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data_1.THF
# cdtblc
_audit_creation_date 2013-05-29
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_nottingham_internal_coll_name CDTBLC
_nottingham_internal_coll_number 11233
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type sphere
_nottingham_internal_coll_frame_time 15
_nottingham_internal_coll_frame_width '0.3, 0.5'
_nottingham_internal_coll_frame_method '\w '
_nottingham_internal_coll_user TB
_nottingham_internal_coll_date 07/03/2012
_nottingham_internal_coll_location NOTT
_nottingham_internal_NCS_number ?
_nottingham_internal_process_user TB
_nottingham_internal_process_date 07/03/2012
_nottingham_internal_solution_user TB
_nottingham_internal_solution_date 29/05/2013
_nottingham_internal_refinement_user TB
_nottingham_internal_refinement_date 29/05/2013
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 31/05/2013
_nottingham_internal_archive_date ?
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C64 H82 Cd2 I4 Li2 O2, C4 H8 O'
_chemical_formula_sum 'C68 H90 Cd2 I4 Li2 O3'
_chemical_formula_weight 1701.67
_chemical_absolute_configuration ad
_chemical_melting_point ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system tetragonal
_space_group_IT_number 92
_space_group_name_H-M_alt 'P 41 21 2'
_space_group_name_Hall 'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
_cell_length_a 12.5363(4)
_cell_length_b 12.5363(4)
_cell_length_c 43.668(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 6862.9(5)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 21142
_cell_measurement_temperature 90(2)
_cell_measurement_theta_max 27.15
_cell_measurement_theta_min 2.14
_exptl_absorpt_coefficient_mu 2.461
_exptl_absorpt_correction_T_max 0.357
_exptl_absorpt_correction_T_min 0.288
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier .
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.647
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 3344
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.27
_exptl_crystal_size_min 0.22
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.042
_diffrn_reflns_av_unetI/netI 0.021
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 55
_diffrn_reflns_limit_l_min -56
_diffrn_reflns_number 81717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 25.24
_diffrn_reflns_theta_max 27.20
_diffrn_reflns_theta_min 2.14
_diffrn_ambient_temperature 90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method '\w '
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'sealed X-ray tube'
_diffrn_standards_number .
_reflns_Friedel_coverage 0.715
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.997
_reflns_number_gt 6625
_reflns_number_total 7621
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max 0.90
_refine_diff_density_min -0.95
_refine_diff_density_rms 0.09
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack -0.02(4)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.14
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 430
_refine_ls_number_reflns 7621
_refine_ls_number_restraints 271
_refine_ls_R_factor_all 0.0510
_refine_ls_R_factor_gt 0.0408
_refine_ls_restrained_S_all 1.16
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+25.713P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0833
_refine_ls_wR_factor_ref 0.0885
_refine_special_details
;
Correlated positional disorder was identified for atoms O1, C29,
C30, C31 and C32 of the coordinated THF molecule. The occupancies
of the disorder components were refined competitively and converged
at a ratio of 0.51:0.49. Chemically-equivalent 1,2-distances related
to the disordered sections of the THF molecules were restrained to be
approximately equal. Rigid-bond and similarity restraints were applied
to both THF molecules in the structure.It was not possible to model
the lithium anisotropically.
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
O1-Li1 \\sim O2-Li1
with sigma of 0.02
O2-C32A \\sim O1-C32 \\sim O1-C29 \\sim O2-C29A
with sigma of 0.02
C30-C29 \\sim C29A-C30A \\sim C31A-C32A \\sim C31-C32
with sigma of 0.02
C31A-C30A \\sim C30-C31
with sigma of 0.02
O3-C33 \\sim O3-C33_$1 \\sim O3_$1-C33 \\sim O3_$1-C33_$1
with sigma of 0.02
O3-C36 \\sim O3-C33 \\sim O2-C29A \\sim O2-C32A \\sim O1-C29 \\sim O1-C32
with sigma of 0.02
C31A-C32A \\sim C31-C32 \\sim C29A-C30A \\sim C30-C29 \\sim C36-C35
\\sim C33-C34
with sigma of 0.02
C35-C34 \\sim C31A-C30A \\sim C30-C31
with sigma of 0.02
3. Rigid bond restraints
O2, C32A, C30A, C31A, C29A, O1, C32, C29, C31, C30
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C34, O3, C33, C36, C35
with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O2 \\sim C32A \\sim C30A \\sim C31A \\sim C29A \\sim O1 \\sim C32 \\sim C29
\\sim C31 \\sim C30: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C34 \\sim O3 \\sim C33 \\sim C36 \\sim C35: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
5. Others
Sof(O1)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
Sof(O2)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(1)
Fixed Sof: O3(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5)
C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
6.a Secondary CH2 refined with riding coordinates:
C29(H29A,H29B), C29A(H29C,H29D), C30(H30A,H30B), C30A(H30C,H30D), C31(H31A,
H31B), C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,H33B),
C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5)
6.c Idealised Me refined as rotating group:
C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26518(5) 1.08096(5) 0.53512(2) 0.0602(2) Uani 1 1 d . . . . .
I2 I 0.07812(4) 0.91381(4) 0.46679(2) 0.03345(12) Uani 1 1 d . . . . .
Cd1 Cd 0.09027(4) 0.92528(4) 0.53239(2) 0.03047(12) Uani 1 1 d . . . . .
O1 O 0.3282(15) 1.0783(17) 0.4419(4) 0.063(4) Uani 0.506(18) 1 d D U P A 2
O2 O 0.3397(13) 1.1319(14) 0.4482(4) 0.053(4) Uani 0.494(18) 1 d D U P A 1
O3 O 0.3612(10) 1.3169(9) 0.4987(3) 0.057(3) Uani 0.5 1 d D U P B -1
C1 C 0.1089(6) 0.7935(6) 0.56429(16) 0.0288(16) Uani 1 1 d . . . . .
C2 C 0.1874(6) 0.7173(7) 0.55873(18) 0.0327(17) Uani 1 1 d . . . . .
C3 C 0.2086(7) 0.6372(7) 0.5804(2) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.2625 0.5857 0.5765 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1504(8) 0.6332(8) 0.6076(2) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.1654 0.5798 0.6225 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0714(8) 0.7067(7) 0.61290(19) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.0313 0.7032 0.6313 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0491(6) 0.7867(6) 0.59153(19) 0.0345(18) Uani 1 1 d . . . . .
C7 C 0.2494(6) 0.7158(5) 0.52984(17) 0.0284(15) Uani 1 1 d . . . . .
C8 C 0.3504(6) 0.7631(7) 0.5281(2) 0.0376(19) Uani 1 1 d . . . . .
C9 C 0.4072(7) 0.7635(8) 0.5003(2) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.3615(10) 0.7179(10) 0.4741(2) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.2623(9) 0.6678(8) 0.4760(2) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.2057(7) 0.6670(7) 0.5036(2) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.3986(7) 0.8141(7) 0.5562(2) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.3449 0.8177 0.5724 0.080 Uiso 1 1 calc R U . . .
H13B H 0.4227 0.8864 0.5511 0.080 Uiso 1 1 calc R U . . .
H13C H 0.4594 0.7715 0.5632 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5188(9) 0.8099(12) 0.5000(4) 0.101(5) Uani 1 1 d . . . . .
H14A H 0.5150 0.8865 0.4955 0.152 Uiso 1 1 calc R U . . .
H14B H 0.5613 0.7743 0.4841 0.152 Uiso 1 1 calc R U . . .
H14C H 0.5523 0.7990 0.5200 0.152 Uiso 1 1 calc R U . . .
C15 C 0.4222(15) 0.7214(14) 0.4435(3) 0.136(8) Uani 1 1 d . . . . .
H15A H 0.4913 0.7566 0.4465 0.203 Uiso 1 1 calc R U . . .
H15B H 0.3804 0.7614 0.4284 0.203 Uiso 1 1 calc R U . . .
H15C H 0.4337 0.6486 0.4361 0.203 Uiso 1 1 calc R U . . .
C16 C 0.2135(12) 0.6154(10) 0.4478(2) 0.087(5) Uani 1 1 d . . . . .
H16A H 0.1584 0.6623 0.4392 0.130 Uiso 1 1 calc R U . . .
H16B H 0.1814 0.5470 0.4536 0.130 Uiso 1 1 calc R U . . .
H16C H 0.2692 0.6034 0.4324 0.130 Uiso 1 1 calc R U . . .
C17 C 0.0973(8) 0.6143(7) 0.5054(2) 0.054(3) Uani 1 1 d . . . . .
H17A H 0.1048 0.5375 0.5018 0.082 Uiso 1 1 calc R U . . .
H17B H 0.0501 0.6450 0.4898 0.082 Uiso 1 1 calc R U . . .
H17C H 0.0666 0.6262 0.5258 0.082 Uiso 1 1 calc R U . . .
C18 C -0.0386(6) 0.8649(7) 0.59855(17) 0.0319(16) Uani 1 1 d . . . . .
C19 C -0.1398(6) 0.8512(6) 0.58515(17) 0.0314(16) Uani 1 1 d . . . . .
C20 C -0.2224(6) 0.9224(7) 0.59349(17) 0.0338(17) Uani 1 1 d . . . . .
C21 C -0.2043(7) 1.0044(7) 0.61394(18) 0.0390(19) Uani 1 1 d . . . . .
C22 C -0.1010(8) 1.0196(7) 0.62617(18) 0.0402(19) Uani 1 1 d . . . . .
C23 C -0.0192(6) 0.9494(7) 0.61838(18) 0.0366(19) Uani 1 1 d . . . . .
C24 C -0.1592(7) 0.7664(7) 0.56147(19) 0.0399(19) Uani 1 1 d . . . . .
H24A H -0.1634 0.7993 0.5412 0.060 Uiso 1 1 calc R U . . .
H24B H -0.2264 0.7296 0.5660 0.060 Uiso 1 1 calc R U . . .
H24C H -0.1004 0.7149 0.5618 0.060 Uiso 1 1 calc R U . . .
C25 C -0.3307(6) 0.9083(8) 0.5780(2) 0.045(2) Uani 1 1 d . . . . .
H25A H -0.3202 0.8933 0.5562 0.068 Uiso 1 1 calc R U . . .
H25B H -0.3725 0.9739 0.5804 0.068 Uiso 1 1 calc R U . . .
H25C H -0.3688 0.8488 0.5876 0.068 Uiso 1 1 calc R U . . .
C26 C -0.2921(7) 1.0810(8) 0.6234(2) 0.051(2) Uani 1 1 d . . . . .
H26A H -0.3576 1.0638 0.6121 0.077 Uiso 1 1 calc R U . . .
H26B H -0.2703 1.1542 0.6186 0.077 Uiso 1 1 calc R U . . .
H26C H -0.3051 1.0744 0.6454 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0809(9) 1.1112(7) 0.6482(2) 0.056(2) Uani 1 1 d . . . . .
H27A H -0.0934 1.1791 0.6376 0.084 Uiso 1 1 calc R U . . .
H27B H -0.0070 1.1083 0.6554 0.084 Uiso 1 1 calc R U . . .
H27C H -0.1295 1.1052 0.6657 0.084 Uiso 1 1 calc R U . . .
C28 C 0.0928(8) 0.9651(8) 0.6316(2) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.0909 0.9541 0.6539 0.077 Uiso 1 1 calc R U . . .
H28B H 0.1174 1.0377 0.6272 0.077 Uiso 1 1 calc R U . . .
H28C H 0.1419 0.9136 0.6223 0.077 Uiso 1 1 calc R U . . .
C29 C 0.335(3) 1.132(2) 0.4130(5) 0.079(7) Uani 0.506(18) 1 d D U P A 2
H29A H 0.2674 1.1715 0.4094 0.095 Uiso 0.506(18) 1 calc R U P A 2
H29B H 0.3936 1.1843 0.4136 0.095 Uiso 0.506(18) 1 calc R U P A 2
C29A C 0.319(3) 1.1781(18) 0.4184(5) 0.063(6) Uani 0.494(18) 1 d D U P A 1
H29C H 0.3861 1.1982 0.4081 0.075 Uiso 0.494(18) 1 calc R U P A 1
H29D H 0.2731 1.2421 0.4203 0.075 Uiso 0.494(18) 1 calc R U P A 1
C30 C 0.352(2) 1.0597(18) 0.3882(5) 0.076(7) Uani 0.506(18) 1 d D U P A 2
H30A H 0.4229 1.0693 0.3787 0.092 Uiso 0.506(18) 1 calc R U P A 2
H30B H 0.2957 1.0652 0.3724 0.092 Uiso 0.506(18) 1 calc R U P A 2
C30A C 0.2643(14) 1.0944(14) 0.4016(4) 0.044(4) Uani 0.494(18) 1 d D U P A 1
H30C H 0.2659 1.1056 0.3792 0.053 Uiso 0.494(18) 1 calc R U P A 1
H30D H 0.1901 1.0831 0.4087 0.053 Uiso 0.494(18) 1 calc R U P A 1
C31 C 0.344(2) 0.956(2) 0.4062(5) 0.070(6) Uani 0.506(18) 1 d D U P A 2
H31A H 0.2699 0.9299 0.4061 0.084 Uiso 0.506(18) 1 calc R U P A 2
H31B H 0.3906 0.9014 0.3968 0.084 Uiso 0.506(18) 1 calc R U P A 2
C31A C 0.340(3) 1.006(2) 0.4122(5) 0.069(6) Uani 0.494(18) 1 d D U P A 1
H31C H 0.3035 0.9366 0.4111 0.083 Uiso 0.494(18) 1 calc R U P A 1
H31D H 0.4028 1.0037 0.3983 0.083 Uiso 0.494(18) 1 calc R U P A 1
C32 C 0.378(2) 0.977(2) 0.4370(5) 0.064(6) Uani 0.506(18) 1 d D U P A 2
H32A H 0.3510 0.9222 0.4514 0.077 Uiso 0.506(18) 1 calc R U P A 2
H32B H 0.4566 0.9815 0.4386 0.077 Uiso 0.506(18) 1 calc R U P A 2
C32A C 0.376(2) 1.0247(18) 0.4428(5) 0.047(5) Uani 0.494(18) 1 d D U P A 1
H32C H 0.4545 1.0194 0.4444 0.057 Uiso 0.494(18) 1 calc R U P A 1
H32D H 0.3427 0.9739 0.4573 0.057 Uiso 0.494(18) 1 calc R U P A 1
C33 C 0.3932(17) 1.3860(16) 0.4751(4) 0.060(4) Uani 0.5 1 d D U P B -1
H33A H 0.3320 1.4291 0.4678 0.072 Uiso 0.5 1 calc R U P B -1
H33B H 0.4219 1.3448 0.4576 0.072 Uiso 0.5 1 calc R U P B -1
C34 C 0.476(2) 1.455(2) 0.4881(5) 0.053(4) Uani 0.5 1 d D U P B -1
H34A H 0.4796 1.5253 0.4776 0.064 Uiso 0.5 1 calc R U P B -1
H34B H 0.5476 1.4212 0.4875 0.064 Uiso 0.5 1 calc R U P B -1
C35 C 0.434(2) 1.466(2) 0.5212(6) 0.057(4) Uani 0.5 1 d D U P B -1
H35A H 0.4881 1.4412 0.5362 0.068 Uiso 0.5 1 calc R U P B -1
H35B H 0.4150 1.5408 0.5259 0.068 Uiso 0.5 1 calc R U P B -1
C36 C 0.3404(17) 1.3973(17) 0.5213(5) 0.063(4) Uani 0.5 1 d D U P B -1
H36A H 0.3302 1.3646 0.5417 0.075 Uiso 0.5 1 calc R U P B -1
H36B H 0.2757 1.4385 0.5160 0.075 Uiso 0.5 1 calc R U P B -1
Li1 Li 0.2342(12) 1.0814(14) 0.4664(4) 0.052(4) Uiso 1 1 d D . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0416(3) 0.0392(3) 0.0997(5) 0.0156(4) -0.0285(3) -0.0120(3)
I2 0.0372(2) 0.0341(2) 0.0291(2) 0.0006(2) -0.0003(2) 0.0070(2)
Cd1 0.0291(3) 0.0343(3) 0.0280(2) 0.0041(2) -0.0013(2) -0.0022(3)
O1 0.081(10) 0.059(12) 0.048(8) 0.004(8) 0.019(8) -0.010(10)
O2 0.072(10) 0.049(10) 0.039(7) 0.005(7) 0.005(7) 0.010(8)
O3 0.048(6) 0.046(6) 0.077(7) 0.014(6) -0.012(8) 0.004(5)
C1 0.028(4) 0.032(4) 0.026(4) 0.009(3) -0.004(3) -0.001(3)
C2 0.030(4) 0.039(4) 0.029(4) 0.005(3) -0.002(3) -0.004(3)
C3 0.048(5) 0.043(5) 0.040(5) 0.016(4) 0.000(4) 0.015(4)
C4 0.063(6) 0.054(6) 0.041(5) 0.024(4) 0.005(5) 0.018(5)
C5 0.052(6) 0.059(6) 0.033(4) 0.018(4) 0.012(4) 0.010(5)
C6 0.027(4) 0.037(4) 0.039(5) 0.007(3) 0.002(3) -0.001(3)
C7 0.027(4) 0.023(3) 0.036(4) 0.010(3) -0.002(3) 0.006(3)
C8 0.027(4) 0.037(4) 0.048(5) 0.014(4) -0.002(4) 0.004(3)
C9 0.039(5) 0.063(6) 0.071(6) 0.032(5) 0.021(5) 0.014(4)
C10 0.081(8) 0.075(7) 0.037(6) 0.023(5) 0.027(5) 0.036(6)
C11 0.075(7) 0.051(5) 0.034(5) 0.001(4) 0.002(5) 0.033(5)
C12 0.044(5) 0.036(4) 0.039(5) 0.001(4) -0.007(4) 0.012(3)
C13 0.036(5) 0.049(5) 0.074(7) 0.014(5) -0.020(5) -0.002(4)
C14 0.047(7) 0.123(12) 0.135(12) 0.061(11) 0.029(8) -0.009(7)
C15 0.164(17) 0.159(16) 0.083(10) 0.053(10) 0.078(11) 0.087(14)
C16 0.142(13) 0.080(9) 0.039(6) -0.018(6) -0.019(7) 0.051(9)
C17 0.051(5) 0.045(5) 0.067(7) -0.004(4) -0.021(5) 0.000(4)
C18 0.032(4) 0.045(5) 0.019(4) 0.007(3) 0.001(3) -0.002(3)
C19 0.037(4) 0.032(4) 0.025(4) 0.005(3) 0.003(3) -0.003(3)
C20 0.033(4) 0.041(4) 0.028(4) 0.004(3) 0.007(3) -0.002(4)
C21 0.043(5) 0.045(5) 0.029(4) 0.005(4) 0.009(4) -0.001(4)
C22 0.049(5) 0.043(4) 0.028(4) 0.001(3) 0.005(4) -0.009(4)
C23 0.035(4) 0.045(5) 0.030(4) 0.006(3) 0.001(3) -0.009(3)
C24 0.037(4) 0.041(5) 0.042(5) 0.001(4) -0.001(4) -0.005(4)
C25 0.030(4) 0.052(5) 0.053(5) 0.002(5) 0.001(4) 0.003(4)
C26 0.060(6) 0.051(5) 0.041(5) -0.003(5) 0.006(4) 0.010(5)
C27 0.074(7) 0.049(5) 0.046(5) -0.008(4) 0.003(5) -0.017(5)
C28 0.045(5) 0.067(6) 0.041(5) -0.002(4) -0.002(4) -0.019(5)
C29 0.092(15) 0.085(13) 0.062(11) 0.014(9) 0.008(13) -0.012(14)
C29A 0.089(16) 0.060(11) 0.040(11) 0.012(9) 0.006(10) -0.009(12)
C30 0.073(14) 0.109(16) 0.047(9) 0.007(9) -0.006(10) -0.027(13)
C30A 0.044(9) 0.052(10) 0.036(8) 0.011(7) 0.010(7) 0.005(8)
C31 0.074(14) 0.088(13) 0.047(11) -0.002(9) -0.004(11) 0.015(14)
C31A 0.094(14) 0.077(13) 0.037(10) -0.005(9) 0.014(10) 0.046(12)
C32 0.057(13) 0.086(15) 0.050(11) -0.006(11) 0.006(10) 0.011(13)
C32A 0.042(10) 0.047(12) 0.052(10) -0.010(9) -0.007(9) 0.018(10)
C33 0.071(9) 0.044(8) 0.066(7) 0.001(6) -0.003(8) 0.012(7)
C34 0.056(9) 0.039(8) 0.064(11) 0.005(8) 0.014(8) 0.009(6)
C35 0.057(9) 0.047(8) 0.067(10) -0.009(7) 0.011(8) 0.018(7)
C36 0.042(8) 0.066(9) 0.080(9) 0.016(8) 0.020(8) 0.025(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cd1 2.9379(8) . ?
I1 Li1 3.001(16) 7_466 ?
I1 Li1 3.025(16) . ?
I2 Cd1 2.9268(6) 7_466 ?
I2 Cd1 2.8724(7) . ?
I2 Li1 2.871(17) . ?
Cd1 I2 2.9268(6) 7_466 ?
Cd1 C1 2.174(7) . ?
O1 C29 1.433(18) . ?
O1 C32 1.431(18) . ?
O1 Li1 1.59(2) . ?
O2 C29A 1.448(17) . ?
O2 C32A 1.437(17) . ?
O2 Li1 1.67(2) . ?
O3 C33 1.405(15) . ?
O3 C36 1.435(18) . ?
C1 C2 1.392(11) . ?
C1 C6 1.409(10) . ?
C2 C3 1.405(11) . ?
C2 C7 1.482(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(11) . ?
C6 C18 1.504(11) . ?
C7 C8 1.400(10) . ?
C7 C12 1.411(11) . ?
C8 C9 1.409(12) . ?
C8 C13 1.508(13) . ?
C9 C10 1.402(15) . ?
C9 C14 1.516(14) . ?
C10 C11 1.396(16) . ?
C10 C15 1.537(14) . ?
C11 C12 1.397(13) . ?
C11 C16 1.524(15) . ?
C12 C17 1.513(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(11) . ?
C18 C23 1.390(11) . ?
C19 C20 1.414(11) . ?
C19 C24 1.503(11) . ?
C20 C21 1.380(12) . ?
C20 C25 1.526(11) . ?
C21 C22 1.413(13) . ?
C21 C26 1.518(12) . ?
C22 C23 1.393(12) . ?
C22 C27 1.518(11) . ?
C23 C28 1.532(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.43(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.45(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.52(2) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.53(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.432(19) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.430(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.47(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.54(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.46(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Li1 I1 3.001(16) 7_466 ?
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
Cd1 I1 Li1 82.3(3) . . ?
Cd1 I1 Li1 81.5(3) . 7_466 ?
Li1 I1 Li1 83.0(5) 7_466 . ?
Cd1 I2 Cd1 89.12(2) . 7_466 ?
Li1 I2 Cd1 86.1(3) . . ?
Li1 I2 Cd1 83.9(3) . 7_466 ?
I2 Cd1 I1 97.40(2) 7_466 . ?
I2 Cd1 I1 96.50(2) . . ?
I2 Cd1 I2 90.28(2) . 7_466 ?
C1 Cd1 I1 113.50(19) . . ?
C1 Cd1 I2 124.8(2) . 7_466 ?
C1 Cd1 I2 127.4(2) . . ?
C29 O1 Li1 128(2) . . ?
C32 O1 C29 105.1(18) . . ?
C32 O1 Li1 116.4(18) . . ?
C29A O2 Li1 115.9(18) . . ?
C32A O2 C29A 106.6(17) . . ?
C32A O2 Li1 88.5(15) . . ?
C33 O3 C36 97.2(14) . . ?
C2 C1 Cd1 119.0(5) . . ?
C2 C1 C6 118.8(7) . . ?
C6 C1 Cd1 122.0(5) . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 C7 121.8(7) . . ?
C3 C2 C7 117.7(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C18 121.4(7) . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 C18 118.5(7) . . ?
C8 C7 C2 120.9(7) . . ?
C8 C7 C12 119.4(8) . . ?
C12 C7 C2 119.6(7) . . ?
C7 C8 C9 120.3(9) . . ?
C7 C8 C13 119.9(8) . . ?
C9 C8 C13 119.8(8) . . ?
C8 C9 C14 118.4(11) . . ?
C10 C9 C8 119.8(9) . . ?
C10 C9 C14 121.7(10) . . ?
C9 C10 C15 119.7(13) . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 C15 120.5(13) . . ?
C10 C11 C12 120.6(9) . . ?
C10 C11 C16 120.1(10) . . ?
C12 C11 C16 119.3(11) . . ?
C7 C12 C17 119.7(8) . . ?
C11 C12 C7 120.0(9) . . ?
C11 C12 C17 120.3(9) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C6 119.7(7) . . ?
C23 C18 C6 119.8(7) . . ?
C23 C18 C19 120.6(7) . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 C24 121.2(7) . . ?
C20 C19 C24 120.4(7) . . ?
C19 C20 C25 117.6(7) . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 C25 121.2(7) . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 C26 121.8(8) . . ?
C22 C21 C26 118.5(8) . . ?
C21 C22 C27 119.5(8) . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 C27 120.7(9) . . ?
C18 C23 C22 120.3(8) . . ?
C18 C23 C28 119.6(8) . . ?
C22 C23 C28 120.1(8) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.2 . . ?
O1 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 O1 112(2) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
O2 C29A H29C 110.9 . . ?
O2 C29A H29D 110.9 . . ?
O2 C29A C30A 104.5(16) . . ?
H29C C29A H29D 108.9 . . ?
C30A C29A H29C 110.9 . . ?
C30A C29A H29D 110.9 . . ?
C29 C30 H30A 112.2 . . ?
C29 C30 H30B 112.2 . . ?
C29 C30 C31 98.1(19) . . ?
H30A C30 H30B 109.8 . . ?
C31 C30 H30A 112.2 . . ?
C31 C30 H30B 112.2 . . ?
C29A C30A H30C 112.9 . . ?
C29A C30A H30D 112.9 . . ?
C29A C30A C31A 94.4(18) . . ?
H30C C30A H30D 110.3 . . ?
C31A C30A H30C 112.9 . . ?
C31A C30A H30D 112.9 . . ?
C30 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 C30 108(2) . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C30A C31A H31C 109.4 . . ?
C30A C31A H31D 109.4 . . ?
H31C C31A H31D 108.0 . . ?
C32A C31A C30A 111.1(17) . . ?
C32A C31A H31C 109.4 . . ?
C32A C31A H31D 109.4 . . ?
O1 C32 C31 99.9(18) . . ?
O1 C32 H32A 111.8 . . ?
O1 C32 H32B 111.8 . . ?
C31 C32 H32A 111.8 . . ?
C31 C32 H32B 111.8 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32A H32C 111.4 . . ?
O2 C32A H32D 111.4 . . ?
C31A C32A O2 101.8(17) . . ?
C31A C32A H32C 111.4 . . ?
C31A C32A H32D 111.4 . . ?
H32C C32A H32D 109.3 . . ?
O3 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
O3 C33 C34 106.3(18) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C33 C34 H34A 111.8 . . ?
C33 C34 H34B 111.8 . . ?
C33 C34 C35 100(2) . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34A 111.8 . . ?
C35 C34 H34B 111.8 . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C36 C35 C34 103(2) . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
O3 C36 C35 105.4(17) . . ?
O3 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
I1 Li1 I1 96.1(5) 7_466 . ?
I2 Li1 I1 97.2(4) . 7_466 ?
I2 Li1 I1 94.6(5) . . ?
O1 Li1 I1 118.5(11) . 7_466 ?
O1 Li1 I1 124.9(11) . . ?
O1 Li1 I2 119.3(11) . . ?
O2 Li1 I1 101.9(9) . 7_466 ?
O2 Li1 I1 111.9(9) . . ?
O2 Li1 I2 145.1(11) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 C1 C2 C3 173.7(6) . . . . ?
Cd1 C1 C2 C7 -7.8(10) . . . . ?
Cd1 C1 C6 C5 -173.3(7) . . . . ?
Cd1 C1 C6 C18 6.0(11) . . . . ?
O1 C29 C30 C31 5(3) . . . . ?
O2 C29A C30A C31A -44(2) . . . . ?
O3 C33 C34 C35 -34.4(19) . . . . ?
C1 C2 C3 C4 0.3(14) . . . . ?
C1 C2 C7 C8 96.9(9) . . . . ?
C1 C2 C7 C12 -82.5(10) . . . . ?
C1 C6 C18 C19 80.5(10) . . . . ?
C1 C6 C18 C23 -100.0(9) . . . . ?
C2 C1 C6 C5 2.1(12) . . . . ?
C2 C1 C6 C18 -178.5(7) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C2 C7 C8 C9 -178.4(7) . . . . ?
C2 C7 C8 C13 1.5(11) . . . . ?
C2 C7 C12 C11 178.2(7) . . . . ?
C2 C7 C12 C17 -1.5(11) . . . . ?
C3 C2 C7 C8 -84.7(10) . . . . ?
C3 C2 C7 C12 95.9(9) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C4 C5 C6 C1 -0.8(14) . . . . ?
C4 C5 C6 C18 179.9(9) . . . . ?
C5 C6 C18 C19 -100.1(9) . . . . ?
C5 C6 C18 C23 79.4(10) . . . . ?
C6 C1 C2 C3 -1.9(12) . . . . ?
C6 C1 C2 C7 176.6(7) . . . . ?
C6 C18 C19 C20 176.5(7) . . . . ?
C6 C18 C19 C24 -6.2(11) . . . . ?
C6 C18 C23 C22 -177.1(7) . . . . ?
C6 C18 C23 C28 3.0(11) . . . . ?
C7 C2 C3 C4 -178.2(9) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C7 C8 C9 C14 -176.5(9) . . . . ?
C8 C7 C12 C11 -1.2(11) . . . . ?
C8 C7 C12 C17 179.1(7) . . . . ?
C8 C9 C10 C11 -3.1(15) . . . . ?
C8 C9 C10 C15 178.1(10) . . . . ?
C9 C10 C11 C12 3.0(14) . . . . ?
C9 C10 C11 C16 -178.4(9) . . . . ?
C10 C11 C12 C7 -0.8(13) . . . . ?
C10 C11 C12 C17 178.9(8) . . . . ?
C12 C7 C8 C9 1.0(11) . . . . ?
C12 C7 C8 C13 -179.1(7) . . . . ?
C13 C8 C9 C10 -178.8(9) . . . . ?
C13 C8 C9 C14 3.6(13) . . . . ?
C14 C9 C10 C11 174.5(10) . . . . ?
C14 C9 C10 C15 -4.3(16) . . . . ?
C15 C10 C11 C12 -178.2(10) . . . . ?
C15 C10 C11 C16 0.3(15) . . . . ?
C16 C11 C12 C7 -179.4(8) . . . . ?
C16 C11 C12 C17 0.3(13) . . . . ?
C18 C19 C20 C21 0.9(11) . . . . ?
C18 C19 C20 C25 178.3(7) . . . . ?
C19 C18 C23 C22 2.4(12) . . . . ?
C19 C18 C23 C28 -177.5(7) . . . . ?
C19 C20 C21 C22 1.8(12) . . . . ?
C19 C20 C21 C26 -179.5(7) . . . . ?
C20 C21 C22 C23 -2.4(12) . . . . ?
C20 C21 C22 C27 178.8(8) . . . . ?
C21 C22 C23 C18 0.3(12) . . . . ?
C21 C22 C23 C28 -179.8(8) . . . . ?
C23 C18 C19 C20 -3.0(11) . . . . ?
C23 C18 C19 C24 174.3(7) . . . . ?
C24 C19 C20 C21 -176.4(7) . . . . ?
C24 C19 C20 C25 1.0(11) . . . . ?
C25 C20 C21 C22 -175.6(7) . . . . ?
C25 C20 C21 C26 3.2(12) . . . . ?
C26 C21 C22 C23 178.8(8) . . . . ?
C26 C21 C22 C27 0.0(12) . . . . ?
C27 C22 C23 C18 179.1(8) . . . . ?
C27 C22 C23 C28 -0.9(12) . . . . ?
C29 O1 C32 C31 -36(3) . . . . ?
C29 O1 Li1 I1 -143(2) . . . . ?
C29 O1 Li1 I1 -21(3) . . . 7_466 ?
C29 O1 Li1 I2 97(2) . . . . ?
C29 O1 Li1 O2 -76(3) . . . . ?
C29 C30 C31 C32 -29(3) . . . . ?
C29A O2 C32A C31A -18(3) . . . . ?
C29A O2 Li1 I1 -154.3(13) . . . . ?
C29A O2 Li1 I1 -52.7(16) . . . 7_466 ?
C29A O2 Li1 I2 69(2) . . . . ?
C29A O2 Li1 O1 80(3) . . . . ?
C29A C30A C31A C32A 35(3) . . . . ?
C30 C31 C32 O1 41(3) . . . . ?
C30A C31A C32A O2 -11(3) . . . . ?
C32 O1 C29 C30 20(3) . . . . ?
C32 O1 Li1 I1 77(2) . . . . ?
C32 O1 Li1 I1 -161.1(14) . . . 7_466 ?
C32 O1 Li1 I2 -43(2) . . . . ?
C32 O1 Li1 O2 144(3) . . . . ?
C32A O2 C29A C30A 43(3) . . . . ?
C32A O2 Li1 I1 98.0(12) . . . . ?
C32A O2 Li1 I1 -160.4(10) . . . 7_466 ?
C32A O2 Li1 I2 -39(2) . . . . ?
C32A O2 Li1 O1 -28(2) . . . . ?
C33 O3 C36 C35 -49(2) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C35 C36 O3 28(2) . . . . ?
C36 O3 C33 C34 51.9(17) . . . . ?
Li1 O1 C29 C30 -124(3) . . . . ?
Li1 O1 C32 C31 113(2) . . . . ?
Li1 O2 C29A C30A -54(2) . . . . ?
Li1 O2 C32A C31A 99(2) . . . . ?
