#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317812.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_4317812
loop_
_publ_author_name
'Matthew W. Peters'
'Eric J. Werner'
'Michael J. Scott'
_publ_section_title
;
 Enhanced Selectivity for Actinides over Lanthanides with CMPO Ligands
 Secured to a C3-Symmetric Triphenoxymethane Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1707
_journal_page_last               1716
_journal_paper_doi               10.1021/ic011144x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C101 H118 Cl12 Li N6 O16 P3'
_chemical_formula_weight         2197.26
_chemical_name_common
;
tris(3,5-di-tert-butyl-2-(2-(carbamoylmethylphosphineoxide)ethoxy)phen 
yl)methane
lithium picrate complex
;
_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                102.015(2)
_cell_angle_beta                 91.830(2)
_cell_angle_gamma                100.091(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0906(11)
_cell_length_b                   16.7425(15)
_cell_length_c                   28.071(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5458.0(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28811
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         18059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                8877
_reflns_number_total             18059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011144x_3.cif
_cod_data_source_block           15_li_picrate_complex
_cod_original_cell_volume        5458.0(8)
_cod_database_code               4317812
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
Li1 Li 1.1113(7) 0.4920(5) 0.2301(3) 0.029(2) Uani 1 1 d . . .
P1 P 1.31213(11) 0.44281(8) 0.27748(5) 0.0276(3) Uani 1 1 d . . .
P2 P 1.17383(12) 0.48076(8) 0.12897(5) 0.0290(3) Uani 1 1 d . . .
P3 P 0.85357(11) 0.42927(8) 0.25875(5) 0.0272(3) Uani 1 1 d . . .
O1 O 1.3050(3) 0.75197(19) 0.34045(12) 0.0278(8) Uani 1 1 d . . .
O2 O 1.2378(3) 0.83990(18) 0.22440(11) 0.0254(8) Uani 1 1 d . . .
O3 O 0.9831(3) 0.78979(18) 0.31477(11) 0.0251(8) Uani 1 1 d . . .
O4 O 1.5535(3) 0.6128(2) 0.25465(13) 0.0382(9) Uani 1 1 d . . .
O5 O 1.2124(3) 0.48547(19) 0.28380(12) 0.0297(8) Uani 1 1 d . . .
O6 O 1.1228(3) 0.60811(19) 0.21989(12) 0.0296(8) Uani 1 1 d . . .
O7 O 1.1775(3) 0.4419(2) 0.17217(12) 0.0326(9) Uani 1 1 d . . .
O8 O 0.8141(3) 0.5954(2) 0.35133(14) 0.0374(9) Uani 1 1 d . . .
O9 O 0.9636(3) 0.4433(2) 0.23712(12) 0.0320(8) Uani 1 1 d . . .
N1 N 1.3739(4) 0.6292(2) 0.26324(16) 0.0295(11) Uani 1 1 d . . .
H1 H 1.304(5) 0.608(4) 0.266(2) 0.06(2) Uiso 1 1 d . . .
N2 N 1.1107(3) 0.6973(2) 0.16986(17) 0.0276(10) Uani 1 1 d . . .
H2 H 1.119(4) 0.698(3) 0.1395(19) 0.027(15) Uiso 1 1 d . . .
N3 N 0.9559(4) 0.6204(2) 0.30355(19) 0.0302(11) Uani 1 1 d . . .
H3 H 0.970(4) 0.615(3) 0.2776(16) 0.009(15) Uiso 1 1 d . . .
C1 C 1.2046(4) 0.8882(3) 0.32647(17) 0.0225(11) Uani 1 1 d . . .
H1A H 1.1838 0.8308 0.3057 0.027 Uiso 1 1 calc R . .
C2 C 1.2474(4) 0.8793(3) 0.37646(17) 0.0250(11) Uani 1 1 d . A .
C3 C 1.2937(4) 0.8099(3) 0.38258(18) 0.0259(12) Uani 1 1 d . . .
C4 C 1.3193(4) 0.7966(3) 0.42862(19) 0.0302(12) Uani 1 1 d . A .
C5 C 1.3552(5) 0.7168(3) 0.4385(2) 0.0375(14) Uani 1 1 d . . .
C6 C 1.2676(10) 0.6402(9) 0.4134(7) 0.059(4) Uani 0.70 1 d P A 11
H6A H 1.2618 0.6373 0.3782 0.089 Uiso 0.70 1 calc PR A 11
H6B H 1.1942 0.6446 0.4265 0.089 Uiso 0.70 1 calc PR A 11
H6C H 1.2910 0.5899 0.4196 0.089 Uiso 0.70 1 calc PR A 11
C7 C 1.3731(13) 0.7193(8) 0.4902(5) 0.078(4) Uani 0.70 1 d P A 11
H7A H 1.4334 0.7661 0.5048 0.118 Uiso 0.70 1 calc PR A 11
H7B H 1.3945 0.6673 0.4945 0.118 Uiso 0.70 1 calc PR A 11
H7C H 1.3035 0.7263 0.5063 0.118 Uiso 0.70 1 calc PR A 11
C8 C 1.4707(8) 0.7067(6) 0.4158(4) 0.063(3) Uani 0.70 1 d P A 11
H8A H 1.5276 0.7564 0.4293 0.095 Uiso 0.70 1 calc PR A 11
H8B H 1.4613 0.6995 0.3802 0.095 Uiso 0.70 1 calc PR A 11
H8C H 1.4952 0.6579 0.4236 0.095 Uiso 0.70 1 calc PR A 11
C6' C 1.297(2) 0.6961(17) 0.4867(10) 0.052(8) Uani 0.30 1 d P A 12
H6'A H 1.3335 0.7365 0.5157 0.078 Uiso 0.30 1 calc PR A 12
H6'B H 1.3041 0.6400 0.4896 0.078 Uiso 0.30 1 calc PR A 12
H6'C H 1.2165 0.6995 0.4840 0.078 Uiso 0.30 1 calc PR A 12
C7' C 1.4785(19) 0.7294(14) 0.4531(9) 0.052(6) Uiso 0.30 1 d P A 12
H7'A H 1.4945 0.7651 0.4859 0.078 Uiso 0.30 1 calc PR A 12
H7'B H 1.5221 0.7557 0.4298 0.078 Uiso 0.30 1 calc PR A 12
H7'C H 1.4995 0.6755 0.4532 0.078 Uiso 0.30 1 calc PR A 12
C8' C 1.322(2) 0.6397(17) 0.4001(13) 0.045(8) Uani 0.30 1 d P A 12
H8'A H 1.3482 0.6498 0.3689 0.067 Uiso 0.30 1 calc PR A 12
H8'B H 1.2398 0.6230 0.3972 0.067 Uiso 0.30 1 calc PR A 12
H8'C H 1.3560 0.5953 0.4090 0.067 Uiso 0.30 1 calc PR A 12
C9 C 1.3106(4) 0.8603(3) 0.46866(19) 0.0351(13) Uani 1 1 d . . .
H9A H 1.3324 0.8544 0.5004 0.042 Uiso 1 1 calc R A .
