#------------------------------------------------------------------------------
#$Date: 2017-09-26 01:53:17 +0300 (Tue, 26 Sep 2017) $
#$Revision: 201258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126457
loop_
_publ_author_name
'Liu, Liang'
'Zhu, Miaomiao'
'Yu, Hai-Tao'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Organocopper(III) Spiro Complexes: Synthesis, Structural
 Characterization, and Redox Transformation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08803
_journal_year                    2017
_chemical_formula_moiety         '2(C32 H32 Cu), 2(C16 H32 Li O4), C4 H8 O'
_chemical_formula_sum            'C100 H136 Cu2 Li2 O9'
_chemical_formula_weight         1623.05
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.470(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2528(10)
_cell_length_b                   21.4895(7)
_cell_length_c                   19.7464(6)
_cell_measurement_reflns_used    30310
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.7780
_cell_volume                     9254.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -23.00  54.00   0.50    5.19    --   -1.00  38.00  30.00  154
  2  ω      6.00  54.00   0.50    5.19    --    1.40  19.00  60.00   96
  3  ω    -26.00  11.00   0.50    5.19    --   -1.00 -77.00   0.00   74
  4  ω    -12.00  26.00   0.50    5.19    --   -1.00 -82.00  60.00   76
  5  ω    -33.00  29.00   0.50    5.19    --   -1.00 -82.00 150.00  124
  6  ω    -25.00  30.00   0.50    5.19    --   -1.00 -77.00-120.00  110
  7  ω    -46.00   1.00   0.50    5.19    --   -1.00 -77.00-150.00   94
  8  ω    -87.00  31.00   0.50    5.19    --   -1.00 -19.00  60.00  236
  9  ω    -88.00  -9.00   0.50    5.19    --    1.40 -38.00  30.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179311000
_diffrn_orient_matrix_UB_12      0.0164642000
_diffrn_orient_matrix_UB_13      0.0243520000
_diffrn_orient_matrix_UB_21      -0.0132374000
_diffrn_orient_matrix_UB_22      0.0284692000
_diffrn_orient_matrix_UB_23      -0.0122211000
_diffrn_orient_matrix_UB_31      -0.0283014000
_diffrn_orient_matrix_UB_32      -0.0028892000
_diffrn_orient_matrix_UB_33      0.0177808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90727
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1122P)²+18.5927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                7567
_reflns_number_total             9034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b08803_si_002.cif
_cod_data_source_block           3b
_cod_original_cell_volume        9254.8(5)
_cod_database_code               4126457
_chemical_oxdiff_formula         'C1 H1 Li1 Cu1 O1'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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
 C48A-C47A = C46A-C47A = C45-C46 = C48-C47 = C46A-C45A = C46-C47
 1.54 with sigma of 0.02
 O4A-C48A = O4-C45 = O4A-C45A = O4-C48
 1.43 with sigma of 0.02
 C50-C50_$1 = C49_$1-C50_$1 = C49-C50
 1.54 with sigma of 0.02
 O5-C49 = O5-C49_$1
 1.43 with sigma of 0.02
 Li1-C48
 2.98 with sigma of 0.02
 C45-Li1
 2.98 with sigma of 0.02
 C50-O5
 2.35 with sigma of 0.04
3. Rigid bond restraints
 O2, O3, C38, C39, C39, C40, C40, C43, C44, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
5. Others
 Sof(O4A)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=
 Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=1-FVAR(1)
 Sof(O4)=Sof(C46)=Sof(H17A)=Sof(H17B)=Sof(C47)=Sof(H12A)=Sof(H12B)=Sof(C45)=
 Sof(H18A)=Sof(H18B)=Sof(C48)=Sof(H7A)=Sof(H7B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45A(H45A,H45B), C46A(H46A,
 H46B), C47A(H47A,H47B), C48A(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C46(H17A,H17B), C47(H12A,H12B), C45(H18A,H18B), C48(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C19(H19), C22(H22), C25(H25), C28(H28)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.782
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.268877(17) 0.102836(18) 0.25235(2) 0.04689(16) Uani 1 d . . 1 . . .
C1 C 0.20635(14) 0.08717(15) 0.1262(2) 0.0474(7) Uani 1 d . . 1 . . .
C2 C 0.22646(14) 0.04795(15) 0.0922(2) 0.0463(7) Uani 1 d . . 1 . . .
C3 C 0.18877(15) 0.03537(17) 0.0021(2) 0.0541(8) Uani 1 d . . 1 . . .
H3 H 0.2022 0.0071 -0.0196 0.065 Uiso 1 calc . . 1 R . .
C4 C 0.13147(15) 0.06413(19) -0.0562(2) 0.0583(8) Uani 1 d . . 1 . . .
C5 C 0.11223(15) 0.10609(17) -0.0246(2) 0.0550(8) Uani 1 d . . 1 . . .
C6 C 0.14971(15) 0.11647(17) 0.0662(2) 0.0519(7) Uani 1 d . . 1 . . .
H6 H 0.1360 0.1445 0.0877 0.062 Uiso 1 calc . . 1 R . .
C7 C 0.32184(14) 0.05226(15) 0.2415(2) 0.0476(7) Uani 1 d . . 1 . . .
C8 C 0.29008(14) 0.02531(14) 0.1577(2) 0.0455(6) Uani 1 d . . 1 . . .