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_shelx_res_checksum 6665
_shelx_res_file
;
TITL
CELL 0.71073 12.5363 12.5363 43.6683 90 90 90
ZERR 4 0.0004 0.0004 0.002 0 0 0
LATT -1
SYMM 0.5-Y,0.5+X,0.25+Z
SYMM -X,-Y,0.5+Z
SYMM 0.5+Y,0.5-X,0.75+Z
SYMM 0.5+X,0.5-Y,0.75-Z
SYMM 0.5-X,0.5+Y,0.25-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,0.5-Z
SFAC C H Cd I Li O
UNIT 272 360 8 16 8 12
EQIV $1 -1+Y,1+X,1-Z
SADI O1 Li1 O2 Li1
SADI O2 C32A O1 C32 O1 C29 O2 C29A
SADI C30 C29 C29A C30A C31A C32A C31 C32
SADI C31A C30A C30 C31
SADI O3 C33 O3 C33_$1 O3_$1 C33 O3_$1 C33_$1
SADI O3 C36 O3 C33 O2 C29A O2 C32A O1 C29 O1 C32
SADI C31A C32A C31 C32 C29A C30A C30 C29 C36 C35 C33 C34
SADI C35 C34 C31A C30A C30 C31
DELU O2 C32A C30A C31A C29A O1 C32 C29 C31 C30
DELU 0.005 0.005 C34 O3 C33 C36 C35
SIMU O2 C32A C30A C31A C29A O1 C32 C29 C31 C30
SIMU 0.01 0.02 1.7 C34 O3 C33 C36 C35
L.S. 9 0 0 511
PLAN 20
TEMP -183(2)
FREE C29 Li1
FREE C29A Li1
FREE C32 Li1
FREE C32A Li1
FREE Li1 H32d
BOND
BOND $H
HTAB
CONF
MORE -3
fmap 2
acta
OMIT 1 1 33
REM Z:/FRAMES/CDTBLC_sent%20for%20check/cdtblc.hkl
WGHT 0.016200 25.713001
FVAR 0.03198 0.49401
I1 4 0.265176 1.080961 0.535118 11.00000 0.04160 0.03923 =
0.09973 0.01556 -0.02854 -0.01203
I2 4 0.078116 0.913807 0.466790 11.00000 0.03719 0.03409 =
0.02907 0.00060 -0.00030 0.00698
CD1 3 0.090267 0.925276 0.532392 11.00000 0.02911 0.03433 =
0.02796 0.00407 -0.00131 -0.00216
PART 2
O1 6 0.328240 1.078256 0.441901 -21.00000 0.08081 0.05917 =
0.04820 0.00364 0.01915 -0.01031
PART 0
PART 1
O2 6 0.339748 1.131878 0.448176 21.00000 0.07162 0.04916 =
0.03942 0.00486 0.00522 0.01011
PART 0
PART -1
O3 6 0.361221 1.316938 0.498680 10.50000 0.04769 0.04622 =
0.07710 0.01383 -0.01203 0.00447
PART 0
C1 1 0.108904 0.793460 0.564289 11.00000 0.02826 0.03249 =
0.02563 0.00890 -0.00426 -0.00099
C2 1 0.187426 0.717331 0.558735 11.00000 0.02961 0.03924 =
0.02912 0.00549 -0.00162 -0.00407
C3 1 0.208566 0.637172 0.580373 11.00000 0.04779 0.04259 =
0.04046 0.01551 -0.00029 0.01461
AFIX 43
H3 2 0.262458 0.585662 0.576469 11.00000 -1.20000
AFIX 0
C4 1 0.150388 0.633156 0.607630 11.00000 0.06266 0.05444 =
0.04065 0.02355 0.00487 0.01815
AFIX 43
H4 2 0.165430 0.579763 0.622452 11.00000 -1.20000
AFIX 0
C5 1 0.071398 0.706697 0.612900 11.00000 0.05209 0.05922 =
0.03293 0.01847 0.01231 0.01022
AFIX 43
H5 2 0.031295 0.703202 0.631332 11.00000 -1.20000
AFIX 0
C6 1 0.049116 0.786680 0.591528 11.00000 0.02724 0.03704 =
0.03932 0.00666 0.00175 -0.00087
C7 1 0.249364 0.715826 0.529837 11.00000 0.02698 0.02263 =
0.03561 0.00957 -0.00200 0.00633
C8 1 0.350384 0.763143 0.528117 11.00000 0.02682 0.03746 =
0.04847 0.01358 -0.00221 0.00415
C9 1 0.407179 0.763478 0.500282 11.00000 0.03882 0.06272 =
0.07148 0.03205 0.02069 0.01376
C10 1 0.361531 0.717865 0.474063 11.00000 0.08056 0.07511 =
0.03678 0.02283 0.02701 0.03560
C11 1 0.262312 0.667753 0.476014 11.00000 0.07477 0.05093 =
0.03437 0.00137 0.00168 0.03265
C12 1 0.205697 0.666956 0.503578 11.00000 0.04416 0.03560 =
0.03914 0.00052 -0.00663 0.01167
C13 1 0.398561 0.814148 0.556168 11.00000 0.03619 0.04889 =
0.07394 0.01364 -0.02037 -0.00225
AFIX 137
H13A 2 0.344875 0.817664 0.572450 11.00000 -1.50000
H13B 2 0.422706 0.886400 0.551133 11.00000 -1.50000
H13C 2 0.459411 0.771526 0.563152 11.00000 -1.50000
AFIX 0
C14 1 0.518810 0.809949 0.499956 11.00000 0.04654 0.12339 =
0.13452 0.06136 0.02875 -0.00880
AFIX 137
H14A 2 0.515014 0.886495 0.495532 11.00000 -1.50000
H14B 2 0.561295 0.774348 0.484131 11.00000 -1.50000
H14C 2 0.552286 0.799047 0.519993 11.00000 -1.50000
AFIX 0
C15 1 0.422223 0.721429 0.443497 11.00000 0.16398 0.15923 =
0.08348 0.05292 0.07821 0.08736
AFIX 137
H15A 2 0.491258 0.756564 0.446517 11.00000 -1.50000
H15B 2 0.380365 0.761427 0.428417 11.00000 -1.50000
H15C 2 0.433742 0.648569 0.436067 11.00000 -1.50000
AFIX 0
C16 1 0.213472 0.615449 0.447797 11.00000 0.14216 0.07991 =
0.03888 -0.01823 -0.01855 0.05057
AFIX 137
H16A 2 0.158420 0.662273 0.439244 11.00000 -1.50000
H16B 2 0.181414 0.547044 0.453568 11.00000 -1.50000
H16C 2 0.269181 0.603399 0.432438 11.00000 -1.50000
AFIX 0
C17 1 0.097277 0.614271 0.505400 11.00000 0.05057 0.04535 =
0.06733 -0.00442 -0.02076 0.00040
AFIX 137
H17A 2 0.104842 0.537486 0.501794 11.00000 -1.50000
H17B 2 0.050142 0.645032 0.489826 11.00000 -1.50000
H17C 2 0.066633 0.626177 0.525761 11.00000 -1.50000
AFIX 0
C18 1 -0.038559 0.864874 0.598550 11.00000 0.03165 0.04468 =
0.01935 0.00718 0.00093 -0.00223
C19 1 -0.139831 0.851249 0.585145 11.00000 0.03681 0.03245 =
0.02501 0.00514 0.00270 -0.00339
C20 1 -0.222372 0.922445 0.593489 11.00000 0.03266 0.04050 =
0.02822 0.00425 0.00745 -0.00175
C21 1 -0.204255 1.004404 0.613943 11.00000 0.04308 0.04460 =
0.02941 0.00511 0.00906 -0.00058
C22 1 -0.101006 1.019599 0.626169 11.00000 0.04928 0.04322 =
0.02797 0.00074 0.00456 -0.00908
C23 1 -0.019207 0.949438 0.618384 11.00000 0.03512 0.04510 =
0.02956 0.00581 0.00123 -0.00895
C24 1 -0.159204 0.766379 0.561472 11.00000 0.03656 0.04113 =
0.04215 0.00053 -0.00067 -0.00450
AFIX 137
H24A 2 -0.163436 0.799299 0.541153 11.00000 -1.50000
H24B 2 -0.226392 0.729637 0.565982 11.00000 -1.50000
H24C 2 -0.100413 0.714872 0.561848 11.00000 -1.50000
AFIX 0
C25 1 -0.330671 0.908337 0.578042 11.00000 0.03046 0.05158 =
0.05304 0.00249 0.00064 0.00298
AFIX 137
H25A 2 -0.320243 0.893259 0.556226 11.00000 -1.50000
H25B 2 -0.372507 0.973879 0.580356 11.00000 -1.50000
H25C 2 -0.368798 0.848815 0.587626 11.00000 -1.50000
AFIX 0
C26 1 -0.292102 1.081006 0.623369 11.00000 0.06031 0.05131 =
0.04139 -0.00335 0.00577 0.01036
AFIX 137
H26A 2 -0.357591 1.063848 0.612148 11.00000 -1.50000
H26B 2 -0.270329 1.154246 0.618627 11.00000 -1.50000
H26C 2 -0.305098 1.074376 0.645416 11.00000 -1.50000
AFIX 0
C27 1 -0.080949 1.111158 0.648173 11.00000 0.07396 0.04900 =
0.04600 -0.00757 0.00326 -0.01695
AFIX 137
H27A 2 -0.093366 1.179057 0.637638 11.00000 -1.50000
H27B 2 -0.007010 1.108308 0.655412 11.00000 -1.50000
H27C 2 -0.129521 1.105222 0.665674 11.00000 -1.50000
AFIX 0
C28 1 0.092840 0.965112 0.631644 11.00000 0.04536 0.06726 =
0.04133 -0.00156 -0.00204 -0.01893
AFIX 137
H28A 2 0.090914 0.954060 0.653853 11.00000 -1.50000
H28B 2 0.117430 1.037712 0.627238 11.00000 -1.50000
H28C 2 0.141852 0.913590 0.622322 11.00000 -1.50000
AFIX 0
PART 2
C29 1 0.334521 1.131868 0.412980 -21.00000 0.09163 0.08472 =
0.06175 0.01446 0.00787 -0.01176
AFIX 23
H29A 2 0.267366 1.171493 0.409390 -21.00000 -1.20000
H29B 2 0.393550 1.184283 0.413603 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C29A 1 0.318765 1.178072 0.418400 21.00000 0.08891 0.05971 =
0.03995 0.01160 0.00626 -0.00917
AFIX 23
H29C 2 0.386130 1.198243 0.408083 21.00000 -1.20000
H29D 2 0.273057 1.242143 0.420263 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C30 1 0.351856 1.059677 0.388250 -21.00000 0.07314 0.10919 =
0.04658 0.00681 -0.00600 -0.02679
AFIX 23
H30A 2 0.422907 1.069316 0.378749 -21.00000 -1.20000
H30B 2 0.295681 1.065181 0.372394 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C30A 1 0.264338 1.094417 0.401607 21.00000 0.04356 0.05178 =
0.03628 0.01068 0.01033 0.00522
AFIX 23
H30C 2 0.265900 1.105638 0.379171 21.00000 -1.20000
H30D 2 0.190142 1.083105 0.408659 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C31 1 0.344315 0.956392 0.406230 -21.00000 0.07426 0.08845 =
0.04691 -0.00201 -0.00415 0.01489
AFIX 23
H31A 2 0.269933 0.929868 0.406113 -21.00000 -1.20000
H31B 2 0.390551 0.901416 0.396812 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C31A 1 0.340356 1.006365 0.412157 21.00000 0.09428 0.07746 =
0.03651 -0.00518 0.01373 0.04605
AFIX 23
H31C 2 0.303522 0.936613 0.411069 21.00000 -1.20000
H31D 2 0.402758 1.003700 0.398284 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C32 1 0.377947 0.976922 0.437001 -21.00000 0.05714 0.08558 =
0.05030 -0.00641 0.00582 0.01129
AFIX 23
H32A 2 0.350993 0.922219 0.451405 -21.00000 -1.20000
H32B 2 0.456579 0.981504 0.438635 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C32A 1 0.375889 1.024728 0.442829 21.00000 0.04214 0.04725 =
0.05209 -0.00992 -0.00659 0.01772
AFIX 23
H32C 2 0.454486 1.019440 0.444423 21.00000 -1.20000
H32D 2 0.342720 0.973921 0.457340 21.00000 -1.20000
AFIX 0
PART 0
PART -1
C33 1 0.393207 1.385956 0.475054 10.50000 0.07079 0.04415 =
0.06567 0.00074 -0.00274 0.01180
AFIX 23
H33A 2 0.332041 1.429074 0.467815 10.50000 -1.20000
H33B 2 0.421933 1.344790 0.457553 10.50000 -1.20000
AFIX 0
C34 1 0.476423 1.455374 0.488142 10.50000 0.05619 0.03880 =
0.06447 0.00502 0.01421 0.00866
AFIX 23
H34A 2 0.479613 1.525261 0.477625 10.50000 -1.20000
H34B 2 0.547566 1.421165 0.487520 10.50000 -1.20000
AFIX 0
C35 1 0.434402 1.466020 0.521155 10.50000 0.05673 0.04713 =
0.06668 -0.00935 0.01089 0.01776
AFIX 23
H35A 2 0.488086 1.441182 0.536175 10.50000 -1.20000
H35B 2 0.415050 1.540803 0.525866 10.50000 -1.20000
AFIX 0
C36 1 0.340421 1.397295 0.521297 10.50000 0.04187 0.06581 =
0.08046 0.01587 0.02046 0.02498
AFIX 23
H36A 2 0.330173 1.364591 0.541721 10.50000 -1.20000
H36B 2 0.275666 1.438486 0.515952 10.50000 -1.20000
AFIX 0
PART 0
LI1 5 0.234234 1.081401 0.466420 11.00000 0.05249
HKLF 4
REM
REM R1 = 0.0408 for 6625 Fo > 4sig(Fo) and 0.0510 for all 7621 data
REM 430 parameters refined using 271 restraints
END
WGHT 0.0162 25.7148
REM Instructions for potential hydrogen bonds
HTAB C29A I1_$1
REM Highest difference peak 0.903, deepest hole -0.947, 1-sigma level 0.094
Q1 1 0.2855 1.1920 0.4834 11.00000 0.05 0.90
Q2 1 -0.0810 1.0858 0.5985 11.00000 0.05 0.90
Q3 1 0.2755 1.0931 0.4689 11.00000 0.05 0.81
Q4 1 0.2605 1.4351 0.5335 11.00000 0.05 0.69
Q5 1 0.0543 0.8986 0.4808 11.00000 0.05 0.63
Q6 1 0.2248 0.5889 0.6509 11.00000 0.05 0.63
Q7 1 -0.0819 0.7178 0.5456 11.00000 0.05 0.60
Q8 1 0.2460 1.4380 0.4673 11.00000 0.05 0.59
Q9 1 -0.2593 0.9357 0.5229 11.00000 0.05 0.57
Q10 1 0.0546 0.8915 0.5326 11.00000 0.05 0.57
Q11 1 0.3587 1.3197 0.4903 11.00000 0.05 0.56
Q12 1 0.2653 1.0407 0.5121 11.00000 0.05 0.56
Q13 1 -0.2185 0.9034 0.5257 11.00000 0.05 0.54
Q14 1 0.0964 0.9170 0.5973 11.00000 0.05 0.53
Q15 1 0.0243 0.8704 0.4667 11.00000 0.05 0.53
Q16 1 0.4228 1.3810 0.4673 11.00000 0.05 0.51
Q17 1 0.3193 1.0204 0.5328 11.00000 0.05 0.51
Q18 1 0.0407 0.9139 0.4560 11.00000 0.05 0.50
Q19 1 0.3687 1.0607 0.4193 11.00000 0.05 0.50
Q20 1 -0.2627 0.9416 0.5448 11.00000 0.05 0.50
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number 2013-2
_database_code_depnum_ccdc_archive 'CCDC 956481'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
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# from this site to visualise CIF-encoded structures and
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#
data_2.0.25C6H14
# cdbg2g
_nottingham_internal_coll_name CDBG2G
_nottingham_internal_coll_number 9915
_nottingham_internal_coll_client BG2/DLK
_nottingham_internal_coll_date 10/6/2010
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time '60 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_type hemisphere
_nottingham_internal_coll_user BMG
_nottingham_internal_process_date 11/06/2010
_nottingham_internal_process_user BMG
_nottingham_internal_refinement_date 15/04/2013
_nottingham_internal_refinement_user BMG
_nottingham_internal_validation_date 16/05/2013
_nottingham_internal_validation_user WL
_nottingham_internal_archive_date ?
_audit_creation_date 2013-05-16
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_refine_special_details
;
The Cl4 and Cl8 sites were found to be partially occupied by I4 and I8 in a
68:32 ratio. The C92-C100 and C125-C133 mesityl groups were each disordered
over two positions, and the occupancies competitively refined to a 52:48
and 35:65 ratio, respectively. The bond lengths and angles in the disordered
mesityl groups were restrained to be approximately equal. C74 and C75 of the
Li1-bound THF molecule were disordered over two positions - their occupancies
were competitively refined to a 50:50 ratio. C169 of the Li2-bound THF molecule
was also disordered over two positions, with their occupancies in an 81:19
ratio. A global rigid bond restraint was applied to all atoms.
;
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C76 H83 Cd3 Cl3.68 I0.32 Li O, 0.25(C6 H14)'
_chemical_formula_sum 'C77.50 H86.50 Cd3 Cl3.68 I0.32 Li O'
_chemical_formula_weight 1548.74
_chemical_melting_point ?
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'
Cd Cd -0.8075 1.2024 '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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 13.8697(7)
_cell_length_b 14.0269(7)
_cell_length_c 42.588(2)
_cell_angle_alpha 84.2460(10)
_cell_angle_beta 80.7940(10)
_cell_angle_gamma 62.9260(10)
_cell_volume 7279.0(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used ?
_cell_measurement_temperature 90(2)
_cell_measurement_theta_max 27.57
_cell_measurement_theta_min 2.22
_exptl_absorpt_coefficient_mu 1.179
_exptl_absorpt_correction_T_max 0.910
_exptl_absorpt_correction_T_min 0.868
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS 2007/2'
_exptl_crystal_colour COLOURLESS
_exptl_crystal_density_diffrn 1.413
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 3143
_exptl_crystal_size_min 0.08
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_max 0.13
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0566
_diffrn_reflns_av_unetI/netI 0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 50
_diffrn_reflns_limit_l_min -50
_diffrn_reflns_number 54094
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.027
_diffrn_reflns_theta_min 1.869
_diffrn_ambient_temperature 90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method \w
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'normal-focus sealed tube'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 23386
_reflns_number_total 25643
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max 1.755
_refine_diff_density_min -0.900
_refine_diff_density_rms 0.115
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.282
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1853
_refine_ls_number_reflns 25643
_refine_ls_number_restraints 2249
_refine_ls_R_factor_all 0.0820
_refine_ls_R_factor_gt 0.0744
_refine_ls_restrained_S_all 1.263
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+43.9197P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1479
_refine_ls_wR_factor_ref 0.1510
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
Cd1-Cl4 = Cd2-Cl4 = Cd3-Cl4
2.7 with sigma of 0.01
Cd1-I4 = Cd2-I4 = Cd3-I4
2.98 with sigma of 0.01
Cd4-Cl8 = Cd5-Cl8 = Cd6-Cl8
2.7 with sigma of 0.01
Cd4-I8 = Cd5-I8 = Cd6-I8
2.98 with sigma of 0.01
C170-O2 \\sim O2-C167
with sigma of 0.02
C76-O1 \\sim O1-C73
with sigma of 0.02
C75A-C76 \\sim C76-C75
with sigma of 0.02
C74-C73 \\sim C73-C74A
with sigma of 0.02
C75-C74 \\sim C74A-C75A
with sigma of 0.02
C74-O1 \\sim O1-C74A
with sigma of 0.02
C75-C73 \\sim C73-C75A
with sigma of 0.02
C74-C76 \\sim C74A-C76
with sigma of 0.02
C75A-O1 \\sim O1-C75
with sigma of 0.02
C172-C170 \\sim C170-C169
with sigma of 0.02
C171-C167 \\sim C167-C168
with sigma of 0.02
C172-C171 \\sim C169-C168
with sigma of 0.02
C169-O2 \\sim O2-C172
with sigma of 0.02
O2-C171 \\sim O2-C168
with sigma of 0.02
C170-C171 \\sim C170-C168
with sigma of 0.02
C167-C169 \\sim C167-C172
with sigma of 0.02
C201-C206 \\sim C201-C203 \\sim C206-C203 \\sim C202-C204 \\sim C203-C205
with sigma of 0.02
C206-C202 \\sim C202-C201 \\sim C203-C202 \\sim C204-C203 \\sim C205-C204
with sigma of 0.02
3. Rigid bond restraints
All non-hydrogen atoms
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Others
Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(H76C)=Sof(H76D)=1-FVAR(1)
Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H76A)=Sof(H76B)=FVAR(1)
Sof(H16L)=Sof(H16M)=Sof(H17C)=Sof(H17D)=Sof(C171)=Sof(H17E)=Sof(H17F)=
Sof(C172)=Sof(H17G)=Sof(H17H)=1-FVAR(2)
Sof(H16J)=Sof(H16K)=Sof(C168)=Sof(H16N)=Sof(H16O)=Sof(C169)=Sof(H16P)=
Sof(H16Q)=Sof(H17A)=Sof(H17B)=FVAR(2)
Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=1-FVAR(3)
Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(3)
Sof(C134)=Sof(C135)=Sof(C136)=Sof(H136)=Sof(C137)=Sof(C138)=Sof(H138)=
Sof(C139)=Sof(C140)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C141)=Sof(H14D)=
Sof(H14E)=Sof(H14F)=Sof(C142)=Sof(H14G)=Sof(H14H)=Sof(H14I)=1-FVAR(4)
Sof(C125)=Sof(C126)=Sof(C127)=Sof(H127)=Sof(C128)=Sof(C129)=Sof(H129)=
Sof(C130)=Sof(C131)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C132)=Sof(H13D)=
Sof(H13E)=Sof(H13F)=Sof(C133)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(4)
Sof(C101)=Sof(C102)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(C105)=Sof(H105)=
Sof(C106)=Sof(C107)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C108)=Sof(H10G)=
Sof(H10H)=Sof(H10I)=Sof(C109)=Sof(H10J)=Sof(H10K)=Sof(H10L)=1-FVAR(5)
Sof(C92)=Sof(C93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(C96)=Sof(H96)=Sof(C97)=
Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(5)
Sof(I4)=1-FVAR(6)
Sof(Cl4)=FVAR(6)
Sof(I8)=1-FVAR(7)
Sof(Cl8)=FVAR(7)
Fixed Sof: C203(0.5) H20A(0.5) H20B(0.5) C204(0.5) H20C(0.5) H20D(0.5)
C205(0.5) H20E(0.5) H20F(0.5) H20G(0.5) C202(0.5) H202(0.5) C201(0.5)
H20H(0.5) H20I(0.5) H20J(0.5) C206(0.5) H20K(0.5) H20L(0.5) H20M(0.5)
6.a Ternary CH refined with riding coordinates:
C202(H202)
6.b Secondary CH2 refined with riding coordinates:
C73(H73A,H73B), C73(H73C,H73D), C74(H74A,H74B), C74A(H74C,H74D), C75(H75A,
H75B), C75A(H75C,H75D), C76(H76A,H76B), C76(H76C,H76D), C167(H16J,H16K),
C167(H16L,H16M), C168(H16N,H16O), C169(H16P,H16Q), C170(H17A,H17B), C170(H17C,
H17D), C171(H17E,H17F), C172(H17G,H17H), C203(H20A,H20B), C204(H20C,H20D)
6.c Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C27(H27),
C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44), C51(H51), C52(H52),
C53(H53), C57(H57), C59(H59), C66(H66), C68(H68), C79(H79), C80(H80),
C81(H81), C85(H85), C87(H87), C94(H94), C96(H96), C103(H103), C105(H105),
C112(H112), C113(H113), C114(H114), C118(H118), C120(H120), C127(H127),
C129(H129), C136(H136), C138(H138), C145(H145), C146(H146), C147(H147),
C151(H151), C153(H153), C160(H160), C162(H162)
6.d Idealised Me refined as rotating group:
C13(H13J,H13K,H13L), C14(H14J,H14K,H14L), C15(H15J,H15K,H15L), C22(H22A,H22B,
H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
C48(H48A,H48B,H48C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C89(H89A,
H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C98(H98A,H98B,H98C),
C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C107(H10D,H10E,H10F), C108(H10G,
H10H,H10I), C109(H10J,H10K,H10L), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F),
C124(H12G,H12H,H12I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C133(H13G,
H13H,H13I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I),
C155(H15A,H15B,H15C), C156(H15D,H15E,H15F), C157(H15G,H15H,H15I), C164(H16A,
H16B,H16C), C165(H16D,H16E,H16F), C166(H16G,H16H,H16I), C205(H20E,H20F,H20G),
C201(H20H,H20I,H20J), C206(H20K,H20L,H20M)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45775(4) 0.30324(4) 0.34761(2) 0.02923(13) Uani 1 1 d D U . . .
Cd2 Cd 0.73599(4) 0.25130(4) 0.36999(2) 0.03029(13) Uani 1 1 d D U . . .
Cd3 Cd 0.65718(4) 0.02249(4) 0.37382(2) 0.03033(13) Uani 1 1 d D U . . .
Li1 Li 0.5323(12) 0.2280(14) 0.4215(3) 0.053(3) Uani 1 1 d . U . . .
Cl1 Cl 0.45598(16) 0.16280(15) 0.38998(5) 0.0394(4) Uani 1 1 d . U . . .
Cl2 Cl 0.53185(15) 0.37569(14) 0.38766(5) 0.0380(4) Uani 1 1 d . U . . .
Cl3 Cl 0.71925(15) 0.10952(15) 0.41205(4) 0.0340(4) Uani 1 1 d . U . . .
Cl4 Cl 0.6672(6) 0.1682(6) 0.33017(15) 0.0250(13) Uani 0.702(3) 1 d D U P A 1
I4 I 0.6817(4) 0.1604(4) 0.32203(10) 0.0252(9) Uani 0.298(3) 1 d D U P A 2
C1 C 0.3194(5) 0.3881(5) 0.32289(16) 0.0240(13) Uani 1 1 d . U . . .
C2 C 0.2989(5) 0.3410(5) 0.29897(16) 0.0239(13) Uani 1 1 d . U . . .
C3 C 0.2086(6) 0.4015(5) 0.28255(17) 0.0278(14) Uani 1 1 d . U . . .
H3 H 0.1952 0.3695 0.2662 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1390(6) 0.5065(6) 0.28980(17) 0.0295(14) Uani 1 1 d . U . . .
H4 H 0.0790 0.5462 0.2782 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1558(5) 0.5549(5) 0.31400(17) 0.0264(14) Uani 1 1 d . U . . .
H5 H 0.1072 0.6270 0.3192 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2468(5) 0.4944(5) 0.33090(16) 0.0248(13) Uani 1 1 d . U . . .
C7 C 0.3733(5) 0.2266(5) 0.29006(16) 0.0247(13) Uani 1 1 d . U . . .
C8 C 0.3408(6) 0.1465(6) 0.30102(18) 0.0309(14) Uani 1 1 d . U . . .
C9 C 0.4063(6) 0.0423(6) 0.29067(18) 0.0329(15) Uani 1 1 d . U . . .
H9 H 0.3850 -0.0123 0.2981 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5016(6) 0.0163(6) 0.26988(18) 0.0348(15) Uani 1 1 d . U . . .
C11 C 0.5330(6) 0.0956(6) 0.26007(17) 0.0322(15) Uani 1 1 d . U . . .
H11 H 0.6001 0.0779 0.2466 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4698(6) 0.2001(6) 0.26927(16) 0.0295(14) Uani 1 1 d . U . . .
C13 C 0.2392(7) 0.1693(6) 0.3244(2) 0.046(2) Uani 1 1 d . U . . .
H13J H 0.1747 0.2192 0.3144 0.069 Uiso 1 1 calc R U . . .
H13K H 0.2428 0.2011 0.3433 0.069 Uiso 1 1 calc R U . . .
H13L H 0.2342 0.1023 0.3305 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5695(7) -0.0991(6) 0.2590(2) 0.047(2) Uani 1 1 d . U . . .
H14J H 0.5297 -0.1160 0.2452 0.070 Uiso 1 1 calc R U . . .
H14K H 0.5829 -0.1482 0.2777 0.070 Uiso 1 1 calc R U . . .
H14L H 0.6394 -0.1069 0.2473 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5079(7) 0.2834(7) 0.25679(19) 0.0399(18) Uani 1 1 d . U . . .
H15J H 0.5736 0.2695 0.2661 0.060 Uiso 1 1 calc R U . . .
H15K H 0.4502 0.3547 0.2626 0.060 Uiso 1 1 calc R U . . .
H15L H 0.5249 0.2801 0.2336 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2638(5) 0.5471(5) 0.35684(17) 0.0275(13) Uani 1 1 d . U . . .
C17 C 0.2337(6) 0.5275(6) 0.38904(17) 0.0296(14) Uani 1 1 d . U . . .
C18 C 0.2563(7) 0.5747(6) 0.4124(2) 0.0406(16) Uani 1 1 d . U . . .
H18 H 0.2365 0.5610 0.4341 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3073(7) 0.6416(7) 0.4046(2) 0.0459(17) Uani 1 1 d . U . . .
C20 C 0.3356(7) 0.6599(6) 0.3730(2) 0.0409(16) Uani 1 1 d . U . . .
H20 H 0.3695 0.7058 0.3674 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3164(6) 0.6134(6) 0.34864(19) 0.0320(14) Uani 1 1 d . U . . .
C22 C 0.1747(6) 0.4597(6) 0.39845(19) 0.0380(17) Uani 1 1 d . U . . .
H22A H 0.2172 0.3895 0.3888 0.057 Uiso 1 1 calc R U . . .
H22B H 0.1028 0.4951 0.3910 0.057 Uiso 1 1 calc R U . . .
H22C H 0.1656 0.4503 0.4217 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3335(9) 0.6892(8) 0.4305(3) 0.066(3) Uani 1 1 d . U . . .
H23A H 0.4118 0.6505 0.4322 0.099 Uiso 1 1 calc R U . . .
H23B H 0.2919 0.6832 0.4508 0.099 Uiso 1 1 calc R U . . .
H23C H 0.3139 0.7649 0.4252 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3469(7) 0.6372(6) 0.31444(19) 0.0395(17) Uani 1 1 d . U . . .
H24A H 0.2805 0.6785 0.3043 0.059 Uiso 1 1 calc R U . . .
H24B H 0.3919 0.5698 0.3034 0.059 Uiso 1 1 calc R U . . .
H24C H 0.3882 0.6788 0.3132 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8562(5) 0.3085(5) 0.36310(16) 0.0241(13) Uani 1 1 d . U . . .
C26 C 0.8734(5) 0.3612(5) 0.33407(16) 0.0246(13) Uani 1 1 d . U . . .
C27 C 0.9515(5) 0.3994(5) 0.33060(16) 0.0249(13) Uani 1 1 d . U . . .
H27 H 0.9619 0.4364 0.3114 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0144(5) 0.3844(6) 0.35452(17) 0.0279(14) Uani 1 1 d . U . . .
H28 H 1.0683 0.4097 0.3514 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9994(5) 0.3331(5) 0.38273(17) 0.0269(14) Uani 1 1 d . U . . .
H29 H 1.0422 0.3237 0.3992 0.032 Uiso 1 1 calc R U . . .
C30 C 0.9207(5) 0.2947(6) 0.38712(17) 0.0288(13) Uani 1 1 d . U . . .
C31 C 0.8081(5) 0.3771(5) 0.30763(16) 0.0244(13) Uani 1 1 d . U . . .
C32 C 0.8505(6) 0.3028(6) 0.28355(16) 0.0281(14) Uani 1 1 d . U . . .
C33 C 0.7931(6) 0.3214(6) 0.25790(16) 0.0290(14) Uani 1 1 d . U . . .
H33 H 0.8216 0.2703 0.2417 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6958(6) 0.4122(6) 0.25522(17) 0.0277(13) Uani 1 1 d . U . . .
C35 C 0.6532(6) 0.4835(6) 0.28003(17) 0.0298(14) Uani 1 1 d . U . . .
H35 H 0.5847 0.5447 0.2791 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7077(6) 0.4679(6) 0.30605(17) 0.0285(14) Uani 1 1 d . U . . .
C37 C 0.9577(6) 0.2022(6) 0.28496(19) 0.0401(18) Uani 1 1 d . U . . .
H37A H 0.9514 0.1587 0.3039 0.060 Uiso 1 1 calc R U . . .
H37B H 1.0162 0.2222 0.2860 0.060 Uiso 1 1 calc R U . . .
H37C H 0.9746 0.1608 0.2659 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6380(6) 0.4346(6) 0.22647(17) 0.0299(15) Uani 1 1 d . U . . .
H38A H 0.6719 0.3710 0.2134 0.045 Uiso 1 1 calc R U . . .
H38B H 0.6435 0.4950 0.2140 0.045 Uiso 1 1 calc R U . . .
H38C H 0.5610 0.4524 0.2332 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6594(6) 0.5494(6) 0.33189(18) 0.0353(16) Uani 1 1 d . U . . .
H39A H 0.7091 0.5807 0.3332 0.053 Uiso 1 1 calc R U . . .
H39B H 0.6492 0.5143 0.3524 0.053 Uiso 1 1 calc R U . . .
H39C H 0.5888 0.6061 0.3269 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9024(6) 0.2392(6) 0.41786(18) 0.0352(14) Uani 1 1 d . U . . .
C41 C 0.9603(7) 0.1273(7) 0.4206(2) 0.0420(16) Uani 1 1 d . U . . .
C42 C 0.9395(7) 0.0752(8) 0.4488(2) 0.055(2) Uani 1 1 d . U . . .
H42 H 0.9792 -0.0004 0.4510 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8624(8) 0.1317(9) 0.4735(2) 0.062(2) Uani 1 1 d . U . . .
C44 C 0.8053(8) 0.2431(9) 0.4701(2) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.7529 0.2828 0.4870 0.067 Uiso 1 1 calc R U . . .
C45 C 0.8238(7) 0.2961(8) 0.44264(19) 0.0454(17) Uani 1 1 d . U . . .
C46 C 1.0416(7) 0.0638(7) 0.3938(2) 0.053(2) Uani 1 1 d . U . . .
H46A H 1.0870 0.0995 0.3849 0.080 Uiso 1 1 calc R U . . .
H46B H 1.0029 0.0588 0.3772 0.080 Uiso 1 1 calc R U . . .
H46C H 1.0881 -0.0083 0.4017 0.080 Uiso 1 1 calc R U . . .
C47 C 0.8363(9) 0.0733(11) 0.5034(3) 0.087(3) Uani 1 1 d . U . . .
H47A H 0.8955 0.0004 0.5047 0.130 Uiso 1 1 calc R U . . .
H47B H 0.7677 0.0700 0.5025 0.130 Uiso 1 1 calc R U . . .
H47C H 0.8288 0.1120 0.5223 0.130 Uiso 1 1 calc R U . . .
C48 C 0.7575(8) 0.4171(8) 0.4392(2) 0.057(2) Uani 1 1 d . U . . .
H48A H 0.7246 0.4348 0.4193 0.086 Uiso 1 1 calc R U . . .
H48B H 0.8055 0.4514 0.4387 0.086 Uiso 1 1 calc R U . . .
H48C H 0.6997 0.4429 0.4572 0.086 Uiso 1 1 calc R U . . .
C49 C 0.7191(6) -0.1474(6) 0.37676(17) 0.0300(14) Uani 1 1 d . U . . .
C50 C 0.6541(6) -0.1934(6) 0.39425(17) 0.0322(14) Uani 1 1 d . U . . .
C51 C 0.6949(7) -0.3042(6) 0.39729(19) 0.0389(17) Uani 1 1 d . U . . .
H51 H 0.6520 -0.3350 0.4095 0.047 Uiso 1 1 calc R U . . .
C52 C 0.7977(7) -0.3696(6) 0.38256(18) 0.0384(16) Uani 1 1 d . U . . .
H52 H 0.8242 -0.4452 0.3844 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8626(7) -0.3264(6) 0.36517(19) 0.0368(16) Uani 1 1 d . U . . .
H53 H 0.9331 -0.3725 0.3552 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8252(6) -0.2154(6) 0.36224(18) 0.0322(14) Uani 1 1 d . U . . .
C55 C 0.5441(7) -0.1221(6) 0.41037(18) 0.0355(15) Uani 1 1 d . U . . .
C56 C 0.5327(7) -0.0769(7) 0.4394(2) 0.0465(18) Uani 1 1 d . U . . .
C57 C 0.4276(8) -0.0040(7) 0.4522(2) 0.0511(19) Uani 1 1 d . U . . .
H57 H 0.4191 0.0254 0.4722 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3367(8) 0.0270(7) 0.4374(2) 0.0520(19) Uani 1 1 d . U . . .
C59 C 0.3499(7) -0.0199(7) 0.4090(2) 0.0473(18) Uani 1 1 d . U . . .
H59 H 0.2879 -0.0007 0.3985 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4527(6) -0.0954(6) 0.3952(2) 0.0384(15) Uani 1 1 d . U . . .
C61 C 0.6305(8) -0.1051(8) 0.4566(2) 0.061(2) Uani 1 1 d . U . . .
H61A H 0.6799 -0.0796 0.4437 0.091 Uiso 1 1 calc R U . . .
H61B H 0.6691 -0.1830 0.4598 0.091 Uiso 1 1 calc R U . . .
H61C H 0.6057 -0.0709 0.4772 0.091 Uiso 1 1 calc R U . . .
C62 C 0.2273(9) 0.1159(8) 0.4501(3) 0.071(3) Uani 1 1 d . U . . .
H62A H 0.2201 0.1845 0.4401 0.106 Uiso 1 1 calc R U . . .
H62B H 0.2228 0.1188 0.4732 0.106 Uiso 1 1 calc R U . . .
H62C H 0.1684 0.1019 0.4452 0.106 Uiso 1 1 calc R U . . .
C63 C 0.4632(8) -0.1382(7) 0.3632(2) 0.050(2) Uani 1 1 d . U . . .
H63A H 0.4992 -0.2166 0.3645 0.074 Uiso 1 1 calc R U . . .
H63B H 0.5069 -0.1128 0.3475 0.074 Uiso 1 1 calc R U . . .
H63C H 0.3905 -0.1129 0.3568 0.074 Uiso 1 1 calc R U . . .
C64 C 0.8997(6) -0.1697(5) 0.34478(18) 0.0318(14) Uani 1 1 d . U . . .
C65 C 0.9846(6) -0.1744(5) 0.35931(19) 0.0354(15) Uani 1 1 d . U . . .
C66 C 1.0595(6) -0.1424(6) 0.3410(2) 0.0407(16) Uani 1 1 d . U . . .
H66 H 1.1191 -0.1470 0.3505 0.049 Uiso 1 1 calc R U . . .
C67 C 1.0497(7) -0.1048(6) 0.3100(2) 0.0427(17) Uani 1 1 d . U . . .
C68 C 0.9625(7) -0.0980(6) 0.2968(2) 0.0397(16) Uani 1 1 d . U . . .
H68 H 0.9543 -0.0715 0.2755 0.048 Uiso 1 1 calc R U . . .
C69 C 0.8861(6) -0.1284(6) 0.31354(18) 0.0362(15) Uani 1 1 d . U . . .
C70 C 0.9961(7) -0.2108(6) 0.3933(2) 0.0445(19) Uani 1 1 d . U . . .
H70A H 1.0119 -0.2866 0.3956 0.067 Uiso 1 1 calc R U . . .
H70B H 0.9279 -0.1681 0.4067 0.067 Uiso 1 1 calc R U . . .
H70C H 1.0560 -0.2017 0.3998 0.067 Uiso 1 1 calc R U . . .
C71 C 1.1361(7) -0.0756(7) 0.2909(2) 0.054(2) Uani 1 1 d . U . . .
