#------------------------------------------------------------------------------
#$Date: 2020-07-29 01:43:36 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135122.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_4135122
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 Sn18, 4(C18 H36 K N2 O6), 4(C3 H7 N O)'
_chemical_formula_sum            'C84 H172 Cu4 K4 N12 O28 Sn18'
_chemical_formula_weight         4345.31
_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             2019-12-26
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                107.945(2)
_cell_angle_beta                 96.8800(10)
_cell_angle_gamma                112.688(2)
_cell_formula_units_Z            1
_cell_length_a                   15.6801(3)
_cell_length_b                   15.8817(3)
_cell_length_c                   16.6035(3)
_cell_measurement_reflns_used    19694
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1790
_cell_measurement_theta_min      3.2630
_cell_volume                     3492.49(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     21.00  89.00   0.50    0.65    --    0.00  82.00  90.00  136
  2  ω     26.00  87.00   0.50    0.65    --    0.00  57.00-180.00  122
  3  ω    -36.00 -10.00   0.50    0.65    --    0.00  57.00-180.00   52
  4  ω      6.00  60.00   0.50    0.65    --    0.00  77.00 -30.00  108
  5  ω    -42.00  17.00   0.50    0.65    --    0.00  82.00  90.00  118
  6  ω    -49.00  37.00   0.50    0.65    --    0.00 -77.00  30.00  172
  7  ω     22.00  95.00   0.50    2.61    --   98.20 -61.00 120.00  146
  8  ω     86.00 112.00   0.50    2.61    --   98.20 -82.00 120.00   52
  9  ω     31.00 105.00   0.50    2.61    --   98.20  15.00  60.00  148
 10  ω     44.00 186.00   0.50    2.61    --   98.20  30.00-120.00  284
 11  ω      9.00 140.00   0.50    2.61    --   98.20 -82.00  30.00  262
 12  ω     10.00 134.00   0.50    2.61    --   98.20 -61.00-150.00  248
 13  ω     11.00 123.00   0.50    2.61    --   98.20 -61.00  30.00  224
 14  ω     14.00 139.00   0.50    2.61    --   98.20 -82.00-150.00  250
 15  ω     33.00  58.00   0.50    2.61    --   98.20 -82.00 120.00   50
 16  ω     57.00 138.00   0.50    2.61    --   98.20  82.00   0.00  162
 17  ω     84.00 162.00   0.50    2.61    --   98.20  45.00 -90.00  156
 18  ω     34.00  60.00   0.50    2.61    --   98.20 -45.00 -60.00   52
 19  ω     84.00 111.00   0.50    2.61    --   98.20 -82.00 -30.00   54
 20  ω    101.00 178.00   0.50    2.61    --   98.20  45.00 -60.00  154
 21  ω     73.00  98.00   0.50    2.61    --   98.20 -82.00-120.00   50
 22  ω     75.00 103.00   0.50    2.61    --   98.20 -82.00 150.00   56
 23  ω     88.00 120.00   0.50    2.61    --   98.20 -82.00 -90.00   64
 24  ω     69.00  94.00   0.50    2.61    --   98.20 -82.00   0.00   50
 25  ω     81.00 106.00   0.50    2.61    --   98.20 -82.00  60.00   50
 26  ω    136.00 179.00   0.50    2.61    --   98.20  15.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151194000
_diffrn_orient_matrix_UB_12      0.0957915000
_diffrn_orient_matrix_UB_13      0.0737073000
_diffrn_orient_matrix_UB_21      0.0744725000
_diffrn_orient_matrix_UB_22      -0.0096152000
_diffrn_orient_matrix_UB_23      0.0613619000
_diffrn_orient_matrix_UB_31      0.0804386000
_diffrn_orient_matrix_UB_32      0.0610776000
_diffrn_orient_matrix_UB_33      -0.0327607000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_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       -20
_diffrn_reflns_number            38396
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.669
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    27.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic grayish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0466
_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/[σ²(Fo²)+(0.0790P)²+5.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11670
_reflns_number_total             13636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04815_si_002.cif
_cod_data_source_block           ql
_cod_original_cell_volume        3492.49(13)
_cod_database_code               4135122
_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   0.078
_shelx_estimated_absorpt_t_min   0.051
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C9-C10
 1.5 with sigma of 0.02
3. Others
 Sof(H7bc)=Sof(H7bd)=Sof(H10c)=Sof(H10d)=Sof(C9A)=Sof(H9Ab)=Sof(H9Aa)=Sof(C8A)=
 Sof(H8Aa)=Sof(H8Ab)=1-FVAR(1)
 Sof(H7aa)=Sof(H7ab)=Sof(H10a)=Sof(H10b)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(C9)=
 Sof(H9a)=Sof(H9b)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C22(H22a,H22b), C34(H34a,H34b), C33(H33a,H33b), C35(H35a,
 H35b), C36(H36a,H36b), C21(H21a,H21b), C20(H20a,H20b), C14(H14a,H14b),
 C28(H28a,H28b), C30(H30a,H30b), C5(H5a,H5b), C13(H13a,H13b), C6(H6a,H6b),
 C12(H12a,H12b), C19(H19a,H19b), C17(H17a,H17b), C25(H25a,H25b), C24(H24a,H24b),
  C3(H3a,H3b), C16(H16a,H16b), C4(H4a,H4b), C29(H29a,H29b), C18(H18a,H18b),
 C23(H23a,H23b), C26(H26a,H26b), C15(H15a,H15b), C11(H11a,H11b), C31(H31a,H31b),
  C2(H2a,H2b), C1(H1a,H1b), C7(H7aa,H7ab), C7(H7bc,H7bd), C27(H27a,H27b),
 C10(H10a,H10b), C10(H10c,H10d), C8(H8a,H8b), C9(H9a,H9b), C9A(H9Ab,H9Aa),
 C8A(H8Aa,H8Ab)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C42(H42)
4.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C37(H37a,H37b,H37c), C40(H40a,H40b,H40c), C41(H41a,H41b,
 H41c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.470
_oxdiff_exptl_absorpt_empirical_full_min 0.629
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
Sn4 Sn -0.03233(3) 0.62535(3) 0.87239(3) 0.03065(10) Uani 1 1 d . . . . .
Sn3 Sn -0.21105(3) 0.46021(3) 0.86942(3) 0.03097(11) Uani 1 1 d . . . . .
Sn9 Sn 0.04327(3) 0.73411(3) 1.12820(3) 0.03164(11) Uani 1 1 d . . . . .
Sn8 Sn -0.13608(3) 0.56997(3) 1.12717(3) 0.03129(11) Uani 1 1 d . . . . .
Sn6 Sn -0.03158(3) 0.30925(3) 0.70278(3) 0.03372(11) Uani 1 1 d . . . . .
Sn7 Sn -0.14477(3) 0.36708(3) 0.99932(3) 0.03373(11) Uani 1 1 d . . . . .
Sn5 Sn 0.07745(3) 0.53440(3) 0.76517(3) 0.03411(11) Uani 1 1 d . . . . .
Sn1 Sn -0.14094(3) 0.43604(3) 0.70079(3) 0.03369(11) Uani 1 1 d . . . . .
Sn2 Sn -0.21500(3) 0.26484(3) 0.76231(3) 0.03524(11) Uani 1 1 d . . . . .
Cu1 Cu -0.04155(6) 0.43927(6) 0.85704(5) 0.02560(18) Uani 1 1 d . . . . .
Cu2 Cu -0.04654(6) 0.55333(6) 0.99952(5) 0.02741(18) Uani 1 1 d . . . . .
K1 K 0.36069(9) 1.13903(10) 1.99268(9) 0.0322(3) Uani 1 1 d . . . . .
K2 K 0.32244(10) 1.26740(10) 1.47880(8) 0.0329(3) Uani 1 1 d . . . . .
