#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:52:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179159 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312082.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_4312082
loop_
_publ_author_name
'Joseph M. Mahoney'
'Alicia M. Beatty'
'Bradley D. Smith'
_publ_section_title
;
 Selective Solid-Liquid Extraction of Lithium Halide Salts Using a Ditopic
 Macrobicyclic Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7617
_journal_page_last               7621
_journal_paper_doi               10.1021/ic049066b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42.68 H64.72 Br Li N4 O9.64'
_chemical_formula_weight         874.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.7876(9)
_cell_length_b                   25.7171(10)
_cell_length_c                   33.3343(13)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.46
_cell_volume                     18351.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75651
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7423
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.508(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2006
_refine_ls_number_reflns         31895
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.223
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1021P)²+40.9041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                23197
_reflns_number_total             31895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049066bsi20040714_104818.cif
_cod_data_source_block           1.LiBr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312082
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'
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
Br1 Br 0.45678(3) 0.10885(3) 0.97525(2) 0.0354(2) Uani 1 1 d . . .
O1W O 0.5070(3) 0.1511(2) 0.89446(17) 0.0385(14) Uani 1 1 d . . .
H1W H 0.5422 0.1352 0.8974 0.046 Uiso 1 1 d R . .
H2W H 0.4950 0.1429 0.9168 0.046 Uiso 1 1 d R . .
O2W O 0.0600(3) -0.0997(2) 0.93011(18) 0.0324(13) Uani 1 1 d . . .
H3W H 0.0725 -0.1114 0.9061 0.039 Uiso 1 1 d R . .
H4W H 0.0225 -0.1117 0.9275 0.039 Uiso 1 1 d R . .
O3W O 1.0088(3) 0.1515(2) 0.90252(16) 0.0332(13) Uani 1 1 d . . .
H5W H 0.9927 0.1385 0.9223 0.040 Uiso 1 1 d R . .
H6W H 1.0495 0.1406 0.9011 0.040 Uiso 1 1 d R . .
O4W O 0.0615(3) 0.4008(2) 0.9336(2) 0.0506(17) Uani 1 1 d . . .
H7W H 0.0225 0.3870 0.9308 0.061 Uiso 1 1 d R . .
H8W H 0.0748 0.3928 0.9121 0.061 Uiso 1 1 d R . .
O5W O -0.2886(7) 0.1041(6) 0.7363(4) 0.066(4) Uiso 0.40 1 d P . .
O31S O -0.0845(10) 0.5740(8) 0.5886(6) 0.167(7) Uiso 0.60 1 d P A 1
O32S O -0.1127(8) 0.5343(8) 0.6356(6) 0.122(6) Uiso 0.60 1 d P A 1
C31S C -0.1156(10) 0.5642(10) 0.6159(7) 0.098(6) Uiso 0.60 1 d P A 1
C32S C -0.1401(15) 0.6147(12) 0.6184(10) 0.181(12) Uiso 0.60 1 d P A 1
H32F H -0.1658 0.6155 0.6396 0.217 Uiso 0.60 1 calc PR A 1
H32G H -0.1659 0.6241 0.5921 0.217 Uiso 0.60 1 calc PR A 1
H32H H -0.1057 0.6396 0.6253 0.217 Uiso 0.60 1 calc PR A 1
C33S C -0.0883(10) 0.4862(8) 0.6240(6) 0.095(6) Uiso 0.60 1 d P A 1
H33P H -0.0452 0.4948 0.6209 0.114 Uiso 0.60 1 calc PR A 1
H33Q H -0.0839 0.4646 0.6489 0.114 Uiso 0.60 1 calc PR A 1
C34S C -0.1047(7) 0.4586(6) 0.5988(5) 0.064(4) Uiso 0.60 1 d P A 1
H34C H -0.0741 0.4304 0.5996 0.076 Uiso 0.60 1 calc PR A 1
H34D H -0.1092 0.4768 0.5726 0.076 Uiso 0.60 1 calc PR A 1
H34E H -0.1451 0.4440 0.6019 0.076 Uiso 0.60 1 calc PR A 1
O6W O -0.0871(6) 0.4340(5) 0.5790(4) 0.043(3) Uiso 0.40 1 d P B 2
O7W O -0.1129(11) 0.5288(11) 0.6113(8) 0.104(7) Uiso 0.40 1 d P C 3
C41S C -0.1435(8) 0.0408(6) 0.6480(5) 0.145(6) Uiso 1 1 d . . .
H41M H -0.1556 0.0164 0.6670 0.174 Uiso 1 1 d R . .
H41N H -0.1792 0.0609 0.6357 0.174 Uiso 1 1 d R . .
H41O H -0.1119 0.0635 0.6622 0.174 Uiso 1 1 d R . .
C42S C -0.1178(5) 0.0219(5) 0.6127(4) 0.083(3) Uiso 1 1 d . . .
C43S C -0.0828(4) -0.0591(4) 0.5830(3) 0.058(2) Uiso 1 1 d . . .
H43O H -0.0954 -0.0947 0.5782 0.069 Uiso 1 1 d R . .
H43P H -0.0889 -0.0414 0.5572 0.069 Uiso 1 1 d R . .
C44S C -0.0148(4) -0.0576(4) 0.6033(3) 0.071(3) Uiso 1 1 d . . .
H44A H 0.0107 -0.0737 0.5863 0.085 Uiso 1 1 d R . .
H44B H -0.0093 -0.0755 0.6290 0.085 Uiso 1 1 d R . .
H44C H -0.0027 -0.0219 0.6079 0.085 Uiso 1 1 d R . .
O41S O -0.1011(4) 0.0473(4) 0.5882(3) 0.113(3) Uiso 1 1 d . . .
O42S O -0.1173(5) -0.0324(4) 0.6100(3) 0.119(3) Uiso 1 1 d . . .
C51S C -0.3045(9) 0.2441(7) 0.7207(5) 0.077(5) Uiso 0.58 1 d P . .
C52S C -0.2695(9) 0.2164(8) 0.6881(6) 0.092(6) Uiso 0.58 1 d P . .
H52A H -0.2711 0.1786 0.6914 0.111 Uiso 0.58 1 calc PR . .
H52B H -0.2258 0.2278 0.6926 0.111 Uiso 0.58 1 calc PR . .
H52C H -0.2902 0.2259 0.6604 0.111 Uiso 0.58 1 calc PR . .
C53S C -0.3496(6) 0.3149(5) 0.7483(4) 0.031(3) Uiso 0.58 1 d P . .
H53A H -0.3457 0.2938 0.7735 0.038 Uiso 0.58 1 calc PR . .
H53B H -0.3343 0.3503 0.7564 0.038 Uiso 0.58 1 calc PR . .
C54S C -0.4082(7) 0.3178(6) 0.7316(4) 0.059(4) Uiso 0.58 1 d P . .
H54A H -0.4318 0.3322 0.7513 0.070 Uiso 0.58 1 calc PR . .
H54B H -0.4240 0.2830 0.7233 0.070 Uiso 0.58 1 calc PR . .
H54C H -0.4131 0.3405 0.7076 0.070 Uiso 0.58 1 calc PR . .
O51S O -0.3262(5) 0.2173(4) 0.7416(3) 0.058(3) Uiso 0.58 1 d P . .
O52S O -0.3067(5) 0.2908(4) 0.7206(3) 0.057(3) Uiso 0.58 1 d P . .
C61S C 0.1591(6) 0.2704(5) 0.7383(4) 0.034(3) Uiso 0.50 1 d P . .
C62S C 0.1719(9) 0.3182(7) 0.7534(5) 0.056(5) Uiso 0.50 1 d P . .
H62A H 0.1821 0.3166 0.7833 0.067 Uiso 0.50 1 calc PR . .
H62B H 0.1354 0.3407 0.7450 0.067 Uiso 0.50 1 calc PR . .
H62C H 0.2075 0.3325 0.7429 0.067 Uiso 0.50 1 calc PR . .
C63S C 0.1488(12) 0.2175(10) 0.6821(8) 0.105(8) Uiso 0.50 1 d P . .
H63A H 0.1182 0.1951 0.6924 0.126 Uiso 0.50 1 calc PR . .
H63B H 0.1293 0.2256 0.6535 0.126 Uiso 0.50 1 calc PR . .
C64S C 0.1923(11) 0.1855(9) 0.6779(7) 0.089(6) Uiso 0.50 1 d P . .
H64A H 0.1744 0.1564 0.6606 0.107 Uiso 0.50 1 calc PR . .
H64B H 0.2122 0.1723 0.7048 0.107 Uiso 0.50 1 calc PR . .
H64C H 0.2235 0.2033 0.6651 0.107 Uiso 0.50 1 calc PR . .
O61S O 0.1585(9) 0.2289(8) 0.7525(6) 0.125(6) Uiso 0.50 1 d P . .
O62S O 0.1440(7) 0.2655(6) 0.7026(4) 0.084(4) Uiso 0.50 1 d P . .
O1 O 0.4698(3) 0.2241(2) 0.8134(2) 0.0516(17) Uani 1 1 d . . .
N1 N 0.3603(4) 0.1730(3) 0.8120(2) 0.0454(19) Uani 1 1 d . . .
C1 C 0.3605(5) 0.2293(4) 0.8035(3) 0.056(3) Uani 1 1 d . . .
H1A H 0.3562 0.2483 0.8277 0.067 Uiso 1 1 d R . .
H1B H 0.3249 0.2368 0.7827 0.067 Uiso 1 1 d R . .
Li1 Li 0.4639(7) 0.1500(6) 0.8378(5) 0.044(4) Uani 1 1 d . . .
C1S C 0.0214(7) 0.1612(6) 0.6006(4) 0.129(5) Uiso 1 1 d . . .
H1SA H 0.0409 0.1571 0.5772 0.155 Uiso 1 1 d R . .
H1SB H -0.0232 0.1605 0.5921 0.155 Uiso 1 1 d R . .
H1SC H 0.0338 0.1939 0.6136 0.155 Uiso 1 1 d R . .
O1S O 0.0776(3) 0.0824(2) 0.62227(18) 0.0630(15) Uiso 1 1 d . . .
Br2 Br 0.11769(3) -0.13758(3) 0.85049(2) 0.0324(2) Uani 1 1 d . . .
N2 N 0.6337(4) 0.1036(3) 0.8984(3) 0.050(2) Uani 1 1 d . . .
O2 O 0.5528(3) 0.1506(3) 0.8203(2) 0.069(2) Uani 1 1 d . . .
C2 C 0.4199(7) 0.2469(5) 0.7880(3) 0.082(4) Uani 1 1 d . . .
