#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:56:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179270 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319024
loop_
_publ_author_name
'Jiri Pinkas'
'Jiri Löbl'
'Dalibor Dastych'
'Marek Necas'
'Herbert W. Roesky'
_publ_section_title
;
 Adamantane-like Aluminum Amide-Phosphate from Alumazene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6914
_journal_page_last               6918
_journal_paper_doi               10.1021/ic0257625
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C65 H125 Al3 N3 O12 P3 Si7'
_chemical_formula_weight         1511.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.93(3)
_cell_angle_beta                 96.52(3)
_cell_angle_gamma                90.28(3)
_cell_formula_units_Z            4
_cell_length_a                   14.377(3)
_cell_length_b                   21.051(4)
_cell_length_c                   28.948(6)
_cell_measurement_temperature    120(2)
_cell_volume                     8639(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.3003
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56012
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9520
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         29447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.2690
_refine_ls_R_factor_gt           0.1220
_refine_ls_shift/su_max          0.408
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                12267
_reflns_number_total             29447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0257625-2_s1.cif
_cod_data_source_block           jl03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319024
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_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
P22 P 0.28957(16) 0.22369(11) 0.61886(9) 0.0227(6) Uani 1 1 d . . .
P21 P 0.58647(16) 0.10175(11) 0.86605(9) 0.0206(6) Uani 1 1 d . . .
P23 P 0.61882(15) 0.13389(10) 0.69025(8) 0.0175(6) Uani 1 1 d . . .
P1 P 0.26873(16) 0.72386(11) 0.61997(9) 0.0224(6) Uani 1 1 d . . .
P2 P 0.07655(16) 0.60688(11) 0.86844(9) 0.0222(6) Uani 1 1 d . . .
P3 P -0.03033(15) 0.63376(10) 0.68996(8) 0.0180(6) Uani 1 1 d . . .
Al23 Al 0.47381(16) 0.22713(11) 0.69345(9) 0.0154(6) Uani 1 1 d . . .
Al22 Al 0.67549(16) 0.26627(11) 0.72584(9) 0.0177(7) Uani 1 1 d . . .
Al21 Al 0.56683(16) 0.18336(11) 0.77993(9) 0.0146(6) Uani 1 1 d . . .
Al1 Al 0.11661(16) 0.72741(11) 0.69379(9) 0.0157(6) Uani 1 1 d . . .
Al2 Al -0.07110(16) 0.76608(11) 0.72481(9) 0.0176(7) Uani 1 1 d . . .
Al3 Al 0.06096(16) 0.68417(11) 0.77984(9) 0.0153(6) Uani 1 1 d . . .
Si24 Si 0.08898(18) 0.20907(13) 0.63894(10) 0.0418(8) Uani 1 1 d . . .
Si26 Si 0.27767(17) 0.34350(11) 0.57144(9) 0.0275(7) Uani 1 1 d . . .
Si25 Si 0.3007(2) 0.10083(12) 0.55037(10) 0.0439(9) Uani 1 1 d . . .
Si23 Si 0.40535(17) 0.08416(11) 0.90516(9) 0.0277(7) Uani 1 1 d . . .
Si22 Si 0.68320(17) -0.02302(11) 0.82880(10) 0.0330(8) Uani 1 1 d . . .
Si21 Si 0.71747(17) 0.14012(12) 0.95495(9) 0.0306(7) Uani 1 1 d . . .
Si27 Si 0.72698(18) 0.04019(11) 0.62939(9) 0.0283(7) Uani 1 1 d . . .
Si1 Si 0.47786(18) 0.71006(14) 0.64129(10) 0.0417(8) Uani 1 1 d . . .
Si2 Si 0.2266(2) 0.60069(12) 0.55178(10) 0.0418(8) Uani 1 1 d . . .
Si3 Si 0.25956(17) 0.84311(11) 0.57230(9) 0.0257(7) Uani 1 1 d . . .
Si4 Si 0.27574(17) 0.58769(11) 0.90903(9) 0.0279(7) Uani 1 1 d . . .
Si5 Si -0.03642(18) 0.48060(12) 0.83314(10) 0.0360(8) Uani 1 1 d . . .
Si6 Si -0.01672(17) 0.65222(11) 0.95501(9) 0.0282(7) Uani 1 1 d . . .
Si7 Si -0.16584(17) 0.53903(11) 0.62947(9) 0.0268(7) Uani 1 1 d . . .
O32 O 0.3704(3) 0.2362(2) 0.65480(17) 0.0184(14) Uani 1 1 d . . .
O24 O 0.1991(3) 0.2391(2) 0.64039(19) 0.0284(15) Uani 1 1 d . . .
O26 O 0.2925(3) 0.2652(2) 0.57974(17) 0.0264(15) Uani 1 1 d . . .
O25 O 0.2837(4) 0.1547(2) 0.59572(19) 0.0340(16) Uani 1 1 d . . .
O31 O 0.5574(3) 0.1458(2) 0.83034(18) 0.0186(14) Uani 1 1 d . . .
O23 O 0.5022(3) 0.0655(2) 0.87814(18) 0.0243(15) Uani 1 1 d . . .
O22 O 0.6562(3) 0.0527(2) 0.84974(18) 0.0245(15) Uani 1 1 d . . .
O21 O 0.6309(4) 0.1405(2) 0.9105(2) 0.0320(16) Uani 1 1 d . . .
O28 O 0.5249(3) 0.1534(2) 0.66627(16) 0.0141(13) Uani 1 1 d . . .
O29 O 0.6080(3) 0.1196(2) 0.73946(17) 0.0130(13) Uani 1 1 d . . .
O30 O 0.6921(3) 0.1860(2) 0.69108(16) 0.0131(13) Uani 1 1 d . . .
O27 O 0.6474(3) 0.0714(2) 0.66219(18) 0.0243(15) Uani 1 1 d . . .
O11 O 0.2040(3) 0.7371(2) 0.65581(18) 0.0223(14) Uani 1 1 d . . .
O1 O 0.3687(3) 0.7387(2) 0.64210(19) 0.0322(16) Uani 1 1 d . . .
O2 O 0.2635(4) 0.6547(2) 0.59799(18) 0.0308(16) Uani 1 1 d . . .
O3 O 0.2480(3) 0.7652(2) 0.58055(18) 0.0279(15) Uani 1 1 d . . .
O12 O 0.0924(3) 0.6472(2) 0.83066(18) 0.0198(14) Uani 1 1 d . . .
O4 O 0.1651(3) 0.5720(2) 0.88369(18) 0.0263(15) Uani 1 1 d . . .
O5 O 0.0006(3) 0.5563(2) 0.85257(18) 0.0287(16) Uani 1 1 d . . .
O6 O 0.0484(4) 0.6494(2) 0.91003(19) 0.0343(17) Uani 1 1 d . . .
O10 O -0.1039(3) 0.6859(2) 0.69019(17) 0.0168(14) Uani 1 1 d . . .
O9 O 0.0529(3) 0.6535(2) 0.66665(16) 0.0143(13) Uani 1 1 d . . .
O8 O 0.0012(3) 0.6199(2) 0.73970(17) 0.0153(13) Uani 1 1 d . . .
O7 O -0.0715(3) 0.5713(2) 0.66134(17) 0.0200(14) Uani 1 1 d . . .
N3 N 0.1604(4) 0.7058(3) 0.7509(2) 0.0106(11) Uani 1 1 d . . .
N2 N -0.0290(4) 0.7438(3) 0.7832(2) 0.0125(11) Uani 1 1 d . . .
N21 N 0.5627(4) 0.2889(3) 0.6946(2) 0.0114(16) Uani 1 1 d . . .
N23 N 0.6582(4) 0.2434(3) 0.7841(2) 0.0106(11) Uani 1 1 d . . .
N22 N 0.4548(4) 0.2053(3) 0.7505(2) 0.0125(11) Uani 1 1 d . . .
N1 N 0.0289(4) 0.7882(3) 0.6945(2) 0.0171(17) Uani 1 1 d . . .
C1 C 0.5003(6) 0.6964(4) 0.5797(3) 0.057(3) Uani 1 1 d . . .
H1A H 0.4592 0.6617 0.5631 0.086 Uiso 1 1 calc R . .
H1B H 0.5658 0.6846 0.5781 0.086 Uiso 1 1 calc R . .
H1C H 0.4879 0.7356 0.5651 0.086 Uiso 1 1 calc R . .
C2 C 0.5526(5) 0.7743(4) 0.6739(3) 0.063(3) Uani 1 1 d . . .
H2A H 0.5390 0.7806 0.7065 0.094 Uiso 1 1 calc R . .
H2B H 0.5406 0.8139 0.6597 0.094 Uiso 1 1 calc R . .
H2C H 0.6184 0.7629 0.6728 0.094 Uiso 1 1 calc R . .
C3 C 0.4809(6) 0.6361(4) 0.6676(3) 0.046(3) Uani 1 1 d . . .
H3A H 0.4687 0.6450 0.7004 0.069 Uiso 1 1 calc R . .
H3B H 0.5428 0.6171 0.6663 0.069 Uiso 1 1 calc R . .