O11 O 0.2101(4) 1.3715(4) 1.4792(4) 0.0490(12) Uani 1 1 d . . . . .
O12 O 0.2693(4) 1.3421(4) 1.6321(3) 0.0468(12) Uani 1 1 d . . . . .
O7 O 0.1898(4) 1.0860(4) 1.3437(3) 0.0455(12) Uani 1 1 d . . . . .
O8 O 0.3010(4) 1.0897(4) 1.4938(4) 0.0497(12) Uani 1 1 d . . . . .
O10 O 0.5272(4) 1.3728(4) 1.5502(4) 0.0499(13) Uani 1 1 d . . . . .
O5 O 0.4702(3) 1.1787(4) 1.8703(3) 0.0482(12) Uani 1 1 d . . . . .
O2 O 0.1741(4) 1.1152(5) 1.9527(4) 0.0580(15) Uani 1 1 d . . . . .
O4 O 0.3367(4) 1.0530(4) 2.1231(4) 0.0534(13) Uani 1 1 d . . . . .
O6 O 0.3450(5) 0.9827(4) 1.8452(4) 0.0628(17) Uani 1 1 d . . . . .
O9 O 0.4406(4) 1.3378(4) 1.3759(3) 0.0513(13) Uani 1 1 d . . . . .
O1 O 0.3270(5) 1.3056(4) 2.0368(4) 0.0630(16) Uani 1 1 d . . . . .
N4 N 0.4137(5) 1.2722(5) 1.6520(4) 0.0512(16) Uani 1 1 d . . . . .
N3 N 0.2331(5) 1.2669(5) 1.3086(4) 0.0505(15) Uani 1 1 d . . . . .
O3 O 0.5151(4) 1.2107(5) 2.1416(4) 0.0677(17) Uani 1 1 d . . . . .
N1 N 0.5259(5) 1.3385(5) 2.0443(4) 0.061(2) Uani 1 1 d . . . . .
C32 C 0.1471(8) 1.3447(9) 1.3966(7) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.120748 1.391612 1.401493 0.085 Uiso 1 1 calc R U . . .
H32B H 0.094163 1.279655 1.380221 0.085 Uiso 1 1 calc R U . . .
N2 N 0.2041(6) 0.9412(5) 1.9441(4) 0.061(2) Uani 1 1 d . . . . .
C22 C 0.2180(7) 1.0050(6) 1.4366(7) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.162081 1.005491 1.455747 0.079 Uiso 1 1 calc R U . . .
H22B H 0.222688 0.946049 1.437371 0.079 Uiso 1 1 calc R U . . .
C34 C 0.2306(6) 1.4100(6) 1.6315(6) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.282221 1.474223 1.642499 0.066 Uiso 1 1 calc R U . . .
H34B H 0.198690 1.417812 1.677902 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1611(6) 1.3734(7) 1.5454(6) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.111686 1.307344 1.532372 0.071 Uiso 1 1 calc R U . . .
H33B H 0.130564 1.416395 1.547260 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3310(6) 1.3719(7) 1.7140(5) 0.062(2) Uani 1 1 d . . . . .
H35A H 0.298691 1.383590 1.759476 0.074 Uiso 1 1 calc R U . . .
H35B H 0.387119 1.433225 1.725891 0.074 Uiso 1 1 calc R U . . .
N6 N -0.1749(6) 1.2998(8) 1.4245(5) 0.075(2) Uani 1 1 d . . . . .
C36 C 0.3615(7) 1.2938(7) 1.7153(5) 0.064(2) Uani 1 1 d . . . . .
H36A H 0.401520 1.314672 1.773764 0.077 Uiso 1 1 calc R U . . .
H36B H 0.304746 1.233405 1.704401 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2077(8) 1.0036(6) 1.3457(6) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.265914 1.008942 1.328447 0.078 Uiso 1 1 calc R U . . .
H21B H 0.154754 0.941828 1.304621 0.078 Uiso 1 1 calc R U . . .
N5 N -0.0894(7) 0.9350(8) 1.3313(6) 0.083(3) Uani 1 1 d . . . . .
C20 C 0.1714(7) 1.0846(6) 1.2569(5) 0.061(2) Uani 1 1 d . . . . .
H20A H 0.117127 1.022554 1.218074 0.073 Uiso 1 1 calc R U . . .
H20B H 0.226975 1.089985 1.234691 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5618(7) 1.2648(9) 1.9050(7) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.584399 1.280576 1.857176 0.096 Uiso 1 1 calc R U . . .
H14B H 0.608302 1.251611 1.936381 0.096 Uiso 1 1 calc R U . . .
C28 C 0.5763(6) 1.3688(7) 1.4834(6) 0.061(2) Uani 1 1 d . . . . .
H28A H 0.565884 1.301344 1.452947 0.073 Uiso 1 1 calc R U . . .
H28B H 0.644706 1.410139 1.509659 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5131(6) 1.3506(7) 1.6852(6) 0.061(2) Uani 1 1 d . . . . .
H30A H 0.546101 1.343286 1.733916 0.073 Uiso 1 1 calc R U . . .
H30B H 0.511929 1.414105 1.707837 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0978(6) 1.0227(10) 1.9478(8) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.036356 1.013320 1.916597 0.098 Uiso 1 1 calc R U . . .
H5B H 0.095062 1.026108 2.006738 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5528(8) 1.3496(8) 1.9654(6) 0.084(4) Uani 1 1 d . . . . .
H13A H 0.613746 1.408168 1.983599 0.101 Uiso 1 1 calc R U . . .
H13B H 0.505199 1.360780 1.933162 0.101 Uiso 1 1 calc R U . . .
C6 C 0.1159(7) 0.9377(9) 1.9016(7) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.062500 0.877245 1.896271 0.096 Uiso 1 1 calc R U . . .
H6B H 0.117492 0.934748 1.842613 0.096 Uiso 1 1 calc R U . . .
C12 C 0.1955(7) 0.9208(6) 2.0243(5) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.161328 0.954409 2.054155 0.076 Uiso 1 1 calc R U . . .
H12B H 0.156222 0.850310 2.006607 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1505(6) 1.1679(7) 1.2587(6) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.097489 1.163800 1.284513 0.073 Uiso 1 1 calc R U . . .
H19B H 0.130093 1.161456 1.198645 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2606(11) 0.8959(7) 1.8105(7) 0.091(4) Uani 1 1 d . . . . .
H17A H 0.271382 0.843509 1.771693 0.109 Uiso 1 1 calc R U . . .
H17B H 0.212344 0.904552 1.776195 0.109 Uiso 1 1 calc R U . . .
C25 C 0.3047(7) 1.2876(7) 1.2577(5) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.282250 1.307150 1.212732 0.069 Uiso 1 1 calc R U . . .
H25B H 0.310012 1.227463 1.228278 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4132(8) 1.1757(8) 1.6363(7) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.428582 1.170827 1.692544 0.086 Uiso 1 1 calc R U . . .
H24B H 0.463210 1.172382 1.608153 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2354(10) 1.2869(10) 1.9914(7) 0.089(4) Uani 1 1 d . . . . .
H3A H 0.233836 1.277490 1.930569 0.107 Uiso 1 1 calc R U . . .
H3B H 0.223885 1.343801 2.017521 0.107 Uiso 1 1 calc R U . . .
C16 C 0.3818(9) 1.0107(7) 1.7779(6) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.338761 1.028214 1.747338 0.081 Uiso 1 1 calc R U . . .
H16B H 0.385499 0.955272 1.735507 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1585(9) 1.1982(11) 1.9943(7) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.159387 1.206837 2.054893 0.105 Uiso 1 1 calc R U . . .
H4B H 0.096325 1.188263 1.964259 0.105 Uiso 1 1 calc R U . . .
