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

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

data_C:
_database_code_depnum_ccdc_archive 'CCDC 1048933'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-iso-propylcalix[4]arene
_chemical_name_common            'form IIIp'
_chemical_formula_moiety         'C40 H48 O4'
_chemical_formula_sum            'C40 H48 O4'
_chemical_compound_source        synthesis
_chemical_melting_point          550

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         592.78

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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                   17.6812(15)
_cell_length_b                   9.5252(8)
_cell_length_c                   19.9837(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.363(2)
_cell_angle_gamma                90.00
_cell_volume                     3329.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3060
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.95
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17118
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6530
_reflns_number_gt                4449
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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.
;

_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)+(0.0563P)²+0.6212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6530
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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
O1C O 0.50300(8) 0.56662(14) 0.20950(7) 0.0251(3) Uani 1 1 d . . .
H1C H 0.4712 0.6050 0.2311 0.030 Uiso 1 1 calc R . .
C2A C 0.28747(11) 0.8532(2) 0.05042(10) 0.0196(4) Uani 1 1 d . . .
O1A O 0.30788(8) 0.69677(14) 0.14562(7) 0.0238(3) Uani 1 1 d . . .
H1A H 0.3389 0.6578 0.1234 0.029 Uiso 1 1 calc R . .
C3A C 0.26214(11) 0.9838(2) 0.02525(10) 0.0212(4) Uani 1 1 d . . .
H3A H 0.2597 1.0014 -0.0218 0.025 Uiso 1 1 calc R . .
O1D O 0.41462(8) 0.56813(14) 0.08946(7) 0.0228(3) Uani 1 1 d . . .
H1D H 0.4464 0.5566 0.1246 0.027 Uiso 1 1 calc R . .
C4A C 0.24034(11) 1.0894(2) 0.06642(10) 0.0216(5) Uani 1 1 d . . .
O1B O 0.39381(8) 0.69383(14) 0.26289(7) 0.0246(3) Uani 1 1 d . . .
H1B H 0.3607 0.6991 0.2283 0.029 Uiso 1 1 calc R . .
C5A C 0.24644(11) 1.0622(2) 0.13553(10) 0.0210(4) Uani 1 1 d . . .
H5A H 0.2327 1.1338 0.1646 0.025 Uiso 1 1 calc R . .
C6A C 0.27196(10) 0.9342(2) 0.16334(9) 0.0192(4) Uani 1 1 d . . .
C1A C 0.29006(10) 0.8295(2) 0.11940(10) 0.0192(4) Uani 1 1 d . . .
C10A C 0.27671(11) 0.9082(2) 0.23926(9) 0.0207(4) Uani 1 1 d . . .
H10A H 0.2397 0.9708 0.2572 0.025 Uiso 1 1 calc R . .
H10B H 0.2609 0.8103 0.2463 0.025 Uiso 1 1 calc R . .
C2B C 0.35551(11) 0.9319(2) 0.28010(9) 0.0195(4) Uani 1 1 d . . .
C3B C 0.37330(11) 1.0596(2) 0.31192(9) 0.0201(4) Uani 1 1 d . . .
H3B H 0.3354 1.1311 0.3081 0.024 Uiso 1 1 calc R . .
C4B C 0.44459(11) 1.0872(2) 0.34933(10) 0.0219(5) Uani 1 1 d . . .
C5B C 0.49915(11) 0.9813(2) 0.35289(10) 0.0221(5) Uani 1 1 d . . .
H5B H 0.5487 0.9990 0.3769 0.027 Uiso 1 1 calc R . .
C6B C 0.48443(11) 0.8510(2) 0.32294(10) 0.0211(4) Uani 1 1 d . . .
C1B C 0.41130(11) 0.8271(2) 0.28774(9) 0.0194(4) Uani 1 1 d . . .
C10B C 0.54577(11) 0.7378(2) 0.32920(10) 0.0238(5) Uani 1 1 d . . .
H10C H 0.5818 0.7542 0.3712 0.029 Uiso 1 1 calc R . .
H10D H 0.5212 0.6455 0.3335 0.029 Uiso 1 1 calc R . .
C3C C 0.59091(11) 0.7316(2) 0.27011(10) 0.0220(5) Uani 1 1 d . . .
C4C C 0.65840(12) 0.8070(2) 0.27212(10) 0.0245(5) Uani 1 1 d . . .
H4C H 0.6751 0.8629 0.3108 0.029 Uiso 1 1 calc R . .
C5C C 0.70248(12) 0.8044(2) 0.22007(10) 0.0240(5) Uani 1 1 d . B .
C6C C 0.67533(11) 0.7249(2) 0.16287(10) 0.0214(5) Uani 1 1 d . . .
H6C H 0.7039 0.7232 0.1261 0.026 Uiso 1 1 calc R . .
C7C C 0.60798(11) 0.6482(2) 0.15788(10) 0.0203(4) Uani 1 1 d . . .
C2C C 0.56732(11) 0.6506(2) 0.21244(10) 0.0205(4) Uani 1 1 d . . .
C11C C 0.57948(11) 0.5670(2) 0.09367(9) 0.0201(4) Uani 1 1 d . . .
H11A H 0.5531 0.4809 0.1057 0.024 Uiso 1 1 calc R . .
H11B H 0.6238 0.5380 0.0719 0.024 Uiso 1 1 calc R . .
C2D C 0.52469(11) 0.65267(19) 0.04332(9) 0.0179(4) Uani 1 1 d . . .
C3D C 0.55289(11) 0.73524(19) -0.00461(10) 0.0194(4) Uani 1 1 d . . .
H3D H 0.6064 0.7351 -0.0060 0.023 Uiso 1 1 calc R . .
C4D C 0.50605(11) 0.81833(19) -0.05071(10) 0.0194(4) Uani 1 1 d . . .
C5D C 0.42833(11) 0.81978(19) -0.04632(9) 0.0183(4) Uani 1 1 d . . .
H5D H 0.3955 0.8781 -0.0762 0.022 Uiso 1 1 calc R . .
C6D C 0.39706(11) 0.7380(2) 0.00076(10) 0.0190(4) Uani 1 1 d . . .
C1D C 0.44623(11) 0.65410(19) 0.04469(9) 0.0172(4) Uani 1 1 d . . .
C10D C 0.31159(11) 0.7420(2) 0.00313(10) 0.0201(4) Uani 1 1 d . . .
H10E H 0.2952 0.6488 0.0177 0.024 Uiso 1 1 calc R . .
H10F H 0.2846 0.7595 -0.0431 0.024 Uiso 1 1 calc R . .
C7A C 0.20542(12) 1.2246(2) 0.03586(10) 0.0268(5) Uani 1 1 d . . .
H7A H 0.2142 1.2276 -0.0124 0.032 Uiso 1 1 calc R . .
C7B C 0.46145(12) 1.2233(2) 0.38757(11) 0.0255(5) Uani 1 1 d . . .
H7B H 0.5177 1.2261 0.4037 0.031 Uiso 1 1 calc R . .
C8C C 0.77954(12) 0.8789(2) 0.22876(11) 0.0285(5) Uani 1 1 d . . .
H8C H 0.7720 0.9740 0.2479 0.034 Uiso 1 1 calc R A 1
C7D C 0.54075(12) 0.8957(2) -0.10529(10) 0.0227(5) Uani 1 1 d . . .
H7D H 0.5907 0.9354 -0.0836 0.027 Uiso 1 1 calc R . .
C8A C 0.11880(13) 1.2226(2) 0.03631(12) 0.0387(6) Uani 1 1 d . . .
H8A1 H 0.0964 1.1420 0.0101 0.058 Uiso 1 1 calc R . .
H8A2 H 0.0963 1.3095 0.0161 0.058 Uiso 1 1 calc R . .
H8A3 H 0.1084 1.2149 0.0830 0.058 Uiso 1 1 calc R . .
C9A C 0.24011(13) 1.3573(2) 0.07026(11) 0.0308(5) Uani 1 1 d . . .
H9A1 H 0.2321 1.3576 0.1178 0.046 Uiso 1 1 calc R . .
H9A2 H 0.2155 1.4400 0.0474 0.046 Uiso 1 1 calc R . .
H9A3 H 0.2950 1.3598 0.0677 0.046 Uiso 1 1 calc R . .
C8B C 0.44153(13) 1.3531(2) 0.34398(12) 0.0349(6) Uani 1 1 d . . .
H8B1 H 0.4688 1.3500 0.3047 0.052 Uiso 1 1 calc R . .
H8B2 H 0.4566 1.4376 0.3706 0.052 Uiso 1 1 calc R . .
H8B3 H 0.3863 1.3553 0.3286 0.052 Uiso 1 1 calc R . .
C9B C 0.42084(13) 1.2264(2) 0.45026(11) 0.0358(6) Uani 1 1 d . . .
H9B1 H 0.3654 1.2230 0.4362 0.054 Uiso 1 1 calc R . .
H9B2 H 0.4343 1.3130 0.4757 0.054 Uiso 1 1 calc R . .
H9B3 H 0.4369 1.1452 0.4790 0.054 Uiso 1 1 calc R . .
C9C C 0.8426(7) 0.7848(13) 0.2570(3) 0.0404(11) Uani 0.54 1 d PD B 2
H9C1 H 0.8325 0.7475 0.3005 0.061 Uiso 0.54 1 calc PR B 2
H9C2 H 0.8908 0.8374 0.2636 0.061 Uiso 0.54 1 calc PR B 2
H9C3 H 0.8465 0.7070 0.2256 0.061 Uiso 0.54 1 calc PR B 2
C9CD C 0.8361(8) 0.7953(16) 0.2830(4) 0.0404(11) Uani 0.46 1 d PD B 1
H9C4 H 0.8860 0.8420 0.2898 0.061 Uiso 0.46 1 calc PR B 1
H9C5 H 0.8419 0.6992 0.2671 0.061 Uiso 0.46 1 calc PR B 1
H9C6 H 0.8154 0.7928 0.3259 0.061 Uiso 0.46 1 calc PR B 1
C1CD C 0.8154(10) 0.8999(15) 0.1632(10) 0.053(4) Uani 0.46 1 d P B 1
H1C1 H 0.7811 0.9571 0.1312 0.080 Uiso 0.46 1 calc PR B 1
H1C2 H 0.8230 0.8083 0.1429 0.080 Uiso 0.46 1 calc PR B 1
H1C3 H 0.8647 0.9477 0.1740 0.080 Uiso 0.46 1 calc PR B 1
C10C C 0.7947(8) 0.9448(13) 0.1634(8) 0.039(2) Uani 0.54 1 d P B 2
H10G H 0.8444 0.9924 0.1706 0.059 Uiso 0.54 1 calc PR B 2
H10H H 0.7545 1.0131 0.1481 0.059 Uiso 0.54 1 calc PR B 2
H10I H 0.7952 0.8717 0.1289 0.059 Uiso 0.54 1 calc PR B 2
C8D C 0.55790(12) 0.7922(2) -0.15980(10) 0.0270(5) Uani 1 1 d . . .
H8D1 H 0.5905 0.7165 -0.1387 0.040 Uiso 1 1 calc R . .
H8D2 H 0.5843 0.8414 -0.1928 0.040 Uiso 1 1 calc R . .
H8D3 H 0.5099 0.7526 -0.1828 0.040 Uiso 1 1 calc R . .
C9D C 0.49287(12) 1.0174(2) -0.13737(11) 0.0288(5) Uani 1 1 d . . .
H9D1 H 0.4460 0.9810 -0.1639 0.043 Uiso 1 1 calc R . .
H9D2 H 0.5222 1.0700 -0.1671 0.043 Uiso 1 1 calc R . .
H9D3 H 0.4796 1.0798 -0.1018 0.043 Uiso 1 1 calc R . .