C9 C 0.31863(15) -0.01889(16) 0.1425(2) 0.0527(7) Uani 1 d . . 1 . . .
H9 H 0.2965 -0.0362 0.0854 0.063 Uiso 1 calc . . 1 R . .
C10 C 0.37862(16) -0.03830(16) 0.2087(2) 0.0543(8) Uani 1 d . . 1 . . .
C11 C 0.41023(15) -0.01406(17) 0.2928(2) 0.0551(8) Uani 1 d . . 1 . . .
C12 C 0.38104(15) 0.03077(17) 0.3073(2) 0.0548(8) Uani 1 d . . 1 . . .
H12 H 0.4029 0.0471 0.3649 0.066 Uiso 1 calc . . 1 R . .
C13 C 0.0916(2) 0.0486(2) -0.1538(3) 0.0785(12) Uani 1 d . . 1 . . .
H13A H 0.1156 0.0244 -0.1646 0.118 Uiso 1 calc . . 1 GR . .
H13B H 0.0777 0.0873 -0.1878 0.118 Uiso 1 calc . . 1 GR . .
H13C H 0.0560 0.0243 -0.1715 0.118 Uiso 1 calc . . 1 GR . .
C14 C 0.05173(18) 0.1402(2) -0.0861(3) 0.0781(12) Uani 1 d . . 1 . . .
H14A H 0.0524 0.1664 -0.1261 0.117 Uiso 1 calc . . 1 GR . .
H14B H 0.0454 0.1664 -0.0518 0.117 Uiso 1 calc . . 1 GR . .
H14C H 0.0183 0.1100 -0.1200 0.117 Uiso 1 calc . . 1 GR . .
C15 C 0.40853(19) -0.0851(2) 0.1889(3) 0.0690(10) Uani 1 d . . 1 . . .
H15A H 0.4434 -0.0656 0.1976 0.103 Uiso 1 calc . . 1 GR . .
H15B H 0.3786 -0.0991 0.1279 0.103 Uiso 1 calc . . 1 GR . .
H15C H 0.4229 -0.1209 0.2283 0.103 Uiso 1 calc . . 1 GR . .
C16 C 0.47479(18) -0.0345(2) 0.3685(3) 0.0744(11) Uani 1 d . . 1 . . .
H16A H 0.5026 -0.0221 0.3571 0.112 Uiso 1 calc . . 1 GR . .
H16B H 0.4758 -0.0798 0.3747 0.112 Uiso 1 calc . . 1 GR . .
H16C H 0.4878 -0.0147 0.4227 0.112 Uiso 1 calc . . 1 GR . .
C17 C 0.21582(17) 0.12123(16) 0.2827(2) 0.0541(8) Uani 1 d . . 1 . . .
C18 C 0.25006(18) 0.13870(15) 0.3716(2) 0.0566(8) Uani 1 d . . 1 . . .
C19 C 0.2226(2) 0.14121(18) 0.4102(3) 0.0692(10) Uani 1 d . . 1 . . .
H19 H 0.2467 0.1525 0.4703 0.083 Uiso 1 calc . . 1 R . .
C20 C 0.1605(2) 0.1276(2) 0.3628(3) 0.0721(11) Uani 1 d . . 1 . . .
C21 C 0.1252(2) 0.11076(19) 0.2738(3) 0.0676(10) Uani 1 d . . 1 . . .
C22 C 0.15400(17) 0.10696(16) 0.2367(3) 0.0570(8) Uani 1 d . . 1 . . .
H22 H 0.1303 0.0941 0.1773 0.068 Uiso 1 calc . . 1 R . .
C23 C 0.33360(16) 0.13887(15) 0.3666(2) 0.0537(8) Uani 1 d . . 1 . . .
C24 C 0.31495(18) 0.15393(15) 0.4160(2) 0.0581(8) Uani 1 d . . 1 . . .
C25 C 0.3563(2) 0.18278(17) 0.4978(2) 0.0681(10) Uani 1 d . . 1 . . .
H25 H 0.3436 0.1920 0.5312 0.082 Uiso 1 calc . . 1 R . .
C26 C 0.4159(2) 0.19849(16) 0.5316(2) 0.0702(11) Uani 1 d . . 1 . . .
C27 C 0.43396(19) 0.18709(17) 0.4815(2) 0.0673(10) Uani 1 d . . 1 . . .
C28 C 0.39243(17) 0.15773(17) 0.3999(2) 0.0608(9) Uani 1 d . . 1 . . .
H28 H 0.4047 0.1503 0.3656 0.073 Uiso 1 calc . . 1 R . .
C29 C 0.0568(2) 0.0976(3) 0.2168(4) 0.0867(15) Uani 1 d . . 1 . . .
H29A H 0.0349 0.1363 0.2069 0.130 Uiso 1 calc . . 1 GR . .
H29B H 0.0494 0.0675 0.2465 0.130 Uiso 1 calc . . 1 GR . .
H29C H 0.0420 0.0805 0.1604 0.130 Uiso 1 calc . . 1 GR . .
C30 C 0.1328(3) 0.1297(3) 0.4087(4) 0.1020(18) Uani 1 d . . 1 . . .
H30A H 0.0956 0.1553 0.3743 0.153 Uiso 1 calc . . 1 GR . .
H30B H 0.1626 0.1479 0.4673 0.153 Uiso 1 calc . . 1 GR . .
H30C H 0.1225 0.0874 0.4139 0.153 Uiso 1 calc . . 1 GR . .
