# Electronic Supplementary Material for PCCP
# This journal is (c) The Owner Societies 2008

data_global

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Igor Moudrakovski'
'Christopher I. Ratcliffe'
'John Ripmeester'
'Konstantin A. Udachin'

_publ_contact_author_name        'Igor Moudrakovski'
_publ_contact_author_email       IGOR.MOUDRAKOVSKI@NRC-CNRC.GC.CA

_publ_section_title              
;
Complex adsorption modes of CO2 on the flexible
molecular van der Waals host p-tert-butylcalix[4]arene
;

# Attachment 'k165.cif'

data_k165
_database_code_depnum_ccdc_archive 'CCDC 678680'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            t-butylcalix[4]arene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H56 O8'
_chemical_formula_weight         736.91

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   12.7212(5)
_cell_length_b                   12.7212(5)
_cell_length_c                   12.5853(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2036.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16041
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1770
_reflns_number_gt                1029
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1935P)^2^+4.9748P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1770
_refine_ls_number_parameters     137
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.3583
_refine_ls_wR_factor_gt          0.3093
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1B C -0.2617(4) 0.7774(5) 0.2261(3) 0.045(3) Uani 0.25 1 d PGU A -4
O1B O -0.2408(3) 0.7289(4) 0.3012(2) 0.087(3) Uani 0.25 1 d PG A -4
O2B O -0.2826(5) 0.8259(5) 0.1511(3) 0.122(4) Uani 0.25 1 d PGU A -4
O1 O -0.1157(3) 0.6873(3) 0.5575(2) 0.0271(8) Uani 1 1 d G A 1
H1 H -0.1550 0.6398 0.5767 0.032 Uiso 1 1 calc R A 1
C1 C -0.0662(3) 0.6584(3) 0.4643(3) 0.0224(10) Uani 1 1 d . A 1
C2 C -0.0830(3) 0.5612(3) 0.4197(3) 0.0218(10) Uani 1 1 d . A 1
C3 C -0.0287(3) 0.5363(3) 0.3271(3) 0.0252(10) Uani 1 1 d . A 1
H3 H -0.0410 0.4714 0.2955 0.030 Uiso 1 1 calc R A 1
C4 C 0.0428(3) 0.6035(3) 0.2798(3) 0.0242(10) Uani 1 1 d . A 1
C5 C 0.0557(3) 0.7019(3) 0.3290(3) 0.0236(10) Uani 1 1 d . A 1
H5 H 0.1019 0.7499 0.2987 0.028 Uiso 1 1 calc R A 1
C6 C 0.0031(3) 0.7301(3) 0.4198(3) 0.0214(10) Uani 1 1 d . A 1
C7 C -0.1610(3) 0.4837(3) 0.4648(3) 0.0238(10) Uani 1 1 d . A 1
H7A H -0.1367 0.4129 0.4501 0.029 Uiso 1 1 calc R A 1
H7B H -0.1640 0.4923 0.5413 0.029 Uiso 1 1 calc R A 1
C8 C 0.1047(3) 0.5772(3) 0.1818(4) 0.0286(11) Uani 1 1 d . A 1
C9 C 0.0757(4) 0.4703(4) 0.1358(4) 0.0419(14) Uani 1 1 d . A 1
H9A H 0.1066 0.4159 0.1784 0.050 Uiso 1 1 calc R A 1
H9B H 0.1015 0.4652 0.0643 0.050 Uiso 1 1 calc R A 1
H9C H 0.0006 0.4625 0.1358 0.050 Uiso 1 1 calc R A 1
C10 C 0.0888(4) 0.6606(4) 0.0967(4) 0.0390(13) Uani 1 1 d . A 1
H10A H 0.0150 0.6735 0.0875 0.047 Uiso 1 1 calc R A 1
H10B H 0.1183 0.6365 0.0308 0.047 Uiso 1 1 calc R A 1
H10C H 0.1231 0.7245 0.1179 0.047 Uiso 1 1 calc R A 1
C11 C 0.2218(4) 0.5744(4) 0.2110(4) 0.0392(13) Uani 1 1 d . A 1
H11A H 0.2433 0.6426 0.2355 0.047 Uiso 1 1 calc R A 1
H11B H 0.2622 0.5553 0.1496 0.047 Uiso 1 1 calc R A 1
H11C H 0.2329 0.5236 0.2663 0.047 Uiso 1 1 calc R A 1
C1A C -0.2500 0.7500 0.8510(7) 0.045(3) Uani 1 4 d SDU B 3
O1A O -0.2500 0.7500 0.7593(8) 0.087(3) Uani 1 4 d SD B 3
O2A O -0.2500 0.7500 0.9412(8) 0.122(4) Uani 1 4 d SDU B 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1B 0.027(5) 0.082(8) 0.028(4) 0.002(7) 0.005(9) -0.035(7)
O1B 0.019(5) 0.075(8) 0.168(8) -0.053(12) 0.02(2) -0.024(8)
O2B 0.111(9) 0.133(9) 0.121(7) -0.024(9) 0.016(10) -0.015(10)
O1 0.0193(14) 0.0169(14) 0.0449(18) -0.0004(12) 0.0018(13) -0.0027(12)
C1 0.0131(19) 0.016(2) 0.038(2) 0.0010(17) -0.0036(17) 0.0018(17)
C2 0.0137(19) 0.0103(18) 0.041(2) 0.0019(17) -0.0021(17) 0.0046(15)
C3 0.0151(19) 0.0149(19) 0.046(3) 0.0037(17) -0.0065(18) -0.0021(16)
C4 0.0178(19) 0.020(2) 0.035(2) 0.0034(17) -0.0050(18) 0.0003(17)
C5 0.0131(18) 0.0115(18) 0.046(3) 0.0023(17) -0.0023(17) -0.0026(16)
C6 0.0127(18) 0.0141(19) 0.037(2) 0.0028(17) -0.0039(16) 0.0013(16)
C7 0.018(2) 0.0119(19) 0.042(2) -0.0011(17) -0.0010(18) 0.0011(16)
C8 0.021(2) 0.022(2) 0.043(3) -0.0041(18) 0.0020(19) -0.0068(18)
C9 0.045(3) 0.022(2) 0.059(3) -0.006(2) 0.009(2) -0.004(2)
C10 0.031(3) 0.034(3) 0.051(3) 0.006(2) 0.001(2) -0.002(2)
C11 0.022(2) 0.037(3) 0.059(3) 0.000(2) 0.009(2) 0.006(2)
C1A 0.027(5) 0.082(8) 0.028(4) 0.002(7) 0.005(9) -0.035(7)
O1A 0.019(5) 0.075(8) 0.168(8) -0.053(12) 0.02(2) -0.024(8)
O2A 0.111(9) 0.133(9) 0.121(7) -0.024(9) 0.016(10) -0.015(10)