C10 C 1.2708(5) 0.9329(3) 0.46410(19) 0.0350(13) Uani 1 1 d . A .
C11 C 1.2633(5) 1.0002(3) 0.5090(2) 0.0437(15) Uani 1 1 d . . .
C12 C 1.2103(15) 1.0710(8) 0.4969(4) 0.060(4) Uani 0.50 1 d P A 1
H12A H 1.1351 1.0483 0.4806 0.090 Uiso 0.50 1 calc PR A 1
H12B H 1.2577 1.0988 0.4752 0.090 Uiso 0.50 1 calc PR A 1
H12C H 1.2042 1.1112 0.5271 0.090 Uiso 0.50 1 calc PR A 1
C13 C 1.3766(13) 1.0360(9) 0.5341(5) 0.061(4) Uani 0.50 1 d P A 1
H13A H 1.4079 0.9924 0.5453 0.092 Uiso 0.50 1 calc PR A 1
H13B H 1.3702 1.0805 0.5621 0.092 Uiso 0.50 1 calc PR A 1
H13C H 1.4263 1.0587 0.5113 0.092 Uiso 0.50 1 calc PR A 1
C14 C 1.1846(12) 0.9600(7) 0.5458(4) 0.052(3) Uani 0.50 1 d P A 1
H14A H 1.2098 0.9098 0.5511 0.078 Uiso 0.50 1 calc PR A 1
H14B H 1.1065 0.9455 0.5319 0.078 Uiso 0.50 1 calc PR A 1
H14C H 1.1893 1.0001 0.5770 0.078 Uiso 0.50 1 calc PR A 1
C12' C 1.3302(14) 1.0860(8) 0.4995(5) 0.072(4) Uani 0.50 1 d P A 2
H12D H 1.2989 1.0963 0.4692 0.107 Uiso 0.50 1 calc PR A 2
H12E H 1.4100 1.0829 0.4967 0.107 Uiso 0.50 1 calc PR A 2
H12F H 1.3227 1.1314 0.5268 0.107 Uiso 0.50 1 calc PR A 2
C13' C 1.323(2) 0.9894(13) 0.5547(6) 0.104(7) Uani 0.50 1 d P A 2
H13D H 1.2859 0.9377 0.5633 0.155 Uiso 0.50 1 calc PR A 2
H13E H 1.3190 1.0365 0.5816 0.155 Uiso 0.50 1 calc PR A 2
H13F H 1.4016 0.9867 0.5490 0.155 Uiso 0.50 1 calc PR A 2
C14' C 1.1469(14) 1.0092(11) 0.5148(6) 0.090(5) Uiso 0.50 1 d P A 2
H14D H 1.1042 0.9586 0.5225 0.135 Uiso 0.50 1 calc PR A 2
H14E H 1.1141 1.0182 0.4845 0.135 Uiso 0.50 1 calc PR A 2
H14F H 1.1440 1.0569 0.5415 0.135 Uiso 0.50 1 calc PR A 2
C15 C 1.2371(4) 0.9382(3) 0.41782(17) 0.0248(11) Uani 1 1 d . . .
H15A H 1.2051 0.9847 0.4141 0.030 Uiso 1 1 calc R A .
C16 C 1.2940(4) 0.9361(3) 0.30077(18) 0.0238(11) Uani 1 1 d . B .
C17 C 1.3045(4) 0.9128(3) 0.25068(18) 0.0259(12) Uani 1 1 d . . .
C18 C 1.3905(4) 0.9556(3) 0.22763(18) 0.0282(12) Uani 1 1 d . . .
C19 C 1.4151(4) 0.9260(3) 0.17410(19) 0.0331(13) Uani 1 1 d . . .
C20 C 1.4459(5) 0.8388(3) 0.1665(2) 0.0515(17) Uani 1 1 d . . .
H20A H 1.5062 0.8394 0.1908 0.077 Uiso 1 1 calc R . .
H20B H 1.4715 0.8235 0.1337 0.077 Uiso 1 1 calc R . .
H20C H 1.3795 0.7983 0.1703 0.077 Uiso 1 1 calc R . .
C21 C 1.3159(5) 0.9238(4) 0.1386(2) 0.0491(16) Uani 1 1 d . . .
H21A H 1.2844 0.9744 0.1485 0.074 Uiso 1 1 calc R . .
H21B H 1.2578 0.8751 0.1387 0.074 Uiso 1 1 calc R . .
H21C H 1.3417 0.9206 0.1056 0.074 Uiso 1 1 calc R . .
C22 C 1.5162(6) 0.9827(4) 0.1594(2) 0.063(2) Uani 1 1 d . . .
H22A H 1.5837 0.9826 0.1797 0.095 Uiso 1 1 calc R . .
H22B H 1.5013 1.0394 0.1641 0.095 Uiso 1 1 calc R . .
H22C H 1.5281 0.9623 0.1250 0.095 Uiso 1 1 calc R . .
C23 C 1.4557(4) 1.0269(3) 0.2567(2) 0.0303(13) Uani 1 1 d . . .
H23A H 1.5109 1.0592 0.2417 0.036 Uiso 1 1 calc R . .
C24 C 1.4453(4) 1.0538(3) 0.3065(2) 0.0293(13) Uani 1 1 d . B .
C25 C 1.5192(4) 1.1341(3) 0.33622(19) 0.0304(13) Uani 1 1 d . . .
C26 C 1.5866(9) 1.1076(6) 0.3773(4) 0.038(3) Uani 0.50 1 d P B 3
H26A H 1.5337 1.0805 0.3974 0.058 Uiso 0.50 1 calc PR B 3
H26B H 1.6342 1.1570 0.3979 0.058 Uiso 0.50 1 calc PR B 3
H26C H 1.6341 1.0689 0.3623 0.058 Uiso 0.50 1 calc PR B 3
C27 C 1.4511(9) 1.1947(6) 0.3573(4) 0.030(2) Uani 0.50 1 d P B 3
H27A H 1.3968 1.1700 0.3778 0.044 Uiso 0.50 1 calc PR B 3
H27B H 1.4105 1.2107 0.3311 0.044 Uiso 0.50 1 calc PR B 3
H27C H 1.5001 1.2440 0.3772 0.044 Uiso 0.50 1 calc PR B 3
C28 C 1.6104(10) 1.1709(7) 0.3037(4) 0.046(3) Uani 0.50 1 d P B 3
H28A H 1.6496 1.1271 0.2879 0.068 Uiso 0.50 1 calc PR B 3
H28B H 1.6648 1.2161 0.3244 0.068 Uiso 0.50 1 calc PR B 3
H28C H 1.5734 1.1923 0.2788 0.068 Uiso 0.50 1 calc PR B 3
C26' C 1.4850(11) 1.1580(8) 0.3900(4) 0.055(4) Uani 0.50 1 d P B 4
H26D H 1.4057 1.1637 0.3897 0.082 Uiso 0.50 1 calc PR B 4
H26E H 1.5322 1.2108 0.4067 0.082 Uiso 0.50 1 calc PR B 4
H26F H 1.4959 1.1144 0.4073 0.082 Uiso 0.50 1 calc PR B 4
C27' C 1.4906(10) 1.2081(7) 0.3143(5) 0.057(4) Uani 0.50 1 d P B 4
H27D H 1.4088 1.2051 0.3122 0.085 Uiso 0.50 1 calc PR B 4
H27E H 1.5181 1.2041 0.2816 0.085 Uiso 0.50 1 calc PR B 4
H27F H 1.5270 1.2611 0.3354 0.085 Uiso 0.50 1 calc PR B 4
C28' C 1.6387(10) 1.1341(8) 0.3352(6) 0.062(4) Uani 0.50 1 d P B 4
H28D H 1.6558 1.0862 0.3471 0.093 Uiso 0.50 1 calc PR B 4
H28E H 1.6805 1.1855 0.3561 0.093 Uiso 0.50 1 calc PR B 4
H28F H 1.6608 1.1304 0.3016 0.093 Uiso 0.50 1 calc PR B 4
C29 C 1.3661(4) 1.0076(3) 0.32821(18) 0.0224(11) Uani 1 1 d . . .