C31 C 0.4966(2) 0.2054(2) 0.5125(3) 0.0898(15) Uani 1 d . . 1 . . .
H31A H 0.5059 0.2481 0.5351 0.135 Uiso 1 calc . . 1 GR . .
H31B H 0.4971 0.2030 0.4634 0.135 Uiso 1 calc . . 1 GR . .
H31C H 0.5275 0.1771 0.5592 0.135 Uiso 1 calc . . 1 GR . .
C32 C 0.4599(3) 0.2267(2) 0.6231(3) 0.0932(16) Uani 1 d . . 1 . . .
H32A H 0.4750 0.2667 0.6200 0.140 Uiso 1 calc . . 1 GR . .
H32B H 0.4945 0.1984 0.6617 0.140 Uiso 1 calc . . 1 GR . .
H32C H 0.4383 0.2331 0.6465 0.140 Uiso 1 calc . . 1 GR . .
O1 O 0.29571(16) 0.29146(13) 0.1603(2) 0.0826(9) Uani 1 d A . 1 . . .
O2 O 0.23412(13) 0.32183(16) 0.2468(2) 0.0811(8) Uani 1 d A . 1 . U .
O3 O 0.35069(15) 0.38924(16) 0.3113(2) 0.0877(8) Uani 1 d A . 1 . U .
O4A O 0.2269(7) 0.4163(5) 0.1126(8) 0.070(3) Uani 0.531(12) d A 2 1 D . .
C33 C 0.2869(3) 0.2270(2) 0.1625(4) 0.0986(16) Uani 1 d . . 1 . U .
H33A H 0.2425 0.2172 0.1222 0.118 Uiso 1 calc . . 1 R . .
H33B H 0.3043 0.2144 0.2225 0.118 Uiso 1 calc . . 1 R . .
C34 C 0.3171(3) 0.1937(3) 0.1357(5) 0.1082(16) Uani 1 d . . 1 . U .
H34A H 0.2884 0.1641 0.0879 0.130 Uiso 1 calc . . 1 R . .
H34B H 0.3527 0.1701 0.1857 0.130 Uiso 1 calc . . 1 R . .
C35 C 0.3380(4) 0.2419(3) 0.1045(5) 0.114(2) Uani 1 d . . 1 . . .
H35A H 0.3801 0.2329 0.1267 0.137 Uiso 1 calc . . 1 R . .
H35B H 0.3101 0.2435 0.0396 0.137 Uiso 1 calc . . 1 R . .
C36 C 0.3362(4) 0.3007(3) 0.1410(6) 0.120(2) Uani 1 d . . 1 . . .
H36A H 0.3778 0.3117 0.1950 0.144 Uiso 1 calc . . 1 R . .
H36B H 0.3210 0.3348 0.0979 0.144 Uiso 1 calc . . 1 R . .
C37 C 0.4001(2) 0.3506(3) 0.3794(4) 0.1014(17) Uani 1 d . . 1 . . .
H37A H 0.4275 0.3393 0.3662 0.122 Uiso 1 calc . . 1 R . .
H37B H 0.3842 0.3120 0.3858 0.122 Uiso 1 calc . . 1 R . .
C38 C 0.4331(3) 0.3886(3) 0.4597(5) 0.1173(19) Uani 1 d . . 1 . U .
H38A H 0.4216 0.3758 0.4957 0.141 Uiso 1 calc . . 1 R . .
H38B H 0.4780 0.3833 0.4951 0.141 Uiso 1 calc . . 1 R . .
C39 C 0.4158(3) 0.4531(3) 0.4320(5) 0.1170(13) Uani 1 d . . 1 . U .
H39A H 0.4487 0.4754 0.4375 0.140 Uiso 1 calc . . 1 R . .
H39B H 0.4080 0.4746 0.4684 0.140 Uiso 1 calc . . 1 R . .
C40 C 0.3600(3) 0.4508(3) 0.3406(4) 0.1111(13) Uani 1 d . . 1 . U .
H40A H 0.3246 0.4652 0.3355 0.133 Uiso 1 calc . . 1 R . .
H40B H 0.3642 0.4782 0.3045 0.133 Uiso 1 calc . . 1 R . .
C41 C 0.1818(3) 0.2821(4) 0.2015(5) 0.116(2) Uani 1 d . . 1 . . .
H41A H 0.1940 0.2383 0.2048 0.140 Uiso 1 calc . . 1 R . .
H41B H 0.1517 0.2943 0.1390 0.140 Uiso 1 calc . . 1 R . .
C42 C 0.1553(2) 0.2898(3) 0.2458(4) 0.0932(15) Uani 1 d . . 1 . . .
H42A H 0.1242 0.3233 0.2178 0.112 Uiso 1 calc . . 1 R . .
H42B H 0.1360 0.2507 0.2438 0.112 Uiso 1 calc . . 1 R . .
C43 C 0.2081(2) 0.3063(2) 0.3371(3) 0.0808(11) Uani 1 d . . 1 . U .
H43A H 0.1987 0.3433 0.3566 0.097 Uiso 1 calc . . 1 R . .
H43B H 0.2191 0.2713 0.3773 0.097 Uiso 1 calc . . 1 R . .
C44 C 0.2573(3) 0.3195(4) 0.3352(4) 0.1194(19) Uani 1 d . . 1 . U .