_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
C1B O2B 1.1595 . ?
C1B O1B 1.1596 . ?
O1 C1 1.382(5) . ?
C1 C2 1.375(6) . ?
C1 C6 1.386(6) . ?
C2 C3 1.392(6) . ?
C2 C7 1.509(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.405(6) . ?
C4 C8 1.501(6) . ?
C5 C6 1.372(6) . ?
C6 C7 1.505(6) 2_565 ?
C7 C6 1.505(6) 4_455 ?
C8 C10 1.521(7) . ?
C8 C9 1.523(6) . ?
C8 C11 1.535(6) . ?
C1A O2A 1.135(11) . ?
C1A O1A 1.154(10) . ?

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
O2B C1B O1B 180.0 . . ?
C2 C1 O1 121.0(4) . . ?
C2 C1 C6 121.8(4) . . ?
O1 C1 C6 117.2(4) . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 C7 122.5(4) . . ?
C3 C2 C7 119.5(4) . . ?
C4 C3 C2 123.1(4) . . ?
C3 C4 C5 116.0(4) . . ?
C3 C4 C8 124.1(4) . . ?
C5 C4 C8 120.0(4) . . ?
C6 C5 C4 122.9(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 120.0(4) . 2_565 ?
C1 C6 C7 121.6(4) . 2_565 ?
C6 C7 C2 113.0(3) 4_455 . ?
C4 C8 C10 110.7(4) . . ?
C4 C8 C9 112.6(4) . . ?
C10 C8 C9 108.9(4) . . ?
C4 C8 C11 108.5(4) . . ?
C10 C8 C11 108.3(4) . . ?
C9 C8 C11 107.8(4) . . ?
O2A C1A O1A 180.000(7) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.109

# Attachment 'ku180.cif'

data_ku180
_database_code_depnum_ccdc_archive 'CCDC 678681'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            t-butylcalix[4]arene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H56 O6'
_chemical_formula_weight         692.90