H29A H 1.3594 1.0237 0.3623 0.027 Uiso 1 1 calc R B .
C30 C 1.0968(4) 0.9258(3) 0.32901(17) 0.0221(11) Uani 1 1 d . C .
C31 C 0.9893(4) 0.8757(3) 0.32214(17) 0.0241(11) Uani 1 1 d . . .
C32 C 0.8912(4) 0.9075(3) 0.31740(16) 0.0225(11) Uani 1 1 d . . .
C33 C 0.7749(4) 0.8525(3) 0.30134(19) 0.0291(12) Uani 1 1 d . . .
C34 C 0.7807(5) 0.7943(3) 0.2512(2) 0.0424(15) Uani 1 1 d . . .
H34A H 0.7986 0.8277 0.2267 0.064 Uiso 1 1 calc R . .
H34B H 0.7078 0.7570 0.2416 0.064 Uiso 1 1 calc R . .
H34C H 0.8393 0.7613 0.2535 0.064 Uiso 1 1 calc R . .
C35 C 0.7352(4) 0.7998(3) 0.3381(2) 0.0381(14) Uani 1 1 d . . .
H35A H 0.7829 0.7581 0.3381 0.057 Uiso 1 1 calc R . .
H35B H 0.6569 0.7718 0.3291 0.057 Uiso 1 1 calc R . .
H35C H 0.7404 0.8357 0.3708 0.057 Uiso 1 1 calc R . .
C36 C 0.6842(5) 0.9026(3) 0.2946(2) 0.0434(15) Uani 1 1 d . . .
H36A H 0.7085 0.9391 0.2722 0.065 Uiso 1 1 calc R . .
H36B H 0.6719 0.9364 0.3262 0.065 Uiso 1 1 calc R . .
H36C H 0.6140 0.8647 0.2809 0.065 Uiso 1 1 calc R . .
C37 C 0.9047(4) 0.9935(3) 0.32605(17) 0.0279(12) Uani 1 1 d . . .
H37A H 0.8390 1.0173 0.3254 0.034 Uiso 1 1 calc R . .
C38 C 1.0093(4) 1.0471(3) 0.33575(18) 0.0269(12) Uani 1 1 d . C .
C39 C 1.0163(5) 1.1418(3) 0.3464(2) 0.0406(15) Uani 1 1 d . . .
C40 C 0.9491(9) 1.1673(5) 0.3060(4) 0.057(3) Uani 0.70 1 d P C 5
H40A H 0.9819 1.1518 0.2747 0.085 Uiso 0.70 1 calc PR C 5
H40B H 0.9523 1.2275 0.3142 0.085 Uiso 0.70 1 calc PR C 5
H40C H 0.8705 1.1386 0.3036 0.085 Uiso 0.70 1 calc PR C 5
C41 C 0.9564(11) 1.1668(5) 0.3953(4) 0.074(3) Uani 0.70 1 d P C 5
H41A H 0.8837 1.1294 0.3938 0.111 Uiso 0.70 1 calc PR C 5
H41B H 0.9445 1.2242 0.3994 0.111 Uiso 0.70 1 calc PR C 5
H41C H 1.0042 1.1623 0.4232 0.111 Uiso 0.70 1 calc PR C 5
C42 C 1.1343(8) 1.1896(5) 0.3551(6) 0.095(5) Uani 0.70 1 d P C 5
H42A H 1.1751 1.1757 0.3257 0.142 Uiso 0.70 1 calc PR C 5
H42B H 1.1721 1.1751 0.3826 0.142 Uiso 0.70 1 calc PR C 5
H42C H 1.1332 1.2493 0.3625 0.142 Uiso 0.70 1 calc PR C 5
C40' C 0.9149(19) 1.1679(14) 0.3402(9) 0.055(6) Uiso 0.30 1 d P C 6
H40D H 0.8788 1.1404 0.3078 0.082 Uiso 0.30 1 calc PR C 6
H40E H 0.9291 1.2283 0.3432 0.082 Uiso 0.30 1 calc PR C 6
H40F H 0.8653 1.1535 0.3653 0.082 Uiso 0.30 1 calc PR C 6
C41' C 1.076(2) 1.1807(10) 0.3965(7) 0.043(5) Uani 0.30 1 d P C 6
H41D H 1.1521 1.1676 0.3974 0.065 Uiso 0.30 1 calc PR C 6
H41E H 1.0337 1.1584 0.4215 0.065 Uiso 0.30 1 calc PR C 6
H41F H 1.0818 1.2411 0.4030 0.065 Uiso 0.30 1 calc PR C 6
C42' C 1.093(2) 1.1703(11) 0.3062(8) 0.051(6) Uani 0.30 1 d P C 6
H42D H 1.0552 1.1459 0.2738 0.076 Uiso 0.30 1 calc PR C 6
H42E H 1.1651 1.1516 0.3085 0.076 Uiso 0.30 1 calc PR C 6
H42F H 1.1067 1.2310 0.3115 0.076 Uiso 0.30 1 calc PR C 6
C43 C 1.1029(4) 1.0112(3) 0.33591(17) 0.0257(12) Uani 1 1 d . . .
H43A H 1.1750 1.0462 0.3409 0.031 Uiso 1 1 calc R C .
C44 C 1.4057(4) 0.7710(3) 0.31712(19) 0.0320(13) Uani 1 1 d . . .
H44A H 1.4700 0.7595 0.3357 0.038 Uiso 1 1 calc R . .
H44B H 1.4208 0.8306 0.3161 0.038 Uiso 1 1 calc R . .
C45 C 1.3935(4) 0.7186(3) 0.26589(19) 0.0306(13) Uani 1 1 d . . .
H45A H 1.3300 0.7318 0.2477 0.037 Uiso 1 1 calc R . .
H45B H 1.4628 0.7341 0.2494 0.037 Uiso 1 1 calc R . .
C46 C 1.4533(4) 0.5826(3) 0.25444(17) 0.0279(12) Uani 1 1 d . . .
C47 C 1.4125(4) 0.4895(3) 0.24073(18) 0.0299(12) Uani 1 1 d . . .