C29 C 0.5689(6) 1.3514(7) 1.6192(6) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.634954 1.401254 1.647331 0.074 Uiso 1 1 calc R U . . .
H29B H 0.568822 1.287557 1.594193 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2246(11) 0.8669(7) 1.8839(7) 0.092(4) Uani 1 1 d . . . . .
H18A H 0.166617 0.804559 1.857940 0.111 Uiso 1 1 calc R U . . .
H18B H 0.272625 0.856914 1.916990 0.111 Uiso 1 1 calc R U . . .
O14 O -0.3212(9) 1.2603(9) 1.3606(8) 0.126(3) Uiso 1 1 d . . . . .
C23 C 0.3192(7) 1.0886(7) 1.5801(6) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.321814 1.027521 1.576514 0.078 Uiso 1 1 calc R U . . .
H23B H 0.267738 1.092156 1.605925 0.078 Uiso 1 1 calc R U . . .
C26 C 0.4020(7) 1.3674(8) 1.3139(6) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.444649 1.381654 1.277056 0.081 Uiso 1 1 calc R U . . .
H26B H 0.396992 1.427357 1.344772 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4781(7) 1.0956(8) 1.8163(6) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.520111 1.080294 1.850799 0.076 Uiso 1 1 calc R U . . .
H15B H 0.505426 1.109631 1.769819 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2839(8) 0.9493(6) 2.0866(6) 0.067(3) Uani 1 1 d . . . . .
H11A H 0.269749 0.925349 2.132966 0.080 Uiso 1 1 calc R U . . .
H11B H 0.321461 0.919868 2.057401 0.080 Uiso 1 1 calc R U . . .
C31 C 0.1993(8) 1.3435(8) 1.3270(7) 0.071(3) Uani 1 1 d . . . . .
H31A H 0.157054 1.332674 1.273294 0.085 Uiso 1 1 calc R U . . .
H31B H 0.254097 1.407773 1.345423 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3972(11) 1.3951(7) 2.0401(7) 0.087(4) Uani 1 1 d . . . . .
H2A H 0.383445 1.449106 2.070678 0.105 Uiso 1 1 calc R U . . .
H2B H 0.396833 1.392416 1.980870 0.105 Uiso 1 1 calc R U . . .
C1 C 0.4931(9) 1.4122(6) 2.0870(6) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.540141 1.476966 2.093387 0.091 Uiso 1 1 calc R U . . .
H1B H 0.491491 1.413690 2.145573 0.091 Uiso 1 1 calc R U . . .
O13 O -0.0732(10) 1.0864(10) 1.3274(10) 0.155(5) Uani 1 1 d . . . . .
C7 C 0.6080(7) 1.3473(8) 2.1048(6) 0.074(3) Uani 1 1 d . . . . .
H7AA H 0.652819 1.416923 2.134482 0.089 Uiso 0.598(19) 1 calc R U P A 1
H7AB H 0.640288 1.314878 2.070221 0.089 Uiso 0.598(19) 1 calc R U P A 1
H7BC H 0.664771 1.370033 2.084251 0.089 Uiso 0.402(19) 1 calc R U P A 2
H7BD H 0.620168 1.395912 2.162711 0.089 Uiso 0.402(19) 1 calc R U P A 2
C39 C -0.0667(11) 1.0332(11) 1.3676(10) 0.101(4) Uani 1 1 d . . . . .
H39 H -0.043933 1.063811 1.428593 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5398(6) 1.4039(8) 1.4201(6) 0.072(3) Uani 1 1 d . . . . .
H27A H 0.546920 1.469913 1.451106 0.086 Uiso 1 1 calc R U . . .
H27B H 0.576842 1.406778 1.377330 0.086 Uiso 1 1 calc R U . . .
C38 C -0.0769(12) 0.8869(12) 1.3973(11) 0.116(5) Uiso 1 1 d . . . . .
H38A H -0.053601 0.935869 1.456241 0.173 Uiso 1 1 calc R U . . .
H38B H -0.031680 0.860793 1.385916 0.173 Uiso 1 1 calc R U . . .
H38C H -0.137668 0.834360 1.390638 0.173 Uiso 1 1 calc R U . . .
C10 C 0.4256(9) 1.0826(11) 2.1815(8) 0.099(4) Uani 1 1 d D . . . .
H10A H 0.412384 1.067901 2.232440 0.119 Uiso 0.598(19) 1 calc R U P A 1
H10B H 0.454051 1.041338 2.152695 0.119 Uiso 0.598(19) 1 calc R U P A 1
H10C H 0.426971 1.024228 2.187326 0.119 Uiso 0.402(19) 1 calc R U P A 2
H10D H 0.428457 1.125601 2.238836 0.119 Uiso 0.402(19) 1 calc R U P A 2
C42 C -0.2337(8) 1.3227(9) 1.3899(7) 0.074(3) Uani 1 1 d . . . . .
H42 H -0.213402 1.384271 1.386008 0.089 Uiso 1 1 calc R U . . .
C37 C -0.1145(15) 0.8829(13) 1.2406(10) 0.130(6) Uani 1 1 d . . . . .
H37A H -0.133083 0.918791 1.210700 0.195 Uiso 1 1 calc R U . . .
H37B H -0.167309 0.818891 1.224622 0.195 Uiso 1 1 calc R U . . .
H37C H -0.060578 0.875295 1.223944 0.195 Uiso 1 1 calc R U . . .
C8 C 0.5860(9) 1.3051(12) 2.1739(9) 0.054(4) Uani 0.598(19) 1 d . . P A 1
H8A H 0.643975 1.306837 2.204080 0.065 Uiso 0.598(19) 1 calc R U P A 1
H8B H 0.567541 1.346877 2.216986 0.065 Uiso 0.598(19) 1 calc R U P A 1
C9 C 0.4947(11) 1.1811(11) 2.2118(10) 0.058(4) Uani 0.598(19) 1 d D . P A 1
H9A H 0.553255 1.189005 2.247343 0.070 Uiso 0.598(19) 1 calc R U P A 1
H9B H 0.471881 1.223337 2.248787 0.070 Uiso 0.598(19) 1 calc R U P A 1
C40 C -0.2090(14) 1.2074(14) 1.4453(12) 0.135(6) Uiso 1 1 d . . . . .
H40A H -0.211362 1.224691 1.505435 0.202 Uiso 1 1 calc R U . . .
H40B H -0.165293 1.178816 1.436360 0.202 Uiso 1 1 calc R U . . .
H40C H -0.271926 1.160444 1.407239 0.202 Uiso 1 1 calc R U . . .
C41 C -0.0866(18) 1.3448(19) 1.4436(16) 0.192(10) Uiso 1 1 d . . . . .
H41A H -0.059115 1.337931 1.494644 0.288 Uiso 1 1 calc R U . . .
H41B H -0.067734 1.413631 1.455929 0.288 Uiso 1 1 calc R U . . .
H41C H -0.064257 1.318038 1.395238 0.288 Uiso 1 1 calc R U . . .
C9A C 0.5104(13) 1.1330(15) 2.1579(14) 0.052(7) Uani 0.402(19) 1 d . . P A 2
H9AB H 0.566138 1.154357 2.205367 0.063 Uiso 0.402(19) 1 calc R U P A 2
H9AA H 0.513993 1.086455 2.106121 0.063 Uiso 0.402(19) 1 calc R U P A 2
C8A C 0.592(2) 1.267(2) 2.1099(19) 0.072(8) Uiso 0.402(19) 1 d . . P A 2
H8AA H 0.651438 1.277164 2.146141 0.086 Uiso 0.402(19) 1 calc R U P A 2
H8AB H 0.583995 1.222507 2.051168 0.086 Uiso 0.402(19) 1 calc R U P A 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'
Sn Sn 0.0259 5.4591 '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
Sn3 Sn4 Sn7 106.898(16) . 2_567 ?