_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
O1C C2C 1.384(2) . ?
O1C H1C 0.8400 . ?
C2A C3A 1.391(3) . ?
C2A C1A 1.391(3) . ?
C2A C10D 1.521(3) . ?
O1A C1A 1.387(2) . ?
O1A H1A 0.8400 . ?
C3A C4A 1.389(3) . ?
C3A H3A 0.9500 . ?
O1D C1D 1.389(2) . ?
O1D H1D 0.8400 . ?
C4A C5A 1.394(3) . ?
C4A C7A 1.517(3) . ?
O1B C1B 1.381(2) . ?
O1B H1B 0.8400 . ?
C5A C6A 1.388(3) . ?
C5A H5A 0.9500 . ?
C6A C1A 1.396(3) . ?
C6A C10A 1.527(3) . ?
C10A C2B 1.526(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C2B C3B 1.387(3) . ?
C2B C1B 1.396(3) . ?
C3B C4B 1.394(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(3) . ?
C4B C7B 1.512(3) . ?
C5B C6B 1.386(3) . ?
C5B H5B 0.9500 . ?
C6B C1B 1.398(3) . ?
C6B C10B 1.522(3) . ?
C10B C3C 1.519(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C3C C4C 1.389(3) . ?
C3C C2C 1.399(3) . ?
C4C C5C 1.388(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.397(3) . ?
C5C C8C 1.524(3) . ?
C6C C7C 1.388(3) . ?
C6C H6C 0.9500 . ?
C7C C2C 1.391(3) . ?
C7C C11C 1.520(3) . ?
C11C C2D 1.527(3) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C2D C3D 1.387(3) . ?
C2D C1D 1.392(3) . ?
C3D C4D 1.392(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.390(3) . ?
C4D C7D 1.518(3) . ?
C5D C6D 1.396(3) . ?
C5D H5D 0.9500 . ?
C6D C1D 1.394(3) . ?
C6D C10D 1.519(3) . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C7A C9A 1.525(3) . ?
C7A C8A 1.533(3) . ?
C7A H7A 1.0000 . ?
C7B C8B 1.524(3) . ?
C7B C9B 1.532(3) . ?
C7B H7B 1.0000 . ?
C8C C9C 1.478(12) . ?
C8C C10C 1.509(17) . ?
C8C C1CD 1.55(2) . ?
C8C C9CD 1.579(14) . ?
C8C H8C 1.0000 . ?
C7D C9D 1.521(3) . ?
C7D C8D 1.532(3) . ?
C7D H7D 1.0000 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C9CD H9C4 0.9800 . ?
C9CD H9C5 0.9800 . ?
C9CD H9C6 0.9800 . ?
C1CD H1C1 0.9800 . ?
C1CD H1C2 0.9800 . ?
C1CD H1C3 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 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
C2C O1C H1C 109.5 . . ?
C3A C2A C1A 117.80(18) . . ?
C3A C2A C10D 120.18(17) . . ?
C1A C2A C10D 122.02(18) . . ?
C1A O1A H1A 109.5 . . ?
C4A C3A C2A 122.41(18) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C1D O1D H1D 109.5 . . ?
C3A C4A C5A 117.64(18) . . ?
C3A C4A C7A 120.52(17) . . ?
C5A C4A C7A 121.67(18) . . ?
C1B O1B H1B 109.5 . . ?
C6A C5A C4A 122.26(18) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C5A C6A C1A 117.83(18) . . ?
C5A C6A C10A 120.49(18) . . ?
C1A C6A C10A 121.63(18) . . ?
O1A C1A C2A 119.71(17) . . ?
O1A C1A C6A 118.28(17) . . ?
C2A C1A C6A 121.95(18) . . ?
C2B C10A C6A 114.93(16) . . ?
C2B C10A H10A 108.5 . . ?
C6A C10A H10A 108.5 . . ?
C2B C10A H10B 108.5 . . ?
C6A C10A H10B 108.5 . . ?
H10A C10A H10B 107.5 . . ?
C3B C2B C1B 117.88(18) . . ?
C3B C2B C10A 120.23(18) . . ?
C1B C2B C10A 121.88(18) . . ?
C2B C3B C4B 122.54(19) . . ?
C2B C3B H3B 118.7 . . ?
C4B C3B H3B 118.7 . . ?
C5B C4B C3B 117.23(19) . . ?
C5B C4B C7B 120.77(18) . . ?
C3B C4B C7B 121.93(18) . . ?
C6B C5B C4B 122.82(18) . . ?
C6B C5B H5B 118.6 . . ?
C4B C5B H5B 118.6 . . ?
C5B C6B C1B 117.74(18) . . ?
C5B C6B C10B 120.82(18) . . ?
C1B C6B C10B 121.44(18) . . ?
O1B C1B C2B 120.02(17) . . ?
O1B C1B C6B 118.24(17) . . ?
C2B C1B C6B 121.68(18) . . ?
C3C C10B C6B 114.33(16) . . ?
C3C C10B H10C 108.7 . . ?
C6B C10B H10C 108.7 . . ?
C3C C10B H10D 108.7 . . ?
C6B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
C4C C3C C2C 117.46(19) . . ?
C4C C3C C10B 120.26(18) . . ?
C2C C3C C10B 122.27(19) . . ?
C5C C4C C3C 122.87(19) . . ?
C5C C4C H4C 118.6 . . ?
C3C C4C H4C 118.6 . . ?
C4C C5C C6C 117.38(19) . . ?
C4C C5C C8C 119.76(18) . . ?
C6C C5C C8C 122.75(19) . . ?
C7C C6C C5C 122.22(19) . . ?
C7C C6C H6C 118.9 . . ?
C5C C6C H6C 118.9 . . ?
C6C C7C C2C 118.11(18) . . ?
C6C C7C C11C 120.26(18) . . ?
C2C C7C C11C 121.62(18) . . ?
O1C C2C C7C 118.20(17) . . ?
O1C C2C C3C 119.88(18) . . ?
C7C C2C C3C 121.90(19) . . ?
C7C C11C C2D 112.64(15) . . ?
C7C C11C H11A 109.1 . . ?
C2D C11C H11A 109.1 . . ?
C7C C11C H11B 109.1 . . ?
C2D C11C H11B 109.1 . . ?
H11A C11C H11B 107.8 . . ?
C3D C2D C1D 117.88(17) . . ?
C3D C2D C11C 120.04(17) . . ?
C1D C2D C11C 122.06(17) . . ?
C2D C3D C4D 122.70(18) . . ?
C2D C3D H3D 118.7 . . ?
C4D C3D H3D 118.7 . . ?
C5D C4D C3D 117.54(18) . . ?
C5D C4D C7D 123.17(17) . . ?
C3D C4D C7D 119.20(17) . . ?
C4D C5D C6D 121.95(18) . . ?
C4D C5D H5D 119.0 . . ?
C6D C5D H5D 119.0 . . ?
C1D C6D C5D 118.20(18) . . ?
C1D C6D C10D 121.77(18) . . ?
C5D C6D C10D 120.03(17) . . ?
O1D C1D C2D 120.18(17) . . ?
O1D C1D C6D 118.11(17) . . ?
C2D C1D C6D 121.69(18) . . ?
C6D C10D C2A 114.00(15) . . ?
C6D C10D H10E 108.8 . . ?
C2A C10D H10E 108.8 . . ?
C6D C10D H10F 108.8 . . ?
C2A C10D H10F 108.8 . . ?
H10E C10D H10F 107.6 . . ?
C4A C7A C9A 114.12(17) . . ?
C4A C7A C8A 109.61(18) . . ?
C9A C7A C8A 110.14(18) . . ?
C4A C7A H7A 107.6 . . ?
C9A C7A H7A 107.6 . . ?
C8A C7A H7A 107.6 . . ?
C4B C7B C8B 113.24(17) . . ?
C4B C7B C9B 110.39(18) . . ?
C8B C7B C9B 110.78(18) . . ?
C4B C7B H7B 107.4 . . ?
C8B C7B H7B 107.4 . . ?
C9B C7B H7B 107.4 . . ?
C9C C8C C10C 111.3(5) . . ?
C9C C8C C5C 112.0(5) . . ?
C10C C8C C5C 111.3(6) . . ?
C9C C8C C1CD 91.3(6) . . ?
C5C C8C C1CD 115.6(7) . . ?
C10C C8C C9CD 129.1(6) . . ?
C5C C8C C9CD 108.0(5) . . ?
C1CD C8C C9CD 110.5(7) . . ?
C9C C8C H8C 122.6 . . ?
C10C C8C H8C 90.3 . . ?
C5C C8C H8C 107.4 . . ?
C1CD C8C H8C 107.4 . . ?
C9CD C8C H8C 107.4 . . ?
C4D C7D C9D 114.50(17) . . ?
C4D C7D C8D 109.93(16) . . ?
C9D C7D C8D 110.27(17) . . ?
C4D C7D H7D 107.3 . . ?
C9D C7D H7D 107.3 . . ?
C8D C7D H7D 107.3 . . ?
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 . . ?
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 . . ?
C8C C9C H9C1 109.5 . . ?
C8C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C8C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C8C C9CD H9C4 109.5 . . ?
C8C C9CD H9C5 109.5 . . ?
H9C4 C9CD H9C5 109.5 . . ?
C8C C9CD H9C6 109.5 . . ?
H9C4 C9CD H9C6 109.5 . . ?
H9C5 C9CD H9C6 109.5 . . ?
C8C C1CD H1C1 109.5 . . ?
C8C C1CD H1C2 109.5 . . ?
H1C1 C1CD H1C2 109.5 . . ?
C8C C1CD H1C3 109.5 . . ?
H1C1 C1CD H1C3 109.5 . . ?
H1C2 C1CD H1C3 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7D C9D H9D1 109.5 . . ?
C7D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 0.5(3) . . . . ?
C10D C2A C3A C4A -179.23(18) . . . . ?
C2A C3A C4A C5A 1.7(3) . . . . ?
C2A C3A C4A C7A -173.66(18) . . . . ?
C3A C4A C5A C6A -1.1(3) . . . . ?
C7A C4A C5A C6A 174.16(18) . . . . ?
C4A C5A C6A C1A -1.6(3) . . . . ?
C4A C5A C6A C10A -179.16(17) . . . . ?
C3A C2A C1A O1A 173.83(16) . . . . ?
C10D C2A C1A O1A -6.4(3) . . . . ?
C3A C2A C1A C6A -3.3(3) . . . . ?
C10D C2A C1A C6A 176.38(17) . . . . ?
C5A C6A C1A O1A -173.35(16) . . . . ?
C10A C6A C1A O1A 4.2(3) . . . . ?
C5A C6A C1A C2A 3.9(3) . . . . ?
C10A C6A C1A C2A -178.58(17) . . . . ?
C5A C6A C10A C2B -96.5(2) . . . . ?
C1A C6A C10A C2B 86.0(2) . . . . ?
C6A C10A C2B C3B 95.7(2) . . . . ?
C6A C10A C2B C1B -85.3(2) . . . . ?
C1B C2B C3B C4B 1.5(3) . . . . ?
C10A C2B C3B C4B -179.42(17) . . . . ?
C2B C3B C4B C5B 1.2(3) . . . . ?
C2B C3B C4B C7B -175.86(18) . . . . ?
C3B C4B C5B C6B -2.0(3) . . . . ?
C7B C4B C5B C6B 175.03(19) . . . . ?
C4B C5B C6B C1B 0.1(3) . . . . ?
C4B C5B C6B C10B -179.06(18) . . . . ?
C3B C2B C1B O1B 173.42(17) . . . . ?
C10A C2B C1B O1B -5.6(3) . . . . ?
C3B C2B C1B C6B -3.6(3) . . . . ?
C10A C2B C1B C6B 177.41(17) . . . . ?
C5B C6B C1B O1B -174.27(17) . . . . ?
C10B C6B C1B O1B 4.9(3) . . . . ?
C5B C6B C1B C2B 2.8(3) . . . . ?
C10B C6B C1B C2B -178.05(18) . . . . ?
C5B C6B C10B C3C -95.3(2) . . . . ?
C1B C6B C10B C3C 85.6(2) . . . . ?
C6B C10B C3C C4C 92.0(2) . . . . ?
C6B C10B C3C C2C -88.5(2) . . . . ?
C2C C3C C4C C5C -0.3(3) . . . . ?
C10B C3C C4C C5C 179.29(18) . . . . ?
C3C C4C C5C C6C 1.9(3) . . . . ?
C3C C4C C5C C8C -174.26(18) . . . . ?
C4C C5C C6C C7C -1.4(3) . . . . ?
C8C C5C C6C C7C 174.65(18) . . . . ?
C5C C6C C7C C2C -0.7(3) . . . . ?
C5C C6C C7C C11C 178.04(17) . . . . ?
C6C C7C C2C O1C -175.61(16) . . . . ?
C11C C7C C2C O1C 5.6(3) . . . . ?
C6C C7C C2C C3C 2.5(3) . . . . ?
C11C C7C C2C C3C -176.22(17) . . . . ?
C4C C3C C2C O1C 176.06(16) . . . . ?
C10B C3C C2C O1C -3.5(3) . . . . ?
C4C C3C C2C C7C -2.0(3) . . . . ?
C10B C3C C2C C7C 178.41(18) . . . . ?
C6C C7C C11C C2D -92.0(2) . . . . ?
C2C C7C C11C C2D 86.7(2) . . . . ?
C7C C11C C2D C3D 89.5(2) . . . . ?
C7C C11C C2D C1D -88.8(2) . . . . ?
C1D C2D C3D C4D 0.0(3) . . . . ?
C11C C2D C3D C4D -178.34(17) . . . . ?
C2D C3D C4D C5D 1.8(3) . . . . ?
C2D C3D C4D C7D -174.81(17) . . . . ?
C3D C4D C5D C6D -2.1(3) . . . . ?
C7D C4D C5D C6D 174.35(17) . . . . ?
C4D C5D C6D C1D 0.6(3) . . . . ?
C4D C5D C6D C10D -179.36(17) . . . . ?
C3D C2D C1D O1D 176.84(16) . . . . ?
C11C C2D C1D O1D -4.8(3) . . . . ?
C3D C2D C1D C6D -1.6(3) . . . . ?
C11C C2D C1D C6D 176.72(17) . . . . ?
C5D C6D C1D O1D -177.18(16) . . . . ?
C10D C6D C1D O1D 2.8(3) . . . . ?
C5D C6D C1D C2D 1.3(3) . . . . ?
C10D C6D C1D C2D -178.72(17) . . . . ?
C1D C6D C10D C2A 90.0(2) . . . . ?
C5D C6D C10D C2A -90.1(2) . . . . ?
C3A C2A C10D C6D 95.5(2) . . . . ?
C1A C2A C10D C6D -84.2(2) . . . . ?
C3A C4A C7A C9A -132.6(2) . . . . ?
C5A C4A C7A C9A 52.3(3) . . . . ?
C3A C4A C7A C8A 103.4(2) . . . . ?
C5A C4A C7A C8A -71.8(2) . . . . ?
C5B C4B C7B C8B 130.9(2) . . . . ?
C3B C4B C7B C8B -52.2(3) . . . . ?
C5B C4B C7B C9B -104.2(2) . . . . ?
C3B C4B C7B C9B 72.7(2) . . . . ?
C4C C5C C8C C9C 91.0(3) . . . . ?
C6C C5C C8C C9C -85.0(3) . . . . ?
C4C C5C C8C C10C -143.6(4) . . . . ?
C6C C5C C8C C10C 40.4(5) . . . . ?
C4C C5C C8C C1CD -166.2(6) . . . . ?
C6C C5C C8C C1CD 17.8(6) . . . . ?
C4C C5C C8C C9CD 69.4(4) . . . . ?
C6C C5C C8C C9CD -106.6(3) . . . . ?
C5D C4D C7D C9D 22.7(3) . . . . ?
C3D C4D C7D C9D -160.92(17) . . . . ?
C5D C4D C7D C8D -102.1(2) . . . . ?
C3D C4D C7D C8D 74.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.051

