
O6 Mn1 2.1731(16) 3_656 ?
C1 C2 1.526(4) . ?
C2 C3A 1.501(11) . ?
C2 C4 1.506(8) . ?
C2 C5A 1.536(11) . ?
C2 C5 1.540(8) . ?
C2 C3 1.557(8) . ?
C2 C4A 1.566(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6 O3 1.260(2) 7_665 ?
C6 C7 1.545(4) . ?
C7 C9 1.506(4) 7_665 ?
C7 C9 1.506(4) . ?
C7 C8 1.517(8) . ?
C8 H8A 0.8862 . ?
C8 H8B 0.9786 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(5) . ?
C11 C12 1.507(5) . ?
C11 C12 1.507(5) 7_665 ?
C11 C13 1.534(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.8922 . ?
C13 H13B 0.9415 . ?
C14 C16 1.536(5) . ?
C14 C15 1.539(3) . ?
C14 C15 1.539(3) 8 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.8842 . ?
C16 H16B 0.9610 . ?

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
O1M Mn1 O6 92.29(7) . 2_566 ?
O1M Mn1 O5 86.01(7) . . ?
O6 Mn1 O5 84.71(6) 2_566 . ?
O1M Mn1 O3 169.40(6) . . ?
O6 Mn1 O3 84.03(7) 2_566 . ?
O5 Mn1 O3 83.76(8) . . ?
O1M Mn1 O1 99.17(7) . . ?
O6 Mn1 O1 165.33(7) 2_566 . ?
O5 Mn1 O1 86.97(8) . . ?
O3 Mn1 O1 83.07(7) . . ?
O1M Mn1 Cl1 98.17(4) . . ?
O6 Mn1 Cl1 101.47(5) 2_566 . ?
O5 Mn1 Cl1 172.34(5) . . ?
O3 Mn1 Cl1 92.31(5) . . ?
O1 Mn1 Cl1 86.03(6) . . ?
O1M Mn1 Mn1 93.43(4) . 7_665 ?
O6 Mn1 Mn1 42.37(5) 2_566 7_665 ?
O5 Mn1 Mn1 42.73(5) . 7_665 ?
O3 Mn1 Mn1 77.14(4) . 7_665 ?
O1 Mn1 Mn1 127.04(6) . 7_665 ?
Cl1 Mn1 Mn1 142.600(10) . 7_665 ?
O4 Mn2 O4 84.08(13) . 6_665 ?
O4 Mn2 O1M 129.87(4) . 8 ?
O4 Mn2 O1M 86.04(6) 6_665 8 ?
O4 Mn2 O1M 86.04(6) . 7_665 ?
O4 Mn2 O1M 129.87(4) 6_665 7_665 ?
O1M Mn2 O1M 134.70(8) 8 7_665 ?
O4 Mn2 O1M 129.87(4) . 6_665 ?
O4 Mn2 O1M 86.04(6) 6_665 6_665 ?
O1M Mn2 O1M 98.12(8) 8 6_665 ?
O1M Mn2 O1M 64.03(7) 7_665 6_665 ?
O4 Mn2 O1M 86.04(6) . . ?
O4 Mn2 O1M 129.87(4) 6_665 . ?
O1M Mn2 O1M 64.03(7) 8 . ?
O1M Mn2 O1M 98.12(8) 7_665 . ?
O1M Mn2 O1M 134.70(8) 6_665 . ?
O4 Mn2 P1 108.32(2) . . ?
O4 Mn2 P1 108.32(2) 6_665 . ?
O1M Mn2 P1 32.07(4) 8 . ?
O1M Mn2 P1 121.43(4) 7_665 . ?
O1M Mn2 P1 121.43(4) 6_665 . ?
O1M Mn2 P1 32.07(4) . . ?
O4 Mn2 P1 108.32(2) . 6_665 ?
O4 Mn2 P1 108.32(2) 6_665 6_665 ?
O1M Mn2 P1 121.43(4) 8 6_665 ?
O1M Mn2 P1 32.07(4) 7_665 6_665 ?
O1M Mn2 P1 32.07(4) 6_665 6_665 ?
O1M Mn2 P1 121.43(4) . 6_665 ?
P1 Mn2 P1 129.93(4) . 6_665 ?
Mn1 Cl1 Mn1 100.64(3) . 4_566 ?
O6 P1 O1M 112.74(8) . . ?
O6 P1 O1M 112.74(8) . 8 ?
O1M P1 O1M 104.28(12) . 8 ?
O6 P1 C14 109.20(14) . . ?
O1M P1 C14 108.85(9) . . ?
O1M P1 C14 108.85(9) 8 . ?
O6 P1 Mn2 133.10(9) . . ?
O1M P1 Mn2 52.25(6) . . ?
O1M P1 Mn2 52.25(6) 8 . ?
C14 P1 Mn2 117.69(11) . . ?
C1 O1 Mn1 130.5(2) . . ?
P1 O1M Mn1 141.69(9) . . ?
P1 O1M Mn2 95.68(7) . . ?
Mn1 O1M Mn2 122.14(7) . . ?
C1 O2 H2 109.5 . . ?
C6 O3 Mn1 131.04(16) . . ?
C10 O4 Mn2 125.8(2) . . ?
C10 O5 Mn1 127.60(9) . 7_665 ?
C10 O5 Mn1 127.60(9) . . ?
Mn1 O5 Mn1 94.53(9) 7_665 . ?
P1 O6 Mn1 131.62(5) . 4_566 ?
P1 O6 Mn1 131.62(5) . 3_656 ?
Mn1 O6 Mn1 95.25(9) 4_566 3_656 ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 123.9(4) . . ?
O2 C1 C2 113.1(3) . . ?
C3A C2 C1 113.4(12) . . ?
C4 C2 C1 112.6(7) . . ?
C3A C2 C5A 115.3(11) . . ?
C1 C2 C5A 103.6(8) . . ?
C4 C2 C5 112.2(7) . . ?
C1 C2 C5 107.6(5) . . ?
C4 C2 C3 110.2(8) . . ?
C1 C2 C3 105.8(5) . . ?
C5 C2 C3 108.3(6) . . ?
C3A C2 C4A 110.5(14) . . ?
C1 C2 C4A 106.7(11) . . ?
C5A C2 C4A 106.6(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O3 C6 O3 123.6(3) . 7_665 ?
O3 C6 C7 118.20(14) . . ?
O3 C6 C7 118.20(14) 7_665 . ?
C9 C7 C9 109.1(4) 7_665 . ?
C9 C7 C8 110.3(3) 7_665 . ?
C9 C7 C8 110.3(3) . . ?
C9 C7 C6 110.9(2) 7_665 . ?
C9 C7 C6 110.9(2) . . ?
C8 C7 C6 105.2(3) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 106.7 . . ?
H8A C8 H8B 113.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 123.9(3) . . ?
O4 C10 C11 117.6(3) . . ?
O5 C10 C11 118.4(3) . . ?
C12 C11 C12 109.7(6) . 7_665 ?
C12 C11 C10 107.6(3) . . ?
C12 C11 C10 107.6(3) 7_665 . ?
C12 C11 C13 110.3(3) . . ?
C12 C11 C13 110.3(3) 7_665 . ?
C10 C11 C13 111.2(3) . . ?
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 . . ?
C11 C13 H13A 103.2 . . ?
C11 C13 H13B 103.9 . . ?
H13A C13 H13B 115.6 . . ?
C16 C14 C15 110.15(19) . . ?
C16 C14 C15 110.15(19) . 8 ?
C15 C14 C15 108.5(3) . 8 ?
C16 C14 P1 108.5(2) . . ?
C15 C14 P1 109.75(16) . . ?
C15 C14 P1 109.75(16) 8 . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 105.9 . . ?
C14 C16 H16B 104.4 . . ?
H16A C16 H16B 115.9 . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.214

_shelxl_version_number           2013-4




# SQUEEZE RESULTS
# 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 0.000 0.500 0.000 229 77 ' '
2 0.500 0.000 0.000 229 77 ' '
3 0.500 0.500 0.000 17 0 ' '
4 0.000 0.500 0.500 229 77 ' '
5 0.500 0.000 0.500 229 77 ' '
6 0.000 0.000 0.500 17 0 ' '
_platon_squeeze_details          ?

data_comp_2

_database_code_depnum_ccdc_archive 'CCDC 951020'
#TrackingRef 'comp_2.cif'

_vrf_PLAT_220                    
;
PROBLEMS: 
	Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.5 Ratio
	Large Non-Solvent O Ueq(max)/Ueq(min) ... 6.8 Ratio	
RESPONSE: 
	disorder of ligands; see _refine_special_details
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C148 H312.68 Cl2.66 Mn20 O85.34 P12, 2(C7 H16), 2(C H4 O)'
_chemical_formula_sum            'C164 H354 Cl2 Mn20 O88 P12'
_chemical_formula_weight         5275.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.0158(10)
_cell_length_b                   20.4213(10)
_cell_length_c                   20.6563(10)
_cell_angle_alpha                86.2682(7)
_cell_angle_beta                 68.5806(7)
_cell_angle_gamma                62.3876(7)
_cell_volume                     6909.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.08