Sn3 Sn4 Sn5 107.991(16) . . ?
Sn3 Sn4 Sn1 60.990(13) . . ?
Sn5 Sn4 Sn7 69.487(14) . 2_567 ?
Sn5 Sn4 Sn1 59.296(13) . . ?
Sn1 Sn4 Sn7 115.983(16) . 2_567 ?
Cu1 Sn4 Sn3 57.991(19) . . ?
Cu1 Sn4 Sn7 64.45(2) . 2_567 ?
Cu1 Sn4 Sn5 57.449(19) . . ?
Cu1 Sn4 Sn1 56.83(2) . . ?
Cu2 Sn4 Sn3 56.35(2) . . ?
Cu2 Sn4 Sn7 54.79(2) . 2_567 ?
Cu2 Sn4 Sn5 104.32(2) . . ?
Cu2 Sn4 Sn1 103.14(2) . . ?
Cu2 Sn4 Cu1 54.49(2) . . ?
Sn4 Sn3 Sn7 106.532(15) . . ?
Sn4 Sn3 Sn1 61.372(13) . . ?
Sn4 Sn3 Sn2 108.621(16) . . ?
Sn1 Sn3 Sn7 116.609(16) . . ?
Sn2 Sn3 Sn7 69.900(14) . . ?
Sn2 Sn3 Sn1 59.770(14) . . ?
Cu1 Sn3 Sn4 58.16(2) . . ?
Cu1 Sn3 Sn7 64.65(2) . . ?
Cu1 Sn3 Sn1 57.01(2) . . ?
Cu1 Sn3 Sn2 57.65(2) . . ?
Cu2 Sn3 Sn4 56.09(2) . . ?
Cu2 Sn3 Sn7 54.35(2) . . ?
Cu2 Sn3 Sn1 103.25(2) . . ?
Cu2 Sn3 Sn2 104.34(2) . . ?
Cu2 Sn3 Cu1 54.47(2) . . ?
Sn8 Sn9 Sn6 60.873(14) . 2_567 ?
Sn8 Sn9 Sn7 106.985(16) . 2_567 ?
Sn8 Sn9 Sn2 108.066(17) . 2_567 ?
Sn6 Sn9 Sn7 116.665(17) 2_567 2_567 ?
Sn2 Sn9 Sn6 59.389(14) 2_567 2_567 ?
Sn2 Sn9 Sn7 70.213(14) 2_567 2_567 ?
Cu1 Sn9 Sn8 57.992(19) 2_567 . ?
Cu1 Sn9 Sn6 56.526(19) 2_567 2_567 ?
Cu1 Sn9 Sn7 65.176(19) 2_567 2_567 ?
Cu1 Sn9 Sn2 57.41(2) 2_567 2_567 ?
Cu2 Sn9 Sn8 55.98(2) . . ?
Cu2 Sn9 Sn6 103.11(2) . 2_567 ?
Cu2 Sn9 Sn7 55.16(2) . 2_567 ?
Cu2 Sn9 Sn2 105.01(2) . 2_567 ?
Cu2 Sn9 Cu1 55.11(3) . 2_567 ?
Sn9 Sn8 Sn6 61.110(14) . 2_567 ?
Sn9 Sn8 Sn7 106.598(15) . . ?
Sn9 Sn8 Sn5 108.130(16) . 2_567 ?
Sn6 Sn8 Sn7 116.297(16) 2_567 . ?
Sn5 Sn8 Sn6 59.591(14) 2_567 2_567 ?
Sn5 Sn8 Sn7 69.578(14) 2_567 . ?
Cu1 Sn8 Sn9 57.94(2) 2_567 . ?
Cu1 Sn8 Sn6 56.598(19) 2_567 2_567 ?
Cu1 Sn8 Sn7 64.783(19) 2_567 . ?
Cu1 Sn8 Sn5 57.25(2) 2_567 2_567 ?
Cu2 Sn8 Sn9 55.89(2) . . ?
Cu2 Sn8 Sn6 103.22(2) . 2_567 ?
Cu2 Sn8 Sn7 54.96(2) . . ?
Cu2 Sn8 Sn5 104.61(2) . 2_567 ?
Cu2 Sn8 Cu1 55.06(3) . 2_567 ?
Sn9 Sn6 Sn1 105.950(15) 2_567 . ?
Sn8 Sn6 Sn9 58.016(13) 2_567 2_567 ?
Sn8 Sn6 Sn1 106.009(16) 2_567 . ?
Sn5 Sn6 Sn9 105.830(16) . 2_567 ?
Sn5 Sn6 Sn8 59.779(14) . 2_567 ?
Sn5 Sn6 Sn1 59.137(14) . . ?
Sn2 Sn6 Sn9 59.586(14) . 2_567 ?
Sn2 Sn6 Sn8 105.946(16) . 2_567 ?
Sn2 Sn6 Sn5 106.786(16) . . ?
Sn2 Sn6 Sn1 59.486(14) . . ?
Cu1 Sn6 Sn9 56.90(2) . 2_567 ?
Cu1 Sn6 Sn8 57.021(19) . 2_567 ?
Cu1 Sn6 Sn5 57.44(2) . . ?
Cu1 Sn6 Sn1 56.91(2) . . ?
Cu1 Sn6 Sn2 57.60(2) . . ?
Sn4 Sn7 Sn3 146.557(17) 2_567 . ?
Sn9 Sn7 Sn4 74.340(13) 2_567 2_567 ?
Sn9 Sn7 Sn3 95.362(15) 2_567 . ?
Sn9 Sn7 Sn8 146.416(17) 2_567 . ?
Sn8 Sn7 Sn4 96.122(15) . 2_567 ?
Sn8 Sn7 Sn3 74.776(14) . . ?
Cu2 Sn7 Sn4 96.03(2) . 2_567 ?
Cu2 Sn7 Sn4 52.56(2) 2_567 2_567 ?
Cu2 Sn7 Sn3 52.58(2) . . ?
Cu2 Sn7 Sn3 95.67(2) 2_567 . ?
Cu2 Sn7 Sn9 95.51(2) . 2_567 ?
Cu2 Sn7 Sn9 52.66(2) 2_567 2_567 ?
Cu2 Sn7 Sn8 95.70(2) 2_567 . ?
Cu2 Sn7 Sn8 52.773(19) . . ?
Cu2 Sn7 Cu2 56.90(3) . 2_567 ?
Sn4 Sn5 Sn8 103.123(16) . 2_567 ?
Sn4 Sn5 Sn6 108.216(16) . . ?
Sn6 Sn5 Sn8 60.631(14) . 2_567 ?
Sn1 Sn5 Sn4 61.360(13) . . ?
Sn1 Sn5 Sn8 108.349(17) . 2_567 ?
Sn1 Sn5 Sn6 61.300(14) . . ?
Cu1 Sn5 Sn4 57.442(19) . . ?
Cu1 Sn5 Sn8 57.203(19) . 2_567 ?
Cu1 Sn5 Sn6 56.971(19) . . ?
Cu1 Sn5 Sn1 57.59(2) . . ?
Sn4 Sn1 Sn6 105.344(16) . . ?
Sn3 Sn1 Sn4 57.638(13) . . ?
Sn3 Sn1 Sn6 105.099(16) . . ?
Sn5 Sn1 Sn4 59.344(13) . . ?
Sn5 Sn1 Sn3 105.357(16) . . ?
Sn5 Sn1 Sn6 59.563(14) . . ?
Sn5 Sn1 Sn2 106.908(17) . . ?
Sn2 Sn1 Sn4 105.134(16) . . ?
Sn2 Sn1 Sn3 59.120(14) . . ?
Sn2 Sn1 Sn6 59.213(14) . . ?
Cu1 Sn1 Sn4 56.651(19) . . ?