H2A H 0.4191 0.2358 0.7604 0.099 Uiso 1 1 d R . .
H2B H 0.4233 0.2841 0.7890 0.099 Uiso 1 1 d R . .
Li2 Li 0.0957(6) -0.1043(5) 0.9875(4) 0.031(3) Uani 1 1 d . . .
C2S C 0.0440(4) 0.1181(4) 0.6300(3) 0.062(2) Uiso 1 1 d . . .
O2S O 0.0202(2) 0.1207(2) 0.66284(19) 0.0494(14) Uiso 1 1 d . . .
Br3 Br 0.95100(3) 0.11109(3) 0.981881(19) 0.0306(2) Uani 1 1 d . . .
O3 O 0.5225(3) 0.0341(2) 0.8690(2) 0.0485(16) Uani 1 1 d . . .
N3 N 0.3585(3) 0.2116(3) 0.9758(2) 0.0345(16) Uani 1 1 d . . .
H3 H 0.3843 0.1891 0.9761 0.041 Uiso 1 1 d R . .
C3 C 0.5266(6) 0.2326(5) 0.7981(3) 0.078(4) Uani 1 1 d . . .
H3A H 0.5371 0.2689 0.7994 0.094 Uiso 1 1 d R . .
H3B H 0.5190 0.2221 0.7700 0.094 Uiso 1 1 d R . .
Li3 Li 0.9680(7) 0.1498(6) 0.8474(4) 0.039(3) Uani 1 1 d . . .
C3S C 0.0357(4) 0.0823(3) 0.6922(2) 0.055(2) Uiso 1 1 d . . .
H3SA H 0.0804 0.0793 0.6989 0.066 Uiso 1 1 d R . .
H3SB H 0.0189 0.0494 0.6817 0.066 Uiso 1 1 d R . .
Br4 Br 0.11247(3) 0.35936(3) 0.85296(3) 0.0417(3) Uani 1 1 d . . .
Li4 Li 0.1031(8) 0.3989(6) 0.9887(6) 0.055(5) Uani 1 1 d . . .
N4 N 0.5810(3) 0.1583(3) 1.03950(18) 0.0306(14) Uani 1 1 d . . .
H4 H 0.5433 0.1510 1.0260 0.037 Uiso 1 1 d R . .
O4 O 0.4233(3) 0.0792(3) 0.8140(2) 0.077(2) Uani 1 1 d . . .
C4 C 0.5754(6) 0.2040(6) 0.8217(3) 0.096(5) Uani 1 1 d . . .
H4A H 0.6111 0.2060 0.8087 0.115 Uiso 1 1 d R . .
H4B H 0.5869 0.2178 0.8488 0.115 Uiso 1 1 d R . .
C4S C 0.0112(5) 0.0947(4) 0.7282(3) 0.067(2) Uiso 1 1 d . . .
H4SA H 0.0222 0.0685 0.7488 0.081 Uiso 1 1 d R . .
H4SB H 0.0284 0.1275 0.7384 0.081 Uiso 1 1 d R . .
H4SC H -0.0334 0.0974 0.7211 0.081 Uiso 1 1 d R . .
O5 O 0.3160(3) 0.2713(3) 1.0138(2) 0.065(2) Uani 1 1 d . . .
C5 C 0.5962(5) 0.1050(5) 0.8227(3) 0.071(4) Uani 1 1 d . . .
H5A H 0.6098 0.0991 0.7973 0.086 Uiso 1 1 d R . .
H5B H 0.5730 0.0751 0.8285 0.086 Uiso 1 1 d R . .
O6 O 0.6194(3) 0.1980(3) 1.10043(18) 0.0532(16) Uani 1 1 d . . .
C6 C 0.6503(5) 0.1113(5) 0.8569(3) 0.077(4) Uani 1 1 d . . .
H6A H 0.6829 0.0881 0.8525 0.093 Uiso 1 1 d R . .
H6B H 0.6653 0.1462 0.8554 0.093 Uiso 1 1 d R . .
C7 C 0.6291(5) 0.0476(3) 0.9074(3) 0.060(3) Uani 1 1 d . . .
H7A H 0.6556 0.0399 0.9331 0.072 Uiso 1 1 d R . .
H7B H 0.6432 0.0270 0.8869 0.072 Uiso 1 1 d R . .
C8 C 0.5633(6) 0.0324(4) 0.9096(3) 0.065(3) Uani 1 1 d . . .
H8A H 0.5626 -0.0022 0.9203 0.078 Uiso 1 1 d R . .
H8B H 0.5466 0.0556 0.9275 0.078 Uiso 1 1 d R . .
C9 C 0.4596(5) 0.0227(4) 0.8709(3) 0.051(3) Uani 1 1 d . . .
H9A H 0.4439 0.0464 0.8888 0.061 Uiso 1 1 d R . .
H9B H 0.4567 -0.0123 0.8805 0.061 Uiso 1 1 d R . .
C10 C 0.4266(5) 0.0267(4) 0.8285(4) 0.079(4) Uani 1 1 d . . .
H10A H 0.4467 0.0047 0.8116 0.095 Uiso 1 1 d R . .
H10B H 0.3844 0.0148 0.8262 0.095 Uiso 1 1 d R . .
C11 C 0.3715(5) 0.0879(5) 0.7811(4) 0.091(4) Uani 1 1 d . . .
H11A H 0.3360 0.0737 0.7906 0.109 Uiso 1 1 d R . .
H11B H 0.3762 0.0699 0.7567 0.109 Uiso 1 1 d R . .
C12 C 0.3605(7) 0.1414(4) 0.7742(3) 0.098(5) Uani 1 1 d . . .
H12A H 0.3937 0.1542 0.7616 0.118 Uiso 1 1 d R . .
H12B H 0.3219 0.1464 0.7553 0.118 Uiso 1 1 d R . .
C13 C 0.3068(5) 0.1560(4) 0.8297(3) 0.058(3) Uani 1 1 d . . .
H13A H 0.3134 0.1209 0.8393 0.070 Uiso 1 1 d R . .
H13B H 0.2698 0.1563 0.8088 0.070 Uiso 1 1 d R . .
C14 C 0.2988(4) 0.1917(4) 0.8652(3) 0.045(2) Uani 1 1 d . . .
C15 C 0.3286(4) 0.1866(3) 0.9044(3) 0.036(2) Uani 1 1 d . . .
H15A H 0.3592 0.1599 0.9101 0.044 Uiso 1 1 d R . .
C16 C 0.3188(3) 0.2181(3) 0.9358(3) 0.0340(19) Uani 1 1 d . . .
C17 C 0.2744(4) 0.2583(4) 0.9286(3) 0.046(2) Uani 1 1 d . . .
H17A H 0.2669 0.2806 0.9499 0.056 Uiso 1 1 d R . .
C18 C 0.2411(4) 0.2646(4) 0.8904(4) 0.054(3) Uani 1 1 d . . .
H18A H 0.2110 0.2917 0.8849 0.065 Uiso 1 1 d R . .
C19 C 0.2508(4) 0.2334(4) 0.8591(3) 0.050(2) Uani 1 1 d . . .
H19A H 0.2256 0.2378 0.8328 0.060 Uiso 1 1 d R . .
C20 C 0.3567(3) 0.2374(3) 1.0110(3) 0.0338(19) Uani 1 1 d . . .
C21 C 0.4046(4) 0.2222(3) 1.0458(3) 0.038(2) Uani 1 1 d . . .
C21S C 0.0125(5) 0.4205(4) 1.2220(3) 0.074(3) Uiso 1 1 d . . .
H21K H -0.0068 0.4142 1.2451 0.089 Uiso 1 1 d R . .
H21N H 0.0552 0.4307 1.2312 0.089 Uiso 1 1 d R . .
H21O H -0.0095 0.4477 1.2056 0.089 Uiso 1 1 d R . .
O21S O -0.0200(3) 0.3331(3) 1.2047(2) 0.083(2) Uiso 1 1 d . . .
C22 C 0.4643(4) 0.2096(3) 1.0417(2) 0.0301(17) Uani 1 1 d . . .
H22A H 0.4749 0.2090 1.0154 0.036 Uiso 1 1 d R . .
C22S C 0.0100(5) 0.3725(4) 1.1985(3) 0.075(3) Uiso 1 1 d . . .
O22S O 0.0388(4) 0.3760(4) 1.1666(3) 0.0764(16) Uiso 1 1 d . . .
C23 C 0.5087(5) 0.1970(3) 1.0762(2) 0.044(2) Uani 1 1 d . . .
C23S C 0.0393(5) 0.3274(4) 1.1416(3) 0.083(3) Uiso 1 1 d . . .
H23O H -0.0012 0.3155 1.1283 0.100 Uiso 1 1 d R . .
H23P H 0.0584 0.3010 1.1602 0.100 Uiso 1 1 d R . .
C24 C 0.4933(4) 0.1987(3) 1.1158(3) 0.044(2) Uani 1 1 d . . .
H24A H 0.5236 0.1900 1.1392 0.052 Uiso 1 1 d R . .
C24S C 0.0791(6) 0.3395(4) 1.1093(3) 0.092(3) Uiso 1 1 d . . .
H24B H 0.0845 0.3088 1.0939 0.110 Uiso 1 1 d R . .
H24C H 0.0593 0.3660 1.0911 0.110 Uiso 1 1 d R . .
H24D H 0.1191 0.3515 1.1232 0.110 Uiso 1 1 d R . .
C25 C 0.4335(4) 0.2109(3) 1.1201(3) 0.044(2) Uani 1 1 d . . .
C26 C 0.3895(4) 0.2235(3) 1.0860(3) 0.047(2) Uani 1 1 d . . .
H26A H 0.3488 0.2334 1.0893 0.056 Uiso 1 1 d R . .
C27 C 0.5761(4) 0.1845(3) 1.0735(3) 0.046(2) Uani 1 1 d . . .
C28 C 0.6390(4) 0.1452(3) 1.0271(3) 0.0305(19) Uani 1 1 d . . .
C29 C 0.6358(4) 0.1374(3) 0.9852(2) 0.0287(18) Uani 1 1 d . . .
H29A H 0.5972 0.1426 0.9670 0.034 Uiso 1 1 d R . .
C30 C 0.6882(4) 0.1246(3) 0.9704(3) 0.039(2) Uani 1 1 d . . .
C31 C 0.7443(4) 0.1185(3) 0.9964(3) 0.0366(18) Uani 1 1 d . . .
H31M H 0.7810 0.1088 0.9867 0.044 Uiso 1 1 d R . .
C32 C 0.7474(3) 0.1278(3) 1.0383(3) 0.0345(18) Uani 1 1 d . . .
