#------------------------------------------------------------------------------
#$Date: 2020-07-29 01:43:19 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135121.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_4135121
loop_
_publ_author_name
'Lei, Qiao'
'Zhang, Chao'
'Shu, Cong-Cong'
'Morgan, Harry'
'McGrady, John E.'
'Sun, Zhong-Ming'
_publ_section_title
;
 [Cu4@E18]4- (E=Sn, Pb): Fused Derivatives of Endohedral Stannaspherene
 and Plumbaspherene.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c04815
_journal_year                    2020
_chemical_formula_moiety
'Cu4 Pb18, 4.032(C17.714 H35.428 K N2 O6), 4(C3 H7 N O)'
_chemical_formula_sum            'C84 H172 Cu4 K4 N12 O28 Pb18'
_chemical_formula_weight         5938.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                107.799(2)
_cell_angle_beta                 96.824(2)
_cell_angle_gamma                112.746(2)
_cell_formula_units_Z            1
_cell_length_a                   15.7192(4)
_cell_length_b                   15.9825(4)
_cell_length_c                   16.7031(3)
_cell_measurement_reflns_used    25916
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3160
_cell_measurement_theta_min      2.8750
_cell_volume                     3547.99(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41638
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.552
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    42.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_description       plate
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.790
_refine_diff_density_min         -4.384
_refine_diff_density_rms         0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0520
_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/[σ²(Fo²)+(0.1063P)²+13.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12630
_reflns_number_total             13878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04815_si_003.cif
_cod_data_source_block           12
_cod_original_cell_volume        3547.99(16)
_cod_database_code               4135121
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.040
_shelx_estimated_absorpt_t_min   0.031
_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. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C15(H15A,H15B), C25(H25A,H25B), C10(H10A,
 H10B), C35(H35A,H35B), C21(H21A,H21B), C9(H9A,H9B), C30(H30A,H30B), C17(H17A,
 H17B), C24(H24A,H24B), C13(H13A,H13B), C16(H16A,H16B), C20(H20A,H20B),
 C36(H36A,H36B), C26(H26A,H26B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B), C12(H12A,H12B), C14(H14A,H14B), C8(H8A,H8B), C19(H19A,H19B), C1(H1A,H1B),
  C23(H23A,H23B), C7(H7A,H7B), C2(H2A,H2B), C27(H27A,H27B), C29(H29A,H29B),
 C18(H18A,H18B), C34(H34A,H34B), C33(H33A,H33B), C31(H31A,H31B), C32(H32A,H32B),
  C28A(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C39(H39)
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C38(H38A,H38B,
 H38C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pb2 Pb 0.35913(3) 0.07233(3) 0.62778(2) 0.01383(10) Uani 1 1 d . . . . .
Pb6 Pb 0.54549(3) 0.24008(3) 0.62856(2) 0.01401(10) Uani 1 1 d . . . . .
Pb8 Pb 0.47012(3) 0.13139(3) 0.37222(2) 0.01330(10) Uani 1 1 d . . . . .
Pb9 Pb 0.28407(2) -0.03775(3) 0.36931(2) 0.01346(10) Uani 1 1 d . . . . .
Pb7 Pb 0.65123(2) 0.13643(3) 0.50057(2) 0.01474(10) Uani 1 1 d . . . . .
Pb5 Pb 0.72221(3) 0.23954(3) 0.74061(2) 0.01788(11) Uani 1 1 d . . . . .
Pb3 Pb 0.41727(3) -0.03685(3) 0.73814(2) 0.01694(11) Uani 1 1 d . . . . .
Pb4 Pb 0.64353(3) 0.06366(3) 0.80515(2) 0.01710(11) Uani 1 1 d . . . . .
Pb1 Pb 0.53308(3) 0.19550(3) 0.80387(2) 0.01752(11) Uani 1 1 d . . . . .
Cu2 Cu 0.45550(9) 0.05225(9) 0.49969(7) 0.0092(3) Uani 1 1 d . . . . .
Cu1 Cu 0.54190(9) 0.06128(10) 0.64429(8) 0.0103(3) Uani 1 1 d . . . . .
K2 K 0.13767(14) 0.35967(15) 0.50640(12) 0.0156(4) Uani 1 1 d . . . . .
K1 K 0.82173(15) 0.76630(15) 0.97709(12) 0.0173(4) Uani 1 1 d . . . . .
O9 O 0.1577(6) 0.4440(6) 0.3770(5) 0.0314(19) Uani 1 1 d . . . . .
O12 O 0.0310(5) 0.3183(6) 0.6285(5) 0.0275(17) Uani 1 1 d . . . . .
O10 O -0.0167(6) 0.2863(8) 0.3581(6) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.1505(8) 0.5138(6) 0.6523(5) 0.038(2) Uani 1 1 d . . . . .
O6 O 0.7086(6) 0.8680(7) 0.9787(6) 0.035(2) Uani 1 1 d . . . . .
O5 O 0.7714(7) 0.8412(7) 1.1306(5) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.7991(6) 0.5902(6) 0.9936(6) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.9384(6) 0.8383(7) 0.8741(6) 0.040(2) Uani 1 1 d . . . . .
O3 O 1.0266(6) 0.8731(7) 1.0475(6) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.6888(6) 0.5869(6) 0.8445(5) 0.034(2) Uani 1 1 d . . . . .
O7 O 0.3265(6) 0.3889(7) 0.5466(5) 0.0321(19) Uani 1 1 d . . . . .
O8 O 0.1769(7) 0.1968(6) 0.4612(5) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.8984(12) 0.8654(14) 0.8128(9) 0.055(4) Uani 1 1 d . . . . .
H11A H 0.940181 0.879077 0.775355 0.065 Uiso 1 1 calc R U . . .
H11B H 0.893511 0.925035 0.843026 0.065 Uiso 1 1 calc R U . . .
N3 N 0.2918(8) 0.5563(7) 0.5544(6) 0.034(3) Uani 1 1 d . . . . .
N4 N -0.0228(8) 0.1617(8) 0.4553(6) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.7302(8) 0.7649(9) 0.8076(6) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.9154(8) 0.7719(9) 1.1491(7) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.2719(13) 0.2196(13) 0.5052(9) 0.057(5) Uani 1 1 d . . . . .
H22A H 0.275352 0.228120 0.565780 0.069 Uiso 1 1 calc R U . . .
H22B H 0.285862 0.165000 0.478399 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7316(11) 0.9059(11) 1.1314(10) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.781933 0.970430 1.142423 0.057 Uiso 1 1 calc R U . . .
H15B H 0.699927 0.911940 1.177744 0.057 Uiso 1 1 calc R U . . .
N5 N 0.4079(9) 0.4352(11) 0.8305(8) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.3033(10) 0.5779(10) 0.4753(8) 0.040(3) Uani 1 1 d . U . . .
H25A H 0.336390 0.543582 0.445078 0.048 Uiso 1 1 calc R U . . .
H25B H 0.342993 0.647787 0.492732 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0375(11) 0.9065(12) 0.9187(10) 0.051(4) Uani 1 1 d . . . . .
H10A H 1.042611 0.970814 0.950945 0.062 Uiso 1 1 calc R U . . .
H10B H 1.074523 0.912364 0.876484 0.062 Uiso 1 1 calc R U . . .