Cu1 Sn1 Sn3 56.674(19) . . ?
Cu1 Sn1 Sn6 56.287(19) . . ?
Cu1 Sn1 Sn5 57.41(2) . . ?
Cu1 Sn1 Sn2 57.30(2) . . ?
Sn3 Sn2 Sn9 103.121(16) . 2_567 ?
Sn3 Sn2 Sn6 108.239(17) . . ?
Sn3 Sn2 Sn1 61.110(14) . . ?
Sn9 Sn2 Sn1 108.465(17) 2_567 . ?
Sn6 Sn2 Sn9 61.026(14) . 2_567 ?
Sn6 Sn2 Sn1 61.302(14) . . ?
Cu1 Sn2 Sn3 57.450(19) . . ?
Cu1 Sn2 Sn9 57.29(2) . 2_567 ?
Cu1 Sn2 Sn6 57.096(19) . . ?
Cu1 Sn2 Sn1 57.45(2) . . ?
Sn4 Cu1 Sn5 65.11(2) . . ?
Sn4 Cu1 Sn1 66.52(2) . . ?
Sn4 Cu1 Sn2 119.64(3) . . ?
Sn3 Cu1 Sn4 63.85(2) . . ?
Sn3 Cu1 Sn9 115.05(3) . 2_567 ?
Sn3 Cu1 Sn8 171.32(3) . 2_567 ?
Sn3 Cu1 Sn5 119.42(3) . . ?
Sn3 Cu1 Sn1 66.32(2) . . ?
Sn3 Cu1 Sn2 64.90(2) . . ?
Sn9 Cu1 Sn4 170.71(3) 2_567 . ?
Sn9 Cu1 Sn8 64.07(2) 2_567 2_567 ?
Sn9 Cu1 Sn5 120.41(3) 2_567 . ?
Sn9 Cu1 Sn1 122.13(3) 2_567 . ?
Sn9 Cu1 Sn2 65.30(2) 2_567 . ?
Sn8 Cu1 Sn4 115.48(3) 2_567 . ?
Sn8 Cu1 Sn5 65.55(2) 2_567 . ?
Sn8 Cu1 Sn1 121.91(3) 2_567 . ?
Sn8 Cu1 Sn2 119.90(3) 2_567 . ?
Sn6 Cu1 Sn4 122.30(3) . . ?
Sn6 Cu1 Sn3 121.77(3) . . ?
Sn6 Cu1 Sn9 66.57(2) . 2_567 ?
Sn6 Cu1 Sn8 66.38(2) . 2_567 ?
Sn6 Cu1 Sn5 65.59(2) . . ?
Sn6 Cu1 Sn1 66.80(2) . . ?
Sn6 Cu1 Sn2 65.31(2) . . ?
Sn5 Cu1 Sn1 65.00(2) . . ?
Sn5 Cu1 Sn2 119.89(3) . . ?
Sn2 Cu1 Sn1 65.25(2) . . ?
Cu2 Cu1 Sn4 111.85(3) 2_567 . ?
Cu2 Cu1 Sn4 59.84(3) . . ?
Cu2 Cu1 Sn3 60.11(3) . . ?
Cu2 Cu1 Sn3 112.22(3) 2_567 . ?
Cu2 Cu1 Sn9 111.22(4) . 2_567 ?
Cu2 Cu1 Sn9 59.44(3) 2_567 2_567 ?
Cu2 Cu1 Sn8 111.64(4) . 2_567 ?
Cu2 Cu1 Sn8 59.49(3) 2_567 2_567 ?
Cu2 Cu1 Sn6 177.44(4) . . ?
Cu2 Cu1 Sn6 115.09(3) 2_567 . ?
Cu2 Cu1 Sn5 115.42(4) 2_567 . ?
Cu2 Cu1 Sn5 115.37(4) . . ?
Cu2 Cu1 Sn1 115.75(4) . . ?
Cu2 Cu1 Sn1 178.10(4) 2_567 . ?
Cu2 Cu1 Sn2 115.43(4) 2_567 . ?
Cu2 Cu1 Sn2 115.26(4) . . ?
Cu2 Cu1 Cu2 62.36(4) . 2_567 ?
Sn4 Cu2 Sn3 67.56(2) . . ?
Sn4 Cu2 Sn7 133.50(3) . . ?
Sn4 Cu2 Sn7 72.65(2) . 2_567 ?
Sn3 Cu2 Sn7 132.66(3) . 2_567 ?
Sn3 Cu2 Sn7 73.07(2) . . ?
Sn9 Cu2 Sn4 92.92(3) . . ?
Sn9 Cu2 Sn3 133.04(3) . . ?
Sn9 Cu2 Sn8 68.13(2) . . ?
Sn9 Cu2 Sn7 72.18(2) . 2_567 ?
Sn9 Cu2 Sn7 132.75(3) . . ?
Sn8 Cu2 Sn4 132.59(3) . . ?
Sn8 Cu2 Sn3 93.59(3) . . ?
Sn8 Cu2 Sn7 132.88(3) . 2_567 ?
Sn8 Cu2 Sn7 72.27(2) . . ?
Sn7 Cu2 Sn7 123.10(3) . 2_567 ?
Cu1 Cu2 Sn4 65.68(3) . . ?
Cu1 Cu2 Sn4 146.00(4) 2_567 . ?
Cu1 Cu2 Sn3 65.42(3) . . ?
Cu1 Cu2 Sn3 146.31(4) 2_567 . ?
Cu1 Cu2 Sn9 145.53(4) . . ?
Cu1 Cu2 Sn9 65.45(3) 2_567 . ?
Cu1 Cu2 Sn8 146.19(4) . . ?
Cu1 Cu2 Sn8 65.45(3) 2_567 . ?
Cu1 Cu2 Sn7 75.60(3) . 2_567 ?
Cu1 Cu2 Sn7 76.19(3) . . ?
Cu1 Cu2 Sn7 75.71(3) 2_567 2_567 ?
Cu1 Cu2 Sn7 75.40(3) 2_567 . ?
Cu1 Cu2 Cu1 117.64(4) . 2_567 ?
Cu1 Cu2 Cu2 59.23(3) . 2_567 ?
Cu1 Cu2 Cu2 58.42(4) 2_567 2_567 ?
Cu2 Cu2 Sn4 114.08(5) 2_567 . ?
Cu2 Cu2 Sn3 114.02(5) 2_567 . ?
Cu2 Cu2 Sn9 112.94(5) 2_567 . ?
Cu2 Cu2 Sn8 113.33(5) 2_567 . ?
Cu2 Cu2 Sn7 61.70(3) 2_567 . ?
Cu2 Cu2 Sn7 61.40(3) 2_567 2_567 ?
O5 K1 O4 144.17(17) . . ?
O5 K1 N1 60.40(19) . . ?
O5 K1 N2 119.35(19) . . ?
O5 K1 C9A 105.8(4) . . ?
O5 K1 C8A 73.7(5) . . ?
O2 K1 O5 117.18(16) . . ?
O2 K1 O4 95.14(18) . . ?
O2 K1 O6 99.1(2) . . ?
O2 K1 O1 60.5(2) . . ?
O2 K1 O3 139.37(19) . . ?
O2 K1 N1 120.0(2) . . ?
O2 K1 N2 62.1(2) . . ?
O2 K1 C9A 137.0(4) . . ?
O2 K1 C8A 152.5(5) . . ?
O4 K1 N1 117.70(19) . . ?
O4 K1 N2 61.11(18) . . ?
O4 K1 C9A 44.0(4) . . ?
O4 K1 C8A 84.7(5) . . ?
O6 K1 O5 59.78(17) . . ?
O6 K1 O4 102.33(17) . . ?
O6 K1 O3 116.4(2) . . ?
O6 K1 N1 118.4(2) . . ?
