#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:05:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110874
loop_
_publ_author_name
'Leverd, Pascal C.'
'Nierlich, Martine'
'Dumazet-Bonnamour, Isabelle'
'Lamartine, Roger'
_publ_section_title
;
 Using a large calixarene as a polyalkoxide ligand:
 tert-butylcalix[12]arene and its complex with the uranyl cation
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              493
_journal_paper_doi               10.1039/b000909l
_journal_year                    2000
_chemical_formula_sum            'C182 H218 N10 O12'
_chemical_formula_weight         2737.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'see text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.25(3)
_cell_angle_beta                 103.53(3)
_cell_angle_gamma                91.77(3)
_cell_formula_units_Z            1
_cell_length_a                   12.232(2)
_cell_length_b                   16.072(3)
_cell_length_c                   20.841(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.75
_cell_volume                     3933.4(14)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, V.5, Madison/WI, 1997'
_computing_publication_material  'Bruker SHELXTL, V.5, Madison/WI, 1997'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'nonius CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.247
_diffrn_reflns_av_sigmaI/netI    0.4046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23623
_diffrn_reflns_theta_max         24.67
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        'not significant'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.194
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         12275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.3481
_refine_ls_R_factor_obs          0.1212
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[σ²(Fo²)+(0.0872P)²+2.7242P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3373
_refine_ls_wR_factor_obs         0.2145
_reflns_number_observed          3687
_reflns_number_total             12327
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000909lsup1.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0872P)^2^+2.7242P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0872P)^2^+2.7242P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O6 O -0.3550(5) 0.1485(4) 0.1818(3) 0.029(2) Uani 1 d .
O1 O -0.3819(5) 0.2654(4) 0.2740(3) 0.030(2) Uani 1 d .
H6A H -0.3590 0.1390 0.1364 0.060 Uiso 1 d .
H1A H -0.4048 0.2316 0.2398 0.060 Uiso 1 d .
C1E C -0.3475(8) 0.0710(6) 0.2047(5) 0.026(2) Uiso 1 d .
C2E C -0.2595(7) 0.0195(6) 0.1954(4) 0.020(2) Uiso 1 d .
C3E C -0.2557(8) -0.0570(6) 0.2180(5) 0.027(2) Uiso 1 d .
H3E H -0.2003(8) -0.0924(6) 0.2097(5) 0.033 Uiso 1 calc R
C4E C -0.3322(8) -0.0837(6) 0.2530(5) 0.026(2) Uiso 1 d .
C5E C -0.4130(8) -0.0286(6) 0.2642(5) 0.027(2) Uiso 1 d .
H5E H -0.4639(8) -0.0443(6) 0.2879(5) 0.032 Uiso 1 calc R
C6E C -0.4218(8) 0.0480(6) 0.2421(5) 0.027(2) Uiso 1 d .
C1F C -0.4182(8) 0.2385(6) 0.3262(5) 0.030(3) Uiso 1 d .
C2F C -0.4845(8) 0.1639(6) 0.3195(5) 0.030(3) Uiso 1 d .
C3F C -0.5209(8) 0.1454(6) 0.3739(5) 0.028(2) Uiso 1 d .
H3F H -0.5669(8) 0.0967(6) 0.3693(5) 0.034 Uiso 1 calc R
C4F C -0.4911(7) 0.1969(6) 0.4352(5) 0.025(2) Uiso 1 d .
C5F C -0.4201(7) 0.2694(6) 0.4418(5) 0.028(2) Uiso 1 d .
H5F H -0.3989(7) 0.3043(6) 0.4830(5) 0.034 Uiso 1 calc R
C6F C -0.3801(8) 0.2907(6) 0.3882(5) 0.027(2) Uiso 1 d .
C7E C -0.5181(8) 0.1043(6) 0.2529(5) 0.030(3) Uiso 1 d .
H7E1 H -0.5373(8) 0.1371(6) 0.2167(5) 0.036 Uiso 1 calc R
H7E2 H -0.5843(8) 0.0689(6) 0.2520(5) 0.036 Uiso 1 calc R
C7F C -0.3006(7) 0.3695(6) 0.3989(5) 0.032(3) Uiso 1 d .
H7F1 H -0.3090(7) 0.3911(6) 0.3570(5) 0.038 Uiso 1 calc R
H7F2 H -0.3212(7) 0.4126(6) 0.4308(5) 0.038 Uiso 1 calc R
C8E C -0.3180(8) -0.1675(6) 0.2803(5) 0.030(3) Uiso 1 d .
C9E C -0.2395(9) -0.1476(7) 0.3517(5) 0.050(3) Uiso 1 d .