C35 C -0.0602(9) 0.2313(13) 0.5925(9) 0.046(4) Uani 1 1 d . . . . .
H35A H -0.106113 0.243086 0.559081 0.056 Uiso 1 1 calc R U . . .
H35B H -0.084709 0.215641 0.639387 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3421(11) 0.3066(13) 0.5018(9) 0.048(4) Uani 1 1 d . . . . .
H21A H 0.338061 0.299150 0.441366 0.057 Uiso 1 1 calc R U . . .
H21B H 0.405651 0.317532 0.528647 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0759(9) 0.8701(14) 0.9802(10) 0.054(4) Uani 1 1 d . . . . .
H9A H 1.065594 0.803401 0.949049 0.064 Uiso 1 1 calc R U . . .
H9B H 1.144209 0.911378 1.005805 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1053(10) 0.1492(10) 0.3945(9) 0.047(4) Uani 1 1 d . . . . .
H30A H -0.141131 0.176572 0.428322 0.056 Uiso 1 1 calc R U . . .
H30B H -0.146330 0.079335 0.363880 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6432(13) 0.8405(16) 0.8989(12) 0.058(5) Uani 1 1 d . . . . .
H17A H 0.617907 0.887914 0.904118 0.070 Uiso 1 1 calc R U . . .
H17B H 0.590085 0.776780 0.885071 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0094(12) 0.0877(9) 0.4117(8) 0.045(4) Uani 1 1 d . . . . .
H24A H 0.009456 0.085425 0.353051 0.053 Uiso 1 1 calc R U . . .
H24B H -0.036556 0.023584 0.406832 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8637(10) 0.7939(12) 1.2145(8) 0.051(4) Uani 1 1 d . . . . .
H13A H 0.904307 0.815156 1.272339 0.061 Uiso 1 1 calc R U . . .
H13B H 0.806851 0.734441 1.204599 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6608(11) 0.8682(12) 1.0451(10) 0.047(4) Uani 1 1 d . . . . .
H16A H 0.612646 0.802089 1.032355 0.056 Uiso 1 1 calc R U . . .
H16B H 0.628761 0.909723 1.047431 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4005(8) 0.4795(14) 0.5530(10) 0.050(4) Uani 1 1 d . . . . .
H20A H 0.404330 0.477114 0.494878 0.060 Uiso 1 1 calc R U . . .
H20B H 0.461514 0.488576 0.584406 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0474(10) 0.1475(11) 0.5349(9) 0.045(3) Uani 1 1 d . U . . .
H36A H 0.003209 0.140492 0.567304 0.053 Uiso 1 1 calc R U . . .
H36B H -0.106048 0.087281 0.517760 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2087(11) 0.5483(9) 0.4125(9) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.171580 0.576542 0.443057 0.048 Uiso 1 1 calc R U . . .
H26B H 0.220561 0.572048 0.366007 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7141(12) 0.5050(11) 0.9363(12) 0.060(5) Uani 1 1 d . . . . .
H3A H 0.658790 0.506034 0.956045 0.073 Uiso 1 1 calc R U . . .
H3B H 0.718370 0.446215 0.936941 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7030(13) 0.5033(10) 0.8486(12) 0.058(5) Uani 1 1 d . . . . .
H4A H 0.648393 0.442762 0.809048 0.070 Uiso 1 1 calc R U . . .
H4B H 0.759601 0.505054 0.830031 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4188(17) 0.3852(18) 0.8865(15) 0.080(6) Uiso 1 1 d . . . . .
H37A H 0.358765 0.329819 0.875577 0.119 Uiso 1 1 calc R U . . .
H37B H 0.438414 0.429459 0.946405 0.119 Uiso 1 1 calc R U . . .
H37C H 0.466386 0.363028 0.874902 0.119 Uiso 1 1 calc R U . . .
C5 C 0.6739(11) 0.5850(12) 0.7578(8) 0.051(4) Uani 1 1 d . . . . .
H5A H 0.621559 0.522673 0.718242 0.061 Uiso 1 1 calc R U . . .
H5B H 0.731214 0.592326 0.738372 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6509(11) 0.6671(11) 0.7573(8) 0.047(4) Uani 1 1 d . . . . .
H6A H 0.632578 0.660538 0.697322 0.056 Uiso 1 1 calc R U . . .
H6B H 0.596320 0.661256 0.780789 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8010(12) 0.7863(14) 0.7578(9) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.778365 0.805963 0.713427 0.063 Uiso 1 1 calc R U . . .
H12B H 0.806302 0.726719 0.728230 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8347(11) 0.8724(12) 1.2111(9) 0.052(4) Uani 1 1 d . . . . .
H14A H 0.804400 0.887283 1.257256 0.063 Uiso 1 1 calc R U . . .
H14B H 0.891129 0.931948 1.220265 0.063 Uiso 1 1 calc R U . . .
C8 C 1.0689(10) 0.8485(13) 1.1134(11) 0.051(4) Uani 1 1 d . . . . .
H8A H 1.135610 0.895880 1.140054 0.061 Uiso 1 1 calc R U . . .
H8B H 1.065703 0.783891 1.086985 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3828(11) 0.5618(12) 0.5979(9) 0.055(5) Uani 1 1 d . . . . .
H19A H 0.435424 0.622013 0.602489 0.066 Uiso 1 1 calc R U . . .
H19B H 0.381673 0.565127 0.656725 0.066 Uiso 1 1 calc R U . . .
C1 C 0.9141(12) 0.6779(13) 1.1346(13) 0.068(6) Uani 1 1 d . . . . .
H1A H 0.928448 0.673173 1.190743 0.081 Uiso 1 1 calc R U . . .
H1B H 0.964611 0.674526 1.107582 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1079(14) 0.1076(10) 0.4586(9) 0.052(4) Uani 1 1 d . . . . .
H23A H 0.108986 0.110582 0.517597 0.062 Uiso 1 1 calc R U . . .
H23B H 0.122441 0.054628 0.428463 0.062 Uiso 1 1 calc R U . . .
C7 C 1.0145(11) 0.8497(14) 1.1814(10) 0.056(5) Uani 1 1 d . . . . .
H7A H 1.047986 0.842860 1.229751 0.067 Uiso 1 1 calc R U . . .
H7B H 1.013644 0.912959 1.203394 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8209(14) 0.5909(13) 1.0783(12) 0.064(5) Uani 1 1 d . . . . .
H2A H 0.824964 0.530836 1.074409 0.077 Uiso 1 1 calc R U . . .
H2B H 0.769820 0.593092 1.104941 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0665(14) 0.4119(17) 0.3192(12) 0.075(6) Uani 1 1 d . . . . .
H27A H 0.036829 0.451055 0.348284 0.090 Uiso 1 1 calc R U . A 2
H27B H 0.078018 0.427022 0.268315 0.090 Uiso 1 1 calc R U . A 2
C29 C -0.0868(11) 0.1931(16) 0.3289(14) 0.071(6) Uani 1 1 d . . . . .
H29A H -0.070728 0.151844 0.283581 0.086 Uiso 1 1 calc R U . . .
H29B H -0.145758 0.191831 0.301989 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6935(12) 0.8358(14) 0.8251(11) 0.052(4) Uani 1 1 d . . . . .
H18A H 0.648378 0.821311 0.772035 0.062 Uiso 1 1 calc R U . . .