#======================================================================
_iucr_refine_instruction_details 
;
TITL xm in P2(1)/n
CELL 0.71073 17.6812 9.5252 19.9837 90.000 98.363 90.000
ZERR 4.0000 0.0015 0.0008 0.0017 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H O
UNIT 160 192 16
MERG 2
OMIT -2 52
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.24 0.1 0.06
CONF
BOND $H
HTAB
OMIT   -1 0 1
OMIT   6 0 22
EADP C9C C9CD
DFIX 0.562 0.002 C9C C9CD
L.S. 20
ACTA 50
WGHT    0.056300    0.621200
FVAR       0.37420
O1C   3    0.503001    0.566620    0.209502    11.00000    0.02332    0.02419 =
         0.02846    0.00009    0.00599   -0.00112
AFIX 147
H1C   2    0.471247    0.604962    0.231111    11.00000   -1.20000
AFIX   0
C2A   1    0.287473    0.853237    0.050424    11.00000    0.01350    0.02468 =
         0.02054   -0.00210    0.00242   -0.00328
O1A   3    0.307879    0.696771    0.145619    11.00000    0.02299    0.02290 =
         0.02689    0.00108    0.00820    0.00154
AFIX 147
H1A   2    0.338882    0.657787    0.123434    11.00000   -1.20000
AFIX   0
C3A   1    0.262141    0.983807    0.025251    11.00000    0.01847    0.03039 =
         0.01453   -0.00090    0.00201   -0.00157
AFIX  43
H3A   2    0.259658    1.001387   -0.021812    11.00000   -1.20000
AFIX   0
O1D   3    0.414623    0.568131    0.089457    11.00000    0.02524    0.02255 =
         0.02044    0.00209    0.00256   -0.00452
AFIX 147
H1D   2    0.446364    0.556559    0.124597    11.00000   -1.20000
AFIX   0
C4A   1    0.240341    1.089445    0.066417    11.00000    0.01862    0.02691 =
         0.01948   -0.00147    0.00337   -0.00119
O1B   3    0.393814    0.693826    0.262892    11.00000    0.02905    0.02380 =
         0.02015    0.00063    0.00113   -0.00374
AFIX 147
H1B   2    0.360704    0.699128    0.228293    11.00000   -1.20000
AFIX   0
C5A   1    0.246439    1.062226    0.135531    11.00000    0.01771    0.02605 =
         0.01972   -0.00302    0.00435    0.00152
AFIX  43
H5A   2    0.232653    1.133764    0.164604    11.00000   -1.20000
AFIX   0
C6A   1    0.271965    0.934183    0.163337    11.00000    0.01271    0.02752 =
         0.01720   -0.00143    0.00195   -0.00274
C1A   1    0.290065    0.829461    0.119404    11.00000    0.01301    0.02185 =
         0.02278    0.00152    0.00244   -0.00293
C10A  1    0.276713    0.908245    0.239261    11.00000    0.01972    0.02466 =
         0.01853    0.00051    0.00591   -0.00108
AFIX  23
H10A  2    0.239693    0.970838    0.257167    11.00000   -1.20000
H10B  2    0.260918    0.810276    0.246309    11.00000   -1.20000
AFIX   0
C2B   1    0.355513    0.931942    0.280105    11.00000    0.01865    0.02628 =
         0.01425    0.00389    0.00483   -0.00252
C3B   1    0.373296    1.059641    0.311925    11.00000    0.02048    0.02370 =
         0.01712    0.00356    0.00619    0.00311
AFIX  43
H3B   2    0.335415    1.131074    0.308067    11.00000   -1.20000
AFIX   0
C4B   1    0.444586    1.087185    0.349331    11.00000    0.02156    0.02770 =
         0.01738    0.00165    0.00610    0.00050
C5B   1    0.499148    0.981296    0.352893    11.00000    0.01879    0.03078 =
         0.01664    0.00033    0.00223   -0.00112
AFIX  43
H5B   2    0.548651    0.999007    0.376896    11.00000   -1.20000
AFIX   0
C6B   1    0.484425    0.851038    0.322938    11.00000    0.02257    0.02492 =
         0.01631    0.00421    0.00433    0.00233
C1B   1    0.411297    0.827078    0.287739    11.00000    0.02443    0.02068 =
         0.01375    0.00155    0.00477   -0.00090
C10B  1    0.545774    0.737758    0.329199    11.00000    0.02548    0.02658 =
         0.01831    0.00055   -0.00066    0.00309
AFIX  23
H10C  2    0.581770    0.754183    0.371249    11.00000   -1.20000
H10D  2    0.521203    0.645453    0.333516    11.00000   -1.20000
AFIX   0
C3C   1    0.590908    0.731608    0.270115    11.00000    0.02287    0.02053 =
         0.02167    0.00480    0.00047    0.00814
C4C   1    0.658403    0.807044    0.272124    11.00000    0.02703    0.02456 =
         0.01943   -0.00115   -0.00469    0.00440
AFIX  43
H4C   2    0.675141    0.862926    0.310826    11.00000   -1.20000
AFIX   0
C5C   1    0.702476    0.804372    0.220065    11.00000    0.02399    0.02369 =
         0.02279   -0.00017   -0.00173    0.00379
C6C   1    0.675335    0.724868    0.162874    11.00000    0.02062    0.02398 =
         0.01912    0.00109    0.00128    0.00491
AFIX  43
H6C   2    0.703933    0.723194    0.126149    11.00000   -1.20000
AFIX   0
C7C   1    0.607983    0.648212    0.157883    11.00000    0.02190    0.01596 =
         0.02156    0.00079   -0.00151    0.00476
C2C   1    0.567315    0.650584    0.212439    11.00000    0.01929    0.01732 =
         0.02391    0.00257   -0.00029    0.00352
C11C  1    0.579480    0.567014    0.093675    11.00000    0.01944    0.01832 =
         0.02272   -0.00109    0.00399    0.00312
AFIX  23
H11A  2    0.553128    0.480906    0.105698    11.00000   -1.20000
H11B  2    0.623831    0.537978    0.071897    11.00000   -1.20000
AFIX   0
C2D   1    0.524691    0.652671    0.043322    11.00000    0.02115    0.01628 =
         0.01598   -0.00522    0.00166   -0.00070
C3D   1    0.552893    0.735237   -0.004607    11.00000    0.01668    0.02040 =
         0.02155   -0.00617    0.00389   -0.00066
AFIX  43
H3D   2    0.606361    0.735103   -0.006046    11.00000   -1.20000
AFIX   0
C4D   1    0.506053    0.818326   -0.050707    11.00000    0.02190    0.01662 =
         0.02003   -0.00408    0.00468   -0.00215
C5D   1    0.428329    0.819776   -0.046321    11.00000    0.02340    0.01566 =
         0.01559   -0.00287    0.00190    0.00281
AFIX  43
H5D   2    0.395508    0.878137   -0.076248    11.00000   -1.20000
AFIX   0
C6D   1    0.397065    0.738020    0.000756    11.00000    0.02130    0.01737 =
         0.01860   -0.00614    0.00375   -0.00122
C1D   1    0.446234    0.654098    0.044692    11.00000    0.02243    0.01404 =
         0.01575   -0.00151    0.00447   -0.00295
C10D  1    0.311590    0.741995    0.003134    11.00000    0.01865    0.02286 =
         0.01826   -0.00190    0.00140   -0.00143
AFIX  23
H10E  2    0.295219    0.648841    0.017680    11.00000   -1.20000
H10F  2    0.284613    0.759513   -0.043079    11.00000   -1.20000
AFIX   0
C7A   1    0.205418    1.224560    0.035859    11.00000    0.03247    0.03125 =
         0.01740    0.00056    0.00602    0.00862
AFIX  13
H7A   2    0.214221    1.227627   -0.012430    11.00000   -1.20000
AFIX   0
C7B   1    0.461449    1.223290    0.387568    11.00000    0.02007    0.02733 =
         0.02808   -0.00355    0.00002    0.00073
AFIX  13
H7B   2    0.517692    1.226053    0.403662    11.00000   -1.20000
AFIX   0
C8C   1    0.779538    0.878884    0.228755    11.00000    0.02799    0.03004 =
         0.02613   -0.00216   -0.00033   -0.00712
AFIX  13
H8C   2    0.772048    0.974024    0.247908    11.00000   -1.20000
AFIX   0
C7D   1    0.540750    0.895736   -0.105291    11.00000    0.02195    0.02363 =
         0.02242   -0.00136    0.00285   -0.00279
AFIX  13
H7D   2    0.590739    0.935420   -0.083646    11.00000   -1.20000
AFIX   0
C8A   1    0.118799    1.222562    0.036310    11.00000    0.03389    0.03852 =
         0.03979   -0.00193   -0.00816    0.00978
AFIX 137
H8A1  2    0.096378    1.141997    0.010079    11.00000   -1.50000
H8A2  2    0.096293    1.309525    0.016133    11.00000   -1.50000
H8A3  2    0.108354    1.214888    0.083007    11.00000   -1.50000
AFIX   0
C9A   1    0.240106    1.357339    0.070256    11.00000    0.03428    0.02794 =
         0.03188    0.00265    0.01028    0.00669
AFIX 137
H9A1  2    0.232127    1.357557    0.117769    11.00000   -1.50000
H9A2  2    0.215454    1.439963    0.047379    11.00000   -1.50000
H9A3  2    0.295027    1.359823    0.067723    11.00000   -1.50000
AFIX   0
C8B   1    0.441525    1.353133    0.343978    11.00000    0.03807    0.02861 =
         0.03671   -0.00535    0.00129   -0.00346
AFIX 137
H8B1  2    0.468826    1.350010    0.304695    11.00000   -1.50000
H8B2  2    0.456617    1.437572    0.370628    11.00000   -1.50000
H8B3  2    0.386322    1.355300    0.328584    11.00000   -1.50000
AFIX   0
C9B   1    0.420843    1.226405    0.450265    11.00000    0.03638    0.04160 =
         0.02987   -0.01036    0.00602   -0.00103
AFIX 137
H9B1  2    0.365410    1.222984    0.436226    11.00000   -1.50000
H9B2  2    0.434277    1.313027    0.475698    11.00000   -1.50000
H9B3  2    0.436870    1.145197    0.478969    11.00000   -1.50000
PART 2
AFIX   0
C9C   1    0.842644    0.784764    0.256997    10.54000    0.02630    0.05050 =
         0.04333    0.00935    0.00161   -0.00549
AFIX  33
H9C1  2    0.832502    0.747484    0.300529    10.54000   -1.50000
H9C2  2    0.890765    0.837438    0.263602    10.54000   -1.50000
H9C3  2    0.846513    0.706956    0.225589    10.54000   -1.50000
PART 1
AFIX   0
C9CD  1    0.836080    0.795299    0.283044    10.46000    0.02630    0.05050 =
         0.04333    0.00935    0.00161   -0.00549
AFIX  33
H9C4  2    0.885990    0.842020    0.289824    10.46000   -1.50000
H9C5  2    0.841947    0.699199    0.267055    10.46000   -1.50000
H9C6  2    0.815382    0.792817    0.325935    10.46000   -1.50000
AFIX   0
C1CD  1    0.815373    0.899918    0.163187    10.46000    0.05171    0.07418 =
         0.03710   -0.01158    0.01770   -0.03479
AFIX  33
H1C1  2    0.781071    0.957080    0.131187    10.46000   -1.50000
H1C2  2    0.822986    0.808321    0.142852    10.46000   -1.50000
H1C3  2    0.864730    0.947660    0.174045    10.46000   -1.50000
PART 2
AFIX   0
C10C  1    0.794724    0.944823    0.163366    10.54000    0.05252    0.04115 =
         0.02598   -0.01415    0.00962   -0.02564
AFIX  33
H10G  2    0.844375    0.992440    0.170601    10.54000   -1.50000
H10H  2    0.754452    1.013142    0.148097    10.54000   -1.50000
H10I  2    0.795208    0.871718    0.128924    10.54000   -1.50000
PART 0
AFIX   0
C8D   1    0.557900    0.792249   -0.159800    11.00000    0.02906    0.02938 =
         0.02430    0.00268    0.00985   -0.00159
AFIX 137
H8D1  2    0.590520    0.716471   -0.138722    11.00000   -1.50000
H8D2  2    0.584264    0.841428   -0.192778    11.00000   -1.50000
H8D3  2    0.509889    0.752638   -0.182774    11.00000   -1.50000
AFIX   0
C9D   1    0.492872    1.017445   -0.137371    11.00000    0.03551    0.02372 =
         0.02894    0.00571    0.01065    0.00096
AFIX 137
H9D1  2    0.445987    0.981040   -0.163884    11.00000   -1.50000
H9D2  2    0.522178    1.069952   -0.167072    11.00000   -1.50000
H9D3  2    0.479603    1.079756   -0.101824    11.00000   -1.50000
HKLF 4
 
REM  xm in P2(1)/n
REM R1 =  0.0529 for   4449 Fo > 4sig(Fo)  and  0.0836 for all   6530 data
REM    419 parameters refined using      1 restraints
 
END  
     
WGHT      0.0563      0.6240 
REM Highest difference peak  0.293,  deepest hole -0.280,  1-sigma level  0.051
Q1    1   0.4866  0.5321  0.1672  11.00000  0.05    0.28
Q2    1   0.5213  0.8395 -0.0807  11.00000  0.05    0.27
Q3    1   0.4177  0.8192 -0.0045  11.00000  0.05    0.26
Q4    1   0.4352  0.6469  0.2595  11.00000  0.05    0.25
Q5    1   0.5656  0.7355  0.2938  11.00000  0.05    0.25
;
####################################################################### 
# 
# 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_C:
_database_code_depnum_ccdc_archive 'CCDC 1048934'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-iso-propylcalix[4]arene
_chemical_name_common            p-iso-propylcalix[4]arene
_chemical_formula_moiety         'C40 H48 O4'
_chemical_formula_sum            'C40 H48 O4'
_chemical_compound_source        synthesis
_chemical_melting_point          562.9

_exptl_crystal_description       'diamond shaped'
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         592.78

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_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                   24.851(3)
_cell_length_b                   9.4124(13)
_cell_length_c                   29.215(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.211(2)
_cell_angle_gamma                90.00
_cell_volume                     6652.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6634
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.15
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9831
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36604
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7870
_reflns_number_gt                6706
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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.
;

_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)+(0.0763P)²+8.6170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7870
_refine_ls_number_parameters     445
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
O1C O 0.25915(5) 0.59939(12) 0.33376(4) 0.0291(3) Uani 1 1 d . . .
H1C H 0.2537 0.6338 0.3589 0.035 Uiso 1 1 calc R . .
C4C C 0.34931(7) 0.2219(2) 0.36075(7) 0.0381(4) Uani 1 1 d D . .
O1B O 0.15369(5) 0.54968(13) 0.29789(4) 0.0309(3) Uani 1 1 d . . .
H1B H 0.1882 0.5591 0.3052 0.037 Uiso 1 1 calc R . .
C3C C 0.30861(7) 0.2406(2) 0.31965(6) 0.0334(4) Uani 1 1 d . A .
H3C H 0.3018 0.1659 0.2972 0.040 Uiso 1 1 calc R . .
O1D O 0.23004(5) 0.68983(12) 0.41083(4) 0.0313(3) Uani 1 1 d . . .
H1D H 0.1953 0.6872 0.4037 0.038 Uiso 1 1 calc R . .
C2C C 0.27765(6) 0.36457(18) 0.31026(6) 0.0271(3) Uani 1 1 d . . .
O1A O 0.12319(6) 0.64859(14) 0.37294(4) 0.0361(3) Uani 1 1 d . . .
H1A H 0.1283 0.6208 0.3469 0.043 Uiso 1 1 calc R . .
C1C C 0.28841(6) 0.47349(17) 0.34342(6) 0.0262(3) Uani 1 1 d . A .
C6C C 0.32846(7) 0.45926(19) 0.38524(6) 0.0299(3) Uani 1 1 d . . .
C5C C 0.35825(7) 0.3324(2) 0.39283(7) 0.0361(4) Uani 1 1 d . A .
H5C H 0.3857 0.3215 0.4211 0.043 Uiso 1 1 calc R . .
C10C C 0.33844(7) 0.57437(19) 0.42260(6) 0.0334(4) Uani 1 1 d . A .
H10A H 0.3779 0.5736 0.4392 0.040 Uiso 1 1 calc R . .
H10B H 0.3303 0.6681 0.4072 0.040 Uiso 1 1 calc R . .
C2D C 0.30322(7) 0.55514(17) 0.45817(6) 0.0279(3) Uani 1 1 d . . .
C3D C 0.32365(7) 0.47658(18) 0.49868(6) 0.0304(3) Uani 1 1 d . A .
H3D H 0.3602 0.4403 0.5042 0.036 Uiso 1 1 calc R . .
C4D C 0.29225(7) 0.44946(18) 0.53133(6) 0.0307(4) Uani 1 1 d D . .
C5D C 0.23881(7) 0.50244(18) 0.52215(6) 0.0306(4) Uani 1 1 d . A .
H5D H 0.2167 0.4839 0.5441 0.037 Uiso 1 1 calc R . .
C6D C 0.21611(7) 0.58197(17) 0.48197(5) 0.0282(3) Uani 1 1 d . . .
C1D C 0.24954(7) 0.60819(16) 0.45057(5) 0.0267(3) Uani 1 1 d . A .
C10D C 0.15662(8) 0.63348(19) 0.47290(6) 0.0329(4) Uani 1 1 d . A .
H10C H 0.1467 0.6487 0.5035 0.039 Uiso 1 1 calc R . .
H10D H 0.1539 0.7262 0.4565 0.039 Uiso 1 1 calc R . .
C2A C 0.11528(7) 0.53148(19) 0.44365(6) 0.0306(4) Uani 1 1 d . . .
C3A C 0.09101(7) 0.4249(2) 0.46487(6) 0.0308(4) Uani 1 1 d . A .
H3A H 0.1000 0.4186 0.4982 0.037 Uiso 1 1 calc R . .
C4A C 0.05401(7) 0.3269(2) 0.43935(6) 0.0316(4) Uani 1 1 d . . .
C5A C 0.04237(7) 0.3360(2) 0.39040(6) 0.0354(4) Uani 1 1 d . A .
H5A H 0.0180 0.2686 0.3723 0.042 Uiso 1 1 calc R . .
C6A C 0.06552(7) 0.4412(2) 0.36731(6) 0.0341(4) Uani 1 1 d . . .
C1A C 0.10121(7) 0.5388(2) 0.39433(6) 0.0313(4) Uani 1 1 d . A .
C10A C 0.05146(7) 0.4463(3) 0.31363(6) 0.0392(5) Uani 1 1 d . A .
H10E H 0.0131 0.4123 0.3018 0.047 Uiso 1 1 calc R . .
H10F H 0.0531 0.5462 0.3034 0.047 Uiso 1 1 calc R . .
C2B C 0.09003(6) 0.3572(2) 0.29196(5) 0.0307(4) Uani 1 1 d . . .
C3B C 0.07577(7) 0.2189(2) 0.27744(6) 0.0374(4) Uani 1 1 d . A .
H3B H 0.0414 0.1820 0.2810 0.045 Uiso 1 1 calc R . .
C4B C 0.10999(8) 0.13275(19) 0.25785(6) 0.0363(4) Uani 1 1 d D . .
C5B C 0.16032(7) 0.18812(18) 0.25416(5) 0.0295(3) Uani 1 1 d . A .
H5B H 0.1845 0.1302 0.2413 0.035 Uiso 1 1 calc R . .
C6B C 0.17700(6) 0.32521(17) 0.26853(5) 0.0242(3) Uani 1 1 d . . .
C1B C 0.14058(6) 0.40944(17) 0.28642(5) 0.0251(3) Uani 1 1 d . A .
C10B C 0.23357(7) 0.37835(18) 0.26491(5) 0.0271(3) Uani 1 1 d . A .
H10G H 0.2304 0.4795 0.2554 0.032 Uiso 1 1 calc R . .
H10H H 0.2455 0.3244 0.2399 0.032 Uiso 1 1 calc R . .
C7C C 0.38119(13) 0.0790(3) 0.37155(13) 0.0363(7) Uani 0.694(5) 1 d PD A 1
H7C H 0.4055 0.0828 0.4039 0.044 Uiso 0.694(5) 1 calc PR A 1
C7D C 0.31804(8) 0.3685(2) 0.57601(6) 0.0290(4) Uani 0.932(4) 1 d PD A 1
H7D H 0.3519 0.3206 0.5705 0.035 Uiso 0.932(4) 1 calc PR A 1
C7A C 0.02632(7) 0.2188(2) 0.46498(6) 0.0332(4) Uani 1 1 d . A .
H7A H 0.0539 0.1916 0.4943 0.040 Uiso 1 1 calc R . .
C7B C 0.09934(14) -0.0226(3) 0.23722(12) 0.0279(6) Uani 0.589(4) 1 d PD A 1
H7B H 0.1347 -0.0616 0.2316 0.034 Uiso 0.589(4) 1 calc PR A 1
C9C C 0.41849(13) 0.0620(4) 0.33428(12) 0.0500(9) Uani 0.694(5) 1 d PD A 1
H9C1 H 0.4423 0.1456 0.3356 0.075 Uiso 0.694(5) 1 calc PR A 1
H9C2 H 0.3947 0.0531 0.3027 0.075 Uiso 0.694(5) 1 calc PR A 1
H9C3 H 0.4415 -0.0233 0.3417 0.075 Uiso 0.694(5) 1 calc PR A 1
C8C C 0.34464(17) -0.0510(4) 0.36720(13) 0.0455(8) Uani 0.694(5) 1 d PD A 1
H8C1 H 0.3677 -0.1363 0.3737 0.068 Uiso 0.694(5) 1 calc PR A 1
H8C2 H 0.3214 -0.0564 0.3352 0.068 Uiso 0.694(5) 1 calc PR A 1
H8C3 H 0.3211 -0.0445 0.3898 0.068 Uiso 0.694(5) 1 calc PR A 1
C9D C 0.28076(10) 0.2533(2) 0.58739(8) 0.0364(5) Uani 0.932(4) 1 d P A 1
H9D1 H 0.2992 0.2051 0.6165 0.055 Uiso 0.932(4) 1 calc PR A 1
H9D2 H 0.2727 0.1843 0.5616 0.055 Uiso 0.932(4) 1 calc PR A 1
H9D3 H 0.2461 0.2958 0.5915 0.055 Uiso 0.932(4) 1 calc PR A 1
C8A C -0.02306(8) 0.2853(2) 0.48008(8) 0.0446(5) Uani 1 1 d . . .
H8A1 H -0.0107 0.3688 0.4997 0.067 Uiso 1 1 calc R A .
H8A2 H -0.0391 0.2157 0.4981 0.067 Uiso 1 1 calc R . .
H8A3 H -0.0509 0.3140 0.4521 0.067 Uiso 1 1 calc R . .
C9A C 0.00895(10) 0.0830(3) 0.43738(7) 0.0468(5) Uani 1 1 d . . .
H9A1 H -0.0205 0.1044 0.4096 0.070 Uiso 1 1 calc R A .
H9A2 H -0.0047 0.0144 0.4573 0.070 Uiso 1 1 calc R . .
H9A3 H 0.0408 0.0426 0.4274 0.070 Uiso 1 1 calc R . .
C8B C 0.07819(15) -0.1217(3) 0.27111(11) 0.0378(8) Uani 0.589(4) 1 d PD A 1
H8B1 H 0.1055 -0.1259 0.3012 0.057 Uiso 0.589(4) 1 calc PR A 1
H8B2 H 0.0725 -0.2172 0.2575 0.057 Uiso 0.589(4) 1 calc PR A 1
H8B3 H 0.0431 -0.0852 0.2763 0.057 Uiso 0.589(4) 1 calc PR A 1
C9B C 0.0573(5) -0.012(2) 0.1904(2) 0.0385(15) Uani 0.589(4) 1 d PD A 1
H9B1 H 0.0714 0.0519 0.1694 0.058 Uiso 0.589(4) 1 calc PR A 1
H9B2 H 0.0224 0.0251 0.1956 0.058 Uiso 0.589(4) 1 calc PR A 1
H9B3 H 0.0512 -0.1066 0.1760 0.058 Uiso 0.589(4) 1 calc PR A 1
C9BD C 0.11839(19) -0.1196(4) 0.26506(14) 0.0317(10) Uani 0.411(4) 1 d PD A 2
H9B4 H 0.1003 -0.2113 0.2563 0.048 Uiso 0.411(4) 1 calc PR A 2
H9B5 H 0.1273 -0.1097 0.2994 0.048 Uiso 0.411(4) 1 calc PR A 2
H9B6 H 0.1525 -0.1148 0.2537 0.048 Uiso 0.411(4) 1 calc PR A 2
C8CD C 0.4440(2) 0.1313(7) 0.3894(3) 0.0460(19) Uani 0.306(5) 1 d P A 2
H8C4 H 0.4663 0.0453 0.3899 0.069 Uiso 0.306(5) 1 calc PR A 2
H8C5 H 0.4414 0.1547 0.4215 0.069 Uiso 0.306(5) 1 calc PR A 2
H8C6 H 0.4614 0.2103 0.3763 0.069 Uiso 0.306(5) 1 calc PR A 2
C9CD C 0.3598(4) -0.0296(10) 0.3587(4) 0.0455(8) Uani 0.306(5) 1 d PD A 2
H9C4 H 0.3224 -0.0163 0.3395 0.068 Uiso 0.306(5) 1 calc PR A 2
H9C5 H 0.3578 -0.0596 0.3904 0.068 Uiso 0.306(5) 1 calc PR A 2
H9C6 H 0.3789 -0.1026 0.3445 0.068 Uiso 0.306(5) 1 calc PR A 2
C7BD C 0.08008(19) -0.0008(5) 0.24326(19) 0.0279(6) Uani 0.411(4) 1 d PD A 2
H7BD H 0.0456 -0.0038 0.2553 0.034 Uiso 0.411(4) 1 calc PR A 2
C7CD C 0.3911(3) 0.1080(8) 0.3616(4) 0.0363(7) Uani 0.306(5) 1 d PD A 2
H7CD H 0.3978 0.1152 0.3292 0.044 Uiso 0.306(5) 1 calc PR A 2
C8BD C 0.0655(8) -0.007(4) 0.1895(3) 0.0385(15) Uani 0.411(4) 1 d PD A 2
H8B4 H 0.0453 -0.0956 0.1793 0.058 Uiso 0.411(4) 1 calc PR A 2
H8B5 H 0.0994 -0.0051 0.1779 0.058 Uiso 0.411(4) 1 calc PR A 2
H8B6 H 0.0422 0.0741 0.1770 0.058 Uiso 0.411(4) 1 calc PR A 2
C8DD C 0.2893(16) 0.481(3) 0.6277(7) 0.0566(8) Uani 0.068(4) 1 d PD A 2
H8D1 H 0.2652 0.5640 0.6188 0.085 Uiso 0.068(4) 1 calc PR A 2
H8D2 H 0.3250 0.5122 0.6469 0.085 Uiso 0.068(4) 1 calc PR A 2
H8D3 H 0.2719 0.4147 0.6457 0.085 Uiso 0.068(4) 1 calc PR A 2
C7DD C 0.2982(12) 0.408(2) 0.5832(4) 0.0290(4) Uani 0.068(4) 1 d PD A 2
H7DD H 0.3394 0.4151 0.5919 0.035 Uiso 0.068(4) 1 calc PR A 2
C9DD C 0.2970(15) 0.246(2) 0.5759(12) 0.0364(5) Uani 0.068(4) 1 d PD A 2
H9D4 H 0.3058 0.1983 0.6065 0.055 Uiso 0.068(4) 1 calc PR A 2
H9D5 H 0.3243 0.2195 0.5580 0.055 Uiso 0.068(4) 1 calc PR A 2
H9D6 H 0.2601 0.2172 0.5585 0.055 Uiso 0.068(4) 1 calc PR A 2
C8D C 0.33665(13) 0.4701(2) 0.61650(8) 0.0566(8) Uani 0.932(4) 1 d PD A 1
H8D4 H 0.3603 0.5435 0.6076 0.085 Uiso 0.932(4) 1 calc PR A 1
H8D5 H 0.3575 0.4180 0.6439 0.085 Uiso 0.932(4) 1 calc PR A 1
H8D6 H 0.3043 0.5148 0.6243 0.085 Uiso 0.932(4) 1 calc PR A 1