H32D H 0.7865 0.1257 1.0564 0.041 Uiso 1 1 d R . .
C33 C 0.6945(4) 0.1401(3) 1.0531(3) 0.038(2) Uani 1 1 d . . .
H33O H 0.6965 0.1442 1.0817 0.046 Uiso 1 1 d R . .
C34 C 0.6899(4) 0.1227(4) 0.9241(3) 0.053(2) Uani 1 1 d . . .
H34A H 0.6939 0.1582 0.9160 0.063 Uiso 1 1 d R . .
H34B H 0.7263 0.1043 0.9195 0.063 Uiso 1 1 d R . .
C35 C 0.4141(5) 0.2124(3) 1.1622(3) 0.055(2) Uani 1 1 d . . .
C36 C 0.3566(6) 0.1805(4) 1.1617(3) 0.084(4) Uani 1 1 d . . .
H36A H 0.3664 0.1451 1.1563 0.101 Uiso 1 1 d R . .
H36B H 0.3430 0.1824 1.1875 0.101 Uiso 1 1 d R . .
H36C H 0.3240 0.1928 1.1405 0.101 Uiso 1 1 d R . .
C37 C 0.4026(5) 0.2708(3) 1.1718(3) 0.066(3) Uani 1 1 d . . .
H37A H 0.4405 0.2900 1.1724 0.079 Uiso 1 1 d R . .
H37B H 0.3705 0.2843 1.1506 0.079 Uiso 1 1 d R . .
H37C H 0.3895 0.2739 1.1976 0.079 Uiso 1 1 d R . .
C38 C 0.4648(5) 0.1914(4) 1.1959(3) 0.067(3) Uani 1 1 d . . .
H38A H 0.4725 0.1554 1.1909 0.081 Uiso 1 1 d R . .
H38B H 0.5024 0.2110 1.1962 0.081 Uiso 1 1 d R . .
H38C H 0.4518 0.1948 1.2217 0.081 Uiso 1 1 d R . .
O201 O 0.0065(3) -0.1108(2) 1.0024(2) 0.0430(16) Uani 1 1 d . . .
N201 N -0.0710(3) -0.1468(3) 0.9179(2) 0.0382(18) Uani 1 1 d . . .
C201 C -0.0889(5) -0.1415(3) 0.9583(3) 0.053(3) Uani 1 1 d . . .
H20A H -0.1207 -0.1672 0.9586 0.064 Uiso 1 1 d R . .
H20B H -0.1073 -0.1080 0.9609 0.064 Uiso 1 1 d R . .
N202 N 0.1928(3) -0.0801(2) 1.01942(19) 0.0293(15) Uani 1 1 d . . .
C202 C -0.0420(4) -0.1513(3) 0.9940(3) 0.047(2) Uani 1 1 d . . .
H20C H -0.0600 -0.1546 1.0181 0.057 Uiso 1 1 d R . .
H20D H -0.0217 -0.1836 0.9903 0.057 Uiso 1 1 d R . .
O202 O 0.0832(3) -0.0294(3) 1.0088(2) 0.0524(17) Uani 1 1 d . . .
O203 O 0.1382(3) -0.17344(19) 1.00753(16) 0.0332(12) Uani 1 1 d . . .
N203 N 0.0005(3) -0.0812(3) 0.7829(2) 0.0370(17) Uani 1 1 d . . .
H203 H 0.0300 -0.0922 0.8015 0.044 Uiso 1 1 d R . .
C203 C -0.0162(5) -0.0600(4) 1.0093(5) 0.109(6) Uani 1 1 d . . .
H20F H -0.0482 -0.0622 1.0255 0.131 Uiso 1 1 d R . .
H20G H -0.0358 -0.0497 0.9822 0.131 Uiso 1 1 d R . .
C204 C 0.0240(6) -0.0205(5) 1.0207(6) 0.144(8) Uani 1 1 d . . .
H20R H 0.0086 0.0130 1.0107 0.173 Uiso 1 1 d R . .
H20S H 0.0279 -0.0203 1.0498 0.173 Uiso 1 1 d R . .
O204 O 0.0379(2) -0.2175(2) 0.94769(18) 0.0380(14) Uani 1 1 d . . .
N204 N 0.2215(3) -0.0351(2) 0.86176(18) 0.0232(13) Uani 1 1 d . . .
H204 H 0.1907 -0.0577 0.8590 0.028 Uiso 1 1 d R . .
O205 O -0.0257(3) -0.0413(2) 0.72094(18) 0.0534(15) Uani 1 1 d . . .
C205 C 0.1336(5) -0.0068(3) 1.0387(3) 0.061(3) Uani 1 1 d . . .
H20I H 0.1298 -0.0156 1.0661 0.073 Uiso 1 1 d R . .
H20J H 0.1299 0.0303 1.0358 0.073 Uiso 1 1 d R . .
O206 O 0.2709(3) 0.0224(2) 0.82769(18) 0.0462(15) Uani 1 1 d . . .
C206 C 0.1932(4) -0.0239(3) 1.0302(3) 0.044(2) Uani 1 1 d . . .
H20K H 0.2040 -0.0035 1.0084 0.053 Uiso 1 1 d R . .
H20L H 0.2244 -0.0178 1.0542 0.053 Uiso 1 1 d R . .
C207 C 0.1852(4) -0.1120(3) 1.0546(2) 0.040(2) Uani 1 1 d . . .
H20M H 0.1488 -0.1011 1.0647 0.048 Uiso 1 1 d R . .
H20T H 0.2209 -0.1064 1.0758 0.048 Uiso 1 1 d R . .
C208 C 0.1816(4) -0.1697(2) 1.0449(2) 0.0319(18) Uani 1 1 d . . .
H20N H 0.2215 -0.1836 1.0424 0.038 Uiso 1 1 d R . .
H20O H 0.1660 -0.1886 1.0657 0.038 Uiso 1 1 d R . .
C209 C 0.1340(4) -0.2269(3) 0.9933(3) 0.039(2) Uani 1 1 d . . .
H20P H 0.1119 -0.2474 1.0101 0.046 Uiso 1 1 d R . .
H20Q H 0.1752 -0.2410 0.9952 0.046 Uiso 1 1 d R . .
C210 C 0.1009(4) -0.2295(4) 0.9504(3) 0.047(2) Uani 1 1 d . . .
H21A H 0.1195 -0.2047 0.9348 0.056 Uiso 1 1 d R . .
H21B H 0.1048 -0.2633 0.9391 0.056 Uiso 1 1 d R . .
C211 C 0.0046(4) -0.2173(3) 0.9068(3) 0.045(2) Uani 1 1 d . . .
H21C H 0.0064 -0.2510 0.8947 0.054 Uiso 1 1 d R . .
H21D H 0.0242 -0.1929 0.8914 0.054 Uiso 1 1 d R . .
C212 C -0.0601(4) -0.2005(3) 0.9064(3) 0.052(2) Uani 1 1 d . . .
H21E H -0.0822 -0.2046 0.8789 0.062 Uiso 1 1 d R . .
H21F H -0.0784 -0.2239 0.9233 0.062 Uiso 1 1 d R . .
C213 C -0.1236(3) -0.1221(3) 0.8886(3) 0.0338(18) Uani 1 1 d . . .
H21G H -0.1317 -0.0885 0.8989 0.041 Uiso 1 1 d R . .
H21H H -0.1598 -0.1433 0.8889 0.041 Uiso 1 1 d R . .
C214 C -0.1170(4) -0.1171(3) 0.8462(3) 0.042(2) Uani 1 1 d . . .
C215 C -0.0603(4) -0.1056(3) 0.8326(3) 0.036(2) Uani 1 1 d . . .
H21I H -0.0220 -0.1086 0.8515 0.044 Uiso 1 1 d R . .
C216 C -0.0572(3) -0.0937(3) 0.7930(2) 0.0325(18) Uani 1 1 d . . .
C217 C -0.1141(4) -0.0917(3) 0.7629(2) 0.045(2) Uani 1 1 d . . .
H21J H -0.1130 -0.0813 0.7357 0.054 Uiso 1 1 d R . .
C218 C -0.1693(4) -0.1037(4) 0.7746(3) 0.057(2) Uani 1 1 d . . .
H21L H -0.2072 -0.1028 0.7551 0.068 Uiso 1 1 d R . .
C219 C -0.1715(4) -0.1171(3) 0.8152(3) 0.043(2) Uani 1 1 d . . .
H21M H -0.2101 -0.1277 0.8219 0.052 Uiso 1 1 d R . .
C220 C 0.0119(4) -0.0552(3) 0.7509(3) 0.041(2) Uani 1 1 d . . .
C221 C 0.0804(4) -0.0431(3) 0.7528(2) 0.041(2) Uani 1 1 d . . .
C222 C 0.1207(4) -0.0310(3) 0.7896(2) 0.0331(18) Uani 1 1 d . . .
H22B H 0.1047 -0.0295 0.8142 0.040 Uiso 1 1 d R . .
C223 C 0.1841(4) -0.0221(3) 0.7897(2) 0.037(2) Uani 1 1 d . . .
C224 C 0.2068(4) -0.0220(3) 0.7534(2) 0.0366(18) Uani 1 1 d . . .
H22C H 0.2496 -0.0143 0.7541 0.044 Uiso 1 1 d R . .
C225 C 0.1677(4) -0.0338(3) 0.7150(2) 0.044(2) Uani 1 1 d . . .
C226 C 0.1049(4) -0.0438(3) 0.7158(2) 0.042(2) Uani 1 1 d . . .
H22D H 0.0773 -0.0525 0.6911 0.050 Uiso 1 1 d R . .
C227 C 0.2310(3) -0.0095(3) 0.8282(2) 0.0280(17) Uani 1 1 d . . .
C228 C 0.2538(4) -0.0296(3) 0.9021(2) 0.0272(17) Uani 1 1 d . . .
C229 C 0.2376(3) -0.0631(3) 0.9318(2) 0.0274(17) Uani 1 1 d . . .
H22E H 0.2062 -0.0887 0.9240 0.033 Uiso 1 1 d R . .
C230 C 0.2707(4) -0.0597(3) 0.9722(3) 0.037(2) Uani 1 1 d . . .
C231 C 0.3152(4) -0.0230(3) 0.9838(2) 0.0375(19) Uani 1 1 d . . .
H23A H 0.3345 -0.0189 1.0116 0.045 Uiso 1 1 d R . .
C232 C 0.3306(4) 0.0101(3) 0.9536(3) 0.038(2) Uani 1 1 d . . .
H23B H 0.3626 0.0353 0.9610 0.046 Uiso 1 1 d R . .