H18B H 0.746036 0.900145 0.839907 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0208(10) 0.3993(10) 0.6826(8) 0.033(3) Uani 1 1 d . . . . .
H34A H -0.004451 0.385034 0.729599 0.039 Uiso 1 1 calc R U . . .
H34B H -0.023114 0.413016 0.648930 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1168(11) 0.4852(10) 0.7186(7) 0.037(3) Uani 1 1 d . . . . .
H33A H 0.113291 0.539593 0.761591 0.044 Uiso 1 1 calc R U . . .
H33B H 0.161503 0.468547 0.747660 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2679(13) 0.6311(9) 0.6154(9) 0.052(4) Uani 1 1 d . . . . .
H31A H 0.323868 0.694499 0.639818 0.062 Uiso 1 1 calc R U . . .
H31B H 0.217312 0.637517 0.582374 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2367(15) 0.6028(10) 0.6872(9) 0.054(5) Uani 1 1 d . . . . .
H32A H 0.286131 0.594243 0.719511 0.065 Uiso 1 1 calc R U . . .
H32B H 0.226438 0.654349 0.727001 0.065 Uiso 1 1 calc R U . . .
N6 N -0.3292(11) 0.1985(12) 0.0776(10) 0.062(4) Uiso 1 1 d . . . . .
O14 O -0.1785(15) 0.2382(16) 0.1404(14) 0.116(6) Uiso 1 1 d . . . . .
C42 C -0.2680(13) 0.1771(15) 0.1105(12) 0.059(4) Uani 1 1 d . . . . .
H42 H -0.288109 0.115410 0.113274 0.071 Uiso 1 1 calc R U . . .
C41 C -0.297(3) 0.292(3) 0.065(3) 0.190(19) Uiso 1 1 d . . . . .
H41A H -0.253565 0.345210 0.118502 0.284 Uiso 1 1 calc R U . . .
H41B H -0.350865 0.303166 0.048511 0.284 Uiso 1 1 calc R U . . .
H41C H -0.264004 0.289787 0.019854 0.284 Uiso 1 1 calc R U . . .
C40 C -0.426(3) 0.117(3) 0.046(3) 0.20(2) Uiso 1 1 d . . . . .
H40A H -0.427593 0.070093 0.070972 0.305 Uiso 1 1 calc R U . . .
H40B H -0.442305 0.086814 -0.016338 0.305 Uiso 1 1 calc R U . . .
H40C H -0.470253 0.142069 0.063153 0.305 Uiso 1 1 calc R U . . .
O13 O 0.4211(18) 0.5842(16) 0.8224(15) 0.127(7) Uani 1 1 d . . . . .
C38 C 0.375(2) 0.3826(16) 0.7386(12) 0.080(7) Uani 1 1 d . . . . .
H38A H 0.420744 0.415529 0.711621 0.120 Uiso 1 1 calc R U . . .
H38B H 0.314360 0.379499 0.716919 0.120 Uiso 1 1 calc R U . . .
H38C H 0.368801 0.317212 0.725222 0.120 Uiso 1 1 calc R U . . .
C39 C 0.4346(15) 0.5344(15) 0.8635(14) 0.069(5) Uani 1 1 d . . . . .
H39 H 0.466158 0.568346 0.922707 0.083 Uiso 1 1 calc R U . . .
C28A C 0.0080(15) 0.3246(15) 0.2931(12) 0.039(6) Uiso 0.71(5) 1 d . . P B 2
H28A H 0.033205 0.285593 0.256177 0.046 Uiso 0.71(5) 1 calc R U P B 2
H28B H -0.050339 0.315577 0.256806 0.046 Uiso 0.71(5) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pb6 Pb2 Pb7 106.932(14) . 2_656 ?
Pb6 Pb2 Pb3 108.277(14) . . ?
Pb6 Pb2 Pb1 61.279(11) . . ?
Pb3 Pb2 Pb7 68.748(12) . 2_656 ?
Pb3 Pb2 Pb1 59.610(12) . . ?
Pb1 Pb2 Pb7 115.785(14) . 2_656 ?
Cu2 Pb2 Pb6 55.88(3) . . ?
Cu2 Pb2 Pb7 54.64(3) . 2_656 ?
Cu2 Pb2 Pb3 102.62(3) . . ?
Cu2 Pb2 Pb1 101.97(3) . . ?
Cu2 Pb2 Cu1 53.23(3) . . ?
Cu1 Pb2 Pb6 57.91(3) . . ?
Cu1 Pb2 Pb7 64.73(3) . 2_656 ?
Cu1 Pb2 Pb3 57.28(3) . . ?
Cu1 Pb2 Pb1 56.48(3) . . ?
Pb2 Pb6 Pb7 107.315(14) . . ?
Pb2 Pb6 Pb5 108.242(14) . . ?
Pb2 Pb6 Pb1 61.107(12) . . ?
Pb5 Pb6 Pb7 69.282(12) . . ?
Pb5 Pb6 Pb1 59.392(12) . . ?
Pb1 Pb6 Pb7 116.071(14) . . ?
Cu2 Pb6 Pb2 55.95(3) . . ?
Cu2 Pb6 Pb7 54.90(3) . . ?
Cu2 Pb6 Pb5 103.01(3) . . ?
Cu2 Pb6 Pb1 101.89(3) . . ?
Cu2 Pb6 Cu1 53.28(3) . . ?
Cu1 Pb6 Pb2 58.01(3) . . ?
Cu1 Pb6 Pb7 65.04(3) . . ?
Cu1 Pb6 Pb5 57.42(3) . . ?
Cu1 Pb6 Pb1 56.44(3) . . ?
Pb9 Pb8 Pb7 107.235(13) . . ?
Pb9 Pb8 Pb3 108.066(14) . 2_656 ?
Pb9 Pb8 Pb4 61.011(11) . 2_656 ?
Pb3 Pb8 Pb7 68.787(12) 2_656 . ?
Pb3 Pb8 Pb4 59.353(12) 2_656 2_656 ?
Pb4 Pb8 Pb7 115.574(14) 2_656 . ?
Cu2 Pb8 Pb9 56.22(3) . . ?
Cu2 Pb8 Pb7 54.68(3) . . ?
Cu2 Pb8 Pb3 102.62(3) . 2_656 ?
Cu2 Pb8 Pb4 101.87(3) . 2_656 ?
Cu2 Pb8 Cu1 52.87(4) . 2_656 ?
Cu1 Pb8 Pb9 57.90(3) 2_656 . ?
Cu1 Pb8 Pb7 64.51(3) 2_656 . ?
Cu1 Pb8 Pb3 57.48(3) 2_656 2_656 ?
Cu1 Pb8 Pb4 56.65(2) 2_656 2_656 ?
Pb8 Pb9 Pb7 106.880(13) . 2_656 ?
Pb8 Pb9 Pb5 108.796(15) . 2_656 ?
Pb8 Pb9 Pb4 61.525(12) . 2_656 ?
Pb5 Pb9 Pb7 69.209(12) 2_656 2_656 ?
Pb5 Pb9 Pb4 59.833(12) 2_656 2_656 ?
Pb4 Pb9 Pb7 116.258(14) 2_656 2_656 ?
Cu2 Pb9 Pb8 55.99(3) . . ?
Cu2 Pb9 Pb7 54.22(3) . 2_656 ?
Cu2 Pb9 Pb5 102.67(3) . 2_656 ?