_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
O1C C1C 1.385(2) . ?
O1C H1C 0.8400 . ?
C4C C5C 1.384(3) . ?
C4C C3C 1.393(3) . ?
C4C C7CD 1.488(6) . ?
C4C C7C 1.556(4) . ?
O1B C1B 1.382(2) . ?
O1B H1B 0.8400 . ?
C3C C2C 1.390(2) . ?
C3C H3C 0.9500 . ?
O1D C1D 1.3842(19) . ?
O1D H1D 0.8400 . ?
C2C C1C 1.394(2) . ?
C2C C10B 1.519(2) . ?
O1A C1A 1.383(2) . ?
O1A H1A 0.8400 . ?
C1C C6C 1.395(2) . ?
C6C C5C 1.396(3) . ?
C6C C10C 1.517(2) . ?
C5C H5C 0.9500 . ?
C10C C2D 1.515(2) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C2D C3D 1.389(2) . ?
C2D C1D 1.394(2) . ?
C3D C4D 1.387(2) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.386(3) . ?
C4D C7D 1.521(2) . ?
C4D C7DD 1.541(8) . ?
C5D C6D 1.398(2) . ?
C5D H5D 0.9500 . ?
C6D C1D 1.393(2) . ?
C6D C10D 1.520(2) . ?
C10D C2A 1.519(3) . ?
C10D H10C 0.9900 . ?
C10D H10D 0.9900 . ?
C2A C3A 1.387(3) . ?
C2A C1A 1.405(2) . ?
C3A C4A 1.393(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.395(2) . ?
C4A C7A 1.518(3) . ?
C5A C6A 1.394(3) . ?
C5A H5A 0.9500 . ?
C6A C1A 1.391(3) . ?
C6A C10A 1.528(2) . ?
C10A C2B 1.517(2) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C2B C3B 1.389(3) . ?
C2B C1B 1.393(2) . ?
C3B C4B 1.390(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(3) . ?
C4B C7BD 1.473(5) . ?
C4B C7B 1.581(3) . ?
C5B C6B 1.391(2) . ?
C5B H5B 0.9500 . ?
C6B C1B 1.392(2) . ?
C6B C10B 1.518(2) . ?
C10B H10G 0.9900 . ?
C10B H10H 0.9900 . ?
C7C C8C 1.511(4) . ?
C7C C9C 1.591(4) . ?
C7C H7C 1.0000 . ?
C7D C8D 1.509(3) . ?
C7D C9D 1.512(3) . ?
C7D H7D 1.0000 . ?
C7A C9A 1.521(3) . ?
C7A C8A 1.530(2) . ?
C7A H7A 1.0000 . ?
C7B C9B 1.523(7) . ?
C7B C8B 1.538(4) . ?
C7B H7B 1.0000 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C9BD C7BD 1.512(5) . ?
C9BD H9B4 0.9800 . ?
C9BD H9B5 0.9800 . ?
C9BD H9B6 0.9800 . ?
C8CD C7CD 1.395(11) . ?
C8CD H8C4 0.9800 . ?
C8CD H8C5 0.9800 . ?
C8CD H8C6 0.9800 . ?
C9CD C7CD 1.503(7) . ?
C9CD H9C4 0.9800 . ?
C9CD H9C5 0.9800 . ?
C9CD H9C6 0.9800 . ?
C7BD C8BD 1.530(8) . ?
C7BD H7BD 1.0000 . ?
C7CD H7CD 1.0000 . ?
C8BD H8B4 0.9800 . ?
C8BD H8B5 0.9800 . ?
C8BD H8B6 0.9800 . ?
C8DD C7DD 1.532(8) . ?
C8DD H8D1 0.9800 . ?
C8DD H8D2 0.9800 . ?
C8DD H8D3 0.9800 . ?
C7DD C9DD 1.534(8) . ?
C7DD H7DD 1.0000 . ?
C9DD H9D4 0.9800 . ?
C9DD H9D5 0.9800 . ?
C9DD H9D6 0.9800 . ?
C8D H8D4 0.9800 . ?
C8D H8D5 0.9800 . ?
C8D H8D6 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
C1C O1C H1C 109.5 . . ?
C5C C4C C3C 117.45(17) . . ?
C5C C4C C7CD 121.8(4) . . ?
C3C C4C C7CD 118.1(4) . . ?
C5C C4C C7C 121.1(2) . . ?
C3C C4C C7C 121.3(2) . . ?
C1B O1B H1B 109.5 . . ?
C2C C3C C4C 122.45(17) . . ?
C2C C3C H3C 118.8 . . ?
C4C C3C H3C 118.8 . . ?
C1D O1D H1D 109.5 . . ?
C3C C2C C1C 118.08(15) . . ?
C3C C2C C10B 120.00(15) . . ?
C1C C2C C10B 121.92(15) . . ?
C1A O1A H1A 109.5 . . ?
O1C C1C C2C 118.64(14) . . ?
O1C C1C C6C 119.79(15) . . ?
C2C C1C C6C 121.55(16) . . ?
C1C C6C C5C 117.88(16) . . ?
C1C C6C C10C 121.88(16) . . ?
C5C C6C C10C 120.20(16) . . ?
C4C C5C C6C 122.58(17) . . ?
C4C C5C H5C 118.7 . . ?
C6C C5C H5C 118.7 . . ?
C2D C10C C6C 112.52(13) . . ?
C2D C10C H10A 109.1 . . ?
C6C C10C H10A 109.1 . . ?
C2D C10C H10B 109.1 . . ?
C6C C10C H10B 109.1 . . ?
H10A C10C H10B 107.8 . . ?
C3D C2D C1D 118.45(15) . . ?
C3D C2D C10C 119.48(16) . . ?
C1D C2D C10C 122.00(15) . . ?
C4D C3D C2D 122.02(16) . . ?
C4D C3D H3D 119.0 . . ?
C2D C3D H3D 119.0 . . ?
C5D C4D C3D 117.73(15) . . ?
C5D C4D C7D 122.92(16) . . ?
C3D C4D C7D 119.31(16) . . ?
C5D C4D C7DD 98.9(11) . . ?
C3D C4D C7DD 141.4(11) . . ?
C4D C5D C6D 122.69(16) . . ?
C4D C5D H5D 118.7 . . ?
C6D C5D H5D 118.7 . . ?
C1D C6D C5D 117.44(16) . . ?
C1D C6D C10D 122.08(15) . . ?
C5D C6D C10D 120.45(15) . . ?
O1D C1D C6D 120.24(15) . . ?
O1D C1D C2D 118.11(14) . . ?
C6D C1D C2D 121.65(15) . . ?
C2A C10D C6D 113.71(13) . . ?
C2A C10D H10C 108.8 . . ?
C6D C10D H10C 108.8 . . ?
C2A C10D H10D 108.8 . . ?
C6D C10D H10D 108.8 . . ?
H10C C10D H10D 107.7 . . ?
C3A C2A C1A 117.53(17) . . ?
C3A C2A C10D 120.85(15) . . ?
C1A C2A C10D 121.60(16) . . ?
C2A C3A C4A 122.75(15) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A C5A 117.71(17) . . ?
C3A C4A C7A 119.88(14) . . ?
C5A C4A C7A 122.37(16) . . ?
C6A C5A C4A 121.84(18) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C1A C6A C5A 118.36(15) . . ?
C1A C6A C10A 121.88(17) . . ?
C5A C6A C10A 119.77(17) . . ?
O1A C1A C6A 120.26(15) . . ?
O1A C1A C2A 117.96(16) . . ?
C6A C1A C2A 121.77(17) . . ?
C2B C10A C6A 113.13(14) . . ?
C2B C10A H10E 109.0 . . ?
C6A C10A H10E 109.0 . . ?
C2B C10A H10F 109.0 . . ?
C6A C10A H10F 109.0 . . ?
H10E C10A H10F 107.8 . . ?
C3B C2B C1B 117.98(16) . . ?
C3B C2B C10A 120.27(16) . . ?
C1B C2B C10A 121.75(17) . . ?
C2B C3B C4B 122.35(16) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C5B C4B C3B 117.52(16) . . ?
C5B C4B C7BD 134.8(3) . . ?
C3B C4B C7BD 107.6(2) . . ?
C5B C4B C7B 113.3(2) . . ?
C3B C4B C7B 129.21(19) . . ?
C4B C5B C6B 122.62(17) . . ?
C4B C5B H5B 118.7 . . ?
C6B C5B H5B 118.7 . . ?
C5B C6B C1B 117.86(15) . . ?
C5B C6B C10B 120.10(14) . . ?
C1B C6B C10B 122.03(14) . . ?
O1B C1B C6B 119.83(14) . . ?
O1B C1B C2B 118.55(15) . . ?
C6B C1B C2B 121.60(16) . . ?
C6B C10B C2C 113.93(12) . . ?
C6B C10B H10G 108.8 . . ?
C2C C10B H10G 108.8 . . ?
C6B C10B H10H 108.8 . . ?
C2C C10B H10H 108.8 . . ?
H10G C10B H10H 107.7 . . ?
C8C C7C C4C 114.5(3) . . ?
C8C C7C C9C 107.1(3) . . ?
C4C C7C C9C 107.3(2) . . ?
C8C C7C H7C 109.3 . . ?
C4C C7C H7C 109.3 . . ?
C9C C7C H7C 109.3 . . ?
C8D C7D C9D 112.06(19) . . ?
C8D C7D C4D 110.41(16) . . ?
C9D C7D C4D 112.88(15) . . ?
C8D C7D H7D 107.0 . . ?
C9D C7D H7D 107.0 . . ?
C4D C7D H7D 107.0 . . ?
C4A C7A C9A 114.05(14) . . ?
C4A C7A C8A 110.61(16) . . ?
C9A C7A C8A 110.35(16) . . ?
C4A C7A H7A 107.2 . . ?
C9A C7A H7A 107.2 . . ?
C8A C7A H7A 107.2 . . ?
C9B C7B C8B 110.7(8) . . ?
C9B C7B C4B 107.7(9) . . ?
C8B C7B C4B 111.6(2) . . ?
C9B C7B H7B 109.0 . . ?
C8B C7B H7B 109.0 . . ?
C4B C7B H7B 109.0 . . ?
C7C C9C H9C1 109.5 . . ?
C7C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C7D C9D H9D1 109.5 . . ?
C7D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
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 . . ?
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 . . ?
C7BD C9BD H9B4 109.5 . . ?
C7BD C9BD H9B5 109.5 . . ?
H9B4 C9BD H9B5 109.5 . . ?
C7BD C9BD H9B6 109.5 . . ?
H9B4 C9BD H9B6 109.5 . . ?
H9B5 C9BD H9B6 109.5 . . ?
C7CD C8CD H8C4 109.5 . . ?
C7CD C8CD H8C5 109.5 . . ?
H8C4 C8CD H8C5 109.5 . . ?
C7CD C8CD H8C6 109.5 . . ?
H8C4 C8CD H8C6 109.5 . . ?
H8C5 C8CD H8C6 109.5 . . ?
C7CD C9CD H9C4 109.5 . . ?
C7CD C9CD H9C5 109.5 . . ?
H9C4 C9CD H9C5 109.5 . . ?
C7CD C9CD H9C6 109.5 . . ?
H9C4 C9CD H9C6 109.5 . . ?
H9C5 C9CD H9C6 109.5 . . ?
C4B C7BD C9BD 106.4(3) . . ?
C4B C7BD C8BD 108.5(13) . . ?
C9BD C7BD C8BD 112.4(11) . . ?
C4B C7BD H7BD 109.8 . . ?
C9BD C7BD H7BD 109.8 . . ?
C8BD C7BD H7BD 109.8 . . ?
C8CD C7CD C4C 117.2(7) . . ?
C8CD C7CD C9CD 125.0(7) . . ?
C4C C7CD C9CD 105.6(6) . . ?
C8CD C7CD H7CD 101.7 . . ?
C4C C7CD H7CD 101.7 . . ?
C9CD C7CD H7CD 101.7 . . ?
C7BD C8BD H8B4 109.5 . . ?
C7BD C8BD H8B5 109.5 . . ?
H8B4 C8BD H8B5 109.5 . . ?
C7BD C8BD H8B6 109.5 . . ?
H8B4 C8BD H8B6 109.5 . . ?
H8B5 C8BD H8B6 109.5 . . ?
C7DD C8DD H8D1 109.5 . . ?
C7DD C8DD H8D2 109.5 . . ?
H8D1 C8DD H8D2 109.5 . . ?
C7DD C8DD H8D3 109.5 . . ?
H8D1 C8DD H8D3 109.5 . . ?
H8D2 C8DD H8D3 109.5 . . ?
C8DD C7DD C9DD 124(2) . . ?
C8DD C7DD C4D 135.9(18) . . ?
C9DD C7DD C4D 97.0(16) . . ?
C8DD C7DD H7DD 95.3 . . ?
C9DD C7DD H7DD 95.3 . . ?
C4D C7DD H7DD 95.3 . . ?
C7DD C9DD H9D4 109.5 . . ?
C7DD C9DD H9D5 109.5 . . ?
H9D4 C9DD H9D5 109.5 . . ?
C7DD C9DD H9D6 109.5 . . ?
H9D4 C9DD H9D6 109.5 . . ?
H9D5 C9DD H9D6 109.5 . . ?
C7D C8D H8D4 109.5 . . ?
C7D C8D H8D5 109.5 . . ?
H8D4 C8D H8D5 109.5 . . ?
C7D C8D H8D6 109.5 . . ?
H8D4 C8D H8D6 109.5 . . ?
H8D5 C8D H8D6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5C C4C C3C C2C 0.2(3) . . . . ?
C7CD C4C C3C C2C -161.8(3) . . . . ?
C7C C4C C3C C2C 176.73(19) . . . . ?
C4C C3C C2C C1C 0.3(3) . . . . ?
C4C C3C C2C C10B -179.63(16) . . . . ?
C3C C2C C1C O1C 177.84(14) . . . . ?
C10B C2C C1C O1C -2.2(2) . . . . ?
C3C C2C C1C C6C -0.8(2) . . . . ?
C10B C2C C1C C6C 179.15(14) . . . . ?
O1C C1C C6C C5C -177.88(14) . . . . ?
C2C C1C C6C C5C 0.8(2) . . . . ?
O1C C1C C6C C10C 4.5(2) . . . . ?
C2C C1C C6C C10C -176.89(14) . . . . ?
C3C C4C C5C C6C -0.2(3) . . . . ?
C7CD C4C C5C C6C 161.1(4) . . . . ?
C7C C4C C5C C6C -176.80(19) . . . . ?
C1C C6C C5C C4C -0.2(3) . . . . ?
C10C C6C C5C C4C 177.47(16) . . . . ?
C1C C6C C10C C2D 90.13(19) . . . . ?
C5C C6C C10C C2D -87.5(2) . . . . ?
C6C C10C C2D C3D 90.85(19) . . . . ?
C6C C10C C2D C1D -86.0(2) . . . . ?
C1D C2D C3D C4D 0.2(2) . . . . ?
C10C C2D C3D C4D -176.72(15) . . . . ?
C2D C3D C4D C5D 0.6(2) . . . . ?
C2D C3D C4D C7D -177.22(15) . . . . ?
C2D C3D C4D C7DD -159.1(13) . . . . ?
C3D C4D C5D C6D -0.6(3) . . . . ?
C7D C4D C5D C6D 177.21(16) . . . . ?
C7DD C4D C5D C6D 166.8(8) . . . . ?
C4D C5D C6D C1D -0.4(2) . . . . ?
C4D C5D C6D C10D 178.05(15) . . . . ?
C5D C6D C1D O1D -178.08(14) . . . . ?
C10D C6D C1D O1D 3.5(2) . . . . ?
C5D C6D C1D C2D 1.3(2) . . . . ?
C10D C6D C1D C2D -177.11(15) . . . . ?
C3D C2D C1D O1D 178.15(14) . . . . ?
C10C C2D C1D O1D -5.0(2) . . . . ?
C3D C2D C1D C6D -1.2(2) . . . . ?
C10C C2D C1D C6D 175.65(15) . . . . ?
C1D C6D C10D C2A 86.77(19) . . . . ?
C5D C6D C10D C2A -91.56(18) . . . . ?
C6D C10D C2A C3A 89.28(19) . . . . ?
C6D C10D C2A C1A -89.11(19) . . . . ?
C1A C2A C3A C4A 0.2(2) . . . . ?
C10D C2A C3A C4A -178.31(15) . . . . ?
C2A C3A C4A C5A 1.5(2) . . . . ?
C2A C3A C4A C7A -176.23(15) . . . . ?
C3A C4A C5A C6A -1.6(3) . . . . ?
C7A C4A C5A C6A 176.04(16) . . . . ?
C4A C5A C6A C1A 0.1(3) . . . . ?
C4A C5A C6A C10A 179.93(16) . . . . ?
C5A C6A C1A O1A -177.17(15) . . . . ?
C10A C6A C1A O1A 3.0(2) . . . . ?
C5A C6A C1A C2A 1.6(2) . . . . ?
C10A C6A C1A C2A -178.19(15) . . . . ?
C3A C2A C1A O1A 177.07(14) . . . . ?
C10D C2A C1A O1A -4.5(2) . . . . ?
C3A C2A C1A C6A -1.8(2) . . . . ?
C10D C2A C1A C6A 176.69(15) . . . . ?
C1A C6A C10A C2B 91.0(2) . . . . ?
C5A C6A C10A C2B -88.9(2) . . . . ?
C6A C10A C2B C3B 94.9(2) . . . . ?
C6A C10A C2B C1B -84.4(2) . . . . ?
C1B C2B C3B C4B 0.0(2) . . . . ?
C10A C2B C3B C4B -179.33(15) . . . . ?
C2B C3B C4B C5B 1.6(2) . . . . ?
C2B C3B C4B C7BD -175.5(2) . . . . ?
C2B C3B C4B C7B -176.6(2) . . . . ?
C3B C4B C5B C6B -0.9(2) . . . . ?
C7BD C4B C5B C6B 175.2(3) . . . . ?
C7B C4B C5B C6B 177.52(18) . . . . ?
C4B C5B C6B C1B -1.3(2) . . . . ?
C4B C5B C6B C10B 178.14(15) . . . . ?
C5B C6B C1B O1B -175.25(13) . . . . ?
C10B C6B C1B O1B 5.4(2) . . . . ?
C5B C6B C1B C2B 2.9(2) . . . . ?
C10B C6B C1B C2B -176.47(14) . . . . ?
C3B C2B C1B O1B 175.88(13) . . . . ?
C10A C2B C1B O1B -4.8(2) . . . . ?
C3B C2B C1B C6B -2.3(2) . . . . ?
C10A C2B C1B C6B 177.00(14) . . . . ?
C5B C6B C10B C2C -96.26(17) . . . . ?
C1B C6B C10B C2C 83.11(19) . . . . ?
C3C C2C C10B C6B 89.02(18) . . . . ?
C1C C2C C10B C6B -90.96(18) . . . . ?
C5C C4C C7C C8C 125.4(3) . . . . ?
C3C C4C C7C C8C -51.0(3) . . . . ?
C7CD C4C C7C C8C -136.8(16) . . . . ?
C5C C4C C7C C9C -115.9(3) . . . . ?
C3C C4C C7C C9C 67.7(3) . . . . ?
C7CD C4C C7C C9C -18.1(14) . . . . ?
C5D C4D C7D C8D -78.4(2) . . . . ?
C3D C4D C7D C8D 99.3(2) . . . . ?
C7DD C4D C7D C8D -54(2) . . . . ?
C5D C4D C7D C9D 47.8(3) . . . . ?
C3D C4D C7D C9D -134.4(2) . . . . ?
C7DD C4D C7D C9D 72(2) . . . . ?
C3A C4A C7A C9A -153.83(17) . . . . ?
C5A C4A C7A C9A 28.6(2) . . . . ?
C3A C4A C7A C8A 81.1(2) . . . . ?
C5A C4A C7A C8A -96.5(2) . . . . ?
C5B C4B C7B C9B -105.4(6) . . . . ?
C3B C4B C7B C9B 72.8(6) . . . . ?
C7BD C4B C7B C9B 70.1(10) . . . . ?
C5B C4B C7B C8B 133.0(2) . . . . ?
C3B C4B C7B C8B -48.8(3) . . . . ?
C7BD C4B C7B C8B -51.5(7) . . . . ?
C5B C4B C7BD C9BD 55.9(5) . . . . ?
C3B C4B C7BD C9BD -127.7(3) . . . . ?
C7B C4B C7BD C9BD 50.1(6) . . . . ?
C5B C4B C7BD C8BD -65.2(10) . . . . ?
C3B C4B C7BD C8BD 111.2(9) . . . . ?
C7B C4B C7BD C8BD -71.0(11) . . . . ?
C5C C4C C7CD C8CD -12.8(8) . . . . ?
C3C C4C C7CD C8CD 148.4(6) . . . . ?
C7C C4C C7CD C8CD -106.6(18) . . . . ?
C5C C4C C7CD C9CD 131.7(5) . . . . ?
C3C C4C C7CD C9CD -67.1(7) . . . . ?
C7C C4C C7CD C9CD 37.8(12) . . . . ?
C5D C4D C7DD C8DD -52(3) . . . . ?
C3D C4D C7DD C8DD 110(3) . . . . ?
C7D C4D C7DD C8DD 149(5) . . . . ?
C5D C4D C7DD C9DD 109(2) . . . . ?
C3D C4D C7DD C9DD -89(2) . . . . ?
C7D C4D C7DD C9DD -50.4(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.051