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.5069(15)
_cell_length_b                   25.538(3)
_cell_length_c                   12.5939(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.013(2)
_cell_angle_gamma                90.00
_cell_volume                     4022.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    125.0(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49172
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         29.65
_reflns_number_total             11240
_reflns_number_gt                7246
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+4.9034P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11240
_refine_ls_number_parameters     516
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1G O 0.9433(13) 0.3534(4) 0.8457(12) 0.0599(11) Uani 0.57 1 d PG A -1
O2G O 0.9159(6) 0.4317(2) 0.7566(7) 0.131(3) Uani 0.57 1 d PG A -1
C1G C 0.9296(6) 0.3926(3) 0.8012(7) 0.072(3) Uani 0.57 1 d PG A -1
O1H O 0.948(3) 0.3424(8) 0.842(4) 0.0599(11) Uani 0.20 1 d PG B -3
O2H O 0.8876(18) 0.4275(7) 0.866(2) 0.131(3) Uani 0.20 1 d PG B -3
C1H C 0.9177(17) 0.3850(7) 0.8541(17) 0.072(3) Uani 0.20 1 d PG B -3
O1J O 0.939(2) 0.3457(7) 0.845(4) 0.0599(11) Uani 0.23 1 d PG C -4
O2J O 1.0082(15) 0.4297(6) 0.8315(17) 0.131(3) Uani 0.23 1 d PG C -4
C1J C 0.9735(12) 0.3877(6) 0.8381(18) 0.072(3) Uani 0.23 1 d PG C -4
O1 O 0.80528(13) 0.22789(6) 0.77224(12) 0.0197(3) Uani 1 1 d . . .
O2 O 1.00683(12) 0.22770(6) 0.70554(12) 0.0198(3) Uani 1 1 d . . .
O3 O 1.07570(13) 0.22287(6) 0.90555(12) 0.0203(3) Uani 1 1 d . . .
O4 O 0.87199(13) 0.22287(6) 0.97301(12) 0.0204(3) Uani 1 1 d . . .
C1 C 0.75594(16) 0.27410(8) 0.74426(15) 0.0156(4) Uani 1 1 d . D .
C2 C 0.68364(16) 0.29568(8) 0.81614(15) 0.0158(4) Uani 1 1 d . . .
C3 C 0.63029(16) 0.34101(8) 0.78753(15) 0.0173(4) Uani 1 1 d . D .
H3 H 0.5805 0.3557 0.8361 0.021 Uiso 1 1 calc R . .
C4 C 0.64665(16) 0.36610(8) 0.69016(15) 0.0172(4) Uani 1 1 d D . .
C5 C 0.72062(16) 0.34339(8) 0.62182(15) 0.0177(4) Uani 1 1 d . D .
H5 H 0.7339 0.3598 0.5554 0.021 Uiso 1 1 calc R . .
C6 C 0.77613(16) 0.29766(8) 0.64641(15) 0.0158(4) Uani 1 1 d . . .
C7 C 0.85676(16) 0.27561(8) 0.56866(15) 0.0171(4) Uani 1 1 d . D .
H7A H 0.8336 0.2841 0.4955 0.021 Uiso 1 1 calc R . .
H7B H 0.8583 0.2370 0.5756 0.021 Uiso 1 1 calc R . .
C12 C 1.03887(15) 0.27343(8) 0.65699(15) 0.0157(4) Uani 1 1 d . D .
C13 C 0.96859(16) 0.29691(8) 0.58619(15) 0.0154(4) Uani 1 1 d . . .
C14 C 1.00154(16) 0.34206(8) 0.53316(15) 0.0177(4) Uani 1 1 d . D .
H14 H 0.9537 0.3582 0.4846 0.021 Uiso 1 1 calc R . .
C15 C 1.10204(16) 0.36431(8) 0.54869(15) 0.0168(4) Uani 1 1 d . . .
C16 C 1.16901(16) 0.33977(8) 0.62208(15) 0.0169(4) Uani 1 1 d . D .
H16 H 1.2377 0.3543 0.6348 0.020 Uiso 1 1 calc R . .
C17 C 1.13937(16) 0.29496(8) 0.67726(15) 0.0158(4) Uani 1 1 d . . .