H3C H 0.4330 0.6062 0.6505 0.069 Uiso 1 1 calc R . .
C4 C 0.1179(6) 0.5641(4) 0.5636(3) 0.061(3) Uani 1 1 d . . .
H4A H 0.0692 0.5964 0.5650 0.092 Uiso 1 1 calc R . .
H4B H 0.1281 0.5466 0.5937 0.092 Uiso 1 1 calc R . .
H4C H 0.0981 0.5295 0.5386 0.092 Uiso 1 1 calc R . .
C5 C 0.2104(6) 0.6421(4) 0.4996(3) 0.045(3) Uani 1 1 d . . .
H5A H 0.1591 0.6723 0.5022 0.067 Uiso 1 1 calc R . .
H5B H 0.1951 0.6107 0.4718 0.067 Uiso 1 1 calc R . .
H5C H 0.2682 0.6653 0.4966 0.067 Uiso 1 1 calc R . .
C6 C 0.3220(6) 0.5432(4) 0.5486(3) 0.070(4) Uani 1 1 d . . .
H6A H 0.3291 0.5219 0.5770 0.105 Uiso 1 1 calc R . .
H6B H 0.3805 0.5659 0.5460 0.105 Uiso 1 1 calc R . .
H6C H 0.3074 0.5113 0.5211 0.105 Uiso 1 1 calc R . .
C7 C 0.3811(5) 0.8567(4) 0.5623(3) 0.044(3) Uani 1 1 d . . .
H7A H 0.3944 0.8301 0.5337 0.065 Uiso 1 1 calc R . .
H7B H 0.4232 0.8453 0.5890 0.065 Uiso 1 1 calc R . .
H7C H 0.3908 0.9019 0.5589 0.065 Uiso 1 1 calc R . .
C8 C 0.2312(5) 0.8914(3) 0.6251(3) 0.033(3) Uani 1 1 d . . .
H8A H 0.1659 0.8832 0.6296 0.049 Uiso 1 1 calc R . .
H8B H 0.2401 0.9368 0.6220 0.049 Uiso 1 1 calc R . .
H8C H 0.2725 0.8802 0.6522 0.049 Uiso 1 1 calc R . .
C9 C 0.1786(5) 0.8498(3) 0.5203(3) 0.036(3) Uani 1 1 d . . .
H9A H 0.1145 0.8422 0.5270 0.054 Uiso 1 1 calc R . .
H9B H 0.1937 0.8180 0.4947 0.054 Uiso 1 1 calc R . .
H9C H 0.1840 0.8928 0.5110 0.054 Uiso 1 1 calc R . .
C10 C 0.2746(5) 0.5893(4) 0.9727(3) 0.044(3) Uani 1 1 d . . .
H10A H 0.2373 0.6254 0.9844 0.067 Uiso 1 1 calc R . .
H10B H 0.3388 0.5942 0.9883 0.067 Uiso 1 1 calc R . .
H10C H 0.2470 0.5492 0.9793 0.067 Uiso 1 1 calc R . .
C11 C 0.3447(5) 0.5210(4) 0.8849(3) 0.048(3) Uani 1 1 d . . .
H11A H 0.3438 0.5217 0.8510 0.071 Uiso 1 1 calc R . .
H11B H 0.3175 0.4804 0.8908 0.071 Uiso 1 1 calc R . .
H11C H 0.4094 0.5255 0.8998 0.071 Uiso 1 1 calc R . .
C12 C 0.3121(5) 0.6653(3) 0.8947(3) 0.034(3) Uani 1 1 d . . .
H12A H 0.3123 0.6634 0.8608 0.051 Uiso 1 1 calc R . .
H12B H 0.3752 0.6763 0.9104 0.051 Uiso 1 1 calc R . .
H12C H 0.2683 0.6979 0.9054 0.051 Uiso 1 1 calc R . .
C13 C -0.0546(6) 0.4736(4) 0.7695(3) 0.051(3) Uani 1 1 d . . .
H13A H -0.1032 0.5032 0.7597 0.076 Uiso 1 1 calc R . .
H13B H -0.0743 0.4297 0.7570 0.076 Uiso 1 1 calc R . .
H13C H 0.0040 0.4842 0.7576 0.076 Uiso 1 1 calc R . .
C14 C 0.0537(5) 0.4269(4) 0.8553(3) 0.054(3) Uani 1 1 d . . .
H14A H 0.1114 0.4332 0.8413 0.081 Uiso 1 1 calc R . .
H14B H 0.0317 0.3824 0.8471 0.081 Uiso 1 1 calc R . .
H14C H 0.0660 0.4364 0.8895 0.081 Uiso 1 1 calc R . .
C15 C -0.1474(5) 0.4723(4) 0.8574(3) 0.043(3) Uani 1 1 d . . .
H15A H -0.1929 0.5019 0.8445 0.065 Uiso 1 1 calc R . .
H15B H -0.1372 0.4823 0.8916 0.065 Uiso 1 1 calc R . .
H15C H -0.1715 0.4283 0.8492 0.065 Uiso 1 1 calc R . .
C16 C 0.0219(5) 0.7276(3) 0.9907(3) 0.037(3) Uani 1 1 d . . .
H16A H 0.0049 0.7635 0.9729 0.056 Uiso 1 1 calc R . .
H16B H 0.0900 0.7275 0.9986 0.056 Uiso 1 1 calc R . .
H16C H -0.0085 0.7321 1.0195 0.056 Uiso 1 1 calc R . .
C17 C 0.0121(5) 0.5818(3) 0.9852(3) 0.037(3) Uani 1 1 d . . .
H17A H -0.0100 0.5430 0.9647 0.056 Uiso 1 1 calc R . .
H17B H -0.0183 0.5848 1.0140 0.056 Uiso 1 1 calc R . .
H17C H 0.0801 0.5802 0.9931 0.056 Uiso 1 1 calc R . .
C18 C -0.1395(5) 0.6492(4) 0.9317(3) 0.050(3) Uani 1 1 d . . .
H18A H -0.1541 0.6870 0.9156 0.075 Uiso 1 1 calc R . .
H18B H -0.1783 0.6486 0.9573 0.075 Uiso 1 1 calc R . .
H18C H -0.1524 0.6104 0.9094 0.075 Uiso 1 1 calc R . .
C19 C -0.1484(6) 0.5429(4) 0.5680(3) 0.057(3) Uani 1 1 d . . .
H19A H -0.0937 0.5178 0.5604 0.085 Uiso 1 1 calc R . .
H19B H -0.1380 0.5876 0.5632 0.085 Uiso 1 1 calc R . .
H19C H -0.2040 0.5255 0.5477 0.085 Uiso 1 1 calc R . .
C20 C -0.1716(5) 0.4561(3) 0.6408(3) 0.036(3) Uani 1 1 d . . .
H20A H -0.1810 0.4546 0.6736 0.054 Uiso 1 1 calc R . .
H20B H -0.1130 0.4351 0.6343 0.054 Uiso 1 1 calc R . .
H20C H -0.2240 0.4340 0.6205 0.054 Uiso 1 1 calc R . .
C21 C -0.2675(5) 0.5853(4) 0.6453(3) 0.048(3) Uani 1 1 d . . .
H21A H -0.2753 0.5825 0.6782 0.072 Uiso 1 1 calc R . .
H21B H -0.3237 0.5680 0.6254 0.072 Uiso 1 1 calc R . .
H21C H -0.2578 0.6302 0.6409 0.072 Uiso 1 1 calc R . .
C22 C -0.1776(5) 0.8233(3) 0.7209(3) 0.022(2) Uani 1 1 d . . .
H22A H -0.1599 0.8648 0.7390 0.033 Uiso 1 1 calc R . .
H22B H -0.2302 0.8045 0.7337 0.033 Uiso 1 1 calc R . .
H22C H -0.1961 0.8292 0.6881 0.033 Uiso 1 1 calc R . .
C23 C 0.0093(5) 0.8351(4) 0.6637(3) 0.017(2) Uani 1 1 d . . .
C24 C -0.0208(5) 0.8195(4) 0.6155(3) 0.018(2) Uani 1 1 d . . .
C25 C -0.0333(5) 0.8676(4) 0.5871(3) 0.021(2) Uani 1 1 d . . .
H25A H -0.0521 0.8565 0.5546 0.025 Uiso 1 1 calc R . .
C26 C -0.0194(5) 0.9308(4) 0.6041(3) 0.029(3) Uani 1 1 d . . .
H26A H -0.0267 0.9630 0.5837 0.034 Uiso 1 1 calc R . .
C27 C 0.0050(5) 0.9466(4) 0.6511(3) 0.031(3) Uani 1 1 d . . .
H27A H 0.0126 0.9905 0.6632 0.037 Uiso 1 1 calc R . .
C28 C 0.0193(5) 0.9010(4) 0.6819(3) 0.022(2) Uani 1 1 d . . .
C29 C -0.0504(6) 0.7519(4) 0.5956(3) 0.0248(16) Uani 1 1 d . . .
H29A H -0.0289 0.7234 0.6197 0.030 Uiso 1 1 calc R . .
