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

data_cr4dy4s
_audit_block_doi                 10.5517/cct4pvg
_database_code_depnum_ccdc_archive 'CCDC 749296'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201002690 2010
_audit_update_record             
;
2009-09-28 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H120 Cr4 Dy4 N16 O28, 3(C H2 Cl2)'
_chemical_formula_sum            'C63 H126 Cl6 Cr4 Dy4 N16 O28'
_chemical_formula_weight         2626.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_symmetry_space_group_name_Hall  'I -4 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'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'
'-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                   19.3300(8)
_cell_length_b                   19.3300(8)
_cell_length_c                   13.6488(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5099.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16820
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2604
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17801
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.15
_reflns_number_total             3088
_reflns_number_gt                3025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The methylene groups of the Me-dea ligands are disordered by a 27 degree
rotation about the Dy-N bond, with the two components related by the
crystallographic mirror plane, and the atoms were refined with
half-occupancy.
The t-butyl group of the pivalate ligand was two-fold disordered, with
relative occupancies 55:45. The partial carbon atoms could be refined
anisotropically with appropriate (DELU) restraints.
The lattice dichloromethane molecules were badly disordered, and the data
were treated using the SQUEEZE option within PLATON. Electron density
corresponding to 276 e was corrected for - calculated for six CH2Cl2
molecules (three per aggregate) = 288 e.

;
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 0.000 148 60 ' '
2 0.000 0.500 0.000 90 39 ' '
3 0.500 0.000 0.000 90 39 ' '
4 0.500 0.500 0.500 148 59 ' '
5 0.000 0.500 0.500 90 39 ' '
6 0.500 0.000 0.500 90 39 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0279P)²+8.5180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 1290 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_number_reflns         3088
_refine_ls_number_parameters     194
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.352436(6) 1.0000 0.01423(5) Uani 1 2 d S . .
Cr1 Cr 0.343745(19) 0.343745(19) 1.10256(4) 0.01627(11) Uani 1 2 d S A .
O1 O 0.41569(11) 0.41569(11) 1.0939(2) 0.0160(5) Uani 1 2 d SD . .
H1 H 0.4335(16) 0.4335(16) 1.136(3) 0.019 Uiso 1 2 d SD . .
N1 N 0.26861(11) 0.26861(11) 1.0745(3) 0.0257(7) Uani 1 2 d S . .
C1 C 0.3146(3) 0.2065(3) 1.0363(6) 0.0271(14) Uani 0.50 1 d P A -1
H1A H 0.3367 0.1831 1.0928 0.033 Uiso 0.50 1 calc PR A -1
H1B H 0.2849 0.1724 1.0024 0.033 Uiso 0.50 1 calc PR A -1
C2 C 0.3692(4) 0.2315(4) 0.9678(6) 0.0272(15) Uani 0.50 1 d P A -1
H2A H 0.4063 0.1965 0.9618 0.033 Uiso 0.50 1 calc PR A -1
H2B H 0.3490 0.2393 0.9020 0.033 Uiso 0.50 1 calc PR A -1
O2 O 0.39650(8) 0.29356(8) 1.00445(17) 0.0190(3) Uani 1 1 d . . .
C3 C 0.2239(3) 0.2934(3) 0.9997(9) 0.0367(15) Uani 0.50 1 d P A -1
H3A H 0.1806 0.3106 1.0297 0.044 Uiso 0.50 1 calc PR A -1
H3B H 0.2118 0.2548 0.9551 0.044 Uiso 0.50 1 calc PR A -1
C4 C 0.2578(4) 0.3523(4) 0.9399(6) 0.0312(15) Uani 0.50 1 d P A -1
H4A H 0.2904 0.3326 0.8913 0.037 Uiso 0.50 1 calc PR A -1
H4B H 0.2218 0.3786 0.9042 0.037 Uiso 0.50 1 calc PR A -1
C5 C 0.23667(17) 0.23667(17) 1.1609(4) 0.0416(11) Uani 1 2 d S A .
H5A H 0.2026 0.2022 1.1398 0.062 Uiso 1 2 calc SR . .
H5B H 0.2136 0.2724 1.2000 0.062 Uiso 0.50 1 calc PR . .
H5C H 0.2725 0.2141 1.2005 0.062 Uiso 0.50 1 calc PR . .
N2 N 0.43002(11) 0.43002(11) 0.8940(3) 0.0186(7) Uani 1 2 d S . .
N3 N 0.4153(3) 0.4153(3) 0.8112(3) 0.0652(18) Uani 1 2 d S A .
N4 N 0.3966(4) 0.3966(4) 0.7332(5) 0.115(4) Uani 1 2 d S . .
O3 O 0.39029(10) 0.28889(10) 1.20642(14) 0.0231(4) Uani 1 1 d . . .
O4 O 0.49866(13) 0.29033(8) 1.14926(11) 0.0221(3) Uani 1 1 d . . .
C6 C 0.45314(15) 0.27130(15) 1.2084(2) 0.0256(5) Uani 1 1 d U A .
