#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:00:42 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572342.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_1572342
loop_
_publ_author_name
'Judge, Neil R.'
'Hevia, Eva'
_publ_section_title
;
 Combining two relatively weak bases (Zn(TMP)₂ and
 KOtBu) for the regioselective metalation of non-activated arenes
 and heteroarenes.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14757
_journal_page_last               14765
_journal_paper_doi               10.1039/d4sc03892d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H56 K2 O4 Zn'
_chemical_formula_sum            'C34 H56 K2 O4 Zn'
_chemical_formula_weight         672.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-07T16:34:26-00:00
_audit_update_record
;
2024-05-26 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2607(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.08965(17)
_cell_length_b                   26.6881(3)
_cell_length_c                   18.63986(19)
_cell_measurement_reflns_used    71422
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      31.823
_cell_measurement_theta_min      2.089
_cell_volume                     7335.32(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -38.00  49.00   0.50    2.00    --   13.29 -88.00  -5.00  174
  2  ω    -22.00  41.00   0.50    2.00    --   13.29  88.00 110.00  126
  3  ω    -49.00  41.00   0.50    2.00    --  -13.44  88.00 110.00  180
  4  ω    -37.00  21.00   0.50    2.00    --  -13.44 -88.00  -5.00  116
  5  ω     -7.00  94.00   0.50    2.00    --   13.29  38.00-150.00  202
  6  ω    -68.00  28.00   0.50    2.00    --   13.29 -19.00 -90.00  192
  7  ω    -68.00  28.00   0.50    2.00    --   13.29 -19.00-180.00  192
  8  ω    -89.00 -40.00   0.50    2.00    --  -13.44 178.00-180.00   98
  9  ω    -87.00 -42.00   0.50    2.00    --  -13.44-178.00 -30.00   90
 10  ω    -42.00  56.00   0.50    2.00    --  -13.44  77.00-150.00  196
 11  ω     -8.00  66.00   0.50    2.00    --   13.29  57.00 -60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401191
_diffrn_orient_matrix_UB_12      -0.014605
_diffrn_orient_matrix_UB_13      -0.0048332
_diffrn_orient_matrix_UB_21      0.0242688
_diffrn_orient_matrix_UB_22      -0.0190604
_diffrn_orient_matrix_UB_23      0.0224618
_diffrn_orient_matrix_UB_31      -0.0108241
_diffrn_orient_matrix_UB_32      0.0113807
_diffrn_orient_matrix_UB_33      0.0314345
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            222585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         22397
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+2.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0
_reflns_number_gt                16804
_reflns_number_total             22397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03892d2.cif
_cod_data_source_block           23EH377_NJ-3-378
_cod_depositor_comments
'Adding full bibliography for 1572338--1572342.cif.'
_cod_original_cell_volume        7335.31(14)
_cod_database_code               1572342
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.866
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_shelx_shelxl_version_number     2018/3
_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
 C33A-C32A \\sim C33-C32
 with sigma of 0.002
 C34-C33 \\sim C32A-C31A \\sim C32-C31 \\sim C34A-C33A
 with sigma of 0.002
        3. Rigid bond restraints
 O4, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C27A, C28A, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C64, C63, C62, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
        Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
        Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
        Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(H29A)=Sof(H29B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(3)
        6.a Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B), C65(H65A,H65B), C68(H68A,H68B), C29(H29A,
 H29B), C29(H29C,H29D), C33(H33A,H33B), C30(H30A,H30B), C32(H32A,H32B),
 C34(H34A,H34B), C62(H62A,H62B), C61(H61A,H61B), C28(H28A,H28B), C27(H27A,H27B),
  C63(H63A,H63B), C64(H64A,H64B), C31(H31A,H31B), C31A(H31C,H31D), C34A(H34C,
 H34D), C32A(H32C,H32D), C33A(H33C,H33D), C28A(H28C,H28D), C27A(H27C,H27D)
        6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C16(H16), C50(H50), C12(H12), C37(H37), C3(H3), C39(H39), C14(H14),
 C46(H46), C7(H7), C48(H48), C5(H5)
        6.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C24(H24B,H24A,H24C), C26(H26A,H26B,H26C), C20(H20C,H20B,
 H20A), C54(H54A,H54B,H54C), C25(H25A,H25C,H25B), C43(H43A,H43B,H43C), C59(H59A,
 H59B,H59C), C58(H58A,H58C,H58B), C56(H56C,H56B,H56A), C22(H22C,H22B,H22A),
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C55(H55A,H55B,H55C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C9(H9A,
 H9B,H9C), C8(H8A,H8B,H8C)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn2 Zn 0.89973(2) 0.43818(2) 0.26347(2) 0.03263(6) Uani 1 1 d . . . . .