H71A H 1.2086 -0.1358 0.2919 0.082 Uiso 1 1 calc R U . . .
H71B H 1.1330 -0.0124 0.2998 0.082 Uiso 1 1 calc R U . . .
H71C H 1.1221 -0.0598 0.2687 0.082 Uiso 1 1 calc R U . . .
C72 C 0.7909(7) -0.1176(7) 0.29772(19) 0.0425(18) Uani 1 1 d . U . . .
H72A H 0.7244 -0.0555 0.3060 0.064 Uiso 1 1 calc R U . . .
H72B H 0.7807 -0.1825 0.3022 0.064 Uiso 1 1 calc R U . . .
H72C H 0.8061 -0.1077 0.2747 0.064 Uiso 1 1 calc R U . . .
C73 C 0.3611(8) 0.3254(10) 0.4700(3) 0.082(3) Uani 1 1 d D U . . .
H73A H 0.3172 0.2851 0.4729 0.098 Uiso 0.49(2) 1 calc R U P B 1
H73B H 0.3376 0.3779 0.4520 0.098 Uiso 0.49(2) 1 calc R U P B 1
H73C H 0.3207 0.2942 0.4853 0.098 Uiso 0.51(2) 1 calc R U P B 2
H73D H 0.3260 0.3503 0.4502 0.098 Uiso 0.51(2) 1 calc R U P B 2
C74 C 0.3476(15) 0.381(2) 0.5000(6) 0.082(4) Uani 0.49(2) 1 d D U P B 1
H74A H 0.3265 0.3452 0.5191 0.099 Uiso 0.49(2) 1 calc R U P B 1
H74B H 0.2932 0.4575 0.4992 0.099 Uiso 0.49(2) 1 calc R U P B 1
C74A C 0.3759(19) 0.4159(15) 0.4849(6) 0.086(4) Uani 0.51(2) 1 d D U P B 2
H74C H 0.3060 0.4727 0.4946 0.103 Uiso 0.51(2) 1 calc R U P B 2
H74D H 0.4155 0.4479 0.4695 0.103 Uiso 0.51(2) 1 calc R U P B 2
C75 C 0.4766(15) 0.3678(17) 0.4991(6) 0.084(4) Uani 0.54(3) 1 d D U P B 1
H75A H 0.4939 0.4157 0.4830 0.101 Uiso 0.54(3) 1 calc R U P B 1
H75B H 0.4939 0.3746 0.5202 0.101 Uiso 0.54(3) 1 calc R U P B 1
O1 O 0.4722(5) 0.2557(6) 0.46397(15) 0.0709(18) Uani 1 1 d D U . . .
C75A C 0.4547(17) 0.331(2) 0.5128(6) 0.080(4) Uani 0.46(3) 1 d D U P B 2
H75C H 0.4943 0.3622 0.5223 0.096 Uiso 0.46(3) 1 calc R U P B 2
H75D H 0.4132 0.3056 0.5296 0.096 Uiso 0.46(3) 1 calc R U P B 2
C76 C 0.5293(9) 0.2452(11) 0.4881(2) 0.081(3) Uani 1 1 d D U . . .
H76A H 0.6084 0.2173 0.4807 0.097 Uiso 0.54(3) 1 calc R U P B 1
H76B H 0.5177 0.1977 0.5055 0.097 Uiso 0.54(3) 1 calc R U P B 1
H76C H 0.5953 0.2550 0.4799 0.097 Uiso 0.46(3) 1 calc R U P B 2
H76D H 0.5527 0.1727 0.4982 0.097 Uiso 0.46(3) 1 calc R U P B 2
Cd4 Cd 1.29306(4) 0.57515(4) 0.10700(2) 0.03355(14) Uani 1 1 d D U . . .
Cd5 Cd 1.06694(4) 0.48378(4) 0.12096(2) 0.03351(14) Uani 1 1 d D U . . .
Cd6 Cd 1.00045(4) 0.77533(4) 0.13831(2) 0.03219(13) Uani 1 1 d D U . . .
Li2 Li 1.0800(12) 0.6641(12) 0.0654(3) 0.049(3) Uani 1 1 d . U . . .
Cl5 Cl 1.21450(15) 0.48810(15) 0.07483(5) 0.0361(4) Uani 1 1 d . U . . .
Cl6 Cl 0.93312(15) 0.67946(15) 0.10364(5) 0.0378(4) Uani 1 1 d . U . . .
Cl7 Cl 1.14616(16) 0.76237(15) 0.09018(5) 0.0378(4) Uani 1 1 d . U . . .
Cl8 Cl 1.1408(6) 0.5768(6) 0.15499(15) 0.0240(13) Uani 0.667(3) 1 d D U P C 1
I8 I 1.1490(4) 0.5633(3) 0.16282(9) 0.0278(9) Uani 0.333(3) 1 d D U P C 2
C77 C 1.4647(6) 0.5211(7) 0.1050(2) 0.0431(16) Uani 1 1 d . U . . .
C78 C 1.5291(7) 0.4224(7) 0.1190(2) 0.0486(17) Uani 1 1 d . U . . .
C79 C 1.6420(7) 0.3854(9) 0.1169(3) 0.061(2) Uani 1 1 d . U . . .
H79 H 1.6854 0.3179 0.1264 0.073 Uiso 1 1 calc R U . . .
C80 C 1.6907(8) 0.4468(9) 0.1013(3) 0.067(2) Uani 1 1 d . U . . .
H80 H 1.7674 0.4216 0.0999 0.081 Uiso 1 1 calc R U . . .
C81 C 1.6269(8) 0.5453(9) 0.0875(2) 0.059(2) Uani 1 1 d . U . . .
H81 H 1.6603 0.5873 0.0766 0.071 Uiso 1 1 calc R U . . .
C82 C 1.5152(7) 0.5829(8) 0.0895(2) 0.0482(17) Uani 1 1 d . U . . .
C83 C 1.4461(7) 0.6907(7) 0.0744(2) 0.0470(16) Uani 1 1 d . U . . .
C84 C 1.4017(8) 0.7840(8) 0.0916(2) 0.0488(17) Uani 1 1 d . U . . .
C85 C 1.3368(9) 0.8810(8) 0.0772(2) 0.057(2) Uani 1 1 d . U . . .
H85 H 1.3079 0.9444 0.0889 0.068 Uiso 1 1 calc R U . . .
C86 C 1.3129(10) 0.8889(8) 0.0467(2) 0.062(2) Uani 1 1 d . U . . .
C87 C 1.3579(9) 0.7952(8) 0.0299(2) 0.062(2) Uani 1 1 d . U . . .
H87 H 1.3444 0.7987 0.0085 0.075 Uiso 1 1 calc R U . . .
C88 C 1.4215(9) 0.6973(8) 0.0434(2) 0.0549(19) Uani 1 1 d . U . . .
C89 C 1.4218(9) 0.7799(8) 0.1254(2) 0.061(2) Uani 1 1 d . U . . .
H89A H 1.4997 0.7364 0.1270 0.092 Uiso 1 1 calc R U . . .
H89B H 1.3797 0.7479 0.1392 0.092 Uiso 1 1 calc R U . . .
H89C H 1.3989 0.8527 0.1322 0.092 Uiso 1 1 calc R U . . .
C90 C 1.2379(11) 0.9960(9) 0.0319(3) 0.080(3) Uani 1 1 d . U . . .
H90A H 1.2711 1.0452 0.0303 0.121 Uiso 1 1 calc R U . . .
H90B H 1.1670 1.0269 0.0452 0.121 Uiso 1 1 calc R U . . .
H90C H 1.2276 0.9847 0.0106 0.121 Uiso 1 1 calc R U . . .
C91 C 1.4673(9) 0.5965(9) 0.0242(2) 0.067(3) Uani 1 1 d . U . . .
H91A H 1.4376 0.5482 0.0346 0.100 Uiso 1 1 calc R U . . .
H91B H 1.5471 0.5606 0.0231 0.100 Uiso 1 1 calc R U . . .
H91C H 1.4468 0.6159 0.0027 0.100 Uiso 1 1 calc R U . . .
C92 C 1.483(3) 0.351(3) 0.1325(7) 0.046(3) Uani 0.52(3) 1 d . U P D 1
C93 C 1.440(2) 0.365(2) 0.1644(8) 0.045(3) Uani 0.52(3) 1 d . U P D 1
C94 C 1.402(2) 0.289(2) 0.1796(8) 0.048(3) Uani 0.52(3) 1 d . U P D 1
H94 H 1.3674 0.2994 0.2010 0.057 Uiso 0.52(3) 1 calc R U P D 1
C95 C 1.416(2) 0.200(2) 0.1637(7) 0.047(3) Uani 0.52(3) 1 d . U P D 1
C96 C 1.4603(19) 0.1921(19) 0.1322(7) 0.044(3) Uani 0.52(3) 1 d . U P D 1
H96 H 1.4693 0.1333 0.1207 0.053 Uiso 0.52(3) 1 calc R U P D 1
C97 C 1.492(3) 0.267(2) 0.1165(7) 0.045(3) Uani 0.52(3) 1 d . U P D 1
C98 C 1.433(2) 0.456(2) 0.1824(7) 0.047(3) Uani 0.52(3) 1 d . U P D 1
H98A H 1.3783 0.5241 0.1743 0.071 Uiso 0.52(3) 1 calc R U P D 1
H98B H 1.5039 0.4567 0.1796 0.071 Uiso 0.52(3) 1 calc R U P D 1
H98C H 1.4106 0.4467 0.2051 0.071 Uiso 0.52(3) 1 calc R U P D 1
C99 C 1.382(2) 0.1212(19) 0.1808(7) 0.051(4) Uani 0.52(3) 1 d . U P D 1
H99A H 1.3026 0.1553 0.1864 0.076 Uiso 0.52(3) 1 calc R U P D 1
H99B H 1.4172 0.0955 0.2002 0.076 Uiso 0.52(3) 1 calc R U P D 1
H99C H 1.4039 0.0607 0.1671 0.076 Uiso 0.52(3) 1 calc R U P D 1
C100 C 1.537(2) 0.2521(19) 0.0804(6) 0.047(4) Uani 0.52(3) 1 d . U P D 1
H10A H 1.6023 0.2639 0.0762 0.070 Uiso 0.52(3) 1 calc R U P D 1
H10B H 1.4811 0.3039 0.0678 0.070 Uiso 0.52(3) 1 calc R U P D 1
H10C H 1.5557 0.1792 0.0746 0.070 Uiso 0.52(3) 1 calc R U P D 1
C101 C 1.481(3) 0.351(3) 0.1395(8) 0.044(3) Uani 0.48(3) 1 d . U P D 2
C102 C 1.421(2) 0.374(3) 0.1703(8) 0.045(3) Uani 0.48(3) 1 d . U P D 2
C103 C 1.387(3) 0.305(2) 0.1861(8) 0.045(3) Uani 0.48(3) 1 d . U P D 2
H103 H 1.3485 0.3222 0.2069 0.054 Uiso 0.48(3) 1 calc R U P D 2
C104 C 1.406(2) 0.211(2) 0.1737(7) 0.045(3) Uani 0.48(3) 1 d . U P D 2
C105 C 1.458(2) 0.188(2) 0.1439(8) 0.045(3) Uani 0.48(3) 1 d . U P D 2
H105 H 1.4702 0.1230 0.1353 0.054 Uiso 0.48(3) 1 calc R U P D 2
C106 C 1.495(3) 0.256(3) 0.1247(7) 0.044(3) Uani 0.48(3) 1 d . U P D 2
C107 C 1.397(2) 0.475(2) 0.1862(7) 0.043(3) Uani 0.48(3) 1 d . U P D 2
H10D H 1.3341 0.5354 0.1782 0.065 Uiso 0.48(3) 1 calc R U P D 2
H10E H 1.4609 0.4899 0.1815 0.065 Uiso 0.48(3) 1 calc R U P D 2
H10F H 1.3812 0.4663 0.2093 0.065 Uiso 0.48(3) 1 calc R U P D 2
C108 C 1.368(2) 0.132(2) 0.1938(7) 0.049(4) Uani 0.48(3) 1 d . U P D 2
H10G H 1.3146 0.1245 0.1833 0.073 Uiso 0.48(3) 1 calc R U P D 2
H10H H 1.3349 0.1611 0.2150 0.073 Uiso 0.48(3) 1 calc R U P D 2
H10I H 1.4313 0.0625 0.1958 0.073 Uiso 0.48(3) 1 calc R U P D 2
C109 C 1.550(2) 0.233(2) 0.0915(7) 0.044(3) Uani 0.48(3) 1 d . U P D 2
H10J H 1.6267 0.2163 0.0907 0.066 Uiso 0.48(3) 1 calc R U P D 2
H10K H 1.5142 0.2967 0.0777 0.066 Uiso 0.48(3) 1 calc R U P D 2
H10L H 1.5438 0.1726 0.0841 0.066 Uiso 0.48(3) 1 calc R U P D 2
C110 C 1.0050(6) 0.3685(6) 0.12746(17) 0.0298(14) Uani 1 1 d . U . . .
C111 C 0.9349(6) 0.3677(6) 0.15526(17) 0.0277(13) Uani 1 1 d . U . . .
C112 C 0.8917(6) 0.2940(6) 0.15861(17) 0.0300(14) Uani 1 1 d . U . . .
H112 H 0.8447 0.2932 0.1774 0.036 Uiso 1 1 calc R U . . .
C113 C 0.9160(6) 0.2223(6) 0.13520(18) 0.0324(15) Uani 1 1 d . U . . .
H113 H 0.8855 0.1732 0.1378 0.039 Uiso 1 1 calc R U . . .
C114 C 0.9847(6) 0.2226(6) 0.10816(17) 0.0314(14) Uani 1 1 d . U . . .
H114 H 1.0013 0.1734 0.0920 0.038 Uiso 1 1 calc R U . . .
C115 C 1.0301(6) 0.2939(6) 0.10417(18) 0.0351(14) Uani 1 1 d . U . . .
C116 C 0.9092(6) 0.4413(5) 0.18184(16) 0.0266(13) Uani 1 1 d . U . . .
C117 C 0.9771(6) 0.4081(6) 0.20594(17) 0.0290(14) Uani 1 1 d . U . . .
C118 C 0.9472(6) 0.4735(6) 0.23169(17) 0.0290(14) Uani 1 1 d . U . . .
H118 H 0.9929 0.4516 0.2480 0.035 Uiso 1 1 calc R U . . .
C119 C 0.8531(6) 0.5696(6) 0.23435(17) 0.0306(14) Uani 1 1 d . U . . .
C120 C 0.7896(6) 0.6025(6) 0.20999(18) 0.0349(15) Uani 1 1 d . U . . .
H120 H 0.7264 0.6696 0.2112 0.042 Uiso 1 1 calc R U . . .
C121 C 0.8153(6) 0.5403(6) 0.18362(18) 0.0335(15) Uani 1 1 d . U . . .
C122 C 1.0785(6) 0.3032(6) 0.20453(19) 0.0386(18) Uani 1 1 d . U . . .
H12A H 1.1302 0.3048 0.1861 0.058 Uiso 1 1 calc R U . . .
H12B H 1.0595 0.2450 0.2025 0.058 Uiso 1 1 calc R U . . .
H12C H 1.1119 0.2914 0.2241 0.058 Uiso 1 1 calc R U . . .
C123 C 0.8193(7) 0.6367(6) 0.26359(18) 0.0380(17) Uani 1 1 d . U . . .
H12D H 0.8774 0.6056 0.2773 0.057 Uiso 1 1 calc R U . . .
H12E H 0.7520 0.6377 0.2753 0.057 Uiso 1 1 calc R U . . .
H12F H 0.8067 0.7100 0.2570 0.057 Uiso 1 1 calc R U . . .
C124 C 0.7422(7) 0.5793(6) 0.15774(19) 0.0431(19) Uani 1 1 d . U . . .
H12G H 0.7143 0.5277 0.1556 0.065 Uiso 1 1 calc R U . . .
H12H H 0.7839 0.5865 0.1376 0.065 Uiso 1 1 calc R U . . .
H12I H 0.6809 0.6490 0.1633 0.065 Uiso 1 1 calc R U . . .
C125 C 1.088(3) 0.309(3) 0.0720(9) 0.049(3) Uani 0.353(8) 1 d . U P E 1
C126 C 1.199(3) 0.244(3) 0.0672(7) 0.051(3) Uani 0.353(8) 1 d . U P E 1
C127 C 1.268(3) 0.249(3) 0.0389(8) 0.058(3) Uani 0.353(8) 1 d . U P E 1
H127 H 1.3439 0.2033 0.0368 0.070 Uiso 0.353(8) 1 calc R U P E 1
C128 C 1.229(3) 0.311(3) 0.0176(9) 0.068(3) Uani 0.353(8) 1 d . U P E 1
C129 C 1.105(3) 0.383(3) 0.0189(7) 0.069(4) Uani 0.353(8) 1 d . U P E 1
H129 H 1.0737 0.4274 0.0013 0.082 Uiso 0.353(8) 1 calc R U P E 1
C130 C 1.042(3) 0.379(3) 0.0479(8) 0.060(3) Uani 0.353(8) 1 d . U P E 1
C131 C 1.255(3) 0.175(3) 0.0929(8) 0.049(3) Uani 0.353(8) 1 d . U P E 1
H13A H 1.2200 0.1283 0.1008 0.074 Uiso 0.353(8) 1 calc R U P E 1
H13B H 1.2500 0.2184 0.1102 0.074 Uiso 0.353(8) 1 calc R U P E 1
H13C H 1.3316 0.1307 0.0849 0.074 Uiso 0.353(8) 1 calc R U P E 1
C132 C 1.284(3) 0.328(3) -0.0161(7) 0.079(5) Uani 0.353(8) 1 d . U P E 1
H13D H 1.2700 0.2915 -0.0319 0.119 Uiso 0.353(8) 1 calc R U P E 1
H13E H 1.3634 0.2981 -0.0158 0.119 Uiso 0.353(8) 1 calc R U P E 1
H13F H 1.2547 0.4046 -0.0216 0.119 Uiso 0.353(8) 1 calc R U P E 1
C133 C 0.923(3) 0.461(3) 0.0533(7) 0.070(5) Uani 0.353(8) 1 d . U P E 1
H13G H 0.9084 0.4947 0.0737 0.105 Uiso 0.353(8) 1 calc R U P E 1
H13H H 0.8770 0.4249 0.0536 0.105 Uiso 0.353(8) 1 calc R U P E 1
H13I H 0.9081 0.5154 0.0360 0.105 Uiso 0.353(8) 1 calc R U P E 1
C134 C 1.1203(13) 0.2791(14) 0.0775(4) 0.044(2) Uani 0.647(8) 1 d . U P E 2
C135 C 1.2298(14) 0.2110(15) 0.0815(4) 0.046(2) Uani 0.647(8) 1 d . U P E 2
C136 C 1.3114(13) 0.2023(13) 0.0576(4) 0.052(2) Uani 0.647(8) 1 d . U P E 2
H136 H 1.3848 0.1568 0.0610 0.062 Uiso 0.647(8) 1 calc R U P E 2
C137 C 1.2916(16) 0.2568(17) 0.0287(4) 0.060(3) Uani 0.647(8) 1 d . U P E 2
C138 C 1.1836(16) 0.3217(17) 0.0237(5) 0.065(3) Uani 0.647(8) 1 d . U P E 2
H138 H 1.1667 0.3599 0.0041 0.078 Uiso 0.647(8) 1 calc R U P E 2
C139 C 1.0993(15) 0.3294(15) 0.0487(4) 0.058(2) Uani 0.647(8) 1 d . U P E 2
C140 C 1.2576(12) 0.1514(12) 0.1129(4) 0.048(3) Uani 0.647(8) 1 d . U P E 2
H14A H 1.2125 0.1137 0.1192 0.072 Uiso 0.647(8) 1 calc R U P E 2
H14B H 1.2434 0.2023 0.1292 0.072 Uiso 0.647(8) 1 calc R U P E 2
H14C H 1.3349 0.0994 0.1107 0.072 Uiso 0.647(8) 1 calc R U P E 2
C141 C 1.3858(14) 0.2508(15) 0.0041(4) 0.070(3) Uani 0.647(8) 1 d . U P E 2
H14D H 1.4419 0.1763 0.0024 0.105 Uiso 0.647(8) 1 calc R U P E 2
H14E H 1.4170 0.2948 0.0106 0.105 Uiso 0.647(8) 1 calc R U P E 2
H14F H 1.3595 0.2774 -0.0165 0.105 Uiso 0.647(8) 1 calc R U P E 2
C142 C 0.9847(16) 0.4078(16) 0.0432(4) 0.066(3) Uani 0.647(8) 1 d . U P E 2
H14G H 0.9636 0.4748 0.0537 0.099 Uiso 0.647(8) 1 calc R U P E 2
H14H H 0.9345 0.3775 0.0521 0.099 Uiso 0.647(8) 1 calc R U P E 2
H14I H 0.9813 0.4220 0.0203 0.099 Uiso 0.647(8) 1 calc R U P E 2
C143 C 0.9077(6) 0.9190(6) 0.16474(17) 0.0313(14) Uani 1 1 d . U . . .
C144 C 0.8023(6) 0.9910(6) 0.15666(17) 0.0310(14) Uani 1 1 d . U . . .
C145 C 0.7397(6) 1.0831(6) 0.17348(18) 0.0321(15) Uani 1 1 d . U . . .
H145 H 0.6694 1.1307 0.1680 0.039 Uiso 1 1 calc R U . . .
C146 C 0.7773(6) 1.1070(6) 0.19806(18) 0.0343(15) Uani 1 1 d . U . . .
H146 H 0.7327 1.1702 0.2096 0.041 Uiso 1 1 calc R U . . .
C147 C 0.8793(6) 1.0395(6) 0.20585(18) 0.0331(15) Uani 1 1 d . U . . .
H147 H 0.9049 1.0570 0.2228 0.040 Uiso 1 1 calc R U . . .
C148 C 0.9477(6) 0.9438(6) 0.18919(17) 0.0311(14) Uani 1 1 d . U . . .
C149 C 0.7593(6) 0.9652(6) 0.13017(19) 0.0354(14) Uani 1 1 d . U . . .
C150 C 0.7884(7) 0.9884(6) 0.09842(19) 0.0397(16) Uani 1 1 d . U . . .
C151 C 0.7447(8) 0.9656(7) 0.0745(2) 0.0507(19) Uani 1 1 d . U . . .
H151 H 0.7645 0.9814 0.0529 0.061 Uiso 1 1 calc R U . . .
C152 C 0.6729(8) 0.9204(8) 0.0815(3) 0.062(2) Uani 1 1 d . U . . .
C153 C 0.6455(7) 0.8978(7) 0.1125(3) 0.0543(19) Uani 1 1 d . U . . .
H153 H 0.5965 0.8666 0.1174 0.065 Uiso 1 1 calc R U . . .
C154 C 0.6877(6) 0.9192(6) 0.1377(2) 0.0442(16) Uani 1 1 d . U . . .
C155 C 0.8638(8) 1.0396(7) 0.0897(2) 0.0454(19) Uani 1 1 d . U . . .
H15A H 0.9241 1.0066 0.1026 0.068 Uiso 1 1 calc R U . . .
H15B H 0.8234 1.1164 0.0937 0.068 Uiso 1 1 calc R U . . .
H15C H 0.8930 1.0292 0.0671 0.068 Uiso 1 1 calc R U . . .
C156 C 0.6266(10) 0.8988(10) 0.0550(3) 0.090(3) Uani 1 1 d . U . . .
H15D H 0.6841 0.8694 0.0371 0.135 Uiso 1 1 calc R U . . .
H15E H 0.5674 0.9658 0.0482 0.135 Uiso 1 1 calc R U . . .
H15F H 0.5980 0.8471 0.0626 0.135 Uiso 1 1 calc R U . . .
C157 C 0.6587(7) 0.8913(7) 0.1715(2) 0.053(2) Uani 1 1 d . U . . .
H15G H 0.6272 0.9556 0.1842 0.080 Uiso 1 1 calc R U . . .
H15H H 0.7246 0.8370 0.1799 0.080 Uiso 1 1 calc R U . . .
H15I H 0.6053 0.8630 0.1726 0.080 Uiso 1 1 calc R U . . .
C158 C 1.0586(6) 0.8756(6) 0.19868(17) 0.0324(14) Uani 1 1 d . U . . .
C159 C 1.1425(6) 0.9070(6) 0.18964(19) 0.0378(16) Uani 1 1 d . U . . .
C160 C 1.2440(6) 0.8459(6) 0.19965(18) 0.0379(16) Uani 1 1 d . U . . .
H160 H 1.2996 0.8684 0.1936 0.046 Uiso 1 1 calc R U . . .
C161 C 1.2673(7) 0.7534(6) 0.21812(18) 0.0393(16) Uani 1 1 d . U . . .
C162 C 1.1837(7) 0.7222(6) 0.22665(18) 0.0379(16) Uani 1 1 d . U . . .
H162 H 1.1980 0.6585 0.2393 0.046 Uiso 1 1 calc R U . . .
C163 C 1.0801(7) 0.7816(6) 0.21725(17) 0.0345(15) Uani 1 1 d . U . . .
C164 C 1.1237(7) 1.0058(7) 0.1686(2) 0.048(2) Uani 1 1 d . U . . .
H16A H 1.0702 1.0696 0.1801 0.072 Uiso 1 1 calc R U . . .
H16B H 1.0961 1.0012 0.1493 0.072 Uiso 1 1 calc R U . . .
H16C H 1.1927 1.0105 0.1627 0.072 Uiso 1 1 calc R U . . .
C165 C 1.3786(7) 0.6888(7) 0.2288(2) 0.052(2) Uani 1 1 d . U . . .
H16D H 1.3923 0.7320 0.2426 0.079 Uiso 1 1 calc R U . . .
H16E H 1.4346 0.6685 0.2102 0.079 Uiso 1 1 calc R U . . .
H16F H 1.3813 0.6241 0.2406 0.079 Uiso 1 1 calc R U . . .
C166 C 0.9937(7) 0.7444(7) 0.22855(18) 0.0427(18) Uani 1 1 d . U . . .
H16G H 0.9254 0.7943 0.2204 0.064 Uiso 1 1 calc R U . . .
H16H H 0.9819 0.7419 0.2519 0.064 Uiso 1 1 calc R U . . .
H16I H 1.0177 0.6727 0.2207 0.064 Uiso 1 1 calc R U . . .
O2 O 1.0781(5) 0.6962(5) 0.02145(14) 0.0601(16) Uani 1 1 d D U . . .
C167 C 1.1797(8) 0.6662(9) 0.0016(2) 0.068(2) Uani 1 1 d D U . . .
H16J H 1.2030 0.5969 -0.0083 0.081 Uiso 0.808(19) 1 calc R U P F 1
H16K H 1.2371 0.6594 0.0141 0.081 Uiso 0.808(19) 1 calc R U P F 1
H16L H 1.1997 0.6003 -0.0098 0.081 Uiso 0.192(19) 1 calc R U P F 2
H16M H 1.2385 0.6531 0.0143 0.081 Uiso 0.192(19) 1 calc R U P F 2
C168 C 1.1603(12) 0.7538(15) -0.0233(5) 0.076(3) Uani 0.808(19) 1 d D U P F 1
H16N H 1.1375 0.7385 -0.0423 0.091 Uiso 0.808(19) 1 calc R U P F 1
H16O H 1.2262 0.7652 -0.0298 0.091 Uiso 0.808(19) 1 calc R U P F 1
C169 C 1.0687(12) 0.8494(12) -0.0060(3) 0.081(3) Uani 0.808(19) 1 d D U P F 1
H16P H 1.0287 0.9075 -0.0211 0.098 Uiso 0.808(19) 1 calc R U P F 1
H16Q H 1.0961 0.8777 0.0090 0.098 Uiso 0.808(19) 1 calc R U P F 1
C170 C 0.9980(9) 0.7986(9) 0.0113(2) 0.073(3) Uani 1 1 d D U . . .