#======================================================================
_iucr_refine_instruction_details 
;
TITL xm in C2/c
CELL 0.71073 24.8512 9.4124 29.2147 90.000 103.211 90.000
ZERR 8.0000 0.0034 0.0013 0.0040 0.000 0.002 0.000
LATT 7
SYMM -X, Y, 0.5-Z
SFAC C H O
UNIT 320 384 32
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.23 0.1 0.06
OMIT  -2 2 11
OMIT  2 0 2
OMIT   -4 2 5
OMIT     -1 3 5
OMIT     -8 0 8
OMIT         3 3 3
OMIT         3 1 8
OMIT         -8 2 5
OMIT         0 2 2
OMIT         -4 2 8
OMIT         7 1 3
OMIT         -4 4 6
OMIT         -10 0 10
OMIT         3 3 10
HTAB
CONF
BOND $H
OMIT      8 0 6
OMIT   8 0 2
OMIT   -10 0 8
OMIT   -3 1 9
EADP C7C C7CD
EADP C8C C9CD
EADP C9B C8BD
EADP C7B C7BD
EADP C8D C8DD
EADP C7D C7DD
EADP C9D C9DD
DFIX 1.54 0.008 C9CD C7CD
DFIX 1.54 0.008 C7C C9C
DFIX 1.54 0.008 C7C C8C
DFIX 1.54 0.008 C4B C7BD
DFIX 1.54 0.008 C9BD C7BD
DFIX 1.54 0.008 C4B C7B
DFIX 1.54 0.008 C7B C8B
DFIX 1.54 0.008 C7B C9B
DFIX 1.54 0.008 C7BD C8BD
DFIX 1.54 0.008 C7D C8D
DFIX 1.54 0.008 C7CD C4C
DFIX 1.54 0.008 C7C C9C
DFIX 1.54 0.008 C7C C8C
DFIX 1.54 0.008 C4B C7B
DFIX 1.54 0.008 C4D C7DD
DFIX 1.54 0.008 C8DD C7DD
DFIX 1.54 0.008 C9DD C7DD
L.S. 20
ACTA 50
WGHT    0.076300    8.617001
FVAR       0.22891   0.69372   0.58925   0.93151
O1C   3    0.259149    0.599392    0.333758    11.00000    0.04036    0.02345 =
         0.02616    0.00223    0.01296   -0.00245
AFIX 147
H1C   2    0.253720    0.633770    0.358853    11.00000   -1.20000
AFIX   0
C4C   1    0.349313    0.221865    0.360747    11.00000    0.02689    0.04075 =
         0.04575   -0.00206    0.00616    0.00566
O1B   3    0.153691    0.549676    0.297894    11.00000    0.03497    0.02814 =
         0.03029    0.00155    0.00872    0.00450
AFIX 147
H1B   2    0.188208    0.559140    0.305202    11.00000   -1.20000
AFIX   0
C3C   1    0.308611    0.240624    0.319648    11.00000    0.02781    0.03523 =
         0.03824   -0.00570    0.00965    0.00268
AFIX  43
H3C   2    0.301761    0.165907    0.297203    11.00000   -1.20000
AFIX   0
O1D   3    0.230043    0.689828    0.410829    11.00000    0.04575    0.02170 =
         0.02576    0.00246    0.00672    0.00144
AFIX 147
H1D   2    0.195341    0.687186    0.403732    11.00000   -1.20000
AFIX   0
C2C   1    0.277653    0.364568    0.310257    11.00000    0.02391    0.03093 =
         0.02936    0.00000    0.01241   -0.00262
O1A   3    0.123187    0.648587    0.372936    11.00000    0.04519    0.03756 =
         0.02738    0.00420    0.01237    0.01284
AFIX 147
H1A   2    0.128293    0.620838    0.346930    11.00000   -1.20000
AFIX   0
C1C   1    0.288409    0.473493    0.343415    11.00000    0.02468    0.02809 =
         0.02866    0.00295    0.01218   -0.00406
C6C   1    0.328455    0.459258    0.385239    11.00000    0.02503    0.03466 =
         0.03103   -0.00022    0.00872   -0.00943
C5C   1    0.358249    0.332375    0.392826    11.00000    0.02317    0.04538 =
         0.03755    0.00183    0.00228   -0.00156
AFIX  43
H5C   2    0.385737    0.321474    0.421124    11.00000   -1.20000
AFIX   0
C10C  1    0.338436    0.574368    0.422596    11.00000    0.03306    0.03356 =
         0.03227   -0.00001    0.00480   -0.01393
AFIX  23
H10A  2    0.377921    0.573573    0.439165    11.00000   -1.20000
H10B  2    0.330261    0.668117    0.407216    11.00000   -1.20000
AFIX   0
C2D   1    0.303224    0.555142    0.458170    11.00000    0.03367    0.02235 =
         0.02656   -0.00298    0.00460   -0.01044
C3D   1    0.323654    0.476580    0.498681    11.00000    0.02876    0.02795 =
         0.03143   -0.00057    0.00084   -0.00747
AFIX  43
H3D   2    0.360249    0.440331    0.504187    11.00000   -1.20000
AFIX   0
C4D   1    0.292254    0.449456    0.531331    11.00000    0.03477    0.02702 =
         0.02680    0.00156   -0.00008   -0.00923
C5D   1    0.238809    0.502441    0.522148    11.00000    0.03873    0.02962 =
         0.02399   -0.00121    0.00819   -0.00759
AFIX  43
H5D   2    0.216709    0.483945    0.544061    11.00000   -1.20000
AFIX   0
C6D   1    0.216106    0.581965    0.481967    11.00000    0.03883    0.02171 =
         0.02398   -0.00429    0.00710   -0.00223
C1D   1    0.249535    0.608186    0.450568    11.00000    0.04073    0.01659 =
         0.02197   -0.00217    0.00562   -0.00498
C10D  1    0.156618    0.633477    0.472901    11.00000    0.04459    0.03183 =
         0.02405   -0.00406    0.01171    0.00728
AFIX  23
H10C  2    0.146656    0.648685    0.503464    11.00000   -1.20000
H10D  2    0.153860    0.726225    0.456546    11.00000   -1.20000
AFIX   0
C2A   1    0.115284    0.531478    0.443649    11.00000    0.02961    0.03810 =
         0.02537   -0.00244    0.00918    0.01178
C3A   1    0.091013    0.424938    0.464872    11.00000    0.02943    0.04292 =
         0.02113   -0.00132    0.00817    0.01003
AFIX  43
H3A   2    0.100009    0.418594    0.498208    11.00000   -1.20000
AFIX   0
C4A   1    0.054009    0.326894    0.439349    11.00000    0.02210    0.04933 =
         0.02460    0.00018    0.00785    0.00712
C5A   1    0.042366    0.335988    0.390402    11.00000    0.01983    0.06135 =
         0.02496   -0.00168    0.00510    0.00268
AFIX  43
H5A   2    0.017980    0.268618    0.372302    11.00000   -1.20000
AFIX   0
C6A   1    0.065516    0.441166    0.367314    11.00000    0.01988    0.06018 =
         0.02257    0.00275    0.00575    0.01070
C1A   1    0.101208    0.538823    0.394327    11.00000    0.02746    0.04193 =
         0.02638    0.00325    0.01033    0.01297
C10A  1    0.051456    0.446326    0.313630    11.00000    0.02134    0.07315 =
         0.02252    0.00532    0.00367    0.00691
AFIX  23
H10E  2    0.013103    0.412294    0.301778    11.00000   -1.20000
H10F  2    0.053129    0.546173    0.303392    11.00000   -1.20000
AFIX   0
C2B   1    0.090027    0.357194    0.291965    11.00000    0.02308    0.05155 =
         0.01617    0.00636    0.00166    0.00092
C3B   1    0.075770    0.218930    0.277443    11.00000    0.02832    0.05785 =
         0.02194    0.00933   -0.00275   -0.01476
AFIX  43
H3B   2    0.041398    0.181987    0.281035    11.00000   -1.20000
AFIX   0
C4B   1    0.109989    0.132747    0.257853    11.00000    0.04328    0.03710 =
         0.02268    0.00690   -0.00466   -0.01246
C5B   1    0.160321    0.188120    0.254158    11.00000    0.03621    0.02868 =
         0.02128    0.00219    0.00166    0.00070
AFIX  43
H5B   2    0.184492    0.130215    0.241287    11.00000   -1.20000
AFIX   0
C6B   1    0.177000    0.325210    0.268526    11.00000    0.02663    0.02792 =
         0.01820    0.00329    0.00521   -0.00038
C1B   1    0.140578    0.409437    0.286423    11.00000    0.02717    0.02866 =
         0.01866    0.00398    0.00386    0.00148
C10B  1    0.233573    0.378352    0.264910    11.00000    0.02977    0.02935 =
         0.02482   -0.00090    0.01202   -0.00039
AFIX  23
H10G  2    0.230441    0.479514    0.255393    11.00000   -1.20000
H10H  2    0.245543    0.324426    0.239883    11.00000   -1.20000
PART 1
AFIX   0
C7C   1    0.381195    0.078956    0.371549    21.00000    0.02718    0.03344 =
         0.05267    0.01720    0.01834    0.00270
AFIX  13
H7C   2    0.405513    0.082776    0.403927    21.00000   -1.20000
AFIX   0
C7D   1    0.318042    0.368494    0.576011    41.00000    0.02761    0.02809 =
         0.02944    0.00507    0.00265   -0.00131
AFIX  13
H7D   2    0.351932    0.320617    0.570514    41.00000   -1.20000
PART 0
AFIX   0
C7A   1    0.026321    0.218818    0.464980    11.00000    0.02623    0.05038 =
         0.02306   -0.00067    0.00564    0.00242
AFIX  13
H7A   2    0.053878    0.191647    0.494301    11.00000   -1.20000
PART 1
AFIX   0
C7B   1    0.099338   -0.022600    0.237217    31.00000    0.01630    0.02976 =
         0.03775   -0.00418    0.00625    0.00227
AFIX  13
H7B   2    0.134715   -0.061602    0.231627    31.00000   -1.20000
AFIX   0
C9C   1    0.418486    0.061976    0.334284    21.00000    0.04841    0.04487 =
         0.06354    0.01204    0.02685    0.01881
AFIX  33
H9C1  2    0.442257    0.145644    0.335571    21.00000   -1.50000
H9C2  2    0.394693    0.053084    0.302662    21.00000   -1.50000
H9C3  2    0.441483   -0.023260    0.341663    21.00000   -1.50000
AFIX   0
C8C   1    0.344642   -0.050976    0.367199    21.00000    0.05650    0.04522 =
         0.04110    0.01906    0.02446    0.01433
AFIX  33
H8C1  2    0.367711   -0.136326    0.373722    21.00000   -1.50000
H8C2  2    0.321450   -0.056369    0.335244    21.00000   -1.50000
H8C3  2    0.321065   -0.044486    0.389812    21.00000   -1.50000
AFIX   0
C9D   1    0.280759    0.253305    0.587389    41.00000    0.03952    0.03057 =
         0.03726    0.00843    0.00481   -0.00593
AFIX  33
H9D1  2    0.299230    0.205150    0.616486    41.00000   -1.50000
H9D2  2    0.272730    0.184336    0.561594    41.00000   -1.50000
H9D3  2    0.246148    0.295755    0.591462    41.00000   -1.50000
PART 0
AFIX   0
C8A   1   -0.023057    0.285313    0.480082    11.00000    0.03548    0.05433 =
         0.05007    0.00263    0.02216    0.00137
AFIX 137
H8A1  2   -0.010745    0.368835    0.499715    11.00000   -1.50000
H8A2  2   -0.039131    0.215732    0.498064    11.00000   -1.50000
H8A3  2   -0.050930    0.313976    0.452143    11.00000   -1.50000
AFIX   0
C9A   1    0.008951    0.082969    0.437376    11.00000    0.05586    0.05534 =
         0.03105   -0.00476    0.01352   -0.00530
AFIX 137
H9A1  2   -0.020455    0.104362    0.409643    11.00000   -1.50000
H9A2  2   -0.004657    0.014387    0.457314    11.00000   -1.50000
H9A3  2    0.040772    0.042613    0.427382    11.00000   -1.50000
PART 1
AFIX   0
C8B   1    0.078190   -0.121718    0.271114    31.00000    0.04408    0.02742 =
         0.03949   -0.00058    0.00485    0.00337
AFIX  33
H8B1  2    0.105470   -0.125916    0.301177    31.00000   -1.50000
H8B2  2    0.072497   -0.217187    0.257479    31.00000   -1.50000
H8B3  2    0.043125   -0.085211    0.276286    31.00000   -1.50000
AFIX   0
C9B   1    0.057309   -0.012112    0.190376    31.00000    0.04534    0.03958 =
         0.02879   -0.00803    0.00458    0.00565
AFIX  33
H9B1  2    0.071368    0.051922    0.169359    31.00000   -1.50000
H9B2  2    0.022367    0.025076    0.195599    31.00000   -1.50000
H9B3  2    0.051152   -0.106585    0.176034    31.00000   -1.50000
PART 2
AFIX   0
C9BD  1    0.118395   -0.119602    0.265055   -31.00000    0.04453    0.02118 =
         0.02847   -0.00089    0.00636   -0.00035
AFIX  33
H9B4  2    0.100264   -0.211271    0.256280   -31.00000   -1.50000
H9B5  2    0.127255   -0.109737    0.299356   -31.00000   -1.50000
H9B6  2    0.152505   -0.114810    0.253660   -31.00000   -1.50000
AFIX   0
C8CD  1    0.443969    0.131317    0.389389   -21.00000    0.02783    0.03681 =
         0.07321    0.01741    0.01146    0.01504
AFIX  33
H8C4  2    0.466303    0.045292    0.389858   -21.00000   -1.50000
H8C5  2    0.441367    0.154712    0.421499   -21.00000   -1.50000
H8C6  2    0.461374    0.210304    0.376344   -21.00000   -1.50000
AFIX   0
C9CD  1    0.359823   -0.029594    0.358743   -21.00000    0.05650    0.04522 =
         0.04110    0.01906    0.02446    0.01433
AFIX  33
H9C4  2    0.322354   -0.016334    0.339453   -21.00000   -1.50000
H9C5  2    0.357825   -0.059582    0.390436   -21.00000   -1.50000
H9C6  2    0.378902   -0.102591    0.344493   -21.00000   -1.50000
AFIX   0
C7BD  1    0.080081   -0.000817    0.243261   -31.00000    0.01630    0.02976 =
         0.03775   -0.00418    0.00625    0.00227
AFIX  13
H7BD  2    0.045551   -0.003838    0.255336   -31.00000   -1.20000
AFIX   0
C7CD  1    0.391100    0.108033    0.361580   -21.00000    0.02718    0.03344 =
         0.05267    0.01720    0.01834    0.00270
AFIX  13
H7CD  2    0.397800    0.115242    0.329186   -21.00000   -1.20000
AFIX   0
C8BD  1    0.065453   -0.007432    0.189521   -31.00000    0.04534    0.03958 =
         0.02879   -0.00803    0.00458    0.00565
AFIX  33
H8B4  2    0.045329   -0.095619    0.179261   -31.00000   -1.50000
H8B5  2    0.099439   -0.005050    0.177893   -31.00000   -1.50000
H8B6  2    0.042218    0.074137    0.176980   -31.00000   -1.50000
AFIX   0
C8DD  1    0.289258    0.481254    0.627651   -41.00000    0.08730    0.03231 =
         0.03222    0.00533   -0.02368   -0.01291
AFIX  33
H8D1  2    0.265209    0.564015    0.618775   -41.00000   -1.50000
H8D2  2    0.324969    0.512170    0.646900   -41.00000   -1.50000
H8D3  2    0.271892    0.414730    0.645701   -41.00000   -1.50000
AFIX   0
C7DD  1    0.298173    0.407547    0.583222   -41.00000    0.02761    0.02809 =
         0.02944    0.00507    0.00265   -0.00131
AFIX  13
H7DD  2    0.339394    0.415139    0.591861   -41.00000   -1.20000
AFIX   0
C9DD  1    0.296982    0.246060    0.575888   -41.00000    0.03952    0.03057 =
         0.03726    0.00843    0.00481   -0.00593
AFIX  33
H9D4  2    0.305753    0.198344    0.606509   -41.00000   -1.50000
H9D5  2    0.324348    0.219527    0.558000   -41.00000   -1.50000
H9D6  2    0.260086    0.217165    0.558469   -41.00000   -1.50000
PART 1
AFIX   0
C8D   1    0.336646    0.470117    0.616505    41.00000    0.08730    0.03231 =
         0.03222    0.00533   -0.02368   -0.01291
AFIX  33
H8D4  2    0.360279    0.543541    0.607585    41.00000   -1.50000
H8D5  2    0.357482    0.418014    0.643916    41.00000   -1.50000
H8D6  2    0.304255    0.514778    0.624304    41.00000   -1.50000
HKLF 4
 