Zn1 Zn 0.40355(2) 0.30615(2) 0.28281(2) 0.03374(6) Uani 1 1 d . . . . .
K2 K 0.61350(3) 0.28107(2) 0.29111(2) 0.03895(9) Uani 1 1 d . . . . .
K3 K 1.10778(3) 0.46227(2) 0.25973(2) 0.03942(9) Uani 1 1 d . . . . .
K1 K 0.50641(4) 0.41813(2) 0.26350(2) 0.04585(11) Uani 1 1 d . . . . .
K4 K 1.00678(4) 0.32519(2) 0.26879(3) 0.04807(11) Uani 1 1 d . . . . .
O1 O 0.47378(9) 0.32536(5) 0.20549(7) 0.0366(3) Uani 1 1 d . . . . .
O2 O 0.50728(9) 0.33928(5) 0.35362(7) 0.0368(3) Uani 1 1 d . . . . .
O6 O 0.96582(9) 0.41017(5) 0.18828(7) 0.0381(3) Uani 1 1 d . . . . .
O5 O 1.00885(9) 0.41280(5) 0.33760(7) 0.0368(3) Uani 1 1 d . . . . .
O4 O 0.60053(13) 0.50030(7) 0.34801(11) 0.0660(5) Uani 1 1 d . U . . .
O8 O 1.05502(15) 0.24596(7) 0.18340(12) 0.0728(5) Uani 1 1 d . . . . .
O3 O 0.54670(16) 0.49081(8) 0.15454(13) 0.0806(6) Uani 1 1 d . U . . .
C44 C 0.77628(14) 0.40208(7) 0.26735(12) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.27633(14) 0.34122(8) 0.27066(13) 0.0438(5) Uani 1 1 d . . . . .
C41 C 1.02186(14) 0.56076(7) 0.32916(11) 0.0395(4) Uani 1 1 d . . . . .
H41 H 1.003863 0.553752 0.373961 0.047 Uiso 1 1 calc R U . . .
C45 C 0.78887(12) 0.34800(7) 0.27444(11) 0.0375(4) Uani 1 1 d . . . . .
C23 C 0.52382(14) 0.34257(7) 0.43061(10) 0.0384(4) Uani 1 1 d . . . . .
C40 C 1.10384(14) 0.58513(7) 0.33192(11) 0.0399(4) Uani 1 1 d . . . . .
C57 C 0.94362(14) 0.41215(8) 0.11123(10) 0.0392(4) Uani 1 1 d . . . . .
C2 C 0.28561(13) 0.39493(8) 0.26181(12) 0.0417(4) Uani 1 1 d . . . . .
C53 C 1.02624(15) 0.41722(8) 0.41436(10) 0.0420(4) Uani 1 1 d . . . . .
C16 C 0.49927(14) 0.18188(7) 0.24548(11) 0.0405(4) Uani 1 1 d . . . . .
H16 H 0.460886 0.186865 0.198575 0.049 Uiso 1 1 calc R U . . .
C19 C 0.45643(14) 0.31579(7) 0.12953(10) 0.0382(4) Uani 1 1 d . . . . .