H47A H 1.4793 0.4627 0.2408 0.036 Uiso 1 1 calc R . .
H47B H 1.3789 0.4754 0.2067 0.036 Uiso 1 1 calc R . .
C48 C 1.2734(5) 0.3354(3) 0.2470(2) 0.0367(14) Uani 1 1 d . . .
C49 C 1.1633(5) 0.3020(3) 0.2287(2) 0.0482(16) Uani 1 1 d . . .
H49A H 1.1074 0.3357 0.2338 0.058 Uiso 1 1 calc R . .
C50 C 1.1340(6) 0.2216(4) 0.2034(3) 0.0616(19) Uani 1 1 d . . .
H50A H 1.0585 0.2000 0.1906 0.074 Uiso 1 1 calc R . .
C51 C 1.2137(8) 0.1720(5) 0.1964(3) 0.092(3) Uani 1 1 d . . .
H51A H 1.1928 0.1158 0.1793 0.110 Uiso 1 1 calc R . .
C52 C 1.3228(8) 0.2029(4) 0.2140(4) 0.103(3) Uani 1 1 d . . .
H52A H 1.3778 0.1684 0.2088 0.123 Uiso 1 1 calc R . .
C53 C 1.3530(6) 0.2847(4) 0.2396(3) 0.068(2) Uani 1 1 d . . .
H53A H 1.4288 0.3061 0.2521 0.081 Uiso 1 1 calc R . .
C54 C 1.3867(5) 0.4454(3) 0.33457(19) 0.0335(13) Uani 1 1 d . . .
C55 C 1.3331(5) 0.4020(4) 0.3668(2) 0.0512(16) Uani 1 1 d . . .
H55A H 1.2583 0.3719 0.3588 0.061 Uiso 1 1 calc R . .
C56 C 1.3884(7) 0.4024(5) 0.4103(3) 0.066(2) Uani 1 1 d . . .
H56A H 1.3520 0.3714 0.4320 0.080 Uiso 1 1 calc R . .
C57 C 1.4962(7) 0.4475(5) 0.4230(3) 0.066(2) Uani 1 1 d . . .
H57A H 1.5326 0.4494 0.4539 0.080 Uiso 1 1 calc R . .
C58 C 1.5494(6) 0.4886(4) 0.3914(2) 0.0542(17) Uani 1 1 d . . .
H58A H 1.6245 0.5180 0.3996 0.065 Uiso 1 1 calc R . .
C59 C 1.4959(5) 0.4885(3) 0.3476(2) 0.0421(14) Uani 1 1 d . . .
H59A H 1.5342 0.5183 0.3258 0.051 Uiso 1 1 calc R . .
C60 C 1.1227(4) 0.8422(3) 0.21081(18) 0.0260(12) Uani 1 1 d . . .
H60A H 1.1186 0.8634 0.1805 0.031 Uiso 1 1 calc R . .
H60B H 1.0918 0.8795 0.2370 0.031 Uiso 1 1 calc R . .
C61 C 1.0564(4) 0.7555(3) 0.20286(18) 0.0276(12) Uani 1 1 d . . .
H61A H 1.0496 0.7387 0.2346 0.033 Uiso 1 1 calc R . .
H61B H 0.9796 0.7540 0.1889 0.033 Uiso 1 1 calc R . .
C62 C 1.1451(4) 0.6325(3) 0.18145(18) 0.0245(12) Uani 1 1 d . . .
C63 C 1.2207(4) 0.5923(3) 0.14614(18) 0.0284(12) Uani 1 1 d . . .
H63A H 1.2986 0.6049 0.1613 0.034 Uiso 1 1 calc R . .
H63B H 1.2213 0.6158 0.1165 0.034 Uiso 1 1 calc R . .
C64 C 1.2638(4) 0.4430(3) 0.08443(19) 0.0347(13) Uani 1 1 d . . .
C65 C 1.3019(5) 0.3700(3) 0.0864(2) 0.0469(16) Uani 1 1 d . . .
H65A H 1.2820 0.3417 0.1118 0.056 Uiso 1 1 calc R . .
C66 C 1.3696(6) 0.3391(4) 0.0506(3) 0.0617(19) Uani 1 1 d . . .
H66A H 1.3960 0.2892 0.0516 0.074 Uiso 1 1 calc R . .
C67 C 1.3988(5) 0.3799(5) 0.0138(3) 0.0622(19) Uani 1 1 d . . .
H67A H 1.4447 0.3577 -0.0106 0.075 Uiso 1 1 calc R . .
C68 C 1.3629(5) 0.4514(4) 0.0118(2) 0.0535(17) Uani 1 1 d . . .
H68A H 1.3825 0.4786 -0.0141 0.064 Uiso 1 1 calc R . .
C69 C 1.2983(5) 0.4842(4) 0.0473(2) 0.0433(15) Uani 1 1 d . . .
H69A H 1.2765 0.5359 0.0467 0.052 Uiso 1 1 calc R . .
C70 C 1.0338(4) 0.4632(3) 0.10185(18) 0.0296(12) Uani 1 1 d . . .
C71 C 0.9541(5) 0.4013(3) 0.1127(2) 0.0395(14) Uani 1 1 d . . .
H71A H 0.9738 0.3696 0.1350 0.047 Uiso 1 1 calc R . .
C72 C 0.8452(5) 0.3852(4) 0.0913(2) 0.0478(16) Uani 1 1 d . . .
H72A H 0.7906 0.3420 0.0986 0.057 Uiso 1 1 calc R . .
C73 C 0.8166(5) 0.4313(4) 0.0599(2) 0.0512(17) Uani 1 1 d . . .
H73A H 0.7421 0.4197 0.0452 0.061 Uiso 1 1 calc R . .
C74 C 0.8947(5) 0.4952(4) 0.0490(2) 0.0489(16) Uani 1 1 d . . .
H74A H 0.8736 0.5280 0.0276 0.059 Uiso 1 1 calc R . .
C75 C 1.0032(5) 0.5102(3) 0.06970(19) 0.0383(14) Uani 1 1 d . . .
H75A H 1.0577 0.5530 0.0620 0.046 Uiso 1 1 calc R . .
C76 C 0.9989(4) 0.7596(3) 0.35790(17) 0.0282(12) Uani 1 1 d . . .
H76A H 0.9282 0.7541 0.3748 0.034 Uiso 1 1 calc R . .
H76B H 1.0586 0.7984 0.3805 0.034 Uiso 1 1 calc R . .
C77 C 1.0325(4) 0.6760(3) 0.34208(19) 0.0307(12) Uani 1 1 d . . .
H77A H 1.1093 0.6840 0.3305 0.037 Uiso 1 1 calc R . .
H77B H 1.0347 0.6499 0.3706 0.037 Uiso 1 1 calc R . .
C78 C 0.8534(4) 0.5834(3) 0.3108(2) 0.0289(12) Uani 1 1 d . . .
C79 C 0.7906(5) 0.5211(3) 0.26775(19) 0.0330(13) Uani 1 1 d . . .
H79A H 0.7955 0.5447 0.2382 0.040 Uiso 1 1 calc R . .