H9EA H -0.2285(9) -0.1987(7) 0.3705(5) 0.075 Uiso 1 calc R
H9EB H -0.2735(9) -0.1085(7) 0.3792(5) 0.075 Uiso 1 calc R
H9EC H -0.1681(9) -0.1234(7) 0.3493(5) 0.075 Uiso 1 calc R
C10E C -0.2653(9) -0.2337(7) 0.2371(5) 0.050(3) Uiso 1 d .
H10M H -0.2583(9) -0.2846(7) 0.2564(5) 0.074 Uiso 1 calc R
H10N H -0.1921(9) -0.2121(7) 0.2355(5) 0.074 Uiso 1 calc R
H10O H -0.3127(9) -0.2453(7) 0.1927(5) 0.074 Uiso 1 calc R
C11E C -0.4326(8) -0.2057(7) 0.2853(5) 0.041(3) Uiso 1 d .
H11M H -0.4219(8) -0.2580(7) 0.3024(5) 0.061 Uiso 1 calc R
H11N H -0.4832(8) -0.2157(7) 0.2417(5) 0.061 Uiso 1 calc R
H11O H -0.4638(8) -0.1672(7) 0.3147(5) 0.061 Uiso 1 calc R
C8F C -0.5295(8) 0.1776(6) 0.4976(5) 0.032(3) Uiso 1 d .
C9F C -0.4265(8) 0.1661(7) 0.5534(5) 0.041(3) Uiso 1 d .
H9FA H -0.4512(8) 0.1541(7) 0.5918(5) 0.062 Uiso 1 calc R
H9FB H -0.3780(8) 0.2168(7) 0.5653(5) 0.062 Uiso 1 calc R
H9FC H -0.3861(8) 0.1201(7) 0.5380(5) 0.062 Uiso 1 calc R
C10F C -0.5947(8) 0.2522(7) 0.5222(5) 0.040(3) Uiso 1 d .
H10P H -0.6590(8) 0.2593(7) 0.4873(5) 0.060 Uiso 1 calc R
H10Q H -0.5461(8) 0.3029(7) 0.5339(5) 0.060 Uiso 1 calc R
H10R H -0.6195(8) 0.2406(7) 0.5606(5) 0.060 Uiso 1 calc R
C11F C -0.6099(8) 0.0969(7) 0.4815(5) 0.042(3) Uiso 1 d .
H11P H -0.6745(8) 0.1035(7) 0.4467(5) 0.063 Uiso 1 calc R
H11Q H -0.6338(8) 0.0879(7) 0.5208(5) 0.063 Uiso 1 calc R
H11R H -0.5711(8) 0.0494(7) 0.4670(5) 0.063 Uiso 1 calc R
N1 N -0.0370(7) 0.0674(6) 0.3821(4) 0.043(2) Uiso 1 d .
C11 C -0.1437(9) 0.0844(7) 0.3739(6) 0.046(3) Uiso 1 d .
H11 H -0.1899(9) 0.0735(7) 0.3309(6) 0.056 Uiso 1 calc R
C12 C -0.1912(9) 0.1176(7) 0.4255(5) 0.037(3) Uiso 1 d .
H12 H -0.2666(9) 0.1298(7) 0.4173(5) 0.045 Uiso 1 calc R
C13 C -0.1237(9) 0.1318(7) 0.4888(6) 0.050(3) Uiso 1 d .
H13 H -0.1531(9) 0.1536(7) 0.5246(6) 0.060 Uiso 1 calc R
C14 C -0.0128(10) 0.1140(7) 0.4995(6) 0.057(4) Uiso 1 d .
H14 H 0.0350(10) 0.1228(7) 0.5421(6) 0.068 Uiso 1 calc R
C15 C 0.0243(10) 0.0824(7) 0.4441(6) 0.049(3) Uiso 1 d .
H15 H 0.0997(10) 0.0703(7) 0.4510(6) 0.058 Uiso 1 calc R
N3 N -0.2955(7) 0.5041(6) 0.2153(4) 0.043(2) Uiso 1 d .
C31 C -0.3948(9) 0.5134(7) 0.1736(5) 0.044(3) Uiso 1 d .
H31 H -0.4232(9) 0.5665(7) 0.1769(5) 0.053 Uiso 1 calc R
C32 C -0.4569(10) 0.4515(8) 0.1270(6) 0.057(4) Uiso 1 d .
H32 H -0.5262(10) 0.4616(8) 0.1005(6) 0.068 Uiso 1 calc R
C33 C -0.4145(9) 0.3733(8) 0.1202(6) 0.050(3) Uiso 1 d .