C50 C 0.78517(14) 0.31706(8) 0.21282(12) 0.0428(4) Uani 1 1 d . . . . .
H50 H 0.769521 0.33163 0.165313 0.051 Uiso 1 1 calc R U . . .
O7 O 1.09703(16) 0.24648(10) 0.37065(16) 0.0973(7) Uani 1 1 d . U . . .
C11 C 0.47018(14) 0.19925(7) 0.30787(12) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.58124(16) 0.15788(8) 0.24947(12) 0.0454(5) Uani 1 1 d . . . . .
C36 C 0.96409(14) 0.54596(7) 0.26265(11) 0.0383(4) Uani 1 1 d . . . . .
C12 C 0.52745(15) 0.18850(7) 0.37619(12) 0.0425(4) Uani 1 1 d . . . . .
H12 H 0.509573 0.1989 0.419761 0.051 Uiso 1 1 calc R U . . .
C38 C 1.07515(15) 0.58274(7) 0.19927(11) 0.0417(4) Uani 1 1 d . . . . .
C37 C 0.99297(14) 0.55886(7) 0.19823(11) 0.0400(4) Uani 1 1 d . . . . .
H37 H 0.954877 0.550979 0.152154 0.048 Uiso 1 1 calc R U . . .
C3 C 0.27796(15) 0.41802(9) 0.19262(12) 0.0482(5) Uani 1 1 d . . . . .
H3 H 0.261707 0.39796 0.149735 0.058 Uiso 1 1 calc R U . . .
C13 C 0.60933(15) 0.16318(8) 0.38211(12) 0.0450(5) Uani 1 1 d . . . . .
C60 C 0.85270(16) 0.43809(9) 0.08288(12) 0.0518(5) Uani 1 1 d . . . . .
H60A H 0.804464 0.419261 0.098699 0.078 Uiso 1 1 calc R U . . .
H60B H 0.840265 0.439454 0.029135 0.078 Uiso 1 1 calc R U . . .
H60C H 0.855033 0.472214 0.102629 0.078 Uiso 1 1 calc R U . . .
C24 C 0.53760(18) 0.39757(8) 0.45349(12) 0.0509(5) Uani 1 1 d . . . . .
H24B H 0.589632 0.411135 0.436116 0.076 Uiso 1 1 calc R U . . .
H24A H 0.548955 0.400057 0.507123 0.076 Uiso 1 1 calc R U . . .
H24C H 0.483054 0.416727 0.43189 0.076 Uiso 1 1 calc R U . . .
C26 C 0.44492(15) 0.32063(9) 0.46082(12) 0.0468(5) Uani 1 1 d . . . . .
H26A H 0.389064 0.338928 0.440027 0.07 Uiso 1 1 calc R U . . .
H26B H 0.458257 0.323792 0.514415 0.07 Uiso 1 1 calc R U . . .
H26C H 0.437137 0.285172 0.447267 0.07 Uiso 1 1 calc R U . . .
C39 C 1.13104(15) 0.59525(8) 0.26654(11) 0.0421(4) Uani 1 1 d . . . . .
H39 H 1.188004 0.610761 0.267762 0.05 Uiso 1 1 calc R U . . .
C10 C 0.38800(15) 0.22930(8) 0.30146(14) 0.0431(4) Uani 1 1 d . . . . .
C20 C 0.53444(16) 0.28471(8) 0.11120(12) 0.0462(5) Uani 1 1 d . . . . .
H20C H 0.591492 0.303198 0.126108 0.069 Uiso 1 1 calc R U . . .
H20B H 0.522636 0.278364 0.058237 0.069 Uiso 1 1 calc R U . . .
H20A H 0.538928 0.252728 0.137574 0.069 Uiso 1 1 calc R U . . .
C14 C 0.63685(16) 0.14870(8) 0.31854(12) 0.0472(5) Uani 1 1 d . . . . .