C7A C 0.4754(3) 0.2111(4) 1.2771(5) 0.0265(13) Uani 0.55 1 d PU A 2
C8A C 0.5479(9) 0.2242(10) 1.3199(10) 0.028(2) Uani 0.55 1 d PU A 2
H8A1 H 0.5813 0.2288 1.2664 0.042 Uiso 0.55 1 calc PR A 2
H8A2 H 0.5611 0.1853 1.3619 0.042 Uiso 0.55 1 calc PR A 2
H8A3 H 0.5473 0.2669 1.3586 0.042 Uiso 0.55 1 calc PR A 2
C9A C 0.4236(5) 0.2042(5) 1.3587(6) 0.045(2) Uani 0.55 1 d PU A 2
H9A1 H 0.3780 0.1937 1.3311 0.068 Uiso 0.55 1 calc PR A 2
H9A2 H 0.4214 0.2477 1.3954 0.068 Uiso 0.55 1 calc PR A 2
H9A3 H 0.4378 0.1667 1.4026 0.068 Uiso 0.55 1 calc PR A 2
C10A C 0.4774(3) 0.1427(3) 1.2141(6) 0.0421(14) Uani 0.55 1 d PU A 2
H10A H 0.5106 0.1481 1.1604 0.063 Uiso 0.55 1 calc PR A 2
H10B H 0.4313 0.1336 1.1871 0.063 Uiso 0.55 1 calc PR A 2
H10C H 0.4915 0.1038 1.2557 0.063 Uiso 0.55 1 calc PR A 2
C7B C 0.4726(5) 0.2388(6) 1.3108(7) 0.037(2) Uani 0.45 1 d PU A 3
C8B C 0.4256(6) 0.1749(6) 1.3235(8) 0.045(2) Uani 0.45 1 d PU A 3
H8B1 H 0.4337 0.1425 1.2694 0.067 Uiso 0.45 1 calc PR A 3
H8B2 H 0.3770 0.1895 1.3233 0.067 Uiso 0.45 1 calc PR A 3
H8B3 H 0.4363 0.1522 1.3858 0.067 Uiso 0.45 1 calc PR A 3
C9B C 0.4620(5) 0.2885(6) 1.3941(6) 0.056(2) Uani 0.45 1 d PU A 3
H9B1 H 0.4923 0.3286 1.3854 0.084 Uiso 0.45 1 calc PR A 3
H9B2 H 0.4732 0.2654 1.4560 0.084 Uiso 0.45 1 calc PR A 3
H9B3 H 0.4137 0.3037 1.3952 0.084 Uiso 0.45 1 calc PR A 3
C10B C 0.5475(13) 0.2120(16) 1.2960(15) 0.054(5) Uani 0.45 1 d PU A 3
H10D H 0.5486 0.1799 1.2405 0.081 Uiso 0.45 1 calc PR A 3
H10E H 0.5628 0.1880 1.3554 0.081 Uiso 0.45 1 calc PR A 3
H10F H 0.5783 0.2512 1.2829 0.081 Uiso 0.45 1 calc PR A 3


_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
Dy1 O2 2.3024(15) 5_657 ?
Dy1 O2 2.3025(15) . ?
Dy1 O4 2.3648(15) . ?
Dy1 O4 2.3648(15) 5_657 ?
Dy1 O1 2.4072(17) 4_657 ?
Dy1 O1 2.4072(17) . ?
Dy1 N2 2.484(2) 4_657 ?
Dy1 N2 2.484(2) . ?
Cr1 O2 1.943(2) 8 ?
Cr1 O2 1.943(2) . ?
Cr1 O1 1.970(3) . ?
Cr1 O3 1.9858(19) . ?
Cr1 O3 1.9858(19) 8 ?
Cr1 N1 2.089(3) . ?
O1 Dy1 2.4071(17) 3_567 ?
O1 H1 0.75(3) . ?
N1 C3 1.421(9) . ?
N1 C3 1.421(9) 8 ?
N1 C5 1.468(6) . ?
N1 C1 1.582(6) 8 ?
N1 C1 1.582(6) . ?
C1 C2 1.490(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.403(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O2 C4 1.409(7) 8 ?
C3 C4 1.546(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.409(7) 8 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N2 N3 1.200(6) . ?
N2 Dy1 2.484(2) 3_567 ?
N3 N4 1.181(8) . ?
O3 C6 1.262(4) . ?
O4 C6 1.250(3) . ?
C6 C7A 1.555(7) . ?
C6 C7B 1.577(9) . ?
C7A C9A 1.503(10) . ?
C7A C8A 1.539(18) . ?
C7A C10A 1.577(10) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7B C9B 1.502(15) . ?
C7B C8B 1.543(15) . ?
C7B C10B 1.55(2) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?

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
O2 Dy1 O2 120.75(8) 5_657 . ?
O2 Dy1 O4 77.36(8) 5_657 . ?
O2 Dy1 O4 73.55(8) . . ?
O2 Dy1 O4 73.55(8) 5_657 5_657 ?
O2 Dy1 O4 77.36(8) . 5_657 ?