C233 C 0.3011(4) 0.0075(3) 0.9129(2) 0.0347(19) Uani 1 1 d . . .
H23C H 0.3127 0.0293 0.8925 0.042 Uiso 1 1 d R . .
C234 C 0.2512(4) -0.0940(3) 1.0041(2) 0.0363(19) Uani 1 1 d . . .
H23D H 0.2454 -0.1285 0.9931 0.044 Uiso 1 1 d R . .
H23E H 0.2852 -0.0949 1.0270 0.044 Uiso 1 1 d R . .
C235 C 0.1950(4) -0.0356(4) 0.6761(2) 0.055(2) Uani 1 1 d . . .
C236 C 0.2186(5) 0.0186(4) 0.6676(3) 0.073(3) Uani 1 1 d . . .
H23F H 0.1859 0.0442 0.6640 0.088 Uiso 1 1 d R . .
H23G H 0.2496 0.0275 0.6911 0.088 Uiso 1 1 d R . .
H23H H 0.2375 0.0177 0.6438 0.088 Uiso 1 1 d R . .
C237 C 0.1458(5) -0.0505(4) 0.6391(3) 0.069(3) Uani 1 1 d . . .
H23I H 0.1122 -0.0258 0.6363 0.082 Uiso 1 1 d R . .
H23J H 0.1636 -0.0502 0.6148 0.082 Uiso 1 1 d R . .
H23K H 0.1302 -0.0846 0.6432 0.082 Uiso 1 1 d R . .
C238 C 0.2474(5) -0.0766(5) 0.6801(3) 0.091(4) Uani 1 1 d . . .
H23L H 0.2324 -0.1109 0.6843 0.109 Uiso 1 1 d R . .
H23M H 0.2660 -0.0764 0.6562 0.109 Uiso 1 1 d R . .
H23N H 0.2780 -0.0666 0.7034 0.109 Uiso 1 1 d R . .
N301 N 1.1383(3) 0.1068(2) 0.9101(2) 0.0316(16) Uani 1 1 d . . .
O301 O 1.0574(3) 0.1468(2) 0.82912(18) 0.0384(14) Uani 1 1 d . . .
C301 C 1.1563(4) 0.1103(3) 0.8697(3) 0.040(2) Uani 1 1 d . . .
H30A H 1.1882 0.0853 0.8675 0.047 Uiso 1 1 d R . .
H30T H 1.1745 0.1441 0.8683 0.047 Uiso 1 1 d R . .
O302 O 0.9775(3) 0.2229(2) 0.81956(18) 0.0374(13) Uani 1 1 d . . .
N302 N 0.8666(3) 0.1746(2) 0.81766(19) 0.0300(15) Uani 1 1 d . . .
C302 C 1.1024(5) 0.1062(3) 0.8326(3) 0.040(2) Uani 1 1 d . . .
H30B H 1.1210 0.1051 0.8087 0.048 Uiso 1 1 d R . .
H30C H 1.0816 0.0737 0.8344 0.048 Uiso 1 1 d R . .
O303 O 0.9241(3) 0.0791(2) 0.82505(18) 0.0415(14) Uani 1 1 d . . .
N303 N 1.0718(3) 0.1647(3) 1.04795(19) 0.0313(15) Uani 1 1 d . . .
H303 H 1.0384 0.1584 1.0271 0.038 Uiso 1 1 d R . .
C303 C 1.0825(4) 0.1980(3) 0.8292(2) 0.0377(19) Uani 1 1 d . . .
H30E H 1.1208 0.1989 0.8189 0.045 Uiso 1 1 d R . .
H30F H 1.0902 0.2113 0.8565 0.045 Uiso 1 1 d R . .
O304 O 1.0295(3) 0.0363(2) 0.88010(18) 0.0392(14) Uani 1 1 d . . .
N304 N 0.8522(3) 0.2138(3) 0.97773(19) 0.0308(15) Uani 1 1 d . . .
H304 H 0.8811 0.1884 0.9758 0.037 Uiso 1 1 d R . .
C304 C 1.0340(4) 0.2299(3) 0.8040(2) 0.0365(19) Uani 1 1 d . . .
H30H H 1.0462 0.2657 0.8043 0.044 Uiso 1 1 d R . .
H30I H 1.0272 0.2175 0.7764 0.044 Uiso 1 1 d R . .
O305 O 1.1023(3) 0.1988(3) 1.11185(19) 0.0610(18) Uani 1 1 d . . .
C305 C 0.9279(4) 0.2480(4) 0.7952(3) 0.047(2) Uani 1 1 d . . .
H30J H 0.9266 0.2358 0.7679 0.057 Uiso 1 1 d R . .
H30K H 0.9325 0.2851 0.7955 0.057 Uiso 1 1 d R . .
O306 O 0.8026(3) 0.2723(2) 1.01318(18) 0.0476(15) Uani 1 1 d . . .
C306 C 0.8681(4) 0.2304(3) 0.8090(2) 0.0345(18) Uani 1 1 d . . .
H30L H 0.8649 0.2494 0.8333 0.041 Uiso 1 1 d R . .
H30M H 0.8324 0.2387 0.7884 0.041 Uiso 1 1 d R . .
C307 C 0.8705(4) 0.1439(3) 0.7799(3) 0.042(2) Uani 1 1 d . . .
H30N H 0.9049 0.1562 0.7682 0.051 Uiso 1 1 d R . .
H30O H 0.8328 0.1494 0.7603 0.051 Uiso 1 1 d R . .
C308 C 0.8778(5) 0.0867(4) 0.7893(3) 0.051(2) Uani 1 1 d . . .
H30P H 0.8391 0.0719 0.7937 0.061 Uiso 1 1 d R . .
H30Q H 0.8900 0.0693 0.7666 0.061 Uiso 1 1 d R . .
C309 C 0.9327(4) 0.0258(3) 0.8364(3) 0.041(2) Uani 1 1 d . . .
H30R H 0.9564 0.0086 0.8188 0.049 Uiso 1 1 d R . .
H30S H 0.8923 0.0096 0.8328 0.049 Uiso 1 1 d R . .
C310 C 0.9652(4) 0.0213(3) 0.8791(2) 0.0327(19) Uani 1 1 d . . .
H31A H 0.9467 0.0435 0.8967 0.039 Uiso 1 1 d R . .
H31B H 0.9633 -0.0140 0.8880 0.039 Uiso 1 1 d R . .
C311 C 1.0655(4) 0.0337(3) 0.9208(2) 0.0335(18) Uani 1 1 d . . .
H31C H 1.0649 -0.0013 0.9307 0.040 Uiso 1 1 d R . .
H31D H 1.0475 0.0559 0.9386 0.040 Uiso 1 1 d R . .
C312 C 1.1325(4) 0.0492(3) 0.9210(3) 0.0361(19) Uani 1 1 d . . .
H31E H 1.1573 0.0428 0.9475 0.043 Uiso 1 1 d R . .
H31F H 1.1489 0.0282 0.9016 0.043 Uiso 1 1 d R . .
C313 C 1.1917(4) 0.1274(4) 0.9393(3) 0.046(2) Uani 1 1 d . . .
H31G H 1.1981 0.1624 0.9309 0.055 Uiso 1 1 d R . .
H31L H 1.2286 0.1080 0.9372 0.055 Uiso 1 1 d R . .
C314 C 1.1870(4) 0.1299(3) 0.9846(3) 0.033(2) Uani 1 1 d . . .
C315 C 1.1312(4) 0.1418(2) 0.9969(3) 0.0282(19) Uani 1 1 d . . .
H31H H 1.0936 0.1457 0.9774 0.034 Uiso 1 1 d R . .
C316 C 1.1321(4) 0.1514(3) 1.0386(3) 0.039(2) Uani 1 1 d . . .
C317 C 1.1848(4) 0.1469(3) 1.0667(3) 0.050(2) Uani 1 1 d . . .
H31I H 1.1839 0.1508 1.0949 0.060 Uiso 1 1 d R . .
C318 C 1.2404(4) 0.1344(4) 1.0527(4) 0.059(3) Uani 1 1 d . . .
H31J H 1.2782 0.1326 1.0722 0.071 Uiso 1 1 d R . .
C319 C 1.2405(4) 0.1256(4) 1.0127(3) 0.054(3) Uani 1 1 d . . .
H31K H 1.2788 0.1172 1.0046 0.065 Uiso 1 1 d R . .
C320 C 1.0591(4) 0.1879(3) 1.0830(2) 0.041(2) Uani 1 1 d . . .
C321 C 0.9926(4) 0.2002(3) 1.0822(2) 0.0358(19) Uani 1 1 d . . .
C322 C 0.9520(4) 0.2131(3) 1.0468(2) 0.0305(17) Uani 1 1 d . . .
H32A H 0.9654 0.2142 1.0212 0.037 Uiso 1 1 d R . .
C323 C 0.8899(4) 0.2238(3) 1.0489(3) 0.0355(19) Uani 1 1 d . . .
C324 C 0.8699(4) 0.2200(3) 1.0858(3) 0.044(2) Uani 1 1 d . . .
H32B H 0.8276 0.2282 1.0867 0.052 Uiso 1 1 d R . .
C325 C 0.9090(4) 0.2053(4) 1.1207(3) 0.050(2) Uani 1 1 d . . .
C326 C 0.9727(5) 0.1968(3) 1.1201(3) 0.047(2) Uani 1 1 d . . .
H32C H 1.0016 0.1891 1.1444 0.056 Uiso 1 1 d R . .
C327 C 0.8462(4) 0.2390(3) 1.0125(2) 0.0333(18) Uani 1 1 d . . .
C328 C 0.8151(3) 0.2205(3) 0.9374(2) 0.0274(17) Uani 1 1 d . . .
C329 C 0.8276(4) 0.1883(3) 0.9071(2) 0.0267(17) Uani 1 1 d . . .
H32E H 0.8591 0.1626 0.9140 0.032 Uiso 1 1 d R . .
C330 C 0.7990(4) 0.1924(3) 0.8668(3) 0.0341(19) Uani 1 1 d . . .
C331 C 0.7501(4) 0.2316(3) 0.8583(3) 0.038(2) Uani 1 1 d . . .
H33A H 0.7269 0.2349 0.8314 0.045 Uiso 1 1 d R . .
C332 C 0.7364(4) 0.2641(3) 0.8886(3) 0.043(2) Uani 1 1 d . . .
H33B H 0.7036 0.2888 0.8828 0.052 Uiso 1 1 d R . .
C333 C 0.7688(4) 0.2582(3) 0.9287(3) 0.0355(19) Uani 1 1 d . . .