H14 H 0.693655 0.132506 0.321984 0.057 Uiso 1 1 calc R U . . .
C49 C 0.80347(15) 0.26600(8) 0.21862(14) 0.0512(5) Uani 1 1 d . . . . .
C54 C 0.94854(16) 0.44371(9) 0.43957(12) 0.0498(5) Uani 1 1 d . . . . .
H54A H 0.94003 0.477158 0.417495 0.075 Uiso 1 1 calc R U . . .
H54B H 0.962998 0.446763 0.493187 0.075 Uiso 1 1 calc R U . . .
H54C H 0.892698 0.424205 0.424223 0.075 Uiso 1 1 calc R U . . .
C25 C 0.61102(16) 0.31361(9) 0.46417(12) 0.0504(5) Uani 1 1 d . . . . .
H25A H 0.603412 0.278237 0.450072 0.076 Uiso 1 1 calc R U . . .
H25C H 0.623084 0.31643 0.517786 0.076 Uiso 1 1 calc R U . . .
H25B H 0.662064 0.327714 0.446006 0.076 Uiso 1 1 calc R U . . .
C46 C 0.80874(14) 0.32396(8) 0.34325(12) 0.0434(4) Uani 1 1 d . . . . .
H46 H 0.810632 0.343486 0.386159 0.052 Uiso 1 1 calc R U . . .
C43 C 1.16167(17) 0.60111(9) 0.40525(12) 0.0511(5) Uani 1 1 d . . . . .
H43A H 1.1293 0.626623 0.427502 0.077 Uiso 1 1 calc R U . . .
H43B H 1.219088 0.615019 0.397661 0.077 Uiso 1 1 calc R U . . .
H43C H 1.173967 0.572006 0.437907 0.077 Uiso 1 1 calc R U . . .
C7 C 0.30719(14) 0.42694(8) 0.32282(12) 0.0449(5) Uani 1 1 d . . . . .
H7 H 0.312284 0.412966 0.370396 0.054 Uiso 1 1 calc R U . . .
C35 C 0.88162(15) 0.51653(8) 0.26100(13) 0.0422(4) Uani 1 1 d . . . . .
C6 C 0.32135(16) 0.47770(9) 0.31696(14) 0.0539(6) Uani 1 1 d . . . . .
C4 C 0.29317(17) 0.46870(10) 0.18462(14) 0.0564(6) Uani 1 1 d . . . . .
C59 C 0.93951(19) 0.35893(9) 0.08029(12) 0.0537(6) Uani 1 1 d . . . . .
H59A H 0.998304 0.342483 0.097189 0.081 Uiso 1 1 calc R U . . .
H59B H 0.925199 0.360309 0.026524 0.081 Uiso 1 1 calc R U . . .
H59C H 0.892383 0.339897 0.097323 0.081 Uiso 1 1 calc R U . . .
C47 C 0.82573(15) 0.27276(9) 0.35099(14) 0.0527(6) Uani 1 1 d . . . . .
C48 C 0.82360(16) 0.24417(8) 0.28819(16) 0.0567(6) Uani 1 1 d . . . . .
H48 H 0.836018 0.209281 0.292777 0.068 Uiso 1 1 calc R U . . .
C58 C 1.01878(17) 0.44121(10) 0.08369(12) 0.0551(6) Uani 1 1 d . . . . .
H58A H 1.02255 0.47544 0.103142 0.083 Uiso 1 1 calc R U . . .
H58C H 1.004245 0.442306 0.029917 0.083 Uiso 1 1 calc R U . . .
H58B H 1.077107 0.424275 0.100602 0.083 Uiso 1 1 calc R U . . .
C56 C 1.0386(2) 0.36467(10) 0.44880(13) 0.0629(7) Uani 1 1 d . . . . .
H56C H 0.982694 0.345333 0.432873 0.094 Uiso 1 1 calc R U . . .