O6 K1 N2 60.8(2) . . ?
O6 K1 C9A 102.1(5) . . ?
O6 K1 C8A 107.9(5) . . ?
O1 K1 O5 97.99(19) . . ?
O1 K1 O4 111.99(18) . . ?
O1 K1 O6 140.79(19) . . ?
O1 K1 O3 97.5(2) . . ?
O1 K1 N1 60.9(2) . . ?
O1 K1 N2 121.0(2) . . ?
O1 K1 C9A 115.6(4) . . ?
O1 K1 C8A 94.0(5) . . ?
O3 K1 O5 98.34(18) . . ?
O3 K1 O4 59.84(18) . . ?
O3 K1 N1 60.4(2) . . ?
O3 K1 N2 117.9(2) . . ?
O3 K1 C9A 21.6(3) . . ?
O3 K1 C8A 25.6(5) . . ?
N1 K1 C9A 81.0(3) . . ?
N1 K1 C8A 40.6(5) . . ?
N2 K1 N1 177.9(3) . . ?
N2 K1 C9A 97.2(3) . . ?
N2 K1 C8A 137.4(5) . . ?
C8A K1 C9A 42.2(6) . . ?
O11 K2 O10 120.59(17) . . ?
O11 K2 N4 118.51(18) . . ?
O11 K2 N3 60.69(17) . . ?
O12 K2 O11 59.98(16) . . ?
O12 K2 O10 98.56(16) . . ?
O12 K2 N4 59.53(18) . . ?
O12 K2 N3 119.84(18) . . ?
O7 K2 O11 97.67(17) . . ?
O7 K2 O12 119.16(16) . . ?
O7 K2 O10 136.68(16) . . ?
O7 K2 O9 96.92(16) . . ?
O7 K2 N4 120.28(18) . . ?
O7 K2 N3 60.79(18) . . ?
O8 K2 O11 137.17(17) . . ?
O8 K2 O12 96.80(17) . . ?
O8 K2 O7 60.61(16) . . ?
O8 K2 O10 96.70(17) . . ?
O8 K2 O9 118.21(17) . . ?
O8 K2 N4 60.61(18) . . ?
O8 K2 N3 120.51(18) . . ?
O10 K2 N4 60.29(18) . . ?
O10 K2 N3 119.26(18) . . ?
O9 K2 O11 99.66(17) . . ?
O9 K2 O12 139.36(16) . . ?
O9 K2 O10 59.70(16) . . ?
O9 K2 N4 119.14(18) . . ?
O9 K2 N3 60.61(18) . . ?
N3 K2 N4 178.9(2) . . ?
C32 O11 K2 116.1(4) . . ?
C33 O11 K2 113.3(5) . . ?
C33 O11 C32 110.8(7) . . ?
C34 O12 K2 115.3(4) . . ?
C35 O12 K2 118.8(4) . . ?
C35 O12 C34 111.6(6) . . ?
C21 O7 K2 112.8(5) . . ?
C20 O7 K2 117.0(4) . . ?
C20 O7 C21 112.0(6) . . ?
C22 O8 K2 115.4(5) . . ?
C22 O8 C23 111.0(7) . . ?
C23 O8 K2 118.5(5) . . ?
C28 O10 K2 112.2(4) . . ?
C28 O10 C29 111.1(7) . . ?
C29 O10 K2 117.1(5) . . ?
C14 O5 K1 117.0(5) . . ?
C15 O5 K1 113.4(5) . . ?
C15 O5 C14 110.8(7) . . ?
C5 O2 K1 117.0(5) . . ?
C4 O2 K1 117.1(6) . . ?
C4 O2 C5 112.4(9) . . ?
C11 O4 K1 113.3(5) . . ?
C11 O4 C10 110.8(8) . . ?
C10 O4 K1 111.8(6) . . ?
C17 O6 K1 119.0(6) . . ?
C17 O6 C16 111.8(8) . . ?
C16 O6 K1 115.1(5) . . ?
C26 O9 K2 116.6(5) . . ?
C26 O9 C27 112.2(7) . . ?
C27 O9 K2 117.1(5) . . ?
C3 O1 K1 113.7(5) . . ?
C2 O1 K1 119.5(6) . . ?
C2 O1 C3 110.3(9) . . ?
C36 N4 K2 109.9(5) . . ?
C36 N4 C30 108.8(7) . . ?
C36 N4 C24 111.4(8) . . ?
C30 N4 K2 108.8(5) . . ?
C30 N4 C24 109.8(7) . . ?
C24 N4 K2 108.1(5) . . ?
C19 N3 K2 107.9(5) . . ?
C25 N3 K2 110.0(5) . . ?
C25 N3 C19 110.5(7) . . ?
C31 N3 K2 109.3(5) . . ?
C31 N3 C19 109.8(7) . . ?
C31 N3 C25 109.3(7) . . ?
C8 O3 K1 121.8(7) . . ?
C8 O3 C9 109.6(10) . . ?
C9 O3 K1 117.8(7) . . ?
C9A O3 K1 106.5(9) . . ?
C9A O3 C8A 122.9(16) . . ?
C8A O3 K1 98.0(12) . . ?
C13 N1 K1 109.1(5) . . ?
C13 N1 C1 111.1(9) . . ?
C13 N1 C7 109.2(8) . . ?
C1 N1 K1 106.8(6) . . ?
C7 N1 K1 109.5(6) . . ?
C7 N1 C1 111.1(8) . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
O11 C32 C31 110.6(8) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C6 N2 K1 108.9(6) . . ?
C6 N2 C12 110.6(8) . . ?
C6 N2 C18 109.5(9) . . ?
C12 N2 K1 108.8(5) . . ?
C18 N2 K1 110.1(6) . . ?
C18 N2 C12 108.8(8) . . ?
O8 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
O8 C22 C21 109.3(8) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
O12 C34 H34A 109.6 . . ?
O12 C34 H34B 109.6 . . ?
O12 C34 C33 110.3(6) . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
O11 C33 C34 109.3(7) . . ?
O11 C33 H33A 109.8 . . ?
O11 C33 H33B 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O12 C35 H35A 109.6 . . ?
O12 C35 H35B 109.6 . . ?
O12 C35 C36 110.2(7) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C42 N6 C40 121.0(12) . . ?
C41 N6 C42 126.4(16) . . ?
C41 N6 C40 112.6(15) . . ?
N4 C36 C35 114.8(7) . . ?
N4 C36 H36A 108.6 . . ?
N4 C36 H36B 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O7 C21 C22 109.0(7) . . ?
O7 C21 H21A 109.9 . . ?
O7 C21 H21B 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C39 N5 C38 115.8(11) . . ?
C39 N5 C37 122.3(12) . . ?
C37 N5 C38 121.7(12) . . ?
O7 C20 H20A 109.8 . . ?
O7 C20 H20B 109.8 . . ?
O7 C20 C19 109.4(7) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
O5 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
O5 C14 C13 109.8(8) . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
O10 C28 H28A 109.8 . . ?
O10 C28 H28B 109.8 . . ?
O10 C28 C27 109.4(7) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
N4 C30 H30A 108.6 . . ?
N4 C30 H30B 108.6 . . ?
N4 C30 C29 114.8(7) . . ?
H30A C30 H30B 107.5 . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
O2 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
O2 C5 C6 110.4(8) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N1 C13 C14 115.4(10) . . ?
N1 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N2 C6 C5 114.8(8) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N2 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C11 C12 N2 116.7(8) . . ?
C11 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 N3 114.1(7) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O6 C17 H17A 109.6 . . ?
O6 C17 H17B 109.6 . . ?
O6 C17 C18 110.5(9) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N3 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
N3 C25 C26 112.8(7) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
N4 C24 C23 114.1(8) . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
O1 C3 H3A 109.3 . . ?
O1 C3 H3B 109.3 . . ?