H17A H 0.9498 0.8411 0.0298 0.087 Uiso 0.808(19) 1 calc R U P F 1
H17B H 0.9528 0.7908 -0.0031 0.087 Uiso 0.808(19) 1 calc R U P F 1
H17C H 0.9928 0.8567 0.0240 0.087 Uiso 0.192(19) 1 calc R U P F 2
H17D H 0.9252 0.8001 0.0133 0.087 Uiso 0.192(19) 1 calc R U P F 2
C171 C 1.163(3) 0.759(5) -0.021(2) 0.076(4) Uani 0.192(19) 1 d D U P F 2
H17E H 1.2046 0.7343 -0.0426 0.091 Uiso 0.192(19) 1 calc R U P F 2
H17F H 1.1839 0.8097 -0.0136 0.091 Uiso 0.192(19) 1 calc R U P F 2
C172 C 1.041(3) 0.809(4) -0.0229(7) 0.077(4) Uani 0.192(19) 1 d D U P F 2
H17G H 1.0121 0.8852 -0.0302 0.092 Uiso 0.192(19) 1 calc R U P F 2
H17H H 1.0219 0.7695 -0.0369 0.092 Uiso 0.192(19) 1 calc R U P F 2
C203 C 0.033(3) 0.5487(19) 0.5006(9) 0.128(7) Uani 0.5 1 d D U P G -1
H20A H 0.0473 0.5673 0.5206 0.153 Uiso 0.5 1 calc R U P G -1
H20B H 0.1031 0.5197 0.4863 0.153 Uiso 0.5 1 calc R U P G -1
C204 C -0.046(2) 0.650(2) 0.4853(8) 0.120(6) Uani 0.5 1 d D U P G -1
H20C H -0.1180 0.6765 0.4985 0.145 Uiso 0.5 1 calc R U P G -1
H20D H -0.0545 0.6338 0.4641 0.145 Uiso 0.5 1 calc R U P G -1
C205 C -0.007(2) 0.736(2) 0.4817(7) 0.115(7) Uani 0.5 1 d D U P G -1
H20E H -0.0539 0.7972 0.4690 0.173 Uiso 0.5 1 calc R U P G -1
H20F H 0.0686 0.7072 0.4710 0.173 Uiso 0.5 1 calc R U P G -1
H20G H -0.0093 0.7607 0.5028 0.173 Uiso 0.5 1 calc R U P G -1
C202 C -0.003(3) 0.462(2) 0.5080(7) 0.126(7) Uani 0.5 1 d D U P G -1
H202 H -0.0787 0.4955 0.5195 0.151 Uiso 0.5 1 calc R U P G -1
C201 C 0.068(3) 0.375(3) 0.5305(7) 0.140(8) Uani 0.5 1 d D U P G -1
H20H H 0.1445 0.3600 0.5244 0.209 Uiso 0.5 1 calc R U P G -1
H20I H 0.0600 0.3096 0.5293 0.209 Uiso 0.5 1 calc R U P G -1
H20J H 0.0443 0.4002 0.5524 0.209 Uiso 0.5 1 calc R U P G -1
C206 C -0.008(3) 0.413(2) 0.4783(6) 0.126(7) Uani 0.5 1 d D U P G -1
H20K H -0.0618 0.4688 0.4658 0.189 Uiso 0.5 1 calc R U P G -1
H20L H -0.0299 0.3559 0.4845 0.189 Uiso 0.5 1 calc R U P G -1
H20M H 0.0638 0.3838 0.4655 0.189 Uiso 0.5 1 calc R U P G -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0201(3) 0.0253(3) 0.0392(3) -0.0038(2) -0.0115(2) -0.0046(2)
Cd2 0.0246(3) 0.0310(3) 0.0407(3) 0.0036(2) -0.0091(2) -0.0164(2)
Cd3 0.0262(3) 0.0187(3) 0.0421(3) -0.0028(2) -0.0047(2) -0.0061(2)
Li1 0.037(5) 0.070(7) 0.039(5) -0.009(4) -0.005(4) -0.012(5)
Cl1 0.0332(10) 0.0330(10) 0.0503(12) 0.0037(8) -0.0051(8) -0.0145(8)
Cl2 0.0272(9) 0.0272(9) 0.0573(12) -0.0131(8) -0.0128(8) -0.0055(8)
Cl3 0.0318(9) 0.0377(10) 0.0368(10) -0.0005(8) -0.0088(8) -0.0181(8)
Cl4 0.022(2) 0.0220(18) 0.030(3) -0.0026(19) -0.005(2) -0.0073(15)
I4 0.0229(14) 0.0271(13) 0.0258(19) -0.0032(11) -0.0042(12) -0.0107(11)
C1 0.016(3) 0.025(3) 0.033(3) 0.001(2) -0.007(2) -0.010(2)
C2 0.022(3) 0.023(3) 0.028(3) 0.002(2) -0.005(2) -0.011(2)
C3 0.026(3) 0.024(3) 0.035(3) 0.004(3) -0.010(3) -0.011(3)
C4 0.022(3) 0.025(3) 0.041(4) 0.009(3) -0.011(3) -0.010(3)
C5 0.017(3) 0.017(3) 0.042(4) 0.003(3) -0.009(3) -0.005(2)
C6 0.016(3) 0.022(3) 0.037(3) 0.003(2) -0.006(2) -0.009(2)
C7 0.022(3) 0.023(3) 0.026(3) 0.000(2) -0.007(2) -0.007(2)
C8 0.024(3) 0.026(3) 0.043(4) -0.001(3) -0.004(3) -0.011(3)
C9 0.031(3) 0.024(3) 0.043(4) -0.002(3) -0.004(3) -0.011(3)
C10 0.031(3) 0.029(3) 0.039(4) -0.006(3) -0.007(3) -0.007(3)
C11 0.026(3) 0.035(3) 0.031(3) -0.006(3) 0.000(3) -0.010(3)
C12 0.027(3) 0.033(3) 0.028(3) -0.005(3) -0.003(2) -0.013(3)
C13 0.034(4) 0.030(4) 0.072(5) -0.004(4) 0.008(4) -0.019(3)
C14 0.041(4) 0.030(4) 0.056(5) -0.013(4) -0.003(4) -0.004(3)
C15 0.040(4) 0.046(4) 0.036(4) -0.004(3) 0.005(3) -0.024(4)
C16 0.019(3) 0.022(3) 0.040(3) -0.002(3) -0.008(3) -0.006(2)
C17 0.022(3) 0.028(3) 0.037(3) -0.001(3) -0.011(3) -0.007(3)
C18 0.046(4) 0.033(4) 0.041(4) -0.001(3) -0.017(3) -0.012(3)
C19 0.054(4) 0.031(4) 0.059(4) -0.003(3) -0.024(3) -0.019(3)
C20 0.044(4) 0.026(3) 0.063(4) 0.001(3) -0.021(3) -0.021(3)
C21 0.028(3) 0.021(3) 0.049(3) 0.000(3) -0.011(3) -0.011(3)
C22 0.036(4) 0.039(4) 0.038(4) -0.002(3) -0.005(3) -0.015(3)
C23 0.082(6) 0.050(5) 0.078(6) -0.010(4) -0.033(5) -0.031(5)
C24 0.036(4) 0.035(4) 0.054(4) -0.001(3) -0.006(3) -0.021(3)
C25 0.015(3) 0.020(3) 0.036(3) -0.002(2) -0.006(2) -0.005(2)
C26 0.016(3) 0.020(3) 0.036(3) -0.005(2) -0.003(2) -0.005(2)
C27 0.018(3) 0.022(3) 0.033(3) -0.003(3) -0.001(2) -0.007(2)
C28 0.018(3) 0.027(3) 0.039(3) -0.005(3) -0.004(3) -0.009(3)
C29 0.020(3) 0.020(3) 0.040(3) -0.005(3) -0.009(3) -0.005(3)
C30 0.020(3) 0.024(3) 0.040(3) 0.000(3) -0.006(2) -0.007(2)
C31 0.018(3) 0.026(3) 0.031(3) -0.003(2) -0.001(2) -0.011(2)
C32 0.023(3) 0.028(3) 0.031(3) 0.001(3) -0.003(2) -0.011(3)
C33 0.025(3) 0.031(3) 0.028(3) -0.004(3) -0.003(3) -0.010(3)
C34 0.022(3) 0.027(3) 0.036(3) 0.002(3) -0.004(3) -0.013(2)
C35 0.021(3) 0.025(3) 0.039(3) 0.004(3) -0.007(3) -0.006(3)
C36 0.022(3) 0.028(3) 0.035(3) -0.002(3) -0.001(2) -0.012(2)
C37 0.036(4) 0.033(4) 0.039(4) -0.006(3) -0.008(3) -0.003(3)
C38 0.022(3) 0.029(4) 0.040(4) 0.003(3) -0.010(3) -0.012(3)
C39 0.028(4) 0.032(4) 0.039(4) -0.007(3) -0.004(3) -0.006(3)
C40 0.031(3) 0.041(3) 0.042(3) 0.010(3) -0.014(3) -0.023(3)
C41 0.037(4) 0.041(3) 0.057(4) 0.017(3) -0.025(3) -0.022(3)
C42 0.043(4) 0.059(4) 0.071(4) 0.034(4) -0.031(3) -0.029(4)
C43 0.047(4) 0.086(5) 0.059(4) 0.038(4) -0.029(3) -0.037(4)
C44 0.048(4) 0.082(5) 0.042(4) 0.016(4) -0.014(3) -0.033(4)
C45 0.044(4) 0.058(4) 0.036(3) 0.008(3) -0.010(3) -0.025(3)
C46 0.041(4) 0.036(4) 0.073(5) 0.012(4) -0.024(4) -0.006(4)
C47 0.054(5) 0.113(7) 0.080(6) 0.057(6) -0.021(5) -0.035(5)
C48 0.061(5) 0.060(5) 0.038(4) -0.004(4) 0.008(4) -0.020(4)
C49 0.031(3) 0.024(3) 0.034(3) 0.000(3) -0.010(3) -0.010(3)
C50 0.034(3) 0.029(3) 0.033(3) 0.001(3) -0.008(3) -0.013(3)
C51 0.048(4) 0.024(3) 0.043(4) 0.000(3) -0.003(3) -0.016(3)
C52 0.047(4) 0.025(3) 0.043(4) -0.008(3) -0.003(3) -0.015(3)
C53 0.035(4) 0.026(3) 0.049(4) -0.010(3) -0.004(3) -0.012(3)
C54 0.034(3) 0.022(3) 0.038(3) -0.007(3) -0.007(3) -0.007(3)
C55 0.041(3) 0.025(3) 0.038(3) 0.004(3) -0.001(3) -0.014(3)
C56 0.051(4) 0.038(4) 0.037(4) 0.002(3) -0.002(3) -0.011(3)
C57 0.057(4) 0.039(4) 0.043(4) -0.003(3) 0.010(3) -0.014(4)
C58 0.050(4) 0.035(4) 0.062(4) 0.001(3) 0.010(3) -0.017(3)
C59 0.037(4) 0.039(4) 0.066(4) 0.003(3) 0.001(3) -0.020(3)
C60 0.035(3) 0.031(3) 0.053(4) 0.003(3) -0.003(3) -0.021(3)
C61 0.068(5) 0.056(5) 0.037(4) -0.006(4) -0.012(4) -0.007(5)
C62 0.061(5) 0.045(5) 0.081(6) -0.001(4) 0.021(5) -0.012(4)
C63 0.052(5) 0.045(5) 0.061(5) -0.005(4) -0.010(4) -0.028(4)
C64 0.025(3) 0.019(3) 0.043(3) -0.009(3) -0.001(3) -0.001(3)
C65 0.034(3) 0.014(3) 0.051(4) -0.008(3) -0.009(3) -0.002(3)
C66 0.025(3) 0.022(3) 0.062(4) -0.009(3) -0.004(3) 0.001(3)
C67 0.036(3) 0.021(3) 0.061(4) -0.014(3) 0.006(3) -0.005(3)
C68 0.041(4) 0.025(3) 0.042(4) -0.010(3) 0.004(3) -0.006(3)
C69 0.032(3) 0.026(3) 0.041(3) -0.012(3) -0.004(3) -0.003(3)
C70 0.037(4) 0.031(4) 0.058(4) 0.001(3) -0.018(4) -0.005(3)
C71 0.040(4) 0.031(4) 0.079(6) -0.010(4) 0.011(4) -0.008(4)
C72 0.038(4) 0.039(4) 0.043(4) -0.016(3) -0.002(3) -0.008(3)
C73 0.052(4) 0.106(6) 0.064(5) -0.026(5) -0.004(4) -0.011(4)
C74 0.059(6) 0.104(7) 0.062(6) -0.028(6) 0.000(5) -0.014(6)
C74A 0.065(6) 0.107(7) 0.064(7) -0.029(6) -0.009(5) -0.014(5)
C75 0.058(6) 0.109(7) 0.060(6) -0.024(5) 0.001(5) -0.013(6)
O1 0.036(3) 0.105(5) 0.043(3) -0.013(3) -0.004(2) -0.004(3)
C75A 0.056(6) 0.110(7) 0.056(6) -0.029(5) -0.001(5) -0.019(6)
C76 0.049(4) 0.116(6) 0.049(4) -0.016(5) -0.005(4) -0.009(4)
Cd4 0.0237(3) 0.0290(3) 0.0491(3) 0.0013(2) -0.0065(2) -0.0126(2)
Cd5 0.0296(3) 0.0335(3) 0.0418(3) -0.0048(2) 0.0018(2) -0.0191(2)
Cd6 0.0300(3) 0.0216(3) 0.0368(3) -0.0048(2) -0.0026(2) -0.0042(2)
Li2 0.048(6) 0.049(6) 0.040(5) 0.006(4) -0.012(4) -0.014(5)
Cl5 0.0338(10) 0.0346(10) 0.0418(10) -0.0054(8) 0.0003(8) -0.0178(8)
Cl6 0.0276(9) 0.0335(10) 0.0479(11) -0.0041(8) -0.0102(8) -0.0075(8)
Cl7 0.0387(10) 0.0282(9) 0.0431(11) 0.0010(8) 0.0000(8) -0.0142(8)
Cl8 0.025(2) 0.025(2) 0.025(3) -0.0022(19) -0.0026(18) -0.0133(17)
I8 0.0287(12) 0.0249(12) 0.0277(18) -0.0003(11) -0.0027(11) -0.0107(9)
C77 0.029(3) 0.046(4) 0.060(4) -0.012(3) -0.003(3) -0.021(3)
C78 0.030(3) 0.045(3) 0.074(4) -0.010(3) -0.015(3) -0.014(3)
C79 0.030(4) 0.063(5) 0.088(6) -0.022(4) -0.011(4) -0.015(3)
C80 0.032(4) 0.081(5) 0.092(6) -0.026(5) -0.006(4) -0.025(4)
C81 0.042(4) 0.077(5) 0.074(5) -0.026(4) 0.001(4) -0.038(4)
C82 0.041(3) 0.059(4) 0.058(4) -0.020(3) 0.002(3) -0.032(3)
C83 0.053(4) 0.057(4) 0.047(4) -0.013(3) 0.012(3) -0.042(3)
C84 0.059(4) 0.058(4) 0.047(4) -0.017(3) 0.010(3) -0.045(3)
C85 0.081(5) 0.052(4) 0.057(4) -0.013(3) 0.004(4) -0.048(4)
C86 0.095(5) 0.051(4) 0.057(4) -0.007(3) -0.001(4) -0.050(4)
C87 0.091(6) 0.056(4) 0.054(4) -0.008(3) 0.002(4) -0.048(4)
C88 0.073(5) 0.053(4) 0.052(4) -0.018(3) 0.007(4) -0.042(4)
C89 0.075(6) 0.060(5) 0.053(5) -0.020(4) 0.008(4) -0.037(5)
C90 0.121(8) 0.053(5) 0.073(6) -0.005(4) -0.014(6) -0.043(5)
C91 0.077(6) 0.066(5) 0.061(5) -0.027(4) 0.007(5) -0.035(5)
C92 0.032(4) 0.034(4) 0.069(6) -0.005(4) -0.022(5) -0.007(3)
C93 0.032(5) 0.031(4) 0.067(6) -0.001(4) -0.025(4) -0.005(4)
C94 0.035(5) 0.031(4) 0.068(7) -0.001(5) -0.021(5) -0.001(4)
C95 0.033(4) 0.030(4) 0.069(7) -0.001(5) -0.022(5) -0.003(4)
C96 0.030(4) 0.032(4) 0.069(7) -0.005(5) -0.024(6) -0.007(4)
C97 0.031(4) 0.032(4) 0.069(7) -0.003(4) -0.023(5) -0.006(3)
C98 0.035(7) 0.032(6) 0.067(7) -0.001(5) -0.022(6) -0.004(6)
C99 0.037(6) 0.033(5) 0.072(9) 0.000(6) -0.018(7) -0.002(5)
C100 0.036(6) 0.034(6) 0.067(8) -0.006(6) -0.024(6) -0.006(5)
C101 0.030(4) 0.033(4) 0.068(6) -0.005(4) -0.023(5) -0.008(3)
C102 0.032(5) 0.031(4) 0.066(6) -0.001(4) -0.023(4) -0.004(4)
C103 0.032(5) 0.030(5) 0.068(7) -0.001(5) -0.022(5) -0.004(4)
C104 0.030(4) 0.031(4) 0.069(7) -0.003(5) -0.023(5) -0.004(4)
C105 0.031(4) 0.030(4) 0.070(7) -0.003(5) -0.022(5) -0.006(4)
C106 0.031(4) 0.033(4) 0.068(7) -0.006(5) -0.025(5) -0.008(4)
C107 0.031(7) 0.031(6) 0.064(7) 0.000(5) -0.027(6) -0.004(6)
C108 0.036(6) 0.031(5) 0.070(9) -0.002(6) -0.021(7) -0.003(5)
C109 0.031(6) 0.034(6) 0.070(8) -0.006(6) -0.024(6) -0.010(5)
C110 0.022(3) 0.031(3) 0.038(3) -0.001(3) -0.005(3) -0.014(3)
C111 0.023(3) 0.027(3) 0.034(3) 0.000(2) -0.006(2) -0.011(2)
C112 0.027(3) 0.025(3) 0.036(3) -0.001(3) 0.001(3) -0.012(3)
C113 0.027(3) 0.031(3) 0.042(4) -0.003(3) -0.004(3) -0.015(3)
C114 0.029(3) 0.034(3) 0.034(3) -0.009(3) -0.003(3) -0.015(3)
C115 0.033(3) 0.042(3) 0.038(3) -0.008(3) -0.003(3) -0.023(3)
C116 0.026(3) 0.024(3) 0.032(3) -0.001(2) -0.001(2) -0.015(2)
C117 0.026(3) 0.026(3) 0.034(3) -0.002(3) -0.002(3) -0.011(3)
C118 0.027(3) 0.027(3) 0.033(3) -0.003(3) -0.003(3) -0.013(3)
C119 0.033(3) 0.022(3) 0.038(3) -0.002(3) 0.001(3) -0.015(3)
C120 0.033(4) 0.023(3) 0.039(3) 0.000(3) -0.001(3) -0.005(3)
C121 0.032(3) 0.027(3) 0.037(3) 0.002(3) -0.006(3) -0.009(3)
C122 0.030(4) 0.035(4) 0.041(4) -0.009(3) -0.008(3) -0.004(3)
C123 0.040(4) 0.025(4) 0.043(4) -0.008(3) 0.001(3) -0.010(3)
C124 0.041(4) 0.030(4) 0.045(4) 0.002(3) -0.009(3) -0.004(3)
C125 0.051(5) 0.059(5) 0.047(4) -0.016(4) 0.009(4) -0.037(4)
C126 0.052(5) 0.062(5) 0.051(5) -0.021(4) 0.012(4) -0.039(4)
C127 0.059(5) 0.068(5) 0.054(5) -0.022(5) 0.018(4) -0.038(5)
C128 0.068(5) 0.074(5) 0.057(5) -0.018(5) 0.021(5) -0.035(5)
C129 0.069(6) 0.074(6) 0.053(5) -0.010(5) 0.017(5) -0.030(5)
C130 0.060(5) 0.069(5) 0.050(4) -0.011(4) 0.013(5) -0.032(5)
C131 0.049(5) 0.059(6) 0.049(5) -0.024(5) 0.012(5) -0.035(5)
C132 0.082(8) 0.081(8) 0.064(7) -0.018(7) 0.031(7) -0.036(7)
C133 0.067(7) 0.076(8) 0.047(7) -0.004(7) 0.010(7) -0.021(7)
C134 0.046(4) 0.057(5) 0.047(4) -0.018(4) 0.007(3) -0.040(4)
C135 0.047(4) 0.058(5) 0.049(5) -0.024(4) 0.011(4) -0.038(4)
C136 0.051(5) 0.064(5) 0.053(5) -0.027(4) 0.014(4) -0.038(4)
C137 0.062(5) 0.072(5) 0.055(5) -0.024(4) 0.016(4) -0.042(4)
C138 0.064(5) 0.074(5) 0.055(5) -0.017(4) 0.017(4) -0.036(5)
C139 0.060(5) 0.069(5) 0.050(4) -0.016(4) 0.008(4) -0.035(4)
C140 0.045(6) 0.055(6) 0.052(6) -0.022(5) 0.006(5) -0.029(5)
C141 0.072(6) 0.084(7) 0.060(6) -0.026(5) 0.024(5) -0.046(5)
C142 0.065(6) 0.074(6) 0.049(5) -0.008(5) 0.009(5) -0.026(5)
C143 0.033(3) 0.021(3) 0.035(3) 0.001(3) 0.003(3) -0.010(3)
C144 0.027(3) 0.022(3) 0.037(3) -0.002(3) 0.005(3) -0.007(2)
C145 0.023(3) 0.024(3) 0.040(4) 0.000(3) 0.003(3) -0.005(3)
C146 0.031(3) 0.025(3) 0.039(4) -0.005(3) 0.008(3) -0.008(3)
C147 0.033(3) 0.025(3) 0.034(4) -0.004(3) 0.005(3) -0.009(3)
C148 0.033(3) 0.025(3) 0.030(3) -0.001(2) 0.002(3) -0.010(3)
C149 0.030(3) 0.021(3) 0.048(3) -0.005(3) -0.001(3) -0.006(3)
C150 0.044(4) 0.029(3) 0.045(3) -0.005(3) -0.008(3) -0.013(3)
C151 0.053(4) 0.040(4) 0.055(4) -0.012(3) -0.009(4) -0.015(3)
C152 0.054(4) 0.054(4) 0.080(4) -0.028(4) -0.014(4) -0.018(4)
C153 0.040(4) 0.038(4) 0.087(4) -0.023(4) -0.001(4) -0.017(3)
C154 0.028(3) 0.031(3) 0.069(4) -0.008(3) 0.000(3) -0.010(3)
C155 0.061(5) 0.035(4) 0.042(4) 0.000(3) -0.009(4) -0.023(4)
C156 0.081(7) 0.088(7) 0.102(6) -0.048(6) -0.022(6) -0.027(6)
C157 0.031(4) 0.046(5) 0.082(5) 0.002(4) 0.005(4) -0.021(4)
C158 0.036(3) 0.025(3) 0.030(3) -0.006(3) -0.005(3) -0.007(3)
C159 0.035(3) 0.031(3) 0.043(4) -0.001(3) -0.007(3) -0.011(3)
C160 0.034(3) 0.038(4) 0.039(4) -0.001(3) -0.006(3) -0.013(3)
C161 0.037(3) 0.034(3) 0.033(3) -0.005(3) -0.006(3) -0.002(3)
C162 0.047(4) 0.022(3) 0.034(4) -0.001(3) -0.006(3) -0.006(3)
C163 0.044(3) 0.022(3) 0.030(3) -0.003(3) -0.004(3) -0.008(3)
C164 0.040(4) 0.041(4) 0.062(5) 0.010(4) -0.009(4) -0.018(4)
C165 0.049(4) 0.045(5) 0.049(5) -0.001(4) -0.016(4) -0.005(4)
C166 0.052(4) 0.035(4) 0.032(4) 0.006(3) 0.000(3) -0.015(4)
O2 0.055(3) 0.066(4) 0.039(3) 0.005(3) -0.010(2) -0.009(3)
C167 0.065(5) 0.078(5) 0.042(4) 0.006(4) -0.007(4) -0.018(4)
C168 0.074(5) 0.081(6) 0.050(5) 0.010(4) -0.001(4) -0.021(5)
C169 0.085(6) 0.078(5) 0.053(5) 0.012(4) 0.000(5) -0.018(5)
C170 0.073(5) 0.074(5) 0.046(4) 0.009(4) -0.007(4) -0.012(4)
C171 0.076(6) 0.080(6) 0.049(6) 0.010(5) -0.002(5) -0.019(6)
C172 0.077(6) 0.078(7) 0.049(6) 0.012(5) -0.004(6) -0.016(6)
C203 0.079(12) 0.161(16) 0.136(16) -0.032(12) 0.001(11) -0.046(10)
C204 0.077(12) 0.155(16) 0.133(16) -0.042(12) -0.002(11) -0.051(10)
C205 0.069(12) 0.156(16) 0.129(17) -0.047(13) -0.002(11) -0.053(11)
C202 0.076(12) 0.162(16) 0.130(17) -0.024(12) -0.006(10) -0.044(10)
C201 0.085(14) 0.171(17) 0.134(18) -0.015(14) -0.006(12) -0.033(13)
C206 0.078(13) 0.162(17) 0.128(18) -0.029(14) 0.003(12) -0.045(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Li1 3.388(15) . ?
Cd1 Cl1 2.541(2) . ?
Cd1 Cl2 2.6188(19) . ?
Cd1 Cl4 2.676(7) . ?
Cd1 I4 2.923(5) . ?
Cd1 C1 2.127(6) . ?
Cd2 Li1 3.409(15) . ?
Cd2 Cl2 2.5907(19) . ?
Cd2 Cl3 2.6060(19) . ?
Cd2 Cl4 2.660(7) . ?
Cd2 I4 2.872(5) . ?
Cd2 C25 2.128(6) . ?
Cd3 Li1 3.308(16) . ?
Cd3 Cl1 2.606(2) . ?
Cd3 Cl3 2.5860(19) . ?
Cd3 Cl4 2.658(7) . ?
Cd3 I4 2.868(5) . ?
Cd3 C49 2.131(7) . ?
Li1 Cl1 2.312(16) . ?
Li1 Cl2 2.401(17) . ?
Li1 Cl3 2.351(15) . ?
Li1 O1 1.864(16) . ?
C1 C2 1.398(9) . ?
C1 C6 1.407(9) . ?
C2 C3 1.404(9) . ?
C2 C7 1.507(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(9) . ?
C6 C16 1.492(10) . ?
C7 C8 1.405(10) . ?
C7 C12 1.396(9) . ?
C8 C9 1.395(10) . ?
C8 C13 1.510(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(10) . ?
C10 C11 1.375(11) . ?
C10 C14 1.531(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(10) . ?
C12 C15 1.509(10) . ?
C13 H13J 0.9800 . ?
C13 H13K 0.9800 . ?
C13 H13L 0.9800 . ?
C14 H14J 0.9800 . ?
C14 H14K 0.9800 . ?
C14 H14L 0.9800 . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C16 C17 1.406(10) . ?
C16 C21 1.410(10) . ?
C17 C18 1.394(10) . ?
C17 C22 1.504(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(12) . ?
C19 C20 1.376(12) . ?
C19 C23 1.513(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(11) . ?
C21 C24 1.499(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.420(9) . ?
C25 C30 1.406(10) . ?
C26 C27 1.394(9) . ?
C26 C31 1.493(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(9) . ?
C30 C40 1.501(10) . ?
C31 C32 1.396(10) . ?
C31 C36 1.401(9) . ?
C32 C33 1.388(10) . ?
C32 C37 1.519(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(10) . ?
C34 C35 1.393(10) . ?
C34 C38 1.499(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(10) . ?
C36 C39 1.512(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.403(11) . ?
C40 C45 1.396(12) . ?
C41 C42 1.401(11) . ?
C41 C46 1.500(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(15) . ?
C43 C44 1.398(15) . ?
C43 C47 1.530(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(11) . ?
C45 C48 1.523(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.416(10) . ?
C49 C54 1.417(10) . ?
C50 C51 1.391(10) . ?
C50 C55 1.487(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C54 C64 1.513(10) . ?
C55 C56 1.399(11) . ?
C55 C60 1.396(11) . ?
C56 C57 1.402(12) . ?
C56 C61 1.518(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.371(14) . ?
C58 C59 1.382(13) . ?
C58 C62 1.516(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.407(11) . ?
C60 C63 1.502(12) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.388(11) . ?
C64 C69 1.403(11) . ?
C65 C66 1.409(11) . ?
C65 C70 1.492(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(12) . ?
C67 C68 1.374(12) . ?
C67 C71 1.529(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(11) . ?
C69 C72 1.517(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 C74 1.511(19) . ?
C73 C74A 1.58(2) . ?
C73 O1 1.396(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.71(2) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.72(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.62(2) . ?
O1 C76 1.352(10) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76 1.549(19) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
Cd4 Cl5 2.5651(19) . ?
Cd4 Cl7 2.604(2) . ?
Cd4 Cl8 2.687(7) . ?
Cd4 I8 2.894(4) . ?
Cd4 C77 2.134(8) . ?
Cd5 Cl5 2.6181(19) . ?
Cd5 Cl6 2.6301(19) . ?
Cd5 Cl8 2.631(7) . ?
Cd5 I8 2.814(4) . ?
Cd5 C110 2.128(7) . ?
Cd6 Cl6 2.616(2) . ?
Cd6 Cl7 2.5952(19) . ?
Cd6 Cl8 2.676(7) . ?
Cd6 I8 2.944(4) . ?
Cd6 C143 2.148(7) . ?
Li2 Cl5 2.363(15) . ?
Li2 Cl6 2.336(15) . ?
Li2 O2 1.883(15) . ?
C77 C78 1.396(12) . ?
C77 C82 1.403(12) . ?
C78 C79 1.398(12) . ?
C78 C92 1.45(4) . ?
C78 C101 1.58(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.383(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(12) . ?
C82 C83 1.518(13) . ?
C83 C84 1.394(12) . ?
C83 C88 1.400(13) . ?
C84 C85 1.390(14) . ?
C84 C89 1.502(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(13) . ?
C86 C87 1.389(13) . ?
C86 C90 1.528(15) . ?
C87 H87 0.9500 . ?
C87 C88 1.376(14) . ?
C88 C91 1.521(12) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.39(4) . ?
C92 C97 1.37(4) . ?
C93 C94 1.45(4) . ?
C93 C98 1.51(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.40(3) . ?
C95 C96 1.37(3) . ?
C95 C99 1.48(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.38(3) . ?
C97 C100 1.56(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.41(4) . ?
C101 C106 1.44(4) . ?
C102 C103 1.34(4) . ?
C102 C107 1.51(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.37(3) . ?
C104 C105 1.35(3) . ?
C104 C108 1.55(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.41(4) . ?
C106 C109 1.49(4) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C111 1.410(10) . ?
C110 C115 1.402(10) . ?
C111 C112 1.398(10) . ?
C111 C116 1.499(10) . ?
C112 H112 0.9500 . ?
C112 C113 1.379(10) . ?
C113 H113 0.9500 . ?
C113 C114 1.373(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.391(10) . ?
C115 C125 1.52(4) . ?
C115 C134 1.501(19) . ?
C116 C117 1.404(10) . ?
C116 C121 1.405(10) . ?
C117 C118 1.388(10) . ?
C117 C122 1.501(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.384(10) . ?
C119 C120 1.375(11) . ?
C119 C123 1.518(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.391(11) . ?
C121 C124 1.508(11) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 C126 1.38(4) . ?
C125 C130 1.36(5) . ?
C126 C127 1.43(4) . ?
C126 C131 1.45(4) . ?
C127 H127 0.9500 . ?
C127 C128 1.20(6) . ?
C128 C129 1.54(5) . ?
C128 C132 1.57(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.41(4) . ?
C130 C133 1.52(5) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C135 1.41(2) . ?
C134 C139 1.36(2) . ?
C135 C136 1.36(2) . ?
C135 C140 1.51(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.38(3) . ?
C137 C138 1.39(3) . ?
C137 C141 1.51(2) . ?
C138 H138 0.9500 . ?
C138 C139 1.42(2) . ?
C139 C142 1.51(2) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.423(10) . ?
C143 C148 1.395(11) . ?
C144 C145 1.378(10) . ?
C144 C149 1.501(11) . ?
C145 H145 0.9500 . ?
C145 C146 1.373(11) . ?
C146 H146 0.9500 . ?
C146 C147 1.370(11) . ?
C147 H147 0.9500 . ?
C147 C148 1.421(10) . ?
C148 C158 1.492(10) . ?
C149 C150 1.397(11) . ?
C149 C154 1.396(11) . ?
C150 C151 1.396(12) . ?
C150 C155 1.501(11) . ?
C151 H151 0.9500 . ?
C151 C152 1.387(14) . ?
C152 C153 1.362(14) . ?
C152 C156 1.501(14) . ?
C153 H153 0.9500 . ?
C153 C154 1.415(13) . ?
C154 C157 1.496(12) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
C157 H15I 0.9800 . ?
C158 C159 1.410(11) . ?
C158 C163 1.401(10) . ?
C159 C160 1.386(11) . ?
C159 C164 1.512(11) . ?
C160 H160 0.9500 . ?
C160 C161 1.378(11) . ?
C161 C162 1.402(12) . ?
C161 C165 1.510(11) . ?
C162 H162 0.9500 . ?
C162 C163 1.394(11) . ?
C163 C166 1.508(11) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
O2 C167 1.425(10) . ?
O2 C170 1.435(10) . ?
C167 H16J 0.9900 . ?
C167 H16K 0.9900 . ?
C167 H16L 0.9900 . ?
C167 H16M 0.9900 . ?
C167 C168 1.496(14) . ?
C167 C171 1.50(2) . ?
C168 H16N 0.9900 . ?
C168 H16O 0.9900 . ?
C168 C169 1.52(2) . ?
C169 H16P 0.9900 . ?
C169 H16Q 0.9900 . ?
C169 C170 1.521(17) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 H17C 0.9900 . ?
C170 H17D 0.9900 . ?
C170 C172 1.50(2) . ?
C171 H17E 0.9900 . ?
C171 H17F 0.9900 . ?
C171 C172 1.52(3) . ?
C172 H17G 0.9900 . ?
C172 H17H 0.9900 . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C203 C204 1.502(19) . ?
C203 C202 1.505(18) . ?
C204 H20C 0.9900 . ?
C204 H20D 0.9900 . ?
C204 C205 1.529(19) . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C202 H202 1.0000 . ?
C202 C201 1.529(18) . ?
C202 C206 1.521(18) . ?
C201 H20H 0.9800 . ?
C201 H20I 0.9800 . ?
C201 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Li1 43.0(3) . . ?
Cl1 Cd1 Cl2 87.80(7) . . ?
Cl1 Cd1 Cl4 86.77(16) . . ?
Cl1 Cd1 I4 90.80(10) . . ?
Cl2 Cd1 Li1 44.9(3) . . ?
Cl2 Cd1 Cl4 85.73(16) . . ?
Cl2 Cd1 I4 89.90(10) . . ?
Cl4 Cd1 Li1 82.4(3) . . ?
I4 Cd1 Li1 88.1(3) . . ?
C1 Cd1 Li1 142.6(3) . . ?
C1 Cd1 Cl1 118.97(18) . . ?
C1 Cd1 Cl2 128.79(19) . . ?
C1 Cd1 Cl4 134.2(2) . . ?
C1 Cd1 I4 128.6(2) . . ?
Cl2 Cd2 Li1 44.6(3) . . ?
Cl2 Cd2 Cl3 87.98(6) . . ?
Cl2 Cd2 Cl4 86.64(15) . . ?
Cl2 Cd2 I4 91.58(10) . . ?
Cl3 Cd2 Li1 43.5(3) . . ?
Cl3 Cd2 Cl4 86.62(16) . . ?
Cl3 Cd2 I4 90.72(10) . . ?
Cl4 Cd2 Li1 82.2(3) . . ?
I4 Cd2 Li1 88.5(3) . . ?
C25 Cd2 Li1 145.7(3) . . ?
C25 Cd2 Cl2 121.85(18) . . ?
C25 Cd2 Cl3 127.98(18) . . ?
C25 Cd2 Cl4 131.8(2) . . ?
C25 Cd2 I4 125.6(2) . . ?
Cl1 Cd3 Li1 44.1(3) . . ?
Cl1 Cd3 Cl4 85.84(15) . . ?
Cl1 Cd3 I4 90.71(10) . . ?
Cl3 Cd3 Li1 45.0(3) . . ?
Cl3 Cd3 Cl1 89.02(6) . . ?
Cl3 Cd3 Cl4 87.07(16) . . ?
Cl3 Cd3 I4 91.23(10) . . ?
Cl4 Cd3 Li1 84.2(3) . . ?
I4 Cd3 Li1 90.6(3) . . ?
C49 Cd3 Li1 138.8(3) . . ?
C49 Cd3 Cl1 126.5(2) . . ?
C49 Cd3 Cl3 117.61(19) . . ?
C49 Cd3 Cl4 136.6(2) . . ?
C49 Cd3 I4 130.3(2) . . ?
Cl1 Li1 Cl2 98.8(5) . . ?
Cl1 Li1 Cl3 102.6(6) . . ?
Cl3 Li1 Cl2 98.9(6) . . ?
O1 Li1 Cl1 119.0(8) . . ?
O1 Li1 Cl2 117.6(8) . . ?
O1 Li1 Cl3 116.6(7) . . ?
Cd1 Cl1 Cd3 95.85(7) . . ?
Li1 Cl1 Cd1 88.4(4) . . ?
Li1 Cl1 Cd3 84.3(4) . . ?
Cd2 Cl2 Cd1 95.25(6) . . ?
Li1 Cl2 Cd1 84.8(4) . . ?
Li1 Cl2 Cd2 86.1(4) . . ?
Cd3 Cl3 Cd2 94.58(6) . . ?
Li1 Cl3 Cd2 86.7(4) . . ?
Li1 Cl3 Cd3 84.0(4) . . ?
Cd2 Cl4 Cd1 92.3(2) . . ?
Cd3 Cl4 Cd1 91.5(2) . . ?
Cd3 Cl4 Cd2 91.7(2) . . ?
Cd2 I4 Cd1 83.22(12) . . ?
Cd3 I4 Cd1 82.56(11) . . ?
Cd3 I4 Cd2 83.30(12) . . ?
C2 C1 Cd1 121.7(5) . . ?
C2 C1 C6 119.3(6) . . ?
C6 C1 Cd1 118.9(5) . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 C7 121.1(6) . . ?
C3 C2 C7 119.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 C16 121.2(6) . . ?
C5 C6 C16 118.4(6) . . ?
C8 C7 C2 119.2(6) . . ?
C12 C7 C2 121.2(6) . . ?
C12 C7 C8 119.4(6) . . ?
C7 C8 C13 121.9(6) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 C13 119.4(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(7) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C14 119.5(7) . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 C14 122.1(7) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(7) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C15 121.3(6) . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 C15 118.8(6) . . ?
C8 C13 H13J 109.5 . . ?
C8 C13 H13K 109.5 . . ?
C8 C13 H13L 109.5 . . ?
H13J C13 H13K 109.5 . . ?
H13J C13 H13L 109.5 . . ?
H13K C13 H13L 109.5 . . ?
C10 C14 H14J 109.5 . . ?
C10 C14 H14K 109.5 . . ?
C10 C14 H14L 109.5 . . ?
H14J C14 H14K 109.5 . . ?
H14J C14 H14L 109.5 . . ?
H14K C14 H14L 109.5 . . ?
C12 C15 H15J 109.5 . . ?
C12 C15 H15K 109.5 . . ?
C12 C15 H15L 109.5 . . ?
H15J C15 H15K 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
C17 C16 C6 121.4(6) . . ?
C17 C16 C21 119.8(6) . . ?
C21 C16 C6 118.7(6) . . ?
C16 C17 C22 121.0(6) . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 C22 120.0(7) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(8) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C23 120.7(9) . . ?
C20 C19 C18 118.0(7) . . ?
C20 C19 C23 121.3(8) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.5(7) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C24 120.6(6) . . ?
C20 C21 C16 118.8(7) . . ?
C20 C21 C24 120.6(7) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Cd2 120.6(5) . . ?
C30 C25 Cd2 120.8(5) . . ?
C30 C25 C26 118.5(6) . . ?
C25 C26 C31 120.8(6) . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 C31 120.1(6) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(7) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C40 118.6(6) . . ?
C29 C30 C25 120.9(6) . . ?
C29 C30 C40 120.5(6) . . ?
C32 C31 C26 119.2(6) . . ?
C32 C31 C36 120.0(6) . . ?
C36 C31 C26 120.8(6) . . ?
C31 C32 C37 121.3(6) . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C37 119.6(6) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 117.9(6) . . ?
C33 C34 C38 121.5(6) . . ?
C35 C34 C38 120.6(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C39 121.2(6) . . ?
C35 C36 C31 119.1(6) . . ?
C35 C36 C39 119.8(6) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C30 118.9(7) . . ?
C45 C40 C30 121.1(7) . . ?
C45 C40 C41 119.8(7) . . ?
C40 C41 C46 120.9(7) . . ?
C42 C41 C40 118.8(9) . . ?
C42 C41 C46 120.3(8) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(9) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 118.7(9) . . ?
C42 C43 C47 120.8(10) . . ?
C44 C43 C47 120.5(10) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(10) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C48 120.0(7) . . ?
C44 C45 C40 120.1(9) . . ?
C44 C45 C48 119.9(8) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Cd3 119.4(5) . . ?
C50 C49 C54 119.2(7) . . ?
C54 C49 Cd3 121.4(5) . . ?
C49 C50 C55 119.2(6) . . ?
C51 C50 C49 120.0(7) . . ?
C51 C50 C55 120.8(7) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(7) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(7) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C64 121.0(6) . . ?
C53 C54 C49 119.2(7) . . ?
C53 C54 C64 119.8(7) . . ?
C56 C55 C50 120.7(7) . . ?
C60 C55 C50 119.0(7) . . ?
C60 C55 C56 120.2(8) . . ?
C55 C56 C57 118.0(8) . . ?
C55 C56 C61 121.3(8) . . ?
C57 C56 C61 120.7(8) . . ?
C56 C57 H57 118.3 . . ?
C58 C57 C56 123.4(9) . . ?
C58 C57 H57 118.3 . . ?
C57 C58 C59 117.5(8) . . ?
C57 C58 C62 121.5(9) . . ?
C59 C58 C62 120.8(10) . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 122.0(9) . . ?
C60 C59 H59 119.0 . . ?
C55 C60 C59 118.9(8) . . ?
C55 C60 C63 121.4(7) . . ?
C59 C60 C63 119.5(8) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C54 119.5(7) . . ?
C65 C64 C69 120.6(7) . . ?
C69 C64 C54 119.9(7) . . ?
C64 C65 C66 117.8(8) . . ?
C64 C65 C70 121.6(7) . . ?
C66 C65 C70 120.6(7) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.5(8) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C71 120.2(8) . . ?
C68 C67 C66 117.9(8) . . ?
C68 C67 C71 121.8(8) . . ?
C67 C68 H68 118.8 . . ?
C67 C68 C69 122.3(8) . . ?
C69 C68 H68 118.8 . . ?
C64 C69 C72 121.5(7) . . ?
C68 C69 C64 118.7(7) . . ?
C68 C69 C72 119.7(7) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 108.7 . . ?
H73C C73 H73D 110.1 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C74A C73 H73C 112.5 . . ?
C74A C73 H73D 112.5 . . ?
O1 C73 H73A 110.6 . . ?
O1 C73 H73B 110.6 . . ?
O1 C73 H73C 112.5 . . ?
O1 C73 H73D 112.5 . . ?
O1 C73 C74 105.7(10) . . ?
O1 C73 C74A 96.1(11) . . ?
C73 C74 H74A 111.7 . . ?
C73 C74 H74B 111.7 . . ?
C73 C74 C75 100.3(12) . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74A 111.7 . . ?
C75 C74 H74B 111.7 . . ?
C73 C74A H74C 112.8 . . ?
C73 C74A H74D 112.8 . . ?
C73 C74A C75A 94.6(13) . . ?
H74C C74A H74D 110.3 . . ?
C75A C74A H74C 112.8 . . ?
C75A C74A H74D 112.8 . . ?
C74 C75 H75A 113.4 . . ?
C74 C75 H75B 113.4 . . ?
H75A C75 H75B 110.7 . . ?
C76 C75 C74 91.4(12) . . ?
C76 C75 H75A 113.4 . . ?
C76 C75 H75B 113.4 . . ?
C73 O1 Li1 117.2(7) . . ?
C76 O1 Li1 124.9(8) . . ?
C76 O1 C73 114.1(8) . . ?
C74A C75A H75C 113.1 . . ?
C74A C75A H75D 113.1 . . ?
H75C C75A H75D 110.5 . . ?
C76 C75A C74A 93.2(12) . . ?
C76 C75A H75C 113.1 . . ?
C76 C75A H75D 113.1 . . ?
C75 C76 H76A 111.5 . . ?
C75 C76 H76B 111.5 . . ?
O1 C76 C75 101.2(11) . . ?
O1 C76 C75A 108.3(10) . . ?
O1 C76 H76A 111.5 . . ?
O1 C76 H76B 111.5 . . ?
O1 C76 H76C 110.0 . . ?
O1 C76 H76D 110.0 . . ?
C75A C76 H76C 110.0 . . ?
C75A C76 H76D 110.0 . . ?
H76A C76 H76B 109.3 . . ?
H76C C76 H76D 108.4 . . ?
Cl5 Cd4 Cl7 88.94(6) . . ?
Cl5 Cd4 Cl8 85.93(16) . . ?
Cl5 Cd4 I8 89.45(10) . . ?
Cl7 Cd4 Cl8 86.19(15) . . ?
Cl7 Cd4 I8 91.60(9) . . ?