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             2756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.037
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73931
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             35351
_reflns_number_gt                21024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
dfix 1.54 .02 c1s c2s c2s c3s c3s c4s c4s c5s
dfix 1.54 .02 c5s c6s c6s c7s
dfix 2.5 .02 c1s c3s c2s c4s c3s c5s c4s c6s c5s c7s
dfix 1.54 .02 c8s c9s c9s c10s c10s c11s c11s c12s
dfix 1.54 .02 c12s c13s c13s c14s
dfix 2.5 .02 c8s c10s c9s c11s c10s c12s
dfix 2.5 .02 c11s c13s c12s c14s
dfix 1.44 .02 c15s o1s c16s o2s
OMIT   1   1   0
OMIT   1   0   0
OMIT   0   0   1
OMIT   0  -1   1
OMIT   1   0   1
OMIT   0   1   1
OMIT   1   1   1
OMIT   0   1   0
OMIT  -1  -1   1
OMIT  -3  -1   1
OMIT   3   1   1
OMIT   0   0   3
OMIT   1   3   0
OMIT   2   2   0
OMIT   3   1   3
OMIT  -2  -2   1
OMIT  -2  -1   2
OMIT  -2  -5   1
OMIT   6   3   0
OMIT  -3   0   1
OMIT   4   1   2
OMIT  -2  -4   1
OMIT  -3   1   1
OMIT   1   1   4
OMIT  -2   0   1
OMIT  -1   1   1
OMIT   0  -3   1
OMIT   0   4   1
OMIT   1   4   1
OMIT   2   5   1
OMIT   1   1   3
OMIT   2   1   0
OMIT   1  -2   5
OMIT   5  -4   3
OMIT  -1  -3   3
OMIT  -1   3   1
OMIT   6   5   0
OMIT   3   1   0
OMIT   2   2   1
OMIT   3   5   0
OMIT  -1  -4   1
OMIT  -1   2   2
OMIT   3   2   0
OMIT   2  -1   1
OMIT  -1  -2   2
OMIT   1   0   3
OMIT  -3  -3   1
OMIT  -2   3   1
OMIT  -1   1   2
OMIT   2   2   2
shel .74 20
isor .01 .02 c3 c8 c42 c52 c53 c59  c61 c63 c64
isor .01 .02 c60 c65 c67 c68 c69
isor .03 .06 c66a
DFIX 1.54 .01 C39 C3
DFIX 1.54 .01 C3 C8
DFIX 1.54 .01 C3 C63
DFIX 1.54 .01 C3 C66
DFIX 2.54 .02 C3 C8
DFIX 2.54 .02 C3 C63
DFIX 2.54 .02 C3 C66
DFIX 2.54 .02 C8 C63
DFIX 2.54 .02 C8 C66
DFIX 2.54 .02 C63 C66
DFIX 1.54 .01 C39 C3a
DFIX 1.54 .01 C3a C8a
DFIX 1.54 .01 C3a C63a
DFIX 1.54 .01 C3a C66a
DFIX 2.54 .02 C39 C8a
DFIX 2.54 .02 C39 C63a
DFIX 2.54 .02 C39 C66a
DFIX 2.54 .02 C8a C63a
DFIX 2.54 .02 C8a C66a
DFIX 2.54 .02 C63a C66a
DFIX 1.54 .01 C36 C53
DFIX 1.54 .01 C53 C65
DFIX 1.54 .01 C53 C67
DFIX 1.54 .01 C53 C69
DFIX 1.54 .01 C53 C65a
DFIX 1.54 .01 C53 C67a
DFIX 1.54 .01 C53 C69a
DFIX 2.54 .02 C36 C65
DFIX 2.54 .02 C36 C67
DFIX 2.54 .02 C36 C69
DFIX 2.54 .02 C65 C67
DFIX 2.54 .02 C65 C69
DFIX 2.54 .02 C67 C69
DFIX 2.54 .02 C36 C65a
DFIX 2.54 .02 C36 C67a
DFIX 2.54 .02 C36 C69a
DFIX 2.54 .02 C65a C67a
DFIX 2.54 .02 C65a C69a
DFIX 2.54 .02 C67a C69a
DFIX 1.54 .01 C17 C33
DFIX 1.54 .01 C33 C46
DFIX 1.54 .01 C33 C60
DFIX 1.54 .01 C33 C64
DFIX 2.54 .02 C17 C46
DFIX 2.54 .02 C17 C60
DFIX 2.54 .02 C17 C64
DFIX 2.54 .02 C46 C60
DFIX 2.54 .02 C46 C64
DFIX 2.54 .02 C60 C64
DFIX 1.54 .01 C33 C46a
DFIX 1.54 .01 C33 C60a
DFIX 1.54 .01 C33 C64a
DFIX 2.54 .02 C17 C46a
DFIX 2.54 .02 C17 C60a
DFIX 2.54 .02 C17 C64a
DFIX 2.54 .02 C46a C60a
DFIX 2.54 .02 C46a C64a
DFIX 2.54 .02 C60a C64a
DFIX 1.54 .01 C34 C42
DFIX 1.54 .01 C42 C59
DFIX 1.54 .01 C42 C62
DFIX 1.54 .01 C42 C68
DFIX 2.54 .02 C34 C59
DFIX 2.54 .02 C34 C62
DFIX 2.54 .02 C34 C68
DFIX 2.54 .02 C59 C62
DFIX 2.54 .02 C59 C68
DFIX 2.54 .02 C62 C68
DFIX 1.54 .01 C42 C59a
DFIX 1.54 .01 C42 C62a
DFIX 1.54 .01 C42 C68a
DFIX 2.54 .02 C34 C59a
DFIX 2.54 .02 C34 C62a
DFIX 2.54 .02 C34 C68a
DFIX 2.54 .02 C59a C62a
DFIX 2.54 .02 C59a C68a
DFIX 2.54 .02 C62a C68a
DFIX 1.54 .01 C44 C54
DFIX 1.54 .01 C54 C1
DFIX 1.54 .01 C54 C52
DFIX 1.54 .01 C54 C61
DFIX 2.54 .02 C44 C1
DFIX 2.54 .02 C44 C52
DFIX 2.54 .02 C44 C61
DFIX 2.54 .02 C1 C52
DFIX 2.54 .02 C1  C61
DFIX 2.54 .02 C52 C61
DFIX 1.54 .01 C44 C54a
DFIX 1.54 .01 C54a C1a
DFIX 1.54 .01 C54a C52a
DFIX 1.54 .01 C54a C61a
DFIX 2.54 .02 C44 C1a
DFIX 2.54 .02 C44 C52a
DFIX 2.54 .02 C44 C61a
DFIX 2.54 .02 C1a  C52a
DFIX 2.54 .02 C1a  C61a
DFIX 2.54 .02 C52a C61a
DFIX 1.54 .01 C70 c71
DFIX 1.54 .01 C71 c72
DFIX 1.54 .01 C71 c73
DFIX 1.54 .01 C71 c74
DFIX 2.54 .02 c70 c72
DFIX 2.54 .02 C70 c73
DFIX 2.54 .02 C70 c74
DFIX 2.54 .02 C72 c73
DFIX 2.54 .02 C72 c74
DFIX 2.54 .02 C73 c74
rigu .007 .014  c3 c66 c3 c63 c3 c8
rigu .004 .008  c3a c63a c3a c8a
rigu .001 .002 c34 c42
rigu .007 .014  c42 c59 c42 c62 c42 c68
rigu .008 .016  c42 c59a c42 c62a c42 c68a
rigu .008 .018  c54 c52 c1 c54 c44 c54 c61 c54
rigu .008 .016  c1a c54
rigu .001 .002  c71 c70 c71 c72 c71 c73 c71 c74
rigu .008 .016  c53 c65a c53 c67a c53 c69a
rigu .008 .016  c36 c53 c53 c65 c53 c67 c53 c69
rigu .008 .016  c54 c1 c54 c44 c54 c61
rigu .008 .016  c33 c46 c33 c60 c33 c64
rigu .008 .016  c33 c46a c33 c60a c33 c64a
rigu .005 .010  c33 c60a c60a c60
rigu .001 .002  c3a c66a c66a c66 c66a c3
rigu .003 .006  c54a c52a
rigu .004 .008  c61a c54a c61a c61
rigu .004 .008  c1s c2s c2s c3s c3s c4s c4s c5s c5s c6s c6s c7s
rigu .004 .008  c8s c9s c9s c10s c10s c11s c11s c12s c12s c13s c13s c14s
rigu .006 .012 o1 c34
rigu .001 .002 mn4 o1w mn10 o1m
rigu .002 .004 mn6 o1m
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1057P)²+10.4440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35351
_refine_ls_number_parameters     1434
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.86290(4) 0.80729(3) 0.36153(3) 0.02678(14) Uani 1 1 d . . . . .
Mn2 Mn 1.02888(4) 0.38424(3) 0.70626(3) 0.02694(14) Uani 1 1 d . . . . .
Mn3 Mn 1.12503(4) 0.51197(3) 0.68830(3) 0.02681(14) Uani 1 1 d . . . . .
Mn4 Mn 0.71532(4) 0.68900(3) 0.53119(3) 0.02791(14) Uani 1 1 d . U . . .
Mn5 Mn 1.00367(4) 0.68447(3) 0.76622(3) 0.02694(14) Uani 1 1 d . . . . .
Mn6 Mn 1.00351(4) 0.65389(3) 0.58390(3) 0.02803(14) Uani 1 1 d . U . . .
Mn7 Mn 0.70331(4) 0.79478(4) 0.68144(3) 0.02862(15) Uani 1 1 d . . . . .
Mn8 Mn 0.86294(4) 0.79976(4) 0.51573(4) 0.03338(16) Uani 1 1 d . . . . .
Mn9 Mn 0.75401(4) 0.73701(3) 0.81527(3) 0.02841(15) Uani 1 1 d . . . . .
Mn10 Mn 0.89468(5) 0.53223(5) 0.65854(4) 0.04428(19) Uani 1 1 d . U . . .
Cl1 Cl 1.07993(7) 0.51479(6) 0.58812(6) 0.0364(3) Uani 1 1 d . . . . .
P1 P 0.92860(6) 0.56357(6) 0.78513(5) 0.0255(2) Uani 1 1 d . . . . .
P2 P 1.19984(6) 0.32757(6) 0.65051(6) 0.0257(2) Uani 1 1 d . . . . .
P3 P 0.87582(7) 0.78942(6) 0.67593(6) 0.0255(2) Uani 1 1 d . . . . .
P4 P 0.69808(6) 0.85661(6) 0.53123(6) 0.0266(2) Uani 1 1 d . . . . .
P5 P 0.97348(7) 0.33280(6) 0.59402(6) 0.0276(2) Uani 1 1 d . . . . .
P6 P 0.69926(7) 0.65852(6) 0.70377(6) 0.0308(2) Uani 1 1 d . . . . .
O1M O 0.89764(19) 0.63288(18) 0.62733(17) 0.0393(7) Uani 1 1 d . U . . .
O1W O 0.84512(13) 0.67234(12) 0.51882(12) 0.0111(4) Uani 1 1 d . U . . .
O2W O 1.2531(2) 0.46341(18) 0.60574(18) 0.0424(8) Uani 1 1 d . . . . .
O3W O 0.7551(2) 0.56914(17) 0.54466(17) 0.0398(8) Uani 1 1 d . . . . .
O4W O 0.9290(2) 0.50209(18) 0.55187(18) 0.0438(8) Uani 1 1 d . . . . .
O1 O 0.5951(2) 0.69953(18) 0.54585(19) 0.0415(8) Uani 1 1 d . U . . .
O2 O 1.1698(2) 0.51093(17) 0.76646(17) 0.0379(7) Uani 1 1 d . . . . .
O3 O 0.8798(2) 0.90279(18) 0.38252(17) 0.0377(7) Uani 1 1 d . . . . .
O4 O 0.8814(2) 0.89303(19) 0.48936(18) 0.0414(8) Uani 1 1 d . . . . .
O5 O 1.11587(18) 0.62462(16) 0.66922(15) 0.0300(6) Uani 1 1 d . . . . .
O6 O 0.5209(2) 0.8202(2) 0.5440(3) 0.0709(14) Uani 1 1 d . . . . .
H6A H 0.5639 0.8210 0.5397 0.106 Uiso 1 1 calc R U . . .
O7 O 1.0853(3) 0.7470(2) 0.8572(2) 0.0662(13) Uani 1 1 d . . . . .
H7D H 1.0879 0.7062 0.8480 0.099 Uiso 1 1 calc R U . . .
O8 O 1.00213(18) 0.57840(15) 0.76149(15) 0.0281(6) Uani 1 1 d . . . . .
O9 O 1.05097(18) 0.25901(17) 0.58488(16) 0.0321(7) Uani 1 1 d . . . . .
O10 O 1.0893(2) 0.62705(17) 0.82095(16) 0.0360(7) Uani 1 1 d . . . . .
O11 O 0.90462(17) 0.77210(16) 0.59570(15) 0.0285(6) Uani 1 1 d . . . . .
O12 O 1.0396(2) 0.77757(18) 0.77111(18) 0.0412(8) Uani 1 1 d . . . . .
O13 O 1.25023(18) 0.33624(16) 0.57757(16) 0.0317(7) Uani 1 1 d . . . . .
O14 O 0.7806(2) 0.89048(18) 0.30968(18) 0.0385(7) Uani 1 1 d . . . . .
O15 O 0.9120(2) 0.74265(18) 0.86274(17) 0.0404(8) Uani 1 1 d . . . . .
O16 O 0.65756(17) 0.80916(16) 0.53141(16) 0.0305(6) Uani 1 1 d . . . . .
O17 O 0.7816(2) 0.78159(19) 0.88420(17) 0.0417(8) Uani 1 1 d . . . . .
O18 O 0.6390(2) 0.84907(18) 0.84425(17) 0.0410(8) Uani 1 1 d . . . . .
O19 O 0.8256(3) 0.9736(2) 0.2877(2) 0.0600(11) Uani 1 1 d . . . . .
H19D H 0.8458 0.9538 0.3176 0.090 Uiso 1 1 calc R U . . .
O20 O 1.1074(2) 0.66444(19) 0.56848(17) 0.0380(7) Uani 1 1 d . . . . .
O21 O 0.79660(17) 0.78425(16) 0.71442(15) 0.0286(6) Uani 1 1 d . . . . .
O22 O 0.60835(19) 0.88628(18) 0.75079(17) 0.0421(8) Uani 1 1 d . . . . .
O23 O 0.77216(17) 0.84009(16) 0.46426(15) 0.0288(6) Uani 1 1 d . . . . .
O24 O 0.97652(18) 0.36037(16) 0.52285(14) 0.0295(6) Uani 1 1 d . . . . .
O25 O 0.9884(2) 0.33184(18) 0.78844(17) 0.0388(7) Uani 1 1 d . . . . .
O26 O 0.68823(18) 0.70490(16) 0.64240(15) 0.0320(7) Uani 1 1 d . . . . .
O27 O 0.73108(17) 0.84145(15) 0.59063(15) 0.0285(6) Uani 1 1 d . . . . .
O28 O 0.76981(19) 0.57994(16) 0.67919(17) 0.0355(7) Uani 1 1 d . . . . .
O29 O 0.70819(19) 0.70628(17) 0.75088(16) 0.0339(7) Uani 1 1 d . . . . .
O30 O 1.0486(2) 0.21410(18) 0.74018(17) 0.0408(8) Uani 1 1 d . . . . .
O31 O 1.15041(17) 0.28820(16) 0.65029(16) 0.0300(6) Uani 1 1 d . . . . .
O32 O 0.94529(18) 0.73143(16) 0.69554(15) 0.0286(6) Uani 1 1 d . . . . .
O33 O 0.96326(18) 0.39301(17) 0.64399(15) 0.0335(7) Uani 1 1 d . . . . .
O34 O 0.85233(18) 0.63112(16) 0.78579(16) 0.0335(7) Uani 1 1 d . . . . .
O35 O 1.13440(17) 0.40320(15) 0.69533(15) 0.0267(6) Uani 1 1 d . . . . .
O36 O 0.94644(17) 0.49909(15) 0.73465(15) 0.0268(6) Uani 1 1 d . . . . .
O37 O 0.5833(3) 0.8210(2) 0.9710(2) 0.0754(14) Uani 1 1 d . . . . .
H37D H 0.5986 0.8346 0.9315 0.113 Uiso 1 1 calc R U . . .
O38 O 0.6768(2) 0.70791(19) 0.91238(17) 0.0425(8) Uani 1 1 d . . . . .
C2 C 0.9728(6) 0.1660(4) 0.8531(4) 0.107(3) Uani 1 1 d . . . . .
H2A H 1.0310 0.1302 0.8328 0.160 Uiso 1 1 calc R U . . .
H2B H 0.9466 0.1646 0.8218 0.160 Uiso 1 1 calc R U . . .
H2C H 0.9477 0.1529 0.8988 0.160 Uiso 1 1 calc R U . . .
C3 C 0.7299(7) 0.9841(7) 0.2439(7) 0.041(5) Uani 0.349(11) 1 d D U P A 5
C8 C 0.6299(8) 1.0204(10) 0.2910(8) 0.064(5) Uani 0.349(11) 1 d D U P A 5
H8A H 0.6146 1.0557 0.3302 0.096 Uiso 0.349(11) 1 calc R U P A 5
H8B H 0.6169 0.9805 0.3091 0.096 Uiso 0.349(11) 1 calc R U P A 5
H8C H 0.5996 1.0465 0.2612 0.096 Uiso 0.349(11) 1 calc R U P A 5
C63 C 0.7417(11) 1.0543(9) 0.2044(9) 0.062(5) Uani 0.349(11) 1 d D U P A 5
H63A H 0.7342 1.0902 0.2390 0.093 Uiso 0.349(11) 1 calc R U P A 5
H63B H 0.7012 1.0791 0.1830 0.093 Uiso 0.349(11) 1 calc R U P A 5
H63C H 0.7965 1.0348 0.1680 0.093 Uiso 0.349(11) 1 calc R U P A 5
C66 C 0.7445(15) 0.9294(9) 0.1775(9) 0.077(7) Uani 0.349(11) 1 d D U P A 5
H66A H 0.7385 0.8859 0.1951 0.115 Uiso 0.349(11) 1 calc R U P A 5
H66B H 0.7994 0.9128 0.1419 0.115 Uiso 0.349(11) 1 calc R U P A 5
H66C H 0.7042 0.9575 0.1566 0.115 Uiso 0.349(11) 1 calc R U P A 5
C3A C 0.7358(5) 0.9837(5) 0.2326(5) 0.054(3) Uani 0.651(11) 1 d D U P A 6
C8A C 0.6732(8) 1.0612(5) 0.2717(7) 0.106(6) Uani 0.651(11) 1 d D U P A 6
H8AA H 0.6415 1.0899 0.2437 0.159 Uiso 0.651(11) 1 calc R U P A 6
H8AB H 0.7013 1.0865 0.2798 0.159 Uiso 0.651(11) 1 calc R U P A 6
H8AC H 0.6366 1.0570 0.3168 0.159 Uiso 0.651(11) 1 calc R U P A 6
C63A C 0.7957(7) 0.9884(8) 0.1623(5) 0.092(4) Uani 0.651(11) 1 d D U P A 6
H63D H 0.7663 1.0134 0.1316 0.137 Uiso 0.651(11) 1 calc R U P A 6
H63E H 0.8383 0.9380 0.1398 0.137 Uiso 0.651(11) 1 calc R U P A 6
H63F H 0.8206 1.0168 0.1708 0.137 Uiso 0.651(11) 1 calc R U P A 6
C66A C 0.7007(11) 0.9363(7) 0.2192(8) 0.113(6) Uani 0.651(11) 1 d D U P A 6
H66D H 0.6713 0.9595 0.1882 0.169 Uiso 0.651(11) 1 calc R U P A 6
H66E H 0.6632 0.9323 0.2638 0.169 Uiso 0.651(11) 1 calc R U P A 6
H66F H 0.7451 0.8864 0.1970 0.169 Uiso 0.651(11) 1 calc R U P A 6
C4 C 0.9342(3) 0.8890(3) 0.6538(3) 0.0453(12) Uani 1 1 d . . . . .
H4A H 0.9248 0.9395 0.6639 0.068 Uiso 1 1 calc R U . . .
H4B H 0.9486 0.8782 0.6036 0.068 Uiso 1 1 calc R U . . .
H4C H 0.9789 0.8531 0.6672 0.068 Uiso 1 1 calc R U . . .
C5 C 1.3332(3) 0.2001(3) 0.6533(3) 0.0432(12) Uani 1 1 d . . . . .
H5A H 1.3701 0.1729 0.6775 0.065 Uiso 1 1 calc R U . . .
H5B H 1.3643 0.2067 0.6065 0.065 Uiso 1 1 calc R U . . .
H5C H 1.3063 0.1719 0.6489 0.065 Uiso 1 1 calc R U . . .
C6 C 1.1407(3) 0.6495(2) 0.6118(2) 0.0306(9) Uani 1 1 d . . . . .
C7 C 1.2190(3) 0.2685(3) 0.7693(3) 0.0483(13) Uani 1 1 d . . . . .
H7A H 1.2556 0.2412 0.7938 0.072 Uiso 1 1 calc R U . . .
H7B H 1.1909 0.2412 0.7657 0.072 Uiso 1 1 calc R U . . .
H7C H 1.1788 0.3180 0.7954 0.072 Uiso 1 1 calc R U . . .
C9 C 1.2150(3) 0.6622(3) 0.5941(3) 0.0399(11) Uani 1 1 d . . . . .
C10 C 0.5945(4) 0.6063(4) 0.7059(3) 0.0569(15) Uani 1 1 d . . . . .
H10A H 0.5448 0.6027 0.7325 0.085 Uiso 1 1 calc R U . . .
H10B H 0.6413 0.5562 0.6914 0.085 Uiso 1 1 calc R U . . .
H10C H 0.5894 0.6308 0.6643 0.085 Uiso 1 1 calc R U . . .
C11 C 0.8863(4) 0.5981(3) 0.9246(2) 0.0480(13) Uani 1 1 d . . . . .
H11A H 0.8778 0.5822 0.9714 0.072 Uiso 1 1 calc R U . . .
H11B H 0.8353 0.6400 0.9249 0.072 Uiso 1 1 calc R U . . .
H11C H 0.9286 0.6137 0.9115 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8716(4) 0.2996(5) 0.8928(4) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.8455 0.2864 0.9381 0.141 Uiso 1 1 calc R U . . .
H12B H 0.8464 0.2984 0.8605 0.141 Uiso 1 1 calc R U . . .
H12C H 0.8647 0.3497 0.8994 0.141 Uiso 1 1 calc R U . . .
C13 C 0.6241(3) 0.9544(2) 0.5434(3) 0.0363(10) Uani 1 1 d . . . . .
C14 C 1.1522(6) 0.8479(5) 0.7660(5) 0.105(3) Uani 1 1 d . . . . .
H14A H 1.1936 0.8065 0.7791 0.157 Uiso 1 1 calc R U . . .
H14B H 1.1587 0.8924 0.7672 0.157 Uiso 1 1 calc R U . . .
H14C H 1.1585 0.8347 0.7186 0.157 Uiso 1 1 calc R U . . .
C15 C 1.3117(3) 0.3207(3) 0.7006(3) 0.0497(14) Uani 1 1 d . . . . .
H15A H 1.3489 0.2938 0.7247 0.075 Uiso 1 1 calc R U . . .
H15B H 1.2710 0.3700 0.7270 0.075 Uiso 1 1 calc R U . . .
H15C H 1.3426 0.3265 0.6534 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5628(6) 0.9991(4) 0.9001(4) 0.096(3) Uani 1 1 d . . . . .
H16A H 0.6095 1.0058 0.8700 0.144 Uiso 1 1 calc R U . . .
H16B H 0.5797 0.9614 0.9308 0.144 Uiso 1 1 calc R U . . .
H16C H 0.5193 1.0464 0.9287 0.144 Uiso 1 1 calc R U . . .
C17 C 0.8852(3) 0.9244(2) 0.4350(3) 0.0382(11) Uani 1 1 d D . . . .
C18 C 1.2686(3) 0.2768(2) 0.6955(3) 0.0343(10) Uani 1 1 d . . . . .
C19 C 1.2486(4) 0.6410(4) 0.6520(3) 0.0550(15) Uani 1 1 d . . . . .
H19A H 1.2677 0.5878 0.6556 0.082 Uiso 1 1 calc R U . . .
H19B H 1.2056 0.6699 0.6967 0.082 Uiso 1 1 calc R U . . .
H19C H 1.2941 0.6519 0.6409 0.082 Uiso 1 1 calc R U . . .
C20 C 1.0665(5) 0.8639(4) 0.8181(4) 0.069(2) Uani 1 1 d . . . . .
C21 C 0.8752(4) 0.2952(4) 0.7047(3) 0.0563(15) Uani 1 1 d . . . . .
H21A H 0.8271 0.2876 0.7245 0.084 Uiso 1 1 calc R U . . .
H21B H 0.8686 0.3349 0.7346 0.084 Uiso 1 1 calc R U . . .
H21C H 0.9238 0.2490 0.7024 0.084 Uiso 1 1 calc R U . . .
C22 C 0.9623(3) 0.2437(3) 0.8624(3) 0.0444(12) Uani 1 1 d . . . . .
C23 C 0.8559(3) 0.8833(2) 0.6961(2) 0.0341(10) Uani 1 1 d . . . . .
C24 C 0.7858(3) 0.9395(3) 0.6752(3) 0.0419(11) Uani 1 1 d . . . . .
H24A H 0.7756 0.9901 0.6859 0.063 Uiso 1 1 calc R U . . .
H24B H 0.7365 0.9351 0.7014 0.063 Uiso 1 1 calc R U . . .
H24C H 0.8005 0.9292 0.6248 0.063 Uiso 1 1 calc R U . . .
C25 C 1.0547(7) 0.8859(4) 0.8929(4) 0.101(3) Uani 1 1 d . . . . .
H25A H 1.0000 0.8961 0.9254 0.152 Uiso 1 1 calc R U . . .
H25B H 1.0608 0.9307 0.8940 0.152 Uiso 1 1 calc R U . . .
H25C H 1.0956 0.8451 0.9070 0.152 Uiso 1 1 calc R U . . .
C26 C 1.1861(4) 0.7454(3) 0.5873(4) 0.0608(16) Uani 1 1 d . . . . .
H26A H 1.1445 0.7749 0.6323 0.091 Uiso 1 1 calc R U . . .
H26B H 1.1629 0.7590 0.5511 0.091 Uiso 1 1 calc R U . . .
H26C H 1.2324 0.7554 0.5743 0.091 Uiso 1 1 calc R U . . .
C27 C 0.4593(4) 0.9618(5) 0.9012(4) 0.116(4) Uani 1 1 d . . . . .
H27A H 0.4144 1.0092 0.9287 0.175 Uiso 1 1 calc R U . . .
H27B H 0.4759 0.9253 0.9329 0.175 Uiso 1 1 calc R U . . .
H27C H 0.4415 0.9433 0.8716 0.175 Uiso 1 1 calc R U . . .
C28 C 1.0030(5) 0.2491(5) 0.9093(4) 0.085(2) Uani 1 1 d . . . . .
H28A H 1.0612 0.2135 0.8892 0.128 Uiso 1 1 calc R U . . .
H28B H 0.9782 0.2376 0.9560 0.128 Uiso 1 1 calc R U . . .
H28C H 0.9958 0.2997 0.9131 0.128 Uiso 1 1 calc R U . . .
C29 C 0.8452(3) 0.5103(3) 0.8907(3) 0.0450(12) Uani 1 1 d . . . . .
H29A H 0.8360 0.4935 0.9373 0.067 Uiso 1 1 calc R U . . .
H29B H 0.8617 0.4697 0.8560 0.067 Uiso 1 1 calc R U . . .
H29C H 0.7948 0.5532 0.8912 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5344(4) 0.7320(4) 0.7733(5) 0.090(3) Uani 1 1 d . . . . .
H30A H 0.4839 0.7298 0.7997 0.135 Uiso 1 1 calc R U . . .
H30B H 0.5307 0.7555 0.7310 0.135 Uiso 1 1 calc R U . . .
H30C H 0.5428 0.7612 0.8024 0.135 Uiso 1 1 calc R U . . .
C31 C 1.2794(3) 0.6156(4) 0.5252(3) 0.0581(15) Uani 1 1 d . . . . .
H31A H 1.2966 0.5627 0.5301 0.087 Uiso 1 1 calc R U . . .
H31B H 1.3264 0.6246 0.5125 0.087 Uiso 1 1 calc R U . . .
H31C H 1.2568 0.6293 0.4886 0.087 Uiso 1 1 calc R U . . .
C32 C 0.5068(6) 1.0305(4) 0.8063(4) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.5531 1.0382 0.7775 0.159 Uiso 1 1 calc R U . . .
H32B H 0.4617 1.0777 0.8342 0.159 Uiso 1 1 calc R U . . .
H32C H 0.4893 1.0126 0.7760 0.159 Uiso 1 1 calc R U . . .
C33 C 0.8997(4) 0.9922(3) 0.4332(3) 0.0696(19) Uani 1 1 d D U . . .
C46 C 0.8733(18) 1.0459(10) 0.3825(11) 0.113(11) Uani 0.44(2) 1 d D U P B 7
H46A H 0.9007 1.0191 0.3351 0.170 Uiso 0.44(2) 1 calc R U P B 7
H46B H 0.8878 1.0854 0.3833 0.170 Uiso 0.44(2) 1 calc R U P B 7
H46C H 0.8141 1.0679 0.3964 0.170 Uiso 0.44(2) 1 calc R U P B 7
C60 C 0.8549(11) 1.0345(9) 0.5089(6) 0.069(5) Uani 0.44(2) 1 d D U P B 7
H60A H 0.8064 1.0284 0.5332 0.104 Uiso 0.44(2) 1 calc R U P B 7
H60B H 0.8386 1.0876 0.5065 0.104 Uiso 0.44(2) 1 calc R U P B 7
H60C H 0.8915 1.0142 0.5345 0.104 Uiso 0.44(2) 1 calc R U P B 7
C64 C 0.9923(6) 0.9610(9) 0.4152(14) 0.101(8) Uani 0.44(2) 1 d D U P B 7
H64A H 1.0231 0.9332 0.3680 0.151 Uiso 0.44(2) 1 calc R U P B 7
H64B H 1.0083 0.9278 0.4493 0.151 Uiso 0.44(2) 1 calc R U P B 7
H64C H 1.0039 1.0024 0.4169 0.151 Uiso 0.44(2) 1 calc R U P B 7
C46A C 0.8237(9) 1.0600(6) 0.4273(12) 0.106(7) Uani 0.56(2) 1 d D U P B 8
H46D H 0.8249 1.0566 0.3798 0.158 Uiso 0.56(2) 1 calc R U P B 8
H46E H 0.8239 1.1061 0.4375 0.158 Uiso 0.56(2) 1 calc R U P B 8
H46F H 0.7743 1.0601 0.4611 0.158 Uiso 0.56(2) 1 calc R U P B 8
C60A C 0.9138(19) 1.0059(12) 0.4973(9) 0.167(13) Uani 0.56(2) 1 d D U P B 8
H60D H 0.9717 0.9761 0.4893 0.250 Uiso 0.56(2) 1 calc R U P B 8
H60E H 0.8814 0.9916 0.5381 0.250 Uiso 0.56(2) 1 calc R U P B 8
H60F H 0.8972 1.0588 0.5059 0.250 Uiso 0.56(2) 1 calc R U P B 8
C64A C 0.9750(10) 0.9756(10) 0.3644(8) 0.141(9) Uani 0.56(2) 1 d D U P B 8
H64D H 0.9766 0.9444 0.3291 0.211 Uiso 0.56(2) 1 calc R U P B 8
H64E H 1.0249 0.9493 0.3740 0.211 Uiso 0.56(2) 1 calc R U P B 8
H64F H 0.9707 1.0225 0.3467 0.211 Uiso 0.56(2) 1 calc R U P B 8
C34 C 0.5323(3) 0.7522(3) 0.5468(3) 0.0457(12) Uani 1 1 d D U . . .
C35 C 0.6162(5) 0.6130(5) 0.8162(3) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.5669 0.6089 0.8430 0.115 Uiso 1 1 calc R U . . .
H35B H 0.6245 0.6419 0.8458 0.115 Uiso 1 1 calc R U . . .
H35C H 0.6633 0.5631 0.8011 0.115 Uiso 1 1 calc R U . . .
C36 C 0.8380(3) 0.7765(2) 0.8996(2) 0.0362(10) Uani 1 1 d D U . . .
C37 C 1.0022(6) 0.9271(4) 0.7976(5) 0.097(3) Uani 1 1 d . . . . .
H37A H 0.9480 0.9368 0.8307 0.146 Uiso 1 1 calc R U . . .
H37B H 1.0089 0.9134 0.7502 0.146 Uiso 1 1 calc R U . . .
H37C H 1.0081 0.9720 0.7986 0.146 Uiso 1 1 calc R U . . .
C38 C 1.0032(3) 0.2646(3) 0.7911(2) 0.0326(9) Uani 1 1 d . . . . .
C39 C 0.7827(3) 0.9437(3) 0.2817(2) 0.0382(11) Uani 1 1 d D . . . .
C40 C 0.6620(4) 1.0017(3) 0.5540(4) 0.069(2) Uani 1 1 d . . . . .
H40A H 0.6227 1.0547 0.5606 0.104 Uiso 1 1 calc R U . . .
H40B H 0.7113 0.9911 0.5127 0.104 Uiso 1 1 calc R U . . .
H40C H 0.6761 0.9892 0.5955 0.104 Uiso 1 1 calc R U . . .
C41 C 0.8323(3) 0.8994(3) 0.7751(3) 0.0442(12) Uani 1 1 d . . . . .
H41A H 0.8218 0.9501 0.7860 0.066 Uiso 1 1 calc R U . . .
H41B H 0.8770 0.8637 0.7886 0.066 Uiso 1 1 calc R U . . .
H41C H 0.7831 0.8948 0.8011 0.066 Uiso 1 1 calc R U . . .
C42 C 0.4592(3) 0.7425(3) 0.5520(3) 0.0651(17) Uani 1 1 d D U . . .
C43 C 0.5318(4) 0.9736(3) 0.8548(3) 0.0654(19) Uani 1 1 d . . . . .
C44 C 1.1455(3) 0.5603(3) 0.8143(2) 0.0351(10) Uani 1 1 d D U . . .
C45 C 0.9925(3) 0.4674(3) 0.8721(3) 0.0435(12) Uani 1 1 d . . . . .
H45A H 0.9830 0.4517 0.9191 0.065 Uiso 1 1 calc R U . . .
H45B H 1.0348 0.4829 0.8598 0.065 Uiso 1 1 calc R U . . .
H45C H 1.0104 0.4258 0.8380 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8976(4) 0.2542(3) 0.5843(3) 0.0485(13) Uani 1 1 d . . . . .
H47A H 0.8502 0.2455 0.6035 0.073 Uiso 1 1 calc R U . . .
H47B H 0.9466 0.2088 0.5826 0.073 Uiso 1 1 calc R U . . .
H47C H 0.9041 0.2679 0.5369 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8096(3) 0.3885(3) 0.6325(3) 0.0509(13) Uani 1 1 d . . . . .
H48A H 0.7614 0.3810 0.6526 0.076 Uiso 1 1 calc R U . . .
H48B H 0.8164 0.4010 0.5846 0.076 Uiso 1 1 calc R U . . .
H48C H 0.8025 0.4294 0.6612 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6062(3) 0.9724(3) 0.4766(3) 0.0507(14) Uani 1 1 d . . . . .
H49A H 0.5663 1.0251 0.4823 0.076 Uiso 1 1 calc R U . . .
H49B H 0.5842 0.9413 0.4680 0.076 Uiso 1 1 calc R U . . .
H49C H 0.6567 0.9624 0.4369 0.076 Uiso 1 1 calc R U . . .
C50 C 0.6071(3) 0.6519(3) 0.7522(3) 0.0470(13) Uani 1 1 d . . . . .
C51 C 0.5467(3) 0.9699(3) 0.6068(3) 0.0518(14) Uani 1 1 d . . . . .
H51A H 0.5067 1.0227 0.6133 0.078 Uiso 1 1 calc R U . . .
H51B H 0.5598 0.9577 0.6488 0.078 Uiso 1 1 calc R U . . .
H51C H 0.5238 0.9392 0.5990 0.078 Uiso 1 1 calc R U . . .
C53 C 0.8147(3) 0.8178(3) 0.9711(2) 0.0524(14) Uani 1 1 d D U . . .
C54 C 1.1933(7) 0.5325(8) 0.8625(6) 0.043(4) Uani 0.46(2) 1 d D U P C 11
C1 C 1.1862(12) 0.4643(9) 0.8934(11) 0.058(5) Uani 0.46(2) 1 d D U P C 11
H1A H 1.1288 0.4788 0.9213 0.088 Uiso 0.46(2) 1 calc R U P C 11
H1B H 1.2177 0.4455 0.9235 0.088 Uiso 0.46(2) 1 calc R U P C 11
H1C H 1.2075 0.4253 0.8553 0.088 Uiso 0.46(2) 1 calc R U P C 11
C52 C 1.1596(11) 0.5937(9) 0.9229(8) 0.071(6) Uani 0.46(2) 1 d D U P C 11
H52A H 1.1023 0.6081 0.9505 0.107 Uiso 0.46(2) 1 calc R U P C 11
H52B H 1.1642 0.6372 0.9035 0.107 Uiso 0.46(2) 1 calc R U P C 11
H52C H 1.1910 0.5747 0.9530 0.107 Uiso 0.46(2) 1 calc R U P C 11
C61 C 1.2836(7) 0.5099(12) 0.8192(7) 0.073(6) Uani 0.46(2) 1 d D U P C 11
H61A H 1.2882 0.5534 0.7997 0.110 Uiso 0.46(2) 1 calc R U P C 11
H61B H 1.3053 0.4708 0.7810 0.110 Uiso 0.46(2) 1 calc R U P C 11
H61C H 1.3148 0.4912 0.8496 0.110 Uiso 0.46(2) 1 calc R U P C 11
C54A C 1.1816(8) 0.5456(8) 0.8711(6) 0.067(5) Uani 0.54(2) 1 d D U P C 12
C1A C 1.2228(13) 0.4614(7) 0.8749(11) 0.085(7) Uani 0.54(2) 1 d D . P C 12
H1AA H 1.1816 0.4446 0.8911 0.127 Uiso 0.54(2) 1 calc R U P C 12
H1AB H 1.2506 0.4509 0.9078 0.127 Uiso 0.54(2) 1 calc R U P C 12
H1AC H 1.2627 0.4352 0.8283 0.127 Uiso 0.54(2) 1 calc R U P C 12
C52A C 1.1125(12) 0.5876(11) 0.9422(6) 0.129(10) Uani 0.54(2) 1 d D U P C 12
H52D H 1.0732 0.5684 0.9550 0.194 Uiso 0.54(2) 1 calc R U P C 12
H52E H 1.0850 0.6409 0.9383 0.194 Uiso 0.54(2) 1 calc R U P C 12
H52F H 1.1354 0.5800 0.9783 0.194 Uiso 0.54(2) 1 calc R U P C 12
C61A C 1.2455(13) 0.5732(13) 0.8483(11) 0.123(8) Uani 0.54(2) 1 d D U P C 12
H61D H 1.2883 0.5454 0.8032 0.184 Uiso 0.54(2) 1 calc R U P C 12
H61E H 1.2696 0.5654 0.8836 0.184 Uiso 0.54(2) 1 calc R U P C 12
H61F H 1.2193 0.6265 0.8436 0.184 Uiso 0.54(2) 1 calc R U P C 12
C55 C 1.0606(4) 0.7926(3) 0.8140(3) 0.0473(13) Uani 1 1 d . . . . .
C56 C 0.9133(3) 0.5330(2) 0.8714(2) 0.0330(10) Uani 1 1 d . . . . .
C57 C 0.5981(3) 0.8974(3) 0.8136(3) 0.0422(11) Uani 1 1 d . . . . .
C58 C 0.8847(3) 0.3174(3) 0.6309(3) 0.0376(11) Uani 1 1 d . . . . .
C59 C 0.4511(14) 0.7604(13) 0.4790(8) 0.097(7) Uani 0.405(16) 1 d D U P D 9
H59A H 0.5044 0.7499 0.4434 0.145 Uiso 0.405(16) 1 calc R U P D 9
H59B H 0.4123 0.8131 0.4826 0.145 Uiso 0.405(16) 1 calc R U P D 9
H59C H 0.4316 0.7294 0.4656 0.145 Uiso 0.405(16) 1 calc R U P D 9
C62 C 0.4784(12) 0.6611(6) 0.5578(14) 0.088(7) Uani 0.405(16) 1 d D U P D 9