O1 C3 C4 111.7(8) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O6 C16 H16A 109.6 . . ?
O6 C16 H16B 109.6 . . ?
O6 C16 C15 110.4(8) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
O2 C4 C3 108.6(8) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O10 C29 C30 109.9(7) . . ?
O10 C29 H29A 109.7 . . ?
O10 C29 H29B 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N2 C18 C17 112.9(8) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O8 C23 C24 108.9(8) . . ?
O8 C23 H23A 109.9 . . ?
O8 C23 H23B 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O9 C26 C25 110.6(8) . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O5 C15 C16 109.0(6) . . ?
O5 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O4 C11 C12 109.6(7) . . ?
O4 C11 H11A 109.7 . . ?
O4 C11 H11B 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C31 C32 113.2(8) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
O1 C2 C1 109.2(8) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N1 C1 C2 115.6(8) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
N1 C7 H7AA 108.1 . . ?
N1 C7 H7AB 108.1 . . ?
N1 C7 H7BC 109.5 . . ?
N1 C7 H7BD 109.5 . . ?
N1 C7 C8 116.6(9) . . ?
H7AA C7 H7AB 107.3 . . ?
H7BC C7 H7BD 108.1 . . ?
C8 C7 H7AA 108.1 . . ?
C8 C7 H7AB 108.1 . . ?
C8A C7 N1 110.8(15) . . ?
C8A C7 H7BC 109.5 . . ?
C8A C7 H7BD 109.5 . . ?
N5 C39 H39 116.6 . . ?
O13 C39 N5 126.8(15) . . ?
O13 C39 H39 116.6 . . ?
O9 C27 C28 109.7(8) . . ?
O9 C27 H27A 109.7 . . ?
O9 C27 H27B 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
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 . . ?
O4 C10 H10A 107.6 . . ?
O4 C10 H10B 107.6 . . ?
O4 C10 H10C 108.1 . . ?
O4 C10 H10D 108.1 . . ?
O4 C10 C9A 116.7(11) . . ?
H10A C10 H10B 107.1 . . ?
H10C C10 H10D 107.3 . . ?
C9 C10 O4 118.8(10) . . ?
C9 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C9A C10 H10C 108.1 . . ?
C9A C10 H10D 108.1 . . ?
N6 C42 O14 118.4(13) . . ?
N6 C42 H42 120.8 . . ?
O14 C42 H42 120.8 . . ?
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 . . ?
O3 C8 C7 114.0(10) . . ?
O3 C8 H8A 108.7 . . ?
O3 C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O3 C9 H9A 109.3 . . ?
O3 C9 H9B 109.3 . . ?
C10 C9 O3 111.6(12) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
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 . . ?
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 . . ?
O3 C9A C10 114.9(18) . . ?
O3 C9A H9AB 108.5 . . ?
O3 C9A H9AA 108.5 . . ?
C10 C9A H9AB 108.5 . . ?
C10 C9A H9AA 108.5 . . ?
H9AB C9A H9AA 107.5 . . ?
O3 C8A H8AA 105.8 . . ?
O3 C8A H8AB 105.8 . . ?
C7 C8A O3 126(2) . . ?
C7 C8A H8AA 105.8 . . ?
C7 C8A H8AB 105.8 . . ?
H8AA C8A H8AB 106.2 . . ?
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
Sn4 Sn3 2.9919(6) . ?
Sn4 Sn7 3.2296(6) 2_567 ?
Sn4 Sn5 3.0474(6) . ?
Sn4 Sn1 3.1090(6) . ?
Sn4 Cu1 2.8315(9) . ?
Sn4 Cu2 2.6865(10) . ?
Sn3 Sn7 3.2456(6) . ?
Sn3 Sn1 3.0976(6) . ?
Sn3 Sn2 3.0364(6) . ?
Sn3 Cu1 2.8263(9) . ?
Sn3 Cu2 2.6946(9) . ?
Sn9 Sn8 3.0017(6) . ?
Sn9 Sn6 3.0985(6) 2_567 ?
Sn9 Sn7 3.2065(6) 2_567 ?
Sn9 Sn2 3.0544(6) 2_567 ?
Sn9 Cu1 2.8289(9) 2_567 ?
Sn9 Cu2 2.6780(9) . ?
Sn8 Sn6 3.0914(6) 2_567 ?
Sn8 Sn7 3.2069(6) . ?
Sn8 Sn5 3.0652(6) 2_567 ?
Sn8 Cu1 2.8304(9) 2_567 ?
Sn8 Cu2 2.6809(9) . ?
Sn6 Sn5 3.0593(6) . ?
Sn6 Sn1 3.1124(6) . ?
Sn6 Sn2 3.0482(6) . ?
Sn6 Cu1 2.8167(9) . ?
Sn7 Cu2 2.7567(10) . ?
Sn7 Cu2 2.7644(9) 2_567 ?
Sn5 Sn1 3.0458(6) . ?
Sn5 Cu1 2.8317(9) . ?
Sn1 Sn2 3.0568(6) . ?
Sn1 Cu1 2.8371(9) . ?
Sn2 Cu1 2.8325(9) . ?
Cu1 Cu2 2.5510(12) 2_567 ?
Cu1 Cu2 2.5292(11) . ?
Cu2 Cu2 2.6301(17) 2_567 ?
K1 O5 2.874(5) . ?
K1 O2 2.770(5) . ?
K1 O4 2.885(6) . ?
K1 O6 2.803(5) . ?
K1 O1 2.791(5) . ?
K1 O3 2.824(6) . ?
K1 N1 2.991(7) . ?
K1 N2 2.926(7) . ?
K1 C9A 3.441(19) . ?
K1 C8A 3.36(3) . ?
K2 O11 2.843(5) . ?
K2 O12 2.827(5) . ?
K2 O7 2.817(5) . ?
K2 O8 2.804(5) . ?
K2 O10 2.870(5) . ?
K2 O9 2.818(5) . ?
K2 N4 3.020(6) . ?
K2 N3 2.996(7) . ?
O11 C32 1.424(11) . ?
O11 C33 1.413(9) . ?
O12 C34 1.429(10) . ?
O12 C35 1.393(10) . ?
O7 C21 1.448(10) . ?
O7 C20 1.427(10) . ?
O8 C22 1.404(10) . ?
O8 C23 1.434(10) . ?
O10 C28 1.423(10) . ?
O10 C29 1.443(10) . ?
O5 C14 1.438(12) . ?
O5 C15 1.409(10) . ?
O2 C5 1.464(13) . ?
O2 C4 1.414(13) . ?
O4 C11 1.407(10) . ?
O4 C10 1.411(12) . ?
O6 C17 1.379(14) . ?
O6 C16 1.429(10) . ?
O9 C26 1.420(12) . ?
O9 C27 1.432(10) . ?
O1 C3 1.411(13) . ?
O1 C2 1.402(14) . ?
N4 C36 1.447(11) . ?
N4 C30 1.468(11) . ?
N4 C24 1.471(12) . ?
N3 C19 1.485(11) . ?
N3 C25 1.483(11) . ?
N3 C31 1.471(11) . ?
O3 C8 1.358(16) . ?
O3 C9 1.413(16) . ?
O3 C9A 1.32(2) . ?
O3 C8A 1.46(3) . ?
N1 C13 1.464(11) . ?
N1 C1 1.475(14) . ?
N1 C7 1.467(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.493(14) . ?
N2 C6 1.448(14) . ?
N2 C12 1.473(10) . ?
N2 C18 1.463(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.492(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.481(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.495(14) . ?
N6 C42 1.255(13) . ?
N6 C40 1.52(2) . ?
N6 C41 1.23(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N5 C39 1.364(17) . ?
N5 C38 1.550(18) . ?