H33C H 0.7609 0.2815 0.9492 0.043 Uiso 1 1 d R . .
C334 C 0.8110(4) 0.1572(4) 0.8331(3) 0.042(2) Uani 1 1 d . . .
H33D H 0.8163 0.1221 0.8430 0.050 Uiso 1 1 d R . .
H33E H 0.7762 0.1576 0.8107 0.050 Uiso 1 1 d R . .
C335 C 0.8842(5) 0.1987(4) 1.1609(3) 0.060(3) Uani 1 1 d . . .
C336 C 0.8341(5) 0.1570(5) 1.1535(3) 0.093(4) Uani 1 1 d . . .
H33F H 0.8509 0.1241 1.1471 0.112 Uiso 1 1 d R . .
H33G H 0.8164 0.1535 1.1776 0.112 Uiso 1 1 d R . .
H33H H 0.8022 0.1677 1.1311 0.112 Uiso 1 1 d R . .
C337 C 0.9369(5) 0.1831(4) 1.1966(2) 0.061(3) Uani 1 1 d . . .
H33I H 0.9579 0.1526 1.1895 0.074 Uiso 1 1 d R . .
H33J H 0.9666 0.2107 1.2037 0.074 Uiso 1 1 d R . .
H33K H 0.9172 0.1755 1.2194 0.074 Uiso 1 1 d R . .
C338 C 0.8515(5) 0.2480(4) 1.1706(3) 0.075(3) Uani 1 1 d . . .
H33L H 0.8801 0.2767 1.1759 0.090 Uiso 1 1 d R . .
H33M H 0.8191 0.2560 1.1477 0.090 Uiso 1 1 d R . .
H33N H 0.8333 0.2417 1.1943 0.090 Uiso 1 1 d R . .
N401 N -0.0682(4) 0.3532(3) 0.9308(2) 0.0418(19) Uani 1 1 d . . .
O401 O 0.0173(3) 0.3957(2) 1.0087(2) 0.0505(17) Uani 1 1 d . . .
C401 C -0.0797(5) 0.3600(3) 0.9728(3) 0.051(3) Uani 1 1 d . . .
H40A H -0.1112 0.3350 0.9759 0.061 Uiso 1 1 d R . .
H40R H -0.0975 0.3938 0.9746 0.061 Uiso 1 1 d R . .
O402 O 0.0988(3) 0.4752(3) 1.0116(3) 0.074(2) Uani 1 1 d . . .
N402 N 0.2088(4) 0.4261(3) 1.0123(2) 0.0479(19) Uani 1 1 d . . .
C402 C -0.0299(5) 0.3555(3) 1.0068(4) 0.059(3) Uani 1 1 d . . .
H40B H -0.0461 0.3567 1.0317 0.070 Uiso 1 1 d R . .
H40C H -0.0109 0.3220 1.0052 0.070 Uiso 1 1 d R . .
C403 C -0.0039(4) 0.4447(4) 1.0134(5) 0.103(5) Uani 1 1 d . . .
H40D H -0.0379 0.4455 1.0281 0.124 Uiso 1 1 d R . .
H40E H -0.0201 0.4530 0.9854 0.124 Uiso 1 1 d R . .
O403 O 0.1503(3) 0.33199(19) 1.00858(19) 0.0394(14) Uani 1 1 d . . .
N403 N -0.0150(3) 0.4080(3) 0.7881(2) 0.0370(17) Uani 1 1 d . . .
H403 H 0.0208 0.4002 0.8050 0.044 Uiso 1 1 d R . .
O404 O 0.0439(3) 0.2851(2) 0.9563(2) 0.0481(16) Uani 1 1 d . . .
N404 N 0.2122(3) 0.4631(3) 0.8497(2) 0.0375(17) Uani 1 1 d . . .
H404 H 0.1869 0.4372 0.8518 0.045 Uiso 1 1 d R . .
C404 C 0.0415(5) 0.4841(4) 1.0254(4) 0.075(4) Uani 1 1 d . . .
H40H H 0.0277 0.5182 1.0160 0.090 Uiso 1 1 d R . .
H40I H 0.0469 0.4836 1.0546 0.090 Uiso 1 1 d R . .
O405 O -0.0518(3) 0.4430(3) 0.7250(2) 0.0578(17) Uani 1 1 d . . .
C405 C 0.1505(4) 0.4993(3) 1.0319(3) 0.052(2) Uani 1 1 d . . .
H40F H 0.1538 0.4958 1.0609 0.063 Uiso 1 1 d R . .
H40G H 0.1454 0.5355 1.0253 0.063 Uiso 1 1 d R . .
O406 O 0.2511(3) 0.5209(2) 0.80950(18) 0.0492(16) Uani 1 1 d . . .
C406 C 0.2081(4) 0.4824(3) 1.0204(3) 0.053(3) Uani 1 1 d . . .
H40K H 0.2145 0.5005 0.9963 0.064 Uiso 1 1 d R . .
H40L H 0.2426 0.4906 1.0420 0.064 Uiso 1 1 d R . .
C407 C 0.2050(4) 0.3967(3) 1.0494(3) 0.046(2) Uani 1 1 d . . .
H40J H 0.1704 0.4084 1.0612 0.055 Uiso 1 1 d R . .
H40M H 0.2426 0.4032 1.0688 0.055 Uiso 1 1 d R . .
C408 C 0.1996(4) 0.3387(3) 1.0418(3) 0.043(2) Uani 1 1 d . . .
H40N H 0.2379 0.3249 1.0360 0.051 Uiso 1 1 d R . .
H40O H 0.1900 0.3211 1.0652 0.051 Uiso 1 1 d R . .
C409 C 0.1433(4) 0.2766(3) 0.9973(3) 0.040(2) Uani 1 1 d . . .
H40P H 0.1222 0.2589 1.0162 0.048 Uiso 1 1 d R . .
H40Q H 0.1832 0.2604 0.9982 0.048 Uiso 1 1 d R . .
C410 C 0.1039(4) 0.2720(4) 0.9562(3) 0.049(2) Uani 1 1 d . . .
H41A H 0.1216 0.2948 0.9386 0.058 Uiso 1 1 d R . .
H41K H 0.1062 0.2372 0.9461 0.058 Uiso 1 1 d R . .
C411 C 0.0044(4) 0.2813(3) 0.9169(3) 0.043(2) Uani 1 1 d . . .
H41B H 0.0031 0.2461 0.9073 0.052 Uiso 1 1 d R . .
H41C H 0.0194 0.3032 0.8976 0.052 Uiso 1 1 d R . .
C412 C -0.0594(4) 0.2978(3) 0.9209(3) 0.044(2) Uani 1 1 d . . .
H41D H -0.0885 0.2904 0.8962 0.053 Uiso 1 1 d R . .
H41J H -0.0714 0.2772 0.9422 0.053 Uiso 1 1 d R . .
C413 C -0.1218(4) 0.3771(3) 0.9021(3) 0.041(2) Uani 1 1 d . . .
H41E H -0.1255 0.4126 0.9103 0.049 Uiso 1 1 d R . .
H41L H -0.1588 0.3592 0.9064 0.049 Uiso 1 1 d R . .
C414 C -0.1213(4) 0.3762(3) 0.8590(3) 0.036(2) Uani 1 1 d . . .
C415 C -0.0675(4) 0.3892(3) 0.8426(3) 0.041(2) Uani 1 1 d . . .
H41F H -0.0285 0.3917 0.8608 0.049 Uiso 1 1 d R . .
C416 C -0.0696(4) 0.3951(3) 0.8016(3) 0.035(2) Uani 1 1 d . . .
C417 C -0.1280(4) 0.3868(3) 0.7737(3) 0.043(2) Uani 1 1 d . . .
H41G H -0.1313 0.3919 0.7451 0.052 Uiso 1 1 d R . .
C418 C -0.1803(5) 0.3726(4) 0.7891(4) 0.060(3) Uani 1 1 d . . .
H41H H -0.2182 0.3647 0.7710 0.071 Uiso 1 1 d R . .
C419 C -0.1776(4) 0.3686(3) 0.8295(3) 0.048(2) Uani 1 1 d . . .
H41I H -0.2146 0.3600 0.8393 0.057 Uiso 1 1 d R . .
C420 C -0.0085(4) 0.4332(3) 0.7528(3) 0.038(2) Uani 1 1 d . . .
C421 C 0.0571(3) 0.4466(3) 0.7498(3) 0.037(2) Uani 1 1 d . . .
C422 C 0.1012(4) 0.4596(3) 0.7835(3) 0.038(2) Uani 1 1 d . . .
H42A H 0.0904 0.4600 0.8098 0.046 Uiso 1 1 d R . .
C423 C 0.1621(4) 0.4735(3) 0.7787(2) 0.0349(19) Uani 1 1 d . . .
C424 C 0.1755(4) 0.4736(3) 0.7398(3) 0.047(2) Uani 1 1 d . . .
H42C H 0.2163 0.4843 0.7370 0.057 Uiso 1 1 d R . .
C425 C 0.1329(4) 0.4602(3) 0.7046(2) 0.045(2) Uani 1 1 d . . .
C426 C 0.0730(4) 0.4465(3) 0.7118(3) 0.046(2) Uani 1 1 d . . .
H42D H 0.0416 0.4381 0.6889 0.055 Uiso 1 1 d R . .
C427 C 0.2124(5) 0.4882(3) 0.8140(3) 0.048(3) Uani 1 1 d . . .
C428 C 0.2489(4) 0.4718(3) 0.8864(3) 0.0341(19) Uani 1 1 d . . .
C429 C 0.2395(4) 0.4394(3) 0.9198(3) 0.036(2) Uani 1 1 d . . .
H42E H 0.2094 0.4123 0.9153 0.044 Uiso 1 1 d R . .
C430 C 0.2766(4) 0.4465(3) 0.9594(3) 0.0323(19) Uani 1 1 d . . .
C431 C 0.3197(4) 0.4850(3) 0.9662(3) 0.050(3) Uani 1 1 d . . .
H43A H 0.3420 0.4908 0.9931 0.060 Uiso 1 1 d R . .
C432 C 0.3298(4) 0.5157(3) 0.9345(3) 0.044(2) Uani 1 1 d . . .
H43B H 0.3606 0.5422 0.9397 0.053 Uiso 1 1 d R . .
C433 C 0.2950(4) 0.5094(3) 0.8949(3) 0.036(2) Uani 1 1 d . . .
H43C H 0.3040 0.5305 0.8733 0.044 Uiso 1 1 d R . .
C434 C 0.2646(4) 0.4118(3) 0.9944(3) 0.041(2) Uani 1 1 d . . .