C30 C -0.0040(6) 0.7296(4) 0.5520(3) 0.046(3) Uani 1 1 d . . .
H30A H 0.0641 0.7349 0.5591 0.069 Uiso 1 1 calc R . .
H30B H -0.0261 0.7552 0.5269 0.069 Uiso 1 1 calc R . .
H30C H -0.0199 0.6844 0.5417 0.069 Uiso 1 1 calc R . .
C31 C -0.1557(5) 0.7446(4) 0.5860(3) 0.047(3) Uani 1 1 d . . .
H31A H -0.1839 0.7592 0.6146 0.071 Uiso 1 1 calc R . .
H31B H -0.1726 0.6995 0.5760 0.071 Uiso 1 1 calc R . .
H31C H -0.1789 0.7703 0.5612 0.071 Uiso 1 1 calc R . .
C32 C 0.0454(6) 0.9217(4) 0.7322(3) 0.027(2) Uani 1 1 d . . .
H32A H 0.0223 0.8877 0.7496 0.033 Uiso 1 1 calc R . .
C33 C 0.1510(5) 0.9255(4) 0.7434(3) 0.036(3) Uani 1 1 d . . .
H33A H 0.1779 0.8850 0.7314 0.054 Uiso 1 1 calc R . .
H33B H 0.1673 0.9335 0.7775 0.054 Uiso 1 1 calc R . .
H33C H 0.1759 0.9605 0.7287 0.054 Uiso 1 1 calc R . .
C34 C 0.0017(6) 0.9854(4) 0.7510(3) 0.044(3) Uani 1 1 d . . .
H34A H -0.0665 0.9824 0.7435 0.065 Uiso 1 1 calc R . .
H34B H 0.0263 1.0205 0.7362 0.065 Uiso 1 1 calc R . .
H34C H 0.0177 0.9935 0.7850 0.065 Uiso 1 1 calc R . .
C35 C -0.0784(5) 0.7645(3) 0.8216(3) 0.0122(14) Uani 1 1 d . . .
C36 C -0.0355(5) 0.8074(3) 0.8589(3) 0.0154(15) Uani 1 1 d . . .
C37 C -0.0874(5) 0.8295(3) 0.8955(3) 0.0224(16) Uani 1 1 d . . .
H37A H -0.0575 0.8570 0.9215 0.027 Uiso 1 1 calc R . .
C38 C -0.1783(6) 0.8134(4) 0.8953(3) 0.024(2) Uani 1 1 d . . .
H38A H -0.2127 0.8304 0.9200 0.029 Uiso 1 1 calc R . .
C39 C -0.2204(6) 0.7715(4) 0.8584(3) 0.026(2) Uani 1 1 d . . .
H39A H -0.2846 0.7602 0.8579 0.031 Uiso 1 1 calc R . .
C40 C -0.1727(5) 0.7456(4) 0.8224(3) 0.020(2) Uani 1 1 d . . .
C41 C 0.0634(5) 0.8309(4) 0.8608(3) 0.022(2) Uani 1 1 d . . .
H41A H 0.0902 0.8106 0.8323 0.026 Uiso 1 1 calc R . .
C42 C 0.1244(5) 0.8142(4) 0.9037(3) 0.050(3) Uani 1 1 d . . .
H42A H 0.1225 0.7678 0.9043 0.074 Uiso 1 1 calc R . .
H42B H 0.1010 0.8357 0.9320 0.074 Uiso 1 1 calc R . .
H42C H 0.1890 0.8284 0.9026 0.074 Uiso 1 1 calc R . .
C43 C 0.0686(5) 0.9033(4) 0.8614(3) 0.041(3) Uani 1 1 d . . .
H43A H 0.0297 0.9156 0.8340 0.062 Uiso 1 1 calc R . .
H43B H 0.1337 0.9168 0.8606 0.062 Uiso 1 1 calc R . .
H43C H 0.0457 0.9240 0.8900 0.062 Uiso 1 1 calc R . .
C44 C -0.2209(5) 0.6955(4) 0.7854(3) 0.024(2) Uani 1 1 d . . .
H44A H -0.1925 0.6987 0.7558 0.028 Uiso 1 1 calc R . .
C45 C -0.2027(5) 0.6294(4) 0.7985(3) 0.038(3) Uani 1 1 d . . .
H45A H -0.1350 0.6237 0.8050 0.057 Uiso 1 1 calc R . .
H45B H -0.2282 0.5977 0.7725 0.057 Uiso 1 1 calc R . .
H45C H -0.2329 0.6237 0.8264 0.057 Uiso 1 1 calc R . .
C46 C -0.3257(5) 0.7057(4) 0.7750(3) 0.040(3) Uani 1 1 d . . .
H46A H -0.3527 0.6719 0.7509 0.059 Uiso 1 1 calc R . .
H46B H -0.3361 0.7475 0.7638 0.059 Uiso 1 1 calc R . .
H46C H -0.3556 0.7043 0.8037 0.059 Uiso 1 1 calc R . .
C47 C 0.2538(5) 0.6854(4) 0.7630(3) 0.015(2) Uani 1 1 d . . .
C48 C 0.2783(5) 0.6200(4) 0.7574(3) 0.013(2) Uani 1 1 d . . .
C49 C 0.3688(6) 0.6030(4) 0.7719(3) 0.0232(16) Uani 1 1 d . . .
H49A H 0.3835 0.5589 0.7689 0.028 Uiso 1 1 calc R . .
C50 C 0.4378(6) 0.6462(4) 0.7902(3) 0.026(2) Uani 1 1 d . . .
H50A H 0.4993 0.6327 0.7995 0.031 Uiso 1 1 calc R . .
C51 C 0.4160(5) 0.7098(4) 0.7951(3) 0.026(2) Uani 1 1 d . . .
H51A H 0.4635 0.7407 0.8077 0.031 Uiso 1 1 calc R . .
C52 C 0.3265(6) 0.7301(4) 0.7820(3) 0.021(2) Uani 1 1 d . . .
C53 C 0.2125(5) 0.5677(3) 0.7332(3) 0.021(2) Uani 1 1 d . . .
H53A H 0.1487 0.5864 0.7290 0.025 Uiso 1 1 calc R . .
C54 C 0.2054(5) 0.5115(3) 0.7610(3) 0.030(2) Uani 1 1 d . . .
H54A H 0.1885 0.5270 0.7922 0.046 Uiso 1 1 calc R . .
H54B H 0.2659 0.4902 0.7640 0.046 Uiso 1 1 calc R . .
H54C H 0.1573 0.4811 0.7447 0.046 Uiso 1 1 calc R . .
C55 C 0.2386(5) 0.5448(4) 0.6847(3) 0.033(2) Uani 1 1 d . . .
H55A H 0.2429 0.5815 0.6672 0.050 Uiso 1 1 calc R . .
H55B H 0.1906 0.5144 0.6682 0.050 Uiso 1 1 calc R . .
H55C H 0.2992 0.5236 0.6875 0.050 Uiso 1 1 calc R . .
C56 C 0.3066(5) 0.8019(4) 0.7885(3) 0.026(2) Uani 1 1 d . . .
H56A H 0.2378 0.8075 0.7806 0.031 Uiso 1 1 calc R . .
C57 C 0.3577(6) 0.8353(4) 0.7552(3) 0.045(3) Uani 1 1 d . . .
H57A H 0.3447 0.8812 0.7594 0.067 Uiso 1 1 calc R . .
H57B H 0.3363 0.8174 0.7228 0.067 Uiso 1 1 calc R . .
H57C H 0.4252 0.8290 0.7617 0.067 Uiso 1 1 calc R . .
C58 C 0.3337(6) 0.8310(4) 0.8381(3) 0.051(3) Uani 1 1 d . . .
H58A H 0.3200 0.8768 0.8410 0.076 Uiso 1 1 calc R . .
H58B H 0.4008 0.8253 0.8466 0.076 Uiso 1 1 calc R . .
H58C H 0.2980 0.8099 0.8590 0.076 Uiso 1 1 calc R . .
C201 C 0.6962(6) 0.2114(4) 0.9948(3) 0.049(3) Uani 1 1 d . . .
H20D H 0.7043 0.2497 0.9793 0.073 Uiso 1 1 calc R . .
H20E H 0.7408 0.2133 1.0232 0.073 Uiso 1 1 calc R . .
H20F H 0.6322 0.2095 1.0031 0.073 Uiso 1 1 calc R . .
C202 C 0.7040(6) 0.0646(4) 0.9808(3) 0.056(3) Uani 1 1 d . . .
H20G H 0.6437 0.0641 0.9935 0.083 Uiso 1 1 calc R . .
H20H H 0.7548 0.0618 1.0061 0.083 Uiso 1 1 calc R . .
H20I H 0.7065 0.0281 0.9566 0.083 Uiso 1 1 calc R . .
C203 C 0.8294(5) 0.1434(4) 0.9308(3) 0.044(3) Uani 1 1 d . . .
H20J H 0.8348 0.1837 0.9175 0.065 Uiso 1 1 calc R . .
H20K H 0.8326 0.1073 0.9063 0.065 Uiso 1 1 calc R . .