N5 C37 1.396(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.475(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.478(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.486(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.483(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.483(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.443(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.497(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.503(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.479(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.474(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O14 C42 1.263(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.488(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O13 C39 1.251(17) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C8 1.509(16) . ?
C7 C8A 1.24(3) . ?
C39 H39 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C9 1.396(15) . ?
C10 C9A 1.44(2) . ?
C42 H42 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C9A H9AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 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
K1 O5 C14 C13 -44.6(10) . . . . ?
K1 O5 C15 C16 49.4(8) . . . . ?
K1 O2 C5 C6 -41.9(10) . . . . ?
K1 O2 C4 C3 43.8(9) . . . . ?
K1 O4 C11 C12 -50.8(9) . . . . ?
K1 O4 C10 C9 41.3(15) . . . . ?
K1 O4 C10 C9A -10.9(17) . . . . ?
K1 O6 C17 C18 -43.2(13) . . . . ?
K1 O6 C16 C15 47.8(8) . . . . ?
K1 O1 C3 C4 48.2(10) . . . . ?
K1 O1 C2 C1 -44.5(10) . . . . ?
K1 O3 C8 C7 -31.8(15) . . . . ?
K1 O3 C9 C10 37.9(15) . . . . ?
K1 O3 C9A C10 -63.6(17) . . . . ?
K1 O3 C8A C7 75(3) . . . . ?
K1 N1 C13 C14 -46.9(11) . . . . ?
K1 N1 C1 C2 -46.6(9) . . . . ?
K1 N1 C7 C8 -40.8(12) . . . . ?
K1 N1 C7 C8A 8.6(18) . . . . ?
K1 N2 C6 C5 -47.1(9) . . . . ?
K1 N2 C12 C11 -43.0(10) . . . . ?
K1 N2 C18 C17 -45.6(13) . . . . ?
K2 O11 C32 C31 -49.3(10) . . . . ?
K2 O11 C33 C34 52.5(8) . . . . ?
K2 O12 C34 C33 43.8(8) . . . . ?
K2 O12 C35 C36 -48.4(9) . . . . ?
K2 O7 C21 C22 50.2(9) . . . . ?
K2 O7 C20 C19 -49.4(9) . . . . ?
K2 O8 C22 C21 47.7(9) . . . . ?
K2 O8 C23 C24 -48.2(9) . . . . ?
K2 O10 C28 C27 54.1(8) . . . . ?
K2 O10 C29 C30 -46.1(9) . . . . ?
K2 O9 C26 C25 -51.6(9) . . . . ?
K2 O9 C27 C28 41.6(9) . . . . ?
K2 N4 C36 C35 -41.3(9) . . . . ?
K2 N4 C30 C29 -46.7(9) . . . . ?
K2 N4 C24 C23 -45.7(10) . . . . ?
K2 N3 C19 C20 -45.7(8) . . . . ?
K2 N3 C25 C26 -41.5(9) . . . . ?
K2 N3 C31 C32 -44.7(10) . . . . ?
O11 C32 C31 N3 65.2(12) . . . . ?
O12 C34 C33 O11 -65.0(9) . . . . ?
O12 C35 C36 N4 61.3(10) . . . . ?
O7 C20 C19 N3 65.7(10) . . . . ?
O8 C22 C21 O7 -66.0(10) . . . . ?
O10 C28 C27 O9 -64.4(9) . . . . ?
O5 C14 C13 N1 63.6(12) . . . . ?
O2 C5 C6 N2 61.6(11) . . . . ?
O4 C10 C9 O3 -54.6(18) . . . . ?
O4 C10 C9A O3 53(2) . . . . ?
O6 C17 C18 N2 60.8(16) . . . . ?
O6 C16 C15 O5 -65.7(9) . . . . ?
O1 C3 C4 O2 -61.4(11) . . . . ?
O1 C2 C1 N1 63.2(11) . . . . ?
N4 C30 C29 O10 64.4(11) . . . . ?
N4 C24 C23 O8 64.5(11) . . . . ?
N3 C25 C26 O9 63.6(10) . . . . ?
N1 C7 C8 O3 50.5(16) . . . . ?
N1 C7 C8A O3 -62(3) . . . . ?
C32 O11 C33 C34 -175.0(7) . . . . ?
N2 C12 C11 O4 66.3(11) . . . . ?
C22 O8 C23 C24 174.9(8) . . . . ?
C34 O12 C35 C36 173.7(7) . . . . ?
C33 O11 C32 C31 179.6(8) . . . . ?
C35 O12 C34 C33 -176.8(7) . . . . ?
C36 N4 C30 C29 -166.4(8) . . . . ?
C36 N4 C24 C23 75.1(11) . . . . ?
C21 O7 C20 C19 178.1(8) . . . . ?
C20 O7 C21 C22 -175.2(8) . . . . ?
C14 O5 C15 C16 -176.6(7) . . . . ?
C28 O10 C29 C30 -176.8(7) . . . . ?
C30 N4 C36 C35 77.7(9) . . . . ?
C30 N4 C24 C23 -164.2(8) . . . . ?
C5 O2 C4 C3 -176.5(8) . . . . ?
C13 N1 C1 C2 72.3(11) . . . . ?
C13 N1 C7 C8 -160.1(11) . . . . ?
C13 N1 C7 C8A -110.8(17) . . . . ?
C6 N2 C12 C11 -162.6(9) . . . . ?
C6 N2 C18 C17 74.1(13) . . . . ?
C12 N2 C6 C5 72.5(10) . . . . ?
C12 N2 C18 C17 -164.9(10) . . . . ?
C19 N3 C25 C26 -160.5(8) . . . . ?
C19 N3 C31 C32 73.5(10) . . . . ?
C17 O6 C16 C15 -172.3(9) . . . . ?
C25 N3 C19 C20 74.6(9) . . . . ?
C25 N3 C31 C32 -165.2(9) . . . . ?
C24 N4 C36 C35 -161.1(8) . . . . ?
C24 N4 C30 C29 71.4(10) . . . . ?
C3 O1 C2 C1 -179.1(8) . . . . ?
C16 O6 C17 C18 178.6(9) . . . . ?
C4 O2 C5 C6 178.4(8) . . . . ?
C29 O10 C28 C27 -172.6(7) . . . . ?
C18 N2 C6 C5 -167.6(8) . . . . ?
C18 N2 C12 C11 77.1(11) . . . . ?
C23 O8 C22 C21 -173.9(7) . . . . ?
C26 O9 C27 C28 -179.6(7) . . . . ?
C15 O5 C14 C13 -176.8(8) . . . . ?
C11 O4 C10 C9 168.7(12) . . . . ?
C11 O4 C10 C9A 116.5(15) . . . . ?
C31 N3 C19 C20 -164.7(8) . . . . ?
C31 N3 C25 C26 78.6(10) . . . . ?
C2 O1 C3 C4 -174.3(8) . . . . ?
C1 N1 C13 C14 -164.4(9) . . . . ?
C1 N1 C7 C8 77.0(12) . . . . ?
C1 N1 C7 C8A 126.3(17) . . . . ?
C7 N1 C13 C14 72.7(11) . . . . ?
C7 N1 C1 C2 -165.9(9) . . . . ?
C27 O9 C26 C25 169.5(7) . . . . ?
C38 N5 C39 O13 -178.3(15) . . . . ?
C10 O4 C11 C12 -177.3(9) . . . . ?
C37 N5 C39 O13 7(2) . . . . ?
C8 O3 C9 C10 -176.9(12) . . . . ?
C9 O3 C8 C7 -175.3(11) . . . . ?
C40 N6 C42 O14 -10.6(17) . . . . ?
C41 N6 C42 O14 167.9(18) . . . . ?
C9A O3 C8A C7 -170(2) . . . . ?
C8A O3 C9A C10 -175.1(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 0.500 1.000 0.500 155.3 49.8 ?