C18 C 1.21555(16) 0.27136(8) 0.75794(15) 0.0165(4) Uani 1 1 d . D .
H18A H 1.2900 0.2791 0.7363 0.020 Uiso 1 1 calc R . .
H18B H 1.2066 0.2328 0.7583 0.020 Uiso 1 1 calc R . .
C19 C 1.14018(17) 0.41306(8) 0.48994(17) 0.0212(4) Uani 1 1 d . D .
C20 C 1.1648(2) 0.45612(9) 0.5710(2) 0.0311(5) Uani 1 1 d . . .
H20A H 1.1000 0.4644 0.6113 0.047 Uiso 1 1 calc R D .
H20B H 1.1896 0.4876 0.5338 0.047 Uiso 1 1 calc R . .
H20C H 1.2207 0.4440 0.6197 0.047 Uiso 1 1 calc R . .
C21 C 1.0570(2) 0.43370(11) 0.4123(2) 0.0351(6) Uani 1 1 d . . .
H21A H 1.0420 0.4069 0.3586 0.053 Uiso 1 1 calc R D .
H21B H 1.0844 0.4653 0.3776 0.053 Uiso 1 1 calc R . .
H21C H 0.9911 0.4421 0.4508 0.053 Uiso 1 1 calc R . .
C22 C 1.2415(2) 0.40008(10) 0.42692(18) 0.0291(5) Uani 1 1 d . . .
H22A H 1.2970 0.3875 0.4756 0.044 Uiso 1 1 calc R D .
H22B H 1.2668 0.4316 0.3904 0.044 Uiso 1 1 calc R . .
H22C H 1.2254 0.3728 0.3745 0.044 Uiso 1 1 calc R . .
C23 C 1.12582(16) 0.26824(8) 0.93882(15) 0.0162(4) Uani 1 1 d . D .
C24 C 1.19726(16) 0.29221(8) 0.86936(15) 0.0166(4) Uani 1 1 d . . .
C25 C 1.25041(17) 0.33711(8) 0.90286(15) 0.0185(4) Uani 1 1 d . D .
H25 H 1.2993 0.3536 0.8558 0.022 Uiso 1 1 calc R . .
C26 C 1.23428(17) 0.35865(8) 1.00316(15) 0.0184(4) Uani 1 1 d . . .
C27 C 1.16164(17) 0.33338(8) 1.06921(16) 0.0185(4) Uani 1 1 d . D .
H27 H 1.1492 0.3475 1.1379 0.022 Uiso 1 1 calc R . .
C28 C 1.10679(16) 0.28880(8) 1.03974(15) 0.0163(4) Uani 1 1 d . . .
C29 C 1.02453(16) 0.26531(8) 1.11414(15) 0.0172(4) Uani 1 1 d . D .
H29A H 1.0203 0.2271 1.1020 0.021 Uiso 1 1 calc R . .
H29B H 1.0473 0.2711 1.1885 0.021 Uiso 1 1 calc R . .
C30 C 1.29161(18) 0.40776(9) 1.04284(17) 0.0228(4) Uani 1 1 d . D .
C31 C 1.3667(2) 0.43085(11) 0.9589(2) 0.0394(7) Uani 1 1 d . . .
H31A H 1.4013 0.4623 0.9873 0.059 Uiso 1 1 calc R D .
H31B H 1.3255 0.4401 0.8953 0.059 Uiso 1 1 calc R . .
H31C H 1.4214 0.4049 0.9402 0.059 Uiso 1 1 calc R . .
C32 C 1.3594(2) 0.39379(10) 1.14000(19) 0.0294(5) Uani 1 1 d . . .
H32A H 1.3131 0.3798 1.1960 0.044 Uiso 1 1 calc R D .
H32B H 1.3957 0.4253 1.1660 0.044 Uiso 1 1 calc R . .
H32C H 1.4126 0.3674 1.1202 0.044 Uiso 1 1 calc R . .
C33 C 1.2093(2) 0.44952(10) 1.0731(2) 0.0361(6) Uani 1 1 d . . .
H33A H 1.1645 0.4365 1.1312 0.054 Uiso 1 1 calc R D .
H33B H 1.1643 0.4574 1.0114 0.054 Uiso 1 1 calc R . .
H33C H 1.2464 0.4814 1.0959 0.054 Uiso 1 1 calc R . .
C34 C 0.84312(16) 0.26849(8) 1.02449(15) 0.0157(4) Uani 1 1 d . D .
C35 C 0.91539(16) 0.28935(8) 1.09748(15) 0.0158(4) Uani 1 1 d . . .
C36 C 0.88708(16) 0.33448(8) 1.15115(15) 0.0175(4) Uani 1 1 d . D .
H36 H 0.9361 0.3488 1.2009 0.021 Uiso 1 1 calc R . .
C37 C 0.78974(16) 0.35984(8) 1.13532(15) 0.0174(4) Uani 1 1 d . . .
C38 C 0.72013(16) 0.33776(8) 1.06196(15) 0.0173(4) Uani 1 1 d . D .
H38 H 0.6532 0.3543 1.0495 0.021 Uiso 1 1 calc R . .