Cu2 Pb9 Pb4 102.10(3) . 2_656 ?
Cu2 Pb9 Cu1 52.89(4) . 2_656 ?
Cu1 Pb9 Pb8 58.15(3) 2_656 . ?
Cu1 Pb9 Pb7 64.70(3) 2_656 2_656 ?
Cu1 Pb9 Pb5 57.69(3) 2_656 2_656 ?
Cu1 Pb9 Pb4 56.90(3) 2_656 2_656 ?
Pb2 Pb7 Pb6 145.752(14) 2_656 . ?
Pb2 Pb7 Pb8 97.124(12) 2_656 . ?
Pb2 Pb7 Pb9 73.396(12) 2_656 2_656 ?
Pb2 Pb7 Pb5 126.442(13) 2_656 . ?
Pb2 Pb7 Pb3 54.026(10) 2_656 2_656 ?
Pb2 Pb7 Cu1 99.77(3) 2_656 . ?
Pb2 Pb7 Cu1 52.33(2) 2_656 2_656 ?
Pb6 Pb7 Pb8 72.839(11) . . ?
Pb6 Pb7 Pb9 96.386(13) . 2_656 ?
Pb6 Pb7 Pb5 53.624(10) . . ?
Pb6 Pb7 Pb3 126.406(13) . 2_656 ?
Pb6 Pb7 Cu1 99.71(3) . 2_656 ?
Pb6 Pb7 Cu1 52.14(2) . . ?
Pb8 Pb7 Pb9 145.870(14) . 2_656 ?
Pb8 Pb7 Pb5 126.462(14) . . ?
Pb8 Pb7 Pb3 53.569(10) . 2_656 ?
Pb8 Pb7 Cu1 52.27(2) . 2_656 ?
Pb8 Pb7 Cu1 99.75(2) . . ?
Pb9 Pb7 Pb5 53.047(10) 2_656 . ?
Pb9 Pb7 Pb3 127.421(14) 2_656 2_656 ?
Pb9 Pb7 Cu1 51.91(2) 2_656 . ?
Pb9 Pb7 Cu1 100.15(2) 2_656 2_656 ?
Pb3 Pb7 Pb5 179.279(14) 2_656 . ?
Cu2 Pb7 Pb2 53.21(3) 2_656 2_656 ?
Cu2 Pb7 Pb2 94.37(3) . 2_656 ?
Cu2 Pb7 Pb6 94.19(3) 2_656 . ?
Cu2 Pb7 Pb6 53.07(3) . . ?
Cu2 Pb7 Pb8 94.58(3) 2_656 . ?
Cu2 Pb7 Pb8 53.05(3) . . ?
Cu2 Pb7 Pb9 94.27(3) . 2_656 ?
Cu2 Pb7 Pb9 53.13(3) 2_656 2_656 ?
Cu2 Pb7 Pb5 89.95(3) 2_656 . ?
Cu2 Pb7 Pb5 90.24(3) . . ?
Cu2 Pb7 Pb3 90.26(3) . 2_656 ?
Cu2 Pb7 Pb3 90.77(3) 2_656 2_656 ?
Cu2 Pb7 Cu2 53.77(5) 2_656 . ?
Cu2 Pb7 Cu1 47.75(3) . 2_656 ?
Cu2 Pb7 Cu1 47.86(3) . . ?
Cu2 Pb7 Cu1 48.07(3) 2_656 2_656 ?
Cu2 Pb7 Cu1 47.65(3) 2_656 . ?
Cu1 Pb7 Pb5 49.02(2) . . ?
Cu1 Pb7 Pb5 131.39(2) 2_656 . ?
Cu1 Pb7 Pb3 49.30(2) 2_656 2_656 ?
Cu1 Pb7 Pb3 131.66(2) . 2_656 ?
Cu1 Pb7 Cu1 82.36(3) 2_656 . ?
Pb6 Pb5 Pb7 57.094(10) . . ?
Pb6 Pb5 Pb4 108.287(14) . . ?
Pb6 Pb5 Pb1 61.317(12) . . ?
Pb9 Pb5 Pb6 103.074(13) 2_656 . ?
Pb9 Pb5 Pb7 57.743(10) 2_656 . ?
Pb9 Pb5 Pb4 61.314(12) 2_656 . ?
Pb9 Pb5 Pb1 108.147(15) 2_656 . ?
Pb4 Pb5 Pb7 108.276(13) . . ?
Pb1 Pb5 Pb7 107.827(12) . . ?
Pb1 Pb5 Pb4 60.812(13) . . ?
Cu1 Pb5 Pb6 57.25(3) . . ?
Cu1 Pb5 Pb9 57.48(3) . 2_656 ?
Cu1 Pb5 Pb7 59.91(3) . . ?
Cu1 Pb5 Pb4 57.38(3) . . ?
Cu1 Pb5 Pb1 57.11(3) . . ?
Pb2 Pb3 Pb7 57.226(10) . 2_656 ?
Pb2 Pb3 Pb1 60.959(12) . . ?
Pb8 Pb3 Pb2 103.069(13) 2_656 . ?
Pb8 Pb3 Pb7 57.644(10) 2_656 2_656 ?
Pb8 Pb3 Pb4 61.607(12) 2_656 . ?
Pb8 Pb3 Pb1 108.135(14) 2_656 . ?
Pb4 Pb3 Pb2 108.171(14) . . ?
Pb4 Pb3 Pb7 108.444(13) . 2_656 ?
Pb4 Pb3 Pb1 60.769(12) . . ?
Pb1 Pb3 Pb7 107.616(13) . 2_656 ?
Cu1 Pb3 Pb2 57.19(3) . . ?
Cu1 Pb3 Pb8 57.49(3) . 2_656 ?
Cu1 Pb3 Pb7 59.91(3) . 2_656 ?
Cu1 Pb3 Pb4 57.48(3) . . ?
Cu1 Pb3 Pb1 56.95(3) . . ?
Pb9 Pb4 Pb8 57.464(11) 2_656 2_656 ?
Pb5 Pb4 Pb8 104.785(13) . 2_656 ?
Pb5 Pb4 Pb9 58.853(12) . 2_656 ?
Pb5 Pb4 Pb1 59.493(12) . . ?
Pb3 Pb4 Pb8 59.041(12) . 2_656 ?
Pb3 Pb4 Pb9 104.986(13) . 2_656 ?
Pb3 Pb4 Pb5 106.972(14) . . ?
Pb3 Pb4 Pb1 59.846(12) . . ?
Pb1 Pb4 Pb8 105.457(13) . 2_656 ?
Pb1 Pb4 Pb9 105.228(13) . 2_656 ?
Cu1 Pb4 Pb8 56.49(3) . 2_656 ?
Cu1 Pb4 Pb9 56.51(3) . 2_656 ?
Cu1 Pb4 Pb5 57.20(3) . . ?
Cu1 Pb4 Pb3 57.31(3) . . ?
Cu1 Pb4 Pb1 56.57(3) . . ?
Pb2 Pb1 Pb6 57.614(11) . . ?
Pb5 Pb1 Pb2 105.374(13) . . ?
Pb5 Pb1 Pb6 59.291(12) . . ?
Pb5 Pb1 Pb3 106.767(15) . . ?
Pb5 Pb1 Pb4 59.695(12) . . ?
Pb3 Pb1 Pb2 59.431(11) . . ?