C77 Cd4 Cl5 121.9(2) . . ?
C77 Cd4 Cl7 128.3(2) . . ?
C77 Cd4 Cl8 131.7(3) . . ?
C77 Cd4 I8 125.3(3) . . ?
Cl5 Cd5 Cl6 89.01(6) . . ?
Cl5 Cd5 Cl8 86.04(16) . . ?
Cl5 Cd5 I8 90.15(10) . . ?
Cl6 Cd5 Cl8 85.53(15) . . ?
Cl6 Cd5 I8 91.09(9) . . ?
C110 Cd5 Cl5 125.7(2) . . ?
C110 Cd5 Cl6 117.0(2) . . ?
C110 Cd5 Cl8 138.7(2) . . ?
C110 Cd5 I8 132.1(2) . . ?
Cl6 Cd6 Cl8 84.90(16) . . ?
Cl6 Cd6 I8 88.55(10) . . ?
Cl7 Cd6 Cl6 86.99(6) . . ?
Cl7 Cd6 Cl8 86.60(16) . . ?
Cl7 Cd6 I8 90.66(9) . . ?
C143 Cd6 Cl6 129.2(2) . . ?
C143 Cd6 Cl7 122.10(19) . . ?
C143 Cd6 Cl8 132.3(2) . . ?
C143 Cd6 I8 127.0(2) . . ?
Cl6 Li2 Cl5 103.0(6) . . ?
O2 Li2 Cl5 110.7(7) . . ?
O2 Li2 Cl6 127.5(8) . . ?
Cd4 Cl5 Cd5 95.58(6) . . ?
Li2 Cl5 Cd4 85.9(4) . . ?
Li2 Cl5 Cd5 83.8(4) . . ?
Cd6 Cl6 Cd5 95.49(6) . . ?
Li2 Cl6 Cd5 84.1(4) . . ?
Li2 Cl6 Cd6 86.7(4) . . ?
Cd6 Cl7 Cd4 95.37(6) . . ?
Li2 Cl7 Cd4 84.9(4) . . ?
Li2 Cl7 Cd6 86.5(4) . . ?
Cd5 Cl8 Cd4 92.4(2) . . ?
Cd5 Cl8 Cd6 94.0(2) . . ?
Cd6 Cl8 Cd4 91.6(2) . . ?
Cd4 I8 Cd6 82.37(10) . . ?
Cd5 I8 Cd4 84.52(11) . . ?
Cd5 I8 Cd6 84.77(11) . . ?
C78 C77 Cd4 120.3(6) . . ?
C78 C77 C82 118.7(8) . . ?
C82 C77 Cd4 121.1(7) . . ?
C77 C78 C79 120.4(9) . . ?
C77 C78 C92 120.7(15) . . ?
C77 C78 C101 123.3(15) . . ?
C79 C78 C92 118.6(16) . . ?
C79 C78 C101 116.2(16) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(10) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(9) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.7(9) . . ?
C82 C81 H81 119.7 . . ?
C77 C82 C83 119.3(8) . . ?
C81 C82 C77 120.4(9) . . ?
C81 C82 C83 120.3(8) . . ?
C84 C83 C82 120.7(8) . . ?
C84 C83 C88 118.9(9) . . ?
C88 C83 C82 120.3(8) . . ?
C83 C84 C89 120.7(9) . . ?
C85 C84 C83 119.1(9) . . ?
C85 C84 C89 120.2(8) . . ?
C84 C85 H85 118.7 . . ?
C86 C85 C84 122.7(9) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 C87 117.4(10) . . ?
C85 C86 C90 121.6(9) . . ?
C87 C86 C90 121.0(10) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 C86 121.8(10) . . ?
C88 C87 H87 119.1 . . ?
C83 C88 C91 120.0(9) . . ?
C87 C88 C83 120.1(9) . . ?
C87 C88 C91 119.9(9) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C78 115(3) . . ?
C97 C92 C78 123(2) . . ?
C97 C92 C93 121(3) . . ?
C92 C93 C94 117(3) . . ?
C92 C93 C98 121(3) . . ?
C94 C93 C98 121(2) . . ?
C93 C94 H94 119.2 . . ?
C95 C94 C93 122(2) . . ?
C95 C94 H94 119.2 . . ?
C94 C95 C99 120(2) . . ?
C96 C95 C94 117(2) . . ?
C96 C95 C99 123(2) . . ?
C95 C96 H96 118.7 . . ?
C95 C96 C97 123(2) . . ?
C97 C96 H96 118.7 . . ?
C92 C97 C96 120(2) . . ?
C92 C97 C100 121(2) . . ?
C96 C97 C100 118(2) . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 C78 125(3) . . ?
C102 C101 C106 118(3) . . ?
C106 C101 C78 116(2) . . ?
C101 C102 C107 121(3) . . ?
C103 C102 C101 120(3) . . ?
C103 C102 C107 119(2) . . ?
C102 C103 H103 118.5 . . ?
C102 C103 C104 123(2) . . ?
C104 C103 H103 118.5 . . ?
C103 C104 C108 120(2) . . ?
C105 C104 C103 118(3) . . ?
C105 C104 C108 121(2) . . ?
C104 C105 H105 118.3 . . ?
C104 C105 C106 123(2) . . ?
C106 C105 H105 118.3 . . ?
C101 C106 C109 120(2) . . ?
C105 C106 C101 116(3) . . ?
C105 C106 C109 124(3) . . ?
C102 C107 H10D 109.5 . . ?
C102 C107 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C104 C108 H10G 109.5 . . ?
C104 C108 H10H 109.5 . . ?
C104 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C111 C110 Cd5 120.1(5) . . ?
C115 C110 Cd5 121.4(5) . . ?
C115 C110 C111 118.5(6) . . ?
C110 C111 C116 121.3(6) . . ?
C112 C111 C110 119.3(6) . . ?
C112 C111 C116 119.3(6) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 C111 121.3(7) . . ?
C113 C112 H112 119.3 . . ?
C112 C113 H113 120.2 . . ?
C114 C113 C112 119.5(7) . . ?
C114 C113 H113 120.2 . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.8(7) . . ?
C115 C114 H114 119.6 . . ?
C110 C115 C125 117.7(14) . . ?
C110 C115 C134 119.3(8) . . ?
C114 C115 C110 120.6(7) . . ?
C114 C115 C125 120.5(14) . . ?
C114 C115 C134 119.4(9) . . ?
C117 C116 C111 119.3(6) . . ?
C117 C116 C121 120.1(6) . . ?
C121 C116 C111 120.6(6) . . ?
C116 C117 C122 121.3(6) . . ?
C118 C117 C116 118.5(7) . . ?
C118 C117 C122 120.3(7) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 C117 122.2(7) . . ?
C119 C118 H118 118.9 . . ?
C118 C119 C123 121.1(7) . . ?
C120 C119 C118 118.4(7) . . ?
C120 C119 C123 120.5(7) . . ?
C119 C120 H120 119.0 . . ?
C119 C120 C121 121.9(7) . . ?
C121 C120 H120 119.0 . . ?
C116 C121 C124 121.3(7) . . ?
C120 C121 C116 118.8(7) . . ?
C120 C121 C124 119.9(7) . . ?
C117 C122 H12A 109.5 . . ?
C117 C122 H12B 109.5 . . ?
C117 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C119 C123 H12D 109.5 . . ?
C119 C123 H12E 109.5 . . ?
C119 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C126 C125 C115 115(3) . . ?
C130 C125 C115 127(3) . . ?
C130 C125 C126 117(3) . . ?
C125 C126 C127 123(3) . . ?
C125 C126 C131 120(3) . . ?
C127 C126 C131 116(3) . . ?
C126 C127 H127 120.0 . . ?
C128 C127 C126 120(4) . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C129 122(3) . . ?
C127 C128 C132 130(4) . . ?
C129 C128 C132 108(3) . . ?
C128 C129 H129 122.3 . . ?
C130 C129 C128 115(3) . . ?
C130 C129 H129 122.3 . . ?
C125 C130 C129 121(4) . . ?
C125 C130 C133 120(3) . . ?
C129 C130 C133 119(3) . . ?
C126 C131 H13A 109.5 . . ?
C126 C131 H13B 109.5 . . ?
C126 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C128 C132 H13D 109.5 . . ?
C128 C132 H13E 109.5 . . ?
C128 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C135 C134 C115 120.9(14) . . ?
C139 C134 C115 121.5(14) . . ?
C139 C134 C135 117.6(17) . . ?
C134 C135 C140 119.8(14) . . ?
C136 C135 C134 120.3(18) . . ?
C136 C135 C140 119.8(17) . . ?
C135 C136 H136 118.7 . . ?
C135 C136 C137 122.6(18) . . ?
C137 C136 H136 118.7 . . ?
C136 C137 C138 118.3(16) . . ?
C136 C137 C141 120.2(18) . . ?
C138 C137 C141 121(2) . . ?
C137 C138 H138 120.7 . . ?
C137 C138 C139 119(2) . . ?
C139 C138 H138 120.7 . . ?
C134 C139 C138 122.5(18) . . ?
C134 C139 C142 120.6(15) . . ?
C138 C139 C142 116.5(17) . . ?
C135 C140 H14A 109.5 . . ?
C135 C140 H14B 109.5 . . ?
C135 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C137 C141 H14D 109.5 . . ?
C137 C141 H14E 109.5 . . ?
C137 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C144 C143 Cd6 118.3(5) . . ?
C148 C143 Cd6 122.3(5) . . ?
C148 C143 C144 119.4(7) . . ?
C143 C144 C149 119.6(6) . . ?
C145 C144 C143 119.9(7) . . ?
C145 C144 C149 120.5(7) . . ?
C144 C145 H145 119.4 . . ?
C146 C145 C144 121.1(7) . . ?
C146 C145 H145 119.4 . . ?
C145 C146 H146 120.1 . . ?
C147 C146 C145 119.8(7) . . ?
C147 C146 H146 120.1 . . ?
C146 C147 H147 119.2 . . ?
C146 C147 C148 121.5(7) . . ?
C148 C147 H147 119.2 . . ?
C143 C148 C147 118.2(7) . . ?
C143 C148 C158 123.5(6) . . ?
C147 C148 C158 118.3(7) . . ?
C150 C149 C144 121.1(7) . . ?
C154 C149 C144 119.0(7) . . ?
C154 C149 C150 119.9(8) . . ?
C149 C150 C155 121.0(7) . . ?
C151 C150 C149 119.4(8) . . ?
C151 C150 C155 119.5(8) . . ?
C150 C151 H151 119.3 . . ?
C152 C151 C150 121.4(9) . . ?
C152 C151 H151 119.3 . . ?
C151 C152 C156 119.6(11) . . ?
C153 C152 C151 118.7(9) . . ?
C153 C152 C156 121.7(10) . . ?
C152 C153 H153 119.0 . . ?
C152 C153 C154 122.1(9) . . ?
C154 C153 H153 119.0 . . ?
C149 C154 C153 118.5(8) . . ?
C149 C154 C157 120.2(8) . . ?
C153 C154 C157 121.3(8) . . ?
C150 C155 H15A 109.5 . . ?
C150 C155 H15B 109.5 . . ?
C150 C155 H15C 109.5 . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C152 C156 H15D 109.5 . . ?
C152 C156 H15E 109.5 . . ?
C152 C156 H15F 109.5 . . ?
H15D C156 H15E 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C154 C157 H15G 109.5 . . ?
C154 C157 H15H 109.5 . . ?
C154 C157 H15I 109.5 . . ?
H15G C157 H15H 109.5 . . ?
H15G C157 H15I 109.5 . . ?
H15H C157 H15I 109.5 . . ?
C159 C158 C148 119.9(7) . . ?
C163 C158 C148 120.9(7) . . ?
C163 C158 C159 119.2(7) . . ?
C158 C159 C164 120.8(7) . . ?
C160 C159 C158 119.8(7) . . ?
C160 C159 C164 119.5(7) . . ?
C159 C160 H160 118.8 . . ?
C161 C160 C159 122.3(8) . . ?
C161 C160 H160 118.8 . . ?
C160 C161 C162 117.4(7) . . ?
C160 C161 C165 121.1(8) . . ?
C162 C161 C165 121.5(7) . . ?
C161 C162 H162 118.9 . . ?
C163 C162 C161 122.2(7) . . ?
C163 C162 H162 118.9 . . ?
C158 C163 C166 122.2(7) . . ?
C162 C163 C158 119.1(7) . . ?
C162 C163 C166 118.7(7) . . ?
C159 C164 H16A 109.5 . . ?
C159 C164 H16B 109.5 . . ?
C159 C164 H16C 109.5 . . ?
H16A C164 H16B 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C161 C165 H16D 109.5 . . ?
C161 C165 H16E 109.5 . . ?
C161 C165 H16F 109.5 . . ?
H16D C165 H16E 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C163 C166 H16G 109.5 . . ?
C163 C166 H16H 109.5 . . ?
C163 C166 H16I 109.5 . . ?
H16G C166 H16H 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C167 O2 Li2 118.3(7) . . ?
C167 O2 C170 110.7(7) . . ?
C170 O2 Li2 118.3(7) . . ?
O2 C167 H16J 110.6 . . ?
O2 C167 H16K 110.6 . . ?
O2 C167 H16L 110.6 . . ?
O2 C167 H16M 110.6 . . ?
O2 C167 C168 105.8(9) . . ?
O2 C167 C171 105.5(11) . . ?
H16J C167 H16K 108.7 . . ?
H16L C167 H16M 108.8 . . ?
C168 C167 H16J 110.6 . . ?
C168 C167 H16K 110.6 . . ?
C171 C167 H16L 110.6 . . ?
C171 C167 H16M 110.6 . . ?
C167 C168 H16N 111.4 . . ?
C167 C168 H16O 111.4 . . ?
C167 C168 C169 101.8(12) . . ?
H16N C168 H16O 109.3 . . ?
C169 C168 H16N 111.4 . . ?
C169 C168 H16O 111.4 . . ?
C168 C169 H16P 111.6 . . ?
C168 C169 H16Q 111.6 . . ?
C168 C169 C170 100.8(13) . . ?
H16P C169 H16Q 109.4 . . ?
C170 C169 H16P 111.6 . . ?
C170 C169 H16Q 111.6 . . ?
O2 C170 C169 102.2(9) . . ?
O2 C170 H17A 111.3 . . ?
O2 C170 H17B 111.3 . . ?
O2 C170 H17C 111.1 . . ?
O2 C170 H17D 111.1 . . ?
O2 C170 C172 103.4(13) . . ?
C169 C170 H17A 111.3 . . ?
C169 C170 H17B 111.3 . . ?
H17A C170 H17B 109.2 . . ?
H17C C170 H17D 109.1 . . ?
C172 C170 H17C 111.1 . . ?
C172 C170 H17D 111.1 . . ?
C167 C171 H17E 111.3 . . ?
C167 C171 H17F 111.3 . . ?
C167 C171 C172 102(2) . . ?
H17E C171 H17F 109.2 . . ?
C172 C171 H17E 111.3 . . ?
C172 C171 H17F 111.3 . . ?
C170 C172 C171 101(2) . . ?
C170 C172 H17G 111.5 . . ?
C170 C172 H17H 111.5 . . ?
C171 C172 H17G 111.5 . . ?
C171 C172 H17H 111.5 . . ?
H17G C172 H17H 109.3 . . ?
H20A C203 H20B 107.4 . . ?
C204 C203 H20A 108.3 . . ?
C204 C203 H20B 108.3 . . ?
C204 C203 C202 115.8(19) . . ?
C202 C203 H20A 108.3 . . ?
C202 C203 H20B 108.3 . . ?
C203 C204 H20C 109.3 . . ?
C203 C204 H20D 109.3 . . ?
C203 C204 C205 111.6(17) . . ?
H20C C204 H20D 108.0 . . ?
C205 C204 H20C 109.3 . . ?
C205 C204 H20D 109.3 . . ?
C204 C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
C204 C205 H20G 109.5 . . ?
H20E C205 H20F 109.5 . . ?
H20E C205 H20G 109.5 . . ?
H20F C205 H20G 109.5 . . ?
C203 C202 H202 106.9 . . ?
C203 C202 C201 111.6(16) . . ?
C203 C202 C206 112.9(16) . . ?
C201 C202 H202 106.9 . . ?
C206 C202 H202 106.9 . . ?
C206 C202 C201 111.3(16) . . ?
C202 C201 H20H 109.5 . . ?
C202 C201 H20I 109.5 . . ?
C202 C201 H20J 109.5 . . ?
H20H C201 H20I 109.5 . . ?
H20H C201 H20J 109.5 . . ?
H20I C201 H20J 109.5 . . ?
C202 C206 H20K 109.5 . . ?
C202 C206 H20L 109.5 . . ?
C202 C206 H20M 109.5 . . ?
H20K C206 H20L 109.5 . . ?
H20K C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_shelx_res_file
;
TITL CDBG2G #9915 for BG/DLK in P-1
CELL 0.71073 13.8697 14.0269 42.5884 84.246 80.794 62.926
ZERR 4 0.0007 0.0007 0.0023 0.001 0.001 0.001
LATT 1
SFAC C H Cd Cl I Li O
UNIT 310 346 12 14.7388 1.2612 4 4
DFIX 2.7 0.01 Cd1 Cl4 Cd2 Cl4 Cd3 Cl4
DFIX 2.98 0.01 Cd1 I4 Cd2 I4 Cd3 I4
DFIX 2.7 0.01 Cd4 Cl8 Cd5 Cl8 Cd6 Cl8
DFIX 2.98 0.01 Cd4 I8 Cd5 I8 Cd6 I8
SADI C170 O2 O2 C167
SADI C76 O1 O1 C73
SADI C75A C76 C76 C75
SADI C74 C73 C73 C74A
SADI C75 C74 C74A C75A
SADI C74 O1 O1 C74A
SADI C75 C73 C73 C75A
SADI C74 C76 C74A C76
SADI C75A O1 O1 C75
SADI C172 C170 C170 C169
SADI C171 C167 C167 C168
SADI C172 C171 C169 C168
SADI C169 O2 O2 C172
SADI O2 C171 O2 C168
SADI C170 C171 C170 C168
SADI C167 C169 C167 C172
SADI C201 C206 C201 C203 C206 C203 C202 C204 C203 C205
SADI C206 C202 C202 C201 C203 C202 C204 C203 C205 C204
DELU
SIMU 0.01 0.01 2
L.S. 9
PLAN 20
TEMP -183
CONN 4 Li1
CONN 4 Li2
BOND $H
fmap 2
acta
MERG 2
SHEL 100 0.84
OMIT 1 7 1
REM C:/Dropbox/CIFCHECK/CDBG2G/CDBG2G/CDBG2G.hkl
WGHT 0.010000 43.919701
FVAR 0.11759 0.53787 0.80804 0.49225 0.35270 0.51723 0.70177
FVAR 0.66699
CD1 3 0.457746 0.303242 0.347607 11.00000 0.02014 0.02534 =
0.03921 -0.00378 -0.01154 -0.00458
CD2 3 0.735989 0.251300 0.369989 11.00000 0.02456 0.03101 =
0.04069 0.00360 -0.00912 -0.01645
CD3 3 0.657176 0.022487 0.373815 11.00000 0.02619 0.01871 =
0.04205 -0.00285 -0.00472 -0.00609
LI1 6 0.532267 0.228047 0.421531 11.00000 0.03653 0.07019 =
0.03914 -0.00860 -0.00451 -0.01227
CL1 4 0.455979 0.162797 0.389977 11.00000 0.03323 0.03298 =
0.05028 0.00370 -0.00514 -0.01451
CL2 4 0.531852 0.375690 0.387658 11.00000 0.02723 0.02721 =
0.05732 -0.01315 -0.01280 -0.00551
CL3 4 0.719247 0.109517 0.412053 11.00000 0.03183 0.03773 =
0.03675 -0.00049 -0.00877 -0.01807
PART 1
CL4 4 0.667188 0.168153 0.330169 71.00000 0.02160 0.02198 =
0.02958 -0.00262 -0.00491 -0.00726
PART 0
PART 2
I4 5 0.681748 0.160376 0.322033 -71.00000 0.02286 0.02713 =
0.02584 -0.00319 -0.00423 -0.01069
PART 0
C1 1 0.319372 0.388129 0.322887 11.00000 0.01551 0.02531 =
0.03294 0.00137 -0.00653 -0.00989
C2 1 0.298868 0.340975 0.298968 11.00000 0.02212 0.02279 =
0.02798 0.00173 -0.00458 -0.01117
C3 1 0.208554 0.401527 0.282554 11.00000 0.02570 0.02424 =
0.03496 0.00427 -0.01011 -0.01148
AFIX 43
H3 2 0.195204 0.369537 0.266166 11.00000 -1.20000
AFIX 0
C4 1 0.139004 0.506484 0.289803 11.00000 0.02209 0.02538 =
0.04074 0.00897 -0.01147 -0.01009
AFIX 43
H4 2 0.079023 0.546244 0.278174 11.00000 -1.20000
AFIX 0
C5 1 0.155753 0.554865 0.314004 11.00000 0.01714 0.01729 =
0.04219 0.00320 -0.00857 -0.00488
AFIX 43
H5 2 0.107231 0.627014 0.319153 11.00000 -1.20000
AFIX 0
C6 1 0.246774 0.494439 0.330903 11.00000 0.01638 0.02153 =
0.03739 0.00263 -0.00631 -0.00896
C7 1 0.373266 0.226634 0.290056 11.00000 0.02247 0.02308 =
0.02623 -0.00020 -0.00729 -0.00694
C8 1 0.340766 0.146472 0.301018 11.00000 0.02363 0.02580 =
0.04296 -0.00131 -0.00380 -0.01091
C9 1 0.406343 0.042321 0.290667 11.00000 0.03079 0.02351 =
0.04338 -0.00168 -0.00411 -0.01130
AFIX 43
H9 2 0.384989 -0.012279 0.298110 11.00000 -1.20000
AFIX 0
C10 1 0.501557 0.016328 0.269876 11.00000 0.03097 0.02885 =
0.03936 -0.00622 -0.00678 -0.00719
C11 1 0.533043 0.095569 0.260070 11.00000 0.02563 0.03514 =
0.03133 -0.00586 -0.00043 -0.00990
AFIX 43
H11 2 0.600070 0.077938 0.246613 11.00000 -1.20000
AFIX 0
C12 1 0.469782 0.200141 0.269270 11.00000 0.02743 0.03283 =
0.02835 -0.00451 -0.00260 -0.01317
C13 1 0.239210 0.169258 0.324367 11.00000 0.03420 0.03047 =
0.07214 -0.00357 0.00829 -0.01858
AFIX 137
H13J 2 0.174733 0.219197 0.314443 11.00000 -1.50000
H13K 2 0.242793 0.201111 0.343339 11.00000 -1.50000
H13L 2 0.234203 0.102253 0.330471 11.00000 -1.50000
AFIX 0
C14 1 0.569498 -0.099084 0.259024 11.00000 0.04093 0.02972 =
0.05648 -0.01270 -0.00263 -0.00355
AFIX 137
H14J 2 0.529724 -0.115984 0.245161 11.00000 -1.50000
H14K 2 0.582851 -0.148205 0.277663 11.00000 -1.50000
H14L 2 0.639404 -0.106933 0.247302 11.00000 -1.50000
AFIX 0
C15 1 0.507950 0.283423 0.256785 11.00000 0.04001 0.04576 =
0.03640 -0.00421 0.00513 -0.02384
AFIX 137
H15J 2 0.573564 0.269491 0.266068 11.00000 -1.50000
H15K 2 0.450223 0.354733 0.262616 11.00000 -1.50000
H15L 2 0.524857 0.280146 0.233562 11.00000 -1.50000
AFIX 0
C16 1 0.263770 0.547097 0.356843 11.00000 0.01907 0.02191 =
0.03963 -0.00166 -0.00796 -0.00611
C17 1 0.233718 0.527463 0.389042 11.00000 0.02172 0.02801 =
0.03692 -0.00083 -0.01106 -0.00704
C18 1 0.256326 0.574702 0.412354 11.00000 0.04585 0.03269 =
0.04119 -0.00095 -0.01674 -0.01234
AFIX 43
H18 2 0.236546 0.561027 0.434124 11.00000 -1.20000
AFIX 0
C19 1 0.307261 0.641623 0.404637 11.00000 0.05365 0.03118 =
0.05875 -0.00258 -0.02399 -0.01857
C20 1 0.335599 0.659879 0.372954 11.00000 0.04373 0.02649 =
0.06292 0.00053 -0.02066 -0.02075
AFIX 43
H20 2 0.369516 0.705833 0.367408 11.00000 -1.20000
AFIX 0
C21 1 0.316367 0.613379 0.348643 11.00000 0.02766 0.02115 =
0.04942 -0.00026 -0.01065 -0.01115
C22 1 0.174663 0.459674 0.398451 11.00000 0.03618 0.03879 =
0.03774 -0.00152 -0.00466 -0.01549
AFIX 137
H22A 2 0.217175 0.389501 0.388810 11.00000 -1.50000
H22B 2 0.102772 0.495087 0.391001 11.00000 -1.50000
H22C 2 0.165570 0.450275 0.421672 11.00000 -1.50000
AFIX 0
C23 1 0.333544 0.689233 0.430499 11.00000 0.08224 0.05015 =
0.07799 -0.01013 -0.03282 -0.03093
AFIX 137
H23A 2 0.411836 0.650459 0.432233 11.00000 -1.50000
H23B 2 0.291915 0.683173 0.450832 11.00000 -1.50000
H23C 2 0.313903 0.764902 0.425183 11.00000 -1.50000
AFIX 0
C24 1 0.346877 0.637172 0.314443 11.00000 0.03562 0.03489 =
0.05443 -0.00073 -0.00634 -0.02141
AFIX 137
H24A 2 0.280494 0.678507 0.304327 11.00000 -1.50000
H24B 2 0.391866 0.569814 0.303434 11.00000 -1.50000
H24C 2 0.388222 0.678753 0.313203 11.00000 -1.50000
AFIX 0
C25 1 0.856237 0.308544 0.363105 11.00000 0.01451 0.01951 =
0.03582 -0.00191 -0.00559 -0.00458
C26 1 0.873394 0.361247 0.334066 11.00000 0.01587 0.01993 =
0.03564 -0.00501 -0.00324 -0.00530
C27 1 0.951547 0.399376 0.330601 11.00000 0.01781 0.02161 =
0.03298 -0.00298 -0.00058 -0.00715
AFIX 43
H27 2 0.961869 0.436413 0.311426 11.00000 -1.20000
AFIX 0
C28 1 1.014447 0.384402 0.354520 11.00000 0.01782 0.02659 =
0.03906 -0.00515 -0.00395 -0.00871
AFIX 43
H28 2 1.068300 0.409750 0.351404 11.00000 -1.20000
AFIX 0
C29 1 0.999435 0.333107 0.382730 11.00000 0.02002 0.01965 =
0.03950 -0.00478 -0.00878 -0.00511
AFIX 43
H29 2 1.042171 0.323679 0.399179 11.00000 -1.20000
AFIX 0
C30 1 0.920684 0.294728 0.387120 11.00000 0.01996 0.02365 =
0.03960 -0.00049 -0.00563 -0.00653
C31 1 0.808118 0.377125 0.307632 11.00000 0.01781 0.02552 =
0.03114 -0.00295 -0.00062 -0.01122
C32 1 0.850455 0.302768 0.283552 11.00000 0.02325 0.02846 =
0.03114 0.00094 -0.00290 -0.01089
C33 1 0.793110 0.321432 0.257903 11.00000 0.02500 0.03100 =
0.02817 -0.00369 -0.00296 -0.00967
AFIX 43
H33 2 0.821601 0.270264 0.241681 11.00000 -1.20000
AFIX 0
C34 1 0.695772 0.412204 0.255225 11.00000 0.02223 0.02699 =
0.03605 0.00189 -0.00440 -0.01314
C35 1 0.653158 0.483535 0.280029 11.00000 0.02124 0.02451 =
0.03877 0.00439 -0.00748 -0.00587
AFIX 43
H35 2 0.584717 0.544667 0.279067 11.00000 -1.20000
AFIX 0
C36 1 0.707741 0.467857 0.306051 11.00000 0.02245 0.02771 =
0.03513 -0.00150 -0.00128 -0.01182
C37 1 0.957675 0.202183 0.284956 11.00000 0.03635 0.03335 =
0.03858 -0.00612 -0.00818 -0.00324
AFIX 137
H37A 2 0.951382 0.158655 0.303930 11.00000 -1.50000
H37B 2 1.016214 0.222180 0.285951 11.00000 -1.50000
H37C 2 0.974605 0.160819 0.265892 11.00000 -1.50000
AFIX 0
C38 1 0.638032 0.434584 0.226474 11.00000 0.02198 0.02895 =
0.04040 0.00310 -0.00953 -0.01175
AFIX 137
H38A 2 0.671854 0.371018 0.213399 11.00000 -1.50000
H38B 2 0.643526 0.494951 0.214006 11.00000 -1.50000
H38C 2 0.560967 0.452415 0.233222 11.00000 -1.50000
AFIX 0
C39 1 0.659439 0.549386 0.331894 11.00000 0.02795 0.03168 =
0.03892 -0.00678 -0.00421 -0.00599
AFIX 137
H39A 2 0.709064 0.580661 0.333152 11.00000 -1.50000
H39B 2 0.649155 0.514256 0.352352 11.00000 -1.50000
H39C 2 0.588799 0.606072 0.326926 11.00000 -1.50000
AFIX 0
C40 1 0.902447 0.239185 0.417859 11.00000 0.03147 0.04095 =
0.04196 0.00953 -0.01429 -0.02278
C41 1 0.960324 0.127295 0.420635 11.00000 0.03677 0.04068 =
0.05662 0.01656 -0.02518 -0.02189
C42 1 0.939536 0.075238 0.448834 11.00000 0.04282 0.05946 =
0.07105 0.03353 -0.03119 -0.02888
AFIX 43
H42 2 0.979213 -0.000406 0.451036 11.00000 -1.20000
AFIX 0
C43 1 0.862412 0.131738 0.473541 11.00000 0.04699 0.08649 =
0.05922 0.03757 -0.02914 -0.03707
C44 1 0.805334 0.243071 0.470066 11.00000 0.04757 0.08154 =
0.04213 0.01645 -0.01411 -0.03290
AFIX 43
H44 2 0.752858 0.282784 0.486979 11.00000 -1.20000
AFIX 0
C45 1 0.823753 0.296087 0.442639 11.00000 0.04424 0.05829 =
0.03625 0.00756 -0.01040 -0.02534
C46 1 1.041639 0.063818 0.393788 11.00000 0.04113 0.03570 =
0.07290 0.01237 -0.02434 -0.00579
AFIX 137
H46A 2 1.086998 0.099463 0.384945 11.00000 -1.50000
H46B 2 1.002938 0.058811 0.377161 11.00000 -1.50000
H46C 2 1.088113 -0.008299 0.401717 11.00000 -1.50000
AFIX 0
C47 1 0.836264 0.073282 0.503450 11.00000 0.05374 0.11329 =
0.08036 0.05719 -0.02112 -0.03465
AFIX 137
H47A 2 0.895467 0.000444 0.504706 11.00000 -1.50000
H47B 2 0.767725 0.069969 0.502497 11.00000 -1.50000
H47C 2 0.828848 0.111983 0.522307 11.00000 -1.50000
AFIX 0
C48 1 0.757493 0.417073 0.439156 11.00000 0.06139 0.05982 =
0.03775 -0.00402 0.00757 -0.02011
AFIX 137
H48A 2 0.724611 0.434794 0.419334 11.00000 -1.50000
H48B 2 0.805495 0.451384 0.438654 11.00000 -1.50000
H48C 2 0.699741 0.442882 0.457241 11.00000 -1.50000
AFIX 0
C49 1 0.719071 -0.147353 0.376759 11.00000 0.03135 0.02402 =
0.03416 0.00041 -0.01002 -0.01040
C50 1 0.654054 -0.193440 0.394246 11.00000 0.03384 0.02918 =
0.03281 0.00051 -0.00759 -0.01260
C51 1 0.694919 -0.304210 0.397286 11.00000 0.04816 0.02354 =
0.04340 0.00014 -0.00318 -0.01564
AFIX 43
H51 2 0.651981 -0.334963 0.409544 11.00000 -1.20000
AFIX 0
C52 1 0.797652 -0.369627 0.382556 11.00000 0.04674 0.02470 =
0.04294 -0.00844 -0.00275 -0.01487
AFIX 43
H52 2 0.824164 -0.445192 0.384353 11.00000 -1.20000
AFIX 0
C53 1 0.862610 -0.326383 0.365171 11.00000 0.03506 0.02562 =
0.04903 -0.00986 -0.00426 -0.01151
AFIX 43
H53 2 0.933116 -0.372530 0.355170 11.00000 -1.20000
AFIX 0
C54 1 0.825192 -0.215402 0.362239 11.00000 0.03369 0.02155 =
0.03779 -0.00719 -0.00728 -0.00723
C55 1 0.544114 -0.122060 0.410367 11.00000 0.04106 0.02480 =
0.03751 0.00423 -0.00112 -0.01425
C56 1 0.532655 -0.076853 0.439398 11.00000 0.05142 0.03798 =
0.03709 0.00154 -0.00170 -0.01056
C57 1 0.427643 -0.003995 0.452227 11.00000 0.05693 0.03862 =
0.04325 -0.00318 0.00977 -0.01359
AFIX 43
H57 2 0.419117 0.025440 0.472209 11.00000 -1.20000
AFIX 0
C58 1 0.336659 0.026951 0.437427 11.00000 0.04953 0.03521 =
0.06249 0.00068 0.00994 -0.01733
C59 1 0.349946 -0.019944 0.409003 11.00000 0.03674 0.03923 =
0.06570 0.00300 0.00107 -0.02027
AFIX 43
H59 2 0.287873 -0.000702 0.398482 11.00000 -1.20000
AFIX 0
C60 1 0.452698 -0.095356 0.395181 11.00000 0.03532 0.03140 =
0.05336 0.00255 -0.00272 -0.02075
C61 1 0.630484 -0.105088 0.456570 11.00000 0.06800 0.05625 =
0.03701 -0.00645 -0.01214 -0.00684
AFIX 137
H61A 2 0.679910 -0.079597 0.443742 11.00000 -1.50000
H61B 2 0.669057 -0.182979 0.459821 11.00000 -1.50000
H61C 2 0.605659 -0.070920 0.477238 11.00000 -1.50000
AFIX 0
C62 1 0.227342 0.115892 0.450116 11.00000 0.06133 0.04480 =
0.08095 -0.00136 0.02061 -0.01207
AFIX 137
H62A 2 0.220128 0.184497 0.440145 11.00000 -1.50000
H62B 2 0.222821 0.118796 0.473228 11.00000 -1.50000
H62C 2 0.168415 0.101877 0.445179 11.00000 -1.50000
AFIX 0
C63 1 0.463229 -0.138155 0.363214 11.00000 0.05214 0.04532 =
0.06063 -0.00451 -0.00971 -0.02838
AFIX 137
H63A 2 0.499216 -0.216635 0.364476 11.00000 -1.50000
H63B 2 0.506861 -0.112816 0.347469 11.00000 -1.50000
H63C 2 0.390482 -0.112942 0.356840 11.00000 -1.50000
AFIX 0
C64 1 0.899666 -0.169749 0.344784 11.00000 0.02520 0.01861 =
0.04276 -0.00930 -0.00146 -0.00149
C65 1 0.984555 -0.174424 0.359310 11.00000 0.03440 0.01380 =
0.05051 -0.00787 -0.00875 -0.00184
C66 1 1.059522 -0.142407 0.341047 11.00000 0.02520 0.02214 =
0.06225 -0.00929 -0.00435 0.00144
AFIX 43
H66 2 1.119128 -0.146958 0.350491 11.00000 -1.20000
AFIX 0
C67 1 1.049655 -0.104765 0.310024 11.00000 0.03602 0.02057 =
0.06077 -0.01412 0.00583 -0.00475
C68 1 0.962493 -0.097970 0.296847 11.00000 0.04131 0.02473 =
0.04209 -0.01041 0.00402 -0.00646
AFIX 43
H68 2 0.954293 -0.071460 0.275526 11.00000 -1.20000
AFIX 0
C69 1 0.886100 -0.128404 0.313541 11.00000 0.03237 0.02612 =
0.04123 -0.01222 -0.00427 -0.00340
C70 1 0.996081 -0.210812 0.393253 11.00000 0.03683 0.03084 =
0.05818 0.00093 -0.01754 -0.00529
AFIX 137
H70A 2 1.011928 -0.286562 0.395595 11.00000 -1.50000
H70B 2 0.927928 -0.168100 0.406698 11.00000 -1.50000
H70C 2 1.055955 -0.201669 0.399755 11.00000 -1.50000
AFIX 0
C71 1 1.136109 -0.075577 0.290893 11.00000 0.03983 0.03084 =
0.07884 -0.00986 0.01107 -0.00831
AFIX 137
H71A 2 1.208634 -0.135790 0.291918 11.00000 -1.50000
H71B 2 1.133035 -0.012383 0.299828 11.00000 -1.50000
H71C 2 1.122082 -0.059845 0.268668 11.00000 -1.50000
AFIX 0
C72 1 0.790872 -0.117569 0.297725 11.00000 0.03797 0.03890 =
0.04274 -0.01576 -0.00244 -0.00847