H43D H 0.2588 0.3767 0.9845 0.049 Uiso 1 1 d R . .
H43E H 0.3014 0.4125 1.0154 0.049 Uiso 1 1 d R . .
C435 C 0.1490(4) 0.4636(3) 0.6618(3) 0.057(2) Uani 1 1 d . . .
C436 C 0.1618(7) 0.5200(4) 0.6528(3) 0.118(6) Uani 1 1 d . . .
H43F H 0.1934 0.5341 0.6740 0.142 Uiso 1 1 d R . .
H43G H 0.1755 0.5222 0.6271 0.142 Uiso 1 1 d R . .
H43H H 0.1238 0.5395 0.6514 0.142 Uiso 1 1 d R . .
C437 C 0.0977(5) 0.4405(4) 0.6286(3) 0.073(3) Uani 1 1 d . . .
H43I H 0.1101 0.4439 0.6026 0.087 Uiso 1 1 d R . .
H43J H 0.0925 0.4044 0.6345 0.087 Uiso 1 1 d R . .
H43K H 0.0589 0.4584 0.6280 0.087 Uiso 1 1 d R . .
C438 C 0.2104(5) 0.4325(6) 0.6625(3) 0.100(4) Uani 1 1 d . . .
H43L H 0.2447 0.4449 0.6826 0.120 Uiso 1 1 d R . .
H43M H 0.2020 0.3969 0.6680 0.120 Uiso 1 1 d R . .
H43N H 0.2210 0.4353 0.6358 0.120 Uiso 1 1 d 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'
Li Li -0.0003 0.0001 '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'
Br Br -0.2901 2.4595 '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
C31S O32S C33S 118(3) . . ?
O32S C31S O31S 130(3) . . ?
O32S C31S C32S 130(3) . . ?
O31S C31S C32S 97(2) . . ?
C34S C33S O32S 133(2) . . ?
O41S C42S O42S 120.8(12) . . ?
O41S C42S C41S 126.3(13) . . ?
O42S C42S C41S 112.8(11) . . ?
O42S C43S C44S 106.8(8) . . ?
C42S O42S C43S 121.6(10) . . ?
O51S C51S O52S 125.7(18) . . ?
O51S C51S C52S 116.5(17) . . ?
O52S C51S C52S 117.7(16) . . ?
C54S C53S O52S 114.9(11) . . ?
C51S O52S C53S 115.0(12) . . ?
O61S C61S O62S 106.6(16) . . ?
O61S C61S C62S 135.0(17) . . ?
O62S C61S C62S 118.5(15) . . ?
C64S C63S O62S 137(3) . . ?
C61S O62S C63S 123.1(17) . . ?
C2 O1 C3 110.4(8) . . ?
C2 O1 Li1 122.0(8) . . ?
C3 O1 Li1 113.4(8) . . ?
C13 N1 C1 113.7(8) . . ?
C13 N1 C12 107.5(9) . . ?
C1 N1 C12 111.7(8) . . ?
C13 N1 Li1 124.2(7) . . ?
C1 N1 Li1 106.3(7) . . ?
C12 N1 Li1 91.1(7) . . ?
N1 C1 C2 112.6(9) . . ?
O1W Li1 O1 108.2(7) . . ?
O1W Li1 O4 118.0(9) . . ?
O1 Li1 O4 133.8(9) . . ?
O1W Li1 O2 88.1(6) . . ?
O1 Li1 O2 76.2(6) . . ?
O4 Li1 O2 104.0(7) . . ?
O1W Li1 N1 127.8(7) . . ?
O1 Li1 N1 75.5(6) . . ?
O4 Li1 N1 76.8(5) . . ?
O2 Li1 N1 139.8(9) . . ?
C34 N2 C7 107.1(8) . . ?
C34 N2 C6 100.3(8) . . ?
C7 N2 C6 110.7(8) . . ?
C4 O2 C5 122.0(9) . . ?
C4 O2 Li1 108.5(8) . . ?
C5 O2 Li1 125.3(8) . . ?
O1 C2 C1 106.3(8) . . ?
O2W Li2 O203 116.7(6) . . ?
O2W Li2 O202 103.0(6) . . ?
O203 Li2 O202 140.0(8) . . ?
O2W Li2 O201 91.0(6) . . ?
O203 Li2 O201 103.6(6) . . ?
O202 Li2 O201 78.9(5) . . ?
O2W Li2 N202 128.1(7) . . ?
O203 Li2 N202 76.2(5) . . ?
O202 Li2 N202 76.0(5) . . ?
O201 Li2 N202 137.2(7) . . ?
O2W Li2 C207 157.8(7) . . ?
O203 Li2 C207 56.9(4) . . ?
O202 Li2 C207 84.6(5) . . ?
O201 Li2 C207 111.0(6) . . ?
N202 Li2 C207 33.0(3) . . ?
O1S C2S O2S 124.1(8) . . ?
O1S C2S C1S 123.3(9) . . ?
O2S C2S C1S 112.4(9) . . ?
C2S O2S C3S 118.5(7) . . ?
C9 O3 C8 112.1(8) . . ?
C20 N3 C16 128.9(7) . . ?
C4 C3 O1 109.4(8) . . ?
O3W Li3 O303 117.4(8) . . ?
O3W Li3 O302 109.8(7) . . ?
O303 Li3 O302 132.8(7) . . ?
O3W Li3 O301 89.3(6) . . ?
O303 Li3 O301 104.1(6) . . ?
O302 Li3 O301 75.0(5) . . ?
O3W Li3 N302 130.2(8) . . ?
O303 Li3 N302 75.9(5) . . ?
O302 Li3 N302 74.6(5) . . ?
O301 Li3 N302 136.5(8) . . ?
O2S C3S C4S 110.6(7) . . ?
O4W Li4 O403 117.2(8) . . ?
O4W Li4 O401 90.9(8) . . ?
O403 Li4 O401 106.7(9) . . ?
O4W Li4 O402 106.3(8) . . ?
O403 Li4 O402 135.8(10) . . ?
O401 Li4 O402 79.6(6) . . ?
O4W Li4 N402 124.7(10) . . ?
O403 Li4 N402 75.3(6) . . ?
O401 Li4 N402 139.9(9) . . ?
O402 Li4 N402 73.4(6) . . ?
O4W Li4 C407 154.6(10) . . ?
O403 Li4 C407 56.7(5) . . ?
O401 Li4 C407 114.6(8) . . ?
O402 Li4 C407 80.5(6) . . ?
N402 Li4 C407 32.6(3) . . ?
C27 N4 C28 125.0(7) . . ?
C10 O4 C11 112.8(9) . . ?
C10 O4 Li1 134.0(8) . . ?
C11 O4 Li1 111.5(8) . . ?
C3 C4 O2 105.1(8) . . ?
C6 C5 O2 110.9(10) . . ?
C5 C6 N2 113.5(9) . . ?
N2 C7 C8 111.4(8) . . ?
O3 C8 C7 111.4(8) . . ?
O3 C9 C10 104.4(8) . . ?
O4 C10 C9 112.2(8) . . ?
C12 C11 O4 111.3(10) . . ?
C11 C12 N1 114.8(9) . . ?
N1 C13 C14 110.1(7) . . ?
C15 C14 C19 113.7(9) . . ?
C15 C14 C13 125.8(8) . . ?
C19 C14 C13 120.3(8) . . ?
C14 C15 C16 124.4(9) . . ?
C15 C16 C17 120.3(9) . . ?
C15 C16 N3 118.6(7) . . ?
C17 C16 N3 120.9(8) . . ?
C18 C17 C16 118.7(10) . . ?
C17 C18 C19 121.1(9) . . ?
C18 C19 C14 121.7(9) . . ?
O5 C20 N3 122.4(8) . . ?
O5 C20 C21 122.4(8) . . ?
N3 C20 C21 115.2(7) . . ?
C22 C21 C26 118.9(8) . . ?
C22 C21 C20 122.3(7) . . ?
C26 C21 C20 118.7(8) . . ?
C21 C22 C23 119.9(8) . . ?
O21S C22S O22S 121.7(10) . . ?
O21S C22S C21S 124.7(10) . . ?
O22S C22S C21S 113.3(10) . . ?
C22S O22S C23S 116.1(9) . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 C27 122.1(7) . . ?
C24 C23 C27 117.2(8) . . ?
O22S C23S C24S 106.6(9) . . ?
C25 C24 C23 119.7(9) . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 C35 121.8(9) . . ?
C26 C25 C35 118.7(8) . . ?
C25 C26 C21 121.2(8) . . ?
O6 C27 N4 126.1(8) . . ?
O6 C27 C23 121.3(8) . . ?
N4 C27 C23 112.7(8) . . ?
C33 C28 C29 119.9(7) . . ?
C33 C28 N4 124.2(8) . . ?
C29 C28 N4 115.8(7) . . ?
C30 C29 C28 120.3(8) . . ?
C29 C30 C31 120.5(8) . . ?
C29 C30 C34 122.9(8) . . ?
C31 C30 C34 116.2(7) . . ?
C30 C31 C32 118.7(7) . . ?
C33 C32 C31 120.6(7) . . ?
C28 C33 C32 120.0(8) . . ?
N2 C34 C30 115.3(8) . . ?
C36 C35 C38 107.8(8) . . ?
C36 C35 C25 110.3(8) . . ?
C38 C35 C25 112.3(8) . . ?
C36 C35 C37 111.3(8) . . ?
C38 C35 C37 108.3(8) . . ?
C25 C35 C37 106.9(7) . . ?
C203 O201 C202 114.7(7) . . ?
C203 O201 Li2 109.2(6) . . ?
C202 O201 Li2 132.4(6) . . ?
C212 N201 C201 114.0(7) . . ?
C212 N201 C213 111.7(7) . . ?
C201 N201 C213 104.7(7) . . ?
C202 C201 N201 118.1(9) . . ?
C207 N202 C206 110.3(6) . . ?
C207 N202 C234 111.6(6) . . ?
C206 N202 C234 110.1(6) . . ?
C207 N202 Li2 89.3(6) . . ?
C206 N202 Li2 110.1(6) . . ?
C234 N202 Li2 123.5(6) . . ?
C201 C202 O201 114.0(7) . . ?
C204 O202 C205 110.4(10) . . ?
C204 O202 Li2 114.9(8) . . ?
C205 O202 Li2 118.0(6) . . ?
C208 O203 C209 110.0(5) . . ?
C208 O203 Li2 114.3(6) . . ?
C209 O203 Li2 135.7(7) . . ?
C220 N203 C216 128.6(7) . . ?
C204 C203 O201 120.5(10) . . ?
C203 C204 O202 111.8(11) . . ?