H62A H 0.5114 0.6321 0.5112 0.132 Uiso 0.405(16) 1 calc R U P D 9
H62B H 0.4274 0.6581 0.5773 0.132 Uiso 0.405(16) 1 calc R U P D 9
H62C H 0.5087 0.6408 0.5887 0.132 Uiso 0.405(16) 1 calc R U P D 9
C68 C 0.3818(8) 0.7985(12) 0.6102(11) 0.115(9) Uani 0.405(16) 1 d D U P D 9
H68A H 0.3563 0.8449 0.5914 0.173 Uiso 0.405(16) 1 calc R U P D 9
H68B H 0.3956 0.8085 0.6481 0.173 Uiso 0.405(16) 1 calc R U P D 9
H68C H 0.3439 0.7779 0.6285 0.173 Uiso 0.405(16) 1 calc R U P D 9
C59A C 0.3962(9) 0.8110(7) 0.5342(12) 0.126(9) Uani 0.595(16) 1 d D U P D 10
H59D H 0.4193 0.8167 0.4848 0.189 Uiso 0.595(16) 1 calc R U P D 10
H59E H 0.3808 0.8553 0.5637 0.189 Uiso 0.595(16) 1 calc R U P D 10
H59F H 0.3479 0.8051 0.5428 0.189 Uiso 0.595(16) 1 calc R U P D 10
C62A C 0.4898(10) 0.6684(7) 0.5107(10) 0.108(7) Uani 0.595(16) 1 d D U P D 10
H62D H 0.5166 0.6699 0.4608 0.162 Uiso 0.595(16) 1 calc R U P D 10
H62E H 0.4436 0.6595 0.5178 0.162 Uiso 0.595(16) 1 calc R U P D 10
H62F H 0.5287 0.6281 0.5271 0.162 Uiso 0.595(16) 1 calc R U P D 10
C68A C 0.4167(8) 0.7376(10) 0.6327(5) 0.100(6) Uani 0.595(16) 1 d D U P D 10
H68D H 0.4574 0.7176 0.6541 0.150 Uiso 0.595(16) 1 calc R U P D 10
H68E H 0.3923 0.7048 0.6370 0.150 Uiso 0.595(16) 1 calc R U P D 10
H68F H 0.3741 0.7875 0.6566 0.150 Uiso 0.595(16) 1 calc R U P D 10
C65 C 0.8779(8) 0.8477(8) 0.9614(6) 0.063(4) Uani 0.461(12) 1 d D U P E 3
H65A H 0.9190 0.8312 0.9135 0.095 Uiso 0.461(12) 1 calc R U P E 3
H65B H 0.9045 0.8280 0.9949 0.095 Uiso 0.461(12) 1 calc R U P E 3
H65C H 0.8491 0.9022 0.9697 0.095 Uiso 0.461(12) 1 calc R U P E 3
C67 C 0.7297(7) 0.8824(8) 0.9941(9) 0.093(7) Uani 0.461(12) 1 d D U P E 3
H67A H 0.7315 0.9260 0.9724 0.140 Uiso 0.461(12) 1 calc R U P E 3
H67B H 0.7066 0.8941 1.0453 0.140 Uiso 0.461(12) 1 calc R U P E 3
H67C H 0.6955 0.8691 0.9797 0.140 Uiso 0.461(12) 1 calc R U P E 3
C69 C 0.8317(11) 0.7604(7) 1.0229(6) 0.074(5) Uani 0.461(12) 1 d D U P E 3
H69A H 0.8898 0.7359 1.0147 0.111 Uiso 0.461(12) 1 calc R U P E 3
H69B H 0.8163 0.7231 1.0159 0.111 Uiso 0.461(12) 1 calc R U P E 3
H69C H 0.7998 0.7857 1.0710 0.111 Uiso 0.461(12) 1 calc R U P E 3
C65A C 0.8801(8) 0.7785(10) 1.0006(8) 0.123(10) Uani 0.539(12) 1 d D U P E 4
H65D H 0.9299 0.7799 0.9697 0.184 Uiso 0.539(12) 1 calc R U P E 4
H65E H 0.8912 0.7266 1.0038 0.184 Uiso 0.539(12) 1 calc R U P E 4
H65F H 0.8617 0.8036 1.0474 0.184 Uiso 0.539(12) 1 calc R U P E 4
C67A C 0.7845(11) 0.9002(5) 0.9638(7) 0.101(7) Uani 0.539(12) 1 d D U P E 4
H67D H 0.8299 0.9077 0.9321 0.152 Uiso 0.539(12) 1 calc R U P E 4
H67E H 0.7624 0.9283 1.0099 0.152 Uiso 0.539(12) 1 calc R U P E 4
H67F H 0.7418 0.9176 0.9447 0.152 Uiso 0.539(12) 1 calc R U P E 4
C69A C 0.7359(7) 0.8126(9) 1.0233(5) 0.090(6) Uani 0.539(12) 1 d D U P E 4
H69D H 0.7236 0.7827 0.9989 0.135 Uiso 0.539(12) 1 calc R U P E 4
H69E H 0.6894 0.8628 1.0392 0.135 Uiso 0.539(12) 1 calc R U P E 4
H69F H 0.7465 0.7891 1.0639 0.135 Uiso 0.539(12) 1 calc R U P E 4
C70 C 0.6201(3) 0.7471(3) 0.9653(3) 0.0536(14) Uani 1 1 d D U . . .
C71 C 0.5812(4) 0.7168(4) 1.0293(3) 0.0843(18) Uani 1 1 d D U . . .
C72 C 0.4922(5) 0.7457(6) 1.0403(6) 0.149(4) Uani 1 1 d D U . . .
H72A H 0.4638 0.8003 1.0488 0.224 Uiso 1 1 calc R U . . .
H72B H 0.4666 0.7259 1.0807 0.224 Uiso 1 1 calc R U . . .
H72C H 0.4890 0.7297 0.9983 0.224 Uiso 1 1 calc R U . . .
C73 C 0.6248(5) 0.6318(4) 1.0169(4) 0.099(3) Uani 1 1 d D U . . .
H73A H 0.6821 0.6128 1.0097 0.149 Uiso 1 1 calc R U . . .
H73B H 0.6212 0.6153 0.9753 0.149 Uiso 1 1 calc R U . . .
H73C H 0.5989 0.6126 1.0578 0.149 Uiso 1 1 calc R U . . .
C74 C 0.5879(8) 0.7424(7) 1.0926(4) 0.154(4) Uani 1 1 d D U . . .
H74A H 0.6454 0.7223 1.0851 0.232 Uiso 1 1 calc R U . . .
H74B H 0.5612 0.7245 1.1341 0.232 Uiso 1 1 calc R U . . .
H74C H 0.5613 0.7969 1.0996 0.232 Uiso 1 1 calc R U . . .
C1S C 0.6139(18) 0.4077(16) 0.8454(12) 0.169(11) Uiso 0.5 1 d D . P . .
H1SA H 0.6645 0.3769 0.8059 0.253 Uiso 0.5 1 calc R U P . .
H1SB H 0.5800 0.4525 0.8292 0.253 Uiso 0.5 1 calc R U P . .
H1SC H 0.5844 0.3794 0.8647 0.253 Uiso 0.5 1 calc R U P . .
C2S C 0.633(2) 0.4295(17) 0.9004(13) 0.183(12) Uiso 0.5 1 d D . P . .
H2SA H 0.6917 0.4169 0.8805 0.220 Uiso 0.5 1 calc R U P . .
H2SB H 0.6012 0.4843 0.9128 0.220 Uiso 0.5 1 calc R U P . .
C3S C 0.618(2) 0.3946(19) 0.9654(13) 0.215(15) Uiso 0.5 1 d D . P . .
H3SA H 0.6509 0.3399 0.9529 0.258 Uiso 0.5 1 calc R U P . .
H3SB H 0.5600 0.4067 0.9848 0.258 Uiso 0.5 1 calc R U P . .
C4S C 0.637(2) 0.4166(17) 1.0213(14) 0.230(17) Uiso 0.5 1 d D . P . .
H4SA H 0.6945 0.4048 1.0017 0.276 Uiso 0.5 1 calc R U P . .
H4SB H 0.6034 0.4712 1.0339 0.276 Uiso 0.5 1 calc R U P . .
C5S C 0.6217(19) 0.3814(16) 1.0858(12) 0.240(18) Uiso 0.5 1 d D . P . .
H5SA H 0.5686 0.3824 1.0983 0.288 Uiso 0.5 1 calc R U P . .
H5SB H 0.6159 0.4133 1.1237 0.288 Uiso 0.5 1 calc R U P . .
C6S C 0.682(2) 0.3039(14) 1.0866(14) 0.214(15) Uiso 0.5 1 d D . P . .
H6SA H 0.7381 0.2949 1.0571 0.257 Uiso 0.5 1 calc R U P . .
H6SB H 0.6714 0.2678 1.0682 0.257 Uiso 0.5 1 calc R U P . .
C7S C 0.6741(17) 0.2946(15) 1.1628(13) 0.170(11) Uiso 0.5 1 d D . P . .
H7SA H 0.7026 0.2416 1.1673 0.254 Uiso 0.5 1 calc R U P . .
H7SB H 0.6164 0.3155 1.1933 0.254 Uiso 0.5 1 calc R U P . .
H7SC H 0.6982 0.3208 1.1767 0.254 Uiso 0.5 1 calc R U P . .
C8S C 0.663(2) 1.187(2) 0.684(2) 0.28(2) Uiso 0.5 1 d D . P . .
H8SA H 0.6755 1.1945 0.6348 0.422 Uiso 0.5 1 calc R U P . .
H8SB H 0.6166 1.2322 0.7138 0.422 Uiso 0.5 1 calc R U P . .
H8SC H 0.6505 1.1454 0.6928 0.422 Uiso 0.5 1 calc R U P . .
C9S C 0.741(2) 1.168(2) 0.7027(14) 0.232(17) Uiso 0.5 1 d D . P . .
H9SA H 0.7896 1.1260 0.6686 0.278 Uiso 0.5 1 calc R U P . .
H9SB H 0.7500 1.2115 0.6991 0.278 Uiso 0.5 1 calc R U P . .
C10S C 0.728(2) 1.147(2) 0.7732(14) 0.228(16) Uiso 0.5 1 d D . P . .
H10D H 0.6730 1.1855 0.8030 0.274 Uiso 0.5 1 calc R U P . .
H10E H 0.7246 1.1004 0.7719 0.274 Uiso 0.5 1 calc R U P . .
C11S C 0.7779(16) 1.1351(17) 0.8124(12) 0.171(11) Uiso 0.5 1 d D . P . .
H11D H 0.7830 1.1805 0.8162 0.205 Uiso 0.5 1 calc R U P . .
H11E H 0.8332 1.0938 0.7869 0.205 Uiso 0.5 1 calc R U P . .
C12S C 0.7427(19) 1.1164(19) 0.8864(12) 0.196(13) Uiso 0.5 1 d D . P . .
H12D H 0.6845 1.1537 0.9082 0.236 Uiso 0.5 1 calc R U P . .
H12E H 0.7453 1.0673 0.8818 0.236 Uiso 0.5 1 calc R U P . .
C13S C 0.782(2) 1.114(3) 0.9339(15) 0.32(3) Uiso 0.5 1 d D . P . .
H13A H 0.7919 1.1581 0.9305 0.381 Uiso 0.5 1 calc R U P . .
H13B H 0.8361 1.0689 0.9191 0.381 Uiso 0.5 1 calc R U P . .
C14S C 0.733(2) 1.114(2) 1.0094(13) 0.234(17) Uiso 0.5 1 d D . P . .
H14D H 0.7590 1.1176 1.0397 0.352 Uiso 0.5 1 calc R U P . .
H14E H 0.7286 1.0678 1.0141 0.352 Uiso 0.5 1 calc R U P . .
H14F H 0.6778 1.1568 1.0232 0.352 Uiso 0.5 1 calc R U P . .
O1S O 0.4591(11) 0.4407(10) 0.6582(9) 0.150 Uiso 0.5 1 d D U P . .
O2S O 0.4873(11) 0.4978(10) 0.6382(9) 0.150 Uiso 0.5 1 d D U P . .
C15S C 0.3917(15) 0.4472(15) 0.6408(15) 0.150 Uiso 0.5 1 d D U P . .
C16S C 0.5218(17) 0.4383(14) 0.6823(14) 0.150 Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O30 2.104(3) 2_766 ?
Mn1 O23 2.120(3) . ?
Mn1 O31 2.127(3) 2_766 ?
Mn1 O3 2.221(3) . ?
Mn1 O9 2.251(3) 2_766 ?
Mn1 O14 2.281(3) . ?
Mn1 Mn8 3.1792(9) . ?
Mn2 O25 2.061(3) . ?
Mn2 O33 2.097(3) . ?
Mn2 O36 2.110(3) . ?
Mn2 O31 2.218(3) . ?
Mn2 O35 2.250(3) . ?
Mn2 P2 2.8283(13) . ?
Mn3 O2 2.108(3) . ?
Mn3 O35 2.141(3) . ?
Mn3 O8 2.153(3) . ?
Mn3 O5 2.242(3) . ?
Mn3 O2W 2.265(3) . ?
Mn3 Cl1 2.5301(12) . ?
Mn4 O13 2.116(3) 2_766 ?
Mn4 O26 2.168(3) . ?
Mn4 O16 2.174(3) . ?
Mn4 O1 2.219(3) . ?
Mn4 O3W 2.229(3) . ?
Mn4 O1W 2.374(2) . ?
Mn5 O15 2.090(3) . ?
Mn5 O32 2.108(3) . ?
Mn5 O8 2.190(3) . ?
Mn5 O10 2.229(3) . ?
Mn5 O5 2.245(3) . ?
Mn5 O12 2.342(3) . ?
Mn6 O20 2.097(3) . ?
Mn6 O24 2.107(3) 2_766 ?
Mn6 O1M 2.210(3) . ?
Mn6 O11 2.258(3) . ?
Mn6 O32 2.447(3) . ?
Mn6 Cl1 2.5404(12) . ?
Mn6 P3 2.8958(12) . ?
Mn7 O22 2.055(3) . ?
Mn7 O27 2.058(3) . ?
Mn7 O21 2.130(3) . ?
Mn7 O29 2.221(3) . ?
Mn7 O26 2.235(3) . ?
Mn7 P6 2.8242(13) . ?
Mn8 O11 2.047(3) . ?
Mn8 O4 2.105(3) . ?
Mn8 O9 2.126(3) 2_766 ?
Mn8 O23 2.241(3) . ?
Mn8 O27 2.278(3) . ?
Mn8 P4 2.8399(13) . ?
Mn9 O34 2.067(3) . ?
Mn9 O17 2.090(3) . ?
Mn9 O29 2.130(3) . ?
Mn9 O18 2.276(3) . ?
Mn9 O38 2.280(3) . ?
Mn9 O21 2.280(3) . ?
Mn10 O4W 2.094(3) . ?
Mn10 O28 2.097(3) . ?
Mn10 O36 2.099(3) . ?
Mn10 O1M 2.135(3) . ?
Mn10 O33 2.500(3) . ?
P1 O34 1.506(3) . ?
P1 O8 1.538(3) . ?
P1 O36 1.555(3) . ?
P1 C56 1.814(4) . ?
P2 O13 1.530(3) . ?
P2 O31 1.538(3) . ?
P2 O35 1.544(3) . ?
P2 C18 1.822(4) . ?
P3 O32 1.524(3) . ?
P3 O21 1.543(3) . ?
P3 O11 1.547(3) . ?
P3 C23 1.811(4) . ?
P4 O16 1.524(3) . ?
P4 O23 1.525(3) . ?
P4 O27 1.546(3) . ?
P4 C13 1.816(4) . ?
P5 O24 1.530(3) . ?
P5 O9 1.539(3) . ?
P5 O33 1.548(3) . ?
P5 C58 1.826(5) . ?
P6 O28 1.520(3) . ?
P6 O29 1.530(3) . ?
P6 O26 1.551(3) . ?
P6 C50 1.812(5) . ?
O1 C34 1.213(6) . ?
O2 C44 1.245(5) . ?
O3 C17 1.254(5) . ?
O4 C17 1.251(5) . ?
O5 C6 1.278(5) . ?
O6 C34 1.300(6) . ?
O7 C55 1.301(6) . ?
O9 Mn8 2.126(3) 2_766 ?
O9 Mn1 2.251(3) 2_766 ?
O10 C44 1.278(5) . ?
O12 C55 1.218(6) . ?
O13 Mn4 2.116(3) 2_766 ?
O14 C39 1.208(5) . ?
O15 C36 1.244(6) . ?
O17 C36 1.239(6) . ?
O18 C57 1.262(6) . ?
O19 C39 1.304(6) . ?
O20 C6 1.245(5) . ?
O22 C57 1.257(6) . ?
O24 Mn6 2.107(3) 2_766 ?
O25 C38 1.266(5) . ?
O30 C38 1.252(6) . ?
O30 Mn1 2.104(3) 2_766 ?
O31 Mn1 2.127(3) 2_766 ?
O37 C70 1.327(7) . ?
O38 C70 1.220(6) . ?
C2 C22 1.517(8) . ?
C3 C39 1.455(9) . ?
C3 C8 1.672(8) . ?
C3 C63 1.674(8) . ?
C3 C66 1.680(8) . ?
C3A C66A 1.521(8) . ?
C3A C8A 1.522(8) . ?
C3A C63A 1.540(8) . ?
C3A C39 1.566(7) . ?
C4 C23 1.546(7) . ?
C5 C18 1.537(6) . ?
C6 C9 1.537(6) . ?
C7 C18 1.534(7) . ?
C9 C31 1.513(8) . ?
C9 C19 1.523(7) . ?
C9 C26 1.536(7) . ?
C10 C50 1.536(8) . ?
C11 C56 1.536(6) . ?
C12 C22 1.528(9) . ?
C13 C49 1.528(7) . ?
C13 C51 1.529(8) . ?
C13 C40 1.543(7) . ?
C14 C20 1.544(12) . ?
C15 C18 1.535(7) . ?
C16 C43 1.524(10) . ?
C17 C33 1.538(5) . ?
C20 C37 1.514(10) . ?
C20 C55 1.524(7) . ?
C20 C25 1.540(9) . ?
C21 C58 1.531(7) . ?
C22 C28 1.512(9) . ?
C22 C38 1.543(6) . ?
C23 C41 1.536(7) . ?
C23 C24 1.537(6) . ?
C27 C43 1.536(12) . ?
C29 C56 1.548(7) . ?
C30 C50 1.551(9) . ?
C32 C43 1.510(9) . ?
C33 C46 1.515(8) . ?
C33 C60A 1.519(8) . ?
C33 C46A 1.551(8) . ?
C33 C64 1.552(8) . ?
C33 C64A 1.558(8) . ?
C33 C60 1.559(8) . ?
C34 C42 1.530(6) . ?
C35 C50 1.523(9) . ?
C36 C53 1.552(5) . ?
C42 C62A 1.523(8) . ?
C42 C59A 1.524(8) . ?
C42 C68 1.526(8) . ?
C42 C62 1.530(8) . ?
C42 C59 1.577(8) . ?
C42 C68A 1.591(8) . ?
C43 C57 1.530(7) . ?
C44 C54 1.534(8) . ?
C44 C54A 1.538(8) . ?
C45 C56 1.536(7) . ?
C47 C58 1.526(7) . ?
C48 C58 1.523(7) . ?
C53 C67 1.507(8) . ?
C53 C65A 1.508(8) . ?
C53 C67A 1.518(8) . ?
C53 C69 1.539(8) . ?
C53 C65 1.589(8) . ?
C53 C69A 1.600(8) . ?
C54 C1 1.539(9) . ?
C54 C52 1.542(9) . ?
C54 C61 1.543(9) . ?
C54A C1A 1.535(9) . ?
C54A C61A 1.539(9) . ?
C54A C52A 1.544(9) . ?
C70 C71 1.526(6) . ?
C71 C74 1.509(8) . ?
C71 C72 1.523(8) . ?
C71 C73 1.526(7) . ?
C1S C2S 1.482(17) . ?
C2S C3S 1.477(17) . ?
C3S C4S 1.483(18) . ?
C4S C5S 1.471(17) . ?
C5S C6S 1.486(18) . ?
C6S C7S 1.530(18) . ?
C8S C9S 1.595(18) . ?
C9S C10S 1.452(17) . ?
C10S C11S 1.430(17) . ?
C11S C12S 1.538(17) . ?
C12S C13S 1.458(18) . ?
C13S C14S 1.515(18) . ?
O1S C15S 1.466(17) . ?
O1S C16S 1.49(3) . ?
O1S O2S 1.49(2) . ?
O2S C16S 1.523(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30 Mn1 O23 174.14(12) 2_766 . ?
O30 Mn1 O31 94.27(12) 2_766 2_766 ?
O23 Mn1 O31 91.35(11) . 2_766 ?
O30 Mn1 O3 88.66(13) 2_766 . ?
O23 Mn1 O3 85.87(12) . . ?
O31 Mn1 O3 174.59(12) 2_766 . ?
O30 Mn1 O9 97.21(13) 2_766 2_766 ?
O23 Mn1 O9 84.60(11) . 2_766 ?
O31 Mn1 O9 88.33(11) 2_766 2_766 ?
O3 Mn1 O9 86.79(11) . 2_766 ?
O30 Mn1 O14 81.75(13) 2_766 . ?
O23 Mn1 O14 95.49(12) . . ?
O31 Mn1 O14 101.58(11) 2_766 . ?
O3 Mn1 O14 83.33(11) . . ?
O9 Mn1 O14 170.08(11) 2_766 . ?
O30 Mn1 Mn8 135.37(10) 2_766 . ?
O23 Mn1 Mn8 44.70(8) . . ?
O31 Mn1 Mn8 99.98(8) 2_766 . ?
O3 Mn1 Mn8 74.80(8) . . ?
O9 Mn1 Mn8 41.90(8) 2_766 . ?
O14 Mn1 Mn8 134.79(9) . . ?
O25 Mn2 O33 104.06(13) . . ?
O25 Mn2 O36 106.26(12) . . ?
O33 Mn2 O36 82.57(11) . . ?
O25 Mn2 O31 97.44(12) . . ?
O33 Mn2 O31 103.69(11) . . ?
O36 Mn2 O31 153.32(11) . . ?
O25 Mn2 O35 119.30(12) . . ?
O33 Mn2 O35 136.01(12) . . ?
O36 Mn2 O35 91.70(10) . . ?
O31 Mn2 O35 65.57(10) . . ?
O25 Mn2 P2 113.66(10) . . ?
O33 Mn2 P2 122.69(9) . . ?
O36 Mn2 P2 122.70(8) . . ?
O31 Mn2 P2 32.75(8) . . ?
O35 Mn2 P2 32.96(7) . . ?
O2 Mn3 O35 97.00(12) . . ?
O2 Mn3 O8 90.25(12) . . ?
O35 Mn3 O8 100.47(11) . . ?
O2 Mn3 O5 88.63(12) . . ?
O35 Mn3 O5 173.86(11) . . ?
O8 Mn3 O5 81.88(11) . . ?
O2 Mn3 O2W 90.26(13) . . ?
O35 Mn3 O2W 90.39(11) . . ?
O8 Mn3 O2W 168.99(12) . . ?
O5 Mn3 O2W 87.14(11) . . ?
O2 Mn3 Cl1 175.69(10) . . ?
O35 Mn3 Cl1 85.27(8) . . ?
O8 Mn3 Cl1 92.94(8) . . ?
O5 Mn3 Cl1 88.95(8) . . ?
O2W Mn3 Cl1 86.05(10) . . ?
O13 Mn4 O26 174.92(12) 2_766 . ?
O13 Mn4 O16 95.25(11) 2_766 . ?
O26 Mn4 O16 89.52(11) . . ?
O13 Mn4 O1 87.53(13) 2_766 . ?
O26 Mn4 O1 94.60(13) . . ?
O16 Mn4 O1 85.53(12) . . ?
O13 Mn4 O3W 90.26(12) 2_766 . ?
O26 Mn4 O3W 85.25(12) . . ?
O16 Mn4 O3W 170.60(12) . . ?
O1 Mn4 O3W 87.10(13) . . ?
O13 Mn4 O1W 93.72(10) 2_766 . ?
O26 Mn4 O1W 83.94(10) . . ?
O16 Mn4 O1W 97.02(9) . . ?
O1 Mn4 O1W 177.03(11) . . ?
O3W Mn4 O1W 90.20(11) . . ?
O15 Mn5 O32 102.43(12) . . ?
O15 Mn5 O8 104.32(12) . . ?
O32 Mn5 O8 95.98(11) . . ?
O15 Mn5 O10 88.97(13) . . ?
O32 Mn5 O10 167.96(12) . . ?
O8 Mn5 O10 84.74(11) . . ?
O15 Mn5 O5 170.44(12) . . ?
O32 Mn5 O5 84.69(11) . . ?
O8 Mn5 O5 80.99(11) . . ?
O10 Mn5 O5 83.56(11) . . ?
O15 Mn5 O12 82.60(13) . . ?
O32 Mn5 O12 95.53(11) . . ?
O8 Mn5 O12 164.93(12) . . ?
O10 Mn5 O12 81.98(12) . . ?
O5 Mn5 O12 90.43(12) . . ?
O20 Mn6 O24 96.71(12) . 2_766 ?
O20 Mn6 O1M 164.33(13) . . ?
O24 Mn6 O1M 97.55(12) 2_766 . ?
O20 Mn6 O11 104.38(12) . . ?
O24 Mn6 O11 90.47(11) 2_766 . ?
O1M Mn6 O11 81.97(11) . . ?
O20 Mn6 O32 84.64(12) . . ?
O24 Mn6 O32 152.15(11) 2_766 . ?
O1M Mn6 O32 85.79(11) . . ?
O11 Mn6 O32 62.49(10) . . ?
O20 Mn6 Cl1 91.03(10) . . ?
O24 Mn6 Cl1 93.21(8) 2_766 . ?
O1M Mn6 Cl1 81.73(9) . . ?
O11 Mn6 Cl1 163.63(9) . . ?
O32 Mn6 Cl1 114.61(7) . . ?
O20 Mn6 P3 101.41(10) . . ?
O24 Mn6 P3 122.29(8) 2_766 . ?
O1M Mn6 P3 76.22(8) . . ?
O11 Mn6 P3 32.00(7) . . ?
O32 Mn6 P3 31.75(7) . . ?
Cl1 Mn6 P3 139.98(4) . . ?
O22 Mn7 O27 101.84(13) . . ?
O22 Mn7 O21 97.90(12) . . ?
O27 Mn7 O21 99.83(11) . . ?
O22 Mn7 O29 99.71(13) . . ?
O27 Mn7 O29 158.34(12) . . ?
O21 Mn7 O29 79.33(11) . . ?
O22 Mn7 O26 123.32(13) . . ?
O27 Mn7 O26 99.94(11) . . ?
O21 Mn7 O26 128.65(11) . . ?
O29 Mn7 O26 65.77(11) . . ?
O22 Mn7 P6 116.28(11) . . ?
O27 Mn7 P6 130.81(9) . . ?
O21 Mn7 P6 104.19(8) . . ?
O29 Mn7 P6 32.62(8) . . ?
O26 Mn7 P6 33.19(8) . . ?
O11 Mn8 O4 99.96(12) . . ?
O11 Mn8 O9 115.57(11) . 2_766 ?
O4 Mn8 O9 90.50(13) . 2_766 ?
O11 Mn8 O23 157.42(12) . . ?
O4 Mn8 O23 89.16(12) . . ?
O9 Mn8 O23 84.70(11) 2_766 . ?
O11 Mn8 O27 92.37(11) . . ?
O4 Mn8 O27 108.05(13) . . ?
O9 Mn8 O27 143.54(11) 2_766 . ?
O23 Mn8 O27 65.09(11) . . ?
O11 Mn8 P4 125.14(9) . . ?
O4 Mn8 P4 101.58(10) . . ?
O9 Mn8 P4 114.02(9) 2_766 . ?
O23 Mn8 P4 32.27(8) . . ?
O27 Mn8 P4 32.90(8) . . ?
O11 Mn8 Mn1 160.26(9) . . ?
O4 Mn8 Mn1 79.47(9) . . ?
O9 Mn8 Mn1 44.98(8) 2_766 . ?
O23 Mn8 Mn1 41.71(8) . . ?
O27 Mn8 Mn1 106.64(8) . . ?
P4 Mn8 Mn1 73.75(3) . . ?
O34 Mn9 O17 100.79(13) . . ?
O34 Mn9 O29 87.80(12) . . ?
O17 Mn9 O29 171.25(13) . . ?
O34 Mn9 O18 174.30(13) . . ?
O17 Mn9 O18 84.55(13) . . ?
O29 Mn9 O18 86.81(12) . . ?
O34 Mn9 O38 95.41(12) . . ?
O17 Mn9 O38 86.11(13) . . ?
O29 Mn9 O38 91.50(12) . . ?
O18 Mn9 O38 82.87(12) . . ?
O34 Mn9 O21 96.66(11) . . ?
O17 Mn9 O21 102.38(12) . . ?
O29 Mn9 O21 78.00(11) . . ?
O18 Mn9 O21 84.04(11) . . ?
O38 Mn9 O21 163.65(12) . . ?
O4W Mn10 O28 93.56(14) . . ?
O4W Mn10 O36 137.73(13) . . ?
O28 Mn10 O36 124.92(12) . . ?
O4W Mn10 O1M 85.43(13) . . ?
O28 Mn10 O1M 92.06(12) . . ?
O36 Mn10 O1M 107.48(12) . . ?
O4W Mn10 O33 75.64(11) . . ?
O28 Mn10 O33 112.74(11) . . ?
O36 Mn10 O33 73.67(10) . . ?
O1M Mn10 O33 149.32(11) . . ?
Mn3 Cl1 Mn6 101.65(4) . . ?
O34 P1 O8 112.14(17) . . ?
O34 P1 O36 108.10(17) . . ?
O8 P1 O36 109.92(16) . . ?
O34 P1 C56 110.5(2) . . ?
O8 P1 C56 109.08(19) . . ?
O36 P1 C56 106.96(18) . . ?
O13 P2 O31 114.32(17) . . ?
O13 P2 O35 112.59(16) . . ?
O31 P2 O35 103.43(16) . . ?
O13 P2 C18 108.2(2) . . ?
O31 P2 C18 109.96(19) . . ?
O35 P2 C18 108.17(19) . . ?
O13 P2 Mn2 125.54(12) . . ?
O31 P2 Mn2 51.25(11) . . ?
O35 P2 Mn2 52.45(11) . . ?
C18 P2 Mn2 126.26(16) . . ?
O32 P3 O21 111.20(17) . . ?
O32 P3 O11 105.57(16) . . ?
O21 P3 O11 110.67(16) . . ?
O32 P3 C23 111.92(19) . . ?
O21 P3 C23 108.56(19) . . ?
O11 P3 C23 108.88(19) . . ?
O32 P3 Mn6 57.65(11) . . ?
O21 P3 Mn6 111.67(12) . . ?
O11 P3 Mn6 50.66(11) . . ?
C23 P3 Mn6 139.34(16) . . ?
O16 P4 O23 113.34(17) . . ?
O16 P4 O27 111.19(17) . . ?
O23 P4 O27 104.69(16) . . ?
O16 P4 C13 109.25(19) . . ?
O23 P4 C13 109.2(2) . . ?
O27 P4 C13 108.98(19) . . ?
O16 P4 Mn8 124.94(12) . . ?
O23 P4 Mn8 51.68(11) . . ?
O27 P4 Mn8 53.16(11) . . ?
C13 P4 Mn8 125.81(16) . . ?
O24 P5 O9 110.22(17) . . ?
O24 P5 O33 109.82(17) . . ?
O9 P5 O33 111.04(17) . . ?
O24 P5 C58 107.69(19) . . ?
O9 P5 C58 109.3(2) . . ?
O33 P5 C58 108.7(2) . . ?
O28 P6 O29 114.55(18) . . ?
O28 P6 O26 112.86(17) . . ?
O29 P6 O26 103.46(17) . . ?
O28 P6 C50 108.1(2) . . ?
O29 P6 C50 108.2(2) . . ?
O26 P6 C50 109.5(2) . . ?
O28 P6 Mn7 128.18(13) . . ?
O29 P6 Mn7 51.48(12) . . ?
O26 P6 Mn7 52.05(12) . . ?
C50 P6 Mn7 123.74(19) . . ?
Mn10 O1M Mn6 128.87(15) . . ?
C34 O1 Mn4 132.1(3) . . ?
C44 O2 Mn3 130.3(3) . . ?
C17 O3 Mn1 131.2(3) . . ?
C17 O4 Mn8 130.3(3) . . ?
C6 O5 Mn3 130.1(3) . . ?
C6 O5 Mn5 129.1(3) . . ?
Mn3 O5 Mn5 94.48(11) . . ?
P1 O8 Mn3 130.04(16) . . ?
P1 O8 Mn5 128.93(17) . . ?
Mn3 O8 Mn5 98.67(12) . . ?
P5 O9 Mn8 121.92(17) . 2_766 ?
P5 O9 Mn1 142.39(19) . 2_766 ?
Mn8 O9 Mn1 93.11(12) 2_766 2_766 ?
C44 O10 Mn5 133.6(3) . . ?
P3 O11 Mn8 141.50(18) . . ?
P3 O11 Mn6 97.34(14) . . ?
Mn8 O11 Mn6 116.04(13) . . ?
C55 O12 Mn5 129.3(3) . . ?
P2 O13 Mn4 144.11(19) . 2_766 ?
C39 O14 Mn1 130.6(3) . . ?
C36 O15 Mn5 148.3(3) . . ?
P4 O16 Mn4 123.86(16) . . ?
C36 O17 Mn9 143.8(3) . . ?
C57 O18 Mn9 138.1(3) . . ?
C6 O20 Mn6 123.1(3) . . ?
P3 O21 Mn7 131.98(17) . . ?
P3 O21 Mn9 131.74(17) . . ?
Mn7 O21 Mn9 94.97(11) . . ?
C57 O22 Mn7 124.6(3) . . ?
P4 O23 Mn1 167.11(18) . . ?
P4 O23 Mn8 96.04(14) . . ?
Mn1 O23 Mn8 93.59(11) . . ?
P5 O24 Mn6 153.38(18) . 2_766 ?
C38 O25 Mn2 130.8(3) . . ?
P6 O26 Mn4 139.96(18) . . ?
P6 O26 Mn7 94.76(14) . . ?
Mn4 O26 Mn7 117.72(14) . . ?
P4 O27 Mn7 131.48(18) . . ?
P4 O27 Mn8 93.94(14) . . ?
Mn7 O27 Mn8 120.66(13) . . ?
P6 O28 Mn10 133.83(19) . . ?
P6 O29 Mn9 160.5(2) . . ?
P6 O29 Mn7 95.90(15) . . ?
Mn9 O29 Mn7 96.71(12) . . ?
C38 O30 Mn1 140.5(3) . 2_766 ?
P2 O31 Mn1 153.49(18) . 2_766 ?
P2 O31 Mn2 96.00(14) . . ?
Mn1 O31 Mn2 109.52(13) 2_766 . ?
P3 O32 Mn5 153.28(19) . . ?
P3 O32 Mn6 90.60(13) . . ?
Mn5 O32 Mn6 115.65(12) . . ?
P5 O33 Mn2 130.17(18) . . ?
P5 O33 Mn10 134.44(17) . . ?
Mn2 O33 Mn10 93.80(11) . . ?
P1 O34 Mn9 159.4(2) . . ?
P2 O35 Mn3 131.37(17) . . ?
P2 O35 Mn2 94.59(14) . . ?
Mn3 O35 Mn2 121.34(13) . . ?
P1 O36 Mn10 115.41(15) . . ?
P1 O36 Mn2 136.95(17) . . ?
Mn10 O36 Mn2 106.29(12) . . ?
C70 O38 Mn9 130.9(3) . . ?
C39 C3 C8 115.6(10) . . ?
C39 C3 C63 116.6(10) . . ?
C8 C3 C63 104.9(9) . . ?
C39 C3 C66 112.3(11) . . ?
C8 C3 C66 103.2(9) . . ?
C63 C3 C66 102.6(9) . . ?
C66A C3A C8A 115.3(9) . . ?
C66A C3A C63A 109.0(9) . . ?
C8A C3A C63A 110.6(9) . . ?
C66A C3A C39 107.3(6) . . ?
C8A C3A C39 104.9(7) . . ?
C63A C3A C39 109.5(6) . . ?
O20 C6 O5 123.2(4) . . ?
O20 C6 C9 117.1(4) . . ?
O5 C6 C9 119.6(4) . . ?
C31 C9 C19 110.3(5) . . ?
C31 C9 C26 110.3(5) . . ?
C19 C9 C26 109.9(5) . . ?
C31 C9 C6 108.7(4) . . ?
C19 C9 C6 110.6(4) . . ?
C26 C9 C6 107.1(4) . . ?
C49 C13 C51 111.0(4) . . ?
C49 C13 C40 108.4(5) . . ?
C51 C13 C40 110.9(5) . . ?
C49 C13 P4 108.4(3) . . ?
C51 C13 P4 109.5(3) . . ?
C40 C13 P4 108.6(3) . . ?
O4 C17 O3 124.2(4) . . ?
O4 C17 C33 116.6(4) . . ?
O3 C17 C33 119.2(4) . . ?
C7 C18 C15 109.8(4) . . ?
C7 C18 C5 110.8(4) . . ?
C15 C18 C5 108.7(4) . . ?
C7 C18 P2 109.0(3) . . ?
C15 C18 P2 108.9(3) . . ?
C5 C18 P2 109.5(3) . . ?
C37 C20 C55 110.3(5) . . ?
C37 C20 C25 108.8(7) . . ?
C55 C20 C25 110.8(5) . . ?
C37 C20 C14 109.8(7) . . ?
C55 C20 C14 106.7(6) . . ?
C25 C20 C14 110.4(6) . . ?
C28 C22 C2 112.0(6) . . ?
C28 C22 C12 109.9(6) . . ?
C2 C22 C12 109.4(6) . . ?
C28 C22 C38 106.0(5) . . ?
C2 C22 C38 110.2(4) . . ?
C12 C22 C38 109.3(4) . . ?
C41 C23 C24 109.3(4) . . ?
C41 C23 C4 110.5(4) . . ?
C24 C23 C4 109.7(4) . . ?
C41 C23 P3 109.4(3) . . ?
C24 C23 P3 109.9(3) . . ?
C4 C23 P3 108.1(3) . . ?
C46 C33 C17 115.7(7) . . ?
C60A C33 C17 112.5(7) . . ?
C60A C33 C46A 111.1(10) . . ?
C17 C33 C46A 106.6(6) . . ?
C46 C33 C64 110.2(10) . . ?
C17 C33 C64 106.5(7) . . ?
C60A C33 C64A 111.8(9) . . ?
C17 C33 C64A 105.6(6) . . ?
C46A C33 C64A 109.0(8) . . ?
C46 C33 C60 109.5(9) . . ?
C17 C33 C60 107.8(7) . . ?
C64 C33 C60 106.6(8) . . ?
O1 C34 O6 123.8(4) . . ?
O1 C34 C42 121.2(4) . . ?
O6 C34 C42 114.9(4) . . ?
O17 C36 O15 126.6(4) . . ?
O17 C36 C53 117.3(4) . . ?
O15 C36 C53 116.1(4) . . ?
O30 C38 O25 124.7(4) . . ?
O30 C38 C22 118.0(4) . . ?
O25 C38 C22 117.3(4) . . ?
O14 C39 O19 123.8(4) . . ?
O14 C39 C3 121.2(6) . . ?
O19 C39 C3 114.6(6) . . ?
O14 C39 C3A 124.0(5) . . ?
O19 C39 C3A 112.2(5) . . ?
C62A C42 C59A 116.2(9) . . ?
C62A C42 C34 109.2(7) . . ?
C59A C42 C34 111.5(6) . . ?
C68 C42 C34 110.7(8) . . ?
C68 C42 C62 114.7(10) . . ?
C34 C42 C62 110.3(8) . . ?
C68 C42 C59 109.2(10) . . ?
C34 C42 C59 104.1(7) . . ?
C62 C42 C59 107.2(9) . . ?
C62A C42 C68A 107.9(8) . . ?
C59A C42 C68A 106.0(8) . . ?
C34 C42 C68A 105.3(6) . . ?
C32 C43 C16 110.1(7) . . ?
C32 C43 C57 111.3(5) . . ?
C16 C43 C57 109.3(5) . . ?
C32 C43 C27 110.1(6) . . ?
C16 C43 C27 110.2(7) . . ?
C57 C43 C27 105.7(6) . . ?
O2 C44 O10 124.1(4) . . ?
O2 C44 C54 112.1(6) . . ?
O10 C44 C54 123.8(6) . . ?
O2 C44 C54A 122.2(6) . . ?
O10 C44 C54A 113.7(6) . . ?
C35 C50 C10 109.2(5) . . ?
C35 C50 C30 111.7(6) . . ?
C10 C50 C30 109.5(5) . . ?
C35 C50 P6 108.5(4) . . ?
C10 C50 P6 109.9(4) . . ?
C30 C50 P6 108.0(4) . . ?
C65A C53 C67A 119.2(9) . . ?
C67 C53 C69 116.5(9) . . ?
C67 C53 C36 110.3(6) . . ?
C65A C53 C36 111.5(6) . . ?
C67A C53 C36 108.1(6) . . ?
C69 C53 C36 108.7(6) . . ?
C67 C53 C65 109.7(8) . . ?
C69 C53 C65 103.3(8) . . ?
C36 C53 C65 107.9(5) . . ?
C65A C53 C69A 106.8(8) . . ?
C67A C53 C69A 104.8(8) . . ?
C36 C53 C69A 105.4(5) . . ?
C44 C54 C1 109.0(9) . . ?
C44 C54 C52 111.0(8) . . ?
C1 C54 C52 109.2(10) . . ?
C44 C54 C61 109.0(8) . . ?
C1 C54 C61 109.5(9) . . ?
C52 C54 C61 109.3(9) . . ?
C1A C54A C44 108.6(9) . . ?
C1A C54A C61A 109.9(10) . . ?
C44 C54A C61A 107.0(8) . . ?
C1A C54A C52A 110.4(10) . . ?
C44 C54A C52A 109.1(8) . . ?
C61A C54A C52A 111.8(11) . . ?
O12 C55 O7 122.9(5) . . ?
O12 C55 C20 122.9(5) . . ?
O7 C55 C20 114.0(4) . . ?
C45 C56 C11 109.0(4) . . ?
C45 C56 C29 110.7(4) . . ?
C11 C56 C29 109.4(4) . . ?
C45 C56 P1 110.7(3) . . ?
C11 C56 P1 108.8(3) . . ?
C29 C56 P1 108.3(3) . . ?
O22 C57 O18 123.6(4) . . ?
O22 C57 C43 117.6(5) . . ?
O18 C57 C43 118.8(4) . . ?
C48 C58 C47 109.6(4) . . ?
C48 C58 C21 110.9(5) . . ?
C47 C58 C21 109.1(4) . . ?
C48 C58 P5 108.8(3) . . ?
C47 C58 P5 108.7(4) . . ?
C21 C58 P5 109.8(3) . . ?
O38 C70 O37 122.8(5) . . ?
O38 C70 C71 123.8(5) . . ?
O37 C70 C71 113.3(4) . . ?
C74 C71 C72 110.6(7) . . ?
C74 C71 C70 109.3(6) . . ?
C72 C71 C70 108.4(6) . . ?
C74 C71 C73 109.7(7) . . ?
C72 C71 C73 109.1(7) . . ?
C70 C71 C73 109.8(5) . . ?
C3S C2S C1S 115.6(18) . . ?
C2S C3S C4S 116.2(18) . . ?
C5S C4S C3S 116.3(19) . . ?
C4S C5S C6S 119(2) . . ?
C5S C6S C7S 107.2(16) . . ?
C10S C9S C8S 110.6(18) . . ?
C11S C10S C9S 128(2) . . ?
C10S C11S C12S 112.3(17) . . ?
C13S C12S C11S 116.2(18) . . ?
C12S C13S C14S 112.6(19) . . ?
C15S O1S C16S 175(2) . . ?
C15S O1S O2S 118.8(19) . . ?
C16S O1S O2S 61.5(10) . . ?
O1S O2S C16S 59.2(13) . . ?
O1S C16S O2S 59.3(12) . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4