H33 H -0.4557(9) 0.3292(8) 0.0893(6) 0.060 Uiso 1 calc R
C34 C -0.3117(9) 0.3607(8) 0.1589(5) 0.047(3) Uiso 1 d .
H34 H -0.2808(9) 0.3087(8) 0.1538(5) 0.057 Uiso 1 calc R
C35 C -0.2554(9) 0.4257(7) 0.2052(5) 0.045(3) Uiso 1 d .
H35 H -0.1855(9) 0.4164(7) 0.2315(5) 0.054 Uiso 1 calc R
N4 N -0.4105(7) 0.1269(5) 0.0541(4) 0.033(2) Uiso 1 d .
C41 C -0.5204(8) 0.1082(6) 0.0274(5) 0.036(3) Uiso 1 d .
H41 H -0.5674(8) 0.1050(6) 0.0563(5) 0.043 Uiso 1 calc R
C42 C -0.5679(9) 0.0933(6) -0.0396(5) 0.036(3) Uiso 1 d .
H42 H -0.6454(9) 0.0822(6) -0.0555(5) 0.043 Uiso 1 calc R
C43 C -0.4982(8) 0.0952(6) -0.0841(5) 0.035(3) Uiso 1 d .
H43 H -0.5278(8) 0.0856(6) -0.1300(5) 0.042 Uiso 1 calc R
C44 C -0.3825(9) 0.1120(7) -0.0568(5) 0.039(3) Uiso 1 d .
H44 H -0.3329(9) 0.1117(7) -0.0845(5) 0.047 Uiso 1 calc R
C45 C -0.3429(8) 0.1291(6) 0.0120(5) 0.035(3) Uiso 1 d .
H45 H -0.2663(8) 0.1427(6) 0.0298(5) 0.042 Uiso 1 calc R
N5 N 0.4168(8) -0.3461(6) 0.1237(5) 0.056(3) Uiso 1 d .
C51 C 0.3453(9) -0.3646(7) 0.1590(6) 0.051(3) Uiso 1 d .
H51 H 0.3757(9) -0.3817(7) 0.1999(6) 0.061 Uiso 1 calc R
C52 C 0.2283(9) -0.3608(7) 0.1408(5) 0.042(3) Uiso 1 d .
H52 H 0.1838(9) -0.3729(7) 0.1693(5) 0.051 Uiso 1 calc R
C53 C 0.1813(9) -0.3388(7) 0.0800(5) 0.047(3) Uiso 1 d .
H53 H 0.1037(9) -0.3373(7) 0.0649(5) 0.056 Uiso 1 calc R
C54 C 0.2537(9) -0.3188(7) 0.0417(6) 0.045(3) Uiso 1 d .
H54 H 0.2252(9) -0.3022(7) 0.0003(6) 0.054 Uiso 1 calc R
C55 C 0.3683(9) -0.3234(7) 0.0650(6) 0.049(3) Uiso 1 d .
H55 H 0.4148(9) -0.3099(7) 0.0380(6) 0.058 Uiso 1 calc R
O2 O -0.1607(5) 0.2851(4) 0.3154(3) 0.034(2) Uani 1 d .
O3 O -0.0487(5) 0.2858(4) 0.2230(3) 0.027(2) Uani 1 d .
O4 O -0.0711(5) 0.2271(4) 0.0944(3) 0.031(2) Uani 1 d .
O5 O 0.1596(5) 0.0319(4) -0.0369(3) 0.032(2) Uani 1 d .
H2A H -0.2419 0.2936 0.2992 0.060 Uiso 1 d .
H3A H -0.0888 0.2833 0.2529 0.060 Uiso 1 d .
H4A H -0.0803 0.2579 0.1273 0.060 Uiso 1 d .
H5A H 0.1480 0.0566 -0.0022 0.060 Uiso 1 d .
C1AA C -0.1131(8) 0.3122(6) 0.3827(5) 0.029(3) Uiso 1 d .
C2AA C -0.1788(8) 0.3511(6) 0.4245(5) 0.028(2) Uiso 1 d .
C3AA C -0.1238(8) 0.3765(6) 0.4911(5) 0.031(3) Uiso 1 d .
H3AB H -0.1653(8) 0.4024(6) 0.5195(5) 0.037 Uiso 1 calc R
C4AA C -0.0111(8) 0.3660(6) 0.5181(5) 0.029(2) Uiso 1 d .
C5AA C 0.0502(8) 0.3286(6) 0.4732(5) 0.029(2) Uiso 1 d .
H5AB H 0.1265(8) 0.3217(6) 0.4890(5) 0.034 Uiso 1 calc R
C6AA C -0.0004(8) 0.3020(6) 0.4063(5) 0.027(2) Uiso 1 d .