H44A H 0.2764 0.3599 0.3643 0.143 Uiso 1 calc . . 1 R . .
H44B H 0.2891 0.2868 0.3675 0.143 Uiso 1 calc . . 1 R . .
C45A C 0.2151(6) 0.4785(5) 0.1167(7) 0.103(4) Uani 0.531(12) d A 2 1 D . .
H45A H 0.2475 0.5052 0.1263 0.124 Uiso 0.531(12) calc A 2 1 R . .
H45B H 0.2151 0.4848 0.1664 0.124 Uiso 0.531(12) calc A 2 1 R . .
C46A C 0.1545(5) 0.4960(5) 0.0333(7) 0.083(3) Uani 0.531(12) d A 2 1 D . .
H46A H 0.1587 0.5299 0.0034 0.099 Uiso 0.531(12) calc A 2 1 R . .
H46B H 0.1262 0.5096 0.0438 0.099 Uiso 0.531(12) calc A 2 1 R . .
C47A C 0.1322(5) 0.4374(5) -0.0198(7) 0.098(4) Uani 0.531(12) d A 2 1 D . .
H47A H 0.1033 0.4147 -0.0164 0.118 Uiso 0.531(12) calc A 2 1 R . .
H47B H 0.1121 0.4461 -0.0820 0.118 Uiso 0.531(12) calc A 2 1 R . .
C48A C 0.1895(5) 0.4024(4) 0.0230(5) 0.076(3) Uani 0.531(12) d A 2 1 D . .
H48A H 0.1810 0.3572 0.0133 0.091 Uiso 0.531(12) calc A 2 1 R . .
H48B H 0.2098 0.4150 -0.0012 0.091 Uiso 0.531(12) calc A 2 1 R . .
Li1 Li 0.2770(3) 0.3546(3) 0.2097(5) 0.0686(16) Uani 1 d . . 1 D . .
O5 O 0.0000 0.7189(5) 0.2500 0.179(3) Uani 1 d . . 2 DS TU P
C49 C -0.0016(6) 0.6827(5) 0.3063(8) 0.190(4) Uani 1 d . . 1 D U .
H49A H -0.0346 0.6971 0.3069 0.228 Uiso 1 calc . . 1 R . .
H49B H 0.0380 0.6855 0.3667 0.228 Uiso 1 calc . . 1 R . .
C50 C -0.0131(8) 0.6182(6) 0.2740(11) 0.243(6) Uani 1 d . . 1 D U .
H50A H -0.0574 0.6085 0.2337 0.292 Uiso 1 calc . . 1 R . .
H50B H 0.0087 0.5880 0.3231 0.292 Uiso 1 calc . . 1 R . .
O4 O 0.2241(11) 0.4104(9) 0.1290(13) 0.092(5) Uani 0.469(12) d A 1 1 D . .
C46 C 0.1650(9) 0.4772(9) 0.0058(12) 0.119(7) Uani 0.469(12) d A 1 1 D . .
H17A H 0.1751 0.5210 0.0039 0.143 Uiso 0.469(12) calc A 1 1 R . .
H17B H 0.1373 0.4606 -0.0548 0.143 Uiso 0.469(12) calc A 1 1 R . .
C47 C 0.1353(6) 0.4728(7) 0.0480(7) 0.085(3) Uani 0.469(12) d A 1 1 D . .
H12A H 0.1179 0.5131 0.0470 0.102 Uiso 0.469(12) calc A 1 1 R . .
H12B H 0.1031 0.4403 0.0202 0.102 Uiso 0.469(12) calc A 1 1 R . .
C45 C 0.2229(11) 0.4382(12) 0.0632(15) 0.174(8) Uani 0.469(12) d A 1 1 D U .
H18A H 0.2229 0.4057 0.0276 0.209 Uiso 0.469(12) calc A 1 1 R . .
H18B H 0.2596 0.4648 0.0901 0.209 Uiso 0.469(12) calc A 1 1 R . .
C48 C 0.1903(6) 0.4550(6) 0.1384(7) 0.088(4) Uani 0.469(12) d A 1 1 D . .
H7A H 0.2159 0.4920 0.1711 0.106 Uiso 0.469(12) calc A 1 1 R . .
H7B H 0.1778 0.4363 0.1707 0.106 Uiso 0.469(12) calc A 1 1 R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
C1 Cu1 C7 84.28(13) . .
C1 Cu1 C17 100.07(14) . .
C7 Cu1 C17 156.82(13) . .
C23 Cu1 C1 164.76(13) . .
C23 Cu1 C7 97.29(14) . .
C23 Cu1 C17 84.47(15) . .
C2 C1 Cu1 113.5(2) . .
C6 C1 Cu1 128.5(3) . .
C6 C1 C2 117.3(3) . .
C1 C2 C8 114.6(3) . .
C3 C2 C1 120.8(3) . .
C3 C2 C8 124.5(3) . .
C2 C3 H3 119.8 . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C3 C4 C13 118.7(4) . .
C5 C4 C3 119.7(3) . .
C5 C4 C13 121.5(3) . .
C4 C5 C6 118.9(3) . .
C4 C5 C14 121.3(3) . .
C6 C5 C14 119.8(4) . .
C1 C6 C5 122.6(3) . .
C1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C8 C7 Cu1 113.2(2) . .
C12 C7 Cu1 128.8(3) . .
C12 C7 C8 116.8(3) . .
C7 C8 C2 113.8(3) . .