data_comp_3

_database_code_depnum_ccdc_archive 'CCDC 975925'
#TrackingRef 'comp_3.cif'

_vrf_PLAT_DIFMX01                
;
PROBLEMS: 
	The maximum difference density is > 0.1*ZMAX*1.00
	_refine_diff_density_max given = 3.108
	Test value = 2.500	
RESPONSE: 
	Widely disorder of organic ligands; bad quality of 
	the crystal; see _refine_special_details
;

_vrf_PLAT_026                    
;
PROBLEMS: 
	Ratio Observed / Unique Reflections too Low .... 36 %
RESPONSE: 
	bad quality of the crystal
;

_vrf_PLAT_097                    
;
PROBLEMS: 
	Large Reported Max. (Positive) Residual Density 3.11 eA-3
RESPONSE: 
	Widely disorder of organic ligands; see 
	_refine_special_details
;

_vrf_PLAT_220                    
;
PROBLEMS: 
	Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.8 Ratio
	Large Non-Solvent O Ueq(max)/Ueq(min) ... 6.0 Ratio
RESPONSE: 
	Disorder of organic ligands; see _refine_special_details
;

_vrf_PLAT_420                    
;
PROBLEMS: 
	Without Acceptor *O4 - *H4D ... Please Check
	Without Acceptor *O10A - *H10H ... Please Check
RESPONSE:   
	D-H      d(D-H)   d(H..A)  <DHA   d(D..A)   A
	O4_a-H4D_a  0.84  1.70   173.8  2.538    O18_a 
        O10A_b-H10H_b  0.84  1.80  167.0  2.620  O16A_b 
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H156 Mn4 O36 P4'
_chemical_formula_sum            'C76 H156 Mn4 O36 P4'
_chemical_formula_weight         1989.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.413(17)
_cell_length_b                   17.073(11)
_cell_length_c                   26.290(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.213(10)
_cell_angle_gamma                90
_cell_volume                     11688(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    184(2)
_cell_measurement_reflns_used    2104
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.65