H79B H 0.7102 0.5068 0.2740 0.040 Uiso 1 1 calc R . .
C80 C 0.7539(4) 0.3459(3) 0.22144(19) 0.0320(13) Uani 1 1 d . . .
C81 C 0.7724(5) 0.2646(3) 0.2171(2) 0.0469(16) Uani 1 1 d . . .
H81A H 0.8329 0.2540 0.2358 0.056 Uiso 1 1 calc R . .
C82 C 0.7023(7) 0.1999(4) 0.1856(2) 0.065(2) Uani 1 1 d . . .
H82A H 0.7141 0.1445 0.1829 0.077 Uiso 1 1 calc R . .
C83 C 0.6170(7) 0.2151(4) 0.1587(2) 0.068(2) Uani 1 1 d . . .
H83A H 0.5700 0.1700 0.1370 0.082 Uiso 1 1 calc R . .
C84 C 0.5965(6) 0.2935(4) 0.1619(2) 0.0602(19) Uani 1 1 d . . .
H84A H 0.5359 0.3029 0.1427 0.072 Uiso 1 1 calc R . .
C85 C 0.6659(5) 0.3601(4) 0.1939(2) 0.0536(17) Uani 1 1 d . . .
H85A H 0.6524 0.4150 0.1967 0.064 Uiso 1 1 calc R . .
C86 C 0.8682(4) 0.4070(3) 0.31731(19) 0.0289(12) Uani 1 1 d . . .
C87 C 0.7761(5) 0.3810(3) 0.3428(2) 0.0386(14) Uani 1 1 d . . .
H87A H 0.7025 0.3697 0.3272 0.046 Uiso 1 1 calc R . .
C88 C 0.7897(5) 0.3711(3) 0.3904(2) 0.0438(15) Uani 1 1 d . . .
H88A H 0.7263 0.3524 0.4071 0.053 Uiso 1 1 calc R . .
C89 C 0.8956(6) 0.3887(4) 0.4128(2) 0.0472(16) Uani 1 1 d . . .
H89A H 0.9055 0.3827 0.4455 0.057 Uiso 1 1 calc R . .
C90 C 0.9877(5) 0.4146(4) 0.3894(2) 0.0476(16) Uani 1 1 d . . .
H90A H 1.0604 0.4262 0.4059 0.057 Uiso 1 1 calc R . .
C91 C 0.9763(5) 0.4243(3) 0.3412(2) 0.0376(14) Uani 1 1 d . . .
H91A H 1.0407 0.4423 0.3250 0.045 Uiso 1 1 calc R . .
C100 C 0.8271(5) 1.2604(3) -0.0400(2) 0.0406(15) Uani 1 1 d . . .
C101 C 0.9316(6) 1.2457(3) -0.0217(2) 0.0488(16) Uani 1 1 d . . .
C102 C 0.9414(8) 1.2078(4) 0.0179(3) 0.070(2) Uani 1 1 d . . .
H10A H 1.0134 1.2042 0.0309 0.085 Uiso 1 1 calc R . .
C103 C 0.8469(9) 1.1766(4) 0.0373(3) 0.073(2) Uani 1 1 d . . .
C104 C 0.7414(8) 1.1848(4) 0.0211(2) 0.068(2) Uani 1 1 d . . .
H10B H 0.6759 1.1605 0.0345 0.082 Uiso 1 1 calc R . .
C105 C 0.7325(6) 1.2278(4) -0.0142(2) 0.0489(16) Uani 1 1 d . . .
O10 O 0.8171(4) 1.2965(2) -0.07427(14) 0.0510(11) Uani 1 1 d . . .
N4 N 1.0342(6) 1.2750(4) -0.0438(3) 0.0756(19) Uani 1 1 d . . .
O11 O 1.0281(4) 1.2745(3) -0.0881(2) 0.0777(15) Uani 1 1 d . . .
O12 O 1.1200(6) 1.2960(5) -0.0192(3) 0.139(3) Uani 1 1 d . . .
N5 N 0.8635(12) 1.1357(5) 0.0773(3) 0.112(4) Uani 1 1 d . . .
O13 O 0.9497(9) 1.1363(4) 0.0952(2) 0.153(4) Uani 1 1 d . . .
O14 O 0.7667(8) 1.0972(5) 0.0895(2) 0.123(3) Uani 1 1 d . . .
N6 N 0.6219(6) 1.2414(4) -0.0276(2) 0.0708(18) Uani 1 1 d . . .
O15 O 0.6115(4) 1.3020(4) -0.04262(18) 0.0784(15) Uani 1 1 d . . .
O16 O 0.5381(5) 1.1873(4) -0.0254(3) 0.122(2) Uani 1 1 d . . .
C200 C -0.3638(6) 0.6057(4) 0.1508(3) 0.0522(17) Uani 1 1 d . . .
Cl1 Cl -0.4583(5) 0.6657(5) 0.1318(4) 0.0789(19) Uani 0.50 1 d P D 7
Cl2 Cl -0.2370(5) 0.6333(4) 0.1298(2) 0.0657(15) Uani 0.50 1 d P D 7
Cl1' Cl -0.3961(9) 0.6811(6) 0.1258(4) 0.143(4) Uani 0.50 1 d P D 8
Cl2' Cl -0.2105(5) 0.6083(4) 0.1504(2) 0.0809(18) Uani 0.50 1 d P D 8
H20F H -0.372(4) 0.612(3) 0.187(2) 0.046(16) Uiso 1 1 d . . .
Cl3 Cl -0.42863(15) 0.50418(10) 0.12600(6) 0.0645(5) Uani 1 1 d . D .
C201 C -0.1448(6) 0.6481(5) 0.4620(2) 0.078(2) Uani 1 1 d . . .
H20D H -0.1515 0.6239 0.4261 0.094 Uiso 1 1 calc R . .
Cl4 Cl -0.1680(3) 0.56640(16) 0.49348(9) 0.1329(11) Uani 1 1 d . . .
Cl5 Cl -0.2450(2) 0.70677(17) 0.47527(11) 0.1254(10) Uani 1 1 d . . .
Cl6 Cl -0.0099(2) 0.7088(2) 0.47816(8) 0.1434(12) Uani 1 1 d . . .
C202 C 1.1151(7) 1.0397(4) -0.1339(3) 0.077(2) Uani 1 1 d . . .
H20E H 1.1470 0.9982 -0.1194 0.093 Uiso 1 1 calc R . .
Cl7 Cl 1.0917(3) 1.00253(15) -0.19661(8) 0.1199(9) Uani 1 1 d . . .
Cl8 Cl 1.2090(2) 1.13319(16) -0.12004(10) 0.1232(9) Uani 1 1 d . . .
Cl9 Cl 0.9850(2) 1.05194(15) -0.10869(9) 0.1054(8) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O9 Li1 O7 115.5(4) . . ?
O9 Li1 O5 111.4(4) . . ?
O7 Li1 O5 104.4(4) . . ?
O9 Li1 O6 112.1(4) . . ?
O7 Li1 O6 100.1(4) . . ?