H20L H 0.8808 0.1409 0.9558 0.065 Uiso 1 1 calc R . .
C204 C 0.6052(5) -0.0774(4) 0.8521(3) 0.048(3) Uani 1 1 d . . .
H20M H 0.5405 -0.0717 0.8388 0.072 Uiso 1 1 calc R . .
H20N H 0.6101 -0.0678 0.8863 0.072 Uiso 1 1 calc R . .
H20O H 0.6235 -0.1217 0.8438 0.072 Uiso 1 1 calc R . .
C205 C 0.6686(6) -0.0292(4) 0.7659(3) 0.050(3) Uani 1 1 d . . .
H20P H 0.7119 0.0008 0.7556 0.076 Uiso 1 1 calc R . .
H20Q H 0.6041 -0.0189 0.7549 0.076 Uiso 1 1 calc R . .
H20R H 0.6819 -0.0729 0.7529 0.076 Uiso 1 1 calc R . .
C206 C 0.8062(5) -0.0303(3) 0.8520(3) 0.038(3) Uani 1 1 d . . .
H20S H 0.8449 -0.0004 0.8386 0.057 Uiso 1 1 calc R . .
H20T H 0.8265 -0.0742 0.8437 0.057 Uiso 1 1 calc R . .
H20U H 0.8130 -0.0202 0.8862 0.057 Uiso 1 1 calc R . .
C207 C 0.3182(5) 0.0223(4) 0.8800(3) 0.040(3) Uani 1 1 d . . .
H20V H 0.3017 0.0260 0.8467 0.059 Uiso 1 1 calc R . .
H20W H 0.2621 0.0278 0.8963 0.059 Uiso 1 1 calc R . .
H20X H 0.3442 -0.0200 0.8836 0.059 Uiso 1 1 calc R . .
C208 C 0.4383(5) 0.0789(4) 0.9675(3) 0.048(3) Uani 1 1 d . . .
H20Y H 0.4851 0.1123 0.9802 0.072 Uiso 1 1 calc R . .
H20Z H 0.4647 0.0368 0.9714 0.072 Uiso 1 1 calc R . .
H21D H 0.3828 0.0847 0.9842 0.072 Uiso 1 1 calc R . .
C209 C 0.3720(5) 0.1650(3) 0.8942(3) 0.040(3) Uani 1 1 d . . .
H21E H 0.4218 0.1954 0.9085 0.060 Uiso 1 1 calc R . .
H21F H 0.3139 0.1760 0.9078 0.060 Uiso 1 1 calc R . .
H21G H 0.3623 0.1670 0.8603 0.060 Uiso 1 1 calc R . .
C210 C 0.0296(6) 0.2732(4) 0.6725(3) 0.066(3) Uani 1 1 d . . .
H21H H 0.0587 0.2790 0.7051 0.099 Uiso 1 1 calc R . .
H21I H -0.0367 0.2617 0.6716 0.099 Uiso 1 1 calc R . .
H21J H 0.0353 0.3132 0.6588 0.099 Uiso 1 1 calc R . .
C211 C 0.0384(6) 0.1953(4) 0.5775(3) 0.060(3) Uani 1 1 d . . .
H21K H 0.0718 0.1608 0.5609 0.090 Uiso 1 1 calc R . .
H21L H 0.0441 0.2345 0.5629 0.090 Uiso 1 1 calc R . .
H21M H -0.0279 0.1831 0.5758 0.090 Uiso 1 1 calc R . .
C212 C 0.0989(5) 0.1351(4) 0.6656(3) 0.050(3) Uani 1 1 d . . .
H21N H 0.1311 0.1033 0.6458 0.075 Uiso 1 1 calc R . .
H21O H 0.0362 0.1188 0.6686 0.075 Uiso 1 1 calc R . .
H21P H 0.1347 0.1434 0.6967 0.075 Uiso 1 1 calc R . .
C213 C 0.4153(6) 0.0657(4) 0.5628(3) 0.054(3) Uani 1 1 d . . .
H21Q H 0.4643 0.0985 0.5640 0.081 Uiso 1 1 calc R . .
H21R H 0.4241 0.0308 0.5381 0.081 Uiso 1 1 calc R . .
H21S H 0.4189 0.0488 0.5931 0.081 Uiso 1 1 calc R . .
C214 C 0.2923(6) 0.1416(4) 0.4976(3) 0.061(3) Uani 1 1 d . . .
H21T H 0.3447 0.1722 0.4999 0.091 Uiso 1 1 calc R . .
H21U H 0.2331 0.1645 0.4947 0.091 Uiso 1 1 calc R . .
H21V H 0.2945 0.1100 0.4700 0.091 Uiso 1 1 calc R . .
C215 C 0.2032(7) 0.0427(4) 0.5473(3) 0.075(4) Uani 1 1 d . . .
H21W H 0.2091 0.0215 0.5759 0.112 Uiso 1 1 calc R . .
H21X H 0.2052 0.0106 0.5200 0.112 Uiso 1 1 calc R . .
H21Y H 0.1436 0.0651 0.5446 0.112 Uiso 1 1 calc R . .
C216 C 0.1504(5) 0.3556(4) 0.5600(3) 0.047(3) Uani 1 1 d . . .
H21Z H 0.1209 0.3510 0.5883 0.071 Uiso 1 1 calc R . .
H22D H 0.1235 0.3235 0.5345 0.071 Uiso 1 1 calc R . .
H22E H 0.1392 0.3985 0.5510 0.071 Uiso 1 1 calc R . .
C217 C 0.3356(6) 0.3514(4) 0.5194(3) 0.040(3) Uani 1 1 d . . .
H22F H 0.4029 0.3448 0.5263 0.059 Uiso 1 1 calc R . .
H22G H 0.3253 0.3944 0.5101 0.059 Uiso 1 1 calc R . .
H22H H 0.3096 0.3193 0.4937 0.059 Uiso 1 1 calc R . .
C218 C 0.3281(5) 0.3918(3) 0.6247(3) 0.034(3) Uani 1 1 d . . .
H22I H 0.3955 0.3842 0.6298 0.051 Uiso 1 1 calc R . .
H22J H 0.2984 0.3799 0.6514 0.051 Uiso 1 1 calc R . .
H22K H 0.3177 0.4371 0.6218 0.051 Uiso 1 1 calc R . .
C219 C 0.6811(6) 0.0453(4) 0.5683(3) 0.058(3) Uani 1 1 d . . .
H22L H 0.6761 0.0903 0.5631 0.087 Uiso 1 1 calc R . .
H22M H 0.6191 0.0245 0.5616 0.087 Uiso 1 1 calc R . .
H22N H 0.7237 0.0238 0.5476 0.087 Uiso 1 1 calc R . .
C220 C 0.8357(5) 0.0859(3) 0.6454(3) 0.046(3) Uani 1 1 d . . .
H22O H 0.8587 0.0823 0.6782 0.069 Uiso 1 1 calc R . .
H22P H 0.8247 0.1309 0.6416 0.069 Uiso 1 1 calc R . .
H22Q H 0.8824 0.0690 0.6252 0.069 Uiso 1 1 calc R . .
C221 C 0.7368(5) -0.0434(3) 0.6396(3) 0.038(3) Uani 1 1 d . . .
H22R H 0.7614 -0.0458 0.6723 0.057 Uiso 1 1 calc R . .
H22S H 0.7793 -0.0651 0.6189 0.057 Uiso 1 1 calc R . .
H22T H 0.6749 -0.0644 0.6330 0.057 Uiso 1 1 calc R . .
C222 C 0.7801(5) 0.3246(3) 0.7237(3) 0.024(2) Uani 1 1 d . . .
H22U H 0.7698 0.3657 0.7419 0.036 Uiso 1 1 calc R . .
H22V H 0.7851 0.3311 0.6911 0.036 Uiso 1 1 calc R . .
H22W H 0.8382 0.3062 0.7369 0.036 Uiso 1 1 calc R . .
C223 C 0.5672(5) 0.3367(4) 0.6650(3) 0.013(2) Uani 1 1 d . . .
C224 C 0.5771(5) 0.3210(4) 0.6168(3) 0.017(2) Uani 1 1 d . . .
C225 C 0.5759(5) 0.3696(4) 0.5886(3) 0.024(2) Uani 1 1 d . . .
H22X H 0.5801 0.3588 0.5561 0.029 Uiso 1 1 calc R . .
C226 C 0.5689(5) 0.4331(4) 0.6058(3) 0.022(2) Uani 1 1 d . . .
H22Y H 0.5664 0.4655 0.5855 0.027 Uiso 1 1 calc R . .
C227 C 0.5657(5) 0.4482(4) 0.6529(3) 0.022(2) Uani 1 1 d . . .
H22Z H 0.5622 0.4919 0.6653 0.026 Uiso 1 1 calc R . .
C228 C 0.5674(5) 0.4018(4) 0.6829(3) 0.016(2) Uani 1 1 d . . .
C229 C 0.5965(6) 0.2542(4) 0.5955(3) 0.0248(16) Uani 1 1 d . . .
H23A H 0.5832 0.2250 0.6189 0.030 Uiso 1 1 calc R . .