H56B H 1.052385 0.36761 0.502425 0.094 Uiso 1 1 calc R U . . .
H56A H 1.088721 0.347549 0.433042 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4520(2) 0.36544(9) 0.08753(13) 0.0583(6) Uani 1 1 d . . . . .
H22C H 0.510646 0.382566 0.100982 0.088 Uiso 1 1 calc R U . . .
H22B H 0.404633 0.386728 0.100149 0.088 Uiso 1 1 calc R U . . .
H22A H 0.437915 0.358769 0.034628 0.088 Uiso 1 1 calc R U . . .
C21 C 0.36737(16) 0.28715(10) 0.10427(13) 0.0535(5) Uani 1 1 d . . . . .
H21A H 0.359001 0.279212 0.051922 0.08 Uiso 1 1 calc R U . . .
H21B H 0.316728 0.307871 0.11225 0.08 Uiso 1 1 calc R U . . .
H21C H 0.369377 0.256016 0.13245 0.08 Uiso 1 1 calc R U . . .
C42 C 1.10373(18) 0.59436(10) 0.12828(12) 0.0560(6) Uani 1 1 d . . . . .
H42A H 1.1422 0.56722 0.116761 0.084 Uiso 1 1 calc R U . . .
H42B H 1.137757 0.625895 0.133357 0.084 Uiso 1 1 calc R U . . .
H42C H 1.049813 0.597497 0.088607 0.084 Uiso 1 1 calc R U . . .
C55 C 1.11422(16) 0.44694(10) 0.44084(12) 0.0544(6) Uani 1 1 d . . . . .
H55A H 1.164133 0.4302 0.424295 0.082 Uiso 1 1 calc R U . . .
H55B H 1.127942 0.448658 0.494578 0.082 Uiso 1 1 calc R U . . .
H55C H 1.106759 0.480921 0.420534 0.082 Uiso 1 1 calc R U . . .
C5 C 0.31508(17) 0.49856(9) 0.24681(16) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.325919 0.533333 0.241952 0.07 Uiso 1 1 calc R U . . .
C17 C 0.66644(19) 0.15068(10) 0.45710(14) 0.0612(6) Uani 1 1 d . . . . .
H17A H 0.673975 0.180758 0.487959 0.092 Uiso 1 1 calc R U . . .
H17B H 0.72607 0.138642 0.451785 0.092 Uiso 1 1 calc R U . . .
H17C H 0.636223 0.124547 0.480068 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6111(2) 0.14280(10) 0.17975(14) 0.0648(7) Uani 1 1 d . . . . .
H18A H 0.557563 0.136315 0.1408 0.097 Uiso 1 1 calc R U . . .
H18B H 0.648219 0.112406 0.188884 0.097 Uiso 1 1 calc R U . . .
H18C H 0.646785 0.16995 0.164522 0.097 Uiso 1 1 calc R U . . .
C52 C 0.8011(2) 0.23554(10) 0.15002(18) 0.0718(8) Uani 1 1 d . . . . .
H52A H 0.741777 0.239335 0.116798 0.108 Uiso 1 1 calc R U . . .
H52B H 0.811469 0.200143 0.163172 0.108 Uiso 1 1 calc R U . . .
H52C H 0.848642 0.247349 0.125538 0.108 Uiso 1 1 calc R U . . .
C51 C 0.8414(2) 0.24965(11) 0.42711(17) 0.0768(8) Uani 1 1 d . . . . .
H51A H 0.785966 0.25262 0.446329 0.115 Uiso 1 1 calc R U . . .
H51B H 0.891069 0.267225 0.459826 0.115 Uiso 1 1 calc R U . . .
H51C H 0.857114 0.214184 0.424287 0.115 Uiso 1 1 calc R U . . .
C9 C 0.3395(2) 0.50949(11) 0.38528(18) 0.0816(9) Uani 1 1 d . . . . .