C9 C8 C2 125.7(3) . .
C9 C8 C7 120.5(3) . .
C8 C9 H9 119.1 . .
C10 C9 C8 121.8(3) . .
C10 C9 H9 119.1 . .
C9 C10 C11 118.9(3) . .
C9 C10 C15 120.1(3) . .
C11 C10 C15 121.0(3) . .
C10 C11 C12 118.9(3) . .
C10 C11 C16 121.8(3) . .
C12 C11 C16 119.4(3) . .
C7 C12 C11 123.2(3) . .
C7 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C4 C13 H13A 109.5 . .
C4 C13 H13B 109.5 . .
C4 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C5 C14 H14A 109.5 . .
C5 C14 H14B 109.5 . .
C5 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 . .
C18 C17 Cu1 112.2(3) . .
C22 C17 Cu1 129.4(3) . .
C22 C17 C18 116.9(3) . .
C17 C18 C24 113.9(3) . .
C19 C18 C17 120.7(4) . .
C19 C18 C24 125.4(3) . .
C18 C19 H19 119.2 . .
C18 C19 C20 121.6(4) . .
C20 C19 H19 119.2 . .
C19 C20 C21 118.8(4) . .
C19 C20 C30 119.6(4) . .
C21 C20 C30 121.5(5) . .
C20 C21 C29 122.0(4) . .
C22 C21 C20 118.8(4) . .
C22 C21 C29 119.2(4) . .
C17 C22 C21 123.2(4) . .
C17 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C24 C23 Cu1 113.9(3) . .
C28 C23 Cu1 128.2(3) . .
C28 C23 C24 117.5(3) . .
C23 C24 C18 114.0(3) . .
C25 C24 C18 126.3(4) . .
C25 C24 C23 119.7(4) . .
C24 C25 H25 119.2 . .
C24 C25 C26 121.7(4) . .
C26 C25 H25 119.2 . .
C25 C26 C32 119.1(4) . .
C27 C26 C25 119.4(3) . .
C27 C26 C32 121.5(5) . .
C26 C27 C28 118.6(4) . .
C26 C27 C31 121.9(4) . .
C28 C27 C31 119.5(4) . .
C23 C28 H28 118.5 . .
C27 C28 C23 123.0(4) . .
C27 C28 H28 118.5 . .
C21 C29 H29A 109.5 . .
C21 C29 H29B 109.5 . .
C21 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C20 C30 H30A 109.5 . .
C20 C30 H30B 109.5 . .
C20 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 O1 C36 109.2(4) . .
C33 O1 Li1 124.3(4) . .
C36 O1 Li1 124.1(4) . .
C41 O2 Li1 129.6(4) . .
C44 O2 C41 103.6(4) . .
C44 O2 Li1 125.1(4) . .
C37 O3 Li1 121.6(4) . .
C40 O3 C37 110.1(4) . .
C40 O3 Li1 126.8(4) . .
C45A O4A C48A 105.2(10) . .
C45A O4A Li1 129.1(9) . .
C48A O4A Li1 125.3(8) . .
O1 C33 H33A 110.0 . .
O1 C33 H33B 110.0 . .
O1 C33 C34 108.5(5) . .
H33A C33 H33B 108.4 . .
C34 C33 H33A 110.0 . .
C34 C33 H33B 110.0 . .
C33 C34 H34A 110.4 . .
C33 C34 H34B 110.4 . .
C33 C34 C35 106.5(5) . .
H34A C34 H34B 108.6 . .
C35 C34 H34A 110.4 . .
C35 C34 H34B 110.4 . .
C34 C35 H35A 110.9 . .
C34 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
C36 C35 C34 104.3(5) . .
C36 C35 H35A 110.9 . .
C36 C35 H35B 110.9 . .
O1 C36 C35 107.1(5) . .
O1 C36 H36A 110.3 . .
O1 C36 H36B 110.3 . .
C35 C36 H36A 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
O3 C37 H37A 110.7 . .
O3 C37 H37B 110.7 . .
O3 C37 C38 105.2(5) . .
H37A C37 H37B 108.8 . .
C38 C37 H37A 110.7 . .
C38 C37 H37B 110.7 . .
C37 C38 H38A 110.3 . .
C37 C38 H38B 110.3 . .
H38A C38 H38B 108.6 . .
C39 C38 C37 106.9(6) . .
C39 C38 H38A 110.3 . .
C39 C38 H38B 110.3 . .
C38 C39 H39A 110.6 . .
C38 C39 H39B 110.6 . .
C38 C39 C40 105.9(6) . .
H39A C39 H39B 108.7 . .
C40 C39 H39A 110.6 . .
C40 C39 H39B 110.6 . .
O3 C40 C39 108.4(5) . .
O3 C40 H40A 110.0 . .
O3 C40 H40B 110.0 . .
C39 C40 H40A 110.0 . .
C39 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
O2 C41 H41A 110.6 . .
O2 C41 H41B 110.6 . .
O2 C41 C42 105.9(4) . .
H41A C41 H41B 108.7 . .
C42 C41 H41A 110.6 . .
C42 C41 H41B 110.6 . .
C41 C42 H42A 110.8 . .
C41 C42 H42B 110.8 . .
H42A C42 H42B 108.9 . .
C43 C42 C41 104.5(4) . .
C43 C42 H42A 110.8 . .
C43 C42 H42B 110.8 . .