C230 C 0.7006(6) 0.2476(4) 0.5894(3) 0.051(3) Uani 1 1 d . . .
H23B H 0.7384 0.2628 0.6190 0.077 Uiso 1 1 calc R . .
H23C H 0.7160 0.2732 0.5651 0.077 Uiso 1 1 calc R . .
H23D H 0.7140 0.2025 0.5801 0.077 Uiso 1 1 calc R . .
C231 C 0.5345(6) 0.2315(4) 0.5508(3) 0.046(3) Uani 1 1 d . . .
H23E H 0.4687 0.2365 0.5561 0.070 Uiso 1 1 calc R . .
H23F H 0.5463 0.1863 0.5412 0.070 Uiso 1 1 calc R . .
H23G H 0.5483 0.2569 0.5261 0.070 Uiso 1 1 calc R . .
C232 C 0.5634(5) 0.4215(4) 0.7338(3) 0.019(2) Uani 1 1 d . . .
H23H H 0.5918 0.3866 0.7509 0.022 Uiso 1 1 calc R . .
C233 C 0.4620(6) 0.4274(4) 0.7443(3) 0.039(3) Uani 1 1 d . . .
H23I H 0.4274 0.3877 0.7317 0.059 Uiso 1 1 calc R . .
H23J H 0.4332 0.4632 0.7296 0.059 Uiso 1 1 calc R . .
H23K H 0.4604 0.4352 0.7782 0.059 Uiso 1 1 calc R . .
C234 C 0.6187(6) 0.4835(4) 0.7531(3) 0.050(3) Uani 1 1 d . . .
H23L H 0.6837 0.4792 0.7462 0.075 Uiso 1 1 calc R . .
H23M H 0.6175 0.4915 0.7871 0.075 Uiso 1 1 calc R . .
H23N H 0.5903 0.5194 0.7384 0.075 Uiso 1 1 calc R . .
C235 C 0.3661(5) 0.1861(3) 0.7622(3) 0.0122(14) Uani 1 1 d . . .
C236 C 0.3378(5) 0.1205(3) 0.7562(3) 0.0154(15) Uani 1 1 d . . .
C237 C 0.2522(5) 0.1035(4) 0.7699(3) 0.0224(16) Uani 1 1 d . . .
H23O H 0.2339 0.0596 0.7663 0.027 Uiso 1 1 calc R . .
C238 C 0.1936(5) 0.1481(4) 0.7885(3) 0.026(2) Uani 1 1 d . . .
H23P H 0.1362 0.1353 0.7983 0.031 Uiso 1 1 calc R . .
C239 C 0.2192(5) 0.2114(4) 0.7929(3) 0.024(2) Uani 1 1 d . . .
H23Q H 0.1778 0.2427 0.8048 0.029 Uiso 1 1 calc R . .
C240 C 0.3032(5) 0.2308(4) 0.7804(3) 0.019(2) Uani 1 1 d . . .
C241 C 0.3921(5) 0.0687(3) 0.7318(3) 0.022(2) Uani 1 1 d . . .
H24A H 0.4552 0.0870 0.7290 0.027 Uiso 1 1 calc R . .
C242 C 0.3452(6) 0.0481(3) 0.6825(3) 0.032(2) Uani 1 1 d . . .
H24B H 0.3352 0.0857 0.6658 0.047 Uiso 1 1 calc R . .
H24C H 0.2847 0.0272 0.6841 0.047 Uiso 1 1 calc R . .
H24D H 0.3853 0.0180 0.6658 0.047 Uiso 1 1 calc R . .
C243 C 0.4074(5) 0.0097(3) 0.7577(3) 0.034(3) Uani 1 1 d . . .
H24E H 0.4375 0.0228 0.7896 0.051 Uiso 1 1 calc R . .
H24F H 0.4475 -0.0203 0.7410 0.051 Uiso 1 1 calc R . .
H24G H 0.3469 -0.0111 0.7592 0.051 Uiso 1 1 calc R . .
C244 C 0.3264(5) 0.3015(4) 0.7857(3) 0.026(2) Uani 1 1 d . . .
H24H H 0.3919 0.3071 0.7783 0.031 Uiso 1 1 calc R . .
C245 C 0.3195(6) 0.3341(4) 0.8355(3) 0.051(3) Uani 1 1 d . . .
H24I H 0.3612 0.3130 0.8579 0.076 Uiso 1 1 calc R . .
H24J H 0.2548 0.3307 0.8429 0.076 Uiso 1 1 calc R . .
H24K H 0.3379 0.3793 0.8377 0.076 Uiso 1 1 calc R . .
C246 C 0.2601(5) 0.3355(4) 0.7517(3) 0.043(3) Uani 1 1 d . . .
H24L H 0.2634 0.3153 0.7195 0.064 Uiso 1 1 calc R . .
H24M H 0.2788 0.3807 0.7542 0.064 Uiso 1 1 calc R . .
H24N H 0.1958 0.3320 0.7595 0.064 Uiso 1 1 calc R . .
C247 C 0.7222(5) 0.2644(3) 0.8218(3) 0.015(2) Uani 1 1 d . . .
C248 C 0.8185(6) 0.2471(4) 0.8246(3) 0.023(2) Uani 1 1 d . . .
C249 C 0.8809(6) 0.2738(4) 0.8616(3) 0.0232(16) Uani 1 1 d . . .
H24O H 0.9452 0.2634 0.8618 0.028 Uiso 1 1 calc R . .
C250 C 0.8545(6) 0.3145(4) 0.8981(3) 0.027(2) Uani 1 1 d . . .
H25B H 0.8993 0.3322 0.9231 0.032 Uiso 1 1 calc R . .
C251 C 0.7622(6) 0.3290(4) 0.8977(3) 0.024(2) Uani 1 1 d . . .
H25C H 0.7425 0.3558 0.9234 0.029 Uiso 1 1 calc R . .
C252 C 0.6959(5) 0.3055(4) 0.8606(3) 0.019(2) Uani 1 1 d . . .
C253 C 0.8516(5) 0.1988(4) 0.7873(3) 0.022(2) Uani 1 1 d . . .
H25D H 0.8094 0.2013 0.7577 0.026 Uiso 1 1 calc R . .
C254 C 0.9522(5) 0.2118(4) 0.7772(3) 0.042(3) Uani 1 1 d . . .
H25E H 0.9573 0.2553 0.7688 0.063 Uiso 1 1 calc R . .
H25F H 0.9677 0.1810 0.7512 0.063 Uiso 1 1 calc R . .
H25G H 0.9958 0.2074 0.8052 0.063 Uiso 1 1 calc R . .
C255 C 0.8419(5) 0.1315(3) 0.8005(3) 0.033(3) Uani 1 1 d . . .
H25H H 0.7775 0.1240 0.8069 0.049 Uiso 1 1 calc R . .
H25I H 0.8852 0.1268 0.8286 0.049 Uiso 1 1 calc R . .
H25J H 0.8569 0.1002 0.7746 0.049 Uiso 1 1 calc R . .
C256 C 0.5962(5) 0.3268(4) 0.8634(3) 0.023(2) Uani 1 1 d . . .
H25K H 0.5575 0.3067 0.8344 0.028 Uiso 1 1 calc R . .
C257 C 0.5559(5) 0.3053(4) 0.9046(3) 0.043(3) Uani 1 1 d . . .
H25L H 0.5608 0.2587 0.9035 0.064 Uiso 1 1 calc R . .
H25M H 0.4899 0.3171 0.9035 0.064 Uiso 1 1 calc R . .
H25N H 0.5905 0.3260 0.9336 0.064 Uiso 1 1 calc R . .
C258 C 0.5894(5) 0.3999(3) 0.8644(3) 0.038(3) Uani 1 1 d . . .
H25O H 0.5242 0.4126 0.8662 0.058 Uiso 1 1 calc R . .
H25P H 0.6106 0.4128 0.8359 0.058 Uiso 1 1 calc R . .
H25Q H 0.6289 0.4210 0.8918 0.058 Uiso 1 1 calc R . .
C304 C 0.9024(5) -0.0612(3) 1.0499(3) 0.126(6) Uani 1 1 d R . .
H30D H 0.9168 -0.0188 1.0445 0.151 Uiso 1 1 calc R . .
C305 C 0.9353(10) -0.0832(8) 1.0898(5) 0.121(7) Uani 1 1 d . . .
H30E H 0.9730 -0.0561 1.1133 0.145 Uiso 1 1 calc R . .
C306 C 0.9137(10) -0.1491(10) 1.0977(6) 0.105(6) Uani 1 1 d . . .
H30F H 0.9377 -0.1654 1.1258 0.126 Uiso 1 1 calc R . .
C307 C 0.8377(9) -0.2558(6) 1.0738(5) 0.148(8) Uani 1 1 d . . .
H30G H 0.8673 -0.2644 1.1045 0.222 Uiso 1 1 calc R . .
H30H H 0.8613 -0.2856 1.0493 0.222 Uiso 1 1 calc R . .
H30I H 0.7697 -0.2615 1.0723 0.222 Uiso 1 1 calc R . .