REM  xm in C2/c
REM R1 =  0.0601 for   6706 Fo > 4sig(Fo)  and  0.0693 for all   7870 data
REM    445 parameters refined using     17 restraints
 
END  
     
WGHT      0.0761      8.4115 
REM Highest difference peak  0.501,  deepest hole -0.295,  1-sigma level  0.051
Q1    1   0.2711  0.4961  0.5385  11.00000  0.05    0.50
Q2    1   0.3714 -0.0174  0.3431  11.00000  0.05    0.49
Q3    1   0.3056  0.5012  0.5166  11.00000  0.05    0.39
Q4    1   0.3626  0.0326  0.3731  11.00000  0.05    0.37
Q5    1   0.3831  0.1030  0.3929  11.00000  0.05    0.36
;
####################################################################### 
# 
# 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_C:
_database_code_depnum_ccdc_archive 'CCDC 1048935'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        p-iso-propylcalix[4]arene
_chemical_name_common            'Form Ip'
_chemical_formula_moiety         'C40 H48 O4'
_chemical_formula_sum            'C40 H48 O4'
_chemical_compound_source        synthesis
_chemical_melting_point          567

_exptl_crystal_description       'block shaped'
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         592.78

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

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

_cell_length_a                   9.4324(11)
_cell_length_b                   15.3488(18)
_cell_length_c                   23.578(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.751(2)
_cell_angle_gamma                90.00
_cell_volume                     3373.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1021
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.64
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'f and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14481
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.30
_reflns_number_total             7453
_reflns_number_gt                3730
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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.
;