C42 C43 H43A 110.8 . .
C42 C43 H43B 110.8 . .
H43A C43 H43B 108.8 . .
C44 C43 C42 105.0(4) . .
C44 C43 H43A 110.8 . .
C44 C43 H43B 110.8 . .
O2 C44 C43 109.8(5) . .
O2 C44 H44A 109.7 . .
O2 C44 H44B 109.7 . .
C43 C44 H44A 109.7 . .
C43 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
O4A C45A H45A 109.9 . .
O4A C45A H45B 109.9 . .
O4A C45A C46A 109.1(9) . .
H45A C45A H45B 108.3 . .
C46A C45A H45A 109.9 . .
C46A C45A H45B 109.9 . .
C45A C46A H46A 111.0 . .
C45A C46A H46B 111.0 . .
C45A C46A C47A 103.9(8) . .
H46A C46A H46B 109.0 . .
C47A C46A H46A 111.0 . .
C47A C46A H46B 111.0 . .
C46A C47A H47A 111.4 . .
C46A C47A H47B 111.4 . .
H47A C47A H47B 109.2 . .
C48A C47A C46A 102.0(9) . .
C48A C47A H47A 111.4 . .
C48A C47A H47B 111.4 . .
O4A C48A C47A 106.8(8) . .
O4A C48A H48A 110.4 . .
O4A C48A H48B 110.4 . .
C47A C48A H48A 110.4 . .
C47A C48A H48B 110.4 . .
H48A C48A H48B 108.6 . .
O1 Li1 O4A 103.6(5) . .
O2 Li1 O1 112.4(4) . .
O2 Li1 O4A 112.3(6) . .
O3 Li1 O1 109.9(4) . .
O3 Li1 O2 106.1(4) . .
O3 Li1 O4A 112.7(5) . .
O4 Li1 O1 111.4(6) . .
O4 Li1 O2 102.5(7) . .
O4 Li1 O3 114.4(8) . .
O4 Li1 O4A 10.3(9) . .
C49 O5 C49 111.5(13) 2 .
O5 C49 H49A 110.3 . .
O5 C49 H49B 110.3 . .
O5 C49 C50 107.0(10) . .
H49A C49 H49B 108.6 . .
C50 C49 H49A 110.3 . .
C50 C49 H49B 110.3 . .
C49 C50 C50 102.0(7) . 2
C49 C50 H50A 111.4 . .
C49 C50 H50B 111.4 . .
C50 C50 H50A 111.4 2 .
C50 C50 H50B 111.4 2 .
H50A C50 H50B 109.2 . .
C45 O4 Li1 128.5(15) . .
C45 O4 C48 102.0(16) . .
C48 O4 Li1 125.3(11) . .
H17A C46 H17B 108.8 . .
C47 C46 H17A 110.7 . .
C47 C46 H17B 110.7 . .
C47 C46 C45 105.4(12) . .
C45 C46 H17A 110.7 . .
C45 C46 H17B 110.7 . .
C46 C47 H12A 112.0 . .
C46 C47 H12B 112.0 . .
H12A C47 H12B 109.7 . .
C48 C47 C46 98.9(11) . .
C48 C47 H12A 112.0 . .
C48 C47 H12B 112.0 . .
O4 C45 C46 107.7(17) . .
O4 C45 H18A 110.2 . .
O4 C45 H18B 110.2 . .
C46 C45 H18A 110.2 . .
C46 C45 H18B 110.2 . .
H18A C45 H18B 108.5 . .
O4 C48 C47 106.7(12) . .
O4 C48 H7A 110.4 . .
O4 C48 H7B 110.4 . .
C47 C48 H7A 110.4 . .
C47 C48 H7B 110.4 . .
H7A C48 H7B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.960(3) .
Cu1 C7 1.968(3) .
Cu1 C17 1.976(3) .
Cu1 C23 1.946(3) .
C1 C2 1.404(5) .
C1 C6 1.397(5) .
C2 C3 1.402(4) .
C2 C8 1.478(4) .
C3 H3 0.9500 .
C3 C4 1.399(5) .
C4 C5 1.389(6) .
C4 C13 1.527(5) .
C5 C6 1.405(5) .
C5 C14 1.515(5) .
C6 H6 0.9500 .
C7 C8 1.411(4) .
C7 C12 1.392(5) .
C8 C9 1.397(5) .
C9 H9 0.9500 .
C9 C10 1.393(5) .
C10 C11 1.393(5) .
C10 C15 1.516(5) .
C11 C12 1.411(5) .
C11 C16 1.512(5) .
C12 H12 0.9500 .
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 C18 1.414(5) .
C17 C22 1.397(5) .
C18 C19 1.391(5) .
C18 C24 1.481(6) .
C19 H19 0.9500 .
C19 C20 1.396(7) .
C20 C21 1.408(7) .
C20 C30 1.530(6) .
C21 C22 1.402(5) .
C21 C29 1.523(7) .
C22 H22 0.9500 .
C23 C24 1.410(5) .
C23 C28 1.403(5) .
C24 C25 1.399(5) .
C25 H25 0.9500 .
C25 C26 1.403(7) .
C26 C27 1.393(7) .
C26 C32 1.524(5) .
C27 C28 1.403(5) .
C27 C31 1.512(7) .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O1 C33 1.412(5) .
O1 C36 1.433(6) .
O1 Li1 1.931(7) .
O2 C41 1.425(6) .