AFIX 137
H72A 2 0.724374 -0.055520 0.306050 11.00000 -1.50000
H72B 2 0.780690 -0.182528 0.302235 11.00000 -1.50000
H72C 2 0.806051 -0.107663 0.274675 11.00000 -1.50000
AFIX 0
C73 1 0.361127 0.325376 0.469953 11.00000 0.05211 0.10609 =
0.06426 -0.02581 -0.00447 -0.01130
PART 1
AFIX 23
H73A 2 0.317231 0.285092 0.472943 41.00000 -1.20000
H73B 2 0.337560 0.377948 0.452042 41.00000 -1.20000
AFIX 23
PART 0
PART 2
H73C 2 0.320712 0.294236 0.485289 -41.00000 -1.20000
H73D 2 0.326047 0.350258 0.450249 -41.00000 -1.20000
AFIX 0
PART 0
PART 1
C74 1 0.347560 0.381339 0.500036 41.00000 0.05889 0.10424 =
0.06165 -0.02844 -0.00034 -0.01434
AFIX 23
H74A 2 0.326521 0.345218 0.519145 41.00000 -1.20000
H74B 2 0.293160 0.457546 0.499171 41.00000 -1.20000
AFIX 0
PART 0
PART 2
C74A 1 0.375902 0.415877 0.484861 -41.00000 0.06475 0.10693 =
0.06430 -0.02880 -0.00878 -0.01353
AFIX 23
H74C 2 0.305969 0.472658 0.494552 -41.00000 -1.20000
H74D 2 0.415453 0.447896 0.469523 -41.00000 -1.20000
AFIX 0
PART 0
PART 1
C75 1 0.476557 0.367822 0.499088 21.00000 0.05762 0.10878 =
0.06013 -0.02390 0.00139 -0.01294
AFIX 23
H75A 2 0.493919 0.415730 0.483023 21.00000 -1.20000
H75B 2 0.493887 0.374589 0.520174 21.00000 -1.20000
AFIX 0
PART 0
O1 7 0.472231 0.255731 0.463970 11.00000 0.03576 0.10469 =
0.04315 -0.01338 -0.00427 -0.00437
PART 2
C75A 1 0.454727 0.331264 0.512771 -21.00000 0.05635 0.11004 =
0.05603 -0.02903 -0.00055 -0.01925
AFIX 23
H75C 2 0.494343 0.362183 0.522340 -21.00000 -1.20000
H75D 2 0.413154 0.305638 0.529599 -21.00000 -1.20000
AFIX 0
PART 0
C76 1 0.529296 0.245199 0.488108 11.00000 0.04871 0.11627 =
0.04884 -0.01597 -0.00465 -0.00915
PART 1
AFIX 23
H76A 2 0.608409 0.217311 0.480682 21.00000 -1.20000
H76B 2 0.517651 0.197706 0.505515 21.00000 -1.20000
AFIX 23
PART 0
PART 2
H76C 2 0.595255 0.254982 0.479912 -21.00000 -1.20000
H76D 2 0.552709 0.172748 0.498214 -21.00000 -1.20000
AFIX 0
PART 0
CD4 3 1.293062 0.575147 0.106998 11.00000 0.02366 0.02897 =
0.04907 0.00126 -0.00646 -0.01259
CD5 3 1.066940 0.483779 0.120960 11.00000 0.02957 0.03347 =
0.04179 -0.00476 0.00182 -0.01913
CD6 3 1.000447 0.775331 0.138314 11.00000 0.03000 0.02155 =
0.03681 -0.00476 -0.00259 -0.00423
LI2 6 1.080044 0.664133 0.065430 11.00000 0.04778 0.04930 =
0.04032 0.00597 -0.01172 -0.01414
CL5 4 1.214498 0.488095 0.074827 11.00000 0.03382 0.03459 =
0.04178 -0.00545 0.00027 -0.01777
CL6 4 0.933122 0.679456 0.103641 11.00000 0.02760 0.03347 =
0.04785 -0.00412 -0.01017 -0.00750
CL7 4 1.146161 0.762374 0.090176 11.00000 0.03865 0.02816 =
0.04310 0.00105 0.00001 -0.01416
PART 1
CL8 4 1.140798 0.576777 0.154986 81.00000 0.02486 0.02487 =
0.02500 -0.00223 -0.00264 -0.01329
PART 0
PART 2
I8 5 1.148976 0.563303 0.162820 -81.00000 0.02872 0.02490 =
0.02774 -0.00035 -0.00275 -0.01069
PART 0
C77 1 1.464672 0.521118 0.105024 11.00000 0.02863 0.04618 =
0.06034 -0.01151 -0.00280 -0.02068
C78 1 1.529147 0.422420 0.118981 11.00000 0.02978 0.04457 =
0.07376 -0.01047 -0.01484 -0.01443
C79 1 1.642022 0.385425 0.116936 11.00000 0.03004 0.06313 =
0.08827 -0.02214 -0.01114 -0.01483
AFIX 43
H79 2 1.685432 0.317896 0.126352 11.00000 -1.20000
AFIX 0
C80 1 1.690737 0.446766 0.101255 11.00000 0.03238 0.08096 =
0.09247 -0.02551 -0.00623 -0.02456
AFIX 43
H80 2 1.767447 0.421612 0.099896 11.00000 -1.20000
AFIX 0
C81 1 1.626883 0.545310 0.087512 11.00000 0.04173 0.07689 =
0.07396 -0.02560 0.00114 -0.03832
AFIX 43
H81 2 1.660329 0.587335 0.076641 11.00000 -1.20000
AFIX 0
C82 1 1.515163 0.582908 0.089483 11.00000 0.04093 0.05864 =
0.05770 -0.01976 0.00241 -0.03250
C83 1 1.446090 0.690749 0.074360 11.00000 0.05286 0.05678 =
0.04743 -0.01350 0.01157 -0.04189
C84 1 1.401654 0.783981 0.091587 11.00000 0.05937 0.05839 =
0.04708 -0.01681 0.01040 -0.04462
C85 1 1.336826 0.880983 0.077198 11.00000 0.08068 0.05219 =
0.05672 -0.01317 0.00363 -0.04830
AFIX 43
H85 2 1.307914 0.944406 0.088937 11.00000 -1.20000
AFIX 0
C86 1 1.312850 0.888895 0.046698 11.00000 0.09536 0.05127 =
0.05685 -0.00729 -0.00076 -0.05041
C87 1 1.357885 0.795160 0.029892 11.00000 0.09135 0.05606 =
0.05411 -0.00805 0.00245 -0.04782
AFIX 43
H87 2 1.344390 0.798705 0.008525 11.00000 -1.20000
AFIX 0
C88 1 1.421513 0.697317 0.043357 11.00000 0.07321 0.05346 =
0.05238 -0.01796 0.00710 -0.04244
C89 1 1.421761 0.779898 0.125427 11.00000 0.07541 0.06032 =
0.05313 -0.01999 0.00814 -0.03689
AFIX 137
H89A 2 1.499731 0.736413 0.126989 11.00000 -1.50000
H89B 2 1.379747 0.747937 0.139202 11.00000 -1.50000
H89C 2 1.398925 0.852680 0.132170 11.00000 -1.50000
AFIX 0
C90 1 1.237934 0.996008 0.031868 11.00000 0.12130 0.05305 =
0.07266 -0.00517 -0.01381 -0.04311
AFIX 137
H90A 2 1.271065 1.045158 0.030321 11.00000 -1.50000
H90B 2 1.167042 1.026878 0.045217 11.00000 -1.50000
H90C 2 1.227644 0.984688 0.010556 11.00000 -1.50000
AFIX 0
C91 1 1.467321 0.596540 0.024223 11.00000 0.07739 0.06550 =
0.06111 -0.02729 0.00652 -0.03513
AFIX 137
H91A 2 1.437585 0.548230 0.034590 11.00000 -1.50000
H91B 2 1.547083 0.560580 0.023079 11.00000 -1.50000
H91C 2 1.446805 0.615884 0.002671 11.00000 -1.50000
AFIX 0
PART 1
C92 1 1.482758 0.351311 0.132488 61.00000 0.03179 0.03360 =
0.06880 -0.00489 -0.02157 -0.00709
C93 1 1.440422 0.364814 0.164416 61.00000 0.03188 0.03147 =
0.06684 -0.00138 -0.02518 -0.00461
C94 1 1.402461 0.288767 0.179637 61.00000 0.03478 0.03069 =
0.06755 -0.00089 -0.02068 -0.00138
AFIX 43
H94 2 1.367404 0.299368 0.200951 61.00000 -1.20000
AFIX 0
C95 1 1.416235 0.199934 0.163660 61.00000 0.03332 0.03023 =
0.06915 -0.00123 -0.02212 -0.00284
C96 1 1.460296 0.192146 0.132171 61.00000 0.03040 0.03213 =
0.06855 -0.00465 -0.02432 -0.00693
AFIX 43
H96 2 1.469284 0.133294 0.120719 61.00000 -1.20000
AFIX 0
C97 1 1.492073 0.266533 0.116486 61.00000 0.03106 0.03199 =
0.06920 -0.00326 -0.02251 -0.00567
C98 1 1.432624 0.456101 0.182434 61.00000 0.03497 0.03198 =
0.06694 -0.00066 -0.02234 -0.00373
AFIX 137
H98A 2 1.378309 0.524107 0.174304 61.00000 -1.50000
H98B 2 1.503886 0.456682 0.179563 61.00000 -1.50000
H98C 2 1.410619 0.446703 0.205115 61.00000 -1.50000
AFIX 0
C99 1 1.382114 0.121249 0.180796 61.00000 0.03687 0.03275 =
0.07164 0.00006 -0.01836 -0.00249
AFIX 137
H99A 2 1.302612 0.155298 0.186420 61.00000 -1.50000
H99B 2 1.417192 0.095475 0.200220 61.00000 -1.50000
H99C 2 1.403882 0.060724 0.167126 61.00000 -1.50000
AFIX 0
C100 1 1.536954 0.252051 0.080412 61.00000 0.03557 0.03374 =
0.06727 -0.00632 -0.02384 -0.00584
AFIX 137
H10A 2 1.602308 0.263885 0.076159 61.00000 -1.50000
H10B 2 1.481091 0.303932 0.067790 61.00000 -1.50000
H10C 2 1.555673 0.179234 0.074610 61.00000 -1.50000
AFIX 0
PART 0
PART 2
C101 1 1.480695 0.350556 0.139489 -61.00000 0.03016 0.03334 =
0.06796 -0.00498 -0.02297 -0.00833
C102 1 1.421125 0.374222 0.170251 -61.00000 0.03151 0.03083 =
0.06587 -0.00088 -0.02250 -0.00418
C103 1 1.387304 0.305048 0.186129 -61.00000 0.03234 0.02957 =
0.06778 -0.00061 -0.02152 -0.00398
AFIX 43
H103 2 1.348496 0.322236 0.206898 -61.00000 -1.20000
AFIX 0
C104 1 1.406237 0.210621 0.173725 -61.00000 0.03010 0.03147 =
0.06913 -0.00269 -0.02284 -0.00398
C105 1 1.457958 0.188063 0.143877 -61.00000 0.03135 0.02973 =
0.07047 -0.00346 -0.02156 -0.00620
AFIX 43
H105 2 1.470217 0.123009 0.135252 -61.00000 -1.20000
AFIX 0
C106 1 1.494920 0.256086 0.124733 -61.00000 0.03112 0.03342 =
0.06788 -0.00589 -0.02456 -0.00841
C107 1 1.397221 0.475306 0.186197 -61.00000 0.03056 0.03060 =
0.06410 0.00011 -0.02654 -0.00421
AFIX 137
H10D 2 1.334064 0.535391 0.178173 -61.00000 -1.50000
H10E 2 1.460871 0.489865 0.181523 -61.00000 -1.50000
H10F 2 1.381196 0.466344 0.209255 -61.00000 -1.50000
AFIX 0
C108 1 1.368257 0.132488 0.193812 -61.00000 0.03568 0.03129 =
0.07025 -0.00174 -0.02062 -0.00314
AFIX 137
H10G 2 1.314570 0.124465 0.183304 -61.00000 -1.50000
H10H 2 1.334936 0.161089 0.215016 -61.00000 -1.50000
H10I 2 1.431259 0.062521 0.195812 -61.00000 -1.50000
AFIX 0
C109 1 1.549543 0.233484 0.091469 -61.00000 0.03100 0.03351 =
0.07012 -0.00555 -0.02421 -0.00989
AFIX 137
H10J 2 1.626720 0.216307 0.090688 -61.00000 -1.50000
H10K 2 1.514167 0.296658 0.077731 -61.00000 -1.50000
H10L 2 1.543756 0.172584 0.084056 -61.00000 -1.50000
AFIX 0
PART 0
C110 1 1.004956 0.368543 0.127455 11.00000 0.02247 0.03140 =
0.03794 -0.00062 -0.00469 -0.01404
C111 1 0.934863 0.367719 0.155261 11.00000 0.02306 0.02655 =
0.03421 0.00004 -0.00642 -0.01096
C112 1 0.891707 0.293970 0.158606 11.00000 0.02735 0.02549 =
0.03613 -0.00120 0.00077 -0.01247
AFIX 43
H112 2 0.844694 0.293201 0.177381 11.00000 -1.20000
AFIX 0
C113 1 0.916013 0.222337 0.135202 11.00000 0.02712 0.03067 =
0.04245 -0.00345 -0.00398 -0.01518
AFIX 43
H113 2 0.885468 0.173193 0.137774 11.00000 -1.20000
AFIX 0
C114 1 0.984670 0.222571 0.108161 11.00000 0.02880 0.03385 =
0.03396 -0.00891 -0.00280 -0.01494
AFIX 43
H114 2 1.001317 0.173435 0.091983 11.00000 -1.20000
AFIX 0
C115 1 1.030138 0.293905 0.104175 11.00000 0.03347 0.04172 =
0.03839 -0.00808 -0.00340 -0.02293
C116 1 0.909207 0.441339 0.181843 11.00000 0.02610 0.02438 =
0.03211 -0.00059 -0.00103 -0.01453
C117 1 0.977058 0.408060 0.205942 11.00000 0.02626 0.02551 =
0.03376 -0.00194 -0.00199 -0.01065
C118 1 0.947185 0.473517 0.231692 11.00000 0.02689 0.02708 =
0.03346 -0.00255 -0.00271 -0.01252
AFIX 43
H118 2 0.992915 0.451622 0.248041 11.00000 -1.20000
AFIX 0
C119 1 0.853056 0.569565 0.234348 11.00000 0.03269 0.02200 =
0.03788 -0.00184 0.00150 -0.01453
C120 1 0.789601 0.602477 0.209991 11.00000 0.03263 0.02348 =
0.03857 0.00034 -0.00149 -0.00517
AFIX 43
H120 2 0.726360 0.669632 0.211210 11.00000 -1.20000
AFIX 0
C121 1 0.815302 0.540319 0.183621 11.00000 0.03170 0.02688 =
0.03714 0.00241 -0.00610 -0.00908
C122 1 1.078456 0.303225 0.204526 11.00000 0.03010 0.03496 =
0.04120 -0.00896 -0.00757 -0.00375
AFIX 137
H12A 2 1.130177 0.304765 0.186119 11.00000 -1.50000
H12B 2 1.059500 0.245016 0.202480 11.00000 -1.50000
H12C 2 1.111907 0.291432 0.224056 11.00000 -1.50000
AFIX 0
C123 1 0.819305 0.636660 0.263588 11.00000 0.04015 0.02527 =
0.04282 -0.00828 0.00075 -0.01006
AFIX 137
H12D 2 0.877429 0.605634 0.277296 11.00000 -1.50000
H12E 2 0.752039 0.637693 0.275324 11.00000 -1.50000
H12F 2 0.806654 0.709980 0.257025 11.00000 -1.50000
AFIX 0
C124 1 0.742209 0.579301 0.157742 11.00000 0.04110 0.03033 =
0.04486 0.00182 -0.00921 -0.00420
AFIX 137
H12G 2 0.714339 0.527720 0.155596 11.00000 -1.50000
H12H 2 0.783927 0.586484 0.137559 11.00000 -1.50000
H12I 2 0.680856 0.649034 0.163252 11.00000 -1.50000
AFIX 0
PART 1
C125 1 1.087956 0.308873 0.071956 51.00000 0.05115 0.05900 =
0.04718 -0.01578 0.00949 -0.03666
C126 1 1.199218 0.244487 0.067231 51.00000 0.05206 0.06207 =
0.05098 -0.02147 0.01202 -0.03864
C127 1 1.267639 0.249218 0.038851 51.00000 0.05868 0.06762 =
0.05443 -0.02167 0.01824 -0.03763
AFIX 43
H127 2 1.343890 0.203328 0.036817 51.00000 -1.20000
AFIX 0
C128 1 1.228795 0.311064 0.017636 51.00000 0.06776 0.07449 =
0.05747 -0.01847 0.02090 -0.03533
C129 1 1.105313 0.383136 0.018929 51.00000 0.06940 0.07387 =
0.05341 -0.01019 0.01740 -0.03028
AFIX 43
H129 2 1.073703 0.427363 0.001340 51.00000 -1.20000
AFIX 0
C130 1 1.042370 0.379103 0.047932 51.00000 0.06024 0.06877 =
0.04965 -0.01071 0.01324 -0.03208
C131 1 1.254740 0.174807 0.092853 51.00000 0.04876 0.05943 =
0.04949 -0.02364 0.01164 -0.03470
AFIX 137
H13A 2 1.220040 0.128326 0.100793 51.00000 -1.50000
H13B 2 1.250044 0.218382 0.110168 51.00000 -1.50000
H13C 2 1.331604 0.130689 0.084888 51.00000 -1.50000
AFIX 0
C132 1 1.284434 0.327889 -0.016086 51.00000 0.08154 0.08066 =
0.06388 -0.01834 0.03112 -0.03553
AFIX 137
H13D 2 1.269981 0.291482 -0.031908 51.00000 -1.50000
H13E 2 1.363400 0.298062 -0.015836 51.00000 -1.50000
H13F 2 1.254708 0.404642 -0.021597 51.00000 -1.50000
AFIX 0
C133 1 0.923446 0.460756 0.053279 51.00000 0.06710 0.07637 =
0.04712 -0.00376 0.00977 -0.02100
AFIX 137
H13G 2 0.908404 0.494732 0.073684 51.00000 -1.50000
H13H 2 0.876950 0.424907 0.053560 51.00000 -1.50000
H13I 2 0.908083 0.515431 0.036050 51.00000 -1.50000
AFIX 0
PART 0
PART 2
C134 1 1.120314 0.279105 0.077516 -51.00000 0.04601 0.05702 =
0.04659 -0.01847 0.00678 -0.04018
C135 1 1.229821 0.211040 0.081458 -51.00000 0.04743 0.05776 =
0.04859 -0.02354 0.01055 -0.03782
C136 1 1.311394 0.202291 0.057613 -51.00000 0.05093 0.06390 =
0.05264 -0.02706 0.01436 -0.03760
AFIX 43
H136 2 1.384818 0.156846 0.061030 -51.00000 -1.20000
AFIX 0
C137 1 1.291617 0.256750 0.028733 -51.00000 0.06158 0.07236 =
0.05466 -0.02375 0.01602 -0.04172
C138 1 1.183601 0.321674 0.023724 -51.00000 0.06418 0.07408 =
0.05541 -0.01664 0.01704 -0.03555
AFIX 43
H138 2 1.166684 0.359909 0.004057 -51.00000 -1.20000
AFIX 0
C139 1 1.099321 0.329427 0.048680 -51.00000 0.05983 0.06863 =
0.04975 -0.01649 0.00823 -0.03500
C140 1 1.257607 0.151357 0.112885 -51.00000 0.04505 0.05522 =
0.05151 -0.02195 0.00642 -0.02947
AFIX 137
H14A 2 1.212513 0.113709 0.119166 -51.00000 -1.50000
H14B 2 1.243385 0.202339 0.129199 -51.00000 -1.50000
H14C 2 1.334926 0.099350 0.110653 -51.00000 -1.50000
AFIX 0
C141 1 1.385810 0.250780 0.004145 -51.00000 0.07175 0.08376 =
0.06014 -0.02598 0.02419 -0.04593
AFIX 137
H14D 2 1.441929 0.176255 0.002428 -51.00000 -1.50000
H14E 2 1.417031 0.294814 0.010606 -51.00000 -1.50000
H14F 2 1.359462 0.277404 -0.016521 -51.00000 -1.50000
AFIX 0
C142 1 0.984688 0.407765 0.043199 -51.00000 0.06492 0.07407 =
0.04860 -0.00774 0.00855 -0.02557
AFIX 137
H14G 2 0.963640 0.474817 0.053651 -51.00000 -1.50000
H14H 2 0.934528 0.377466 0.052080 -51.00000 -1.50000
H14I 2 0.981279 0.422003 0.020299 -51.00000 -1.50000
AFIX 0
PART 0
C143 1 0.907725 0.918980 0.164741 11.00000 0.03258 0.02074 =
0.03526 0.00077 0.00280 -0.01002
C144 1 0.802292 0.991026 0.156656 11.00000 0.02674 0.02191 =
0.03666 -0.00169 0.00467 -0.00679
C145 1 0.739716 1.083054 0.173479 11.00000 0.02274 0.02407 =
0.04045 -0.00001 0.00302 -0.00501
AFIX 43
H145 2 0.669353 1.130748 0.167970 11.00000 -1.20000
AFIX 0
C146 1 0.777295 1.106998 0.198059 11.00000 0.03086 0.02455 =
0.03872 -0.00472 0.00813 -0.00815
AFIX 43
H146 2 0.732682 1.170205 0.209632 11.00000 -1.20000
AFIX 0
C147 1 0.879291 1.039492 0.205846 11.00000 0.03291 0.02532 =
0.03361 -0.00427 0.00500 -0.00888
AFIX 43
H147 2 0.904905 1.056999 0.222765 11.00000 -1.20000
AFIX 0
C148 1 0.947696 0.943835 0.189192 11.00000 0.03253 0.02483 =
0.03017 -0.00056 0.00204 -0.00992
C149 1 0.759325 0.965216 0.130166 11.00000 0.03039 0.02084 =
0.04762 -0.00495 -0.00091 -0.00556
C150 1 0.788375 0.988353 0.098421 11.00000 0.04380 0.02861 =
0.04529 -0.00550 -0.00766 -0.01349
C151 1 0.744658 0.965580 0.074480 11.00000 0.05328 0.04007 =
0.05483 -0.01198 -0.00923 -0.01479
AFIX 43
H151 2 0.764482 0.981394 0.052910 11.00000 -1.20000
AFIX 0
C152 1 0.672916 0.920367 0.081508 11.00000 0.05423 0.05369 =
0.07969 -0.02836 -0.01404 -0.01758
C153 1 0.645491 0.897774 0.112517 11.00000 0.04028 0.03785 =
0.08692 -0.02348 -0.00057 -0.01742
AFIX 43
H153 2 0.596493 0.866649 0.117433 11.00000 -1.20000
AFIX 0
C154 1 0.687654 0.919182 0.137655 11.00000 0.02804 0.03069 =
0.06944 -0.00753 -0.00012 -0.00998
C155 1 0.863764 1.039591 0.089729 11.00000 0.06077 0.03533 =
0.04198 -0.00001 -0.00862 -0.02262
AFIX 137
H15A 2 0.924067 1.006567 0.102650 11.00000 -1.50000
H15B 2 0.823446 1.116406 0.093721 11.00000 -1.50000
H15C 2 0.892991 1.029249 0.067142 11.00000 -1.50000
AFIX 0
C156 1 0.626574 0.898792 0.055045 11.00000 0.08092 0.08775 =
0.10231 -0.04764 -0.02188 -0.02718
AFIX 137
H15D 2 0.684060 0.869444 0.037069 11.00000 -1.50000
H15E 2 0.567408 0.965753 0.048208 11.00000 -1.50000
H15F 2 0.597990 0.847089 0.062577 11.00000 -1.50000
AFIX 0
C157 1 0.658681 0.891288 0.171515 11.00000 0.03088 0.04648 =
0.08212 0.00184 0.00484 -0.02144
AFIX 137
H15G 2 0.627173 0.955600 0.184210 11.00000 -1.50000
H15H 2 0.724557 0.837015 0.179949 11.00000 -1.50000
H15I 2 0.605337 0.862978 0.172564 11.00000 -1.50000
AFIX 0
C158 1 1.058565 0.875593 0.198679 11.00000 0.03640 0.02476 =
0.03009 -0.00582 -0.00546 -0.00726
C159 1 1.142470 0.907039 0.189640 11.00000 0.03466 0.03124 =
0.04321 -0.00072 -0.00696 -0.01051
C160 1 1.244035 0.845855 0.199652 11.00000 0.03382 0.03800 =
0.03913 -0.00066 -0.00643 -0.01317
AFIX 43
H160 2 1.299571 0.868435 0.193572 11.00000 -1.20000
AFIX 0
C161 1 1.267311 0.753416 0.218116 11.00000 0.03661 0.03364 =
0.03325 -0.00531 -0.00645 -0.00185
C162 1 1.183665 0.722222 0.226646 11.00000 0.04682 0.02203 =
0.03425 -0.00115 -0.00580 -0.00595
AFIX 43
H162 2 1.197996 0.658514 0.239250 11.00000 -1.20000
AFIX 0
C163 1 1.080129 0.781572 0.217251 11.00000 0.04444 0.02223 =
0.02962 -0.00333 -0.00404 -0.00837
C164 1 1.123708 1.005774 0.168598 11.00000 0.03960 0.04051 =
0.06249 0.00978 -0.00933 -0.01757
AFIX 137
H16A 2 1.070180 1.069640 0.180113 11.00000 -1.50000
H16B 2 1.096074 1.001184 0.149300 11.00000 -1.50000
H16C 2 1.192711 1.010486 0.162744 11.00000 -1.50000
AFIX 0
C165 1 1.378638 0.688849 0.228815 11.00000 0.04868 0.04537 =
0.04869 -0.00089 -0.01650 -0.00532
AFIX 137
H16D 2 1.392296 0.731990 0.242643 11.00000 -1.50000
H16E 2 1.434561 0.668525 0.210171 11.00000 -1.50000
H16F 2 1.381288 0.624137 0.240573 11.00000 -1.50000
AFIX 0
C166 1 0.993692 0.744383 0.228546 11.00000 0.05218 0.03519 =
0.03225 0.00616 -0.00037 -0.01535
AFIX 137
H16G 2 0.925356 0.794313 0.220429 11.00000 -1.50000
H16H 2 0.981888 0.741942 0.251864 11.00000 -1.50000
H16I 2 1.017674 0.672731 0.220685 11.00000 -1.50000
AFIX 0
O2 7 1.078107 0.696179 0.021451 11.00000 0.05477 0.06559 =
0.03942 0.00469 -0.00962 -0.00931
C167 1 1.179745 0.666183 0.001575 11.00000 0.06501 0.07818 =
0.04213 0.00582 -0.00668 -0.01841
PART 1
AFIX 23
H16J 2 1.202972 0.596875 -0.008319 31.00000 -1.20000
H16K 2 1.237100 0.659372 0.014051 31.00000 -1.20000
AFIX 23
PART 0
PART 2
H16L 2 1.199746 0.600338 -0.009842 -31.00000 -1.20000
H16M 2 1.238538 0.653080 0.014348 -31.00000 -1.20000
AFIX 0
PART 0
PART 1
C168 1 1.160311 0.753846 -0.023332 31.00000 0.07447 0.08094 =
0.04957 0.01020 -0.00141 -0.02058
AFIX 23
H16N 2 1.137485 0.738530 -0.042334 31.00000 -1.20000
H16O 2 1.226220 0.765187 -0.029827 31.00000 -1.20000
AFIX 0
C169 1 1.068676 0.849399 -0.006028 31.00000 0.08529 0.07758 =
0.05309 0.01155 0.00041 -0.01804
AFIX 23
H16P 2 1.028739 0.907497 -0.021085 31.00000 -1.20000
H16Q 2 1.096118 0.877745 0.009013 31.00000 -1.20000
AFIX 0
PART 0
C170 1 0.997991 0.798593 0.011349 11.00000 0.07254 0.07366 =
0.04558 0.00907 -0.00681 -0.01214
PART 1
AFIX 23
H17A 2 0.949793 0.841073 0.029760 31.00000 -1.20000
H17B 2 0.952831 0.790770 -0.003061 31.00000 -1.20000
AFIX 23
PART 0
PART 2
H17C 2 0.992801 0.856657 0.023983 -31.00000 -1.20000
H17D 2 0.925219 0.800104 0.013307 -31.00000 -1.20000
AFIX 0
C171 1 1.162683 0.758866 -0.021470 -31.00000 0.07597 0.07993 =
0.04907 0.00996 -0.00227 -0.01853
AFIX 23
H17E 2 1.204630 0.734302 -0.042613 -31.00000 -1.20000
H17F 2 1.183946 0.809691 -0.013559 -31.00000 -1.20000
AFIX 0
C172 1 1.040508 0.809209 -0.022868 -31.00000 0.07714 0.07823 =
0.04888 0.01157 -0.00383 -0.01639
AFIX 23
H17G 2 1.012057 0.885194 -0.030245 -31.00000 -1.20000
H17H 2 1.021908 0.769531 -0.036899 -31.00000 -1.20000
AFIX 0
PART 0
PART -1
C203 1 0.033076 0.548688 0.500569 10.50000 0.07856 0.16147 =
0.13561 -0.03192 0.00062 -0.04590
AFIX 23
H20A 2 0.047292 0.567264 0.520605 10.50000 -1.20000
H20B 2 0.103051 0.519747 0.486253 10.50000 -1.20000
AFIX 0
C204 1 -0.045783 0.649723 0.485345 10.50000 0.07704 0.15521 =
0.13263 -0.04199 -0.00248 -0.05102
AFIX 23
H20C 2 -0.118019 0.676498 0.498535 10.50000 -1.20000
H20D 2 -0.054461 0.633837 0.464129 10.50000 -1.20000
AFIX 0
C205 1 -0.006574 0.736498 0.481697 10.50000 0.06925 0.15639 =
0.12855 -0.04652 -0.00185 -0.05274
AFIX 137
H20E 2 -0.053923 0.797169 0.469003 10.50000 -1.50000
H20F 2 0.068642 0.707214 0.470985 10.50000 -1.50000
H20G 2 -0.009318 0.760715 0.502766 10.50000 -1.50000
AFIX 0
C202 1 -0.002808 0.461601 0.508016 10.50000 0.07599 0.16240 =
0.12972 -0.02381 -0.00606 -0.04400
AFIX 13
H202 2 -0.078691 0.495545 0.519518 10.50000 -1.20000
AFIX 0
C201 1 0.067861 0.375107 0.530531 10.50000 0.08458 0.17128 =
0.13422 -0.01506 -0.00594 -0.03298
AFIX 137
H20H 2 0.144489 0.360041 0.524382 10.50000 -1.50000
H20I 2 0.060048 0.309638 0.529259 10.50000 -1.50000
H20J 2 0.044347 0.400193 0.552383 10.50000 -1.50000
AFIX 0
C206 1 -0.008151 0.413215 0.478319 10.50000 0.07783 0.16165 =
0.12788 -0.02898 0.00297 -0.04549
AFIX 137
H20K 2 -0.061801 0.468806 0.465821 10.50000 -1.50000
H20L 2 -0.029884 0.355862 0.484513 10.50000 -1.50000
H20M 2 0.063791 0.383803 0.465490 10.50000 -1.50000
AFIX 0
HKLF 4
REM CDBG2G #9915 for BG/DLK in P-1
REM R1 = 0.0744 for 23386 Fo > 4sig(Fo) and 0.0820 for all 25643 data
REM 1853 parameters refined using 2249 restraints
END
WGHT 0.0100 43.9384
REM Highest difference peak 1.755, deepest hole -0.900, 1-sigma level 0.115
Q1 1 1.0785 0.4869 0.0985 11.00000 0.05 1.76
Q2 1 0.6555 0.0170 0.3966 11.00000 0.05 1.51
Q3 1 1.2975 0.5643 0.1300 11.00000 0.05 1.43
Q4 1 0.9982 0.7740 0.1606 11.00000 0.05 1.34
Q5 1 0.7395 0.2430 0.3924 11.00000 0.05 1.33
Q6 1 0.7397 0.2573 0.3463 11.00000 0.05 1.31
Q7 1 0.4537 0.2955 0.3703 11.00000 0.05 1.29
Q8 1 0.4650 0.3024 0.3248 11.00000 0.05 1.21
Q9 1 1.0582 0.4780 0.1468 11.00000 0.05 1.17
Q10 1 0.4523 0.3960 0.4719 11.00000 0.05 1.16
Q11 1 0.6570 0.0312 0.3491 11.00000 0.05 1.11
Q12 1 0.4343 0.2561 0.3530 11.00000 0.05 1.10
Q13 1 1.0055 0.7833 0.1139 11.00000 0.05 1.06
Q14 1 1.3012 0.5859 0.0820 11.00000 0.05 0.98
Q15 1 0.4985 0.2709 0.5155 11.00000 0.05 0.98
Q16 1 0.6770 0.1494 0.3472 11.00000 0.05 0.83
Q17 1 1.1488 0.5813 0.1376 11.00000 0.05 0.80
Q18 1 1.0977 0.5002 0.0734 11.00000 0.05 0.77
Q19 1 0.5036 0.3872 0.5064 11.00000 0.05 0.76
Q20 1 0.6961 0.0609 0.3727 11.00000 0.05 0.76
REM The information below was added by Olex2.
REM
REM R1 = 0.0744 for 23386 Fo > 4sig(Fo) and 0.0820 for all 65163 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.76, deepest hole -0.90
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0820
REM R1_gt = 0.0744
REM wR_ref = 0.1510
REM GOOF = 1.282
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 65163
REM Reflections_gt = 23386
REM Parameters = n/a
REM Hole = 1.76
REM Peak = -0.90
REM Flack = n/a
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number 2013-2
_database_code_depnum_ccdc_archive 'CCDC 956482'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_3.2THF
_nottingham_internal_coll_name CDBG2A
_nottingham_internal_coll_number 9032
_nottingham_internal_coll_client BG2/DLK
_nottingham_internal_coll_type hemisphere
_nottingham_internal_coll_frame_time '60 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user BG
_nottingham_internal_coll_date 10/6/2010
_nottingham_internal_process_user BG
_nottingham_internal_process_date 11/06/2010
_nottingham_internal_solution_user bmg
_nottingham_internal_solution_date 1/6/2010
_nottingham_internal_refinement_user wl/bmg
_nottingham_internal_refinement_date 22/11/2010
_nottingham_internal_validation_user wl
_nottingham_internal_validation_date 22/11/2010
_nottingham_internal_archive_date 23/11/2010
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 374 79 '2(C4 H8 O)'
2 0.500 1.000 0.500 374 79 '2(C4 H8 O)'
_platon_squeeze_details
;
A disordered uncoordinated THF molecule was identified in the difference map,
but a sensible disorder model could not be developed, so this was removed using
PLATON SQUEEZE.
;
_refine_special_details
;
A disordered THF molecule was removed using PLATON SQUEEZE, see details above.
Hyrdogen atoms were placed in calculated positions and refined using a riding
model; methyl groups were refined as rigid rotors, except for C23 and C23A,
which were modeled as having two possible, half-occupied, fixed positions.
The molecule exhibits significant disorder in all the exterior ligands. Chemically
equivalent bonds of the different disorder components of the coordinated THF
molecule were restrained to be equivalent. The C16-C24, C16A-C24A, C40-C48 and
C40A-C48A mesityl groups were restrained to be approximately flat. All mesityl
groups were also restrained to have equivalent 1-2 and 1-3 distances. Rigid
bond and similarity restraints were applied to the thermal paramters of all atoms.
Sensible anisotropic models could not be developed for C22, C22A, C37A and C46A,
so these atoms were refined isotropically.