C39 C 0.74477(16) 0.29231(8) 1.00590(15) 0.0162(4) Uani 1 1 d . . .
C40 C 0.66594(16) 0.27155(8) 0.92455(15) 0.0169(4) Uani 1 1 d . D .
H40A H 0.6736 0.2330 0.9193 0.020 Uiso 1 1 calc R . .
H40B H 0.5922 0.2793 0.9485 0.020 Uiso 1 1 calc R . .
C41 C 0.76397(18) 0.40958(9) 1.19780(17) 0.0235(5) Uani 1 1 d . D .
C42 C 0.8470(2) 0.45147(9) 1.1731(2) 0.0317(5) Uani 1 1 d . . .
H42A H 0.8464 0.4590 1.0968 0.048 Uiso 1 1 calc R D .
H42B H 0.9180 0.4389 1.1939 0.048 Uiso 1 1 calc R . .
H42C H 0.8300 0.4834 1.2127 0.048 Uiso 1 1 calc R . .
C43 C 0.7660(2) 0.39696(11) 1.31667(18) 0.0321(5) Uani 1 1 d . . .
H43A H 0.8368 0.3836 1.3362 0.048 Uiso 1 1 calc R D .
H43B H 0.7118 0.3704 1.3325 0.048 Uiso 1 1 calc R . .
H43C H 0.7507 0.4288 1.3574 0.048 Uiso 1 1 calc R . .
C44 C 0.6534(2) 0.43105(12) 1.1710(2) 0.0430(7) Uani 1 1 d . . .
H44A H 0.6401 0.4628 1.2126 0.065 Uiso 1 1 calc R D .
H44B H 0.5991 0.4047 1.1881 0.065 Uiso 1 1 calc R . .
H44C H 0.6500 0.4394 1.0951 0.065 Uiso 1 1 calc R . .
H1O H 0.864(3) 0.2245(12) 0.742(3) 0.047(9) Uiso 1 1 d . . .
H2O H 1.039(3) 0.2236(14) 0.758(3) 0.056(11) Uiso 1 1 d . . .
H3O H 1.011(3) 0.2192(14) 0.934(3) 0.062(11) Uiso 1 1 d . . .
H4O H 0.837(4) 0.2208(17) 0.915(4) 0.093(15) Uiso 1 1 d . . .
C8 C 0.5830(3) 0.41535(12) 0.6636(2) 0.0218(5) Uani 0.90 1 d PD D 21
C9 C 0.6050(3) 0.45807(11) 0.7459(2) 0.0354(6) Uani 0.90 1 d PD D 21
H9A H 0.6813 0.4668 0.7455 0.053 Uiso 0.90 1 calc PR D 21
H9B H 0.5847 0.4454 0.8165 0.053 Uiso 0.90 1 calc PR D 21
H9C H 0.5631 0.4893 0.7285 0.053 Uiso 0.90 1 calc PR D 21
C10 C 0.4638(2) 0.40217(12) 0.6632(2) 0.0307(6) Uani 0.90 1 d PD D 21
H10A H 0.4225 0.4337 0.6465 0.046 Uiso 0.90 1 calc PR D 21
H10B H 0.4429 0.3891 0.7334 0.046 Uiso 0.90 1 calc PR D 21
H10C H 0.4496 0.3753 0.6096 0.046 Uiso 0.90 1 calc PR D 21
C11 C 0.6120(3) 0.43692(13) 0.5541(2) 0.0389(7) Uani 0.90 1 d PD D 21
H11A H 0.6888 0.4444 0.5515 0.058 Uiso 0.90 1 calc PR D 21
H11B H 0.5718 0.4692 0.5410 0.058 Uiso 0.90 1 calc PR D 21
H11C H 0.5940 0.4110 0.4996 0.058 Uiso 0.90 1 calc PR D 21
C8A C 0.5896(19) 0.4151(8) 0.6474(19) 0.0218(5) Uani 0.10 1 d PD D -22
C9A C 0.5081(19) 0.4350(9) 0.7292(19) 0.0354(6) Uani 0.10 1 d PD D -22
H9A1 H 0.4757 0.4675 0.7035 0.053 Uiso 0.10 1 calc PR D -22
H9A2 H 0.5444 0.4416 0.7969 0.053 Uiso 0.10 1 calc PR D -22
H9A3 H 0.4523 0.4085 0.7395 0.053 Uiso 0.10 1 calc PR D -22
C10A C 0.5277(18) 0.4015(10) 0.5455(16) 0.0307(6) Uani 0.10 1 d PD D -22
H10D H 0.4900 0.4327 0.5198 0.046 Uiso 0.10 1 calc PR D -22
H10E H 0.4758 0.3737 0.5607 0.046 Uiso 0.10 1 calc PR D -22
H10F H 0.5779 0.3894 0.4910 0.046 Uiso 0.10 1 calc PR D -22
C11A C 0.6716(19) 0.4580(9) 0.622(2) 0.0389(7) Uani 0.10 1 d PD D -22
H11D H 0.7100 0.4490 0.5568 0.058 Uiso 0.10 1 calc PR D -22
H11E H 0.7227 0.4609 0.6810 0.058 Uiso 0.10 1 calc PR D -22
H11F H 0.6347 0.4915 0.6127 0.058 Uiso 0.10 1 calc PR D -22