Pb3 Pb1 Pb6 105.229(13) . . ?
Pb3 Pb1 Pb4 59.385(12) . . ?
Pb4 Pb1 Pb2 105.910(14) . . ?
Pb4 Pb1 Pb6 105.859(14) . . ?
Cu1 Pb1 Pb2 56.72(3) . . ?
Cu1 Pb1 Pb6 56.59(3) . . ?
Cu1 Pb1 Pb5 57.42(3) . . ?
Cu1 Pb1 Pb3 57.29(3) . . ?
Cu1 Pb1 Pb4 57.06(3) . . ?
Pb2 Cu2 Pb8 128.92(5) . . ?
Pb2 Cu2 Pb9 90.74(4) . . ?
Pb2 Cu2 Pb7 133.81(4) . . ?
Pb2 Cu2 Pb7 72.14(3) . 2_656 ?
Pb6 Cu2 Pb2 68.16(3) . . ?
Pb6 Cu2 Pb8 89.99(4) . . ?
Pb6 Cu2 Pb9 129.38(5) . . ?
Pb6 Cu2 Pb7 72.03(3) . . ?
Pb6 Cu2 Pb7 133.77(5) . 2_656 ?
Pb8 Cu2 Pb9 67.79(3) . . ?
Pb8 Cu2 Pb7 72.27(3) . . ?
Pb8 Cu2 Pb7 134.32(4) . 2_656 ?
Pb9 Cu2 Pb7 133.49(5) . . ?
Pb9 Cu2 Pb7 72.65(3) . 2_656 ?
Pb7 Cu2 Pb7 126.23(5) 2_656 . ?
Cu2 Cu2 Pb2 115.38(7) 2_656 . ?
Cu2 Cu2 Pb6 114.92(7) 2_656 . ?
Cu2 Cu2 Pb8 115.69(7) 2_656 . ?
Cu2 Cu2 Pb9 115.69(7) 2_656 . ?
Cu2 Cu2 Pb7 63.35(5) 2_656 2_656 ?
Cu2 Cu2 Pb7 62.88(5) 2_656 . ?
Cu1 Cu2 Pb2 66.52(4) . . ?
Cu1 Cu2 Pb2 146.24(6) 2_656 . ?
Cu1 Cu2 Pb6 145.57(6) 2_656 . ?
Cu1 Cu2 Pb6 66.47(4) . . ?
Cu1 Cu2 Pb8 145.83(6) . . ?
Cu1 Cu2 Pb8 66.70(4) 2_656 . ?
Cu1 Cu2 Pb9 66.38(4) 2_656 . ?
Cu1 Cu2 Pb9 146.34(6) . . ?
Cu1 Cu2 Pb7 76.72(4) . 2_656 ?
Cu1 Cu2 Pb7 76.70(5) 2_656 . ?
Cu1 Cu2 Pb7 77.28(5) 2_656 2_656 ?
Cu1 Cu2 Pb7 76.87(4) . . ?
Cu1 Cu2 Cu2 59.66(5) . 2_656 ?
Cu1 Cu2 Cu2 60.15(6) 2_656 2_656 ?
Cu1 Cu2 Cu1 119.81(6) 2_656 . ?
Pb2 Cu1 Pb8 115.30(4) . 2_656 ?
Pb2 Cu1 Pb7 110.05(4) . . ?
Pb2 Cu1 Pb7 62.94(3) . 2_656 ?
Pb2 Cu1 Pb5 120.13(5) . . ?
Pb2 Cu1 Pb3 65.52(3) . . ?
Pb2 Cu1 Pb4 121.97(4) . . ?
Pb6 Cu1 Pb2 64.08(3) . . ?
Pb6 Cu1 Pb8 170.33(5) . 2_656 ?
Pb6 Cu1 Pb7 110.04(4) . 2_656 ?
Pb6 Cu1 Pb7 62.82(3) . . ?
Pb6 Cu1 Pb5 65.33(3) . . ?
Pb6 Cu1 Pb3 120.59(5) . . ?
Pb6 Cu1 Pb4 122.18(4) . . ?
Pb8 Cu1 Pb7 110.05(4) 2_656 . ?
Pb8 Cu1 Pb7 63.22(3) 2_656 2_656 ?
Pb8 Cu1 Pb4 66.86(3) 2_656 . ?
Pb9 Cu1 Pb2 170.97(5) 2_656 . ?
Pb9 Cu1 Pb6 114.98(4) 2_656 . ?
Pb9 Cu1 Pb8 63.95(3) 2_656 2_656 ?
Pb9 Cu1 Pb7 110.66(4) 2_656 2_656 ?
Pb9 Cu1 Pb7 63.39(3) 2_656 . ?
Pb9 Cu1 Pb5 64.84(3) 2_656 . ?
Pb9 Cu1 Pb3 119.60(4) 2_656 . ?
Pb9 Cu1 Pb4 66.59(3) 2_656 . ?
Pb7 Cu1 Pb7 97.64(3) 2_656 . ?
Pb5 Cu1 Pb8 119.85(4) . 2_656 ?
Pb5 Cu1 Pb7 168.70(5) . 2_656 ?
Pb5 Cu1 Pb7 71.06(3) . . ?
Pb5 Cu1 Pb3 120.50(4) . . ?
Pb5 Cu1 Pb4 65.42(3) . . ?
Pb3 Cu1 Pb8 65.03(3) . 2_656 ?
Pb3 Cu1 Pb7 70.80(3) . 2_656 ?
Pb3 Cu1 Pb7 168.43(5) . . ?
Pb3 Cu1 Pb4 65.21(3) . . ?
Pb4 Cu1 Pb7 123.42(4) . 2_656 ?
Pb4 Cu1 Pb7 123.65(4) . . ?
Pb1 Cu1 Pb2 66.80(3) . . ?
Pb1 Cu1 Pb6 66.97(3) . . ?
Pb1 Cu1 Pb8 122.24(4) . 2_656 ?
Pb1 Cu1 Pb9 121.69(4) . 2_656 ?
Pb1 Cu1 Pb7 123.39(4) . . ?
Pb1 Cu1 Pb7 123.30(4) . 2_656 ?
Pb1 Cu1 Pb5 65.47(3) . . ?
Pb1 Cu1 Pb3 65.76(3) . . ?
Pb1 Cu1 Pb4 66.38(3) . . ?
Cu2 Cu1 Pb2 60.26(4) . . ?
Cu2 Cu1 Pb2 110.66(5) 2_656 . ?
Cu2 Cu1 Pb6 60.25(4) . . ?
Cu2 Cu1 Pb6 110.26(5) 2_656 . ?
Cu2 Cu1 Pb8 60.43(4) 2_656 2_656 ?
Cu2 Cu1 Pb8 110.61(5) . 2_656 ?
Cu2 Cu1 Pb9 111.08(5) . 2_656 ?
Cu2 Cu1 Pb9 60.73(4) 2_656 2_656 ?
Cu2 Cu1 Pb7 55.27(4) . . ?
Cu2 Cu1 Pb7 55.07(4) 2_656 . ?
Cu2 Cu1 Pb7 55.54(4) 2_656 2_656 ?
Cu2 Cu1 Pb7 55.21(4) . 2_656 ?
Cu2 Cu1 Pb5 115.59(5) . . ?
Cu2 Cu1 Pb5 115.26(5) 2_656 . ?