C1BA C 0.0497(8) 0.3358(6) 0.2549(5) 0.029(3) Uiso 1 d .
C2BA C 0.1082(8) 0.3268(6) 0.3184(5) 0.026(2) Uiso 1 d .
C3BA C 0.2080(8) 0.3790(6) 0.3468(5) 0.031(3) Uiso 1 d .
H3BA H 0.2484(8) 0.3748(6) 0.3898(5) 0.037 Uiso 1 calc R
C4BA C 0.2482(7) 0.4376(6) 0.3113(5) 0.024(2) Uiso 1 d .
C5BA C 0.1848(8) 0.4417(6) 0.2471(5) 0.031(3) Uiso 1 d .
H5BA H 0.2099(8) 0.4796(6) 0.2230(5) 0.038 Uiso 1 calc R
C6BA C 0.0865(8) 0.3925(6) 0.2174(5) 0.026(2) Uiso 1 d .
C1CA C 0.0014(8) 0.2681(7) 0.0654(5) 0.031(3) Uiso 1 d .
C2CA C 0.0453(7) 0.3504(6) 0.0889(5) 0.023(2) Uiso 1 d .
C3CA C 0.1132(8) 0.3872(7) 0.0525(5) 0.033(3) Uiso 1 d .
H3CA H 0.1436(8) 0.4423(7) 0.0673(5) 0.040 Uiso 1 calc R
C4CA C 0.1355(7) 0.3423(6) -0.0053(5) 0.026(2) Uiso 1 d .
C5CA C 0.0889(8) 0.2604(6) -0.0254(5) 0.033(3) Uiso 1 d .
H5CA H 0.1026(8) 0.2300(6) -0.0639(5) 0.039 Uiso 1 calc R
C6CA C 0.0228(7) 0.2214(6) 0.0091(5) 0.023(2) Uiso 1 d .
C1DA C 0.0745(8) 0.0444(6) -0.0899(5) 0.026(2) Uiso 1 d .
C2DA C -0.0166(7) 0.0931(6) -0.0838(5) 0.024(2) Uiso 1 d .
C3DA C -0.0928(8) 0.1087(6) -0.1397(5) 0.028(2) Uiso 1 d .
H3DA H -0.1502(8) 0.1439(6) -0.1350(5) 0.033 Uiso 1 calc R
C4DA C -0.0857(7) 0.0725(6) -0.2041(5) 0.023(2) Uiso 1 d .
C5DA C 0.0014(8) 0.0195(6) -0.2088(5) 0.032(3) Uiso 1 d .
H5DA H 0.0052(8) -0.0074(6) -0.2507(5) 0.038 Uiso 1 calc R
C6DA C 0.0811(8) 0.0056(6) -0.1540(5) 0.025(2) Uiso 1 d .
C7AA C 0.0706(8) 0.2652(6) 0.3585(5) 0.032(3) Uiso 1 d .
H7AA H 0.1369(8) 0.2432(6) 0.3844(5) 0.038 Uiso 1 calc R
H7AB H 0.0270(8) 0.2182(6) 0.3278(5) 0.038 Uiso 1 calc R
C7BA C 0.0180(8) 0.4036(6) 0.1489(5) 0.030(3) Uiso 1 d .
H7BA H 0.0271(8) 0.4624(6) 0.1441(5) 0.036 Uiso 1 calc R
H7BB H -0.0609(8) 0.3915(6) 0.1473(5) 0.036 Uiso 1 calc R
C7CA C -0.0306(8) 0.1343(6) -0.0158(5) 0.032(3) Uiso 1 d .
H7CA H -0.1106(8) 0.1358(6) -0.0180(5) 0.038 Uiso 1 calc R
H7CB H 0.0003(8) 0.0986(6) 0.0168(5) 0.038 Uiso 1 calc R
C7DA C 0.1729(7) -0.0531(6) -0.1613(5) 0.030(3) Uiso 1 d .
H7DA H 0.1385(7) -0.1066(6) -0.1870(5) 0.036 Uiso 1 calc R
H7DB H 0.2119(7) -0.0637(6) -0.1173(5) 0.036 Uiso 1 calc R
C8AA C 0.0434(8) 0.3910(6) 0.5931(5) 0.031(3) Uiso 1 d .
C9AA C 0.0047(8) 0.4766(6) 0.6178(5) 0.039(3) Uiso 1 d .