;
_audit_creation_method 'enCIFer editing of SHELXL-97 created file'
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C104 H116 Cd5 Cl8 Li2 O2, 2(C4 H8 O)'
_chemical_formula_sum 'C112 H132 Cd5 Cl8 Li2 O4'
_chemical_formula_weight 2401.66
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'
Cd Cd -0.8075 1.2024 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P2(1)/n '
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 16.3276(11)
_cell_length_b 20.5180(15)
_cell_length_c 17.4669(12)
_cell_angle_alpha 90.00
_cell_angle_beta 103.9790(10)
_cell_angle_gamma 90.00
_cell_volume 5678.3(7)
_cell_formula_units_Z 2
_cell_measurement_temperature 90(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min 2.32
_cell_measurement_theta_max 27.05
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.13
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2436
_exptl_absorpt_coefficient_mu 1.156
_exptl_absorpt_correction_T_min 0.521
_exptl_absorpt_correction_T_max 0.746
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS 2007/2'
_diffrn_ambient_temperature 90(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_decay_% 0
_diffrn_reflns_number 27903
_diffrn_reflns_av_R_equivalents 0.0698
_diffrn_reflns_av_sigmaI/netI 0.0849
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 1.99
_diffrn_reflns_theta_max 25.00
_reflns_number_total 9993
_reflns_number_gt 7502
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics ' ? '
_computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+21.9189P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 9993
_refine_ls_number_parameters 816
_refine_ls_number_restraints 1728
_refine_ls_R_factor_all 0.1200
_refine_ls_R_factor_gt 0.0928
_refine_ls_wR_factor_ref 0.2104
_refine_ls_wR_factor_gt 0.1978
_refine_ls_goodness_of_fit_ref 1.193
_refine_ls_restrained_S_all 1.110
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.15899(4) -0.07891(3) 1.10366(4) 0.0412(2) Uani 1 1 d U . .
Cd2 Cd 0.03085(4) 0.00900(4) 1.22215(4) 0.0497(2) Uani 1 1 d U . .
Cd3 Cd 0.0000 0.0000 1.0000 0.0443(3) Uani 1 2 d SU . .
Li1 Li 0.0397(11) -0.1315(9) 1.1224(12) 0.066(3) Uani 1 1 d U C .
Cl1 Cl -0.09528(12) 0.03960(11) 1.09731(12) 0.0384(5) Uani 1 1 d U . .
Cl2 Cl 0.11494(15) -0.03086(15) 1.12424(15) 0.0595(7) Uani 1 1 d U . .
Cl3 Cl -0.07087(15) -0.11626(12) 1.00560(15) 0.0509(6) Uani 1 1 d U . .
Cl4 Cl -0.02907(16) -0.10488(16) 1.21900(18) 0.0704(8) Uani 1 1 d U . .
C1 C -0.2836(5) -0.1054(5) 1.1076(5) 0.0413(19) Uani 1 1 d U A .
C2 C -0.3549(5) -0.0714(5) 1.0624(6) 0.050(2) Uani 1 1 d U . .
C3 C -0.4350(6) -0.0913(5) 1.0639(7) 0.059(3) Uani 1 1 d U . .
H3 H -0.4821 -0.0688 1.0324 0.071 Uiso 1 1 calc R . .
C4 C -0.4483(6) -0.1417(6) 1.1089(7) 0.065(3) Uani 1 1 d U . .
H4 H -0.5045 -0.1539 1.1087 0.078 Uiso 1 1 calc R . .
C5 C -0.3815(6) -0.1760(5) 1.1553(6) 0.058(3) Uani 1 1 d U A .
H5 H -0.3915 -0.2115 1.1869 0.070 Uiso 1 1 calc R . .
C6 C -0.2992(5) -0.1580(5) 1.1553(5) 0.045(2) Uani 1 1 d U . .
C7 C -0.3412(5) -0.0141(4) 1.0144(5) 0.0408(17) Uani 1 1 d DU . .
C8 C -0.3397(6) 0.0490(4) 1.0472(5) 0.050(2) Uani 1 1 d DU . .
C9 C -0.3297(6) 0.1029(5) 1.0020(5) 0.054(2) Uani 1 1 d DU . .
H9 H -0.3297 0.1452 1.0240 0.065 Uiso 1 1 calc R . .
C10 C -0.3198(6) 0.0966(4) 0.9265(6) 0.053(2) Uani 1 1 d DU . .
C11 C -0.3213(5) 0.0351(4) 0.8954(6) 0.051(2) Uani 1 1 d DU . .
H11 H -0.3158 0.0305 0.8428 0.061 Uiso 1 1 calc R . .
C12 C -0.3306(5) -0.0215(4) 0.9381(5) 0.050(2) Uani 1 1 d DU . .
C13 C -0.3489(8) 0.0574(6) 1.1301(6) 0.073(3) Uani 1 1 d DU . .
H13A H -0.3058 0.0315 1.1661 0.109 Uiso 1 1 calc R . .
H13C H -0.4051 0.0427 1.1333 0.109 Uiso 1 1 calc R . .
H13B H -0.3419 0.1035 1.1449 0.109 Uiso 1 1 calc R . .
C14 C -0.3086(7) 0.1554(5) 0.8768(7) 0.073(3) Uani 1 1 d DU . .
H14B H -0.2495 0.1584 0.8740 0.109 Uiso 1 1 calc R . .
H14C H -0.3244 0.1951 0.9010 0.109 Uiso 1 1 calc R . .
H14A H -0.3448 0.1505 0.8235 0.109 Uiso 1 1 calc R . .
C15 C -0.3286(7) -0.0874(5) 0.9030(6) 0.065(3) Uani 1 1 d DU . .
H15B H -0.2713 -0.1052 0.9192 0.098 Uiso 1 1 calc R . .
H15A H -0.3454 -0.0841 0.8453 0.098 Uiso 1 1 calc R . .
H15C H -0.3678 -0.1162 0.9212 0.098 Uiso 1 1 calc R . .
C16 C -0.224(3) -0.188(3) 1.215(3) 0.050(4) Uani 0.16(4) 1 d PDU A 1
C17 C -0.172(4) -0.159(3) 1.283(3) 0.053(5) Uani 0.16(4) 1 d PDU A 1
C18 C -0.101(4) -0.193(3) 1.325(3) 0.058(5) Uani 0.16(4) 1 d PDU A 1
H18 H -0.0653 -0.1746 1.3703 0.069 Uiso 0.16(4) 1 calc PR A 1
C19 C -0.082(4) -0.254(3) 1.300(4) 0.062(5) Uani 0.16(4) 1 d PDU A 1
C20 C -0.135(4) -0.282(3) 1.235(4) 0.060(5) Uani 0.16(4) 1 d PDU A 1
H20 H -0.1218 -0.3239 1.2190 0.072 Uiso 0.16(4) 1 calc PR A 1
C21 C -0.207(4) -0.249(3) 1.191(4) 0.057(5) Uani 0.16(4) 1 d PDU A 1
C22 C -0.192(5) -0.093(3) 1.309(5) 0.063(14) Uiso 0.16(4) 1 d PDU A 1
H22A H -0.1846 -0.0599 1.2711 0.095 Uiso 0.16(4) 1 calc PR A 1
H22C H -0.1547 -0.0830 1.3610 0.095 Uiso 0.16(4) 1 calc PR A 1
H22B H -0.2512 -0.0917 1.3139 0.095 Uiso 0.16(4) 1 calc PR A 1
C23 C -0.005(5) -0.291(4) 1.346(6) 0.071(12) Uani 0.16(4) 1 d PDU A 1
H23A H 0.0249 -0.2644 1.3910 0.107 Uiso 0.08(2) 1 calc PR A 1
H23B H 0.0332 -0.3001 1.3117 0.107 Uiso 0.08(2) 1 calc PR A 1
H23C H -0.0223 -0.3322 1.3657 0.107 Uiso 0.08(2) 1 calc PR A 1
H23D H -0.0010 -0.3334 1.3213 0.107 Uiso 0.08(2) 1 calc PR A 1
H23E H -0.0093 -0.2977 1.4006 0.107 Uiso 0.08(2) 1 calc PR A 1
H23F H 0.0462 -0.2656 1.3466 0.107 Uiso 0.08(2) 1 calc PR A 1
C24 C -0.259(5) -0.280(4) 1.118(5) 0.064(12) Uani 0.16(4) 1 d PDU A 1
H24A H -0.2298 -0.2754 1.0752 0.096 Uiso 0.16(4) 1 calc PR A 1
H24C H -0.3139 -0.2580 1.1028 0.096 Uiso 0.16(4) 1 calc PR A 1
H24B H -0.2673 -0.3262 1.1274 0.096 Uiso 0.16(4) 1 calc PR A 1
C16A C -0.2263(7) -0.1953(6) 1.2043(8) 0.048(2) Uani 0.84(4) 1 d PDU A 2
C17A C -0.1929(9) -0.1743(7) 1.2819(7) 0.053(3) Uani 0.84(4) 1 d PDU A 2
C18A C -0.1256(10) -0.2094(8) 1.3299(8) 0.062(3) Uani 0.84(4) 1 d PDU A 2
H18A H -0.1029 -0.1955 1.3826 0.075 Uiso 0.84(4) 1 calc PR A 2
C19A C -0.0920(9) -0.2636(8) 1.3019(9) 0.060(3) Uani 0.84(4) 1 d PDU A 2
C20A C -0.1247(10) -0.2826(7) 1.2260(9) 0.063(3) Uani 0.84(4) 1 d PDU A 2
H20A H -0.1010 -0.3193 1.2062 0.075 Uiso 0.84(4) 1 calc PR A 2
C21A C -0.1925(9) -0.2498(7) 1.1759(8) 0.056(3) Uani 0.84(4) 1 d PDU A 2
C22A C -0.2250(14) -0.1132(10) 1.3119(9) 0.072(5) Uani 0.84(4) 1 d PDU A 2
H22D H -0.2275 -0.0781 1.2733 0.108 Uiso 0.84(4) 1 calc PR A 2
H22F H -0.1868 -0.1006 1.3621 0.108 Uiso 0.84(4) 1 calc PR A 2
H22E H -0.2815 -0.1210 1.3199 0.108 Uiso 0.84(4) 1 calc PR A 2
C23A C -0.0175(11) -0.2988(10) 1.3558(13) 0.079(5) Uani 0.84(4) 1 d PDU A 2
H23G H -0.0040 -0.2780 1.4079 0.119 Uiso 0.42(2) 1 calc PR A 2
H23H H 0.0317 -0.2963 1.3329 0.119 Uiso 0.42(2) 1 calc PR A 2
H23I H -0.0323 -0.3445 1.3612 0.119 Uiso 0.42(2) 1 calc PR A 2
H23J H 0.0009 -0.3346 1.3268 0.119 Uiso 0.42(2) 1 calc PR A 2
H23K H -0.0347 -0.3162 1.4017 0.119 Uiso 0.42(2) 1 calc PR A 2
H23L H 0.0292 -0.2680 1.3734 0.119 Uiso 0.42(2) 1 calc PR A 2
C24A C -0.2256(15) -0.2722(8) 1.0926(10) 0.079(6) Uani 0.84(4) 1 d PDU A 2
H24D H -0.2186 -0.2374 1.0564 0.118 Uiso 0.84(4) 1 calc PR A 2
H24F H -0.2856 -0.2831 1.0839 0.118 Uiso 0.84(4) 1 calc PR A 2
H24E H -0.1943 -0.3109 1.0831 0.118 Uiso 0.84(4) 1 calc PR A 2
C25 C 0.0740(5) 0.0667(5) 1.3255(5) 0.0463(19) Uani 1 1 d U B .
C26 C 0.1337(6) 0.0388(6) 1.3891(6) 0.054(2) Uani 1 1 d U . .
C27 C 0.1642(7) 0.0760(6) 1.4580(6) 0.068(3) Uani 1 1 d U B .
H27 H 0.2041 0.0577 1.5014 0.082 Uiso 1 1 calc R . .
C28 C 0.1366(7) 0.1383(7) 1.4623(7) 0.072(3) Uani 1 1 d U . .
H28 H 0.1588 0.1634 1.5084 0.086 Uiso 1 1 calc R B .
C29 C 0.0770(7) 0.1657(6) 1.4010(6) 0.068(3) Uani 1 1 d U B .
H29 H 0.0570 0.2087 1.4056 0.081 Uiso 1 1 calc R . .
C30 C 0.0463(6) 0.1295(5) 1.3321(5) 0.049(2) Uani 1 1 d U . .
C31 C 0.1621(8) -0.0347(7) 1.3897(10) 0.051(2) Uani 0.782(15) 1 d PDU B 1
C32 C 0.1185(8) -0.0834(6) 1.4194(9) 0.049(3) Uani 0.782(15) 1 d PDU B 1
C33 C 0.1458(8) -0.1483(6) 1.4182(8) 0.056(3) Uani 0.782(15) 1 d PDU B 1
H33 H 0.1171 -0.1817 1.4391 0.067 Uiso 0.782(15) 1 calc PR B 1
C34 C 0.2131(8) -0.1646(6) 1.3875(8) 0.061(3) Uani 0.782(15) 1 d PDU B 1
C35 C 0.2532(9) -0.1164(7) 1.3575(9) 0.062(3) Uani 0.782(15) 1 d PDU B 1
H35 H 0.2994 -0.1276 1.3359 0.075 Uiso 0.782(15) 1 calc PR B 1
C36 C 0.2289(7) -0.0508(7) 1.3574(8) 0.057(3) Uani 0.782(15) 1 d PDU B 1
C37 C 0.0435(10) -0.0674(8) 1.4507(12) 0.055(4) Uani 0.782(15) 1 d PDU B 1
H37C H 0.0598 -0.0359 1.4939 0.083 Uiso 0.782(15) 1 calc PR B 1
H37B H 0.0223 -0.1072 1.4702 0.083 Uiso 0.782(15) 1 calc PR B 1
H37A H -0.0008 -0.0485 1.4084 0.083 Uiso 0.782(15) 1 calc PR B 1
C38 C 0.2422(11) -0.2352(7) 1.3904(12) 0.089(5) Uani 0.782(15) 1 d PDU B 1
H38A H 0.2496 -0.2481 1.3385 0.133 Uiso 0.782(15) 1 calc PR B 1
H38B H 0.1997 -0.2632 1.4049 0.133 Uiso 0.782(15) 1 calc PR B 1
H38C H 0.2960 -0.2397 1.4297 0.133 Uiso 0.782(15) 1 calc PR B 1
C39 C 0.2752(8) 0.0011(8) 1.3252(9) 0.066(4) Uani 0.782(15) 1 d PDU B 1
H39B H 0.3297 -0.0159 1.3202 0.099 Uiso 0.782(15) 1 calc PR B 1
H39C H 0.2844 0.0385 1.3611 0.099 Uiso 0.782(15) 1 calc PR B 1
H39A H 0.2417 0.0148 1.2733 0.099 Uiso 0.782(15) 1 calc PR B 1
C31A C 0.171(3) -0.0122(18) 1.383(4) 0.055(4) Uani 0.218(15) 1 d PDU B 2
C32A C 0.139(3) -0.0669(18) 1.415(4) 0.055(4) Uani 0.218(15) 1 d PDU B 2
C33A C 0.180(3) -0.1271(17) 1.416(3) 0.057(4) Uani 0.218(15) 1 d PDU B 2
H33A H 0.1582 -0.1649 1.4351 0.068 Uiso 0.218(15) 1 calc PR B 2
C34A C 0.252(3) -0.1314(18) 1.388(3) 0.061(5) Uani 0.218(15) 1 d PDU B 2
C35A C 0.277(2) -0.0789(19) 1.351(3) 0.061(5) Uani 0.218(15) 1 d PDU B 2
H35A H 0.3188 -0.0847 1.3218 0.074 Uiso 0.218(15) 1 calc PR B 2
C36A C 0.242(3) -0.0166(18) 1.354(3) 0.057(4) Uani 0.218(15) 1 d PDU B 2
C37A C 0.067(4) -0.059(3) 1.453(5) 0.045(11) Uiso 0.218(15) 1 d PDU B 2
H37F H 0.0830 -0.0293 1.4983 0.068 Uiso 0.218(15) 1 calc PR B 2
H37E H 0.0522 -0.1017 1.4720 0.068 Uiso 0.218(15) 1 calc PR B 2
H37D H 0.0176 -0.0415 1.4152 0.068 Uiso 0.218(15) 1 calc PR B 2
C38A C 0.290(3) -0.198(2) 1.377(3) 0.074(9) Uani 0.218(15) 1 d PDU B 2
H38D H 0.2542 -0.2197 1.3308 0.112 Uiso 0.218(15) 1 calc PR B 2
H38F H 0.2931 -0.2244 1.4240 0.112 Uiso 0.218(15) 1 calc PR B 2
H38E H 0.3467 -0.1918 1.3686 0.112 Uiso 0.218(15) 1 calc PR B 2
C39A C 0.272(3) 0.040(2) 1.315(3) 0.061(9) Uani 0.218(15) 1 d PDU B 2
H39F H 0.2718 0.0795 1.3467 0.091 Uiso 0.218(15) 1 calc PR B 2
H39D H 0.2341 0.0464 1.2625 0.091 Uiso 0.218(15) 1 calc PR B 2
H39E H 0.3293 0.0318 1.3094 0.091 Uiso 0.218(15) 1 calc PR B 2
C40 C -0.0093(16) 0.1565(10) 1.2663(14) 0.048(3) Uani 0.43(4) 1 d PDU B 1
C41 C -0.0966(17) 0.1573(10) 1.2602(13) 0.048(4) Uani 0.43(4) 1 d PDU B 1
C42 C -0.1498(18) 0.1877(12) 1.1946(14) 0.054(4) Uani 0.43(4) 1 d PDU B 1
H42 H -0.2088 0.1890 1.1906 0.064 Uiso 0.43(4) 1 calc PR B 1
C43 C -0.1181(18) 0.2158(13) 1.1357(15) 0.052(4) Uani 0.43(4) 1 d PDU B 1
C44 C -0.0328(18) 0.2143(14) 1.1429(14) 0.049(4) Uani 0.43(4) 1 d PDU B 1
H44 H -0.0105 0.2337 1.1028 0.058 Uiso 0.43(4) 1 calc PR B 1
C45 C 0.0229(15) 0.1848(13) 1.2079(14) 0.045(4) Uani 0.43(4) 1 d PDU B 1
C46 C -0.1316(18) 0.1260(15) 1.3233(14) 0.048(5) Uani 0.43(4) 1 d PDU B 1
H46A H -0.1084 0.0819 1.3338 0.072 Uiso 0.43(4) 1 calc PR B 1
H46B H -0.1932 0.1236 1.3056 0.072 Uiso 0.43(4) 1 calc PR B 1
H46C H -0.1160 0.1520 1.3716 0.072 Uiso 0.43(4) 1 calc PR B 1
C47 C -0.177(2) 0.2480(18) 1.0645(18) 0.074(9) Uani 0.43(4) 1 d PDU B 1
H47A H -0.1718 0.2259 1.0161 0.112 Uiso 0.43(4) 1 calc PR B 1
H47B H -0.1619 0.2940 1.0622 0.112 Uiso 0.43(4) 1 calc PR B 1
H47C H -0.2355 0.2446 1.0694 0.112 Uiso 0.43(4) 1 calc PR B 1
C48 C 0.1157(16) 0.185(2) 1.212(2) 0.069(8) Uani 0.43(4) 1 d PDU B 1
H48A H 0.1247 0.1969 1.1601 0.103 Uiso 0.43(4) 1 calc PR B 1
H48B H 0.1392 0.1417 1.2268 0.103 Uiso 0.43(4) 1 calc PR B 1
H48C H 0.1439 0.2171 1.2512 0.103 Uiso 0.43(4) 1 calc PR B 1
C40A C -0.0204(13) 0.1610(8) 1.2625(11) 0.047(3) Uani 0.57(4) 1 d PDU B 2
C41A C -0.1065(13) 0.1514(9) 1.2577(11) 0.046(3) Uani 0.57(4) 1 d PDU B 2
C42A C -0.1660(14) 0.1831(9) 1.1975(11) 0.054(4) Uani 0.57(4) 1 d PDU B 2
H42A H -0.2246 0.1768 1.1933 0.065 Uiso 0.57(4) 1 calc PR B 2
C43A C -0.1402(14) 0.2234(10) 1.1446(11) 0.050(4) Uani 0.57(4) 1 d PDU B 2
C44A C -0.0563(14) 0.2329(11) 1.1502(11) 0.053(4) Uani 0.57(4) 1 d PDU B 2
H44A H -0.0390 0.2610 1.1137 0.064 Uiso 0.57(4) 1 calc PR B 2
C45A C 0.0050(13) 0.2018(11) 1.2091(11) 0.050(4) Uani 0.57(4) 1 d PDU B 2
C46A C -0.1367(17) 0.1067(13) 1.3130(15) 0.063(7) Uiso 0.57(4) 1 d PDU B 2
H46D H -0.1363 0.0616 1.2945 0.094 Uiso 0.57(4) 1 calc PR B 2
H46E H -0.1943 0.1188 1.3148 0.094 Uiso 0.57(4) 1 calc PR B 2
H46F H -0.0994 0.1104 1.3660 0.094 Uiso 0.57(4) 1 calc PR B 2
C47A C -0.2040(17) 0.2585(13) 1.0798(13) 0.066(7) Uani 0.57(4) 1 d PDU B 2
H47D H -0.2121 0.2339 1.0304 0.099 Uiso 0.57(4) 1 calc PR B 2
H47E H -0.1831 0.3022 1.0724 0.099 Uiso 0.57(4) 1 calc PR B 2
H47F H -0.2580 0.2619 1.0948 0.099 Uiso 0.57(4) 1 calc PR B 2
C48A C 0.0963(14) 0.2136(15) 1.2123(15) 0.062(6) Uani 0.57(4) 1 d PDU B 2
H48D H 0.1209 0.1744 1.1947 0.093 Uiso 0.57(4) 1 calc PR B 2
H48F H 0.1265 0.2239 1.2665 0.093 Uiso 0.57(4) 1 calc PR B 2
H48E H 0.1014 0.2502 1.1776 0.093 Uiso 0.57(4) 1 calc PR B 2
O1 O 0.0830(5) -0.2159(4) 1.1307(5) 0.084(2) Uani 1 1 d DU . .
C49 C 0.1293(10) -0.2426(7) 1.2031(9) 0.103(4) Uani 1 1 d DU C .
H49B H 0.0995 -0.2347 1.2453 0.124 Uiso 1 1 calc R . .
H49A H 0.1860 -0.2224 1.2189 0.124 Uiso 1 1 calc R . .
C50 C 0.1366(11) -0.3129(7) 1.1901(10) 0.112(4) Uani 1 1 d DU . .
H50C H 0.1946 -0.3238 1.1862 0.134 Uiso 0.42(3) 1 calc PR C 2
H50D H 0.1241 -0.3379 1.2344 0.134 Uiso 0.42(3) 1 calc PR C 2
H50B H 0.1905 -0.3302 1.2225 0.134 Uiso 0.58(3) 1 d PR C 1
H50A H 0.0892 -0.3371 1.2029 0.134 Uiso 0.58(3) 1 d PR C 1
C51 C 0.134(2) -0.3174(12) 1.1064(13) 0.109(6) Uani 0.58(3) 1 d PDU C 1
H51B H 0.1137 -0.3607 1.0849 0.131 Uiso 0.58(3) 1 calc PR C 1
H51A H 0.1905 -0.3092 1.0965 0.131 Uiso 0.58(3) 1 calc PR C 1
C51A C 0.077(3) -0.3288(11) 1.1179(19) 0.106(6) Uani 0.42(3) 1 d PDU C 2
H51D H 0.0369 -0.3623 1.1273 0.128 Uiso 0.42(3) 1 calc PR C 2
H51C H 0.1064 -0.3459 1.0788 0.128 Uiso 0.42(3) 1 calc PR C 2
C52 C 0.072(2) -0.2641(10) 1.0717(12) 0.101(5) Uani 0.58(3) 1 d PDU C 1
H52A H 0.0851 -0.2463 1.0231 0.121 Uiso 0.58(3) 1 calc PR C 1
H52B H 0.0138 -0.2810 1.0587 0.121 Uiso 0.58(3) 1 calc PR C 1
C52A C 0.032(2) -0.2688(10) 1.0892(18) 0.093(6) Uani 0.42(3) 1 d PDU C 2
H52C H 0.0259 -0.2645 1.0316 0.112 Uiso 0.42(3) 1 calc PR C 2
H52D H -0.0243 -0.2687 1.1001 0.112 Uiso 0.42(3) 1 calc PR C 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0254(3) 0.0515(4) 0.0416(4) 0.0026(3) -0.0019(3) -0.0012(3)
Cd2 0.0354(4) 0.0737(5) 0.0329(4) -0.0084(3) -0.0054(3) 0.0006(3)
Cd3 0.0347(5) 0.0583(7) 0.0356(5) -0.0041(4) 0.0002(4) -0.0068(4)
Li1 0.040(5) 0.059(5) 0.090(8) 0.004(4) -0.005(6) 0.013(5)
Cl1 0.0287(10) 0.0571(14) 0.0271(11) -0.0119(9) 0.0021(8) -0.0132(9)
Cl2 0.0368(12) 0.086(2) 0.0524(16) -0.0028(13) 0.0040(11) 0.0026(12)
Cl3 0.0424(12) 0.0518(15) 0.0570(15) -0.0113(11) 0.0092(11) -0.0035(10)
Cl4 0.0443(14) 0.085(2) 0.0709(18) 0.0183(15) -0.0066(12) -0.0046(13)
C1 0.031(3) 0.046(5) 0.040(5) 0.007(3) -0.004(3) -0.002(3)
C2 0.031(4) 0.049(5) 0.061(5) 0.009(4) -0.006(4) -0.003(4)
C3 0.034(4) 0.061(6) 0.075(7) 0.021(5) -0.004(4) -0.002(4)
C4 0.033(4) 0.070(7) 0.087(7) 0.024(5) 0.004(5) -0.002(4)
C5 0.039(4) 0.056(6) 0.078(7) 0.029(5) 0.011(4) -0.001(4)
C6 0.033(4) 0.050(5) 0.047(5) 0.010(4) 0.004(3) 0.002(3)
C7 0.017(3) 0.044(4) 0.052(4) 0.013(3) -0.010(3) 0.001(3)
C8 0.031(4) 0.051(4) 0.065(5) 0.007(4) 0.004(4) 0.000(4)
C9 0.046(5) 0.042(5) 0.069(5) 0.000(4) 0.004(5) 0.003(4)
C10 0.031(4) 0.055(5) 0.070(6) 0.013(4) 0.005(4) -0.001(4)
C11 0.032(4) 0.059(5) 0.060(5) 0.008(4) 0.006(4) -0.002(4)
C12 0.026(4) 0.054(5) 0.058(5) 0.006(4) -0.013(4) -0.005(4)
C13 0.086(8) 0.053(7) 0.081(7) -0.001(5) 0.024(7) -0.001(6)
C14 0.061(7) 0.061(6) 0.097(8) 0.023(6) 0.019(6) -0.001(6)
C15 0.074(7) 0.059(6) 0.049(6) -0.002(5) -0.010(5) -0.012(6)
C16 0.042(7) 0.056(7) 0.050(8) 0.015(6) 0.007(7) 0.009(7)
C17 0.046(9) 0.063(9) 0.048(8) 0.016(7) 0.006(7) 0.006(7)
C18 0.050(9) 0.064(9) 0.054(9) 0.022(8) 0.003(8) 0.005(8)
C19 0.050(9) 0.066(9) 0.065(9) 0.022(8) 0.001(7) 0.010(7)
C20 0.050(9) 0.058(8) 0.068(9) 0.019(8) 0.005(8) 0.012(7)
C21 0.048(9) 0.057(8) 0.061(9) 0.014(7) 0.003(8) 0.010(7)
C23 0.058(19) 0.071(19) 0.08(2) 0.033(19) -0.001(15) 0.013(14)
C24 0.06(2) 0.063(18) 0.060(19) 0.003(14) 0.003(14) 0.022(19)
C16A 0.038(4) 0.054(6) 0.051(5) 0.015(4) 0.006(4) 0.008(4)
C17A 0.047(6) 0.065(7) 0.046(5) 0.017(5) 0.010(5) 0.006(5)
C18A 0.058(7) 0.073(7) 0.050(5) 0.024(5) 0.002(5) 0.007(5)
C19A 0.043(6) 0.064(7) 0.068(6) 0.023(5) 0.003(5) 0.004(5)
C20A 0.054(6) 0.057(6) 0.074(6) 0.017(5) 0.007(5) 0.019(5)
C21A 0.048(6) 0.055(6) 0.061(6) 0.013(5) 0.004(5) 0.009(4)
C22A 0.074(10) 0.087(10) 0.055(8) 0.001(7) 0.015(7) 0.018(8)
C23A 0.053(8) 0.083(10) 0.092(10) 0.038(8) 0.001(7) 0.013(7)
C24A 0.094(13) 0.057(9) 0.073(9) -0.005(7) -0.003(9) 0.012(9)
C25 0.031(4) 0.069(5) 0.036(4) 0.001(3) 0.003(3) -0.009(3)
C26 0.039(5) 0.083(5) 0.036(4) -0.004(4) 0.000(4) -0.005(4)
C27 0.063(6) 0.092(6) 0.040(5) -0.008(5) -0.007(4) -0.013(5)
C28 0.067(7) 0.090(7) 0.047(6) -0.018(5) -0.007(5) -0.019(6)
C29 0.067(6) 0.073(6) 0.052(5) -0.013(5) -0.007(4) -0.020(5)
C30 0.050(4) 0.059(5) 0.035(4) -0.004(3) 0.003(3) -0.020(4)
C31 0.034(5) 0.082(6) 0.031(5) -0.007(5) -0.002(4) 0.005(5)
C32 0.039(6) 0.074(6) 0.029(5) -0.006(5) -0.002(5) 0.005(5)
C33 0.047(6) 0.077(6) 0.041(6) -0.012(6) 0.005(5) 0.003(5)
C34 0.042(6) 0.081(7) 0.054(7) -0.020(6) 0.001(5) 0.006(5)
C35 0.038(6) 0.092(7) 0.056(8) -0.011(7) 0.011(5) 0.012(6)
C36 0.032(5) 0.086(7) 0.047(6) -0.019(6) 0.000(4) -0.005(5)
C37 0.058(11) 0.067(10) 0.043(8) -0.002(7) 0.017(9) 0.003(7)
C38 0.075(11) 0.090(8) 0.096(12) -0.008(9) 0.012(9) 0.025(8)
C39 0.033(6) 0.097(10) 0.056(9) -0.001(9) -0.013(5) -0.009(8)
C31A 0.033(8) 0.086(7) 0.038(9) -0.006(7) -0.007(7) 0.001(7)
C32A 0.038(9) 0.079(7) 0.040(9) -0.006(8) -0.003(8) 0.009(7)
C33A 0.041(9) 0.079(8) 0.045(9) -0.014(9) 0.000(8) 0.009(8)
C34A 0.040(9) 0.083(9) 0.055(10) -0.012(9) 0.001(9) 0.012(8)
C35A 0.039(9) 0.087(9) 0.052(10) -0.014(9) -0.001(8) 0.004(8)
C36A 0.032(8) 0.085(9) 0.045(9) -0.010(9) -0.008(7) 0.002(8)
C38A 0.068(19) 0.089(12) 0.066(19) -0.011(17) 0.017(17) 0.024(15)
C39A 0.038(18) 0.083(15) 0.06(2) -0.016(19) 0.015(15) 0.005(19)
C40 0.055(6) 0.048(7) 0.036(6) -0.007(6) 0.003(5) -0.010(6)
C41 0.056(6) 0.047(7) 0.038(7) -0.009(6) 0.004(6) -0.005(7)
C42 0.055(8) 0.053(8) 0.048(7) -0.008(6) 0.003(6) 0.001(7)
C43 0.059(9) 0.047(8) 0.042(7) -0.005(6) -0.005(7) -0.001(8)
C44 0.061(9) 0.045(10) 0.037(7) -0.002(7) 0.007(7) 0.001(8)
C45 0.053(8) 0.039(9) 0.039(7) -0.004(7) 0.005(6) -0.003(7)
C46 0.056(11) 0.041(13) 0.047(10) -0.021(9) 0.013(9) -0.001(11)
C47 0.074(16) 0.076(17) 0.061(14) 0.010(12) -0.007(13) 0.012(14)
C48 0.055(9) 0.07(2) 0.077(17) 0.019(17) 0.017(10) 0.008(13)
C40A 0.056(6) 0.046(6) 0.034(5) -0.008(5) 0.003(5) -0.009(5)
C41A 0.055(6) 0.043(6) 0.035(6) -0.012(5) 0.002(5) -0.007(6)
C42A 0.057(7) 0.052(7) 0.050(7) -0.007(5) 0.004(6) 0.003(6)
C43A 0.057(8) 0.049(8) 0.037(7) -0.006(5) -0.001(6) 0.009(7)
C44A 0.063(8) 0.049(9) 0.042(7) 0.000(6) 0.000(7) 0.003(7)
C45A 0.057(7) 0.051(8) 0.037(6) -0.004(6) 0.000(6) -0.011(6)
C47A 0.060(12) 0.074(14) 0.049(11) -0.012(9) -0.014(10) 0.016(11)
C48A 0.062(9) 0.061(15) 0.061(11) 0.026(11) 0.012(9) 0.001(10)
O1 0.081(5) 0.070(4) 0.095(6) 0.014(4) 0.011(4) 0.025(4)
C49 0.120(9) 0.076(7) 0.103(7) 0.017(6) 0.007(7) 0.025(7)
C50 0.136(10) 0.077(7) 0.108(8) 0.017(7) 0.004(7) 0.022(7)
C51 0.123(13) 0.086(9) 0.111(9) 0.010(8) 0.015(11) 0.050(9)
C51A 0.125(12) 0.075(7) 0.109(11) 0.011(8) 0.008(10) 0.033(10)
C52 0.116(11) 0.084(8) 0.100(8) 0.006(6) 0.018(9) 0.048(9)
C52A 0.108(12) 0.070(7) 0.097(11) -0.002(9) 0.017(9) 0.034(9)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 C1 2.123(9) . ?
Cd1 Cl4 2.603(3) . ?
Cd1 Cl3 2.604(3) . ?
Cd1 Cl1 2.658(2) . ?
Cd1 Li1 3.359(17) . ?
Cd2 C25 2.132(10) . ?
Cd2 Cl4 2.529(3) . ?
Cd2 Cl2 2.572(3) . ?
Cd2 Cl1 2.687(2) . ?
Cd2 Li1 3.39(2) . ?
Cd3 Cl2 2.582(3) 3_557 ?
Cd3 Cl2 2.582(3) . ?
Cd3 Cl3 2.663(3) . ?
Cd3 Cl3 2.663(3) 3_557 ?
Cd3 Cl1 2.692(2) . ?
Cd3 Cl1 2.692(2) 3_557 ?
Cd3 Li1 3.406(19) 3_557 ?
Cd3 Li1 3.406(19) . ?
Li1 O1 1.86(2) . ?
Li1 Cl4 2.31(2) . ?
Li1 Cl3 2.396(18) . ?
Li1 Cl2 2.40(2) . ?
C1 C2 1.422(12) . ?
C1 C6 1.423(12) . ?
C2 C3 1.375(13) . ?
C2 C7 1.493(12) . ?
C3 C4 1.350(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(12) . ?
C5 H5 0.9500 . ?
C6 C16A 1.498(14) . ?
C6 C16 1.53(5) . ?
C7 C12 1.392(10) . ?
C7 C8 1.413(10) . ?
C8 C9 1.391(10) . ?
C8 C13 1.502(11) . ?
C9 C10 1.372(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(11) . ?
C10 C14 1.524(11) . ?
C11 C12 1.409(10) . ?
C11 H11 0.9500 . ?
C12 C15 1.488(11) . ?
C13 H13A 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.386(15) . ?
C16 C17 1.403(15) . ?
C17 C18 1.408(15) . ?
C17 C22 1.502(15) . ?
C18 C19 1.379(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(16) . ?
C19 C23 1.527(11) . ?
C20 C21 1.407(15) . ?
C20 H20 0.9500 . ?
C21 C24 1.496(15) . ?
C22 H22A 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C16A C21A 1.390(11) . ?
C16A C17A 1.401(11) . ?
C17A C18A 1.408(11) . ?
C17A C22A 1.502(12) . ?
C18A C19A 1.380(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.362(12) . ?
C19A C23A 1.527(10) . ?
C20A C21A 1.405(11) . ?
C20A H20A 0.9500 . ?
C21A C24A 1.496(12) . ?
C22A H22D 0.9800 . ?
C22A H22F 0.9800 . ?
C22A H22E 0.9800 . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
C23A H23J 0.9800 . ?
C23A H23K 0.9800 . ?
C23A H23L 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24F 0.9800 . ?
C24A H24E 0.9800 . ?
C25 C30 1.379(14) . ?
C25 C26 1.410(13) . ?
C26 C31A 1.22(3) . ?
C26 C27 1.411(14) . ?
C26 C31 1.578(17) . ?
C27 C28 1.363(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(13) . ?
C29 H29 0.9500 . ?
C30 C40 1.40(3) . ?
C30 C40A 1.56(2) . ?
C31 C36 1.384(12) . ?
C31 C32 1.398(12) . ?
C32 C33 1.406(12) . ?
C32 C37 1.494(12) . ?
C33 C34 1.375(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(13) . ?
C34 C38 1.521(13) . ?
C35 C36 1.404(13) . ?
C35 H35 0.9500 . ?
C36 C39 1.491(13) . ?
C37 H37C 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39A 0.9800 . ?
C31A C36A 1.387(15) . ?
C31A C32A 1.403(15) . ?