O5 Li1 O6 112.7(4) . . ?
O9 Li1 P2 115.4(4) . . ?
O7 Li1 P2 26.82(16) . . ?
O5 Li1 P2 124.2(4) . . ?
O6 Li1 P2 75.7(3) . . ?
O9 Li1 P1 121.8(4) . . ?
O7 Li1 P1 80.3(3) . . ?
O5 Li1 P1 24.15(16) . . ?
O6 Li1 P1 119.7(3) . . ?
P2 Li1 P1 101.9(3) . . ?
O5 P1 C48 112.4(2) . . ?
O5 P1 C47 111.7(2) . . ?
C48 P1 C47 105.7(2) . . ?
O5 P1 C54 113.0(2) . . ?
C48 P1 C54 106.6(2) . . ?
C47 P1 C54 106.9(2) . . ?
O5 P1 Li1 31.9(2) . . ?
C48 P1 Li1 93.6(2) . . ?
C47 P1 Li1 94.3(2) . . ?
C54 P1 Li1 144.9(2) . . ?
O7 P2 C64 111.7(2) . . ?
O7 P2 C70 111.1(2) . . ?
C64 P2 C70 109.4(2) . . ?
O7 P2 C63 111.3(2) . . ?
C64 P2 C63 106.3(2) . . ?
C70 P2 C63 106.7(2) . . ?
O7 P2 Li1 35.8(2) . . ?
C64 P2 Li1 146.0(2) . . ?
C70 P2 Li1 96.4(2) . . ?
C63 P2 Li1 86.1(2) . . ?
O9 P3 C86 111.6(2) . . ?
O9 P3 C80 112.7(2) . . ?
C86 P3 C80 108.1(2) . . ?
O9 P3 C79 111.3(2) . . ?
C86 P3 C79 105.5(2) . . ?
C80 P3 C79 107.2(2) . . ?
C3 O1 C44 114.8(4) . . ?
C17 O2 C60 117.7(3) . . ?
C31 O3 C76 115.2(3) . . ?
P1 O5 Li1 123.9(3) . . ?
C62 O6 Li1 126.9(4) . . ?
P2 O7 Li1 117.4(3) . . ?
P3 O9 Li1 159.1(3) . . ?
C46 N1 C45 123.9(5) . . ?
C62 N2 C61 124.3(5) . . ?
C78 N3 C77 123.5(5) . . ?
C16 C1 C2 113.1(4) . . ?
C16 C1 C30 111.0(4) . . ?
C2 C1 C30 112.1(4) . . ?
C15 C2 C3 117.8(4) . . ?
C15 C2 C1 120.2(4) . . ?
C3 C2 C1 121.9(4) . . ?
C4 C3 O1 121.1(4) . . ?
C4 C3 C2 121.8(4) . . ?
O1 C3 C2 117.0(4) . . ?
C3 C4 C9 116.8(4) . . ?
C3 C4 C5 124.9(5) . . ?
C9 C4 C5 118.3(5) . . ?
C7 C5 C8' 124.8(14) . . ?
C7 C5 C7' 69.3(11) . . ?
C8' C5 C7' 109.5(14) . . ?
C7 C5 C6 111.1(9) . . ?
C8' C5 C6 29.3(11) . . ?
C7' C5 C6 133.1(11) . . ?
C7 C5 C4 112.7(7) . . ?
C8' C5 C4 117.2(12) . . ?
C7' C5 C4 112.7(9) . . ?
C6 C5 C4 109.8(6) . . ?
C7 C5 C8 106.2(8) . . ?
C8' C5 C8 78.1(11) . . ?
C7' C5 C8 39.1(9) . . ?
C6 C5 C8 107.2(7) . . ?
C4 C5 C8 109.7(5) . . ?
C7 C5 C6' 34.8(10) . . ?
C8' C5 C6' 105.2(16) . . ?
C7' C5 C6' 102.9(15) . . ?
C6 C5 C6' 81.7(13) . . ?
C4 C5 C6' 108.0(10) . . ?
C8 C5 C6' 135.0(12) . . ?
C4 C9 C10 123.0(5) . . ?
C15 C10 C9 116.8(5) . . ?
C15 C10 C11 122.5(5) . . ?
C9 C10 C11 120.7(5) . . ?
C14' C11 C13 139.0(10) . . ?
C14' C11 C13' 113.4(12) . . ?
C13 C11 C13' 46.6(9) . . ?
C14' C11 C10 110.2(8) . . ?
C13 C11 C10 110.8(7) . . ?
C13' C11 C10 113.7(7) . . ?
C14' C11 C12 54.5(9) . . ?
C13 C11 C12 108.6(10) . . ?
C13' C11 C12 132.9(9) . . ?
C10 C11 C12 112.8(6) . . ?
C14' C11 C12' 107.3(10) . . ?
C13 C11 C12' 60.6(9) . . ?
C13' C11 C12' 104.4(12) . . ?
C10 C11 C12' 107.3(6) . . ?
C12 C11 C12' 54.1(8) . . ?
C14' C11 C14 55.7(9) . . ?
C13 C11 C14 108.9(9) . . ?
C13' C11 C14 64.1(11) . . ?
C10 C11 C14 108.8(6) . . ?
C12 C11 C14 106.8(8) . . ?
C12' C11 C14 143.7(7) . . ?
C10 C15 C2 123.3(5) . . ?
C17 C16 C29 119.1(4) . . ?
C17 C16 C1 121.9(4) . . ?
C29 C16 C1 119.0(4) . . ?
O2 C17 C16 118.8(4) . . ?
O2 C17 C18 119.3(4) . . ?
C16 C17 C18 121.4(4) . . ?
C23 C18 C17 115.9(5) . . ?
C23 C18 C19 120.7(4) . . ?
C17 C18 C19 123.3(4) . . ?
C21 C19 C22 106.5(5) . . ?
C21 C19 C18 112.4(4) . . ?
C22 C19 C18 112.1(4) . . ?
C21 C19 C20 109.6(5) . . ?
C22 C19 C20 106.3(5) . . ?
C18 C19 C20 109.8(4) . . ?
C18 C23 C24 124.2(5) . . ?
C29 C24 C23 118.1(5) . . ?
C29 C24 C25 120.6(5) . . ?
C23 C24 C25 121.3(4) . . ?
C28' C25 C27 134.8(7) . . ?
C28' C25 C24 113.8(6) . . ?
C27 C25 C24 111.4(5) . . ?
C28' C25 C26' 110.9(9) . . ?
C27 C25 C26' 50.7(7) . . ?
C24 C25 C26' 112.9(6) . . ?
C28' C25 C26 58.1(8) . . ?
C27 C25 C26 111.0(7) . . ?
C24 C25 C26 106.1(5) . . ?
C26' C25 C26 62.0(7) . . ?
C28' C25 C28 48.5(7) . . ?
C27 C25 C28 111.9(7) . . ?
C24 C25 C28 110.3(6) . . ?
C26' C25 C28 136.8(7) . . ?
C26 C25 C28 105.9(7) . . ?
C28' C25 C27' 109.5(9) . . ?
C27 C25 C27' 53.0(7) . . ?