H9AD H 0.0261(8) 0.5179(6) 0.5932(5) 0.059 Uiso 1 calc R
H9AE H 0.0395(8) 0.4928(6) 0.6645(5) 0.059 Uiso 1 calc R
H9AF H -0.0757(8) 0.4729(6) 0.6112(5) 0.059 Uiso 1 calc R
C10G C 0.1741(8) 0.3993(7) 0.6079(5) 0.043(3) Uiso 1 d .
H10S H 0.2012(8) 0.3463(7) 0.5929(5) 0.064 Uiso 1 calc R
H10T H 0.2048(8) 0.4149(7) 0.6550(5) 0.064 Uiso 1 calc R
H10U H 0.1971(8) 0.4417(7) 0.5848(5) 0.064 Uiso 1 calc R
C11G C 0.0097(8) 0.3246(7) 0.6320(5) 0.042(3) Uiso 1 d .
H11S H 0.0343(8) 0.2710(7) 0.6163(5) 0.063 Uiso 1 calc R
H11T H -0.0707(8) 0.3206(7) 0.6255(5) 0.063 Uiso 1 calc R
H11U H 0.0445(8) 0.3405(7) 0.6787(5) 0.063 Uiso 1 calc R
C8BA C 0.3564(8) 0.4936(6) 0.3426(5) 0.030(3) Uiso 1 d .
C9BA C 0.4117(8) 0.4812(7) 0.4140(5) 0.043(3) Uiso 1 d .
H9BD H 0.4787(8) 0.5180(7) 0.4306(5) 0.064 Uiso 1 calc R
H9BE H 0.4308(8) 0.4238(7) 0.4143(5) 0.064 Uiso 1 calc R
H9BF H 0.3602(8) 0.4940(7) 0.4418(5) 0.064 Uiso 1 calc R
C10H C 0.4427(8) 0.4724(7) 0.2989(5) 0.041(3) Uiso 1 d .
H10V H 0.4098(8) 0.4798(7) 0.2537(5) 0.061 Uiso 1 calc R
H10W H 0.4619(8) 0.4151(7) 0.2999(5) 0.061 Uiso 1 calc R
H10X H 0.5095(8) 0.5094(7) 0.3163(5) 0.061 Uiso 1 calc R
C11H C 0.3298(9) 0.5865(7) 0.3427(5) 0.045(3) Uiso 1 d .
H11V H 0.2950(9) 0.5950(7) 0.2981(5) 0.067 Uiso 1 calc R
H11W H 0.3984(9) 0.6217(7) 0.3591(5) 0.067 Uiso 1 calc R
H11X H 0.2795(9) 0.6007(7) 0.3711(5) 0.067 Uiso 1 calc R
C8CA C 0.2017(8) 0.3832(7) -0.0495(5) 0.035(3) Uiso 1 d .
C9CA C 0.1335(8) 0.3703(7) -0.1222(5) 0.042(3) Uiso 1 d .
H9CD H 0.1149(8) 0.3113(7) -0.1377(5) 0.063 Uiso 1 calc R
H9CE H 0.1775(8) 0.3923(7) -0.1494(5) 0.063 Uiso 1 calc R
H9CF H 0.0655(8) 0.3994(7) -0.1252(5) 0.063 Uiso 1 calc R
C10I C 0.2304(8) 0.4762(6) -0.0258(5) 0.041(3) Uiso 1 d .
H10Y H 0.2731(8) 0.4849(6) 0.0198(5) 0.061 Uiso 1 calc R
H10Z H 0.1622(8) 0.5050(6) -0.0290(5) 0.061 Uiso 1 calc R
H10Z H 0.2742(8) 0.4979(6) -0.0531(5) 0.061 Uiso 1 calc R
C11I C 0.3116(8) 0.3362(7) -0.0470(5) 0.040(3) Uiso 1 d .
H11Y H 0.2927(8) 0.2771(7) -0.0621(5) 0.061 Uiso 1 calc R
H11Z H 0.3568(8) 0.3445(7) -0.0020(5) 0.061 Uiso 1 calc R
H11Z H 0.3531(8) 0.3581(7) -0.0754(5) 0.061 Uiso 1 calc R
C8DA C -0.1636(8) 0.0946(6) -0.2674(5) 0.029(2) Uiso 1 d .
C9DA C -0.2677(9) 0.1376(7) -0.2539(6) 0.053(3) Uiso 1 d .
H9DD H -0.3092(9) 0.1013(7) -0.2339(6) 0.079 Uiso 1 calc R
H9DE H -0.3147(9) 0.1487(7) -0.2952(6) 0.079 Uiso 1 calc R
H9DF H -0.2445(9) 0.1897(7) -0.2241(6) 0.079 Uiso 1 calc R
C10J C -0.2087(9) 0.0167(7) -0.3183(6) 0.053(3) Uiso 1 d .