C32A C33A 1.407(15) . ?
C32A C37A 1.500(15) . ?
C33A C34A 1.378(16) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.369(16) . ?
C34A C38A 1.526(15) . ?
C35A C36A 1.406(15) . ?
C35A H35A 0.9500 . ?
C36A C39A 1.493(16) . ?
C37A H37F 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37D 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38F 0.9800 . ?
C38A H38E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C40 C45 1.384(13) . ?
C40 C41 1.404(14) . ?
C41 C42 1.405(13) . ?
C41 C46 1.503(14) . ?
C42 C43 1.383(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(14) . ?
C43 C47 1.528(14) . ?
C44 C45 1.408(14) . ?
C44 H44 0.9500 . ?
C45 C48 1.500(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40A C45A 1.388(13) . ?
C40A C41A 1.401(12) . ?
C41A C42A 1.407(13) . ?
C41A C46A 1.501(13) . ?
C42A C43A 1.379(13) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.364(14) . ?
C43A C47A 1.522(13) . ?
C44A C45A 1.404(13) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.499(13) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48F 0.9800 . ?
C48A H48E 0.9800 . ?
O1 C52 1.410(19) . ?
O1 C49 1.418(15) . ?
O1 C52A 1.45(2) . ?
C49 C50 1.470(19) . ?
C49 H49B 0.9900 . ?
C49 H49A 0.9900 . ?
C50 C51A 1.43(2) . ?
C50 C51 1.45(2) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50A 0.9899 . ?
C51 C52 1.51(3) . ?
C51 H51B 0.9900 . ?
C51 H51A 0.9900 . ?
C51A C52A 1.45(3) . ?
C51A H51D 0.9900 . ?
C51A H51C 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
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
C1 Cd1 Cl4 122.1(2) . . ?
C1 Cd1 Cl3 129.2(3) . . ?
Cl4 Cd1 Cl3 88.42(9) . . ?
C1 Cd1 Cl1 128.6(3) . . ?
Cl4 Cd1 Cl1 88.03(8) . . ?
Cl3 Cd1 Cl1 87.58(7) . . ?
C1 Cd1 Li1 145.6(4) . . ?
Cl4 Cd1 Li1 43.3(4) . . ?
Cl3 Cd1 Li1 45.2(4) . . ?
Cl1 Cd1 Li1 85.4(3) . . ?
C25 Cd2 Cl4 125.4(3) . . ?
C25 Cd2 Cl2 128.3(2) . . ?
Cl4 Cd2 Cl2 87.57(10) . . ?
C25 Cd2 Cl1 126.1(3) . . ?
Cl4 Cd2 Cl1 88.94(8) . . ?
Cl2 Cd2 Cl1 87.84(7) . . ?
C25 Cd2 Li1 149.5(4) . . ?
Cl4 Cd2 Li1 42.9(4) . . ?
Cl2 Cd2 Li1 44.9(4) . . ?
Cl1 Cd2 Li1 84.3(3) . . ?
Cl2 Cd3 Cl2 180.0 3_557 . ?
Cl2 Cd3 Cl3 90.94(9) 3_557 . ?
Cl2 Cd3 Cl3 89.06(9) . . ?
Cl2 Cd3 Cl3 89.06(9) 3_557 3_557 ?
Cl2 Cd3 Cl3 90.94(9) . 3_557 ?
Cl3 Cd3 Cl3 180.0 . 3_557 ?
Cl2 Cd3 Cl1 92.47(7) 3_557 . ?
Cl2 Cd3 Cl1 87.53(7) . . ?
Cl3 Cd3 Cl1 85.68(7) . . ?
Cl3 Cd3 Cl1 94.32(7) 3_557 . ?
Cl2 Cd3 Cl1 87.53(7) 3_557 3_557 ?
Cl2 Cd3 Cl1 92.47(7) . 3_557 ?
Cl3 Cd3 Cl1 94.32(7) . 3_557 ?
Cl3 Cd3 Cl1 85.68(7) 3_557 3_557 ?
Cl1 Cd3 Cl1 180.0 . 3_557 ?
Cl2 Cd3 Li1 44.7(3) 3_557 3_557 ?
Cl2 Cd3 Li1 135.3(3) . 3_557 ?
Cl3 Cd3 Li1 135.6(3) . 3_557 ?
Cl3 Cd3 Li1 44.4(3) 3_557 3_557 ?
Cl1 Cd3 Li1 96.1(3) . 3_557 ?
Cl1 Cd3 Li1 83.9(3) 3_557 3_557 ?
Cl2 Cd3 Li1 135.3(3) 3_557 . ?
Cl2 Cd3 Li1 44.7(3) . . ?
Cl3 Cd3 Li1 44.4(3) . . ?
Cl3 Cd3 Li1 135.6(3) 3_557 . ?
Cl1 Cd3 Li1 83.9(3) . . ?
Cl1 Cd3 Li1 96.1(3) 3_557 . ?
Li1 Cd3 Li1 179.999(2) 3_557 . ?
O1 Li1 Cl4 113.9(10) . . ?
O1 Li1 Cl3 112.4(10) . . ?
Cl4 Li1 Cl3 101.1(6) . . ?
O1 Li1 Cl2 128.0(9) . . ?
Cl4 Li1 Cl2 97.2(7) . . ?
Cl3 Li1 Cl2 100.2(7) . . ?
Cd1 Cl1 Cd2 89.04(7) . . ?
Cd1 Cl1 Cd3 92.40(7) . . ?
Cd2 Cl1 Cd3 89.73(7) . . ?
Li1 Cl2 Cd2 85.9(5) . . ?
Li1 Cl2 Cd3 86.2(4) . . ?
Cd2 Cl2 Cd3 94.85(8) . . ?
Li1 Cl3 Cd1 84.3(5) . . ?
Li1 Cl3 Cd3 84.5(5) . . ?
Cd1 Cl3 Cd3 94.28(8) . . ?
Li1 Cl4 Cd2 88.9(5) . . ?
Li1 Cl4 Cd1 86.1(4) . . ?
Cd2 Cl4 Cd1 93.80(10) . . ?
C2 C1 C6 117.3(8) . . ?
C2 C1 Cd1 121.3(7) . . ?
C6 C1 Cd1 121.4(6) . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 C7 121.1(8) . . ?
C1 C2 C7 119.0(8) . . ?
C4 C3 C2 121.7(9) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 121.1(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.7(8) . . ?
C5 C6 C16A 119.8(9) . . ?
C1 C6 C16A 119.5(8) . . ?
C5 C6 C16 120(2) . . ?
C1 C6 C16 118(2) . . ?
C12 C7 C8 119.6(8) . . ?
C12 C7 C2 121.4(8) . . ?
C8 C7 C2 118.9(8) . . ?
C9 C8 C7 119.4(8) . . ?
C9 C8 C13 120.6(8) . . ?
C7 C8 C13 120.0(8) . . ?
C10 C9 C8 121.8(9) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 118.2(8) . . ?
C11 C10 C14 119.7(9) . . ?
C9 C10 C14 122.1(9) . . ?
C10 C11 C12 122.8(9) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C11 118.1(8) . . ?
C7 C12 C15 120.9(8) . . ?
C11 C12 C15 121.0(9) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
C21 C16 C17 120.4(17) . . ?
C21 C16 C6 110(3) . . ?
C17 C16 C6 129(3) . . ?
C16 C17 C18 119.0(16) . . ?
C16 C17 C22 120.4(19) . . ?
C18 C17 C22 121(2) . . ?
C19 C18 C17 120.7(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.4(17) . . ?
C20 C19 C23 121(2) . . ?
C18 C19 C23 120(2) . . ?
C19 C20 C21 122.1(18) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 118.4(17) . . ?
C16 C21 C24 122(2) . . ?
C20 C21 C24 120(2) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
C19 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
C19 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C21A C16A C17A 119.8(9) . . ?
C21A C16A C6 122.4(10) . . ?
C17A C16A C6 117.8(10) . . ?
C16A C17A C18A 118.9(9) . . ?
C16A C17A C22A 120.5(9) . . ?
C18A C17A C22A 120.5(10) . . ?
C19A C18A C17A 121.4(10) . . ?
C19A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C20A C19A C18A 118.6(9) . . ?
C20A C19A C23A 122.1(11) . . ?
C18A C19A C23A 119.2(11) . . ?
C19A C20A C21A 122.3(10) . . ?
C19A C20A H20A 118.9 . . ?
C21A C20A H20A 118.9 . . ?
C16A C21A C20A 119.0(9) . . ?
C16A C21A C24A 120.8(9) . . ?
C20A C21A C24A 120.2(10) . . ?
C17A C22A H22D 109.5 . . ?
C17A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
C17A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22F C22A H22E 109.5 . . ?
C19A C23A H23G 109.5 . . ?
C19A C23A H23H 109.5 . . ?
H23G C23A H23H 109.5 . . ?
C19A C23A H23I 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C19A C23A H23J 109.5 . . ?
H23G C23A H23J 141.1 . . ?
H23H C23A H23J 56.3 . . ?
H23I C23A H23J 56.3 . . ?
C19A C23A H23K 109.5 . . ?
H23G C23A H23K 56.3 . . ?
H23H C23A H23K 141.1 . . ?
H23I C23A H23K 56.3 . . ?
H23J C23A H23K 109.5 . . ?
C19A C23A H23L 109.5 . . ?
H23G C23A H23L 56.3 . . ?
H23H C23A H23L 56.3 . . ?
H23I C23A H23L 141.1 . . ?
H23J C23A H23L 109.5 . . ?
H23K C23A H23L 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
C21A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24F C24A H24E 109.5 . . ?
C30 C25 C26 119.5(9) . . ?
C30 C25 Cd2 122.7(7) . . ?
C26 C25 Cd2 117.7(8) . . ?
C31A C26 C25 123(3) . . ?
C31A C26 C27 117(3) . . ?
C25 C26 C27 119.1(11) . . ?
C25 C26 C31 122.7(10) . . ?
C27 C26 C31 118.0(11) . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(11) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.3(12) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C40 117.7(11) . . ?
C25 C30 C29 120.7(10) . . ?
C40 C30 C29 121.6(13) . . ?
C25 C30 C40A 120.2(9) . . ?
C29 C30 C40A 119.1(11) . . ?
C36 C31 C32 120.2(10) . . ?
C36 C31 C26 119.0(10) . . ?
C32 C31 C26 120.7(9) . . ?
C31 C32 C33 118.7(10) . . ?
C31 C32 C37 120.9(10) . . ?
C33 C32 C37 120.4(11) . . ?
C34 C33 C32 121.4(11) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 118.6(11) . . ?
C35 C34 C38 122.0(11) . . ?
C33 C34 C38 119.3(12) . . ?
C34 C35 C36 122.4(11) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 118.6(10) . . ?
C31 C36 C39 120.2(11) . . ?
C35 C36 C39 121.2(10) . . ?
C26 C31A C36A 124(2) . . ?
C26 C31A C32A 115(2) . . ?
C36A C31A C32A 121.0(17) . . ?
C31A C32A C33A 119.0(16) . . ?
C31A C32A C37A 119.8(19) . . ?
C33A C32A C37A 121(2) . . ?
C34A C33A C32A 120.1(17) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 119.5(18) . . ?
C35A C34A C38A 118(2) . . ?
C33A C34A C38A 121(2) . . ?
C34A C35A C36A 121.6(18) . . ?
C34A C35A H35A 119.2 . . ?
C36A C35A H35A 119.2 . . ?
C31A C36A C35A 117.5(17) . . ?
C31A C36A C39A 121.0(19) . . ?
C35A C36A C39A 120.5(19) . . ?
C32A C37A H37F 109.5 . . ?
C32A C37A H37E 109.5 . . ?
H37F C37A H37E 109.5 . . ?
C32A C37A H37D 109.5 . . ?
H37F C37A H37D 109.5 . . ?
H37E C37A H37D 109.5 . . ?
C34A C38A H38D 109.5 . . ?
C34A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
C34A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38F C38A H38E 109.5 . . ?
C36A C39A H39F 109.5 . . ?
C36A C39A H39D 109.5 . . ?
H39F C39A H39D 109.5 . . ?
C36A C39A H39E 109.5 . . ?
H39F C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C45 C40 C30 119.1(17) . . ?
C45 C40 C41 119.9(14) . . ?
C30 C40 C41 121.0(16) . . ?
C40 C41 C42 118.9(13) . . ?
C40 C41 C46 119.9(15) . . ?
C42 C41 C46 121.2(15) . . ?
C43 C42 C41 121.5(15) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 118.5(14) . . ?
C44 C43 C47 120.8(16) . . ?
C42 C43 C47 120.7(16) . . ?
C43 C44 C45 121.9(14) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C40 C45 C44 119.2(14) . . ?
C40 C45 C48 121.8(15) . . ?
C44 C45 C48 119.0(15) . . ?
C45A C40A C41A 120.2(12) . . ?
C45A C40A C30 120.4(13) . . ?
C41A C40A C30 119.3(13) . . ?
C40A C41A C42A 118.8(12) . . ?
C40A C41A C46A 121.9(13) . . ?
C42A C41A C46A 119.2(13) . . ?
C43A C42A C41A 120.6(13) . . ?
C43A C42A H42A 119.7 . . ?
C41A C42A H42A 119.7 . . ?
C44A C43A C42A 120.2(12) . . ?
C44A C43A C47A 118.8(13) . . ?
C42A C43A C47A 121.1(14) . . ?
C43A C44A C45A 120.8(12) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C40A C45A C44A 119.4(12) . . ?
C40A C45A C48A 121.9(12) . . ?
C44A C45A C48A 118.7(12) . . ?
C41A C46A H46D 109.5 . . ?
C41A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C41A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43A C47A H47D 109.5 . . ?
C43A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C43A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
C45A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48F C48A H48E 109.5 . . ?
C52 O1 C49 109.0(11) . . ?
C49 O1 C52A 105.8(13) . . ?
C52 O1 Li1 128.2(11) . . ?
C49 O1 Li1 122.7(10) . . ?
C52A O1 Li1 119.9(12) . . ?
O1 C49 C50 106.7(12) . . ?
O1 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
O1 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
H49B C49 H49A 108.6 . . ?
C51A C50 C49 107.2(14) . . ?
C51 C50 C49 103.6(14) . . ?
C51A C50 H50C 110.3 . . ?
C51 C50 H50C 73.3 . . ?
C49 C50 H50C 110.3 . . ?
C51A C50 H50D 110.3 . . ?
C51 C50 H50D 142.4 . . ?
C49 C50 H50D 110.3 . . ?
H50C C50 H50D 108.5 . . ?
C51A C50 H50B 138.0 . . ?
C51 C50 H50B 110.9 . . ?
C49 C50 H50B 111.0 . . ?
H50D C50 H50B 71.9 . . ?
C51A C50 H50A 71.6 . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.1 . . ?
H50C C50 H50A 135.6 . . ?
H50B C50 H50A 109.0 . . ?
C50 C51 C52 102.2(16) . . ?
C50 C51 H51B 111.3 . . ?
C52 C51 H51B 111.3 . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51A 111.3 . . ?
H51B C51 H51A 109.2 . . ?
C50 C51A C52A 106.8(17) . . ?
C52A C51A H50A 112.6 . . ?
C50 C51A H51D 110.4 . . ?
C52A C51A H51D 110.4 . . ?
H50A C51A H51D 71.5 . . ?
C50 C51A H51C 110.4 . . ?
C52A C51A H51C 110.4 . . ?
H50A C51A H51C 133.7 . . ?
H51D C51A H51C 108.6 . . ?
O1 C52 C51 105.2(16) . . ?
O1 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
O1 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
O1 C52A C51A 106.5(17) . . ?
O1 C52A H52C 110.4 . . ?
C51A C52A H52C 110.4 . . ?
O1 C52A H52D 110.4 . . ?
C51A C52A H52D 110.4 . . ?
H52C C52A H52D 108.6 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Cd1 Cl1 Cd2 127.6(3) . . . . ?
Cl4 Cd1 Cl1 Cd2 -3.07(9) . . . . ?
Cl3 Cd1 Cl1 Cd2 -91.57(7) . . . . ?
Li1 Cd1 Cl1 Cd2 -46.3(4) . . . . ?
C1 Cd1 Cl1 Cd3 -142.7(3) . . . . ?
Cl4 Cd1 Cl1 Cd3 86.62(9) . . . . ?
Cl3 Cd1 Cl1 Cd3 -1.88(7) . . . . ?
Li1 Cd1 Cl1 Cd3 43.4(4) . . . . ?
C25 Cd2 Cl1 Cd1 -131.5(3) . . . . ?
Cl4 Cd2 Cl1 Cd1 3.16(9) . . . . ?
Cl2 Cd2 Cl1 Cd1 90.77(8) . . . . ?
Li1 Cd2 Cl1 Cd1 45.9(4) . . . . ?
C25 Cd2 Cl1 Cd3 136.1(3) . . . . ?
Cl4 Cd2 Cl1 Cd3 -89.25(9) . . . . ?
Cl2 Cd2 Cl1 Cd3 -1.64(8) . . . . ?
Li1 Cd2 Cl1 Cd3 -46.5(4) . . . . ?
Cl2 Cd3 Cl1 Cd1 92.60(8) 3_557 . . . ?
Cl2 Cd3 Cl1 Cd1 -87.40(8) . . . . ?
Cl3 Cd3 Cl1 Cd1 1.84(7) . . . . ?
Cl3 Cd3 Cl1 Cd1 -178.16(7) 3_557 . . . ?
Li1 Cd3 Cl1 Cd1 137.3(3) 3_557 . . . ?
Li1 Cd3 Cl1 Cd1 -42.7(3) . . . . ?
Cl2 Cd3 Cl1 Cd2 -178.36(8) 3_557 . . . ?
Cl2 Cd3 Cl1 Cd2 1.64(8) . . . . ?
Cl3 Cd3 Cl1 Cd2 90.88(7) . . . . ?
Cl3 Cd3 Cl1 Cd2 -89.12(7) 3_557 . . . ?
Li1 Cd3 Cl1 Cd2 -133.7(3) 3_557 . . . ?
Li1 Cd3 Cl1 Cd2 46.3(3) . . . . ?
O1 Li1 Cl2 Cd2 -133.5(13) . . . . ?
Cl4 Li1 Cl2 Cd2 -5.4(5) . . . . ?
Cl3 Li1 Cl2 Cd2 97.3(6) . . . . ?
O1 Li1 Cl2 Cd3 131.3(13) . . . . ?
Cl4 Li1 Cl2 Cd3 -100.6(5) . . . . ?
Cl3 Li1 Cl2 Cd3 2.1(6) . . . . ?
C25 Cd2 Cl2 Li1 139.7(5) . . . . ?
Cl4 Cd2 Cl2 Li1 4.9(4) . . . . ?
Cl1 Cd2 Cl2 Li1 -84.1(4) . . . . ?
C25 Cd2 Cl2 Cd3 -134.5(3) . . . . ?
Cl4 Cd2 Cl2 Cd3 90.75(9) . . . . ?
Cl1 Cd2 Cl2 Cd3 1.72(9) . . . . ?
Li1 Cd2 Cl2 Cd3 85.8(4) . . . . ?
Cl3 Cd3 Cl2 Li1 -1.9(5) . . . . ?
Cl3 Cd3 Cl2 Li1 178.1(5) 3_557 . . . ?
Cl1 Cd3 Cl2 Li1 83.8(5) . . . . ?
Cl1 Cd3 Cl2 Li1 -96.2(5) 3_557 . . . ?
Li1 Cd3 Cl2 Li1 180.0 3_557 . . . ?
Cl3 Cd3 Cl2 Cd2 -87.43(9) . . . . ?
Cl3 Cd3 Cl2 Cd2 92.57(9) 3_557 . . . ?
Cl1 Cd3 Cl2 Cd2 -1.71(8) . . . . ?
Cl1 Cd3 Cl2 Cd2 178.28(8) 3_557 . . . ?
Li1 Cd3 Cl2 Cd2 94.4(5) 3_557 . . . ?
Li1 Cd3 Cl2 Cd2 -85.6(5) . . . . ?
O1 Li1 Cl3 Cd1 124.4(10) . . . . ?
Cl4 Li1 Cl3 Cd1 2.5(6) . . . . ?
Cl2 Li1 Cl3 Cd1 -96.9(6) . . . . ?
O1 Li1 Cl3 Cd3 -140.7(10) . . . . ?
Cl4 Li1 Cl3 Cd3 97.4(6) . . . . ?
Cl2 Li1 Cl3 Cd3 -2.1(5) . . . . ?
C1 Cd1 Cl3 Li1 -133.7(6) . . . . ?
Cl4 Cd1 Cl3 Li1 -2.2(5) . . . . ?
Cl1 Cd1 Cl3 Li1 85.9(5) . . . . ?
C1 Cd1 Cl3 Cd3 142.3(3) . . . . ?
Cl4 Cd1 Cl3 Cd3 -86.19(9) . . . . ?
Cl1 Cd1 Cl3 Cd3 1.91(7) . . . . ?
Li1 Cd1 Cl3 Cd3 -84.0(5) . . . . ?
Cl2 Cd3 Cl3 Li1 -178.1(5) 3_557 . . . ?
Cl2 Cd3 Cl3 Li1 1.9(5) . . . . ?
Cl1 Cd3 Cl3 Li1 -85.7(5) . . . . ?
Cl1 Cd3 Cl3 Li1 94.3(5) 3_557 . . . ?
Li1 Cd3 Cl3 Li1 180.0 3_557 . . . ?
Cl2 Cd3 Cl3 Cd1 -94.29(8) 3_557 . . . ?
Cl2 Cd3 Cl3 Cd1 85.71(8) . . . . ?
Cl1 Cd3 Cl3 Cd1 -1.88(7) . . . . ?
Cl1 Cd3 Cl3 Cd1 178.12(7) 3_557 . . . ?
Li1 Cd3 Cl3 Cd1 -96.2(5) 3_557 . . . ?
Li1 Cd3 Cl3 Cd1 83.8(5) . . . . ?
O1 Li1 Cl4 Cd2 142.8(9) . . . . ?
Cl3 Li1 Cl4 Cd2 -96.4(6) . . . . ?
Cl2 Li1 Cl4 Cd2 5.5(5) . . . . ?
O1 Li1 Cl4 Cd1 -123.3(9) . . . . ?
Cl3 Li1 Cl4 Cd1 -2.5(6) . . . . ?
Cl2 Li1 Cl4 Cd1 99.4(5) . . . . ?
C25 Cd2 Cl4 Li1 -142.0(5) . . . . ?
Cl2 Cd2 Cl4 Li1 -5.1(4) . . . . ?
Cl1 Cd2 Cl4 Li1 82.8(4) . . . . ?
C25 Cd2 Cl4 Cd1 132.0(3) . . . . ?
Cl2 Cd2 Cl4 Cd1 -91.12(10) . . . . ?
Cl1 Cd2 Cl4 Cd1 -3.23(9) . . . . ?
Li1 Cd2 Cl4 Cd1 -86.0(4) . . . . ?
C1 Cd1 Cl4 Li1 139.0(6) . . . . ?
Cl3 Cd1 Cl4 Li1 2.3(5) . . . . ?
Cl1 Cd1 Cl4 Li1 -85.4(5) . . . . ?
C1 Cd1 Cl4 Cd2 -132.3(3) . . . . ?
Cl3 Cd1 Cl4 Cd2 90.90(10) . . . . ?
Cl1 Cd1 Cl4 Cd2 3.27(9) . . . . ?
Li1 Cd1 Cl4 Cd2 88.6(5) . . . . ?
Cl4 Cd1 C1 C2 155.5(7) . . . . ?
Cl3 Cd1 C1 C2 -86.5(8) . . . . ?
Cl1 Cd1 C1 C2 39.0(9) . . . . ?
Li1 Cd1 C1 C2 -151.8(9) . . . . ?
Cl4 Cd1 C1 C6 -24.7(9) . . . . ?
Cl3 Cd1 C1 C6 93.3(8) . . . . ?
Cl1 Cd1 C1 C6 -141.2(7) . . . . ?
Li1 Cd1 C1 C6 28.0(12) . . . . ?
C6 C1 C2 C3 -2.2(15) . . . . ?
Cd1 C1 C2 C3 177.6(8) . . . . ?
C6 C1 C2 C7 177.3(9) . . . . ?
Cd1 C1 C2 C7 -2.9(13) . . . . ?
C1 C2 C3 C4 1.6(18) . . . . ?
C7 C2 C3 C4 -177.9(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -0.1(19) . . . . ?
C4 C5 C6 C1 -0.6(17) . . . . ?
C4 C5 C6 C16A -179.1(11) . . . . ?
C4 C5 C6 C16 170(3) . . . . ?
C2 C1 C6 C5 1.8(15) . . . . ?
Cd1 C1 C6 C5 -178.0(8) . . . . ?
C2 C1 C6 C16A -179.8(10) . . . . ?
Cd1 C1 C6 C16A 0.4(14) . . . . ?
C2 C1 C6 C16 -169(3) . . . . ?
Cd1 C1 C6 C16 11(3) . . . . ?
C3 C2 C7 C12 -94.2(12) . . . . ?
C1 C2 C7 C12 86.2(11) . . . . ?
C3 C2 C7 C8 85.2(12) . . . . ?
C1 C2 C7 C8 -94.4(11) . . . . ?
C12 C7 C8 C9 1.5(12) . . . . ?
C2 C7 C8 C9 -177.9(8) . . . . ?
C12 C7 C8 C13 -178.5(9) . . . . ?
C2 C7 C8 C13 2.1(12) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
C13 C8 C9 C10 179.0(10) . . . . ?
C8 C9 C10 C11 1.0(14) . . . . ?
C8 C9 C10 C14 -179.9(9) . . . . ?
C9 C10 C11 C12 -1.4(14) . . . . ?
C14 C10 C11 C12 179.4(9) . . . . ?
C8 C7 C12 C11 -1.9(12) . . . . ?
C2 C7 C12 C11 177.5(7) . . . . ?
C8 C7 C12 C15 177.7(8) . . . . ?
C2 C7 C12 C15 -2.9(13) . . . . ?
C10 C11 C12 C7 1.9(13) . . . . ?
C10 C11 C12 C15 -177.7(9) . . . . ?
C5 C6 C16 C21 80(3) . . . . ?
C1 C6 C16 C21 -109(3) . . . . ?
C16A C6 C16 C21 -10(13) . . . . ?
C5 C6 C16 C17 -106(4) . . . . ?
C1 C6 C16 C17 65(5) . . . . ?
C16A C6 C16 C17 164(16) . . . . ?
C21 C16 C17 C18 1(3) . . . . ?
C6 C16 C17 C18 -173(5) . . . . ?
C21 C16 C17 C22 -179(2) . . . . ?
C6 C16 C17 C22 7(5) . . . . ?
C16 C17 C18 C19 0(5) . . . . ?
C22 C17 C18 C19 -180(3) . . . . ?
C17 C18 C19 C20 -1(7) . . . . ?
C17 C18 C19 C23 -180(4) . . . . ?
C18 C19 C20 C21 1(8) . . . . ?
C23 C19 C20 C21 180(5) . . . . ?
C17 C16 C21 C20 -1(5) . . . . ?
C6 C16 C21 C20 174(5) . . . . ?
C17 C16 C21 C24 -177(3) . . . . ?
C6 C16 C21 C24 -2(6) . . . . ?
C19 C20 C21 C16 0(7) . . . . ?
C19 C20 C21 C24 176(5) . . . . ?
C5 C6 C16A C21A 88.9(15) . . . . ?
C1 C6 C16A C21A -89.6(15) . . . . ?
C16 C6 C16A C21A -176(14) . . . . ?
C5 C6 C16A C17A -90.0(13) . . . . ?
C1 C6 C16A C17A 91.5(14) . . . . ?
C16 C6 C16A C17A 5(13) . . . . ?
C21A C16A C17A C18A -0.4(11) . . . . ?
C6 C16A C17A C18A 178.5(10) . . . . ?
C21A C16A C17A C22A 176.2(12) . . . . ?
C6 C16A C17A C22A -4.9(13) . . . . ?
C16A C17A C18A C19A 0.3(11) . . . . ?
C22A C17A C18A C19A -176.3(13) . . . . ?
C17A C18A C19A C20A 0.6(18) . . . . ?
C17A C18A C19A C23A 178.3(10) . . . . ?
C18A C19A C20A C21A -1(2) . . . . ?
C23A C19A C20A C21A -179.1(14) . . . . ?
C17A C16A C21A C20A -0.4(17) . . . . ?
C6 C16A C21A C20A -179.2(12) . . . . ?
C17A C16A C21A C24A -178.4(11) . . . . ?
C6 C16A C21A C24A 2.8(19) . . . . ?
C19A C20A C21A C16A 1(2) . . . . ?
C19A C20A C21A C24A 179.3(15) . . . . ?
Cl4 Cd2 C25 C30 -127.6(7) . . . . ?
Cl2 Cd2 C25 C30 112.8(7) . . . . ?
Cl1 Cd2 C25 C30 -8.3(9) . . . . ?
Li1 Cd2 C25 C30 176.8(9) . . . . ?
Cl4 Cd2 C25 C26 52.6(8) . . . . ?
Cl2 Cd2 C25 C26 -67.0(8) . . . . ?
Cl1 Cd2 C25 C26 171.9(6) . . . . ?
Li1 Cd2 C25 C26 -3.0(13) . . . . ?
C30 C25 C26 C31A -168(2) . . . . ?
Cd2 C25 C26 C31A 11(2) . . . . ?
C30 C25 C26 C27 -0.5(15) . . . . ?
Cd2 C25 C26 C27 179.2(8) . . . . ?
C30 C25 C26 C31 174.0(9) . . . . ?
Cd2 C25 C26 C31 -6.2(13) . . . . ?
C31A C26 C27 C28 168(2) . . . . ?
C25 C26 C27 C28 -0.4(17) . . . . ?
C31 C26 C27 C28 -175.3(11) . . . . ?
C26 C27 C28 C29 1.8(19) . . . . ?
C27 C28 C29 C30 -2.1(18) . . . . ?
C26 C25 C30 C40 176.7(14) . . . . ?
Cd2 C25 C30 C40 -3.0(16) . . . . ?
C26 C25 C30 C29 0.2(15) . . . . ?
Cd2 C25 C30 C29 -179.5(8) . . . . ?
C26 C25 C30 C40A -179.4(11) . . . . ?
Cd2 C25 C30 C40A 0.8(14) . . . . ?
C28 C29 C30 C25 1.1(16) . . . . ?
C28 C29 C30 C40 -175.3(15) . . . . ?
C28 C29 C30 C40A -179.3(12) . . . . ?
C31A C26 C31 C36 -8(14) . . . . ?
C25 C26 C31 C36 88.1(16) . . . . ?
C27 C26 C31 C36 -97.3(16) . . . . ?
C31A C26 C31 C32 175(16) . . . . ?
C25 C26 C31 C32 -89.3(16) . . . . ?
C27 C26 C31 C32 85.3(16) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C26 C31 C32 C33 179.6(13) . . . . ?
C36 C31 C32 C37 -176.8(16) . . . . ?
C26 C31 C32 C37 1(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C37 C32 C33 C34 178.0(15) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C34 C38 177.7(14) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C38 C34 C35 C36 -177.5(14) . . . . ?
C32 C31 C36 C35 -2(2) . . . . ?
C26 C31 C36 C35 -179.4(12) . . . . ?
C32 C31 C36 C39 179.7(13) . . . . ?
C26 C31 C36 C39 2(2) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C34 C35 C36 C39 179.0(13) . . . . ?
C25 C26 C31A C36A 83(7) . . . . ?
C27 C26 C31A C36A -85(6) . . . . ?
C31 C26 C31A C36A 177(20) . . . . ?
C25 C26 C31A C32A -102(5) . . . . ?
C27 C26 C31A C32A 90(6) . . . . ?
C31 C26 C31A C32A -8(11) . . . . ?
C26 C31A C32A C33A -176(6) . . . . ?
C36A C31A C32A C33A -1(10) . . . . ?
C26 C31A C32A C37A -2(10) . . . . ?
C36A C31A C32A C37A 174(7) . . . . ?
C31A C32A C33A C34A 2(9) . . . . ?
C37A C32A C33A C34A -173(6) . . . . ?
C32A C33A C34A C35A -8(8) . . . . ?
C32A C33A C34A C38A -171(5) . . . . ?
C33A C34A C35A C36A 14(8) . . . . ?
C38A C34A C35A C36A 177(5) . . . . ?
C26 C31A C36A C35A -179(5) . . . . ?
C32A C31A C36A C35A 6(9) . . . . ?
C26 C31A C36A C39A -11(10) . . . . ?
C32A C31A C36A C39A 175(6) . . . . ?
C34A C35A C36A C31A -12(8) . . . . ?
C34A C35A C36A C39A 179(5) . . . . ?
C25 C30 C40 C45 -83.7(16) . . . . ?
C29 C30 C40 C45 92.8(17) . . . . ?
C40A C30 C40 C45 148(19) . . . . ?
C25 C30 C40 C41 98.6(15) . . . . ?
C29 C30 C40 C41 -85.0(15) . . . . ?
C40A C30 C40 C41 -29(18) . . . . ?
C45 C40 C41 C42 -0.7(11) . . . . ?
C30 C40 C41 C42 177.1(17) . . . . ?
C45 C40 C41 C46 179.4(11) . . . . ?
C30 C40 C41 C46 -2.8(15) . . . . ?
C40 C41 C42 C43 1.1(17) . . . . ?
C46 C41 C42 C43 -179.0(13) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C42 C43 C47 179.3(11) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C47 C43 C44 C45 -179.9(13) . . . . ?
C30 C40 C45 C44 -177.6(17) . . . . ?
C41 C40 C45 C44 0.2(16) . . . . ?
C30 C40 C45 C48 2(2) . . . . ?
C41 C40 C45 C48 -180.0(10) . . . . ?
C43 C44 C45 C40 0(2) . . . . ?
C43 C44 C45 C48 -179.9(15) . . . . ?
C25 C30 C40A C45A -97.3(15) . . . . ?
C40 C30 C40A C45A -43(18) . . . . ?
C29 C30 C40A C45A 83.1(15) . . . . ?
C25 C30 C40A C41A 87.2(14) . . . . ?
C40 C30 C40A C41A 141(19) . . . . ?
C29 C30 C40A C41A -92.5(14) . . . . ?
C45A C40A C41A C42A 0.8(15) . . . . ?
C30 C40A C41A C42A 176.3(12) . . . . ?
C45A C40A C41A C46A 178.6(12) . . . . ?
C30 C40A C41A C46A -5.8(19) . . . . ?
C40A C41A C42A C43A -0.6(16) . . . . ?
C46A C41A C42A C43A -178.5(12) . . . . ?
C41A C42A C43A C44A -0.1(17) . . . . ?
C41A C42A C43A C47A -179.3(11) . . . . ?
C42A C43A C44A C45A 0.5(17) . . . . ?
C47A C43A C44A C45A 179.8(11) . . . . ?
C41A C40A C45A C44A -0.3(16) . . . . ?
C30 C40A C45A C44A -175.8(13) . . . . ?
C41A C40A C45A C48A 179.7(12) . . . . ?
C30 C40A C45A C48A 4(2) . . . . ?
C43A C44A C45A C40A -0.3(16) . . . . ?
C43A C44A C45A C48A 179.6(12) . . . . ?
Cl4 Li1 O1 C52 129(2) . . . . ?
Cl3 Li1 O1 C52 15(3) . . . . ?
Cl2 Li1 O1 C52 -109(2) . . . . ?
Cl4 Li1 O1 C49 -46.4(14) . . . . ?
Cl3 Li1 O1 C49 -160.7(11) . . . . ?
Cl2 Li1 O1 C49 74.9(17) . . . . ?
Cl4 Li1 O1 C52A 92(2) . . . . ?
Cl3 Li1 O1 C52A -23(2) . . . . ?
Cl2 Li1 O1 C52A -147(2) . . . . ?
C52 O1 C49 C50 -8(2) . . . . ?
C52A O1 C49 C50 25(2) . . . . ?
Li1 O1 C49 C50 168.0(12) . . . . ?
O1 C49 C50 C51A -15(3) . . . . ?
O1 C49 C50 C51 29(2) . . . . ?
C51A C50 C51 C52 65(2) . . . . ?
C49 C50 C51 C52 -36(2) . . . . ?
C51 C50 C51A C52A -93(3) . . . . ?
C49 C50 C51A C52A -2(4) . . . . ?
C49 O1 C52 C51 -14(3) . . . . ?
C52A O1 C52 C51 -104(2) . . . . ?
Li1 O1 C52 C51 169.4(17) . . . . ?
C50 C51 C52 O1 32(3) . . . . ?
C52 O1 C52A C51A 74(3) . . . . ?
C49 O1 C52A C51A -26(3) . . . . ?
Li1 O1 C52A C51A -170(2) . . . . ?
C50 C51A C52A O1 17(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 1.242
_refine_diff_density_min -1.010
_refine_diff_density_rms 0.131
#=== END OF CIF
_database_code_depnum_ccdc_archive 'CCDC 956483'