O4 Dy1 O4 118.98(8) . 5_657 ?
O2 Dy1 O1 69.44(8) 5_657 4_657 ?
O2 Dy1 O1 148.58(9) . 4_657 ?
O4 Dy1 O1 136.39(9) . 4_657 ?
O4 Dy1 O1 77.97(8) 5_657 4_657 ?
O2 Dy1 O1 148.58(9) 5_657 . ?
O2 Dy1 O1 69.44(8) . . ?
O4 Dy1 O1 77.97(8) . . ?
O4 Dy1 O1 136.39(9) 5_657 . ?
O1 Dy1 O1 118.95(14) 4_657 . ?
O2 Dy1 N2 80.83(8) 5_657 4_657 ?
O2 Dy1 N2 139.13(9) . 4_657 ?
O4 Dy1 N2 79.10(9) . 4_657 ?
O4 Dy1 N2 143.33(9) 5_657 4_657 ?
O1 Dy1 N2 68.58(8) 4_657 4_657 ?
O1 Dy1 N2 75.64(11) . 4_657 ?
O2 Dy1 N2 139.13(9) 5_657 . ?
O2 Dy1 N2 80.83(8) . . ?
O4 Dy1 N2 143.33(9) . . ?
O4 Dy1 N2 79.10(9) 5_657 . ?
O1 Dy1 N2 75.64(11) 4_657 . ?
O1 Dy1 N2 68.58(8) . . ?
N2 Dy1 N2 105.73(15) 4_657 . ?
O2 Cr1 O2 92.82(12) 8 . ?
O2 Cr1 O1 86.60(8) 8 . ?
O2 Cr1 O1 86.60(8) . . ?
O2 Cr1 O3 176.95(8) 8 . ?
O2 Cr1 O3 89.29(8) . . ?
O1 Cr1 O3 95.73(9) . . ?
O2 Cr1 O3 89.29(8) 8 8 ?
O2 Cr1 O3 176.95(8) . 8 ?
O1 Cr1 O3 95.73(9) . 8 ?
O3 Cr1 O3 88.52(11) . 8 ?
O2 Cr1 N1 83.76(8) 8 . ?
O2 Cr1 N1 83.76(8) . . ?
O1 Cr1 N1 166.00(14) . . ?
O3 Cr1 N1 94.29(9) . . ?
O3 Cr1 N1 94.29(9) 8 . ?
Cr1 O1 Dy1 98.70(8) . 3_567 ?
Cr1 O1 Dy1 98.70(8) . . ?
Dy1 O1 Dy1 113.83(12) 3_567 . ?
Cr1 O1 H1 127(4) . . ?
Dy1 O1 H1 109.2(19) 3_567 . ?
Dy1 O1 H1 109.2(19) . . ?
C3 N1 C5 117.6(4) . . ?
C3 N1 C5 117.6(4) 8 . ?
C3 N1 C1 111.2(6) 8 8 ?
C5 N1 C1 100.5(3) . 8 ?
C3 N1 C1 111.2(6) . . ?
C5 N1 C1 100.5(3) . . ?
C3 N1 Cr1 108.7(3) . . ?
C3 N1 Cr1 108.7(3) 8 . ?
C5 N1 Cr1 115.9(3) . . ?
C1 N1 Cr1 101.4(3) 8 . ?
C1 N1 Cr1 101.4(3) . . ?
C2 C1 N1 111.0(5) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O2 C2 C1 108.6(5) . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 O2 Cr1 118.4(3) . . ?
C4 O2 Cr1 110.9(3) 8 . ?
C2 O2 Dy1 137.8(3) . . ?
C4 O2 Dy1 138.9(3) 8 . ?
Cr1 O2 Dy1 103.15(7) . . ?
N1 C3 C4 111.7(5) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 C3 108.9(6) 8 . ?
O2 C4 H4A 109.9 8 . ?
C3 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 8 . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 N2 Dy1 122.32(13) . 3_567 ?
N3 N2 Dy1 122.32(13) . . ?
Dy1 N2 Dy1 108.57(16) 3_567 . ?
N4 N3 N2 173.8(9) . . ?
C6 O3 Cr1 126.55(17) . . ?
C6 O4 Dy1 135.5(2) . . ?
O4 C6 O3 125.8(3) . . ?
O4 C6 C7A 114.5(3) . . ?
O3 C6 C7A 118.7(3) . . ?
O4 C6 C7B 121.5(4) . . ?
O3 C6 C7B 110.8(4) . . ?
C9A C7A C8A 109.8(8) . . ?
C9A C7A C6 109.2(6) . . ?
C8A C7A C6 110.9(9) . . ?
C9A C7A C10A 110.2(7) . . ?
C8A C7A C10A 108.9(7) . . ?
C6 C7A C10A 107.8(5) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C7B C8B 110.3(8) . . ?
C9B C7B C10B 116.0(11) . . ?
C8B C7B C10B 107.3(15) . . ?
C9B C7B C6 112.6(8) . . ?
C8B C7B C6 106.2(7) . . ?
C10B C7B C6 103.9(11) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.076