Cu2 Cu1 Pb3 115.46(5) . . ?
Cu2 Cu1 Pb3 115.38(5) 2_656 . ?
Cu2 Cu1 Pb4 177.04(6) . . ?
Cu2 Cu1 Pb4 116.85(5) 2_656 . ?
Cu2 Cu1 Pb1 176.77(6) 2_656 . ?
Cu2 Cu1 Pb1 116.58(5) . . ?
Cu2 Cu1 Cu2 60.19(6) 2_656 . ?
O9 K2 N3 61.7(2) . . ?
O9 K2 N4 117.1(3) . . ?
O12 K2 O9 144.3(3) . . ?
O12 K2 N3 119.2(3) . . ?
O12 K2 N4 60.9(3) . . ?
O10 K2 O9 59.3(3) . . ?
O10 K2 O12 99.0(3) . . ?
O10 K2 N3 118.2(3) . . ?
O10 K2 N4 60.3(3) . . ?
O11 K2 O9 102.2(3) . . ?
O11 K2 O12 59.8(3) . . ?
O11 K2 O10 116.3(3) . . ?
O11 K2 O8 141.5(3) . . ?
O11 K2 N3 61.0(3) . . ?
O11 K2 N4 118.6(3) . . ?
O7 K2 O9 95.2(3) . . ?
O7 K2 O12 116.8(2) . . ?
O7 K2 O10 139.3(3) . . ?
O7 K2 O11 98.9(3) . . ?
O7 K2 O8 60.5(3) . . ?
O7 K2 N3 61.1(3) . . ?
O7 K2 N4 120.5(3) . . ?
O8 K2 O9 111.2(3) . . ?
O8 K2 O12 98.7(3) . . ?
O8 K2 O10 97.3(3) . . ?
O8 K2 N3 119.9(3) . . ?
O8 K2 N4 61.5(3) . . ?
N3 K2 N4 178.3(3) . . ?
O6 K1 O3 120.4(3) . . ?
O6 K1 N2 60.9(3) . . ?
O6 K1 N1 118.4(3) . . ?
O5 K1 O6 60.0(3) . . ?
O5 K1 O4 138.5(3) . . ?
O5 K1 O3 97.7(3) . . ?
O5 K1 N2 120.1(3) . . ?
O5 K1 N1 59.4(3) . . ?
O1 K1 O6 135.9(3) . . ?
O1 K1 O5 96.1(3) . . ?
O1 K1 O4 119.7(3) . . ?
O1 K1 O3 97.7(3) . . ?
O1 K1 O2 60.7(3) . . ?
O1 K1 N2 120.5(3) . . ?
O1 K1 N1 60.6(3) . . ?
O4 K1 O6 99.5(3) . . ?
O4 K1 O3 59.8(3) . . ?
O4 K1 N2 60.6(3) . . ?
O4 K1 N1 119.0(3) . . ?
O3 K1 N2 119.4(3) . . ?
O3 K1 N1 60.1(3) . . ?
O2 K1 O6 97.2(3) . . ?
O2 K1 O5 119.3(3) . . ?
O2 K1 O4 97.5(3) . . ?
O2 K1 O3 137.5(3) . . ?
O2 K1 N2 60.6(3) . . ?
O2 K1 N1 120.5(3) . . ?
N2 K1 N1 178.9(3) . . ?
C26 O9 K2 113.7(7) . . ?
C26 O9 C27 110.6(12) . . ?
C27 O9 K2 111.2(8) . . ?
C35 O12 K2 115.8(7) . . ?
C34 O12 K2 114.0(6) . . ?
C34 O12 C35 110.6(10) . . ?
C29 O10 K2 120.9(9) . . ?
C29 O10 C28A 116.1(13) . . ?
C28A O10 K2 114.3(9) . . ?
C33 O11 K2 114.5(7) . . ?
C33 O11 C32 111.6(10) . . ?
C32 O11 K2 118.4(8) . . ?
C17 O6 K1 116.9(8) . . ?
C16 O6 K1 112.5(8) . . ?
C16 O6 C17 109.5(11) . . ?
C15 O5 K1 116.3(8) . . ?
C14 O5 K1 118.8(9) . . ?
C14 O5 C15 110.9(11) . . ?
C3 O1 K1 115.1(8) . . ?
C2 O1 K1 118.3(9) . . ?
C2 O1 C3 112.9(12) . . ?
C11 O4 K1 116.4(8) . . ?
C11 O4 C10 112.6(12) . . ?
C10 O4 K1 116.7(7) . . ?
C9 O3 K1 112.2(7) . . ?
C9 O3 C8 109.7(11) . . ?
C8 O3 K1 116.6(8) . . ?
C4 O2 K1 113.2(8) . . ?
C5 O2 K1 116.5(8) . . ?
C5 O2 C4 112.0(12) . . ?
C21 O7 K2 115.3(8) . . ?
C20 O7 K2 118.4(8) . . ?
C20 O7 C21 112.1(11) . . ?
C22 O8 K2 113.2(8) . . ?
C23 O8 K2 118.3(9) . . ?
C23 O8 C22 112.5(12) . . ?
O4 C11 H11A 109.3 . . ?
O4 C11 H11B 109.3 . . ?
O4 C11 C12 111.7(14) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C25 N3 K2 109.9(7) . . ?
C25 N3 C19 108.7(11) . . ?
C25 N3 C31 109.3(11) . . ?
C19 N3 K2 109.4(8) . . ?
C19 N3 C31 110.1(11) . . ?
C31 N3 K2 109.4(8) . . ?
C30 N4 K2 110.6(8) . . ?
C30 N4 C24 108.8(11) . . ?
C30 N4 C36 111.1(11) . . ?
C24 N4 K2 108.2(8) . . ?
C36 N4 K2 109.3(7) . . ?
C36 N4 C24 108.7(11) . . ?
C6 N2 K1 108.6(7) . . ?
C6 N2 C12 109.2(11) . . ?
C12 N2 K1 109.5(8) . . ?
C18 N2 K1 109.6(8) . . ?
C18 N2 C6 109.0(12) . . ?
C18 N2 C12 110.9(12) . . ?
C13 N1 K1 110.3(8) . . ?
C1 N1 K1 108.3(9) . . ?
C1 N1 C13 110.4(13) . . ?
C1 N1 C7 110.2(13) . . ?
C7 N1 K1 109.1(7) . . ?
C7 N1 C13 108.4(12) . . ?
O8 C22 H22A 109.3 . . ?
O8 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 O8 111.8(12) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
O5 C15 H15A 109.7 . . ?
O5 C15 H15B 109.7 . . ?
O5 C15 C16 109.7(11) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C38 N5 C37 119.3(16) . . ?
C39 N5 C37 121.4(16) . . ?
C39 N5 C38 119.1(16) . . ?
N3 C25 H25A 108.9 . . ?
N3 C25 H25B 108.9 . . ?
N3 C25 C26 113.5(11) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
O4 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
O4 C10 C9 109.3(13) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
O12 C35 H35A 109.8 . . ?
O12 C35 H35B 109.8 . . ?
O12 C35 C36 109.3(10) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O7 C21 H21A 109.7 . . ?
O7 C21 H21B 109.7 . . ?
C22 C21 O7 109.8(12) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O3 C9 C10 108.1(12) . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N4 C30 H30A 107.9 . . ?