C24 C25 C27' 107.1(5) . . ?
C26' C25 C27' 101.8(8) . . ?
C26 C25 C27' 146.7(7) . . ?
C28 C25 C27' 64.6(7) . . ?
C24 C29 C16 121.0(5) . . ?
C43 C30 C31 117.4(4) . . ?
C43 C30 C1 120.8(4) . . ?
C31 C30 C1 121.8(4) . . ?
C32 C31 O3 119.7(4) . . ?
C32 C31 C30 122.6(4) . . ?
O3 C31 C30 117.4(4) . . ?
C37 C32 C31 115.9(4) . . ?
C37 C32 C33 120.7(4) . . ?
C31 C32 C33 123.3(4) . . ?
C36 C33 C35 107.3(4) . . ?
C36 C33 C32 112.6(4) . . ?
C35 C33 C32 112.1(4) . . ?
C36 C33 C34 106.4(4) . . ?
C35 C33 C34 109.1(4) . . ?
C32 C33 C34 109.2(4) . . ?
C32 C37 C38 123.8(4) . . ?
C43 C38 C37 117.1(4) . . ?
C43 C38 C39 122.6(4) . . ?
C37 C38 C39 120.4(4) . . ?
C40' C39 C42 130.8(11) . . ?
C40' C39 C41' 112.5(14) . . ?
C42 C39 C41' 55.2(10) . . ?
C40' C39 C38 115.3(10) . . ?
C42 C39 C38 113.3(5) . . ?
C41' C39 C38 109.6(8) . . ?
C40' C39 C40 41.8(10) . . ?
C42 C39 C40 111.9(8) . . ?
C41' C39 C40 139.0(8) . . ?
C38 C39 C40 110.9(5) . . ?
C40' C39 C42' 106.5(14) . . ?
C42 C39 C42' 53.9(10) . . ?
C41' C39 C42' 108.7(13) . . ?
C38 C39 C42' 103.6(8) . . ?
C40 C39 C42' 67.4(10) . . ?
C40' C39 C41 65.4(11) . . ?
C42 C39 C41 106.5(8) . . ?
C41' C39 C41 54.5(9) . . ?
C38 C39 C41 107.4(5) . . ?
C40 C39 C41 106.3(7) . . ?
C42' C39 C41 148.3(8) . . ?
C38 C43 C30 122.8(5) . . ?
O1 C44 C45 109.3(4) . . ?
N1 C45 C44 114.3(4) . . ?
O4 C46 N1 122.6(5) . . ?
O4 C46 C47 121.0(5) . . ?
N1 C46 C47 116.3(5) . . ?
C46 C47 P1 118.4(4) . . ?
C53 C48 C49 118.3(5) . . ?
C53 C48 P1 121.0(5) . . ?
C49 C48 P1 120.6(4) . . ?
C50 C49 C48 121.2(6) . . ?
C49 C50 C51 119.9(7) . . ?
C52 C51 C50 120.5(7) . . ?
C51 C52 C53 119.8(8) . . ?
C48 C53 C52 120.4(7) . . ?
C55 C54 C59 118.4(5) . . ?
C55 C54 P1 118.6(5) . . ?
C59 C54 P1 123.0(4) . . ?
C56 C55 C54 119.8(6) . . ?
C55 C56 C57 120.9(6) . . ?
C58 C57 C56 119.5(6) . . ?
C57 C58 C59 120.5(7) . . ?
C58 C59 C54 121.0(6) . . ?
O2 C60 C61 107.9(4) . . ?
N2 C61 C60 110.9(4) . . ?
O6 C62 N2 123.7(5) . . ?
O6 C62 C63 121.4(4) . . ?
N2 C62 C63 114.8(5) . . ?
C62 C63 P2 111.3(3) . . ?
C65 C64 C69 118.6(5) . . ?
C65 C64 P2 119.0(4) . . ?
C69 C64 P2 122.4(4) . . ?
C66 C65 C64 119.0(6) . . ?
C67 C66 C65 120.8(6) . . ?
C68 C67 C66 120.7(6) . . ?
C67 C68 C69 119.7(6) . . ?
C68 C69 C64 121.2(6) . . ?
C71 C70 C75 119.2(5) . . ?
C71 C70 P2 119.1(4) . . ?
C75 C70 P2 121.7(4) . . ?
C70 C71 C72 120.3(6) . . ?
C73 C72 C71 119.9(6) . . ?
C72 C73 C74 121.2(6) . . ?
C75 C74 C73 118.8(6) . . ?
C74 C75 C70 120.7(6) . . ?
O3 C76 C77 106.9(4) . . ?
N3 C77 C76 112.6(4) . . ?
O8 C78 N3 122.2(5) . . ?
O8 C78 C79 121.6(5) . . ?
N3 C78 C79 116.0(5) . . ?
C78 C79 P3 108.1(3) . . ?
C85 C80 C81 119.3(5) . . ?
C85 C80 P3 122.1(4) . . ?
C81 C80 P3 118.4(4) . . ?
C82 C81 C80 119.7(6) . . ?
C83 C82 C81 120.1(6) . . ?
C82 C83 C84 121.8(6) . . ?
C83 C84 C85 119.1(6) . . ?
C80 C85 C84 120.0(6) . . ?
C87 C86 C91 118.3(5) . . ?
C87 C86 P3 122.9(4) . . ?
C91 C86 P3 118.5(4) . . ?
C88 C87 C86 121.6(5) . . ?
C89 C88 C87 118.8(6) . . ?
C90 C89 C88 121.5(6) . . ?
C89 C90 C91 120.8(6) . . ?
C90 C91 C86 119.0(5) . . ?
O10 C100 C101 124.3(6) . . ?
O10 C100 C105 123.7(6) . . ?
C101 C100 C105 112.1(5) . . ?
C102 C101 C100 123.3(7) . . ?
C102 C101 N4 118.1(7) . . ?
C100 C101 N4 118.5(6) . . ?
C103 C102 C101 119.0(7) . . ?
C102 C103 C104 122.1(7) . . ?
C102 C103 N5 115.9(10) . . ?
C104 C103 N5 122.0(10) . . ?
C105 C104 C103 119.0(7) . . ?
C104 C105 N6 117.9(7) . . ?
C104 C105 C100 124.2(7) . . ?
N6 C105 C100 117.9(5) . . ?
O12 N4 O11 122.9(8) . . ?
O12 N4 C101 118.9(8) . . ?
O11 N4 C101 118.2(6) . . ?
O13 N5 O14 124.7(9) . . ?
O13 N5 C103 123.5(12) . . ?
O14 N5 C103 111.7(11) . . ?
O15 N6 O16 120.6(7) . . ?
O15 N6 C105 120.5(6) . . ?
O16 N6 C105 118.8(6) . . ?
Cl1' C200 Cl2 83.0(5) . . ?
Cl1' C200 Cl3 118.9(5) . . ?
Cl2 C200 Cl3 113.9(4) . . ?
Cl1' C200 Cl1 26.1(4) . . ?
Cl2 C200 Cl1 108.9(5) . . ?