O2 C44 1.423(7) .
O2 Li1 1.904(7) .
O3 C37 1.435(6) .
O3 C40 1.399(7) .
O3 Li1 1.899(8) .
O4A C45A 1.394(13) .
O4A C48A 1.399(13) .
O4A Li1 1.997(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.448(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.504(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.470(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.473(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.456(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.458(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.479(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.477(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.441(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C45A C46A 1.483(12) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C46A C47A 1.497(13) .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
C47A C48A 1.468(12) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
Li1 O4 1.78(2) .
O5 C49 1.381(9) 2
O5 C49 1.381(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.475(11) .
C50 C50 1.528(17) 2
C50 H50A 0.9900 .
C50 H50B 0.9900 .
O4 C45 1.412(17) .
O4 C48 1.444(16) .
C46 H17A 0.9900 .
C46 H17B 0.9900 .
C46 C47 1.516(15) .
C46 C45 1.519(16) .
C47 H12A 0.9900 .
C47 H12B 0.9900 .
C47 C48 1.490(12) .
C45 H18A 0.9900 .
C45 H18B 0.9900 .
C48 H7A 0.9900 .
C48 H7B 0.9900 .
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_4
Cu1 C1 C2 C3 -175.7(2) . .
Cu1 C1 C2 C8 1.0(3) . .
Cu1 C1 C6 C5 172.0(3) . .
Cu1 C7 C8 C2 8.6(3) . .
Cu1 C7 C8 C9 -170.9(2) . .
Cu1 C7 C12 C11 168.5(3) . .
Cu1 C17 C18 C19 -166.9(3) . .
Cu1 C17 C18 C24 13.8(4) . .
Cu1 C17 C22 C21 165.9(3) . .
Cu1 C23 C24 C18 0.7(4) . .
Cu1 C23 C24 C25 -177.1(3) . .
Cu1 C23 C28 C27 175.6(3) . .
C1 Cu1 C7 C8 -6.5(2) . .
C1 Cu1 C7 C12 -173.2(3) . .
C1 Cu1 C17 C18 -176.1(2) . .
C1 Cu1 C17 C22 19.0(3) . .
C1 Cu1 C23 C24 113.7(5) . .
C1 Cu1 C23 C28 -58.2(7) . .
C1 C2 C3 C4 3.1(5) . .
C1 C2 C8 C7 -6.3(4) . .
C1 C2 C8 C9 173.1(3) . .
C2 C1 C6 C5 2.6(5) . .
C2 C3 C4 C5 1.0(5) . .
C2 C3 C4 C13 -179.4(3) . .
C2 C8 C9 C10 -178.9(3) . .
C3 C2 C8 C7 170.2(3) . .
C3 C2 C8 C9 -10.3(5) . .
C3 C4 C5 C6 -3.1(5) . .
C3 C4 C5 C14 177.3(3) . .
C4 C5 C6 C1 1.3(5) . .
C6 C1 C2 C3 -4.7(5) . .
C6 C1 C2 C8 172.0(3) . .
C7 Cu1 C1 C2 3.0(2) . .
C7 Cu1 C1 C6 -166.8(3) . .
C7 Cu1 C17 C18 84.9(4) . .
C7 Cu1 C17 C22 -80.0(5) . .
C7 Cu1 C23 C24 -151.2(2) . .
C7 Cu1 C23 C28 36.9(3) . .
C7 C8 C9 C10 0.5(5) . .
C8 C2 C3 C4 -173.3(3) . .
C8 C7 C12 C11 2.3(5) . .
C8 C9 C10 C11 1.7(5) . .
C8 C9 C10 C15 -178.3(3) . .
C9 C10 C11 C12 -2.0(5) . .
C9 C10 C11 C16 178.1(3) . .
C10 C11 C12 C7 -0.1(5) . .
C12 C7 C8 C2 177.0(3) . .
C12 C7 C8 C9 -2.5(4) . .
C13 C4 C5 C6 177.3(3) . .
C13 C4 C5 C14 -2.3(6) . .
C14 C5 C6 C1 -179.1(3) . .
C15 C10 C11 C12 178.1(3) . .
C15 C10 C11 C16 -1.8(5) . .
C16 C11 C12 C7 179.8(3) . .
C17 Cu1 C1 C2 -154.0(2) . .
C17 Cu1 C1 C6 36.2(3) . .
C17 Cu1 C7 C8 95.8(4) . .
C17 Cu1 C7 C12 -70.9(5) . .
C17 Cu1 C23 C24 5.5(2) . .
C17 Cu1 C23 C28 -166.4(3) . .
C17 C18 C19 C20 -0.9(6) . .
C17 C18 C24 C23 -9.6(4) . .
C17 C18 C24 C25 168.0(3) . .
C18 C17 C22 C21 1.6(5) . .
C18 C19 C20 C21 0.2(6) . .
C18 C19 C20 C30 178.7(4) . .
C18 C24 C25 C26 -176.1(3) . .
C19 C18 C24 C23 171.1(3) . .
C19 C18 C24 C25 -11.3(6) . .
C19 C20 C21 C22 1.4(6) . .
C19 C20 C21 C29 -177.7(4) . .
C20 C21 C22 C17 -2.3(5) . .
C22 C17 C18 C19 0.1(5) . .
C22 C17 C18 C24 -179.2(3) . .
C23 Cu1 C1 C2 99.7(6) . .