N4 C30 H30B 107.9 . . ?
N4 C30 C29 117.5(12) . . ?
H30A C30 H30B 107.2 . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
O6 C17 H17A 109.6 . . ?
O6 C17 H17B 109.6 . . ?
O6 C17 C18 110.1(12) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
N4 C24 C23 114.2(10) . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
N1 C13 C14 112.4(11) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O6 C16 C15 109.7(12) . . ?
O6 C16 H16A 109.7 . . ?
O6 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O7 C20 H20A 109.4 . . ?
O7 C20 H20B 109.4 . . ?
O7 C20 C19 111.2(11) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
N4 C36 C35 112.0(12) . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O9 C26 C25 108.2(10) . . ?
O9 C26 H26A 110.1 . . ?
O9 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O1 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
O1 C3 C4 109.6(14) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
C3 C4 O2 110.8(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
O2 C5 C6 108.9(11) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 113.9(12) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
N2 C12 C11 113.6(11) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O5 C14 C13 110.3(12) . . ?
O5 C14 H14A 109.6 . . ?
O5 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O3 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
O3 C8 C7 108.5(12) . . ?
H8A C8 H8B 108.4 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
N3 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
C20 C19 N3 113.9(11) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.7(12) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
O8 C23 C24 110.1(10) . . ?
O8 C23 H23A 109.6 . . ?
O8 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
N1 C7 C8 113.8(13) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O1 C2 C1 111.3(13) . . ?
O1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O9 C27 H27A 107.7 . . ?
O9 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C28A C27 O9 118.4(17) . . ?
C28A C27 H27A 107.7 . . ?
C28A C27 H27B 107.7 . . ?
O10 C29 C30 116.4(16) . . ?
O10 C29 H29A 108.2 . . ?
O10 C29 H29B 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
N2 C18 C17 115.4(11) . . ?
N2 C18 H18A 108.4 . . ?
N2 C18 H18B 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
O12 C34 H34A 110.1 . . ?
O12 C34 H34B 110.1 . . ?
O12 C34 C33 107.8(10) . . ?
H34A C34 H34B 108.5 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
O11 C33 C34 111.2(10) . . ?
O11 C33 H33A 109.4 . . ?
O11 C33 H33B 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N3 C31 H31A 109.2 . . ?
N3 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 N3 112.1(11) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
O11 C32 C31 109.5(12) . . ?
O11 C32 H32A 109.8 . . ?
O11 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C42 N6 C41 119(2) . . ?
C42 N6 C40 112(2) . . ?
C40 N6 C41 128(3) . . ?
N6 C42 O14 122(2) . . ?
N6 C42 H42 119.0 . . ?
O14 C42 H42 119.0 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39 116.5 . . ?
O13 C39 N5 127(2) . . ?
O13 C39 H39 116.5 . . ?
O10 C28A H28A 108.1 . . ?
O10 C28A H28B 108.1 . . ?
C27 C28A O10 116.8(17) . . ?
C27 C28A H28A 108.1 . . ?
C27 C28A H28B 108.1 . . ?
H28A C28A H28B 107.3 . . ?
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
Pb2 Pb6 3.1090(5) . ?
Pb2 Pb7 3.2982(5) 2_656 ?
Pb2 Pb3 3.1745(5) . ?
Pb2 Pb1 3.2233(5) . ?
Pb2 Cu2 2.7751(13) . ?
Pb2 Cu1 2.9316(13) . ?
Pb6 Pb7 3.2995(5) . ?
Pb6 Pb5 3.1642(5) . ?
Pb6 Pb1 3.2287(5) . ?
Pb6 Cu2 2.7729(13) . ?
Pb6 Cu1 2.9285(14) . ?
Pb8 Pb9 3.1042(5) . ?
Pb8 Pb7 3.3127(5) . ?
Pb8 Pb3 3.1552(5) 2_656 ?
Pb8 Pb4 3.2367(5) 2_656 ?
Pb8 Cu2 2.7792(13) . ?
Pb8 Cu1 2.9348(14) 2_656 ?
Pb9 Pb7 3.3250(5) 2_656 ?
Pb9 Pb5 3.1421(5) 2_656 ?
Pb9 Pb4 3.2208(5) 2_656 ?
Pb9 Cu2 2.7868(12) . ?
Pb9 Cu1 2.9271(13) 2_656 ?
Pb7 Pb5 3.6759(5) . ?
Pb7 Pb3 3.6559(5) 2_656 ?
Pb7 Cu2 2.8260(13) 2_656 ?
Pb7 Cu2 2.8377(13) . ?
Pb7 Cu1 3.3493(13) 2_656 ?
Pb7 Cu1 3.3625(13) . ?
Pb5 Pb4 3.1741(5) . ?
Pb5 Pb1 3.1675(6) . ?
Pb5 Cu1 2.9340(13) . ?
Pb3 Pb4 3.1653(5) . ?
Pb3 Pb1 3.1803(6) . ?
Pb3 Cu1 2.9346(14) . ?
Pb4 Pb1 3.2097(6) . ?
Pb4 Cu1 2.9400(12) . ?
Pb1 Cu1 2.9236(13) . ?
Cu2 Cu2 2.561(3) 2_656 ?
Cu2 Cu1 2.5602(16) . ?
Cu2 Cu1 2.5477(18) 2_656 ?
K2 O9 2.863(8) . ?
K2 O12 2.862(8) . ?
K2 O10 2.828(8) . ?
K2 O11 2.806(8) . ?
K2 O7 2.782(8) . ?
K2 O8 2.807(8) . ?
K2 N3 2.916(9) . ?
K2 N4 2.961(10) . ?
K1 O6 2.833(9) . ?
K1 O5 2.823(8) . ?
K1 O1 2.801(9) . ?
K1 O4 2.824(9) . ?
K1 O3 2.879(9) . ?
K1 O2 2.807(8) . ?
K1 N2 3.009(9) . ?
K1 N1 3.028(10) . ?
O9 C26 1.422(15) . ?
O9 C27 1.431(17) . ?
O12 C35 1.447(16) . ?
O12 C34 1.412(15) . ?
O10 C29 1.35(2) . ?
O10 C28A 1.42(2) . ?
O11 C33 1.407(14) . ?
O11 C32 1.419(19) . ?
O6 C17 1.412(19) . ?
O6 C16 1.412(15) . ?
O5 C15 1.397(19) . ?
O5 C14 1.391(17) . ?
O1 C3 1.431(16) . ?
O1 C2 1.411(18) . ?
O4 C11 1.402(19) . ?
O4 C10 1.443(17) . ?
O3 C9 1.439(16) . ?
O3 C8 1.450(16) . ?
O2 C4 1.457(17) . ?
O2 C5 1.429(16) . ?
O7 C21 1.429(17) . ?
O7 C20 1.427(18) . ?
O8 C22 1.435(17) . ?
O8 C23 1.402(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.50(2) . ?
N3 C25 1.477(14) . ?
N3 C19 1.48(2) . ?
N3 C31 1.52(2) . ?
N4 C30 1.455(17) . ?
N4 C24 1.486(19) . ?
N4 C36 1.485(15) . ?
N2 C6 1.465(18) . ?
N2 C12 1.466(18) . ?
N2 C18 1.430(19) . ?
N1 C13 1.47(2) . ?
N1 C1 1.44(2) . ?