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      184(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41298
_diffrn_reflns_av_unetI/netI     0.1557
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11482
_reflns_number_gt                4132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
shel .81 25
isor .05 .10 c22 c23
isor .01 .02 c3
rigu .001 .002 c1 c2 c2 c3 c2 c4 c2 c5
rigu .004 .008 c11 c12 c12 c13 c12 c14 c12 c15
rigu .004 .008 c6 c7 c7 c8 c7 c9 c7 c10
rigu .003 .006 c16 c17 c17 c18 c17 c19 c17 c20
rigu .003 .006 c21 c22 c22 c23 c22 c24 c22 c25
rigu .004 .008 c26 c27 c27 c28 c27 c29 c27 c30
rigu .008 .016 c31 c32 c31 c33 c31 c34
rigu .008 .016  c35 c36 c35 c37 c35 c38
rigu .004 .008 c23 c23a
rigu .003 .006 c3 c2a c3 c4a c3 c5a
rigu .003 .006  c1a c2a c2a c3a c2a c4a c2a c5a
rigu .002 .004  c11a c12a c12a c13a c12a c14a c12a c15a
rigu .006 .012  c6a c7a c7a c8a c7a c9a c7a c10a
rigu .001 .002  c16a c17a c17a c18a c17a c19a c17a c20a
rigu .002 .004  c21a c22a c22a c23a c22a c24a c22a c25a
rigu .004 .008  c26a c27a c27a c28a c27a c29a c27a c30a
rigu .008 .016  c31 c32a c31 c33a c31 c34a
rigu .005 .010  c35 c36a c35 c37a c35 c38a
rigu .007 .014  c16 c16a
rigu .007 .014  c11 c11a
rigu .008 .016 c1 o1 c1 o2 c6 o3 c6 o4 c16 o7  c11 o5
rigu .006 .012 c16 o8
rigu .004 .008  c11 o6
rigu .008 .016 c26 o11
rigu .004 .008 c26 o12
rigu .003 .006 c21 o10
rigu .008 .016 c1a o1a  c6a o3a c11a o5a
rigu .004 .008 c1a o2a c6a o4a c21a o10a c11a o6a c16a o8a
rigu .008 .016 c16a o7a c21a o9a c26a o11a
isor .01 .02 o8a
isor .01 .02 o6a
isor .01 .02 o6
isor .03 .06 o4a
isor .05 .10 o9
rigu .006 .012 c26a o12a
rigu .008 .016 p1 o13 p1 o14 p2 o16 p2 o17 p2 o18
rigu .008 .016 p1 o13a p1 o14a p1 o15a p2 o16a p2 o17a p2 o18a
isor .02 .04 o15
rigu .008 .016 mn2 o11a
rigu .008 .016 mn1 o3a
flat .02 o1 o2 c1 c2
flat .02 o3 o4 c6 c7
flat .02 o5 o6 c11 c12
flat .02 o7 o8 c16 c17
flat .02 o9 o10 c21 c22
flat .02 o11 o12 c26 c27
flat .02 o1a o2a c1a c2a
flat .02 o3a o4a c6a c7a
flat .02 o5a o6a c11a c12a
flat .02 o7a o8a c16a c17a
flat .02 o9a o10a c21a c22a
flat .02 o11a o12a c26a c27a
dfix 1.18 .01 c1 o1
dfix 1.26 .01 c1 o2
dfix 2.15 .02 o1 o2
dfix 2.14 .02 o1 c2
dfix 2.35 .02 o2 c2
dfix 1.54 .01 c1 c2
DFIX 1.54 .01 C2 C3
DFIX 1.54 .01 C2 C4
DFIX 1.54 .01 C2 C5
DFIX 2.54 .01 C1 C3
DFIX 2.54 .01 C1 C4
DFIX 2.54 .01 C1 C5
DFIX 2.54 .01 C3 C4
DFIX 2.54 .01 C3 C5
DFIX 2.54 .01 C4 C5
dfix 1.18 .01 c1a o1a
dfix 1.26 .01 c1a o2a
dfix 2.15 .02 o1a o2a
dfix 2.14 .02 o1a c2a
dfix 2.35 .02 o2a c2a
dfix 1.54 .01 c1a c2a
DFIX 1.54 .01 C2a C3a
DFIX 1.54 .01 C2a C4a
DFIX 1.54 .01 C2a C5a
DFIX 2.54 .01 C1a C3a
DFIX 2.54 .01 C1a C4a
DFIX 2.54 .01 C1a C5a
DFIX 2.54 .01 C3a C4a
DFIX 2.54 .01 C3a C5a
DFIX 2.54 .01 C4a C5a
dfix 1.18 .01 c6 o3
dfix 1.26 .01 c6 o4
dfix 2.15 .02 o3 o4
dfix 2.14 .02 o3 c7
dfix 2.35 .02 o4 c7
dfix 1.54 .01 c6 c7
DFIX 1.54 .01 C7 C8
DFIX 1.54 .01 C7 C9
DFIX 1.54 .01 C7 C10
DFIX 2.54 .01 C6 C8
DFIX 2.54 .01 C6 C9
DFIX 2.54 .01 C6 C10
DFIX 2.54 .01 C8 C9
DFIX 2.54 .01 C8 C10
DFIX 2.54 .01 C9 C10
dfix 1.18 .01 c6a o3a
dfix 1.26 .01 c6a o4a
dfix 2.15 .02 o3a o4a
dfix 2.14 .02 o3a c7a
dfix 2.35 .02 o4a c7a
dfix 1.54 .01 c6a c7a
DFIX 1.54 .01 C7a C8a
DFIX 1.54 .01 C7a C9a
DFIX 1.54 .01 C7a C10a
DFIX 2.54 .01 C6A C8A
DFIX 2.54 .01 C6A C9A
DFIX 2.54 .01 C6A C10A
DFIX 2.54 .01 C8A C9A
DFIX 2.54 .01 C8A C10A
DFIX 2.54 .01 C9A C10A
dfix 1.18 .01 c11 o5
dfix 1.26 .01 c11 o6
dfix 2.15 .02 o5 o6
dfix 2.14 .02 o5 c12
dfix 2.35 .02 o6 c12
dfix 1.54 .01 c11 c12
DFIX 1.54 .01 C12 C13
DFIX 1.54 .01 C12 C14
DFIX 1.54 .01 C12 C15
DFIX 2.54 .01 C11 C13
DFIX 2.54 .01 C11 C14
DFIX 2.54 .01 C11 C15
DFIX 2.54 .01 C13 C14
DFIX 2.54 .01 C13 C15
DFIX 2.54 .01 C14 C15
dfix 1.18 .01 c11a o5a
dfix 1.26 .01 c11a o6a
dfix 2.15 .02 o5a o6a
dfix 2.14 .02 o5a c12a
dfix 2.35 .02 o6a c12a
dfix 1.54 .01 c11a c12a
DFIX 1.54 .01 C12a C13a
DFIX 1.54 .01 C12a C14a
DFIX 1.54 .01 C12a C15a
DFIX 2.54 .01 C11a C13a
DFIX 2.54 .01 C11a C14a
DFIX 2.54 .01 C11a C15a
DFIX 2.54 .01 C13a C14a
DFIX 2.54 .01 C13a C15a
DFIX 2.54 .01 C14a C15a
dfix 1.18 .01 c16 o7
dfix 1.26 .01 c16 o8
dfix 2.15 .02 o7 o8
dfix 2.14 .02 o7 c17
dfix 2.35 .02 o8 c17
dfix 1.54 .01 c16 c17
DFIX 1.54 .01 C17 C18
DFIX 1.54 .01 C17 C19
DFIX 1.54 .01 C17 C20
DFIX 2.54 .01 C16 C18
DFIX 2.54 .01 C16 C19
DFIX 2.54 .01 C16 C20
DFIX 2.54 .01 C18 C19
DFIX 2.54 .01 C18 C20
DFIX 2.54 .01 C19 C20
dfix 1.18 .01 c16a o7a
dfix 1.26 .01 c16a o8a
dfix 2.15 .02 o7a o8a
dfix 2.14 .02 o7a c17a
dfix 2.35 .02 o8a c17a
dfix 1.54 .01 c16a c17a
DFIX 1.54 .01 C17a C18a
DFIX 1.54 .01 C17a C19a
DFIX 1.54 .01 C17a C20a
DFIX 2.54 .01 C16a C18a
DFIX 2.54 .01 C16a C19a
DFIX 2.54 .01 C16a C20a
DFIX 2.54 .01 C18a C19a
DFIX 2.54 .01 C18a C20a
DFIX 2.54 .01 C19a C20a
dfix 1.18 .01 c21 o9
dfix 1.26 .01 c21 o10
dfix 2.15 .02 o9 o10
dfix 2.14 .02 o9 c22
dfix 2.35 .02 o10 c22
dfix 1.54 .01 c21 c22
DFIX 1.54 .01 C22 C24
DFIX 1.54 .01 C22 C25
DFIX 2.54 .01 C21 C23
DFIX 2.54 .01 C21 C24
DFIX 2.54 .01 C21 C25
DFIX 2.54 .01 C23 C24
DFIX 2.54 .01 C23 C25
DFIX 2.54 .01 C24 C25
dfix 1.18 .01 c21a o9a
dfix 1.26 .01 c21a o10a
dfix 2.15 .02 o9a o10a
dfix 2.14 .02 o9a c22a
dfix 2.35 .02 o10a c22a
dfix 1.54 .01 c21a c22a
DFIX 1.54 .01 C22a C24a
DFIX 1.54 .01 C22a C25a
DFIX 2.54 .01 C21a C23a
DFIX 2.54 .01 C21a C24a
DFIX 2.54 .01 C21a C25a
DFIX 2.54 .01 C23a C24a
DFIX 2.54 .01 C23a C25a
DFIX 2.54 .01 C24a C25a
dfix 1.18 .01 c26 o11
dfix 1.26 .01 c26 o12
dfix 2.15 .02 o11 o12
dfix 2.14 .02 o11 c27
dfix 2.35 .02 o12 c27
dfix 1.54 .01 c26 c27
DFIX 1.54 .01 C27 C28
DFIX 1.54 .01 C27 C29
DFIX 1.54 .01 C27 C30
DFIX 2.54 .01 C26 C28
DFIX 2.54 .01 C26 C29
DFIX 2.54 .01 C26 C30
DFIX 2.54 .01 C28 C29
DFIX 2.54 .01 C28 C30
DFIX 2.54 .01 C29 C30
dfix 1.18 .01 c26a o11a
dfix 1.26 .01 c26a o12a
dfix 2.15 .02 o11a o12a
dfix 2.14 .02 o11a c27a
dfix 2.35 .02 o12a c27a
dfix 1.54 .01 c26a c27a
DFIX 1.54 .01 C27a C28a
DFIX 1.54 .01 C27a C29a
DFIX 1.54 .01 C27a C30a
DFIX 2.54 .01 C26a C28a
DFIX 2.54 .01 C26a C29a
DFIX 2.54 .01 C26a C30a
DFIX 2.54 .01 C28a C29a
DFIX 2.54 .01 C28a C30a
DFIX 2.54 .01 C29a C30a
dfix 1.83 .01 p1 c31
dfix 1.54 .01 c31 c32 c31 c33 c31 c34
dfix 1.54 .01 c31 c32a c31 c33a c31 c34a
dfix 1.83 .01 p2 c35
dfix 1.54 .01 c35 c36 c35 c37 c35 c38
dfix 1.54 .01 c35 c36a c35 c37a c35 c38a
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11482
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.2985
_refine_ls_wR_factor_gt          0.2744
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.459
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.06612(4) 0.34698(7) 0.29389(5) 0.0300(4) Uani 1 1 d . U . . .
Mn2 Mn -0.06640(4) 0.15026(7) 0.16280(5) 0.0292(4) Uani 1 1 d . U . . .
P1 P -0.06332(7) 0.14864(12) 0.29207(9) 0.0243(5) Uani 1 1 d D U . . .
P2 P -0.06364(7) 0.34778(12) 0.16594(9) 0.0247(5) Uani 1 1 d D U . . .
O1 O -0.0899(4) 0.3363(8) 0.3690(5) 0.055(4) Uani 0.5 1 d D U P A 1
O2 O -0.0136(4) 0.3508(9) 0.4293(5) 0.081(5) Uani 0.5 1 d D U P A 1
H2A H -0.0008 0.3486 0.4041 0.121 Uiso 0.5 1 calc R U P A 1
C1 C -0.0615(5) 0.3510(6) 0.4104(5) 0.086(6) Uani 0.5 1 d D U P A 1
C2 C -0.0886(5) 0.3768(9) 0.4509(6) 0.109(5) Uani 0.5 1 d D U P A 1
C3 C -0.0570(7) 0.3459(12) 0.5069(5) 0.086(5) Uani 0.5 1 d D U P A 1
H3A H -0.0299 0.3835 0.5241 0.128 Uiso 0.5 1 calc R U P A 1
H3B H -0.0415 0.2954 0.5030 0.128 Uiso 0.5 1 calc R U P A 1
H3C H -0.0797 0.3391 0.5289 0.128 Uiso 0.5 1 calc R U P A 1
C4 C -0.0906(9) 0.4682(8) 0.4518(9) 0.123(7) Uani 0.5 1 d D U P A 1
H4A H -0.1224 0.4863 0.4253 0.184 Uiso 0.5 1 calc R U P A 1
H4B H -0.0610 0.4896 0.4431 0.184 Uiso 0.5 1 calc R U P A 1
H4C H -0.0898 0.4860 0.4875 0.184 Uiso 0.5 1 calc R U P A 1
C5 C -0.1440(5) 0.3447(15) 0.4354(9) 0.138(7) Uani 0.5 1 d D U P A 1
H5A H -0.1594 0.3463 0.3963 0.207 Uiso 0.5 1 calc R U P A 1
H5B H -0.1644 0.3768 0.4521 0.207 Uiso 0.5 1 calc R U P A 1
H5C H -0.1434 0.2904 0.4478 0.207 Uiso 0.5 1 calc R U P A 1
O3 O -0.0657(5) 0.4777(6) 0.3167(5) 0.041(4) Uani 0.5 1 d D U P A 1
O4 O -0.0653(6) 0.5294(7) 0.2411(5) 0.083(5) Uani 0.5 1 d D U P A 1
H4D H -0.0633 0.4829 0.2316 0.125 Uiso 0.5 1 calc R U P A 1
C6 C -0.0699(3) 0.5302(6) 0.2874(4) 0.034(5) Uani 0.5 1 d D U P A 1
C7 C -0.0825(5) 0.6107(6) 0.3057(6) 0.061(6) Uani 0.5 1 d D U P A 1
C8 C -0.0372(7) 0.6686(9) 0.3117(10) 0.103(9) Uani 0.5 1 d D U P A 1
H8A H -0.0066 0.6492 0.3394 0.155 Uiso 0.5 1 calc R U P A 1
H8B H -0.0464 0.7203 0.3221 0.155 Uiso 0.5 1 calc R U P A 1
H8C H -0.0300 0.6726 0.2776 0.155 Uiso 0.5 1 calc R U P A 1
C9 C -0.1317(7) 0.6429(11) 0.2624(8) 0.116(10) Uani 0.5 1 d D U P A 1
H9A H -0.1602 0.6063 0.2583 0.173 Uiso 0.5 1 calc R U P A 1
H9B H -0.1249 0.6484 0.2282 0.173 Uiso 0.5 1 calc R U P A 1
H9C H -0.1407 0.6941 0.2738 0.173 Uiso 0.5 1 calc R U P A 1
C10 C -0.0933(10) 0.6050(10) 0.3599(7) 0.109(9) Uani 0.5 1 d D U P A 1
H10A H -0.0631 0.5834 0.3870 0.163 Uiso 0.5 1 calc R U P A 1
H10B H -0.1228 0.5707 0.3561 0.163 Uiso 0.5 1 calc R U P A 1
H10C H -0.1007 0.6573 0.3710 0.163 Uiso 0.5 1 calc R U P A 1
O5 O -0.1540(5) 0.3781(7) 0.2586(7) 0.056(4) Uani 0.5 1 d D U P A 1
O6 O -0.1847(5) 0.2583(7) 0.2469(8) 0.105(6) Uani 0.5 1 d D U P A 1
H6A H -0.1538 0.2445 0.2569 0.157 Uiso 0.5 1 calc R U P A 1
C11 C -0.1874(4) 0.3315(8) 0.2508(4) 0.045(6) Uani 0.5 1 d D U P A 1
C12 C -0.2420(5) 0.3605(9) 0.2437(7) 0.097(8) Uani 0.5 1 d D U P A 1
C13 C -0.2432(8) 0.4148(14) 0.2902(9) 0.102(10) Uani 0.5 1 d D U P A 1
H13A H -0.2139 0.4509 0.2984 0.154 Uiso 0.5 1 calc R U P A 1
H13B H -0.2412 0.3832 0.3219 0.154 Uiso 0.5 1 calc R U P A 1
H13C H -0.2753 0.4448 0.2798 0.154 Uiso 0.5 1 calc R U P A 1
C14 C -0.2781(7) 0.2890(12) 0.2425(15) 0.175(14) Uani 0.5 1 d D U P A 1
H14A H -0.2687 0.2649 0.2781 0.263 Uiso 0.5 1 calc R U P A 1
H14B H -0.2745 0.2505 0.2163 0.263 Uiso 0.5 1 calc R U P A 1
H14C H -0.3138 0.3070 0.2325 0.263 Uiso 0.5 1 calc R U P A 1
C15 C -0.2630(9) 0.404(2) 0.1891(8) 0.174(14) Uani 0.5 1 d D U P A 1
H15A H -0.2397 0.4473 0.1878 0.260 Uiso 0.5 1 calc R U P A 1
H15B H -0.2972 0.4255 0.1855 0.260 Uiso 0.5 1 calc R U P A 1
H15C H -0.2654 0.3677 0.1597 0.260 Uiso 0.5 1 calc R U P A 1
O7 O -0.0651(5) 0.0198(6) 0.1413(5) 0.046(4) Uani 0.5 1 d D U P B 1
O8 O -0.0656(7) -0.0339(7) 0.2147(4) 0.088(6) Uani 0.5 1 d D U P B 1
H8D H -0.0636 0.0126 0.2257 0.133 Uiso 0.5 1 calc R U P B 1
C16 C -0.0699(3) -0.0343(6) 0.1656(4) 0.025(4) Uani 0.5 1 d D U P B 1
C17 C -0.0832(5) -0.1140(6) 0.1390(5) 0.057(5) Uani 0.5 1 d D U P B 1
C18 C -0.1034(8) -0.1065(9) 0.0769(4) 0.086(7) Uani 0.5 1 d D U P B 1
H18A H -0.0761 -0.0857 0.0640 0.128 Uiso 0.5 1 calc R U P B 1
H18B H -0.1330 -0.0710 0.0666 0.128 Uiso 0.5 1 calc R U P B 1
H18C H -0.1139 -0.1582 0.0610 0.128 Uiso 0.5 1 calc R U P B 1
C19 C -0.0360(6) -0.1698(9) 0.1551(8) 0.089(7) Uani 0.5 1 d D U P B 1
H19A H -0.0079 -0.1463 0.1448 0.133 Uiso 0.5 1 calc R U P B 1
H19B H -0.0455 -0.2201 0.1368 0.133 Uiso 0.5 1 calc R U P B 1
H19C H -0.0250 -0.1781 0.1939 0.133 Uiso 0.5 1 calc R U P B 1
C20 C -0.1269(7) -0.1514(9) 0.1581(9) 0.095(8) Uani 0.5 1 d D U P B 1
H20A H -0.1578 -0.1186 0.1462 0.142 Uiso 0.5 1 calc R U P B 1
H20B H -0.1154 -0.1549 0.1973 0.142 Uiso 0.5 1 calc R U P B 1
H20C H -0.1349 -0.2040 0.1428 0.142 Uiso 0.5 1 calc R U P B 1
O9 O -0.0865(4) 0.1609(8) 0.0709(5) 0.049(4) Uani 0.5 1 d D U P B 1
O10 O -0.0094(4) 0.1587(11) 0.0634(5) 0.115(8) Uani 0.5 1 d D U P B 1
H10G H 0.0006 0.1589 0.0970 0.172 Uiso 0.5 1 calc R U P B 1
C21 C -0.0578(4) 0.1553(5) 0.0464(4) 0.029(4) Uani 0.5 1 d D U P B 1
C22 C -0.0811(5) 0.1416(7) -0.0134(4) 0.043(4) Uani 0.5 1 d D U P B 1
C23 C -0.0331(6) 0.1093(13) -0.0336(7) 0.091(8) Uani 0.5 1 d D U P B 1
H23A H -0.0066 0.1500 -0.0275 0.137 Uiso 0.5 1 calc R U P B 1
H23B H -0.0460 0.0969 -0.0719 0.137 Uiso 0.5 1 calc R U P B 1
H23C H -0.0183 0.0622 -0.0134 0.137 Uiso 0.5 1 calc R U P B 1
C24 C -0.1006(8) 0.2165(9) -0.0448(6) 0.101(8) Uani 0.5 1 d D U P B 1
H24A H -0.1300 0.2368 -0.0351 0.152 Uiso 0.5 1 calc R U P B 1
H24B H -0.1112 0.2052 -0.0832 0.152 Uiso 0.5 1 calc R U P B 1
H24C H -0.0731 0.2557 -0.0361 0.152 Uiso 0.5 1 calc R U P B 1
C25 C -0.1210(7) 0.0759(10) -0.0265(6) 0.074(7) Uani 0.5 1 d D U P B 1
H25A H -0.1492 0.0895 -0.0127 0.112 Uiso 0.5 1 calc R U P B 1
H25B H -0.1049 0.0270 -0.0098 0.112 Uiso 0.5 1 calc R U P B 1
H25C H -0.1344 0.0689 -0.0654 0.112 Uiso 0.5 1 calc R U P B 1
O11 O -0.1514(4) 0.1208(7) 0.1400(5) 0.040(3) Uani 0.5 1 d D U P B 1
O12 O -0.1862(4) 0.2348(6) 0.1177(7) 0.099(7) Uani 0.5 1 d D U P B 1
H12A H -0.1560 0.2513 0.1311 0.149 Uiso 0.5 1 calc R U P B 1
C26 C -0.1863(4) 0.1618(7) 0.1194(4) 0.030(4) Uani 0.5 1 d D U P B 1
C27 C -0.2381(5) 0.1230(8) 0.0909(6) 0.086(8) Uani 0.5 1 d D U P B 1
C28 C -0.2353(8) 0.0838(16) 0.0382(8) 0.119(10) Uani 0.5 1 d D U P B 1
H28A H -0.2094 0.0421 0.0471 0.178 Uiso 0.5 1 calc R U P B 1
H28B H -0.2258 0.1231 0.0158 0.178 Uiso 0.5 1 calc R U P B 1
H28C H -0.2688 0.0614 0.0187 0.178 Uiso 0.5 1 calc R U P B 1
C29 C -0.2516(8) 0.0598(14) 0.1265(10) 0.188(15) Uani 0.5 1 d D U P B 1
H29A H -0.2228 0.0232 0.1393 0.283 Uiso 0.5 1 calc R U P B 1
H29B H -0.2823 0.0312 0.1056 0.283 Uiso 0.5 1 calc R U P B 1
H29C H -0.2582 0.0850 0.1572 0.283 Uiso 0.5 1 calc R U P B 1
C30 C -0.2812(5) 0.1862(10) 0.0758(11) 0.110(9) Uani 0.5 1 d D U P B 1
H30A H -0.2784 0.2193 0.1070 0.165 Uiso 0.5 1 calc R U P B 1
H30B H -0.3148 0.1604 0.0644 0.165 Uiso 0.5 1 calc R U P B 1
H30C H -0.2774 0.2186 0.0465 0.165 Uiso 0.5 1 calc R U P B 1
O13 O -0.0127(4) 0.1604(6) 0.3346(4) 0.025(2) Uani 0.5 1 d . U P A 1
O14 O -0.0906(3) 0.2281(5) 0.2770(4) 0.022(2) Uani 0.5 1 d . U P A 1
O15 O -0.0575(4) 0.1101(6) 0.2409(4) 0.022(2) Uani 0.5 1 d . U P A 1
O16 O -0.0911(4) 0.2711(5) 0.1614(4) 0.021(2) Uani 0.5 1 d . U P A 1
O17 O -0.0118(3) 0.3412(5) 0.1563(4) 0.021(2) Uani 0.5 1 d . U P A 1
O18 O -0.0588(4) 0.3858(6) 0.2192(4) 0.023(2) Uani 0.5 1 d . U P A 1
C32 C -0.1154(9) 0.1291(11) 0.3647(8) 0.069(7) Uani 0.5 1 d D U P C 1
H32A H -0.1361 0.0953 0.3799 0.104 Uiso 0.5 1 calc R U P C 1
H32B H -0.1347 0.1768 0.3504 0.104 Uiso 0.5 1 calc R U P C 1
H32C H -0.0835 0.1431 0.3926 0.104 Uiso 0.5 1 calc R U P C 1
C33 C -0.0762(6) 0.0066(8) 0.3378(8) 0.046(5) Uani 0.5 1 d D U P C 1
H33A H -0.0982 -0.0260 0.3522 0.068 Uiso 0.5 1 calc R U P C 1
H33B H -0.0433 0.0156 0.3657 0.068 Uiso 0.5 1 calc R U P C 1
H33C H -0.0701 -0.0202 0.3073 0.068 Uiso 0.5 1 calc R U P C 1
C34 C -0.1541(5) 0.0699(12) 0.2743(7) 0.061(6) Uani 0.5 1 d D U P C 1
H34A H -0.1759 0.0359 0.2881 0.092 Uiso 0.5 1 calc R U P C 1
H34B H -0.1471 0.0443 0.2440 0.092 Uiso 0.5 1 calc R U P C 1
H34C H -0.1717 0.1198 0.2626 0.092 Uiso 0.5 1 calc R U P C 1
C36 C -0.0774(6) 0.4923(7) 0.1135(7) 0.032(4) Uani 0.5 1 d D U P D 1
H36A H -0.0999 0.5249 0.0851 0.048 Uiso 0.5 1 calc R U P D 1
H36B H -0.0445 0.4850 0.1069 0.048 Uiso 0.5 1 calc R U P D 1
H36C H -0.0717 0.5182 0.1482 0.048 Uiso 0.5 1 calc R U P D 1
C37 C -0.1541(5) 0.4290(12) 0.1245(8) 0.057(5) Uani 0.5 1 d D U P D 1
H37A H -0.1752 0.4632 0.0961 0.086 Uiso 0.5 1 calc R U P D 1
H37B H -0.1472 0.4553 0.1592 0.086 Uiso 0.5 1 calc R U P D 1
H37C H -0.1726 0.3799 0.1249 0.086 Uiso 0.5 1 calc R U P D 1
C38 C -0.1129(7) 0.3702(10) 0.0594(5) 0.046(5) Uani 0.5 1 d D U P D 1
H38A H -0.1346 0.4037 0.0310 0.069 Uiso 0.5 1 calc R U P D 1
H38B H -0.1304 0.3202 0.0597 0.069 Uiso 0.5 1 calc R U P D 1
H38C H -0.0801 0.3608 0.0530 0.069 Uiso 0.5 1 calc R U P D 1
O1A O -0.0598(6) 0.3795(7) 0.3820(5) 0.071(5) Uani 0.5 1 d D U P A 2
O2A O -0.0663(8) 0.2610(6) 0.4108(6) 0.124(8) Uani 0.5 1 d D U P A 2
H2AA H -0.0636 0.2461 0.3814 0.186 Uiso 0.5 1 calc R U P A 2
C1A C -0.0668(3) 0.3347(6) 0.4122(4) 0.025(4) Uani 0.5 1 d D U P A 2
C2A C -0.0797(5) 0.3612(7) 0.4622(5) 0.060(5) Uani 0.5 1 d D U P A 2
C3A C -0.0337(6) 0.4016(15) 0.5028(7) 0.147(11) Uani 0.5 1 d D U P A 2
H3AA H -0.0028 0.3698 0.5079 0.220 Uiso 0.5 1 calc R U P A 2
H3AB H -0.0405 0.4074 0.5370 0.220 Uiso 0.5 1 calc R U P A 2
H3AC H -0.0286 0.4534 0.4892 0.220 Uiso 0.5 1 calc R U P A 2
C4A C -0.1267(6) 0.4174(10) 0.4449(7) 0.063(5) Uani 0.5 1 d D U P A 2
H4AA H -0.1224 0.4545 0.4182 0.095 Uiso 0.5 1 calc R U P A 2
H4AB H -0.1292 0.4461 0.4763 0.095 Uiso 0.5 1 calc R U P A 2
H4AC H -0.1582 0.3868 0.4294 0.095 Uiso 0.5 1 calc R U P A 2
C5A C -0.0954(9) 0.2871(9) 0.4886(8) 0.121(9) Uani 0.5 1 d D U P A 2
H5AA H -0.1326 0.2788 0.4736 0.181 Uiso 0.5 1 calc R U P A 2
H5AB H -0.0863 0.2950 0.5274 0.181 Uiso 0.5 1 calc R U P A 2
H5AC H -0.0773 0.2411 0.4813 0.181 Uiso 0.5 1 calc R U P A 2
O3A O -0.0891(5) 0.4783(8) 0.2832(6) 0.058(4) Uani 0.5 1 d D U P A 2
O4A O -0.0122(5) 0.5290(8) 0.3065(8) 0.122(8) Uani 0.5 1 d D U P A 2
H4AD H -0.0019 0.4825 0.3077 0.183 Uiso 0.5 1 calc R U P A 2
C6A C -0.0602(5) 0.5298(7) 0.2948(4) 0.085(10) Uani 0.5 1 d D U P A 2
C7A C -0.0832(6) 0.6113(8) 0.2965(7) 0.088(9) Uani 0.5 1 d D U P A 2
C8A C -0.0535(9) 0.6502(10) 0.3511(7) 0.100(9) Uani 0.5 1 d D U P A 2
H8AA H -0.0595 0.6202 0.3803 0.150 Uiso 0.5 1 calc R U P A 2
H8AB H -0.0658 0.7040 0.3518 0.150 Uiso 0.5 1 calc R U P A 2
H8AC H -0.0167 0.6509 0.3554 0.150 Uiso 0.5 1 calc R U P A 2
C9A C -0.0765(10) 0.6643(10) 0.2508(8) 0.127(11) Uani 0.5 1 d D U P A 2
H9AA H -0.0941 0.6404 0.2160 0.191 Uiso 0.5 1 calc R U P A 2
H9AB H -0.0398 0.6698 0.2549 0.191 Uiso 0.5 1 calc R U P A 2
H9AC H -0.0912 0.7161 0.2527 0.191 Uiso 0.5 1 calc R U P A 2
C10A C -0.1410(6) 0.6052(12) 0.2905(13) 0.159(15) Uani 0.5 1 d D U P A 2
H10D H -0.1593 0.5811 0.2559 0.239 Uiso 0.5 1 calc R U P A 2
H10E H -0.1549 0.6577 0.2922 0.239 Uiso 0.5 1 calc R U P A 2
H10F H -0.1456 0.5730 0.3195 0.239 Uiso 0.5 1 calc R U P A 2
O5A O -0.1508(4) 0.3380(10) 0.2874(5) 0.067(5) Uani 0.5 1 d D U P A 2
O6A O -0.1856(5) 0.3253(12) 0.2011(6) 0.112(6) Uani 0.5 1 d D U P A 2
H6AA H -0.1553 0.3264 0.2000 0.167 Uiso 0.5 1 calc R U P A 2
C11A C -0.1857(4) 0.3394(6) 0.2479(6) 0.082(8) Uani 0.5 1 d D U P A 2
C12A C -0.2388(5) 0.3609(10) 0.2514(6) 0.105(7) Uani 0.5 1 d D U P A 2
C13A C -0.2413(7) 0.4506(10) 0.2612(12) 0.117(9) Uani 0.5 1 d D U P A 2
H13D H -0.2198 0.4632 0.2976 0.176 Uiso 0.5 1 calc R U P A 2
H13E H -0.2769 0.4658 0.2566 0.176 Uiso 0.5 1 calc R U P A 2
H13F H -0.2289 0.4793 0.2354 0.176 Uiso 0.5 1 calc R U P A 2
C14A C -0.2513(8) 0.3149(17) 0.2962(9) 0.143(9) Uani 0.5 1 d D U P A 2
H14D H -0.2226 0.3196 0.3295 0.214 Uiso 0.5 1 calc R U P A 2
H14E H -0.2567 0.2596 0.2861 0.214 Uiso 0.5 1 calc R U P A 2
H14F H -0.2825 0.3362 0.3016 0.214 Uiso 0.5 1 calc R U P A 2
C15A C -0.2803(5) 0.3412(15) 0.1964(7) 0.098(8) Uani 0.5 1 d D U P A 2
H15D H -0.2777 0.3790 0.1693 0.146 Uiso 0.5 1 calc R U P A 2
H15E H -0.3146 0.3440 0.2003 0.146 Uiso 0.5 1 calc R U P A 2
H15F H -0.2743 0.2882 0.1852 0.146 Uiso 0.5 1 calc R U P A 2
O7A O -0.0902(5) 0.0178(7) 0.1606(6) 0.061(4) Uani 0.5 1 d D U P B 2
O8A O -0.0147(5) -0.0359(7) 0.1845(7) 0.102(6) Uani 0.5 1 d D U P B 2
H8AD H -0.0038 0.0104 0.1896 0.153 Uiso 0.5 1 calc R U P B 2
C16A C -0.0626(5) -0.0354(6) 0.1663(5) 0.101(7) Uani 0.5 1 d D U P B 2
C17A C -0.0860(5) -0.1162(7) 0.1496(7) 0.117(6) Uani 0.5 1 d D U P B 2
C18A C -0.1452(5) -0.1141(12) 0.1324(11) 0.124(7) Uani 0.5 1 d D U P B 2
H18D H -0.1563 -0.0873 0.1598 0.187 Uiso 0.5 1 calc R U P B 2
H18E H -0.1586 -0.1678 0.1280 0.187 Uiso 0.5 1 calc R U P B 2
H18F H -0.1584 -0.0860 0.0983 0.187 Uiso 0.5 1 calc R U P B 2
C19A C -0.0679(9) -0.1464(10) 0.1023(9) 0.114(7) Uani 0.5 1 d D U P B 2
H19D H -0.0783 -0.1089 0.0727 0.171 Uiso 0.5 1 calc R U P B 2
H19E H -0.0837 -0.1974 0.0902 0.171 Uiso 0.5 1 calc R U P B 2
H19F H -0.0304 -0.1517 0.1144 0.171 Uiso 0.5 1 calc R U P B 2
C20A C -0.0658(10) -0.1761(9) 0.1967(8) 0.135(7) Uani 0.5 1 d D U P B 2
H20D H -0.0765 -0.1593 0.2273 0.203 Uiso 0.5 1 calc R U P B 2
H20E H -0.0283 -0.1785 0.2074 0.203 Uiso 0.5 1 calc R U P B 2
H20F H -0.0801 -0.2281 0.1849 0.203 Uiso 0.5 1 calc R U P B 2
O9A O -0.0646(6) 0.1174(9) 0.0788(5) 0.066(5) Uani 0.5 1 d D U P B 2
O10A O -0.0659(7) 0.2348(8) 0.0427(7) 0.119(7) Uani 0.5 1 d D U P B 2
H10H H -0.0633 0.2527 0.0732 0.179 Uiso 0.5 1 calc R U P B 2
C21A C -0.0694(4) 0.1618(9) 0.0434(6) 0.077(7) Uani 0.5 1 d D U P B 2
C22A C -0.0822(8) 0.1186(10) -0.0103(6) 0.133(8) Uani 0.5 1 d D U P B 2
C23A C -0.0503(10) 0.1582(17) -0.0448(8) 0.151(10) Uani 0.5 1 d D U P B 2
H23D H -0.0619 0.2123 -0.0534 0.226 Uiso 0.5 1 calc R U P B 2
H23E H -0.0556 0.1286 -0.0780 0.226 Uiso 0.5 1 calc R U P B 2
H23F H -0.0137 0.1581 -0.0242 0.226 Uiso 0.5 1 calc R U P B 2
C24A C -0.1398(7) 0.1264(18) -0.0414(9) 0.159(11) Uani 0.5 1 d D U P B 2
H24D H -0.1600 0.0990 -0.0221 0.238 Uiso 0.5 1 calc R U P B 2
H24E H -0.1467 0.1034 -0.0771 0.238 Uiso 0.5 1 calc R U P B 2
H24F H -0.1494 0.1820 -0.0449 0.238 Uiso 0.5 1 calc R U P B 2
C25A C -0.0664(13) 0.0314(10) -0.0024(10) 0.195(12) Uani 0.5 1 d D U P B 2
H25D H -0.0824 0.0070 0.0221 0.292 Uiso 0.5 1 calc R U P B 2
H25E H -0.0290 0.0275 0.0127 0.292 Uiso 0.5 1 calc R U P B 2
H25F H -0.0778 0.0044 -0.0371 0.292 Uiso 0.5 1 calc R U P B 2
O11A O -0.1543(5) 0.1616(9) 0.1163(6) 0.061(5) Uani 0.5 1 d D U P B 2
O12A O -0.1847(4) 0.1321(10) 0.1811(5) 0.099(7) Uani 0.5 1 d D U P B 2
H12B H -0.1544 0.1391 0.2010 0.149 Uiso 0.5 1 calc R U P B 2
C26A C -0.1868(4) 0.1426(6) 0.1333(5) 0.045(6) Uani 0.5 1 d D U P B 2
C27A C -0.2398(4) 0.1273(8) 0.0920(5) 0.060(6) Uani 0.5 1 d D U P B 2
C28A C -0.2400(7) 0.0421(10) 0.0701(9) 0.098(9) Uani 0.5 1 d D U P B 2
H28D H -0.2136 0.0374 0.0523 0.146 Uiso 0.5 1 calc R U P B 2
H28E H -0.2737 0.0306 0.0444 0.146 Uiso 0.5 1 calc R U P B 2
H28F H -0.2327 0.0048 0.0999 0.146 Uiso 0.5 1 calc R U P B 2
C29A C -0.2820(5) 0.1341(15) 0.1197(7) 0.092(8) Uani 0.5 1 d D U P B 2
H29D H -0.2812 0.1867 0.1349 0.138 Uiso 0.5 1 calc R U P B 2
H29E H -0.2756 0.0951 0.1485 0.138 Uiso 0.5 1 calc R U P B 2
H29F H -0.3157 0.1247 0.0934 0.138 Uiso 0.5 1 calc R U P B 2
C30A C -0.2508(7) 0.1855(13) 0.0449(7) 0.114(10) Uani 0.5 1 d D U P B 2
H30D H -0.2241 0.1808 0.0275 0.171 Uiso 0.5 1 calc R U P B 2
H30E H -0.2510 0.2390 0.0583 0.171 Uiso 0.5 1 calc R U P B 2
H30F H -0.2843 0.1737 0.0189 0.171 Uiso 0.5 1 calc R U P B 2
O13A O -0.0101(4) 0.1129(7) 0.3043(5) 0.038(3) Uani 0.5 1 d . U P A 2
O14A O -0.0589(4) 0.2279(6) 0.3198(5) 0.038(3) Uani 0.5 1 d . U P A 2
O15A O -0.0887(4) 0.1524(7) 0.2338(4) 0.033(3) Uani 0.5 1 d . U P A 2
O16A O -0.0591(4) 0.2682(5) 0.1419(4) 0.033(3) Uani 0.5 1 d . U P A 2
O17A O -0.0125(4) 0.3853(6) 0.1875(5) 0.036(3) Uani 0.5 1 d . U P A 2
O18A O -0.0899(4) 0.3364(7) 0.2097(4) 0.036(3) Uani 0.5 1 d . U P A 2
C32A C -0.1549(5) 0.1228(12) 0.3146(9) 0.059(6) Uiso 0.5 1 d D . P C 2
H32D H -0.1749 0.0872 0.3296 0.089 Uiso 0.5 1 calc R U P C 2
H32E H -0.1736 0.1329 0.2769 0.089 Uiso 0.5 1 calc R U P C 2
H32F H -0.1494 0.1723 0.3345 0.089 Uiso 0.5 1 calc R U P C 2
C33A C -0.1103(8) 0.0035(8) 0.2924(9) 0.065(6) Uiso 0.5 1 d D . P C 2
H33D H -0.1315 -0.0290 0.3080 0.098 Uiso 0.5 1 calc R U P C 2
H33E H -0.0767 -0.0216 0.2985 0.098 Uiso 0.5 1 calc R U P C 2
H33F H -0.1273 0.0092 0.2539 0.098 Uiso 0.5 1 calc R U P C 2
C34A C -0.0737(7) 0.0654(12) 0.3788(5) 0.061(6) Uiso 0.5 1 d D . P C 2
H34D H -0.0949 0.0308 0.3928 0.091 Uiso 0.5 1 calc R U P C 2
H34E H -0.0665 0.1138 0.3999 0.091 Uiso 0.5 1 calc R U P C 2
H34F H -0.0412 0.0391 0.3812 0.091 Uiso 0.5 1 calc R U P C 2
C36A C -0.1552(5) 0.3682(10) 0.0893(8) 0.056(5) Uani 0.5 1 d D U P D 2
H36D H -0.1779 0.4007 0.0609 0.084 Uiso 0.5 1 calc R U P D 2
H36E H -0.1714 0.3589 0.1172 0.084 Uiso 0.5 1 calc R U P D 2
H36F H -0.1491 0.3180 0.0742 0.084 Uiso 0.5 1 calc R U P D 2
C37A C -0.1122(10) 0.4888(10) 0.1400(9) 0.087(8) Uani 0.5 1 d D U P D 2
H37D H -0.1338 0.5235 0.1124 0.131 Uiso 0.5 1 calc R U P D 2
H37E H -0.0792 0.5143 0.1574 0.131 Uiso 0.5 1 calc R U P D 2
H37F H -0.1294 0.4779 0.1668 0.131 Uiso 0.5 1 calc R U P D 2
C38A C -0.0782(8) 0.4307(15) 0.0711(8) 0.085(8) Uani 0.5 1 d D U P D 2
H38D H -0.1011 0.4647 0.0440 0.127 Uiso 0.5 1 calc R U P D 2
H38E H -0.0720 0.3822 0.0541 0.127 Uiso 0.5 1 calc R U P D 2
H38F H -0.0455 0.4576 0.0876 0.127 Uiso 0.5 1 calc R U P D 2
C31 C -0.1027(3) 0.0853(4) 0.3192(3) 0.042(2) Uani 1 1 d D U . . .
C35 C -0.1031(3) 0.4112(4) 0.1141(3) 0.042(2) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O18A 2.109(11) . ?
Mn1 O17 2.131(9) 6_556 ?
Mn1 O14A 2.134(11) . ?
Mn1 O18 2.140(10) . ?
Mn1 O14 2.141(9) . ?
Mn1 O17A 2.156(10) 6_556 ?
Mn1 O1 2.272(12) . ?
Mn1 O5A 2.280(13) . ?
Mn1 O3 2.310(12) . ?
Mn1 O3A 2.321(14) . ?
Mn1 O1A 2.336(13) . ?
Mn1 O5 2.357(13) . ?
Mn2 O13A 2.101(11) 6_556 ?
Mn2 O15 2.106(10) . ?
Mn2 O16A 2.113(10) . ?
Mn2 O15A 2.140(10) . ?
Mn2 O13 2.155(10) 6_556 ?
Mn2 O16 2.168(9) . ?
Mn2 O11 2.274(11) . ?
Mn2 O9A 2.294(14) . ?
Mn2 O7 2.300(12) . ?
Mn2 O9 2.312(13) . ?
Mn2 O11A 2.344(14) . ?
Mn2 O7A 2.350(13) . ?
P1 O15A 1.472(11) . ?
P1 O13 1.499(9) . ?
P1 O13A 1.522(10) . ?
P1 O14A 1.524(10) . ?
P1 O14 1.540(9) . ?
P1 O15 1.549(10) . ?
P1 C31 1.823(6) . ?
P2 O17A 1.484(10) . ?
P2 O16 1.497(9) . ?
P2 O18 1.511(10) . ?
P2 O16A 1.519(10) . ?
P2 O17 1.522(9) . ?
P2 O18A 1.550(11) . ?
P2 C35 1.811(6) . ?
O1 C1 1.153(9) . ?
O2 C1 1.250(9) . ?
C1 C2 1.541(9) . ?
C2 C5 1.546(9) . ?
C2 C3 1.548(9) . ?
C2 C4 1.561(9) . ?
O3 C6 1.164(9) . ?
O4 C6 1.261(9) . ?
C6 C7 1.531(8) . ?
C7 C10 1.547(9) . ?
C7 C8 1.556(9) . ?
C7 C9 1.565(9) . ?
O5 C11 1.181(9) . ?
O6 C11 1.258(9) . ?
C11 C12 1.530(8) . ?
C12 C13 1.544(9) . ?
C12 C15 1.560(9) . ?
C12 C14 1.566(9) . ?
O7 C16 1.156(8) . ?
O8 C16 1.259(9) . ?
C16 C17 1.522(8) . ?
C17 C19 1.555(9) . ?
C17 C18 1.556(9) . ?
C17 C20 1.573(9) . ?
O9 C21 1.165(9) . ?
O10 C21 1.263(9) . ?
C21 C22 1.518(9) . ?
C22 C24 1.527(9) . ?
C22 C25 1.529(9) . ?
C22 C23 1.661(16) . ?
O11 C26 1.172(9) . ?
O12 C26 1.247(9) . ?
C26 C27 1.534(8) . ?
C27 C29 1.548(9) . ?
C27 C30 1.557(9) . ?
C27 C28 1.561(9) . ?
O13 Mn2 2.155(10) 6_556 ?
O17 Mn1 2.131(9) 6_556 ?
C32 C31 1.539(9) . ?
C33 C31 1.533(9) . ?
C34 C31 1.552(9) . ?
C36 C35 1.556(9) . ?
C37 C35 1.536(9) . ?
C38 C35 1.545(9) . ?
O1A C1A 1.160(9) . ?
O2A C1A 1.260(9) . ?
C1A C2A 1.531(8) . ?
C2A C3A 1.538(9) . ?
C2A C4A 1.556(9) . ?
C2A C5A 1.567(9) . ?
O3A C6A 1.159(9) . ?
O4A C6A 1.254(9) . ?
C6A C7A 1.534(8) . ?
C7A C10A 1.549(9) . ?
C7A C9A 1.559(9) . ?
C7A C8A 1.560(9) . ?
O5A C11A 1.170(9) . ?
O6A C11A 1.256(9) . ?
C11A C12A 1.531(8) . ?
C12A C14A 1.542(9) . ?
C12A C13A 1.559(9) . ?
C12A C15A 1.570(9) . ?
O7A C16A 1.161(9) . ?
O8A C16A 1.249(9) . ?
C16A C17A 1.527(8) . ?
C17A C18A 1.544(9) . ?
C17A C19A 1.563(9) . ?
C17A C20A 1.567(9) . ?
O9A C21A 1.175(9) . ?
O10A C21A 1.250(9) . ?
C21A C22A 1.532(9) . ?
C22A C24A 1.541(10) . ?
C22A C25A 1.547(10) . ?
C22A C23A 1.594(19) . ?
O11A C26A 1.160(9) . ?
O12A C26A 1.252(9) . ?
C26A C27A 1.539(8) . ?
C27A C30A 1.542(9) . ?
C27A C29A 1.554(9) . ?
C27A C28A 1.565(9) . ?
O13A Mn2 2.101(11) 6_556 ?
O17A Mn1 2.156(10) 6_556 ?
C32A C31 1.538(9) . ?
C33A C31 1.549(9) . ?
C34A C31 1.557(9) . ?
C36A C35 1.555(9) . ?
C37A C35 1.545(9) . ?
C38A C35 1.530(9) . ?