C23 Cu1 C1 C6 -70.0(7) . .
C23 Cu1 C7 C8 -171.2(2) . .
C23 Cu1 C7 C12 22.1(3) . .
C23 Cu1 C17 C18 -10.8(2) . .
C23 Cu1 C17 C22 -175.6(3) . .
C23 C24 C25 C26 1.4(5) . .
C24 C18 C19 C20 178.3(3) . .
C24 C23 C28 C27 3.9(5) . .
C24 C25 C26 C27 2.2(5) . .
C24 C25 C26 C32 -176.8(3) . .
C25 C26 C27 C28 -2.6(5) . .
C25 C26 C27 C31 177.3(4) . .
C26 C27 C28 C23 -0.5(5) . .
C28 C23 C24 C18 173.5(3) . .
C28 C23 C24 C25 -4.3(5) . .
C29 C21 C22 C17 176.7(4) . .
C30 C20 C21 C22 -177.1(4) . .
C30 C20 C21 C29 3.8(6) . .
C31 C27 C28 C23 179.6(4) . .
C32 C26 C27 C28 176.3(3) . .
C32 C26 C27 C31 -3.7(6) . .
O1 C33 C34 C35 -7.7(7) . .
O1 Li1 O4 C45 -42(3) . .
O1 Li1 O4 C48 165.4(17) . .
O2 C41 C42 C43 -28.4(7) . .
O2 Li1 O4 C45 -162(2) . .
O2 Li1 O4 C48 45(2) . .
O3 C37 C38 C39 -19.0(7) . .
O3 Li1 O4 C45 83(3) . .
O3 Li1 O4 C48 -69(2) . .
O4A C45A C46A C47A 0.1(18) . .
O4A Li1 O4 C45 1(4) . .
O4A Li1 O4 C48 -152(7) . .
C33 O1 C36 C35 17.1(8) . .
C33 O1 Li1 O2 -8.5(6) . .
C33 O1 Li1 O3 109.3(5) . .
C33 O1 Li1 O4A -130.0(7) . .
C33 O1 Li1 O4 -122.8(9) . .
C33 C34 C35 C36 17.6(8) . .
C34 C35 C36 O1 -21.0(8) . .
C36 O1 C33 C34 -5.6(7) . .
C36 O1 Li1 O2 -169.0(5) . .
C36 O1 Li1 O3 -51.1(7) . .
C36 O1 Li1 O4A 69.6(7) . .
C36 O1 Li1 O4 76.7(10) . .
C37 O3 C40 C39 -2.6(7) . .
C37 O3 Li1 O1 -48.8(6) . .
C37 O3 Li1 O2 72.9(5) . .
C37 O3 Li1 O4A -163.8(6) . .
C37 O3 Li1 O4 -174.9(7) . .
C37 C38 C39 C40 17.5(8) . .
C38 C39 C40 O3 -9.5(8) . .
C40 O3 C37 C38 13.3(7) . .
C40 O3 Li1 O1 146.6(5) . .
C40 O3 Li1 O2 -91.7(6) . .
C40 O3 Li1 O4A 31.6(8) . .
C40 O3 Li1 O4 20.5(9) . .
C41 O2 C44 C43 -27.3(8) . .
C41 O2 Li1 O1 -48.3(7) . .
C41 O2 Li1 O3 -168.4(5) . .
C41 O2 Li1 O4A 68.0(7) . .
C41 O2 Li1 O4 71.3(9) . .
C41 C42 C43 C44 11.4(7) . .
C42 C43 C44 O2 9.6(7) . .
C44 O2 C41 C42 34.0(7) . .
C44 O2 Li1 O1 114.7(6) . .
C44 O2 Li1 O3 -5.4(7) . .
C44 O2 Li1 O4A -129.0(6) . .
C44 O2 Li1 O4 -125.7(9) . .
C45A O4A C48A C47A -35.7(15) . .
C45A O4A Li1 O1 -159.9(14) . .
C45A O4A Li1 O2 78.6(16) . .
C45A O4A Li1 O3 -41.1(17) . .
C45A O4A Li1 O4 60(5) . .
C45A C46A C47A C48A -20.5(15) . .
C46A C47A C48A O4A 34.9(14) . .
C48A O4A C45A C46A 21.7(17) . .
C48A O4A Li1 O1 28.9(14) . .
C48A O4A Li1 O2 -92.6(13) . .
C48A O4A Li1 O3 147.6(11) . .
C48A O4A Li1 O4 -111(7) . .
Li1 O1 C33 C34 -168.6(5) . .
Li1 O1 C36 C35 -180.0(5) . .
Li1 O2 C41 C42 -160.2(5) . .
Li1 O2 C44 C43 166.0(5) . .
Li1 O3 C37 C38 -153.5(5) . .
Li1 O3 C40 C39 163.5(5) . .
Li1 O4A C45A C46A -151.0(13) . .
Li1 O4A C48A C47A 137.3(12) . .
Li1 O4 C45 C46 174.1(17) . .
Li1 O4 C48 C47 -157.0(16) . .
O5 C49 C50 C50 27(2) . 2
C49 O5 C49 C50 -10.8(8) 2 .
C46 C47 C48 O4 -40.9(18) . .
C47 C46 C45 O4 4(3) . .
C45 O4 C48 C47 45(2) . .
C45 C46 C47 C48 22(2) . .
C48 O4 C45 C46 -28(3) . .