H10Z H -0.2484(9) -0.0214(7) -0.2988(6) 0.079 Uiso 1 calc R
H10Z H -0.1471(9) -0.0105(7) -0.3318(6) 0.079 Uiso 1 calc R
H10Z H -0.2591(9) 0.0327(7) -0.3566(6) 0.079 Uiso 1 calc R
C11J C -0.1018(9) 0.1536(8) -0.2986(6) 0.060(4) Uiso 1 d .
H11Z H -0.0729(9) 0.2031(8) -0.2667(6) 0.090 Uiso 1 calc R
H11Z H -0.1525(9) 0.1692(8) -0.3369(6) 0.090 Uiso 1 calc R
H11Z H -0.0404(9) 0.1260(8) -0.3121(6) 0.090 Uiso 1 calc R
N2 N 0.2193(6) 0.1339(5) 0.0897(4) 0.033(2) Uiso 1 d .
C21A C 0.1819(8) 0.1143(7) 0.1412(5) 0.034(3) Uiso 1 d .
H21A H 0.1388(8) 0.0639(7) 0.1354(5) 0.041 Uiso 1 calc R
C22A C 0.2036(8) 0.1637(6) 0.2013(5) 0.031(3) Uiso 1 d .
H22A H 0.1736(8) 0.1482(6) 0.2353(5) 0.037 Uiso 1 calc R
C23A C 0.2714(8) 0.2384(6) 0.2123(5) 0.033(3) Uiso 1 d .
H23A H 0.2895(8) 0.2725(6) 0.2538(5) 0.039 Uiso 1 calc R
C24A C 0.3105(8) 0.2600(7) 0.1597(5) 0.035(3) Uiso 1 d .
H24A H 0.3546(8) 0.3098(7) 0.1647(5) 0.043 Uiso 1 calc R
C25A C 0.2830(7) 0.2064(6) 0.0992(5) 0.028(2) Uiso 1 d .
H25A H 0.3096(7) 0.2210(6) 0.0638(5) 0.034 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O6 C1E C6E 119.5(8) .
O6 C1E C2E 120.2(8) .
C6E C1E C2E 120.0(9) .
C3E C2E C1E 118.5(8) .
C3E C2E C7DA 124.0(8) 2
C1E C2E C7DA 117.5(8) 2
C2E C3E C4E 122.7(9) .
C5E C4E C3E 116.5(9) .
C5E C4E C8E 123.8(8) .
C3E C4E C8E 119.6(9) .
C6E C5E C4E 123.4(9) .
C5E C6E C1E 118.6(9) .
C5E C6E C7E 120.7(8) .
C1E C6E C7E 120.4(9) .
O1 C1F C2F 123.6(9) .
O1 C1F C6F 114.9(8) .
C2F C1F C6F 121.5(9) .
C3F C2F C1F 118.7(9) .
C3F C2F C7E 120.3(9) .
C1F C2F C7E 121.0(8) .
C2F C3F C4F 122.1(9) .
C3F C4F C5F 118.3(8) .
C3F C4F C8F 123.5(8) .
C5F C4F C8F 118.2(8) .
C6F C5F C4F 121.8(9) .
C5F C6F C1F 117.3(9) .
C5F C6F C7F 119.3(9) .
C1F C6F C7F 123.3(8) .
C2F C7E C6E 111.5(8) .
C2AA C7F C6F 111.7(8) .
C4E C8E C11E 110.7(8) .
C4E C8E C10E 112.9(8) .
C11E C8E C10E 108.4(8) .
C4E C8E C9E 106.9(8) .
C11E C8E C9E 108.6(8) .
C10E C8E C9E 109.2(8) .
C9F C8F C4F 110.1(7) .
C9F C8F C11F 108.8(9) .
C4F C8F C11F 111.7(8) .
C9F C8F C10F 109.6(8) .
C4F C8F C10F 108.9(8) .
C11F C8F C10F 107.6(8) .
C15 N1 C11 115.6(10) .
N1 C11 C12 124.0(11) .
C13 C12 C11 117.9(11) .
C12 C13 C14 119.9(11) .
C13 C14 C15 116.5(12) .
N1 C15 C14 126.1(11) .
C31 N3 C35 114.4(10) .
N3 C31 C32 125.2(12) .
C31 C32 C33 118.1(12) .
C34 C33 C32 119.7(12) .
C35 C34 C33 118.7(12) .
C34 C35 N3 123.9(11) .
C41 N4 C45 117.5(9) .
N4 C41 C42 124.1(9) .
C41 C42 C43 118.9(10) .
C44 C43 C42 117.6(10) .