C210 O204 C211 112.6(7) . . ?
C227 N204 C228 128.3(6) . . ?
C206 C205 O202 109.4(7) . . ?
C205 C206 N202 112.1(8) . . ?
N202 C207 C208 112.6(6) . . ?
N202 C207 Li2 57.7(5) . . ?
C208 C207 Li2 83.9(5) . . ?
O203 C208 C207 104.7(6) . . ?
O203 C209 C210 110.4(7) . . ?
O204 C210 C209 110.5(8) . . ?
O204 C211 C212 109.0(7) . . ?
N201 C212 C211 118.4(8) . . ?
C214 C213 N201 117.9(7) . . ?
C219 C214 C215 115.2(9) . . ?
C219 C214 C213 119.1(8) . . ?
C215 C214 C213 125.2(8) . . ?
C216 C215 C214 123.6(9) . . ?
C215 C216 N203 119.4(7) . . ?
C215 C216 C217 119.3(7) . . ?
N203 C216 C217 121.2(7) . . ?
C218 C217 C216 118.8(8) . . ?
C217 C218 C219 121.3(9) . . ?
C218 C219 C214 121.8(8) . . ?
O205 C220 N203 127.6(8) . . ?
O205 C220 C221 118.6(8) . . ?
N203 C220 C221 113.8(7) . . ?
C222 C221 C226 118.8(8) . . ?
C222 C221 C220 122.1(7) . . ?
C226 C221 C220 119.1(8) . . ?
C223 C222 C221 119.7(7) . . ?
C224 C223 C222 120.6(8) . . ?
C224 C223 C227 116.3(7) . . ?
C222 C223 C227 123.1(7) . . ?
C223 C224 C225 121.9(7) . . ?
C226 C225 C224 116.4(7) . . ?
C226 C225 C235 123.4(8) . . ?
C224 C225 C235 120.3(8) . . ?
C225 C226 C221 122.6(8) . . ?
O206 C227 N204 124.8(7) . . ?
O206 C227 C223 120.6(7) . . ?
N204 C227 C223 114.5(6) . . ?
C233 C228 N204 121.9(7) . . ?
C233 C228 C229 120.4(7) . . ?
N204 C228 C229 117.8(6) . . ?
C230 C229 C228 118.9(7) . . ?
C231 C230 C229 121.9(8) . . ?
C231 C230 C234 119.2(7) . . ?
C229 C230 C234 118.5(7) . . ?
C230 C231 C232 118.1(8) . . ?
C233 C232 C231 122.7(7) . . ?
C232 C233 C228 117.9(7) . . ?
N202 C234 C230 118.0(7) . . ?
C225 C235 C237 111.6(8) . . ?
C225 C235 C236 109.1(7) . . ?
C237 C235 C236 106.7(7) . . ?
C225 C235 C238 110.4(6) . . ?
C237 C235 C238 107.3(8) . . ?
C236 C235 C238 111.7(9) . . ?
C313 N301 C301 105.7(7) . . ?
C313 N301 C312 106.3(7) . . ?
C301 N301 C312 108.7(6) . . ?
C303 O301 C302 114.8(7) . . ?
C303 O301 Li3 109.5(6) . . ?
C302 O301 Li3 130.6(7) . . ?
N301 C301 C302 115.8(7) . . ?
C305 O302 C304 111.1(6) . . ?
C305 O302 Li3 122.6(6) . . ?
C304 O302 Li3 115.4(6) . . ?
C306 N302 C334 114.6(7) . . ?
C306 N302 C307 110.0(6) . . ?
C334 N302 C307 108.1(7) . . ?
C306 N302 Li3 107.3(6) . . ?
C334 N302 Li3 123.0(6) . . ?
C307 N302 Li3 90.9(6) . . ?
O301 C302 C301 115.2(7) . . ?
C309 O303 C308 113.0(7) . . ?
C309 O303 Li3 134.7(7) . . ?
C308 O303 Li3 112.3(7) . . ?
C320 N303 C316 128.0(7) . . ?
O301 C303 C304 106.2(6) . . ?
C311 O304 C310 111.5(6) . . ?
C327 N304 C328 127.8(7) . . ?
O302 C304 C303 107.4(5) . . ?
O302 C305 C306 107.7(7) . . ?
N302 C306 C305 113.5(7) . . ?
N302 C307 C308 111.0(7) . . ?
O303 C308 C307 109.8(7) . . ?
O303 C309 C310 110.3(7) . . ?
O304 C310 C309 107.0(7) . . ?
O304 C311 C312 110.4(7) . . ?
C311 C312 N301 112.1(6) . . ?
N301 C313 C314 118.5(8) . . ?
C319 C314 C315 120.1(9) . . ?
C319 C314 C313 118.1(8) . . ?
C315 C314 C313 121.5(8) . . ?
C314 C315 C316 118.5(8) . . ?
C317 C316 C315 121.7(9) . . ?
C317 C316 N303 124.3(8) . . ?
C315 C316 N303 114.0(7) . . ?
C316 C317 C318 117.6(9) . . ?
C319 C318 C317 121.3(9) . . ?
C318 C319 C314 120.7(9) . . ?
O305 C320 N303 120.5(8) . . ?
O305 C320 C321 124.2(8) . . ?
N303 C320 C321 115.2(7) . . ?
C322 C321 C326 121.8(8) . . ?
C322 C321 C320 122.4(7) . . ?
C326 C321 C320 115.7(8) . . ?
C321 C322 C323 118.5(7) . . ?
C324 C323 C322 120.0(8) . . ?
C324 C323 C327 119.8(8) . . ?
C322 C323 C327 120.2(7) . . ?
C325 C324 C323 121.9(9) . . ?
C324 C325 C326 119.4(8) . . ?
C324 C325 C335 120.4(9) . . ?
C326 C325 C335 120.1(9) . . ?
C321 C326 C325 118.1(9) . . ?
O306 C327 N304 121.6(7) . . ?
O306 C327 C323 122.7(7) . . ?
N304 C327 C323 115.7(7) . . ?
C329 C328 C333 120.1(8) . . ?
C329 C328 N304 117.4(7) . . ?
C333 C328 N304 122.5(7) . . ?
C328 C329 C330 123.9(8) . . ?
C329 C330 C331 115.0(7) . . ?
C329 C330 C334 125.0(8) . . ?
C331 C330 C334 119.8(8) . . ?
C332 C331 C330 121.8(8) . . ?
C331 C332 C333 119.4(8) . . ?
C328 C333 C332 119.6(8) . . ?
N302 C334 C330 110.3(7) . . ?
C336 C335 C338 105.9(9) . . ?
C336 C335 C325 107.0(7) . . ?
C338 C335 C325 110.3(8) . . ?
C336 C335 C337 110.6(8) . . ?
C338 C335 C337 111.4(7) . . ?
C325 C335 C337 111.4(8) . . ?
C401 N401 C412 112.1(7) . . ?
C401 N401 C413 107.9(8) . . ?
C412 N401 C413 111.7(7) . . ?
C403 O401 C402 114.3(7) . . ?
C403 O401 Li4 110.0(7) . . ?
C402 O401 Li4 132.7(7) . . ?
C402 C401 N401 120.5(10) . . ?
C405 O402 C404 117.7(8) . . ?
C405 O402 Li4 121.0(8) . . ?
C404 O402 Li4 111.4(8) . . ?
C407 N402 C406 110.4(7) . . ?
C407 N402 C434 112.7(7) . . ?
C406 N402 C434 110.6(7) . . ?
C407 N402 Li4 85.7(7) . . ?
C406 N402 Li4 107.9(6) . . ?
C434 N402 Li4 126.9(7) . . ?
C401 C402 O401 114.1(8) . . ?
O401 C403 C404 117.3(9) . . ?
C408 O403 C409 110.4(6) . . ?
C408 O403 Li4 114.5(6) . . ?
C409 O403 Li4 135.0(7) . . ?
C420 N403 C416 128.5(7) . . ?
C410 O404 C411 113.3(7) . . ?
C427 N404 C428 128.2(8) . . ?
C403 C404 O402 113.7(9) . . ?
O402 C405 C406 114.5(8) . . ?
C405 C406 N402 112.5(7) . . ?
N402 C407 C408 112.4(7) . . ?
N402 C407 Li4 61.7(6) . . ?
C408 C407 Li4 82.4(6) . . ?
O403 C408 C407 106.2(6) . . ?
O403 C409 C410 109.2(7) . . ?
O404 C410 C409 111.8(8) . . ?
O404 C411 C412 108.2(7) . . ?
C411 C412 N401 117.3(7) . . ?
C414 C413 N401 118.8(7) . . ?
C415 C414 C413 122.7(8) . . ?
C415 C414 C419 115.4(9) . . ?
C413 C414 C419 121.4(8) . . ?
C416 C415 C414 122.3(9) . . ?
C415 C416 N403 118.7(8) . . ?
C415 C416 C417 119.2(8) . . ?
N403 C416 C417 122.1(8) . . ?
C418 C417 C416 119.2(9) . . ?
C419 C418 C417 120.6(9) . . ?
C418 C419 C414 123.3(9) . . ?
O405 C420 N403 124.1(7) . . ?
O405 C420 C421 121.1(8) . . ?
N403 C420 C421 114.8(7) . . ?
C422 C421 C426 119.7(8) . . ?
C422 C421 C420 122.3(8) . . ?
C426 C421 C420 118.0(8) . . ?
C421 C422 C423 119.7(8) . . ?
C424 C423 C422 118.5(8) . . ?
C424 C423 C427 119.0(7) . . ?
C422 C423 C427 122.6(7) . . ?
C423 C424 C425 124.3(8) . . ?
C424 C425 C426 114.1(8) . . ?
C424 C425 C435 122.3(8) . . ?
C426 C425 C435 123.4(8) . . ?
C421 C426 C425 123.7(8) . . ?
O406 C427 N404 123.6(9) . . ?
O406 C427 C423 119.8(8) . . ?
N404 C427 C423 116.6(8) . . ?
N404 C428 C433 125.8(8) . . ?
N404 C428 C429 117.5(7) . . ?
C433 C428 C429 116.7(8) . . ?
C430 C429 C428 120.4(7) . . ?
C431 C430 C429 120.3(8) . . ?
C431 C430 C434 120.8(8) . . ?
C429 C430 C434 118.9(7) . . ?
C430 C431 C432 120.0(9) . . ?
C431 C432 C433 121.4(8) . . ?
C428 C433 C432 121.2(7) . . ?
N402 C434 C430 115.2(7) . . ?
C436 C435 C425 108.7(7) . . ?
C436 C435 C437 111.2(9) . . ?