N1 C7 1.469(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.43(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.50(2) . ?
N5 C37 1.44(3) . ?
N5 C38 1.42(2) . ?
N5 C39 1.37(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.50(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.47(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.54(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.51(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.51(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.45(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.45(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.49(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.50(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.50(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28A 1.23(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.48(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.48(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N6 C42 1.26(2) . ?
N6 C41 1.48(5) . ?
N6 C40 1.46(5) . ?
O14 C42 1.29(3) . ?
C42 H42 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O13 C39 1.26(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
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
K2 O9 C26 C25 52.3(13) . . . . ?
K2 O9 C27 C28A -42(2) . . . . ?
K2 O12 C35 C36 47.6(12) . . . . ?
K2 O12 C34 C33 -48.6(10) . . . . ?
K2 O10 C29 C30 27(2) . . . . ?
K2 O10 C28A C27 -37(2) . . . . ?
K2 O11 C33 C34 -49.3(12) . . . . ?
K2 O11 C32 C31 45.3(17) . . . . ?
K2 O7 C21 C22 -46.6(12) . . . . ?
K2 O7 C20 C19 41.3(13) . . . . ?
K2 O8 C22 C21 -47.1(14) . . . . ?
K2 O8 C23 C24 45.0(13) . . . . ?
K2 N3 C25 C26 44.8(14) . . . . ?
K2 N3 C19 C20 46.6(13) . . . . ?
K2 N3 C31 C32 48.3(15) . . . . ?
K2 N4 C30 C29 37.7(19) . . . . ?
K2 N4 C24 C23 45.5(12) . . . . ?
K2 N4 C36 C35 49.9(13) . . . . ?
K1 O6 C17 C18 -48.2(16) . . . . ?
K1 O6 C16 C15 53.1(13) . . . . ?
K1 O5 C15 C16 42.5(13) . . . . ?
K1 O5 C14 C13 -51.1(14) . . . . ?
K1 O1 C3 C4 47.1(18) . . . . ?
K1 O1 C2 C1 -45(2) . . . . ?
K1 O4 C11 C12 -50.2(15) . . . . ?
K1 O4 C10 C9 43.8(14) . . . . ?
K1 O3 C9 C10 54.8(14) . . . . ?
K1 O3 C8 C7 -49.6(15) . . . . ?
K1 O2 C4 C3 48.1(16) . . . . ?
K1 O2 C5 C6 -52.7(14) . . . . ?
K1 N2 C6 C5 -43.2(13) . . . . ?
K1 N2 C12 C11 -40.9(17) . . . . ?
K1 N2 C18 C17 -41.2(17) . . . . ?
K1 N1 C13 C14 -41.5(12) . . . . ?
K1 N1 C1 C2 -43.9(19) . . . . ?
K1 N1 C7 C8 -47.2(16) . . . . ?
O9 C27 C28A O10 56(3) . . . . ?
O12 C35 C36 N4 -67.3(14) . . . . ?
O12 C34 C33 O11 66.1(12) . . . . ?
O6 C17 C18 N2 62(2) . . . . ?
O5 C15 C16 O6 -64.7(15) . . . . ?
O1 C3 C4 O2 -63.9(19) . . . . ?
O4 C11 C12 N2 63.1(19) . . . . ?
O4 C10 C9 O3 -66.0(16) . . . . ?
O3 C8 C7 N1 66.8(18) . . . . ?
O2 C5 C6 N2 66.0(16) . . . . ?
O7 C20 C19 N3 -60.2(15) . . . . ?
O8 C22 C21 O7 63.1(14) . . . . ?
C11 O4 C10 C9 -177.7(12) . . . . ?
N3 C25 C26 O9 -67.6(16) . . . . ?
N3 C31 C32 O11 -63.4(19) . . . . ?
N4 C30 C29 O10 -46(3) . . . . ?
N4 C24 C23 O8 -62.6(15) . . . . ?
N1 C13 C14 O5 62.6(15) . . . . ?
N1 C1 C2 O1 62(2) . . . . ?
C22 O8 C23 C24 179.9(11) . . . . ?
C15 O5 C14 C13 170.2(12) . . . . ?
C25 N3 C19 C20 -73.5(14) . . . . ?
C25 N3 C31 C32 168.6(13) . . . . ?
C10 O4 C11 C12 171.2(12) . . . . ?
C35 O12 C34 C33 178.9(9) . . . . ?
C21 O7 C20 C19 179.4(11) . . . . ?
C9 O3 C8 C7 -178.6(13) . . . . ?
C30 N4 C24 C23 165.8(11) . . . . ?
C30 N4 C36 C35 -72.5(14) . . . . ?
C17 O6 C16 C15 -175.1(13) . . . . ?
C24 N4 C30 C29 -81.0(18) . . . . ?
C24 N4 C36 C35 167.8(11) . . . . ?
C13 N1 C1 C2 77.0(18) . . . . ?
C13 N1 C7 C8 -167.4(13) . . . . ?
C16 O6 C17 C18 -177.6(13) . . . . ?
C20 O7 C21 C22 173.9(10) . . . . ?
C36 N4 C30 C29 159.3(16) . . . . ?
C36 N4 C24 C23 -73.0(14) . . . . ?
C26 O9 C27 C28A -169.5(19) . . . . ?
C3 O1 C2 C1 176.0(16) . . . . ?
C4 O2 C5 C6 174.8(12) . . . . ?
C37 N5 C39 O13 -173(2) . . . . ?
C5 O2 C4 C3 -177.8(13) . . . . ?
C6 N2 C12 C11 -159.6(14) . . . . ?
C6 N2 C18 C17 77.5(17) . . . . ?
C12 N2 C6 C5 76.1(14) . . . . ?
C12 N2 C18 C17 -162.2(14) . . . . ?
C14 O5 C15 C16 -177.7(12) . . . . ?
C8 O3 C9 C10 -173.9(12) . . . . ?
C19 N3 C25 C26 164.5(12) . . . . ?
C19 N3 C31 C32 -72.0(16) . . . . ?
C1 N1 C13 C14 -161.2(11) . . . . ?
C1 N1 C7 C8 71.6(17) . . . . ?
C23 O8 C22 C21 175.7(12) . . . . ?
C7 N1 C13 C14 77.9(13) . . . . ?
C7 N1 C1 C2 -163.2(15) . . . . ?
C2 O1 C3 C4 -172.9(15) . . . . ?
C27 O9 C26 C25 178.3(13) . . . . ?
C29 O10 C28A C27 174.6(19) . . . . ?
C18 N2 C6 C5 -162.6(12) . . . . ?
C18 N2 C12 C11 80.1(17) . . . . ?
C34 O12 C35 C36 179.3(10) . . . . ?
C33 O11 C32 C31 -178.6(13) . . . . ?
C31 N3 C25 C26 -75.2(14) . . . . ?
C31 N3 C19 C20 166.8(12) . . . . ?
C32 O11 C33 C34 172.9(12) . . . . ?
C41 N6 C42 O14 6(4) . . . . ?
C40 N6 C42 O14 179(3) . . . . ?
C38 N5 C39 O13 11(4) . . . . ?
C28A O10 C29 C30 173.5(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 168.9 36.2 ?
2 0.463 0.750 0.756 7.2 0.0 ?
3 0.538 0.250 0.244 7.2 0.0 ?