H9A H 0.311269 0.542437 0.374135 0.122 Uiso 1 1 calc R U . . .
H9B H 0.405083 0.513578 0.402757 0.122 Uiso 1 1 calc R U . . .
H9C H 0.313969 0.493127 0.423405 0.122 Uiso 1 1 calc R U . . .
C8 C 0.2866(2) 0.49097(13) 0.10910(17) 0.0854(10) Uani 1 1 d . . . . .
H8A H 0.281845 0.527513 0.111875 0.128 Uiso 1 1 calc R U . . .
H8B H 0.232699 0.47771 0.075588 0.128 Uiso 1 1 calc R U . . .
H8C H 0.340854 0.482128 0.090882 0.128 Uiso 1 1 calc R U . . .
C66 C 1.1640(2) 0.20462(12) 0.13128(19) 0.0762(8) Uani 1 1 d . . . . .
H66A H 1.165162 0.189638 0.082911 0.091 Uiso 1 1 calc R U . . .
H66B H 1.226098 0.215337 0.155006 0.091 Uiso 1 1 calc R U . . .
C67 C 1.1275(2) 0.16850(12) 0.1785(2) 0.0884(10) Uani 1 1 d . . . . .
H67A H 1.173095 0.161213 0.223865 0.106 Uiso 1 1 calc R U . . .
H67B H 1.109735 0.1367 0.15196 0.106 Uiso 1 1 calc R U . . .
C65 C 1.0985(3) 0.24838(13) 0.1231(2) 0.0919(10) Uani 1 1 d . . . . .
H65A H 1.131588 0.28046 0.123693 0.11 Uiso 1 1 calc R U . . .
H65B H 1.0533 0.245878 0.076251 0.11 Uiso 1 1 calc R U . . .
C68 C 1.0457(3) 0.19447(12) 0.1962(3) 0.0945(12) Uani 1 1 d . . . . .
H68A H 0.989319 0.181433 0.164499 0.113 Uiso 1 1 calc R U . . .
H68B H 1.042926 0.188601 0.248092 0.113 Uiso 1 1 calc R U . . .
C29 C 0.6359(3) 0.53582(14) 0.0854(2) 0.0940(10) Uani 1 1 d . U . . .
H29A H 0.702235 0.536669 0.08869 0.113 Uiso 0.739(15) 1 calc R U P A 1
H29B H 0.604918 0.54432 0.034534 0.113 Uiso 0.739(15) 1 calc R U P A 1
H29C H 0.637963 0.538046 0.032746 0.113 Uiso 0.261(15) 1 calc R U P A 2
H29D H 0.694822 0.546332 0.116049 0.113 Uiso 0.261(15) 1 calc R U P A 2
C33 C 0.6955(3) 0.57037(13) 0.3599(3) 0.0698(11) Uani 0.804(4) 1 d D . P B 1
H33A H 0.670741 0.591529 0.316653 0.084 Uiso 0.804(4) 1 calc R U P B 1
H33B H 0.759312 0.579863 0.380073 0.084 Uiso 0.804(4) 1 calc R U P B 1
C30 C 0.6072(3) 0.48536(13) 0.1060(2) 0.0958(11) Uani 1 1 d . U . . .
H30A H 0.576735 0.467032 0.061371 0.115 Uiso 1 1 calc R U . . .
H30B H 0.66104 0.465826 0.130243 0.115 Uiso 1 1 calc R U . . .
C32 C 0.6393(3) 0.57406(14) 0.4167(2) 0.0719(11) Uani 0.804(4) 1 d D . P B 1
H32A H 0.676358 0.56801 0.466487 0.086 Uiso 0.804(4) 1 calc R U P B 1
H32B H 0.610066 0.60735 0.415535 0.086 Uiso 0.804(4) 1 calc R U P B 1
C34 C 0.6869(3) 0.51610(12) 0.3414(3) 0.0753(12) Uani 0.804(4) 1 d D . P B 1
H34A H 0.694786 0.510615 0.290557 0.09 Uiso 0.804(4) 1 calc R U P B 1
H34B H 0.734066 0.496772 0.3752 0.09 Uiso 0.804(4) 1 calc R U P B 1
C62 C 1.2040(3) 0.18174(15) 0.4032(3) 0.1036(12) Uani 1 1 d . U . . .