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1G 0.0505(18) 0.079(3) 0.0497(14) -0.009(3) 0.0014(14) -0.001(3)
O2G 0.138(6) 0.069(3) 0.185(8) 0.007(5) 0.020(5) -0.001(4)
C1G 0.060(5) 0.060(3) 0.096(8) -0.026(4) 0.021(5) -0.009(4)
O1H 0.0505(18) 0.079(3) 0.0497(14) -0.009(3) 0.0014(14) -0.001(3)
O2H 0.138(6) 0.069(3) 0.185(8) 0.007(5) 0.020(5) -0.001(4)
C1H 0.060(5) 0.060(3) 0.096(8) -0.026(4) 0.021(5) -0.009(4)
O1J 0.0505(18) 0.079(3) 0.0497(14) -0.009(3) 0.0014(14) -0.001(3)
O2J 0.138(6) 0.069(3) 0.185(8) 0.007(5) 0.020(5) -0.001(4)
C1J 0.060(5) 0.060(3) 0.096(8) -0.026(4) 0.021(5) -0.009(4)
O1 0.0183(7) 0.0219(8) 0.0190(7) 0.0003(6) 0.0026(6) 0.0010(6)
O2 0.0207(8) 0.0213(8) 0.0176(7) 0.0011(6) -0.0015(6) -0.0006(6)
O3 0.0213(8) 0.0207(7) 0.0190(7) 0.0004(6) 0.0011(6) -0.0007(6)
O4 0.0227(8) 0.0207(8) 0.0178(7) -0.0012(6) 0.0004(6) 0.0000(6)
C1 0.0138(9) 0.0195(10) 0.0135(8) -0.0027(7) -0.0024(7) -0.0035(8)
C2 0.0142(9) 0.0227(10) 0.0106(8) -0.0015(7) -0.0003(7) -0.0064(8)
C3 0.0137(9) 0.0255(11) 0.0128(8) -0.0032(7) 0.0013(7) -0.0026(8)
C4 0.0150(9) 0.0221(10) 0.0147(9) -0.0011(7) -0.0008(7) -0.0011(8)
C5 0.0159(9) 0.0245(10) 0.0127(8) 0.0001(7) -0.0004(7) -0.0047(8)
C6 0.0136(9) 0.0217(10) 0.0121(8) -0.0030(7) -0.0006(7) -0.0046(8)
C7 0.0156(9) 0.0245(10) 0.0112(8) -0.0037(7) -0.0016(7) -0.0004(8)
C12 0.0152(9) 0.0184(9) 0.0136(8) -0.0043(7) 0.0022(7) 0.0020(7)
C13 0.0140(9) 0.0211(10) 0.0110(8) -0.0047(7) 0.0021(7) 0.0011(8)
C14 0.0172(9) 0.0233(10) 0.0125(8) -0.0025(7) -0.0010(7) 0.0040(8)
C15 0.0169(9) 0.0191(10) 0.0145(9) -0.0020(7) 0.0010(7) 0.0019(8)
C16 0.0146(9) 0.0221(10) 0.0141(9) -0.0035(7) -0.0001(7) 0.0005(8)
C17 0.0149(9) 0.0217(10) 0.0109(8) -0.0030(7) 0.0010(7) 0.0043(8)
C18 0.0125(9) 0.0227(10) 0.0143(8) -0.0002(8) 0.0015(7) 0.0034(8)
C19 0.0205(10) 0.0212(10) 0.0220(10) 0.0019(8) -0.0022(8) -0.0006(8)
C20 0.0347(13) 0.0252(12) 0.0335(13) -0.0036(10) 0.0023(11) -0.0047(10)
C21 0.0298(13) 0.0362(14) 0.0393(14) 0.0167(11) -0.0115(11) -0.0044(11)
C22 0.0297(12) 0.0339(13) 0.0238(11) 0.0062(10) 0.0083(9) 0.0007(10)
C23 0.0147(9) 0.0193(10) 0.0145(8) 0.0025(7) -0.0003(7) 0.0035(8)
C24 0.0142(9) 0.0224(10) 0.0131(8) 0.0006(7) 0.0004(7) 0.0060(8)
C25 0.0178(10) 0.0241(11) 0.0136(9) 0.0026(8) 0.0018(7) 0.0015(8)
C26 0.0196(10) 0.0216(10) 0.0139(9) 0.0012(7) -0.0007(8) 0.0015(8)
C27 0.0189(10) 0.0242(10) 0.0123(8) 0.0004(7) 0.0002(7) 0.0016(8)
C28 0.0135(9) 0.0226(10) 0.0127(8) 0.0038(7) -0.0001(7) 0.0040(8)
C29 0.0178(9) 0.0220(10) 0.0118(8) 0.0053(7) -0.0006(7) 0.0016(8)
C30 0.0276(11) 0.0229(11) 0.0179(9) -0.0010(8) 0.0031(8) -0.0050(9)
C31 0.0511(17) 0.0374(15) 0.0297(13) -0.0043(11) 0.0125(12) -0.0224(13)
C32 0.0290(12) 0.0328(13) 0.0263(11) -0.0041(10) -0.0055(10) -0.0068(10)
C33 0.0410(15) 0.0272(13) 0.0401(14) -0.0064(11) -0.0008(12) 0.0029(11)
C34 0.0159(9) 0.0191(10) 0.0121(8) 0.0024(7) 0.0043(7) -0.0028(8)
C35 0.0151(9) 0.0215(10) 0.0109(8) 0.0059(7) 0.0025(7) -0.0013(8)
C36 0.0153(9) 0.0246(10) 0.0125(8) 0.0028(7) -0.0008(7) -0.0031(8)
C37 0.0182(10) 0.0205(10) 0.0136(8) 0.0003(7) 0.0009(7) -0.0011(8)
C38 0.0144(9) 0.0238(10) 0.0136(9) 0.0033(8) 0.0000(7) 0.0003(8)
C39 0.0154(9) 0.0221(10) 0.0112(8) 0.0042(7) 0.0005(7) -0.0050(8)
C40 0.0149(9) 0.0229(10) 0.0127(8) 0.0004(7) 0.0010(7) -0.0046(8)
C41 0.0224(11) 0.0266(11) 0.0216(10) -0.0064(9) -0.0030(8) 0.0033(9)
C42 0.0395(14) 0.0250(12) 0.0307(12) -0.0026(10) -0.0014(11) -0.0039(11)
C43 0.0367(14) 0.0397(14) 0.0200(10) -0.0093(10) 0.0065(10) -0.0025(11)
C44 0.0335(14) 0.0426(16) 0.0530(17) -0.0229(13) -0.0143(13) 0.0162(12)
C8 0.0197(11) 0.0274(11) 0.0183(13) 0.0024(9) 0.0044(10) 0.0036(9)
C9 0.0397(16) 0.0266(14) 0.0399(16) -0.0069(12) -0.0012(13) 0.0035(12)
C10 0.0210(12) 0.0419(16) 0.0291(13) 0.0019(12) -0.0019(10) 0.0075(11)
C11 0.0440(17) 0.0416(17) 0.0312(14) 0.0158(13) 0.0135(13) 0.0204(14)
C8A 0.0197(11) 0.0274(11) 0.0183(13) 0.0024(9) 0.0044(10) 0.0036(9)
C9A 0.0397(16) 0.0266(14) 0.0399(16) -0.0069(12) -0.0012(13) 0.0035(12)
C10A 0.0210(12) 0.0419(16) 0.0291(13) 0.0019(12) -0.0019(10) 0.0075(11)
C11A 0.0440(17) 0.0416(17) 0.0312(14) 0.0158(13) 0.0135(13) 0.0204(14)