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
O18A Mn1 O14A 102.8(5) . . ?
O17 Mn1 O18 102.4(4) 6_556 . ?
O17 Mn1 O14 105.8(4) 6_556 . ?
O18 Mn1 O14 102.5(4) . . ?
O18A Mn1 O17A 102.9(5) . 6_556 ?
O14A Mn1 O17A 103.3(4) . 6_556 ?
O17 Mn1 O1 88.2(4) 6_556 . ?
O18 Mn1 O1 163.1(4) . . ?
O14 Mn1 O1 87.0(4) . . ?
O18A Mn1 O5A 86.7(4) . . ?
O14A Mn1 O5A 87.1(5) . . ?
O17A Mn1 O5A 163.6(5) 6_556 . ?
O17 Mn1 O3 87.9(4) 6_556 . ?
O18 Mn1 O3 86.8(4) . . ?
O14 Mn1 O3 161.1(4) . . ?
O1 Mn1 O3 80.3(4) . . ?
O18A Mn1 O3A 88.4(5) . . ?
O14A Mn1 O3A 162.4(5) . . ?
O17A Mn1 O3A 87.0(4) 6_556 . ?
O5A Mn1 O3A 79.9(5) . . ?
O18A Mn1 O1A 164.4(5) . . ?
O14A Mn1 O1A 86.5(4) . . ?
O17A Mn1 O1A 86.8(5) 6_556 . ?
O5A Mn1 O1A 81.2(5) . . ?
O3A Mn1 O1A 79.9(5) . . ?
O17 Mn1 O5 163.4(5) 6_556 . ?
O18 Mn1 O5 86.9(5) . . ?
O14 Mn1 O5 85.2(4) . . ?
O1 Mn1 O5 79.9(5) . . ?
O3 Mn1 O5 78.8(5) . . ?
O13A Mn2 O16A 103.5(4) 6_556 . ?
O13A Mn2 O15A 99.6(5) 6_556 . ?
O16A Mn2 O15A 106.6(5) . . ?
O15 Mn2 O13 100.8(4) . 6_556 ?
O15 Mn2 O16 105.5(4) . . ?
O13 Mn2 O16 103.3(4) 6_556 . ?
O15 Mn2 O11 89.0(4) . . ?
O13 Mn2 O11 164.7(4) 6_556 . ?
O16 Mn2 O11 85.2(4) . . ?
O13A Mn2 O9A 90.2(5) 6_556 . ?
O16A Mn2 O9A 87.2(5) . . ?
O15A Mn2 O9A 160.5(5) . . ?
O15 Mn2 O7 85.4(4) . . ?
O13 Mn2 O7 89.6(4) 6_556 . ?
O16 Mn2 O7 161.0(4) . . ?
O11 Mn2 O7 79.3(5) . . ?
O15 Mn2 O9 164.2(4) . . ?
O13 Mn2 O9 86.3(4) 6_556 . ?
O16 Mn2 O9 86.3(4) . . ?
O11 Mn2 O9 81.5(4) . . ?
O7 Mn2 O9 80.5(5) . . ?
O13A Mn2 O11A 165.9(5) 6_556 . ?
O16A Mn2 O11A 87.2(5) . . ?
O15A Mn2 O11A 85.7(4) . . ?
O9A Mn2 O11A 81.2(5) . . ?
O13A Mn2 O7A 87.2(4) 6_556 . ?
O16A Mn2 O7A 163.5(5) . . ?
O15A Mn2 O7A 83.4(5) . . ?
O9A Mn2 O7A 80.2(5) . . ?
O11A Mn2 O7A 80.5(5) . . ?
O15A P1 O13A 110.3(7) . . ?
O15A P1 O14A 113.6(7) . . ?
O13A P1 O14A 109.2(6) . . ?
O13 P1 O14 109.6(5) . . ?
O13 P1 O15 112.5(6) . . ?
O14 P1 O15 108.9(5) . . ?
O15A P1 C31 106.7(5) . . ?
O13 P1 C31 108.1(5) . . ?
O13A P1 C31 109.0(5) . . ?
O14A P1 C31 107.9(5) . . ?
O14 P1 C31 108.9(4) . . ?
O15 P1 C31 108.8(4) . . ?
O16 P2 O18 110.3(6) . . ?
O17A P2 O16A 110.8(6) . . ?
O16 P2 O17 113.2(5) . . ?
O18 P2 O17 111.7(6) . . ?
O17A P2 O18A 111.9(7) . . ?
O16A P2 O18A 108.3(6) . . ?
O17A P2 C35 107.5(5) . . ?
O16 P2 C35 107.2(5) . . ?
O18 P2 C35 107.4(5) . . ?
O16A P2 C35 109.3(5) . . ?
O17 P2 C35 106.8(4) . . ?
O18A P2 C35 109.1(5) . . ?
C1 O1 Mn1 120.7(9) . . ?
O1 C1 O2 133.7(12) . . ?
O1 C1 C2 112.7(10) . . ?
O2 C1 C2 113.6(9) . . ?
C1 C2 C5 111.2(8) . . ?
C1 C2 C3 108.2(7) . . ?
C5 C2 C3 110.0(8) . . ?
C1 C2 C4 108.9(7) . . ?
C5 C2 C4 108.8(8) . . ?
C3 C2 C4 109.8(8) . . ?
C6 O3 Mn1 125.5(9) . . ?
O3 C6 O4 127.7(11) . . ?
O3 C6 C7 117.9(10) . . ?
O4 C6 C7 114.4(9) . . ?
C6 C7 C10 111.1(7) . . ?
C6 C7 C8 110.5(7) . . ?
C10 C7 C8 108.8(8) . . ?
C6 C7 C9 108.3(7) . . ?
C10 C7 C9 108.8(8) . . ?
C8 C7 C9 109.3(8) . . ?
C11 O5 Mn1 123.9(10) . . ?
O5 C11 O6 128.5(12) . . ?
O5 C11 C12 118.6(10) . . ?
O6 C11 C12 113.0(10) . . ?
C11 C12 C13 111.1(7) . . ?
C11 C12 C15 109.5(8) . . ?
C13 C12 C15 110.3(8) . . ?
C11 C12 C14 109.9(8) . . ?
C13 C12 C14 108.2(8) . . ?
C15 C12 C14 107.9(8) . . ?
C16 O7 Mn2 128.6(9) . . ?
O7 C16 O8 125.0(11) . . ?
O7 C16 C17 120.8(10) . . ?
O8 C16 C17 114.2(9) . . ?
C16 C17 C19 111.3(7) . . ?
C16 C17 C18 111.5(7) . . ?
C19 C17 C18 109.2(7) . . ?
C16 C17 C20 108.2(7) . . ?
C19 C17 C20 108.4(7) . . ?
C18 C17 C20 108.2(7) . . ?
C21 O9 Mn2 126.1(9) . . ?
O9 C21 O10 128.1(11) . . ?
O9 C21 C22 116.4(10) . . ?
O10 C21 C22 115.4(10) . . ?
C21 C22 C24 113.2(8) . . ?
C21 C22 C25 112.8(8) . . ?
C24 C22 C25 112.9(9) . . ?
C21 C22 C23 105.3(8) . . ?
C24 C22 C23 106.4(8) . . ?
C25 C22 C23 105.5(8) . . ?
C26 O11 Mn2 127.7(9) . . ?
O11 C26 O12 127.0(11) . . ?
O11 C26 C27 117.7(10) . . ?
O12 C26 C27 115.3(9) . . ?
C26 C27 C29 111.4(8) . . ?
C26 C27 C30 109.7(7) . . ?
C29 C27 C30 109.3(8) . . ?
C26 C27 C28 109.0(7) . . ?
C29 C27 C28 109.0(8) . . ?
C30 C27 C28 108.4(8) . . ?
P1 O13 Mn2 134.4(7) . 6_556 ?
P1 O14 Mn1 133.3(6) . . ?
P1 O15 Mn2 134.1(6) . . ?
P2 O16 Mn2 133.2(6) . . ?
P2 O17 Mn1 134.7(6) . 6_556 ?
P2 O18 Mn1 135.3(6) . . ?
C1A O1A Mn1 123.0(10) . . ?
O1A C1A O2A 129.3(11) . . ?
O1A C1A C2A 121.6(10) . . ?
O2A C1A C2A 109.1(9) . . ?
C1A C2A C3A 111.6(7) . . ?
C1A C2A C4A 108.9(7) . . ?
C3A C2A C4A 110.5(8) . . ?
C1A C2A C5A 108.2(7) . . ?
C3A C2A C5A 109.5(8) . . ?
C4A C2A C5A 108.0(7) . . ?
C6A O3A Mn1 124.4(10) . . ?
O3A C6A O4A 129.4(12) . . ?
O3A C6A C7A 116.3(11) . . ?
O4A C6A C7A 114.3(10) . . ?
C6A C7A C10A 110.7(7) . . ?
C6A C7A C9A 110.8(8) . . ?
C10A C7A C9A 108.9(8) . . ?
C6A C7A C8A 108.2(7) . . ?
C10A C7A C8A 110.2(8) . . ?
C9A C7A C8A 108.0(8) . . ?
C11A O5A Mn1 126.5(10) . . ?
O5A C11A O6A 127.9(12) . . ?
O5A C11A C12A 118.7(10) . . ?
O6A C11A C12A 113.4(10) . . ?
C11A C12A C14A 111.4(8) . . ?
C11A C12A C13A 109.7(7) . . ?
C14A C12A C13A 110.0(8) . . ?
C11A C12A C15A 108.8(7) . . ?
C14A C12A C15A 109.0(8) . . ?
C13A C12A C15A 107.8(8) . . ?
C16A O7A Mn2 125.8(10) . . ?
O7A C16A O8A 128.2(12) . . ?
O7A C16A C17A 118.1(11) . . ?
O8A C16A C17A 113.6(9) . . ?
C16A C17A C18A 111.8(7) . . ?
C16A C17A C19A 108.5(7) . . ?
C18A C17A C19A 109.9(8) . . ?
C16A C17A C20A 110.5(7) . . ?
C18A C17A C20A 109.0(8) . . ?
C19A C17A C20A 107.0(7) . . ?
C21A O9A Mn2 125.0(11) . . ?
O9A C21A O10A 131.6(13) . . ?
O9A C21A C22A 110.8(11) . . ?
O10A C21A C22A 117.5(11) . . ?
C21A C22A C24A 110.4(9) . . ?
C21A C22A C25A 111.5(9) . . ?
C24A C22A C25A 110.6(10) . . ?
C21A C22A C23A 108.2(9) . . ?
C24A C22A C23A 108.3(9) . . ?
C25A C22A C23A 107.7(9) . . ?
C26A O11A Mn2 124.4(10) . . ?
O11A C26A O12A 128.7(11) . . ?
O11A C26A C27A 116.4(10) . . ?
O12A C26A C27A 114.9(9) . . ?
C26A C27A C30A 111.3(7) . . ?
C26A C27A C29A 109.4(7) . . ?
C30A C27A C29A 110.0(8) . . ?
C26A C27A C28A 108.1(7) . . ?
C30A C27A C28A 109.1(8) . . ?
C29A C27A C28A 108.9(8) . . ?
P1 O13A Mn2 137.1(7) . 6_556 ?
P1 O14A Mn1 135.0(8) . . ?
P1 O15A Mn2 137.3(6) . . ?
P2 O16A Mn2 135.9(7) . . ?
P2 O17A Mn1 135.5(7) . 6_556 ?
P2 O18A Mn1 134.9(7) . . ?
C33 C31 C32 112.3(13) . . ?
C32A C31 C33A 110.5(12) . . ?
C33 C31 C34 108.7(11) . . ?
C32 C31 C34 107.5(13) . . ?
C32A C31 C34A 109.9(12) . . ?
C33A C31 C34A 102.4(12) . . ?
C33 C31 P1 111.4(7) . . ?
C32A C31 P1 111.8(9) . . ?
C32 C31 P1 108.7(8) . . ?
C33A C31 P1 111.6(9) . . ?
C34 C31 P1 108.1(8) . . ?
C34A C31 P1 110.2(8) . . ?
C37 C35 C38 110.6(12) . . ?
C38A C35 C37A 108.1(16) . . ?
C38A C35 C36A 110.9(14) . . ?
C37A C35 C36A 109.7(13) . . ?
C37 C35 C36 105.4(11) . . ?
C38 C35 C36 110.0(11) . . ?
C38A C35 P2 112.7(9) . . ?
C37 C35 P2 110.3(8) . . ?
C38 C35 P2 108.5(8) . . ?
C37A C35 P2 108.8(9) . . ?
C36A C35 P2 106.7(8) . . ?
C36 C35 P2 111.9(7) . . ?