_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)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.000
_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
O1A O 0.42092(18) 0.77931(12) 0.26062(8) 0.0246(5) Uani 1 1 d . . .
H1A H 0.4290 0.8325 0.2535 0.030 Uiso 1 1 calc R . .
O1D O 0.21896(18) 0.78300(13) 0.32627(8) 0.0241(5) Uani 1 1 d . . .
H1D H 0.2801 0.7742 0.3044 0.029 Uiso 1 1 calc R . .
O1C O 0.21033(19) 0.95467(13) 0.31658(7) 0.0243(5) Uani 1 1 d . . .
H1C H 0.2112 0.9004 0.3212 0.029 Uiso 1 1 calc R . .
O1B O 0.41172(18) 0.94949(13) 0.24875(8) 0.0249(5) Uani 1 1 d . . .
H1B H 0.3467 0.9572 0.2689 0.030 Uiso 1 1 calc R . .
C3B C 0.7927(3) 0.99643(18) 0.29076(11) 0.0200(6) Uani 1 1 d . . .
H3B H 0.8829 0.9719 0.2865 0.024 Uiso 1 1 calc R . .
C2A C 0.5515(3) 0.67358(18) 0.32227(11) 0.0188(6) Uani 1 1 d . . .
C2D C 0.2282(3) 0.79580(18) 0.42754(12) 0.0213(6) Uani 1 1 d . . .
C5A C 0.8078(3) 0.74670(18) 0.30036(11) 0.0222(6) Uani 1 1 d . . .
H5A H 0.8955 0.7725 0.2939 0.027 Uiso 1 1 calc R . .
C6A C 0.6790(3) 0.78549(18) 0.27622(11) 0.0196(6) Uani 1 1 d . . .
C6B C 0.5287(3) 1.06773(18) 0.30506(11) 0.0198(6) Uani 1 1 d . . .
C3C C 0.3708(3) 1.11470(17) 0.42132(11) 0.0197(6) Uani 1 1 d . . .
H3C H 0.4247 1.1671 0.4222 0.024 Uiso 1 1 calc R . .
C1A C 0.5523(3) 0.74712(18) 0.28722(11) 0.0192(6) Uani 1 1 d . . .
C2B C 0.6681(3) 0.95153(18) 0.26796(11) 0.0207(6) Uani 1 1 d . . .
C3A C 0.6822(3) 0.63626(18) 0.34432(11) 0.0217(6) Uani 1 1 d . . .
H3A H 0.6835 0.5854 0.3673 0.026 Uiso 1 1 calc R . .
C2C C 0.3346(3) 1.07167(18) 0.36912(11) 0.0186(6) Uani 1 1 d . . .
C6D C 0.3619(3) 0.68021(18) 0.38801(12) 0.0215(6) Uani 1 1 d . . .
C4B C 0.7902(3) 1.07499(18) 0.31918(11) 0.0201(6) Uani 1 1 d . . .
C6C C 0.2161(3) 0.96138(18) 0.41938(11) 0.0196(6) Uani 1 1 d . . .
C7B C 0.9287(3) 1.12277(18) 0.34095(11) 0.0221(6) Uani 1 1 d . . .
H7B H 1.0093 1.0853 0.3322 0.027 Uiso 1 1 calc R . .
C4C C 0.3314(3) 1.08419(18) 0.47237(11) 0.0197(6) Uani 1 1 d . . .
C1D C 0.2721(3) 0.75334(19) 0.38111(11) 0.0217(6) Uani 1 1 d . . .
C1C C 0.2547(3) 0.99537(18) 0.36901(11) 0.0197(6) Uani 1 1 d . . .
C5C C 0.2570(3) 1.00657(18) 0.47059(11) 0.0209(6) Uani 1 1 d . . .
H5C H 0.2330 0.9833 0.5052 0.025 Uiso 1 1 calc R . .
C10C C 0.1331(3) 0.87607(17) 0.41982(12) 0.0229(6) Uani 1 1 d . . .
H10A H 0.0746 0.8781 0.4513 0.027 Uiso 1 1 calc R . .
H10B H 0.0666 0.8708 0.3832 0.027 Uiso 1 1 calc R . .
C5B C 0.6569(3) 1.10934(18) 0.32630(11) 0.0193(6) Uani 1 1 d . . .
H5B H 0.6536 1.1629 0.3463 0.023 Uiso 1 1 calc R . .
C3D C 0.2776(3) 0.76309(19) 0.48175(12) 0.0247(7) Uani 1 1 d . . .
H3D H 0.2498 0.7919 0.5140 0.030 Uiso 1 1 calc R . .
C10B C 0.3859(3) 1.10667(17) 0.31544(11) 0.0185(6) Uani 1 1 d . . .
H10C H 0.3961 1.1707 0.3188 0.022 Uiso 1 1 calc R . .
H10D H 0.3123 1.0941 0.2818 0.022 Uiso 1 1 calc R . .
C5D C 0.4080(3) 0.65035(18) 0.44328(12) 0.0235(7) Uani 1 1 d . . .
H5D H 0.4700 0.6013 0.4486 0.028 Uiso 1 1 calc R . .
C10D C 0.4123(3) 0.63525(18) 0.33710(11) 0.0215(6) Uani 1 1 d . . .
H10E H 0.3365 0.6403 0.3033 0.026 Uiso 1 1 calc R . .
H10F H 0.4269 0.5725 0.3459 0.026 Uiso 1 1 calc R . .
C7A C 0.9540(3) 0.62620(19) 0.35531(12) 0.0261(7) Uani 1 1 d . . .
H7A H 1.0330 0.6644 0.3457 0.031 Uiso 1 1 calc R . .
C4A C 0.8126(3) 0.67177(19) 0.33352(11) 0.0204(6) Uani 1 1 d . . .
C1B C 0.5374(3) 0.99013(19) 0.27475(11) 0.0215(6) Uani 1 1 d . . .
C7C C 0.3651(3) 1.13817(18) 0.52686(11) 0.0216(6) Uani 1 1 d . . .
H7C H 0.4569 1.1699 0.5250 0.026 Uiso 1 1 calc R . .
C10A C 0.6779(3) 0.86514(18) 0.23798(11) 0.0227(6) Uani 1 1 d . . .
H10G H 0.7665 0.8648 0.2202 0.027 Uiso 1 1 calc R . .
H10H H 0.5955 0.8604 0.2066 0.027 Uiso 1 1 calc R . .
C4D C 0.3660(3) 0.69031(19) 0.49140(12) 0.0247(7) Uani 1 1 d . . .
C7D C 0.4087(3) 0.6563(2) 0.55222(12) 0.0314(7) Uani 1 1 d . . .
H7D H 0.4107 0.7074 0.5786 0.038 Uiso 1 1 calc R . .
C8C C 0.2482(3) 1.20693(19) 0.52937(12) 0.0315(8) Uani 1 1 d . . .
H8C1 H 0.2385 1.2430 0.4947 0.047 Uiso 1 1 calc R . .
H8C2 H 0.2747 1.2438 0.5633 0.047 Uiso 1 1 calc R . .
H8C3 H 0.1568 1.1779 0.5318 0.047 Uiso 1 1 calc R . .
C8A C 0.9785(3) 0.6131(2) 0.42031(12) 0.0318(7) Uani 1 1 d . . .
H8A1 H 0.9739 0.6696 0.4394 0.048 Uiso 1 1 calc R . .
H8A2 H 1.0731 0.5869 0.4322 0.048 Uiso 1 1 calc R . .
H8A3 H 0.9043 0.5745 0.4310 0.048 Uiso 1 1 calc R . .
C9C C 0.3860(3) 1.0849(2) 0.58148(12) 0.0307(7) Uani 1 1 d . . .
H9C1 H 0.2938 1.0606 0.5879 0.046 Uiso 1 1 calc R . .
H9C2 H 0.4243 1.1223 0.6139 0.046 Uiso 1 1 calc R . .
H9C3 H 0.4536 1.0374 0.5780 0.046 Uiso 1 1 calc R . .
C9B C 0.9500(3) 1.1362(2) 0.40549(13) 0.0423(9) Uani 1 1 d . . .
H9B1 H 0.8791 1.1781 0.4152 0.063 Uiso 1 1 calc R . .
H9B2 H 1.0468 1.1586 0.4184 0.063 Uiso 1 1 calc R . .
H9B3 H 0.9378 1.0805 0.4245 0.063 Uiso 1 1 calc R . .
C9D C 0.5578(3) 0.6145(2) 0.56302(14) 0.0401(8) Uani 1 1 d . . .
H9D1 H 0.5594 0.5634 0.5382 0.060 Uiso 1 1 calc R . .
H9D2 H 0.5799 0.5966 0.6033 0.060 Uiso 1 1 calc R . .
H9D3 H 0.6295 0.6568 0.5545 0.060 Uiso 1 1 calc R . .
C9A C 0.9649(3) 0.5392(2) 0.32460(13) 0.0368(8) Uani 1 1 d . . .
H9A1 H 0.8889 0.5001 0.3332 0.055 Uiso 1 1 calc R . .
H9A2 H 1.0586 0.5128 0.3378 0.055 Uiso 1 1 calc R . .
H9A3 H 0.9540 0.5491 0.2831 0.055 Uiso 1 1 calc R . .
C8B C 0.9394(3) 1.2089(2) 0.31017(15) 0.0430(9) Uani 1 1 d . . .
H8B1 H 0.9280 1.1988 0.2687 0.065 Uiso 1 1 calc R . .
H8B2 H 1.0333 1.2353 0.3231 0.065 Uiso 1 1 calc R . .
H8B3 H 0.8637 1.2483 0.3188 0.065 Uiso 1 1 calc R . .
C8D C 0.2965(4) 0.5938(2) 0.56771(15) 0.0530(10) Uani 1 1 d . . .
H8D1 H 0.2023 0.6221 0.5614 0.079 Uiso 1 1 calc R . .
H8D2 H 0.3205 0.5771 0.6082 0.079 Uiso 1 1 calc R . .
H8D3 H 0.2941 0.5416 0.5436 0.079 Uiso 1 1 calc R . .


_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
O1A C1A 1.392(3) . ?
O1A H1A 0.8400 . ?
O1D C1D 1.390(3) . ?
O1D H1D 0.8400 . ?
O1C C1C 1.392(3) . ?
O1C H1C 0.8400 . ?
O1B C1B 1.396(3) . ?
O1B H1B 0.8400 . ?
C3B C4B 1.381(4) . ?
C3B C2B 1.398(4) . ?
C3B H3B 0.9500 . ?
C2A C3A 1.387(4) . ?
C2A C1A 1.400(4) . ?
C2A C10D 1.527(3) . ?
C2D C3D 1.386(4) . ?
C2D C1D 1.391(4) . ?
C2D C10C 1.518(4) . ?
C5A C4A 1.388(4) . ?
C5A C6A 1.395(4) . ?
C5A H5A 0.9500 . ?
C6A C1A 1.391(4) . ?
C6A C10A 1.518(4) . ?
C6B C5B 1.392(3) . ?
C6B C1B 1.398(4) . ?
C6B C10B 1.526(3) . ?
C3C C2C 1.393(4) . ?
C3C C4C 1.394(4) . ?
C3C H3C 0.9500 . ?
C2B C1B 1.398(4) . ?
C2B C10A 1.512(4) . ?
C3A C4A 1.403(4) . ?
C3A H3A 0.9500 . ?
C2C C1C 1.393(4) . ?
C2C C10B 1.520(3) . ?
C6D C5D 1.387(4) . ?
C6D C1D 1.400(4) . ?
C6D C10D 1.522(4) . ?
C4B C5B 1.397(3) . ?
C4B C7B 1.518(3) . ?
C6C C5C 1.395(4) . ?
C6C C1C 1.395(4) . ?
C6C C10C 1.526(4) . ?
C7B C9B 1.518(4) . ?
C7B C8B 1.519(4) . ?
C7B H7B 1.0000 . ?
C4C C5C 1.380(4) . ?
C4C C7C 1.521(4) . ?
C5C H5C 0.9500 . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C5B H5B 0.9500 . ?
C3D C4D 1.392(4) . ?
C3D H3D 0.9500 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C5D C4D 1.399(4) . ?
C5D H5D 0.9500 . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C7A C4A 1.524(4) . ?
C7A C8A 1.528(4) . ?
C7A C9A 1.529(4) . ?
C7A H7A 1.0000 . ?
C7C C9C 1.512(4) . ?
C7C C8C 1.534(4) . ?
C7C H7C 1.0000 . ?
C10A H10G 0.9900 . ?
C10A H10H 0.9900 . ?
C4D C7D 1.521(4) . ?
C7D C8D 1.514(4) . ?
C7D C9D 1.532(4) . ?
C7D H7D 1.0000 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 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
C1A O1A H1A 109.5 . . ?
C1D O1D H1D 109.5 . . ?
C1C O1C H1C 109.5 . . ?
C1B O1B H1B 109.5 . . ?
C4B C3B C2B 122.8(2) . . ?
C4B C3B H3B 118.6 . . ?
C2B C3B H3B 118.6 . . ?
C3A C2A C1A 118.0(2) . . ?
C3A C2A C10D 120.1(3) . . ?
C1A C2A C10D 121.9(2) . . ?
C3D C2D C1D 117.2(3) . . ?
C3D C2D C10C 120.9(3) . . ?
C1D C2D C10C 121.8(2) . . ?
C4A C5A C6A 122.4(2) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A H5A 118.8 . . ?
C1A C6A C5A 117.6(3) . . ?
C1A C6A C10A 121.5(2) . . ?
C5A C6A C10A 120.9(2) . . ?
C5B C6B C1B 117.3(2) . . ?
C5B C6B C10B 120.1(2) . . ?
C1B C6B C10B 122.5(2) . . ?
C2C C3C C4C 122.8(3) . . ?
C2C C3C H3C 118.6 . . ?
C4C C3C H3C 118.6 . . ?
C6A C1A O1A 119.8(2) . . ?
C6A C1A C2A 122.2(2) . . ?
O1A C1A C2A 117.9(2) . . ?
C3B C2B C1B 116.8(3) . . ?
C3B C2B C10A 120.3(2) . . ?
C1B C2B C10A 122.9(2) . . ?
C2A C3A C4A 121.7(3) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C3C C2C C1C 117.4(2) . . ?
C3C C2C C10B 120.1(2) . . ?
C1C C2C C10B 122.5(2) . . ?
C5D C6D C1D 118.1(3) . . ?
C5D C6D C10D 120.0(3) . . ?
C1D C6D C10D 121.9(2) . . ?
C3B C4B C5B 118.0(2) . . ?
C3B C4B C7B 120.6(2) . . ?
C5B C4B C7B 121.4(3) . . ?
C5C C6C C1C 118.5(3) . . ?
C5C C6C C10C 119.7(2) . . ?
C1C C6C C10C 121.8(2) . . ?
C4B C7B C9B 112.4(2) . . ?
C4B C7B C8B 112.1(2) . . ?
C9B C7B C8B 110.6(3) . . ?
C4B C7B H7B 107.2 . . ?
C9B C7B H7B 107.2 . . ?
C8B C7B H7B 107.2 . . ?
C5C C4C C3C 117.7(2) . . ?
C5C C4C C7C 122.4(2) . . ?
C3C C4C C7C 119.8(2) . . ?
C2D C1D O1D 118.0(2) . . ?
C2D C1D C6D 122.1(3) . . ?
O1D C1D C6D 119.8(2) . . ?
O1C C1C C2C 117.9(2) . . ?
O1C C1C C6C 120.4(2) . . ?
C2C C1C C6C 121.6(2) . . ?
C4C C5C C6C 121.9(3) . . ?
C4C C5C H5C 119.1 . . ?
C6C C5C H5C 119.1 . . ?
C2D C10C C6C 113.8(2) . . ?
C2D C10C H10A 108.8 . . ?
C6C C10C H10A 108.8 . . ?
C2D C10C H10B 108.8 . . ?
C6C C10C H10B 108.8 . . ?
H10A C10C H10B 107.7 . . ?
C6B C5B C4B 122.2(3) . . ?
C6B C5B H5B 118.9 . . ?
C4B C5B H5B 118.9 . . ?
C2D C3D C4D 123.4(3) . . ?
C2D C3D H3D 118.3 . . ?
C4D C3D H3D 118.3 . . ?
C2C C10B C6B 113.3(2) . . ?
C2C C10B H10C 108.9 . . ?
C6B C10B H10C 108.9 . . ?
C2C C10B H10D 108.9 . . ?
C6B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C6D C5D C4D 122.0(3) . . ?
C6D C5D H5D 119.0 . . ?
C4D C5D H5D 119.0 . . ?
C6D C10D C2A 112.9(2) . . ?
C6D C10D H10E 109.0 . . ?
C2A C10D H10E 109.0 . . ?
C6D C10D H10F 109.0 . . ?
C2A C10D H10F 109.0 . . ?
H10E C10D H10F 107.8 . . ?
C4A C7A C8A 112.9(2) . . ?
C4A C7A C9A 111.0(2) . . ?
C8A C7A C9A 110.4(2) . . ?
C4A C7A H7A 107.4 . . ?
C8A C7A H7A 107.4 . . ?
C9A C7A H7A 107.4 . . ?
C5A C4A C3A 118.0(2) . . ?
C5A C4A C7A 121.5(2) . . ?
C3A C4A C7A 120.4(3) . . ?
O1B C1B C6B 119.5(2) . . ?
O1B C1B C2B 117.7(2) . . ?
C6B C1B C2B 122.8(2) . . ?
C9C C7C C4C 114.1(2) . . ?
C9C C7C C8C 109.9(2) . . ?
C4C C7C C8C 110.4(2) . . ?
C9C C7C H7C 107.4 . . ?
C4C C7C H7C 107.4 . . ?
C8C C7C H7C 107.4 . . ?
C2B C10A C6A 115.1(2) . . ?
C2B C10A H10G 108.5 . . ?
C6A C10A H10G 108.5 . . ?
C2B C10A H10H 108.5 . . ?
C6A C10A H10H 108.5 . . ?
H10G C10A H10H 107.5 . . ?
C3D C4D C5D 117.1(3) . . ?
C3D C4D C7D 119.7(3) . . ?
C5D C4D C7D 123.2(3) . . ?
C8D C7D C4D 110.5(3) . . ?
C8D C7D C9D 110.6(3) . . ?
C4D C7D C9D 113.9(2) . . ?
C8D C7D H7D 107.2 . . ?
C4D C7D H7D 107.2 . . ?
C9D C7D H7D 107.2 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
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 . . ?
C7C C9C H9C1 109.5 . . ?
C7C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 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 . . ?
C7D C9D H9D1 109.5 . . ?
C7D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 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 . . ?
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 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A C5A C6A C1A 1.0(4) . . . . ?
C4A C5A C6A C10A -177.3(2) . . . . ?
C5A C6A C1A O1A -175.1(2) . . . . ?
C10A C6A C1A O1A 3.2(4) . . . . ?
C5A C6A C1A C2A 1.6(4) . . . . ?
C10A C6A C1A C2A 179.9(2) . . . . ?
C3A C2A C1A C6A -2.9(4) . . . . ?
C10D C2A C1A C6A 176.2(2) . . . . ?
C3A C2A C1A O1A 173.8(2) . . . . ?
C10D C2A C1A O1A -7.1(4) . . . . ?
C4B C3B C2B C1B 0.4(4) . . . . ?
C4B C3B C2B C10A -179.2(2) . . . . ?
C1A C2A C3A C4A 1.7(4) . . . . ?
C10D C2A C3A C4A -177.4(2) . . . . ?
C4C C3C C2C C1C 0.5(4) . . . . ?
C4C C3C C2C C10B -177.7(2) . . . . ?
C2B C3B C4B C5B 1.5(4) . . . . ?
C2B C3B C4B C7B -177.5(2) . . . . ?
C3B C4B C7B C9B -120.3(3) . . . . ?
C5B C4B C7B C9B 60.8(3) . . . . ?
C3B C4B C7B C8B 114.4(3) . . . . ?
C5B C4B C7B C8B -64.5(3) . . . . ?
C2C C3C C4C C5C 2.0(4) . . . . ?
C2C C3C C4C C7C -175.4(2) . . . . ?
C3D C2D C1D O1D 177.4(2) . . . . ?
C10C C2D C1D O1D -4.1(4) . . . . ?
C3D C2D C1D C6D 0.4(4) . . . . ?
C10C C2D C1D C6D 178.9(2) . . . . ?
C5D C6D C1D C2D -0.4(4) . . . . ?
C10D C6D C1D C2D -178.6(2) . . . . ?
C5D C6D C1D O1D -177.4(2) . . . . ?
C10D C6D C1D O1D 4.4(4) . . . . ?
C3C C2C C1C O1C 176.1(2) . . . . ?
C10B C2C C1C O1C -5.7(4) . . . . ?
C3C C2C C1C C6C -2.1(4) . . . . ?
C10B C2C C1C C6C 176.0(2) . . . . ?
C5C C6C C1C O1C -177.0(2) . . . . ?
C10C C6C C1C O1C 4.0(4) . . . . ?
C5C C6C C1C C2C 1.3(4) . . . . ?
C10C C6C C1C C2C -177.8(2) . . . . ?
C3C C4C C5C C6C -2.9(4) . . . . ?
C7C C4C C5C C6C 174.4(2) . . . . ?
C1C C6C C5C C4C 1.3(4) . . . . ?
C10C C6C C5C C4C -179.6(2) . . . . ?
C3D C2D C10C C6C 90.6(3) . . . . ?
C1D C2D C10C C6C -87.8(3) . . . . ?
C5C C6C C10C C2D -91.4(3) . . . . ?
C1C C6C C10C C2D 87.6(3) . . . . ?
C1B C6B C5B C4B -1.4(4) . . . . ?
C10B C6B C5B C4B 178.3(2) . . . . ?
C3B C4B C5B C6B -1.0(4) . . . . ?
C7B C4B C5B C6B 178.0(2) . . . . ?
C1D C2D C3D C4D -0.9(4) . . . . ?
C10C C2D C3D C4D -179.4(2) . . . . ?
C3C C2C C10B C6B 91.8(3) . . . . ?
C1C C2C C10B C6B -86.2(3) . . . . ?
C5B C6B C10B C2C -92.4(3) . . . . ?
C1B C6B C10B C2C 87.3(3) . . . . ?
C1D C6D C5D C4D 0.9(4) . . . . ?
C10D C6D C5D C4D 179.1(2) . . . . ?
C5D C6D C10D C2A -89.3(3) . . . . ?
C1D C6D C10D C2A 88.9(3) . . . . ?
C3A C2A C10D C6D 94.6(3) . . . . ?
C1A C2A C10D C6D -84.5(3) . . . . ?
C6A C5A C4A C3A -2.2(4) . . . . ?
C6A C5A C4A C7A 174.8(2) . . . . ?
C2A C3A C4A C5A 0.7(4) . . . . ?
C2A C3A C4A C7A -176.3(2) . . . . ?
C8A C7A C4A C5A 125.6(3) . . . . ?
C9A C7A C4A C5A -109.7(3) . . . . ?
C8A C7A C4A C3A -57.5(3) . . . . ?
C9A C7A C4A C3A 67.2(3) . . . . ?
C5B C6B C1B O1B -175.0(2) . . . . ?
C10B C6B C1B O1B 5.3(4) . . . . ?
C5B C6B C1B C2B 3.5(4) . . . . ?
C10B C6B C1B C2B -176.2(2) . . . . ?
C3B C2B C1B O1B 175.5(2) . . . . ?
C10A C2B C1B O1B -4.9(4) . . . . ?
C3B C2B C1B C6B -3.0(4) . . . . ?
C10A C2B C1B C6B 176.6(2) . . . . ?
C5C C4C C7C C9C 31.2(3) . . . . ?
C3C C4C C7C C9C -151.5(2) . . . . ?
C5C C4C C7C C8C -93.1(3) . . . . ?
C3C C4C C7C C8C 84.1(3) . . . . ?
C3B C2B C10A C6A 91.9(3) . . . . ?
C1B C2B C10A C6A -87.7(3) . . . . ?
C1A C6A C10A C2B 86.0(3) . . . . ?
C5A C6A C10A C2B -95.7(3) . . . . ?
C2D C3D C4D C5D 1.4(4) . . . . ?
C2D C3D C4D C7D -176.8(2) . . . . ?
C6D C5D C4D C3D -1.3(4) . . . . ?
C6D C5D C4D C7D 176.8(3) . . . . ?
C3D C4D C7D C8D 86.6(4) . . . . ?
C5D C4D C7D C8D -91.5(3) . . . . ?
C3D C4D C7D C9D -148.2(3) . . . . ?
C5D C4D C7D C9D 33.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.889
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.063