_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
O1G C1G 1.1595 . ?
O2G C1G 1.1595 . ?
O1H C1H 1.1595 . ?
O2H C1H 1.1596 . ?
O1J C1J 1.1596 . ?
O2J C1J 1.1595 . ?
O1 C1 1.377(3) . ?
O2 C12 1.378(3) . ?
O3 C23 1.382(3) . ?
O4 C34 1.381(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.384(3) . ?
C2 C40 1.514(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.390(3) . ?
C4 C8 1.525(3) . ?
C4 C8A 1.539(17) . ?
C5 C6 1.393(3) . ?
C6 C7 1.514(3) . ?
C7 C13 1.517(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.396(3) . ?
C15 C19 1.525(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.518(3) . ?
C18 C24 1.518(3) . ?
C19 C21 1.522(3) . ?
C19 C20 1.532(3) . ?
C19 C22 1.531(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.391(3) . ?
C26 C30 1.529(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.515(3) . ?
C29 C35 1.511(3) . ?
C30 C33 1.531(3) . ?
C30 C32 1.530(3) . ?
C30 C31 1.533(3) . ?
C34 C39 1.392(3) . ?
C34 C35 1.395(3) . ?
C35 C36 1.382(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.389(3) . ?
C37 C41 1.529(3) . ?
C38 C39 1.393(3) . ?
C39 C40 1.517(3) . ?
C41 C42 1.523(3) . ?
C41 C44 1.525(3) . ?
C41 C43 1.532(3) . ?
C8 C10 1.529(4) . ?
C8 C11 1.529(4) . ?
C8 C9 1.530(4) . ?
C8A C11A 1.534(19) . ?
C8A C9A 1.536(18) . ?
C8A C10A 1.538(19) . ?