C302 C 0.8232(9) -0.1673(7) 1.0235(5) 0.095(5) Uani 1 1 d . . .
H30J H 0.7853 -0.1964 1.0014 0.114 Uiso 1 1 calc R . .
C303 C 0.8441(7) -0.1035(6) 1.0150(4) 0.107(6) Uani 1 1 d . . .
H30K H 0.8197 -0.0888 0.9864 0.129 Uiso 1 1 calc R . .
C312 C 0.4213(7) 0.3266(6) 1.0100(4) 0.132(7) Uani 1 1 d R . .
H31D H 0.4269 0.2937 0.9845 0.159 Uiso 1 1 d R . .
C313 C 0.4124(12) 0.3901(9) 1.0026(6) 0.145(8) Uani 1 1 d . . .
H31E H 0.4169 0.4011 0.9720 0.174 Uiso 1 1 calc R . .
C314 C 0.3975(9) 0.4373(8) 1.0370(7) 0.103(6) Uani 1 1 d . . .
H31F H 0.3920 0.4807 1.0313 0.123 Uiso 1 1 calc R . .
C315 C 0.3909(8) 0.4194(7) 1.0804(6) 0.082(5) Uani 1 1 d . . .
H31G H 0.3778 0.4505 1.1053 0.098 Uiso 1 1 calc R . .
C316 C 0.4027(7) 0.3577(7) 1.0883(4) 0.067(4) Uani 1 1 d . . .
H31H H 0.3975 0.3464 1.1187 0.080 Uiso 1 1 calc R . .
C317 C 0.4330(7) 0.2434(5) 1.0614(4) 0.101(5) Uani 1 1 d . . .
H31I H 0.4321 0.2388 1.0947 0.152 Uiso 1 1 calc R . .
H31J H 0.4928 0.2284 1.0514 0.152 Uiso 1 1 calc R . .
H31K H 0.3816 0.2178 1.0429 0.152 Uiso 1 1 calc R . .
C311 C 0.4214(7) 0.3124(6) 1.0543(5) 0.056(3) Uani 1 1 d . . .
C301 C 0.8620(9) -0.1833(10) 1.0659(6) 0.114(7) Uani 1 1 d . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O32 P22 O26 112.0(3) . . ?
O32 P22 O25 112.8(3) . . ?
O26 P22 O25 106.4(3) . . ?
O32 P22 O24 110.0(3) . . ?
O26 P22 O24 106.6(3) . . ?
O25 P22 O24 108.8(3) . . ?
O31 P21 O21 109.3(3) . . ?
O31 P21 O22 112.7(3) . . ?
O21 P21 O22 108.2(3) . . ?
O31 P21 O23 111.0(3) . . ?
O21 P21 O23 107.8(3) . . ?
O22 P21 O23 107.6(3) . . ?
O30 P23 O29 110.8(3) . . ?
O30 P23 O28 110.4(3) . . ?
O29 P23 O28 110.1(3) . . ?
O30 P23 O27 110.5(3) . . ?
O29 P23 O27 107.7(3) . . ?
O28 P23 O27 107.4(3) . . ?
O11 P1 O2 112.6(3) . . ?
O11 P1 O1 109.5(3) . . ?
O2 P1 O1 108.0(3) . . ?
O11 P1 O3 111.4(3) . . ?
O2 P1 O3 107.3(3) . . ?
O1 P1 O3 107.9(3) . . ?
O12 P2 O6 108.9(3) . . ?
O12 P2 O5 112.3(3) . . ?
O6 P2 O5 108.7(3) . . ?
O12 P2 O4 111.0(3) . . ?
O6 P2 O4 108.9(3) . . ?
O5 P2 O4 107.0(3) . . ?
O9 P3 O8 110.4(3) . . ?
O9 P3 O10 110.5(3) . . ?
O8 P3 O10 110.4(3) . . ?
O9 P3 O7 107.0(3) . . ?
O8 P3 O7 108.3(3) . . ?
O10 P3 O7 110.2(3) . . ?
O32 Al23 N21 114.4(3) . . ?
O32 Al23 N22 115.4(3) . . ?
N21 Al23 N22 114.9(3) . . ?
O32 Al23 O28 103.2(2) . . ?
N21 Al23 O28 104.8(2) . . ?
N22 Al23 O28 101.8(2) . . ?
O32 Al23 Al21 150.2(2) . . ?
N21 Al23 Al21 91.8(2) . . ?
N22 Al23 Al21 35.89(18) . . ?
O28 Al23 Al21 82.13(17) . . ?
N23 Al22 N21 110.8(3) . . ?
N23 Al22 O30 102.1(2) . . ?
N21 Al22 O30 99.6(2) . . ?
N23 Al22 C222 116.5(3) . . ?
N21 Al22 C222 114.6(3) . . ?
O30 Al22 C222 111.2(3) . . ?
O31 Al21 N23 116.7(3) . . ?
O31 Al21 O29 103.0(2) . . ?
N23 Al21 O29 102.1(3) . . ?
O31 Al21 N22 113.9(3) . . ?
N23 Al21 N22 114.4(3) . . ?
O29 Al21 N22 104.3(3) . . ?
O31 Al21 Al23 148.4(2) . . ?
N23 Al21 Al23 91.4(2) . . ?
O29 Al21 Al23 83.49(17) . . ?
N22 Al21 Al23 35.8(2) . . ?
O11 Al1 N1 114.7(3) . . ?
O11 Al1 N3 115.1(3) . . ?
N1 Al1 N3 114.7(3) . . ?
O11 Al1 O9 103.7(2) . . ?
N1 Al1 O9 104.7(3) . . ?
N3 Al1 O9 101.6(3) . . ?
O11 Al1 Al3 150.1(2) . . ?
N1 Al1 Al3 91.4(2) . . ?
N3 Al1 Al3 35.92(18) . . ?
O9 Al1 Al3 82.06(18) . . ?
N2 Al2 N1 110.3(3) . . ?
N2 Al2 O10 102.2(2) . . ?
N1 Al2 O10 99.6(3) . . ?
N2 Al2 C22 117.1(3) . . ?
N1 Al2 C22 115.3(3) . . ?
O10 Al2 C22 110.1(3) . . ?
O12 Al3 N2 116.7(3) . . ?
O12 Al3 O8 102.9(2) . . ?
N2 Al3 O8 101.8(3) . . ?
O12 Al3 N3 113.8(3) . . ?
N2 Al3 N3 114.8(3) . . ?
O8 Al3 N3 104.5(3) . . ?
O12 Al3 Al1 148.3(2) . . ?
N2 Al3 Al1 91.5(2) . . ?
O8 Al3 Al1 83.89(18) . . ?
N3 Al3 Al1 35.76(19) . . ?
O24 Si24 C212 107.1(3) . . ?
O24 Si24 C211 107.7(4) . . ?
C212 Si24 C211 111.9(4) . . ?
O24 Si24 C210 103.2(4) . . ?
C212 Si24 C210 114.1(4) . . ?
C211 Si24 C210 112.1(4) . . ?
O26 Si26 C218 107.4(3) . . ?
O26 Si26 C217 103.8(3) . . ?
C218 Si26 C217 115.4(4) . . ?
O26 Si26 C216 107.0(3) . . ?
C218 Si26 C216 111.6(4) . . ?
C217 Si26 C216 111.0(4) . . ?
O25 Si25 C213 108.1(3) . . ?
O25 Si25 C214 108.2(3) . . ?
C213 Si25 C214 112.4(4) . . ?
O25 Si25 C215 103.9(4) . . ?
C213 Si25 C215 112.9(4) . . ?
C214 Si25 C215 110.8(5) . . ?
O23 Si23 C209 107.8(3) . . ?
O23 Si23 C207 105.1(3) . . ?
C209 Si23 C207 114.1(4) . . ?
O23 Si23 C208 106.3(3) . . ?
C209 Si23 C208 112.1(4) . . ?
C207 Si23 C208 110.8(4) . . ?
O22 Si22 C205 107.8(3) . . ?
O22 Si22 C206 103.9(3) . . ?
C205 Si22 C206 111.6(4) . . ?
O22 Si22 C204 107.0(3) . . ?
C205 Si22 C204 113.3(4) . . ?
C206 Si22 C204 112.5(4) . . ?
O21 Si21 C201 103.7(3) . . ?
O21 Si21 C203 108.0(4) . . ?
C201 Si21 C203 113.3(4) . . ?
O21 Si21 C202 107.1(3) . . ?
C201 Si21 C202 113.0(4) . . ?
C203 Si21 C202 111.1(4) . . ?
O27 Si27 C220 108.8(3) . . ?
O27 Si27 C221 106.3(3) . . ?
C220 Si27 C221 113.5(4) . . ?
O27 Si27 C219 106.9(3) . . ?
C220 Si27 C219 111.1(4) . . ?
C221 Si27 C219 109.9(4) . . ?
O1 Si1 C3 107.5(3) . . ?
O1 Si1 C2 104.1(3) . . ?
C3 Si1 C2 114.6(4) . . ?
O1 Si1 C1 107.2(3) . . ?
C3 Si1 C1 111.6(4) . . ?