C425 C435 C437 112.6(8) . . ?
C436 C435 C438 107.8(10) . . ?
C425 C435 C438 107.7(8) . . ?
C437 C435 C438 108.6(8) . . ?
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
O1W Li1 1.947(17) . ?
O2W Li2 1.931(15) . ?
O3W Li3 1.888(15) . ?
O4W Li4 1.89(2) . ?
O31S C31S 1.26(3) . ?
O32S C31S 1.00(3) . ?
O32S C33S 1.43(3) . ?
C31S C32S 1.41(3) . ?
C33S C34S 1.11(2) . ?
C41S C42S 1.478(17) . ?
C42S O41S 1.156(13) . ?
C42S O42S 1.399(14) . ?
C43S O42S 1.449(12) . ?
C43S C44S 1.510(12) . ?
C51S O51S 1.144(19) . ?
C51S O52S 1.201(19) . ?
C51S C52S 1.61(2) . ?
C53S C54S 1.296(18) . ?
C53S O52S 1.560(15) . ?
C61S O61S 1.17(2) . ?
C61S O62S 1.183(17) . ?
C61S C62S 1.34(2) . ?
C63S C64S 1.28(3) . ?
C63S O62S 1.42(3) . ?
O1 C2 1.379(14) . ?
O1 C3 1.441(12) . ?
O1 Li1 2.085(18) . ?
N1 C13 1.468(13) . ?
N1 C1 1.475(11) . ?
N1 C12 1.500(13) . ?
N1 Li1 2.337(17) . ?
C1 C2 1.548(16) . ?
Li1 O4 2.114(16) . ?
Li1 O2 2.126(16) . ?
C1S C2S 1.500(15) . ?
O1S C2S 1.232(10) . ?
N2 C34 1.444(13) . ?
N2 C7 1.477(12) . ?
N2 C6 1.505(13) . ?
O2 C4 1.457(15) . ?
O2 C5 1.498(12) . ?
Li2 O203 2.057(14) . ?
Li2 O202 2.089(14) . ?
Li2 O201 2.100(14) . ?
Li2 N202 2.269(16) . ?
Li2 C207 2.686(17) . ?
C2S O2S 1.297(11) . ?
O2S C3S 1.386(10) . ?
O3 C9 1.413(11) . ?
O3 C8 1.475(12) . ?
N3 C20 1.357(11) . ?
N3 C16 1.457(11) . ?
C3 C4 1.407(18) . ?
Li3 O303 2.124(16) . ?
Li3 O302 2.123(17) . ?
Li3 O301 2.149(16) . ?
Li3 N302 2.333(16) . ?
C3S C4S 1.437(11) . ?
Li4 O403 2.049(16) . ?
Li4 O401 2.101(19) . ?
Li4 O402 2.115(16) . ?
Li4 N402 2.394(19) . ?
Li4 C407 2.71(2) . ?
N4 C27 1.342(10) . ?
N4 C28 1.441(9) . ?
O4 C10 1.429(13) . ?
O4 C11 1.436(12) . ?
O5 C20 1.259(9) . ?
C5 C6 1.488(15) . ?
O6 C27 1.224(10) . ?
C7 C8 1.503(15) . ?
C9 C10 1.465(16) . ?
C11 C12 1.410(16) . ?
C13 C14 1.534(14) . ?
C14 C15 1.352(13) . ?
C14 C19 1.484(13) . ?
C15 C16 1.372(12) . ?
C16 C17 1.406(12) . ?
C17 C18 1.354(14) . ?
C18 C19 1.364(14) . ?
C20 C21 1.461(12) . ?
C21 C22 1.373(11) . ?
C21 C26 1.435(12) . ?
C21S C22S 1.456(13) . ?
O21S C22S 1.243(11) . ?
C22 C23 1.394(12) . ?
C22S O22S 1.334(13) . ?
O22S C23S 1.502(13) . ?
C23 C24 1.424(11) . ?
C23 C27 1.520(13) . ?
C23S C24S 1.534(14) . ?
C24 C25 1.374(12) . ?
C25 C26 1.382(13) . ?
C25 C35 1.540(11) . ?
C28 C33 1.356(12) . ?
C28 C29 1.399(11) . ?
C29 C30 1.365(11) . ?
C30 C31 1.371(12) . ?
C30 C34 1.552(12) . ?
C31 C32 1.404(11) . ?
C32 C33 1.374(11) . ?
C35 C36 1.495(13) . ?
C35 C38 1.519(13) . ?
C35 C37 1.564(11) . ?
O201 C203 1.429(11) . ?
O201 C202 1.473(10) . ?
N201 C212 1.465(11) . ?
N201 C201 1.477(12) . ?
N201 C213 1.501(11) . ?
C201 C202 1.441(14) . ?
N202 C207 1.464(9) . ?
N202 C206 1.490(10) . ?
N202 C234 1.501(10) . ?
O202 C204 1.437(12) . ?
O202 C205 1.461(13) . ?
O203 C208 1.419(9) . ?
O203 C209 1.452(9) . ?
N203 C220 1.320(11) . ?
N203 C216 1.399(10) . ?
C203 C204 1.350(17) . ?
O204 C210 1.393(10) . ?
O204 C211 1.420(10) . ?
N204 C227 1.346(9) . ?
N204 C228 1.405(9) . ?
O205 C220 1.221(10) . ?
C205 C206 1.448(13) . ?
O206 C227 1.198(9) . ?
C207 C208 1.518(10) . ?
C209 C210 1.478(13) . ?
C211 C212 1.471(12) . ?
C213 C214 1.453(12) . ?
C214 C219 1.421(13) . ?
C214 C215 1.425(12) . ?
C215 C216 1.367(12) . ?
C216 C217 1.443(11) . ?
C217 C218 1.366(12) . ?
C218 C219 1.405(13) . ?
C220 C221 1.514(12) . ?
C221 C222 1.406(12) . ?
C221 C226 1.433(11) . ?
C222 C223 1.399(11) . ?
C223 C224 1.392(10) . ?
C223 C227 1.519(11) . ?
C224 C225 1.432(12) . ?
C225 C226 1.396(12) . ?
C225 C235 1.522(10) . ?
C228 C233 1.400(10) . ?
C228 C229 1.407(10) . ?
C229 C230 1.406(11) . ?
C230 C231 1.356(11) . ?
C230 C234 1.503(12) . ?
C231 C232 1.404(11) . ?
C232 C233 1.393(12) . ?
C235 C237 1.524(14) . ?
C235 C236 1.531(13) . ?
C235 C238 1.540(11) . ?
N301 C313 1.469(12) . ?
N301 C301 1.476(11) . ?
N301 C312 1.536(10) . ?
O301 C303 1.423(10) . ?
O301 C302 1.422(10) . ?
C301 C302 1.542(12) . ?
O302 C305 1.384(10) . ?
O302 C304 1.433(9) . ?
N302 C306 1.466(10) . ?
N302 C334 1.471(10) . ?
N302 C307 1.501(10) . ?
O303 C309 1.426(10) . ?
O303 C308 1.424(11) . ?
N303 C320 1.384(11) . ?
N303 C316 1.447(11) . ?
C303 C304 1.471(11) . ?
O304 C311 1.436(10) . ?
O304 C310 1.446(10) . ?
N304 C327 1.356(10) . ?
N304 C328 1.444(10) . ?
O305 C320 1.246(10) . ?
C305 C306 1.528(12) . ?
O306 C327 1.282(10) . ?
C307 C308 1.506(13) . ?
C309 C310 1.472(12) . ?
C311 C312 1.513(11) . ?
C313 C314 1.534(12) . ?
C314 C319 1.357(13) . ?
C314 C315 1.387(11) . ?
C315 C316 1.409(12) . ?
C316 C317 1.342(12) . ?
C317 C318 1.415(13) . ?
C318 C319 1.350(14) . ?
C320 C321 1.480(12) . ?
C321 C322 1.379(11) . ?
C321 C326 1.410(11) . ?
C322 C323 1.396(11) . ?
C323 C324 1.384(11) . ?
C323 C327 1.448(12) . ?
C324 C325 1.362(13) . ?
C325 C326 1.409(13) . ?
C325 C335 1.546(12) . ?
C328 C329 1.373(11) . ?
C328 C333 1.389(12) . ?
C329 C330 1.376(11) . ?
C330 C331 1.455(11) . ?
C330 C334 1.503(12) . ?
C331 C332 1.385(12) . ?
C332 C333 1.398(13) . ?
C335 C336 1.517(13) . ?
C335 C338 1.517(13) . ?
C335 C337 1.543(14) . ?
N401 C401 1.476(11) . ?
N401 C412 1.483(11) . ?
N401 C413 1.498(12) . ?
O401 C403 1.360(12) . ?
O401 C402 1.452(12) . ?
C401 C402 1.420(14) . ?
O402 C405 1.351(12) . ?
O402 C404 1.425(11) . ?
N402 C407 1.465(11) . ?
N402 C406 1.473(11) . ?
N402 C434 1.496(11) . ?
C403 C404 1.420(13) . ?
O403 C408 1.402(10) . ?
O403 C409 1.474(9) . ?
N403 C420 1.371(11) . ?
N403 C416 1.387(11) . ?
O404 C410 1.352(11) . ?
O404 C411 1.433(11) . ?
N404 C427 1.352(11) . ?
N404 C428 1.351(11) . ?
O405 C420 1.220(10) . ?
C405 C406 1.446(12) . ?
O406 C427 1.220(10) . ?
C407 C408 1.513(11) . ?
C409 C410 1.481(13) . ?
C411 C412 1.482(13) . ?
C413 C414 1.438(12) . ?
C414 C415 1.422(12) . ?
C414 C419 1.437(13) . ?
C415 C416 1.370(13) . ?
C416 C417 1.447(12) . ?
C417 C418 1.382(13) . ?
C418 C419 1.342(14) . ?
C420 C421 1.492(10) . ?
C421 C422 1.376(12) . ?
C421 C426 1.376(12) . ?
C422 C423 1.411(11) . ?
C423 C424 1.380(11) . ?
C423 C427 1.502(13) . ?
C424 C425 1.399(12) . ?
C425 C426 1.414(12) . ?
C425 C435 1.533(12) . ?
C428 C433 1.384(11) . ?
C428 C429 1.436(12) . ?
C429 C430 1.425(12) . ?
C430 C431 1.354(12) . ?
C430 C434 1.532(11) . ?
C431 C432 1.370(13) . ?
C432 C433 1.404(12) . ?
C435 C436 1.517(13) . ?
C435 C437 1.539(13) . ?
C435 C438 1.555(14) . ?