C45 C44 C43 119.0(9) .
N4 C45 C44 122.8(10) .
C51 N5 C55 114.3(10) .
N5 C51 C52 126.2(12) .
C53 C52 C51 118.0(10) .
C52 C53 C54 117.4(11) .
C55 C54 C53 119.8(11) .
N5 C55 C54 124.3(11) .
C6AA C1AA O2 117.7(8) .
C6AA C1AA C2AA 121.8(9) .
O2 C1AA C2AA 120.4(9) .
C3AA C2AA C1AA 116.3(9) .
C3AA C2AA C7F 120.6(8) .
C1AA C2AA C7F 123.0(9) .
C4AA C3AA C2AA 124.5(9) .
C3AA C4AA C5AA 116.3(9) .
C3AA C4AA C8AA 122.1(8) .
C5AA C4AA C8AA 121.7(9) .
C6AA C5AA C4AA 121.7(9) .
C1AA C6AA C5AA 119.4(9) .
C1AA C6AA C7AA 120.5(9) .
C5AA C6AA C7AA 120.0(9) .
C2BA C1BA O3 121.0(8) .
C2BA C1BA C6BA 123.0(9) .
O3 C1BA C6BA 116.0(9) .
C1BA C2BA C3BA 117.4(9) .
C1BA C2BA C7AA 123.4(9) .
C3BA C2BA C7AA 119.1(9) .
C2BA C3BA C4BA 121.7(9) .
C5BA C4BA C3BA 117.1(9) .
C5BA C4BA C8BA 121.7(8) .
C3BA C4BA C8BA 121.2(9) .
C6BA C5BA C4BA 123.3(9) .
C5BA C6BA C1BA 117.4(9) .
C5BA C6BA C7BA 120.6(9) .
C1BA C6BA C7BA 121.8(9) .
C6CA C1CA O4 114.3(9) .
C6CA C1CA C2CA 122.5(9) .
O4 C1CA C2CA 123.1(9) .
C1CA C2CA C3CA 117.8(9) .
C1CA C2CA C7BA 122.9(8) .
C3CA C2CA C7BA 119.2(9) .
C4CA C3CA C2CA 121.4(9) .
C5CA C4CA C3CA 117.5(9) .
C5CA C4CA C8CA 119.8(9) .
C3CA C4CA C8CA 122.5(9) .
C4CA C5CA C6CA 123.2(10) .
C1CA C6CA C5CA 117.7(9) .
C1CA C6CA C7CA 120.4(8) .
C5CA C6CA C7CA 121.8(9) .
O5 C1DA C2DA 124.0(9) .
O5 C1DA C6DA 117.0(8) .
C2DA C1DA C6DA 119.0(9) .
C3DA C2DA C1DA 120.3(9) .
C3DA C2DA C7CA 118.0(8) .
C1DA C2DA C7CA 121.6(9) .
C2DA C3DA C4DA 121.3(9) .
C5DA C4DA C3DA 117.4(9) .
C5DA C4DA C8DA 120.2(8) .
C3DA C4DA C8DA 122.2(9) .
C6DA C5DA C4DA 122.5(9) .
C5DA C6DA C1DA 119.3(9) .
C5DA C6DA C7DA 120.7(9) .
C1DA C6DA C7DA 120.0(9) .
C2BA C7AA C6AA 114.8(8) .
C6BA C7BA C2CA 117.2(8) .
C6CA C7CA C2DA 116.4(8) .
C6DA C7DA C2E 114.0(8) 2
C9AA C8AA C11G 109.9(8) .
C9AA C8AA C4AA 109.2(9) .
C11G C8AA C4AA 110.1(8) .
C9AA C8AA C10G 107.4(8) .
C11G C8AA C10G 108.1(8) .
C4AA C8AA C10G 112.1(8) .
C9BA C8BA C4BA 113.7(8) .
C9BA C8BA C11H 108.7(9) .
C4BA C8BA C11H 109.2(8) .
C9BA C8BA C10H 108.0(8) .
C4BA C8BA C10H 108.3(8) .
C11H C8BA C10H 108.9(8) .
C10I C8CA C9CA 108.9(9) .
C10I C8CA C11I 109.9(8) .
C9CA C8CA C11I 107.8(8) .
C10I C8CA C4CA 112.6(8) .
C9CA C8CA C4CA 110.4(8) .
C11I C8CA C4CA 107.1(8) .
C11J C8DA C10J 108.9(9) .
C11J C8DA C4DA 110.3(8) .
C10J C8DA C4DA 111.7(9) .
C11J C8DA C9DA 107.4(9) .
C10J C8DA C9DA 105.6(8) .