_refine_diff_density_max         3.108
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.192

_shelxl_version_number           2013-4



# 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 0.250 0.000 323 173 ' '
2 0.750 0.750 0.000 323 173 ' '
3 0.250 0.750 0.500 323 172 ' '
4 0.750 0.250 0.500 323 172 ' '
_platon_squeeze_details          
;
;

data_comp_3_n

_database_code_depnum_ccdc_archive 'CCDC 982652'
#TrackingRef 'comp_3_n.cif'


_vrf_PLAT_220                    
;
PROBLEMS: 
	Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.1 Ratio
RESPONSE: 
	disorder of organic ligands; see _refine_special_details
;

_vrf_PLAT_420                    
;
PROBLEMS: 
	D-H Without Acceptor >O4 - >H4D ... Please Check
	D-H Without Acceptor >O6 - >H6A ... Please Check
RESPONSE:   
	D-H      d(D-H)  d(H..A)  <DHA  d(D..A)  A
	O4_a-H4D_a  0.84  1.72  174.6  2.554  O12_a 
	O6_a-H6A_a  0.84  1.72  172.6  2.555  O14_a 
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H156 Mn4 O36 P4'
_chemical_formula_sum            'C76 H156 Mn4 O36 P4'
_chemical_formula_weight         1989.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   16.2519(15)
_cell_length_b                   16.2519(15)
_cell_length_c                   25.431(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5817.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2362
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      20.41

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47336
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.801
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8921
_reflns_number_gt                3948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
shel .77 30
dfix 1.18 .01 c1 o1
dfix 1.26 .01 c1 o2
dfix 2.15 .02 o1 o2
dfix 2.14 .02 o1 c2
dfix 2.35 .02 o2 c2
dfix 1.54 .01 c1 c2
DFIX 1.54 .01 C2 C3
DFIX 1.54 .01 C2 C4
DFIX 1.54 .01 C2 C5
DFIX 2.54 .01 C1 C3
DFIX 2.54 .01 C1 C4
DFIX 2.54 .01 C1 C5
DFIX 2.54 .01 C3 C4
DFIX 2.54 .01 C3 C5
DFIX 2.54 .01 C4 C5
dfix 1.18 .01 c1a o1a
dfix 1.26 .01 c1a o2a
dfix 2.15 .02 o1a o2a
dfix 2.14 .02 o1a c2a
dfix 2.35 .02 o2a c2a
dfix 1.54 .01 c1a c2a
DFIX 1.54 .01 C2a C3a
DFIX 1.54 .01 C2a C4a
DFIX 1.54 .01 C2a C5a
DFIX 2.54 .01 C1a C3a
DFIX 2.54 .01 C1a C4a
DFIX 2.54 .01 C1a C5a
DFIX 2.54 .01 C3a C4a
DFIX 2.54 .01 C3a C5a
DFIX 2.54 .01 C4a C5a
dfix 1.18 .01 c6 o3
dfix 1.26 .01 c6 o4
dfix 2.15 .02 o3 o4
dfix 2.14 .02 o3 c7
dfix 2.35 .02 o4 c7
dfix 1.54 .01 c6 c7
DFIX 1.54 .01 C7 C8
DFIX 1.54 .01 C7 C9
DFIX 1.54 .01 C7 C10
DFIX 2.54 .01 C6 C8
DFIX 2.54 .01 C6 C9
DFIX 2.54 .01 C6 C10
DFIX 2.54 .01 C8 C9
DFIX 2.54 .01 C8 C10
DFIX 2.54 .01 C9 C10
dfix 1.18 .01 c6a o3a
dfix 1.26 .01 c6a o4a
dfix 2.15 .02 o3a o4a
dfix 2.14 .02 o3a c7a
dfix 2.35 .02 o4a c7a
dfix 1.54 .01 c6a c7a
DFIX 1.54 .01 C7a C8a
DFIX 1.54 .01 C7a C9a
DFIX 1.54 .01 C7a C10a
DFIX 2.54 .01 C6A C8A
DFIX 2.54 .01 C6A C9A
DFIX 2.54 .01 C6A C10A
DFIX 2.54 .01 C8A C9A
DFIX 2.54 .01 C8A C10A
DFIX 2.54 .01 C9A C10A
dfix 1.18 .01 c11 o5
dfix 1.26 .01 c11 o6
dfix 2.15 .02 o5 o6
dfix 2.14 .02 o5 c12
dfix 2.35 .02 o6 c12
dfix 1.54 .01 c11 c12
DFIX 1.54 .01 C12 C13
DFIX 1.54 .01 C12 C14
DFIX 1.54 .01 C12 C15
DFIX 2.54 .01 C11 C13
DFIX 2.54 .01 C11 C14
DFIX 2.54 .01 C11 C15
DFIX 2.54 .01 C13 C14
DFIX 2.54 .01 C13 C15
DFIX 2.54 .01 C14 C15
dfix 1.18 .01 c11a o5a
dfix 1.26 .01 c11a o6a
dfix 2.15 .02 o5a o6a
dfix 2.14 .02 o5a c12a
dfix 2.35 .02 o6a c12a
dfix 1.54 .01 c11a c12a
DFIX 1.54 .01 C12a C13a
DFIX 1.54 .01 C12a C14a
DFIX 1.54 .01 C12a C15a
DFIX 2.54 .01 C11a C13a
DFIX 2.54 .01 C11a C14a
DFIX 2.54 .01 C11a C15a
DFIX 2.54 .01 C13a C14a
DFIX 2.54 .01 C13a C15a
DFIX 2.54 .01 C14a C15a
dfix 1.18 .01 c16 o7
dfix 1.26 .01 c16 o8
dfix 2.15 .02 o7 o8
dfix 2.14 .02 o7 c17
dfix 2.35 .02 o8 c17
dfix 1.54 .01 c16 c17
DFIX 1.54 .01 C17 C18
DFIX 1.54 .01 C17 C19
DFIX 1.54 .01 C17 C20
DFIX 2.54 .01 C16 C18
DFIX 2.54 .01 C16 C19
DFIX 2.54 .01 C16 C20
DFIX 2.54 .01 C18 C19
DFIX 2.54 .01 C18 C20
DFIX 2.54 .01 C19 C20
dfix 1.18 .01 c16a o7a
dfix 1.26 .01 c16a o8a
dfix 2.15 .02 o7a o8a
dfix 2.14 .02 o7a c17a
dfix 2.35 .02 o8a c17a
dfix 1.54 .01 c16a c17a
DFIX 1.54 .01 C17a C18a
DFIX 1.54 .01 C17a C19a
DFIX 1.54 .01 C17a C20a
DFIX 2.54 .01 C16a C18a
DFIX 2.54 .01 C16a C19a
DFIX 2.54 .01 C16a C20a
DFIX 2.54 .01 C18a C19a
DFIX 2.54 .01 C18a C20a
DFIX 2.54 .01 C19a C20a
dfix 1.83 .01 p1 c21
dfix 1.54 .01 c21 c22 c21 c23 c21 c24
dfix 1.83 .01 p2 c25
dfix 1.54 .01 c25 c26
rigu .005 .010 c1 c2 c2 c3 c2 c4 c2 c5
rigu .004 .008  c1a c2a c2a c3a c2a c4a c2a c5a
rigu .004 .008 c11 c12 c12 c13 c12 c14 c12 c15
rigu .004 .008  c11a c12a c12a c13a c12a c14a c12a c15a
rigu .001 .002  c6 c7 c7 c8 c7 c9 c7 c10
rigu .002 .004  c6 c6a c6 c7a c6a c7 c7a c7
rigu .002 .004  c6a c7a c7a c8a c7a c9a c7a c10a
rigu .004 .008  c16 c17 c17 c18 c17 c19 c17 c20
rigu .003 .006  c16a c17a c17a c18a c17a c19a c17a c20a
rigu .006 .012  c16a c16 c16a c17a
rigu .003 .006  c25 c26a c25 c26 c26 c26a c25 p2
rigu .006 .012  c21 c23 c21 c22 c21 c22
rigu .006 .012  c21 c23a c21 c22a c21 c22a
rigu .008 .016 o1a mn1 o1a c1a
rigu .008 .016 o3a mn1
rigu .003 .006 o4a c6
rigu .004 .008 o3a c6
rigu .005 .010 o4 c6
rigu .004 .008 o3 c6
isor .01 .01 o4
isor .01 .02 o4a
isor .02 .04 o8
rigu .006 .012 c16 o8
rigu .006 .012 c16a o8a
rigu .008 .016 o6 c11 o5 c11
rigu .008 .016 mn1 o5a mn2 o7a
rigu .008 .016 o7 c16 o2 c1
rigu .008 .016 o4 o4a o8 o8a
isor .01 .02 c1a c6a c10a c16a
isor .01 .02 o3a o8a
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8921
_refine_ls_number_parameters     682
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2927
_refine_ls_wR_factor_gt          0.2364
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_restrained_S_all      1.416
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.47900(6) 0.29328(6) 0.29305(3) 0.0418(3) Uani 1 1 d . U . . .
Mn2 Mn 0.6667 0.3333 0.13808(5) 0.0393(4) Uani 1 3 d S TU P . .
P1 P 0.62834(10) 0.47908(9) 0.21609(5) 0.0355(3) Uani 1 1 d D . . . .
P2 P 0.6667 0.3333 0.36667(8) 0.0351(5) Uani 1 3 d DS TU P . .
C21 C 0.6008(4) 0.5685(4) 0.1918(2) 0.0588(16) Uani 1 1 d D U . . .
C25 C 0.6667 0.3333 0.4384(3) 0.046(2) Uani 1 3 d DS TU P A .
O1 O 0.3851(5) 0.1960(4) 0.3604(3) 0.0590(19) Uani 0.683(3) 1 d D . P A 1
O2 O 0.3452(5) 0.0562(4) 0.3275(3) 0.085(2) Uani 0.683(3) 1 d D U P A 1
H2A H 0.3889 0.0878 0.3059 0.127 Uiso 0.683(3) 1 calc R U P A 1
O3 O 0.3341(4) 0.2256(5) 0.2531(2) 0.0588(17) Uani 0.683(3) 1 d D U P A 1
O4 O 0.3680(5) 0.3257(7) 0.1893(4) 0.134(4) Uani 0.683(3) 1 d D U P A 1
H4D H 0.4230 0.3496 0.2019 0.201 Uiso 0.683(3) 1 calc R U P A 1
O5 O 0.4254(6) 0.3836(6) 0.3283(3) 0.063(2) Uani 0.683(3) 1 d D U P A 1
O6 O 0.5308(6) 0.4602(6) 0.3890(3) 0.112(3) Uani 0.683(3) 1 d D U P A 1
H6A H 0.5542 0.4277 0.3778 0.167 Uiso 0.683(3) 1 calc R U P A 1
O7 O 0.6577(5) 0.2262(6) 0.0806(3) 0.060(2) Uani 0.683(3) 1 d D U P A 1
O8 O 0.7844(6) 0.2196(7) 0.0986(4) 0.143(5) Uani 0.683(3) 1 d D U P A 1
H8D H 0.7874 0.2531 0.1245 0.215 Uiso 0.683(3) 1 calc R U P A 1
O11 O 0.6789(4) 0.4586(4) 0.1743(2) 0.0418(14) Uani 0.683(3) 1 d . . P A 1
O12 O 0.5323(4) 0.3878(4) 0.2300(2) 0.0389(13) Uani 0.683(3) 1 d . . P A 1
O13 O 0.6870(4) 0.5192(3) 0.26613(19) 0.0401(13) Uani 0.683(3) 1 d . . P A 1
O14 O 0.5908(4) 0.3558(4) 0.34875(19) 0.0419(13) Uani 0.683(3) 1 d . . P A 1
C1 C 0.3385(6) 0.1129(6) 0.3601(3) 0.053(3) Uani 0.683(3) 1 d D U P A 1
C2 C 0.2508(6) 0.0590(6) 0.3953(3) 0.071(4) Uani 0.683(3) 1 d D U P A 1
C3 C 0.2638(12) 0.1133(10) 0.4471(4) 0.156(8) Uani 0.683(3) 1 d D U P A 1
H3A H 0.3193 0.1197 0.4660 0.234 Uiso 0.683(3) 1 calc R U P A 1
H3B H 0.2070 0.0782 0.4690 0.234 Uiso 0.683(3) 1 calc R U P A 1
H3C H 0.2733 0.1766 0.4394 0.234 Uiso 0.683(3) 1 calc R U P A 1
C4 C 0.2347(12) -0.0412(7) 0.4059(7) 0.158(8) Uani 0.683(3) 1 d D U P A 1
H4A H 0.2919 -0.0362 0.4220 0.237 Uiso 0.683(3) 1 calc R U P A 1
H4B H 0.2213 -0.0761 0.3727 0.237 Uiso 0.683(3) 1 calc R U P A 1
H4C H 0.1808 -0.0750 0.4299 0.237 Uiso 0.683(3) 1 calc R U P A 1
C5 C 0.1634(7) 0.0518(15) 0.3651(6) 0.182(9) Uani 0.683(3) 1 d D U P A 1
H5A H 0.1721 0.1155 0.3604 0.273 Uiso 0.683(3) 1 calc R U P A 1
H5B H 0.1053 0.0127 0.3854 0.273 Uiso 0.683(3) 1 calc R U P A 1
H5C H 0.1580 0.0226 0.3306 0.273 Uiso 0.683(3) 1 calc R U P A 1
C6 C 0.3120(5) 0.2548(9) 0.2159(5) 0.114(6) Uani 0.683(3) 1 d D U P A 1
C7 C 0.2074(6) 0.2118(8) 0.2016(5) 0.150(4) Uani 0.683(3) 1 d D U P A 1
C8 C 0.1943(8) 0.2644(10) 0.1543(5) 0.143(5) Uani 0.683(3) 1 d D U P A 1
H8A H 0.2135 0.3297 0.1645 0.215 Uiso 0.683(3) 1 calc R U P A 1
H8B H 0.1275 0.2313 0.1435 0.215 Uiso 0.683(3) 1 calc R U P A 1
H8C H 0.2338 0.2655 0.1248 0.215 Uiso 0.683(3) 1 calc R U P A 1
C9 C 0.1510(9) 0.2166(13) 0.2488(5) 0.191(6) Uani 0.683(3) 1 d D U P A 1
H9A H 0.1818 0.2817 0.2623 0.287 Uiso 0.683(3) 1 calc R U P A 1
H9B H 0.1491 0.1737 0.2765 0.287 Uiso 0.683(3) 1 calc R U P A 1
H9C H 0.0861 0.1973 0.2376 0.287 Uiso 0.683(3) 1 calc R U P A 1
C10 C 0.1666(9) 0.1063(8) 0.1853(7) 0.203(6) Uani 0.683(3) 1 d D U P A 1
H10A H 0.1775 0.0720 0.2137 0.305 Uiso 0.683(3) 1 calc R U P A 1
H10B H 0.1984 0.1031 0.1533 0.305 Uiso 0.683(3) 1 calc R U P A 1
H10C H 0.0983 0.0771 0.1788 0.305 Uiso 0.683(3) 1 calc R U P A 1
C11 C 0.4533(7) 0.4363(9) 0.3647(4) 0.061(4) Uani 0.683(3) 1 d D U P A 1
C12 C 0.3915(7) 0.4742(7) 0.3868(4) 0.103(5) Uani 0.683(3) 1 d D U P A 1
C13 C 0.4533(9) 0.5831(6) 0.3968(6) 0.132(6) Uani 0.683(3) 1 d D U P A 1
H13A H 0.5058 0.5955 0.4204 0.198 Uiso 0.683(3) 1 calc R U P A 1
H13B H 0.4140 0.6065 0.4129 0.198 Uiso 0.683(3) 1 calc R U P A 1
H13C H 0.4788 0.6159 0.3633 0.198 Uiso 0.683(3) 1 calc R U P A 1
C14 C 0.3449(11) 0.4224(9) 0.4387(4) 0.138(6) Uani 0.683(3) 1 d D U P A 1
H14A H 0.3945 0.4337 0.4644 0.207 Uiso 0.683(3) 1 calc R U P A 1
H14B H 0.3059 0.3540 0.4320 0.207 Uiso 0.683(3) 1 calc R U P A 1
H14C H 0.3048 0.4465 0.4527 0.207 Uiso 0.683(3) 1 calc R U P A 1
C15 C 0.3113(10) 0.4587(13) 0.3474(5) 0.195(9) Uani 0.683(3) 1 d D U P A 1
H15A H 0.3399 0.4913 0.3142 0.293 Uiso 0.683(3) 1 calc R U P A 1
H15B H 0.2733 0.4845 0.3624 0.293 Uiso 0.683(3) 1 calc R U P A 1
H15C H 0.2703 0.3906 0.3407 0.293 Uiso 0.683(3) 1 calc R U P A 1
C16 C 0.7110(7) 0.2005(8) 0.0710(3) 0.066(4) Uani 0.683(3) 1 d D U P A 1
C17 C 0.7053(7) 0.1492(7) 0.0190(4) 0.096(4) Uani 0.683(3) 1 d D U P A 1
C18 C 0.6792(13) 0.0463(7) 0.0305(5) 0.154(7) Uani 0.683(3) 1 d D U P A 1
H18A H 0.6166 0.0129 0.0474 0.232 Uiso 0.683(3) 1 calc R U P A 1
H18B H 0.7268 0.0460 0.0540 0.232 Uiso 0.683(3) 1 calc R U P A 1
H18C H 0.6774 0.0144 -0.0025 0.232 Uiso 0.683(3) 1 calc R U P A 1
C19 C 0.8048(8) 0.2025(11) -0.0077(6) 0.157(7) Uani 0.683(3) 1 d D U P A 1
H19A H 0.8025 0.1721 -0.0413 0.235 Uiso 0.683(3) 1 calc R U P A 1
H19B H 0.8520 0.2002 0.0153 0.235 Uiso 0.683(3) 1 calc R U P A 1
H19C H 0.8224 0.2689 -0.0138 0.235 Uiso 0.683(3) 1 calc R U P A 1
C20 C 0.6305(11) 0.1509(13) -0.0181(5) 0.173(8) Uani 0.683(3) 1 d D U P A 1
H20A H 0.5678 0.1174 -0.0015 0.260 Uiso 0.683(3) 1 calc R U P A 1
H20B H 0.6288 0.1195 -0.0513 0.260 Uiso 0.683(3) 1 calc R U P A 1
H20C H 0.6476 0.2169 -0.0251 0.260 Uiso 0.683(3) 1 calc R U P A 1
C22 C 0.6913(7) 0.6623(6) 0.1838(4) 0.076(3) Uani 0.683(3) 1 d D U P A 1
H22A H 0.6756 0.7096 0.1709 0.114 Uiso 0.683(3) 1 calc R U P A 1
H22B H 0.7316 0.6543 0.1580 0.114 Uiso 0.683(3) 1 calc R U P A 1
H22C H 0.7253 0.6838 0.2173 0.114 Uiso 0.683(3) 1 calc R U P A 1
C23 C 0.5328(7) 0.5791(8) 0.2320(4) 0.072(3) Uani 0.683(3) 1 d D U P A 1
H23A H 0.5183 0.6272 0.2192 0.108 Uiso 0.683(3) 1 calc R U P A 1
H23B H 0.5641 0.5985 0.2664 0.108 Uiso 0.683(3) 1 calc R U P A 1
H23C H 0.4737 0.5180 0.2355 0.108 Uiso 0.683(3) 1 calc R U P A 1
C24 C 0.5426(8) 0.5324(7) 0.1404(4) 0.075(3) Uani 0.683(3) 1 d D . P A 1
H24A H 0.5280 0.5803 0.1272 0.112 Uiso 0.683(3) 1 calc R U P A 1
H24B H 0.4833 0.4731 0.1475 0.112 Uiso 0.683(3) 1 calc R U P A 1
H24C H 0.5796 0.5208 0.1140 0.112 Uiso 0.683(3) 1 calc R U P A 1
C26 C 0.7289(7) 0.2934(8) 0.4594(3) 0.060(2) Uani 0.683(3) 1 d D U P A 1
H26A H 0.7284 0.2937 0.4980 0.090 Uiso 0.683(3) 1 calc R U P A 1
H26B H 0.7943 0.3330 0.4468 0.090 Uiso 0.683(3) 1 calc R U P A 1
H26C H 0.7037 0.2281 0.4468 0.090 Uiso 0.683(3) 1 calc R U P A 1
O1A O 0.3517(9) 0.1707(11) 0.3297(6) 0.062(4) Uani 0.317(3) 1 d D U P A 2
O2A O 0.4212(9) 0.1380(12) 0.3930(6) 0.097(6) Uani 0.317(3) 1 d D . P A 2
H2AA H 0.4716 0.1813 0.3797 0.146 Uiso 0.317(3) 1 calc R U P A 2
O3A O 0.3605(9) 0.3102(11) 0.2519(5) 0.071(4) Uani 0.317(3) 1 d D U P A 2
O4A O 0.3323(15) 0.2188(18) 0.1862(7) 0.137(8) Uani 0.317(3) 1 d D U P A 2
H4AD H 0.3849 0.2244 0.1945 0.206 Uiso 0.317(3) 1 calc R U P A 2
O5A O 0.4433(13) 0.3732(10) 0.3586(7) 0.068(5) Uani 0.317(3) 1 d D U P A 2
O6A O 0.5089(11) 0.5166(9) 0.3259(6) 0.086(5) Uani 0.317(3) 1 d D . P A 2
H6AA H 0.5323 0.4962 0.3036 0.129 Uiso 0.317(3) 1 calc R U P A 2
O7A O 0.7166(13) 0.2615(10) 0.0731(6) 0.064(5) Uani 0.317(3) 1 d D U P A 2
O8A O 0.6382(14) 0.1162(10) 0.0992(7) 0.122(7) Uani 0.317(3) 1 d D U P A 2
H8AD H 0.6209 0.1390 0.1237 0.184 Uiso 0.317(3) 1 calc R U P A 2
O11A O 0.6075(9) 0.4107(9) 0.1710(4) 0.043(3) Uani 0.317(3) 1 d . . P A 2
O12A O 0.5742(9) 0.4412(8) 0.2619(5) 0.041(3) Uani 0.317(3) 1 d . . P A 2
O13A O 0.7415(8) 0.5271(7) 0.2264(4) 0.042(3) Uani 0.317(3) 1 d . . P A 2
O14A O 0.5648(7) 0.2769(9) 0.3476(4) 0.038(3) Uani 0.317(3) 1 d . . P A 2
C1A C 0.3507(11) 0.1291(17) 0.3671(7) 0.068(8) Uani 0.317(3) 1 d D U P A 2
C2A C 0.2606(11) 0.0697(13) 0.3997(7) 0.116(10) Uani 0.317(3) 1 d D U P A 2
C3A C 0.188(2) -0.0209(19) 0.3704(12) 0.171(15) Uani 0.317(3) 1 d D U P A 2
H3AA H 0.1628 -0.0033 0.3400 0.257 Uiso 0.317(3) 1 calc R U P A 2
H3AB H 0.1355 -0.0610 0.3942 0.257 Uiso 0.317(3) 1 calc R U P A 2
H3AC H 0.2188 -0.0560 0.3584 0.257 Uiso 0.317(3) 1 calc R U P A 2
C4A C 0.2908(18) 0.039(3) 0.4515(9) 0.153(13) Uani 0.317(3) 1 d D U P A 2
H4AA H 0.3136 -0.0049 0.4428 0.230 Uiso 0.317(3) 1 calc R U P A 2
H4AB H 0.2359 0.0074 0.4751 0.230 Uiso 0.317(3) 1 calc R U P A 2
H4AC H 0.3416 0.0953 0.4690 0.230 Uiso 0.317(3) 1 calc R U P A 2
C5A C 0.214(2) 0.130(2) 0.4151(14) 0.131(12) Uani 0.317(3) 1 d D U P A 2
H5AA H 0.2205 0.1718 0.3857 0.196 Uiso 0.317(3) 1 calc R U P A 2
H5AB H 0.2467 0.1684 0.4461 0.196 Uiso 0.317(3) 1 calc R U P A 2
H5AC H 0.1471 0.0877 0.4230 0.196 Uiso 0.317(3) 1 calc R U P A 2
C6A C 0.3074(9) 0.2571(11) 0.2208(6) 0.040(5) Uani 0.317(3) 1 d D U P A 2
C7A C 0.2230(9) 0.2701(12) 0.2075(6) 0.101(7) Uani 0.317(3) 1 d D U P A 2
C8A C 0.1385(11) 0.1728(15) 0.1896(12) 0.171(13) Uani 0.317(3) 1 d D U P A 2
H8AA H 0.1268 0.1243 0.2161 0.257 Uiso 0.317(3) 1 calc R U P A 2
H8AB H 0.1540 0.1545 0.1559 0.257 Uiso 0.317(3) 1 calc R U P A 2
H8AC H 0.0814 0.1782 0.1855 0.257 Uiso 0.317(3) 1 calc R U P A 2
C9A C 0.1920(16) 0.3053(18) 0.2564(8) 0.111(10) Uiso 0.317(3) 1 d D . P A 2
H9AA H 0.1782 0.2609 0.2856 0.166 Uiso 0.317(3) 1 calc R U P A 2
H9AB H 0.1349 0.3086 0.2479 0.166 Uiso 0.317(3) 1 calc R U P A 2
H9AC H 0.2433 0.3685 0.2666 0.166 Uiso 0.317(3) 1 calc R U P A 2
C10A C 0.2477(17) 0.3435(18) 0.1627(8) 0.122(9) Uani 0.317(3) 1 d D U P A 2
H10D H 0.2977 0.4061 0.1745 0.183 Uiso 0.317(3) 1 calc R U P A 2
H10E H 0.1910 0.3468 0.1532 0.183 Uiso 0.317(3) 1 calc R U P A 2
H10F H 0.2700 0.3239 0.1319 0.183 Uiso 0.317(3) 1 calc R U P A 2
C11A C 0.4569(14) 0.4508(11) 0.3569(6) 0.063(10) Uani 0.317(3) 1 d D U P A 2
C12A C 0.4082(11) 0.4825(11) 0.3971(5) 0.073(7) Uani 0.317(3) 1 d D U P A 2
C13A C 0.3032(11) 0.4049(14) 0.4047(10) 0.097(8) Uani 0.317(3) 1 d D U P A 2
H13D H 0.3000 0.3454 0.4155 0.145 Uiso 0.317(3) 1 calc R U P A 2
H13E H 0.2688 0.3949 0.3715 0.145 Uiso 0.317(3) 1 calc R U P A 2
H13F H 0.2743 0.4251 0.4318 0.145 Uiso 0.317(3) 1 calc R U P A 2
C14A C 0.4607(16) 0.506(2) 0.4506(6) 0.119(10) Uani 0.317(3) 1 d D U P A 2
H14D H 0.4602 0.4499 0.4644 0.179 Uiso 0.317(3) 1 calc R U P A 2
H14E H 0.4286 0.5270 0.4756 0.179 Uiso 0.317(3) 1 calc R U P A 2
H14F H 0.5265 0.5575 0.4458 0.179 Uiso 0.317(3) 1 calc R U P A 2
C15A C 0.411(2) 0.5747(14) 0.3757(10) 0.136(13) Uani 0.317(3) 1 d D U P A 2
H15D H 0.4771 0.6243 0.3698 0.203 Uiso 0.317(3) 1 calc R U P A 2
H15E H 0.3817 0.5971 0.4014 0.203 Uiso 0.317(3) 1 calc R U P A 2
H15F H 0.3760 0.5602 0.3424 0.203 Uiso 0.317(3) 1 calc R U P A 2
C16A C 0.7011(14) 0.1832(10) 0.0717(6) 0.066(8) Uani 0.317(3) 1 d D U P A 2
C17A C 0.7185(12) 0.1478(11) 0.0191(6) 0.091(8) Uani 0.317(3) 1 d D U P A 2
C18A C 0.6226(14) 0.0613(17) 0.0008(10) 0.130(11) Uani 0.317(3) 1 d D U P A 2
H18D H 0.5764 0.0821 -0.0058 0.195 Uiso 0.317(3) 1 calc R U P A 2
H18E H 0.5984 0.0125 0.0283 0.195 Uiso 0.317(3) 1 calc R U P A 2
H18F H 0.6329 0.0350 -0.0316 0.195 Uiso 0.317(3) 1 calc R U P A 2
C19A C 0.754(2) 0.2265(16) -0.0235(7) 0.122(10) Uani 0.317(3) 1 d D U P A 2
H19D H 0.7062 0.2458 -0.0289 0.182 Uiso 0.317(3) 1 calc R U P A 2
H19E H 0.7643 0.2021 -0.0566 0.182 Uiso 0.317(3) 1 calc R U P A 2
H19F H 0.8138 0.2815 -0.0120 0.182 Uiso 0.317(3) 1 calc R U P A 2
C20A C 0.7928(17) 0.115(2) 0.0265(9) 0.108(8) Uani 0.317(3) 1 d D U P A 2
H20D H 0.8513 0.1673 0.0413 0.162 Uiso 0.317(3) 1 calc R U P A 2
H20E H 0.8066 0.0966 -0.0076 0.162 Uiso 0.317(3) 1 calc R U P A 2
H20F H 0.7672 0.0606 0.0504 0.162 Uiso 0.317(3) 1 calc R U P A 2
C22A C 0.6670(18) 0.6144(17) 0.1352(8) 0.079(7) Uani 0.317(3) 1 d . U P A 2
H22D H 0.6553 0.6636 0.1207 0.119 Uiso 0.317(3) 1 calc R U P A 2
H22E H 0.6485 0.5635 0.1093 0.119 Uiso 0.317(3) 1 calc R U P A 2
H22F H 0.7346 0.6423 0.1435 0.119 Uiso 0.317(3) 1 calc R U P A 2
C23A C 0.5092(17) 0.5453(17) 0.1816(11) 0.080(7) Uani 0.317(3) 1 d . U P A 2
H23D H 0.5079 0.6020 0.1697 0.121 Uiso 0.317(3) 1 calc R U P A 2
H23E H 0.4711 0.5207 0.2136 0.121 Uiso 0.317(3) 1 calc R U P A 2
H23F H 0.4830 0.4967 0.1540 0.121 Uiso 0.317(3) 1 calc R U P A 2
C24A C 0.6581(19) 0.6647(15) 0.2280(10) 0.085(8) Uani 0.317(3) 1 d . . P A 2
H24D H 0.6442 0.7134 0.2154 0.128 Uiso 0.317(3) 1 calc R U P A 2
H24E H 0.7266 0.6886 0.2256 0.128 Uiso 0.317(3) 1 calc R U P A 2
H24F H 0.6377 0.6493 0.2647 0.128 Uiso 0.317(3) 1 calc R U P A 2
C26A C 0.639(2) 0.2370(15) 0.4601(8) 0.086(8) Uani 0.317(3) 1 d . U P A 2
H26D H 0.6399 0.2394 0.4986 0.129 Uiso 0.317(3) 1 calc R U P A 2
H26E H 0.6845 0.2180 0.4479 0.129 Uiso 0.317(3) 1 calc R U P A 2
H26F H 0.5752 0.1907 0.4479 0.129 Uiso 0.317(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O14A 2.077(10) . ?
Mn1 O12 2.086(5) . ?
Mn1 O13A 2.098(11) 2_655 ?
Mn1 O14 2.120(5) . ?
Mn1 O13 2.165(5) 2_655 ?
Mn1 O5 2.235(7) . ?
Mn1 O1A 2.236(13) . ?
Mn1 O12A 2.253(11) . ?
Mn1 O3 2.280(6) . ?
Mn1 O1 2.312(7) . ?
Mn1 O3A 2.326(13) . ?
Mn1 O5A 2.357(16) . ?
Mn2 O11A 2.100(11) . ?
Mn2 O11A 2.100(11) 2_655 ?
Mn2 O11A 2.100(11) 3_665 ?
Mn2 O11 2.151(5) 3_665 ?
Mn2 O11 2.151(5) 2_655 ?
Mn2 O11 2.151(5) . ?
Mn2 O7 2.222(7) . ?
Mn2 O7 2.222(7) 2_655 ?
Mn2 O7 2.222(7) 3_665 ?
Mn2 O7A 2.386(15) 3_665 ?
Mn2 O7A 2.386(15) . ?
Mn2 O7A 2.386(15) 2_655 ?
P1 O12A 1.404(11) . ?
P1 O11 1.480(5) . ?
P1 O11A 1.514(11) . ?
P1 O13 1.527(5) . ?
P1 O12 1.564(5) . ?
P1 O13A 1.620(11) . ?
P1 C21 1.828(5) . ?
P2 O14A 1.516(11) 2_655 ?
P2 O14A 1.516(11) . ?
P2 O14A 1.516(11) 3_665 ?
P2 O14 1.520(5) 2_655 ?
P2 O14 1.520(5) 3_665 ?
P2 O14 1.520(5) . ?
P2 C25 1.825(7) . ?
C21 C23A 1.37(2) . ?
C21 C22 1.512(8) . ?
C21 C24 1.546(8) . ?
C21 C23 1.578(7) . ?
C21 C24A 1.64(2) . ?
C21 C22A 1.73(2) . ?
C25 C26A 1.50(2) . ?
C25 C26A 1.50(2) 2_655 ?
C25 C26A 1.502(19) 3_665 ?
C25 C26 1.545(7) . ?
C25 C26 1.545(7) 3_665 ?
C25 C26 1.545(7) 2_655 ?
O1 C1 1.171(7) . ?
O2 C1 1.285(8) . ?
O3 C6 1.191(8) . ?
O4 C6 1.252(8) . ?
O5 C11 1.186(8) . ?
O6 C11 1.277(8) . ?
O7 C16 1.162(7) . ?
O8 C16 1.281(8) . ?
O13 Mn1 2.165(5) 3_665 ?
C1 C2 1.533(7) . ?
C2 C4 1.539(8) . ?
C2 C3 1.541(8) . ?
C2 C5 1.567(8) . ?
C6 C7 1.524(8) . ?
C7 C9 1.536(9) . ?
C7 C8 1.551(8) . ?
C7 C10 1.554(9) . ?
C11 C12 1.524(7) . ?
C12 C14 1.545(8) . ?
C12 C13 1.558(8) . ?
C12 C15 1.563(9) . ?
C16 C17 1.539(7) . ?
C17 C18 1.533(8) . ?
C17 C20 1.552(8) . ?
C17 C19 1.558(8) . ?
O1A C1A 1.162(9) . ?
O2A C1A 1.265(9) . ?
O3A C6A 1.171(9) . ?
O4A C6A 1.256(9) . ?
O5A C11A 1.168(9) . ?
O6A C11A 1.256(9) . ?
O7A C16A 1.168(9) . ?
O8A C16A 1.268(9) . ?
O13A Mn1 2.098(11) 3_665 ?
C1A C2A 1.532(8) . ?
C2A C3A 1.543(9) . ?
C2A C5A 1.552(9) . ?
C2A C4A 1.573(9) . ?
C6A C7A 1.527(8) . ?
C7A C10A 1.551(9) . ?
C7A C9A 1.554(9) . ?
C7A C8A 1.557(9) . ?
C11A C12A 1.531(8) . ?
C12A C13A 1.545(9) . ?
C12A C14A 1.549(9) . ?
C12A C15A 1.574(9) . ?
C16A C17A 1.538(8) . ?
C17A C19A 1.550(9) . ?
C17A C20A 1.556(9) . ?
C17A C18A 1.558(9) . ?