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
O2G C1G O1G 180.0(5) . . ?
O1H C1H O2H 180.0 . . ?
O2J C1J O1J 180.0(11) . . ?
O1 C1 C2 117.60(18) . . ?
O1 C1 C6 120.97(18) . . ?
C2 C1 C6 121.41(19) . . ?
C3 C2 C1 118.34(18) . . ?
C3 C2 C40 120.30(18) . . ?
C1 C2 C40 121.33(19) . . ?
C2 C3 C4 122.75(19) . . ?
C5 C4 C3 116.68(19) . . ?
C5 C4 C8 123.72(19) . . ?
C3 C4 C8 119.59(19) . . ?
C5 C4 C8A 115.5(9) . . ?
C3 C4 C8A 127.7(9) . . ?
C8 C4 C8A 8.2(10) . . ?
C4 C5 C6 122.92(19) . . ?
C5 C6 C1 117.89(18) . . ?
C5 C6 C7 119.98(18) . . ?
C1 C6 C7 122.12(18) . . ?
C6 C7 C13 112.75(16) . . ?
O2 C12 C13 117.84(17) . . ?
O2 C12 C17 120.98(17) . . ?
C13 C12 C17 121.17(19) . . ?
C12 C13 C14 118.53(18) . . ?
C12 C13 C7 121.49(18) . . ?
C14 C13 C7 119.95(18) . . ?
C15 C14 C13 122.45(18) . . ?
C14 C15 C16 116.82(19) . . ?
C14 C15 C19 123.17(18) . . ?
C16 C15 C19 120.01(18) . . ?
C17 C16 C15 122.75(19) . . ?
C16 C17 C12 118.26(18) . . ?
C16 C17 C18 119.64(18) . . ?
C12 C17 C18 122.10(18) . . ?
C17 C18 C24 112.63(16) . . ?
C21 C19 C15 112.38(18) . . ?
C21 C19 C20 108.5(2) . . ?
C15 C19 C20 109.02(18) . . ?
C21 C19 C22 107.9(2) . . ?
C15 C19 C22 109.48(18) . . ?
C20 C19 C22 109.53(19) . . ?
O3 C23 C24 117.98(18) . . ?
O3 C23 C28 120.92(18) . . ?
C24 C23 C28 121.09(19) . . ?
C25 C24 C23 118.60(18) . . ?
C25 C24 C18 119.83(18) . . ?
C23 C24 C18 121.55(19) . . ?
C24 C25 C26 122.11(19) . . ?
C27 C26 C25 117.01(19) . . ?
C27 C26 C30 119.45(18) . . ?
C25 C26 C30 123.55(19) . . ?
C28 C27 C26 123.14(19) . . ?
C27 C28 C23 118.06(19) . . ?
C27 C28 C29 119.85(18) . . ?
C23 C28 C29 122.02(19) . . ?
C35 C29 C28 111.51(16) . . ?
C26 C30 C33 109.72(19) . . ?
C26 C30 C32 109.25(18) . . ?
C33 C30 C32 109.63(19) . . ?
C26 C30 C31 112.18(18) . . ?
C33 C30 C31 108.4(2) . . ?
C32 C30 C31 107.6(2) . . ?
O4 C34 C39 121.38(17) . . ?
O4 C34 C35 117.51(18) . . ?
C39 C34 C35 121.09(19) . . ?
C36 C35 C34 118.33(19) . . ?
C36 C35 C29 120.15(18) . . ?
C34 C35 C29 121.44(18) . . ?
C35 C36 C37 122.79(18) . . ?
C38 C37 C36 117.01(19) . . ?
C38 C37 C41 123.19(19) . . ?
C36 C37 C41 119.80(18) . . ?
C37 C38 C39 122.45(19) . . ?
C34 C39 C38 118.33(18) . . ?
C34 C39 C40 122.32(18) . . ?
C38 C39 C40 119.32(18) . . ?
C2 C40 C39 111.81(16) . . ?
C42 C41 C44 108.7(2) . . ?
C42 C41 C37 109.55(19) . . ?
C44 C41 C37 112.09(18) . . ?
C42 C41 C43 109.66(19) . . ?
C44 C41 C43 107.9(2) . . ?
C37 C41 C43 108.95(19) . . ?
C4 C8 C10 109.1(2) . . ?
C4 C8 C11 111.8(2) . . ?
C10 C8 C11 108.0(2) . . ?
C4 C8 C9 110.2(2) . . ?
C10 C8 C9 109.5(2) . . ?
C11 C8 C9 108.2(3) . . ?
C11A C8A C9A 110.3(18) . . ?
C11A C8A C10A 109.0(19) . . ?
C9A C8A C10A 107.5(18) . . ?
C11A C8A C4 110.1(16) . . ?
C9A C8A C4 110.0(16) . . ?
C10A C8A C4 110.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        29.65
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.060