#======================================================================
_iucr_refine_instruction_details 
;
TITL Form Ip in P2(1)/c
CELL 0.71073 9.4324 15.3488 23.5781 90.000 98.751 90.000
ZERR 4.0000 0.0011 0.0018 0.0027 0.000 0.002 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O
UNIT 160 192 16
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.2 0.12 0.1
OMIT  4 0 0
OMIT   4 12 10
OMIT   -5 12 4
OMIT   4 14 1
OMIT   -9 1 12
OMIT   6 14 9
OMIT   7 1 17
OMIT   5 12 0
OMIT   6 9 10
OMIT   2 0 28
OMIT   -8 6 2
CONF
BOND $H
HTAB
L.S. 20
ACTA 50
WGHT    0.069400
FVAR       0.11789
O1A   3    0.420919    0.779306    0.260622    11.00000    0.02286    0.02400 =
         0.02627   -0.00163    0.00155    0.00066
AFIX 147
H1A   2    0.429041    0.832536    0.253487    11.00000   -1.20000
AFIX   0
O1D   3    0.218958    0.783002    0.326273    11.00000    0.02157    0.03374 =
         0.01790   -0.00400    0.00546   -0.00375
AFIX 147
H1D   2    0.280062    0.774238    0.304439    11.00000   -1.20000
AFIX   0
O1C   3    0.210327    0.954666    0.316576    11.00000    0.02525    0.02511 =
         0.02111   -0.00434   -0.00116    0.00049
AFIX 147
H1C   2    0.211193    0.900401    0.321237    11.00000   -1.20000
AFIX   0
O1B   3    0.411724    0.949487    0.248749    11.00000    0.01898    0.03309 =
         0.02298    0.00072    0.00469   -0.00231
AFIX 147
H1B   2    0.346669    0.957161    0.268927    11.00000   -1.20000
AFIX   0
C3B   1    0.792670    0.996435    0.290759    11.00000    0.01854    0.02239 =
         0.02026    0.00754    0.00714    0.00306
AFIX  43
H3B   2    0.882926    0.971888    0.286529    11.00000   -1.20000
AFIX   0
C2A   1    0.551525    0.673582    0.322270    11.00000    0.01979    0.02165 =
         0.01586   -0.00634    0.00598   -0.00416
C2D   1    0.228165    0.795800    0.427543    11.00000    0.01656    0.02470 =
         0.02392   -0.00365    0.00710   -0.00934
C5A   1    0.807841    0.746700    0.300356    11.00000    0.02038    0.02673 =
         0.02037   -0.00667    0.00624   -0.00702
AFIX  43
H5A   2    0.895497    0.772507    0.293860    11.00000   -1.20000
AFIX   0
C6A   1    0.678975    0.785486    0.276215    11.00000    0.02700    0.02024 =
         0.01356   -0.00556    0.00932   -0.00184
C6B   1    0.528651    1.067734    0.305059    11.00000    0.01860    0.02606 =
         0.01587    0.00700    0.00610    0.00405
C3C   1    0.370838    1.114695    0.421323    11.00000    0.01771    0.01743 =
         0.02430    0.00150    0.00436   -0.00116
AFIX  43
H3C   2    0.424721    1.167096    0.422168    11.00000   -1.20000
AFIX   0
C1A   1    0.552329    0.747123    0.287220    11.00000    0.01779    0.02527 =
         0.01460   -0.00502    0.00265    0.00060
C2B   1    0.668056    0.951525    0.267962    11.00000    0.02328    0.02524 =
         0.01457    0.00403    0.00569    0.00325
C3A   1    0.682222    0.636259    0.344320    11.00000    0.02597    0.02195 =
         0.01723   -0.00448    0.00298   -0.00345
AFIX  43
H3A   2    0.683531    0.585361    0.367320    11.00000   -1.20000
AFIX   0
C2C   1    0.334628    1.071667    0.369117    11.00000    0.01276    0.02251 =
         0.02057    0.00726    0.00248    0.00399
C6D   1    0.361851    0.680212    0.388011    11.00000    0.01997    0.02170 =
         0.02393   -0.00648    0.00677   -0.00845
C4B   1    0.790191    1.074986    0.319177    11.00000    0.01783    0.02408 =
         0.01863    0.00730    0.00357    0.00150
C6C   1    0.216088    0.961378    0.419377    11.00000    0.01474    0.02187 =
         0.02351   -0.00019    0.00720   -0.00064
C7B   1    0.928659    1.122766    0.340948    11.00000    0.01690    0.02846 =
         0.02181    0.00261    0.00556   -0.00030
AFIX  13
H7B   2    1.009329    1.085264    0.332240    11.00000   -1.20000
AFIX   0
C4C   1    0.331435    1.084193    0.472369    11.00000    0.01610    0.02370 =
         0.01969   -0.00063    0.00407    0.00053
C1D   1    0.272143    0.753342    0.381109    11.00000    0.02109    0.02458 =
         0.02029   -0.00244    0.00568   -0.00690
C1C   1    0.254663    0.995371    0.369011    11.00000    0.01625    0.02370 =
         0.01891   -0.00303    0.00217    0.00213
C5C   1    0.257017    1.006570    0.470592    11.00000    0.02243    0.02390 =
         0.01726    0.00054    0.00574    0.00062
AFIX  43
H5C   2    0.232985    0.983254    0.505223    11.00000   -1.20000
AFIX   0
C10C  1    0.133103    0.876069    0.419817    11.00000    0.02324    0.02217 =
         0.02526   -0.00328    0.01026   -0.00412
AFIX  23
H10A  2    0.074604    0.878138    0.451273    11.00000   -1.20000
H10B  2    0.066555    0.870767    0.383228    11.00000   -1.20000
AFIX   0
C5B   1    0.656866    1.109343    0.326298    11.00000    0.02052    0.02016 =
         0.01815    0.00260    0.00591    0.00318
AFIX  43
H5B   2    0.653624    1.162865    0.346296    11.00000   -1.20000
AFIX   0
C3D   1    0.277632    0.763093    0.481750    11.00000    0.02922    0.02488 =
         0.02270   -0.00431    0.01217   -0.00745
AFIX  43
H3D   2    0.249762    0.791860    0.513985    11.00000   -1.20000
AFIX   0
C10B  1    0.385917    1.106674    0.315443    11.00000    0.01619    0.01970 =
         0.02044    0.00346    0.00583    0.00234
AFIX  23
H10C  2    0.396126    1.170739    0.318787    11.00000   -1.20000
H10D  2    0.312260    1.094139    0.281835    11.00000   -1.20000
AFIX   0
C5D   1    0.407999    0.650349    0.443276    11.00000    0.02702    0.02062 =
         0.02436   -0.00140    0.00826   -0.00493
AFIX  43
H5D   2    0.469993    0.601284    0.448600    11.00000   -1.20000
AFIX   0
C10D  1    0.412309    0.635250    0.337105    11.00000    0.02192    0.01945 =
         0.02447   -0.00507    0.00743   -0.00596
AFIX  23
H10E  2    0.336520    0.640318    0.303267    11.00000   -1.20000
H10F  2    0.426889    0.572527    0.345904    11.00000   -1.20000
AFIX   0
C7A   1    0.954012    0.626196    0.355310    11.00000    0.02041    0.03150 =
         0.02601   -0.00163    0.00259   -0.00581
AFIX  13
H7A   2    1.032987    0.664363    0.345750    11.00000   -1.20000
AFIX   0
C4A   1    0.812606    0.671774    0.333520    11.00000    0.02250    0.02201 =
         0.01661   -0.00641    0.00306   -0.00324
C1B   1    0.537417    0.990133    0.274748    11.00000    0.01993    0.02848 =
         0.01618    0.00381    0.00330   -0.00101
C7C   1    0.365079    1.138173    0.526862    11.00000    0.01914    0.02627 =
         0.01937   -0.00059    0.00282   -0.00421
AFIX  13
H7C   2    0.456853    1.169897    0.524991    11.00000   -1.20000
AFIX   0
C10A  1    0.677870    0.865145    0.237976    11.00000    0.02148    0.02822 =
         0.01996    0.00203    0.00791    0.00006
AFIX  23
H10G  2    0.766482    0.864849    0.220231    11.00000   -1.20000
H10H  2    0.595542    0.860357    0.206628    11.00000   -1.20000
AFIX   0
C4D   1    0.365997    0.690309    0.491402    11.00000    0.02846    0.02316 =
         0.02370   -0.00364    0.00818   -0.00722
C7D   1    0.408679    0.656317    0.552216    11.00000    0.04186    0.02856 =
         0.02482   -0.00007    0.00861   -0.00105
AFIX  13
H7D   2    0.410709    0.707432    0.578625    11.00000   -1.20000
AFIX   0
C8C   1    0.248225    1.206928    0.529369    11.00000    0.03774    0.02529 =
         0.02925   -0.00928   -0.00166    0.00338
AFIX 137
H8C1  2    0.238504    1.243011    0.494703    11.00000   -1.50000
H8C2  2    0.274715    1.243811    0.563252    11.00000   -1.50000
H8C3  2    0.156784    1.177898    0.531755    11.00000   -1.50000
AFIX   0
C8A   1    0.978540    0.613110    0.420307    11.00000    0.02935    0.03403 =
         0.03095    0.00374    0.00064    0.00081
AFIX 137
H8A1  2    0.973927    0.669552    0.439372    11.00000   -1.50000
H8A2  2    1.073147    0.586922    0.432204    11.00000   -1.50000
H8A3  2    0.904279    0.574463    0.431035    11.00000   -1.50000
AFIX   0
C9C   1    0.386038    1.084944    0.581479    11.00000    0.03995    0.03053 =
         0.02033   -0.00006    0.00021    0.00072
AFIX 137
H9C1  2    0.293755    1.060580    0.587889    11.00000   -1.50000
H9C2  2    0.424313    1.122313    0.613921    11.00000   -1.50000
H9C3  2    0.453627    1.037447    0.578016    11.00000   -1.50000
AFIX   0
C9B   1    0.949996    1.136203    0.405486    11.00000    0.02482    0.07258 =
         0.03026   -0.00386    0.00685   -0.00225
AFIX 137
H9B1  2    0.879133    1.178118    0.415245    11.00000   -1.50000
H9B2  2    1.046816    1.158639    0.418360    11.00000   -1.50000
H9B3  2    0.937810    1.080525    0.424509    11.00000   -1.50000
AFIX   0
C9D   1    0.557816    0.614504    0.563016    11.00000    0.05058    0.03681 =
         0.03042    0.00461   -0.00143    0.00043
AFIX 137
H9D1  2    0.559421    0.563394    0.538211    11.00000   -1.50000
H9D2  2    0.579933    0.596593    0.603287    11.00000   -1.50000
H9D3  2    0.629504    0.656776    0.554461    11.00000   -1.50000
AFIX   0
C9A   1    0.964866    0.539233    0.324605    11.00000    0.03107    0.03989 =
         0.03929   -0.00760    0.00465    0.00583
AFIX 137
H9A1  2    0.888871    0.500084    0.333215    11.00000   -1.50000
H9A2  2    1.058638    0.512779    0.337817    11.00000   -1.50000
H9A3  2    0.954045    0.549110    0.283106    11.00000   -1.50000
AFIX   0
C8B   1    0.939375    1.208927    0.310169    11.00000    0.03237    0.04308 =
         0.05089    0.01273   -0.00264   -0.01225
AFIX 137
H8B1  2    0.927975    1.198787    0.268687    11.00000   -1.50000
H8B2  2    1.033350    1.235293    0.323123    11.00000   -1.50000
H8B3  2    0.863712    1.248279    0.318842    11.00000   -1.50000
AFIX   0
C8D   1    0.296495    0.593765    0.567714    11.00000    0.06283    0.05460 =
         0.04419    0.01949    0.01687   -0.01174
AFIX 137
H8D1  2    0.202271    0.622060    0.561408    11.00000   -1.50000
H8D2  2    0.320535    0.577130    0.608164    11.00000   -1.50000
H8D3  2    0.294070    0.541619    0.543601    11.00000   -1.50000
HKLF 4
 
REM  Solve1 in P2(1)/c
REM R1 =  0.0658 for   3730 Fo > 4sig(Fo)  and  0.1424 for all   7453 data
REM    409 parameters refined using      0 restraints
 
END  
     
WGHT      0.0694      0.0000 
REM Highest difference peak  0.250,  deepest hole -0.280,  1-sigma level  0.063
Q1    1   0.7561  0.5594  0.5710  11.00000  0.05    0.25
Q2    1   0.8602  1.2223  0.3793  11.00000  0.05    0.24
Q3    1   0.3412  0.5440  0.4796  11.00000  0.05    0.24
Q4    1   0.7944  0.7779  0.1908  11.00000  0.05    0.23
Q5    1   0.2891  0.8621  0.2816  11.00000  0.05    0.22
;
#======================================================================