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
O14A Mn1 O13A 106.9(4) . 2_655 ?
O12 Mn1 O14 102.7(2) . . ?
O12 Mn1 O13 104.8(2) . 2_655 ?
O14 Mn1 O13 104.5(2) . 2_655 ?
O12 Mn1 O5 88.8(3) . . ?
O14 Mn1 O5 86.5(2) . . ?
O13 Mn1 O5 159.8(3) 2_655 . ?
O14A Mn1 O1A 89.4(5) . . ?
O13A Mn1 O1A 93.0(5) 2_655 . ?
O14A Mn1 O12A 103.0(5) . . ?
O13A Mn1 O12A 99.5(4) 2_655 . ?
O1A Mn1 O12A 158.9(5) . . ?
O12 Mn1 O3 87.8(2) . . ?
O14 Mn1 O3 163.8(2) . . ?
O13 Mn1 O3 84.4(2) 2_655 . ?
O5 Mn1 O3 81.3(3) . . ?
O12 Mn1 O1 164.1(2) . . ?
O14 Mn1 O1 87.0(2) . . ?
O13 Mn1 O1 84.5(2) 2_655 . ?
O5 Mn1 O1 79.1(3) . . ?
O3 Mn1 O1 80.3(2) . . ?
O14A Mn1 O3A 164.7(4) . . ?
O13A Mn1 O3A 85.4(4) 2_655 . ?
O1A Mn1 O3A 80.8(5) . . ?
O12A Mn1 O3A 83.3(5) . . ?
O14A Mn1 O5A 88.0(6) . . ?
O13A Mn1 O5A 163.5(6) 2_655 . ?
O1A Mn1 O5A 79.8(6) . . ?
O12A Mn1 O5A 83.6(5) . . ?
O3A Mn1 O5A 78.8(6) . . ?
O11A Mn2 O11A 105.2(3) . 2_655 ?
O11A Mn2 O11A 105.2(3) . 3_665 ?
O11A Mn2 O11A 105.2(3) 2_655 3_665 ?
O11 Mn2 O11 103.01(17) 3_665 2_655 ?
O11 Mn2 O11 103.01(17) 3_665 . ?
O11 Mn2 O11 103.01(17) 2_655 . ?
O11 Mn2 O7 86.2(2) 3_665 . ?
O11 Mn2 O7 87.1(3) 2_655 . ?
O11 Mn2 O7 164.2(3) . . ?
O11 Mn2 O7 87.1(3) 3_665 2_655 ?
O11 Mn2 O7 164.2(3) 2_655 2_655 ?
O11 Mn2 O7 86.2(2) . 2_655 ?
O7 Mn2 O7 81.4(3) . 2_655 ?
O11 Mn2 O7 164.2(3) 3_665 3_665 ?
O11 Mn2 O7 86.2(2) 2_655 3_665 ?
O11 Mn2 O7 87.1(3) . 3_665 ?
O7 Mn2 O7 81.4(3) . 3_665 ?
O7 Mn2 O7 81.4(3) 2_655 3_665 ?
O11A Mn2 O7A 85.9(4) . 3_665 ?
O11A Mn2 O7A 87.7(6) 2_655 3_665 ?
O11A Mn2 O7A 159.6(5) 3_665 3_665 ?
O11A Mn2 O7A 159.6(5) . . ?
O11A Mn2 O7A 85.9(4) 2_655 . ?
O11A Mn2 O7A 87.7(6) 3_665 . ?
O7A Mn2 O7A 77.4(6) 3_665 . ?
O11A Mn2 O7A 87.7(6) . 2_655 ?
O11A Mn2 O7A 159.6(5) 2_655 2_655 ?
O11A Mn2 O7A 85.9(4) 3_665 2_655 ?
O7A Mn2 O7A 77.4(6) 3_665 2_655 ?
O7A Mn2 O7A 77.4(6) . 2_655 ?
O12A P1 O11A 116.5(7) . . ?
O11 P1 O13 113.4(3) . . ?
O11 P1 O12 110.7(3) . . ?
O13 P1 O12 109.3(3) . . ?
O12A P1 O13A 112.9(6) . . ?
O11A P1 O13A 105.0(6) . . ?
O12A P1 C21 106.3(5) . . ?
O11 P1 C21 108.7(3) . . ?
O11A P1 C21 105.9(4) . . ?
O13 P1 C21 106.9(3) . . ?
O12 P1 C21 107.7(3) . . ?
O13A P1 C21 110.0(4) . . ?
O14A P2 O14A 110.2(4) 2_655 . ?
O14A P2 O14A 110.3(4) 2_655 3_665 ?
O14A P2 O14A 110.2(4) . 3_665 ?
O14 P2 O14 111.42(19) 2_655 3_665 ?
O14 P2 O14 111.42(19) 2_655 . ?
O14 P2 O14 111.42(19) 3_665 . ?
O14A P2 C25 108.7(4) 2_655 . ?
O14A P2 C25 108.7(4) . . ?
O14A P2 C25 108.7(4) 3_665 . ?
O14 P2 C25 107.4(2) 2_655 . ?
O14 P2 C25 107.4(2) 3_665 . ?
O14 P2 C25 107.4(2) . . ?
C22 C21 C24 111.8(7) . . ?
C22 C21 C23 111.0(7) . . ?
C24 C21 C23 105.1(7) . . ?
C23A C21 C24A 113.0(13) . . ?
C23A C21 C22A 108.5(14) . . ?
C24A C21 C22A 97.0(13) . . ?
C23A C21 P1 120.8(11) . . ?
C22 C21 P1 110.2(5) . . ?
C24 C21 P1 109.3(4) . . ?
C23 C21 P1 109.3(4) . . ?
C24A C21 P1 108.6(9) . . ?
C22A C21 P1 106.2(8) . . ?
C26A C25 C26A 107.3(9) . 2_655 ?
C26A C25 C26A 107.3(9) . 3_665 ?
C26A C25 C26A 107.3(9) 2_655 3_665 ?
C26 C25 C26 108.7(4) . 3_665 ?
C26 C25 C26 108.7(4) . 2_655 ?
C26 C25 C26 108.7(4) 3_665 2_655 ?
C26A C25 P2 111.5(8) . . ?
C26A C25 P2 111.5(8) 2_655 . ?
C26A C25 P2 111.5(8) 3_665 . ?
C26 C25 P2 110.2(4) . . ?
C26 C25 P2 110.2(4) 3_665 . ?
C26 C25 P2 110.2(4) 2_655 . ?
C1 O1 Mn1 127.6(6) . . ?
C6 O3 Mn1 127.3(6) . . ?
C11 O5 Mn1 130.9(7) . . ?
C16 O7 Mn2 130.7(6) . . ?
P1 O11 Mn2 136.2(3) . . ?
P1 O12 Mn1 136.2(3) . . ?
P1 O13 Mn1 131.1(3) . 3_665 ?
P2 O14 Mn1 133.5(3) . . ?
O1 C1 O2 126.3(7) . . ?
O1 C1 C2 122.4(7) . . ?
O2 C1 C2 110.8(6) . . ?
C1 C2 C4 108.9(6) . . ?
C1 C2 C3 110.5(6) . . ?
C4 C2 C3 111.0(7) . . ?
C1 C2 C5 107.8(6) . . ?
C4 C2 C5 109.8(7) . . ?
C3 C2 C5 108.8(7) . . ?
O3 C6 O4 124.8(7) . . ?
O3 C6 C7 119.8(7) . . ?
O4 C6 C7 115.1(7) . . ?
C6 C7 C9 110.4(7) . . ?
C6 C7 C8 111.2(7) . . ?
C9 C7 C8 109.1(7) . . ?
C6 C7 C10 109.4(7) . . ?
C9 C7 C10 109.1(7) . . ?
C8 C7 C10 107.6(7) . . ?
O5 C11 O6 124.0(8) . . ?
O5 C11 C12 119.3(8) . . ?
O6 C11 C12 116.6(7) . . ?
C11 C12 C14 109.7(7) . . ?
C11 C12 C13 109.8(7) . . ?
C14 C12 C13 110.1(7) . . ?
C11 C12 C15 111.3(7) . . ?
C14 C12 C15 108.6(7) . . ?
C13 C12 C15 107.4(7) . . ?
O7 C16 O8 124.7(8) . . ?
O7 C16 C17 121.4(7) . . ?
O8 C16 C17 113.5(7) . . ?
C18 C17 C16 109.6(7) . . ?
C18 C17 C20 110.1(7) . . ?
C16 C17 C20 110.4(6) . . ?
C18 C17 C19 109.6(7) . . ?
C16 C17 C19 107.9(6) . . ?
C20 C17 C19 109.2(7) . . ?
C1A O1A Mn1 126.6(12) . . ?
C6A O3A Mn1 124.4(11) . . ?
C11A O5A Mn1 127.1(12) . . ?
C16A O7A Mn2 127.8(10) . . ?
P1 O11A Mn2 137.7(7) . . ?
P1 O12A Mn1 134.8(7) . . ?
P1 O13A Mn1 129.7(6) . 3_665 ?
P2 O14A Mn1 137.4(7) . . ?
O1A C1A O2A 127.7(14) . . ?
O1A C1A C2A 122.6(11) . . ?
O2A C1A C2A 108.4(10) . . ?
C1A C2A C3A 112.1(8) . . ?
C1A C2A C5A 110.5(8) . . ?
C3A C2A C5A 110.0(8) . . ?
C1A C2A C4A 107.6(7) . . ?
C3A C2A C4A 108.3(8) . . ?
C5A C2A C4A 108.3(8) . . ?
O3A C6A O4A 122.5(13) . . ?
O3A C6A C7A 115.4(10) . . ?
O4A C6A C7A 116.6(10) . . ?
C6A C7A C10A 111.4(8) . . ?
C6A C7A C9A 110.6(8) . . ?
C10A C7A C9A 108.2(8) . . ?
C6A C7A C8A 108.7(8) . . ?
C10A C7A C8A 108.9(8) . . ?
C9A C7A C8A 108.9(8) . . ?
O5A C11A O6A 128.8(12) . . ?
O5A C11A C12A 119.3(11) . . ?
O6A C11A C12A 111.9(10) . . ?
C11A C12A C13A 110.7(8) . . ?
C11A C12A C14A 111.0(8) . . ?
C13A C12A C14A 109.9(8) . . ?
C11A C12A C15A 108.4(8) . . ?
C13A C12A C15A 108.4(8) . . ?
C14A C12A C15A 108.4(8) . . ?
O7A C16A O8A 124.1(13) . . ?
O7A C16A C17A 117.0(12) . . ?
O8A C16A C17A 112.3(11) . . ?
C16A C17A C19A 111.2(8) . . ?
C16A C17A C20A 109.9(8) . . ?
C19A C17A C20A 109.6(8) . . ?
C16A C17A C18A 108.0(7) . . ?
C19A C17A C18A 109.1(8) . . ?
C20A C17A C18A 108.9(8) . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.218

_shelxl_version_number           2013-4




# SQUEEZE RESULTS
# 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 0.000 0.000 0.000 219 106 ' '
2 0.000 0.000 0.280 14 2 ' '
3 0.000 0.000 0.500 23 7 ' '
4 0.000 0.000 0.720 14 2 ' '
5 0.333 0.667 0.188 149 79 ' '
6 0.667 0.333 0.812 149 79 ' '
_platon_squeeze_details          ?