Cl3 C200 Cl1 103.6(5) . . ?
Cl1' C200 Cl2' 109.4(5) . . ?
Cl2 C200 Cl2' 27.9(2) . . ?
Cl3 C200 Cl2' 106.7(4) . . ?
Cl1 C200 Cl2' 135.4(5) . . ?
Cl5 C201 Cl6 110.7(5) . . ?
Cl5 C201 Cl4 108.6(4) . . ?
Cl6 C201 Cl4 110.8(4) . . ?
Cl8 C202 Cl7 111.2(4) . . ?
Cl8 C202 Cl9 110.1(4) . . ?
Cl7 C202 Cl9 109.1(5) . . ?
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
Li1 O9 1.863(9) . ?
Li1 O7 1.935(9) . ?
Li1 O5 1.942(9) . ?
Li1 O6 2.005(8) . ?
Li1 P2 2.939(8) . ?
Li1 P1 3.048(8) . ?
P1 O5 1.503(3) . ?
P1 C48 1.795(5) . ?
P1 C47 1.798(5) . ?
P1 C54 1.802(5) . ?
P2 O7 1.494(3) . ?
P2 C64 1.773(5) . ?
P2 C70 1.784(5) . ?
P2 C63 1.811(5) . ?
P3 O9 1.481(3) . ?
P3 C86 1.770(5) . ?
P3 C80 1.794(5) . ?
P3 C79 1.808(5) . ?
O1 C3 1.392(5) . ?
O1 C44 1.419(6) . ?
O2 C17 1.388(5) . ?
O2 C60 1.440(5) . ?
O3 C31 1.399(5) . ?
O3 C76 1.425(5) . ?
O4 C46 1.228(6) . ?
O6 C62 1.252(6) . ?
O8 C78 1.238(6) . ?
N1 C46 1.338(6) . ?
N1 C45 1.461(6) . ?
N2 C62 1.325(6) . ?
N2 C61 1.458(6) . ?
N3 C78 1.327(7) . ?
N3 C77 1.452(6) . ?
C1 C16 1.523(6) . ?
C1 C2 1.525(6) . ?
C1 C30 1.541(6) . ?
C2 C15 1.383(6) . ?
C2 C3 1.414(6) . ?
C3 C4 1.390(7) . ?
C4 C9 1.400(7) . ?
C4 C5 1.549(7) . ?
C5 C7 1.452(14) . ?
C5 C8' 1.48(3) . ?
C5 C7' 1.50(2) . ?
C5 C6 1.537(16) . ?
C5 C8 1.576(11) . ?
C5 C6' 1.62(2) . ?
C9 C10 1.411(7) . ?
C10 C15 1.374(7) . ?
C10 C11 1.522(7) . ?
C11 C14' 1.452(17) . ?
C11 C13 1.485(16) . ?
C11 C13' 1.510(17) . ?
C11 C12 1.534(12) . ?
C11 C12' 1.597(16) . ?
C11 C14 1.598(13) . ?
C16 C17 1.395(7) . ?
C16 C29 1.412(6) . ?
C17 C18 1.410(7) . ?
C18 C23 1.391(7) . ?
C18 C19 1.537(7) . ?
C19 C21 1.526(8) . ?
C19 C22 1.535(7) . ?
C19 C20 1.542(7) . ?
C23 C24 1.393(7) . ?
C24 C29 1.365(7) . ?
C24 C25 1.539(7) . ?
C25 C28' 1.446(13) . ?
C25 C27 1.460(11) . ?
C25 C26' 1.568(13) . ?
C25 C26 1.572(12) . ?
C25 C28 1.576(12) . ?
C25 C27' 1.578(13) . ?
C30 C43 1.391(6) . ?
C30 C31 1.402(6) . ?
C31 C32 1.395(6) . ?
C32 C37 1.388(6) . ?
C32 C33 1.537(6) . ?
C33 C36 1.523(7) . ?
C33 C35 1.529(7) . ?
C33 C34 1.548(7) . ?
C37 C38 1.400(7) . ?
C38 C43 1.370(7) . ?
C38 C39 1.538(6) . ?
C39 C40' 1.39(2) . ?
C39 C42 1.494(11) . ?
C39 C41' 1.52(2) . ?
C39 C40 1.544(10) . ?
C39 C42' 1.579(19) . ?
C39 C41 1.588(11) . ?
C44 C45 1.508(7) . ?
C46 C47 1.513(7) . ?
C48 C53 1.384(8) . ?
C48 C49 1.387(8) . ?
C49 C50 1.364(8) . ?
C50 C51 1.371(10) . ?
C51 C52 1.365(11) . ?
C52 C53 1.387(9) . ?
C54 C55 1.383(8) . ?
C54 C59 1.386(7) . ?
C55 C56 1.372(9) . ?
C56 C57 1.382(10) . ?
C57 C58 1.346(9) . ?
C58 C59 1.372(8) . ?
C60 C61 1.499(6) . ?
C62 C63 1.505(7) . ?
C64 C65 1.390(7) . ?
C64 C69 1.401(8) . ?
C65 C66 1.388(9) . ?
C66 C67 1.377(9) . ?
C67 C68 1.353(9) . ?
C68 C69 1.370(8) . ?
C70 C71 1.376(7) . ?
C70 C75 1.396(7) . ?
C71 C72 1.388(8) . ?
C72 C73 1.360(8) . ?
C73 C74 1.390(8) . ?
C74 C75 1.377(8) . ?
C76 C77 1.509(6) . ?
C78 C79 1.505(7) . ?
C80 C85 1.376(8) . ?
C80 C81 1.400(7) . ?
C81 C82 1.381(8) . ?
C82 C83 1.350(10) . ?
C83 C84 1.364(9) . ?
C84 C85 1.400(8) . ?
C86 C87 1.398(7) . ?
C86 C91 1.404(7) . ?
C87 C88 1.387(7) . ?
C88 C89 1.365(8) . ?
C89 C90 1.363(8) . ?
C90 C91 1.400(8) . ?
C100 O10 1.252(6) . ?
C100 C101 1.428(8) . ?
C100 C105 1.459(8) . ?
C101 C102 1.402(9) . ?
C101 N4 1.459(9) . ?
C102 C103 1.350(11) . ?
C103 C104 1.380(11) . ?
C103 N5 1.458(10) . ?
C104 C105 1.352(8) . ?
C105 N6 1.446(9) . ?
N4 O12 1.184(7) . ?
N4 O11 1.242(7) . ?
N5 O13 1.140(13) . ?
N5 O14 1.325(12) . ?
N6 O15 1.201(6) . ?
N6 O16 1.248(7) . ?
C200 Cl1' 1.662(11) . ?
C200 Cl2 1.683(9) . ?
C200 Cl3 1.730(6) . ?
C200 Cl1 1.785(10) . ?
C200 Cl2' 1.847(9) . ?
C201 Cl5 1.693(7) . ?
C201 Cl6 1.754(8) . ?
C201 Cl4 1.766(8) . ?
C202 Cl8 1.728(8) . ?
C202 Cl7 1.737(8) . ?
C202 Cl9 1.771(8) . ?