C2 Si1 C1 111.3(5) . . ?
O2 Si2 C4 107.9(4) . . ?
O2 Si2 C5 108.3(3) . . ?
C4 Si2 C5 112.1(4) . . ?
O2 Si2 C6 104.4(4) . . ?
C4 Si2 C6 112.4(4) . . ?
C5 Si2 C6 111.3(4) . . ?
O3 Si3 C9 103.3(3) . . ?
O3 Si3 C8 107.4(3) . . ?
C9 Si3 C8 114.9(4) . . ?
O3 Si3 C7 107.5(3) . . ?
C9 Si3 C7 111.9(4) . . ?
C8 Si3 C7 111.2(4) . . ?
O4 Si4 C12 108.1(3) . . ?
O4 Si4 C11 105.1(3) . . ?
C12 Si4 C11 113.5(4) . . ?
O4 Si4 C10 107.4(3) . . ?
C12 Si4 C10 110.7(4) . . ?
C11 Si4 C10 111.7(4) . . ?
O5 Si5 C13 107.3(3) . . ?
O5 Si5 C15 104.7(3) . . ?
C13 Si5 C15 111.0(4) . . ?
O5 Si5 C14 107.4(3) . . ?
C13 Si5 C14 113.0(4) . . ?
C15 Si5 C14 112.8(4) . . ?
O6 Si6 C18 108.6(4) . . ?
O6 Si6 C16 103.0(3) . . ?
C18 Si6 C16 114.5(4) . . ?
O6 Si6 C17 107.2(3) . . ?
C18 Si6 C17 110.2(4) . . ?
C16 Si6 C17 112.8(4) . . ?
O7 Si7 C20 106.7(3) . . ?
O7 Si7 C21 108.6(3) . . ?
C20 Si7 C21 113.4(4) . . ?
O7 Si7 C19 106.6(4) . . ?
C20 Si7 C19 110.1(4) . . ?
C21 Si7 C19 111.0(4) . . ?
P22 O32 Al23 163.2(3) . . ?
P22 O24 Si24 140.0(4) . . ?
P22 O26 Si26 138.3(4) . . ?
P22 O25 Si25 149.6(4) . . ?
P21 O31 Al21 155.4(3) . . ?
P21 O23 Si23 136.4(3) . . ?
P21 O22 Si22 151.3(4) . . ?
P21 O21 Si21 143.1(3) . . ?
P23 O28 Al23 116.3(3) . . ?
P23 O29 Al21 117.8(3) . . ?
P23 O30 Al22 118.4(3) . . ?
P23 O27 Si27 143.3(3) . . ?
P1 O11 Al1 162.1(4) . . ?
P1 O1 Si1 141.0(4) . . ?
P1 O2 Si2 148.4(4) . . ?
P1 O3 Si3 138.0(4) . . ?
P2 O12 Al3 155.5(3) . . ?
P2 O4 Si4 140.2(3) . . ?
P2 O5 Si5 152.5(4) . . ?
P2 O6 Si6 143.6(4) . . ?
P3 O10 Al2 118.0(3) . . ?
P3 O9 Al1 116.5(3) . . ?
P3 O8 Al3 117.4(3) . . ?
P3 O7 Si7 143.6(3) . . ?
C47 N3 Al1 124.0(5) . . ?
C47 N3 Al3 123.6(5) . . ?
Al1 N3 Al3 108.3(3) . . ?
C35 N2 Al3 128.1(5) . . ?
C35 N2 Al2 119.3(4) . . ?
Al3 N2 Al2 111.6(3) . . ?
C223 N21 Al23 129.2(5) . . ?
C223 N21 Al22 116.6(5) . . ?
Al23 N21 Al22 110.8(3) . . ?
C247 N23 Al21 128.6(5) . . ?
C247 N23 Al22 118.8(5) . . ?
Al21 N23 Al22 111.6(3) . . ?
C235 N22 Al23 123.7(5) . . ?
C235 N22 Al21 124.2(5) . . ?
Al23 N22 Al21 108.3(3) . . ?
C23 N1 Al1 129.3(5) . . ?
C23 N1 Al2 114.9(5) . . ?
Al1 N1 Al2 111.7(3) . . ?
C24 C23 N1 123.0(7) . . ?
C24 C23 C28 118.0(8) . . ?
N1 C23 C28 119.0(8) . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 C29 119.0(8) . . ?
C23 C24 C29 120.9(7) . . ?
C26 C25 C24 122.2(8) . . ?
C27 C26 C25 118.5(8) . . ?
C26 C27 C28 122.6(8) . . ?
C27 C28 C23 118.7(9) . . ?
C27 C28 C32 119.5(8) . . ?
C23 C28 C32 121.7(8) . . ?
C24 C29 C31 111.7(6) . . ?
C24 C29 C30 111.7(7) . . ?
C31 C29 C30 111.1(7) . . ?
C28 C32 C33 110.4(7) . . ?
C28 C32 C34 114.7(7) . . ?
C33 C32 C34 110.1(7) . . ?
C36 C35 N2 119.9(7) . . ?
C36 C35 C40 118.6(7) . . ?
N2 C35 C40 121.4(7) . . ?
C37 C36 C35 118.8(7) . . ?
C37 C36 C41 118.7(7) . . ?
C35 C36 C41 122.5(7) . . ?
C38 C37 C36 122.4(8) . . ?
C37 C38 C39 118.5(8) . . ?
C40 C39 C38 122.3(8) . . ?
C39 C40 C35 119.4(8) . . ?
C39 C40 C44 119.3(8) . . ?
C35 C40 C44 121.3(7) . . ?
C36 C41 C42 112.4(7) . . ?
C36 C41 C43 111.5(6) . . ?
C42 C41 C43 107.5(7) . . ?
C45 C44 C40 110.8(7) . . ?
C45 C44 C46 110.6(7) . . ?
C40 C44 C46 113.4(6) . . ?
C48 C47 C52 116.7(7) . . ?
C48 C47 N3 122.1(7) . . ?
C52 C47 N3 121.2(7) . . ?
C49 C48 C47 119.3(7) . . ?
C49 C48 C53 117.3(7) . . ?
C47 C48 C53 123.2(7) . . ?
C50 C49 C48 123.4(8) . . ?
C49 C50 C51 118.2(8) . . ?
C50 C51 C52 121.5(8) . . ?
C51 C52 C47 120.9(7) . . ?
C51 C52 C56 119.0(7) . . ?
C47 C52 C56 120.2(7) . . ?
C48 C53 C55 110.9(7) . . ?
C48 C53 C54 113.6(7) . . ?
C55 C53 C54 110.3(6) . . ?
C58 C56 C57 110.6(7) . . ?
C58 C56 C52 111.6(7) . . ?
C57 C56 C52 109.7(7) . . ?
N21 C223 C228 120.8(7) . . ?
N21 C223 C224 121.3(7) . . ?
C228 C223 C224 117.8(7) . . ?
C225 C224 C223 119.0(7) . . ?
C225 C224 C229 118.1(8) . . ?
C223 C224 C229 122.7(7) . . ?
C226 C225 C224 122.7(8) . . ?
C227 C226 C225 118.0(8) . . ?
C226 C227 C228 122.0(8) . . ?
C227 C228 C223 120.0(8) . . ?
C227 C228 C232 119.3(7) . . ?
C223 C228 C232 120.6(7) . . ?
C224 C229 C231 114.4(7) . . ?
C224 C229 C230 110.3(7) . . ?
C231 C229 C230 111.9(7) . . ?
C228 C232 C233 110.5(7) . . ?
C228 C232 C234 114.0(7) . . ?
C233 C232 C234 110.2(6) . . ?
C240 C235 C236 117.1(7) . . ?
C240 C235 N22 121.8(7) . . ?
C236 C235 N22 121.1(6) . . ?
C237 C236 C235 119.3(7) . . ?
C237 C236 C241 117.6(7) . . ?
C235 C236 C241 122.9(7) . . ?
C238 C237 C236 122.0(7) . . ?
C237 C238 C239 118.8(8) . . ?
C238 C239 C240 121.6(7) . . ?
C239 C240 C235 121.1(7) . . ?
C239 C240 C244 118.7(7) . . ?
C235 C240 C244 120.2(7) . . ?
C236 C241 C242 110.5(6) . . ?
C236 C241 C243 114.4(7) . . ?
C242 C241 C243 109.2(6) . . ?
C240 C244 C245 112.5(7) . . ?
C240 C244 C246 110.7(7) . . ?
C245 C244 C246 108.1(6) . . ?
N23 C247 C252 121.3(7) . . ?
N23 C247 C248 122.8(7) . . ?
C252 C247 C248 115.9(8) . . ?
C249 C248 C247 120.1(8) . . ?
C249 C248 C253 120.0(8) . . ?
C247 C248 C253 119.9(7) . . ?
C250 C249 C248 123.0(8) . . ?
C251 C250 C249 118.2(8) . . ?
C250 C251 C252 121.9(8) . . ?
C251 C252 C247 120.8(8) . . ?
C251 C252 C256 117.0(8) . . ?
C247 C252 C256 122.2(7) . . ?
C248 C253 C255 110.0(7) . . ?