C4DA C8DA C9DA 112.7(8) .
C21A N2 C25A 117.6(9) .
N2 C21A C22A 123.4(10) .
C21A C22A C23A 119.6(9) .
C24A C23A C22A 117.9(10) .
C23A C24A C25A 118.9(10) .
N2 C25A C24A 122.6(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C1E 1.394(11) .
O1 C1F 1.385(10) .
C1E C6E 1.402(12) .
C1E C2E 1.409(12) .
C2E C3E 1.376(12) .
C2E C7DA 1.532(11) 2
C3E C4E 1.406(11) .
C4E C5E 1.385(12) .
C4E C8E 1.536(13) .
C5E C6E 1.373(12) .
C6E C7E 1.544(12) .
C1F C2F 1.397(13) .
C1F C6F 1.405(12) .
C2F C3F 1.378(12) .
C2F C7E 1.531(12) .
C3F C4F 1.382(12) .
C4F C5F 1.402(12) .
C4F C8F 1.548(12) .
C5F C6F 1.401(12) .
C6F C7F 1.530(12) .
C7F C2AA 1.514(12) .
C8E C11E 1.544(12) .
C8E C10E 1.548(13) .
C8E C9E 1.553(13) .
C8F C9F 1.538(13) .
C8F C11F 1.551(13) .
C8F C10F 1.553(13) .
N1 C15 1.318(13) .
N1 C11 1.318(12) .
C11 C12 1.387(13) .
C12 C13 1.366(14) .
C13 C14 1.368(14) .
C14 C15 1.374(14) .
N3 C31 1.345(13) .
N3 C35 1.372(13) .
C31 C32 1.357(14) .
C32 C33 1.376(15) .
C33 C34 1.364(14) .
C34 C35 1.361(14) .
N4 C41 1.336(11) .
N4 C45 1.342(11) .
C41 C42 1.364(13) .
C42 C43 1.402(12) .
C43 C44 1.397(13) .
C44 C45 1.387(13) .
N5 C51 1.319(12) .
N5 C55 1.336(13) .
C51 C52 1.398(14) .
C52 C53 1.365(14) .
C53 C54 1.382(13) .
C54 C55 1.380(14) .
O2 C1AA 1.386(11) .
O3 C1BA 1.397(10) .
O4 C1CA 1.384(10) .
O5 C1DA 1.372(11) .
C1AA C6AA 1.375(12) .
C1AA C2AA 1.414(12) .
C2AA C3AA 1.389(12) .
C3AA C4AA 1.386(12) .
C4AA C5AA 1.412(12) .
C4AA C8AA 1.538(13) .
C5AA C6AA 1.385(12) .
C6AA C7AA 1.538(12) .
C1BA C2BA 1.379(13) .
C1BA C6BA 1.410(12) .
C2BA C3BA 1.414(12) .
C2BA C7AA 1.510(12) .
C3BA C4BA 1.420(12) .
C4BA C5BA 1.394(13) .
C4BA C8BA 1.530(12) .
C5BA C6BA 1.380(12) .
C6BA C7BA 1.516(13) .
C1CA C6CA 1.384(12) .
C1CA C2CA 1.388(13) .
C2CA C3CA 1.417(12) .
C2CA C7BA 1.520(12) .
C3CA C4CA 1.401(12) .
C4CA C5CA 1.384(13) .
C4CA C8CA 1.557(12) .
C5CA C6CA 1.391(12) .
C6CA C7CA 1.495(12) .
C1DA C2DA 1.399(12) .
C1DA C6DA 1.413(12) .
C2DA C3DA 1.371(12) .
C2DA C7CA 1.526(12) .
C3DA C4DA 1.407(12) .
C4DA C5DA 1.397(12) .
C4DA C8DA 1.531(13) .
C5DA C6DA 1.367(12) .
C6DA C7DA 1.511(12) .
C7DA C2E 1.532(11) 2
C8AA C9AA 1.527(13) .
C8AA C11G 1.531(13) .
C8AA C10G 1.553(12) .
C8BA C9BA 1.526(13) .
C8BA C11H 1.537(13) .
C8BA C10H 1.564(12) .
C8CA C10I 1.509(13) .
C8CA C9CA 1.531(13) .
C8CA C11I 1.557(13) .
C8DA C11J 1.501(13) .
C8DA C10J 1.516(13) .
C8DA C9DA 1.532(13) .
N2 C21A 1.335(11) .
N2 C25A 1.344(11) .
C21A C22A 1.348(12) .
C22A C23A 1.398(12) .
C23A C24A 1.376(12) .
C24A C25A 1.385(13) .