C248 C253 C254 113.5(7) . . ?
C255 C253 C254 110.6(6) . . ?
C257 C256 C252 112.4(7) . . ?
C257 C256 C258 110.4(6) . . ?
C252 C256 C258 111.0(6) . . ?
C305 C304 C303 118.4(11) . . ?
C304 C305 C306 120.5(15) . . ?
C301 C306 C305 117.8(18) . . ?
C301 C302 C303 114.9(16) . . ?
C302 C303 C304 120.3(11) . . ?
C311 C312 C313 117.7(12) . . ?
C314 C313 C312 122.9(16) . . ?
C313 C314 C315 116.6(16) . . ?
C316 C315 C314 120.7(15) . . ?
C311 C316 C315 121.6(13) . . ?
C316 C311 C312 120.0(12) . . ?
C316 C311 C317 123.1(13) . . ?
C312 C311 C317 116.5(12) . . ?
C306 C301 C302 128(2) . . ?
C306 C301 C307 118.6(19) . . ?
C302 C301 C307 113.3(15) . . ?
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
P22 O32 1.469(5) . ?
P22 O26 1.516(5) . ?
P22 O25 1.523(5) . ?
P22 O24 1.525(5) . ?
P21 O31 1.497(5) . ?
P21 O21 1.511(5) . ?
P21 O22 1.514(5) . ?
P21 O23 1.525(5) . ?
P23 O30 1.514(5) . ?
P23 O29 1.515(5) . ?
P23 O28 1.528(5) . ?
P23 O27 1.543(5) . ?
P1 O11 1.474(5) . ?
P1 O2 1.515(5) . ?
P1 O1 1.520(5) . ?
P1 O3 1.521(5) . ?
P2 O12 1.499(5) . ?
P2 O6 1.506(5) . ?
P2 O5 1.515(5) . ?
P2 O4 1.521(5) . ?
P3 O9 1.519(5) . ?
P3 O8 1.522(5) . ?
P3 O10 1.527(4) . ?
P3 O7 1.545(5) . ?
Al23 O32 1.782(5) . ?
Al23 N21 1.815(6) . ?
Al23 N22 1.817(6) . ?
Al23 O28 1.848(5) . ?
Al23 Al21 2.952(3) . ?
Al22 N23 1.851(6) . ?
Al22 N21 1.858(6) . ?
Al22 O30 1.890(5) . ?
Al22 C222 1.948(7) . ?
Al21 O31 1.759(5) . ?
Al21 N23 1.802(6) . ?
Al21 O29 1.819(5) . ?
Al21 N22 1.823(6) . ?
Al1 O11 1.788(5) . ?
Al1 N1 1.801(6) . ?
Al1 N3 1.812(6) . ?
Al1 O9 1.846(5) . ?
Al1 Al3 2.944(4) . ?
Al2 N2 1.844(6) . ?
Al2 N1 1.852(6) . ?
Al2 O10 1.885(5) . ?
Al2 C22 1.954(6) . ?
Al3 O12 1.761(5) . ?
Al3 N2 1.809(6) . ?
Al3 O8 1.817(5) . ?
Al3 N3 1.819(6) . ?
Si24 O24 1.696(5) . ?
Si24 C212 1.818(8) . ?
Si24 C211 1.832(8) . ?
Si24 C210 1.839(8) . ?
Si26 O26 1.705(5) . ?
Si26 C218 1.816(8) . ?
Si26 C217 1.827(8) . ?
Si26 C216 1.847(7) . ?
Si25 O25 1.668(6) . ?
Si25 C213 1.825(8) . ?
Si25 C214 1.833(9) . ?
Si25 C215 1.844(9) . ?
Si23 O23 1.698(5) . ?
Si23 C209 1.826(7) . ?
Si23 C207 1.828(7) . ?
Si23 C208 1.829(8) . ?
Si22 O22 1.698(5) . ?
Si22 C205 1.799(8) . ?
Si22 C206 1.833(7) . ?
Si22 C204 1.836(8) . ?
Si21 O21 1.687(5) . ?
Si21 C201 1.828(8) . ?
Si21 C203 1.830(7) . ?
Si21 C202 1.855(8) . ?
Si27 O27 1.657(5) . ?
Si27 C220 1.815(8) . ?
Si27 C221 1.823(7) . ?
Si27 C219 1.831(8) . ?
Si1 O1 1.686(5) . ?
Si1 C3 1.813(8) . ?
Si1 C2 1.822(9) . ?
Si1 C1 1.836(8) . ?
Si2 O2 1.682(6) . ?
Si2 C4 1.825(8) . ?
Si2 C5 1.827(8) . ?
Si2 C6 1.836(8) . ?
Si3 O3 1.696(5) . ?
Si3 C9 1.816(8) . ?
Si3 C8 1.818(7) . ?
Si3 C7 1.830(8) . ?
Si4 O4 1.687(5) . ?
Si4 C12 1.821(7) . ?
Si4 C11 1.837(7) . ?
Si4 C10 1.841(8) . ?
Si5 O5 1.687(5) . ?
Si5 C13 1.819(8) . ?
Si5 C15 1.831(8) . ?
Si5 C14 1.835(8) . ?
Si6 O6 1.684(6) . ?
Si6 C18 1.815(8) . ?
Si6 C16 1.832(7) . ?
Si6 C17 1.835(7) . ?
Si7 O7 1.645(5) . ?
Si7 C20 1.817(7) . ?
Si7 C21 1.831(7) . ?
Si7 C19 1.835(9) . ?
N3 C47 1.431(8) . ?
N2 C35 1.414(8) . ?
N21 C223 1.402(8) . ?
N23 C247 1.373(9) . ?
N22 C235 1.423(8) . ?
N1 C23 1.417(9) . ?
C23 C24 1.410(10) . ?
C23 C28 1.424(10) . ?
C24 C25 1.381(9) . ?
C24 C29 1.510(10) . ?
C25 C26 1.367(10) . ?
C26 C27 1.366(10) . ?
C27 C28 1.387(10) . ?
C28 C32 1.475(10) . ?
C29 C31 1.511(9) . ?
C29 C30 1.520(10) . ?
C32 C33 1.515(9) . ?
C32 C34 1.548(9) . ?
C35 C36 1.403(9) . ?
C35 C40 1.415(9) . ?
C36 C37 1.402(9) . ?
C36 C41 1.497(9) . ?
C37 C38 1.348(9) . ?
C38 C39 1.380(10) . ?
C39 C40 1.371(10) . ?
C40 C44 1.514(10) . ?
C41 C42 1.515(10) . ?
C41 C43 1.523(9) . ?
C44 C45 1.502(9) . ?
C44 C46 1.523(9) . ?
C47 C48 1.418(9) . ?
C47 C52 1.420(10) . ?
C48 C49 1.384(9) . ?
C48 C53 1.501(9) . ?
C49 C50 1.359(10) . ?
C50 C51 1.372(9) . ?
C51 C52 1.384(9) . ?
C52 C56 1.532(9) . ?
C53 C55 1.516(10) . ?
C53 C54 1.518(9) . ?
C56 C58 1.499(10) . ?
C56 C57 1.511(10) . ?
C223 C228 1.407(9) . ?
C223 C224 1.418(10) . ?
C224 C225 1.382(9) . ?
C224 C229 1.506(10) . ?
C225 C226 1.376(9) . ?
C226 C227 1.368(10) . ?
C227 C228 1.381(9) . ?
C228 C232 1.488(10) . ?
C229 C231 1.511(10) . ?
C229 C230 1.532(9) . ?
C232 C233 1.525(9) . ?
C232 C234 1.537(9) . ?
C235 C240 1.406(9) . ?
C235 C236 1.423(9) . ?
C236 C237 1.394(9) . ?
C236 C241 1.499(9) . ?
C237 C238 1.366(9) . ?
C238 C239 1.368(9) . ?
C239 C240 1.373(9) . ?
C240 C244 1.509(9) . ?
C241 C242 1.519(9) . ?
C241 C243 1.530(9) . ?
C244 C245 1.534(10) . ?
C244 C246 1.536(9) . ?
C247 C252 1.421(10) . ?
C247 C248 1.429(9) . ?
C248 C249 1.379(10) . ?
C248 C253 1.510(10) . ?
C249 C250 1.367(10) . ?
C250 C251 1.362(9) . ?
C251 C252 1.393(10) . ?
C252 C256 1.511(9) . ?
C253 C255 1.523(9) . ?
C253 C254 1.537(9) . ?
C256 C257 1.500(10) . ?
C256 C258 1.540(9) . ?
C304 C305 1.334(15) . ?
C304 C303 1.448(12) . ?
C305 C306 1.470(18) . ?
C306 C301 1.265(17) . ?
C307 C301 1.61(2) . ?
C302 C301 1.370(17) . ?
C302 C303 1.431(15) . ?
C312 C311 1.352(13) . ?
C312 C313 1.383(17) . ?
C313 C314 1.356(17) . ?
C314 C315 1.369(15) . ?
C315 C316 1.352(13) . ?
C316 C311 1.336(13) . ?
C317 C311 1.500(13) . ?