H62A H 1.195823 0.158255 0.361178 0.124 Uiso 1 1 calc R U . . .
H62B H 1.26534 0.177076 0.434312 0.124 Uiso 1 1 calc R U . . .
C61 C 1.1895(2) 0.23433(15) 0.3779(3) 0.1139(14) Uani 1 1 d . U . . .
H61A H 1.227297 0.25708 0.413777 0.137 Uiso 1 1 calc R U . . .
H61B H 1.207223 0.238398 0.330039 0.137 Uiso 1 1 calc R U . . .
C28 C 0.6104(7) 0.57108(18) 0.1373(5) 0.092(2) Uani 0.739(15) 1 d . U P A 1
H28A H 0.590604 0.603485 0.113344 0.11 Uiso 0.739(15) 1 calc R U P A 1
H28B H 0.661402 0.577047 0.179522 0.11 Uiso 0.739(15) 1 calc R U P A 1
C27 C 0.5301(4) 0.54392(17) 0.1621(5) 0.0829(18) Uani 0.774(14) 1 d . U P A 1
H27A H 0.529267 0.552315 0.213666 0.1 Uiso 0.774(14) 1 calc R U P A 1
H27B H 0.471394 0.553796 0.130516 0.1 Uiso 0.774(14) 1 calc R U P A 1
C63 C 1.1342(3) 0.1748(2) 0.4452(3) 0.1424(19) Uani 1 1 d . U . . .
H63A H 1.158167 0.181785 0.497913 0.171 Uiso 1 1 calc R U . . .
H63B H 1.110148 0.140166 0.439838 0.171 Uiso 1 1 calc R U . . .
C64 C 1.0639(3) 0.2112(2) 0.4132(3) 0.148(2) Uani 1 1 d . U . . .
H64A H 1.011941 0.193285 0.382457 0.177 Uiso 1 1 calc R U . . .
H64B H 1.04188 0.228415 0.453136 0.177 Uiso 1 1 calc R U . . .
C31 C 0.5707(4) 0.5339(2) 0.3949(4) 0.1179(19) Uani 0.804(4) 1 d D U P B 1
H31A H 0.56099 0.515988 0.43914 0.141 Uiso 0.804(4) 1 calc R U P B 1
H31B H 0.512209 0.548794 0.369849 0.141 Uiso 0.804(4) 1 calc R U P B 1
H35A H 0.8576(17) 0.5221(9) 0.3034(14) 0.054(7) Uiso 1 1 d . . . . .
H10A H 0.3446(17) 0.2184(9) 0.2617(15) 0.052(7) Uiso 1 1 d . . . . .
H35B H 0.8356(16) 0.5222(9) 0.2147(14) 0.049(6) Uiso 1 1 d . . . . .
H10B H 0.3622(17) 0.2279(10) 0.3452(15) 0.059(7) Uiso 1 1 d . . . . .
H1A H 0.2578(16) 0.3346(9) 0.3156(14) 0.051(7) Uiso 1 1 d . . . . .
H1B H 0.2355(17) 0.3262(10) 0.2289(15) 0.056(7) Uiso 1 1 d . . . . .
C31A C 0.6084(16) 0.5385(7) 0.3024(10) 0.104(5) Uani 0.196(4) 1 d D U P B 2
H31C H 0.547412 0.547668 0.273934 0.125 Uiso 0.196(4) 1 calc R U P B 2
H31D H 0.645235 0.527475 0.26727 0.125 Uiso 0.196(4) 1 calc R U P B 2
C34A C 0.6417(13) 0.5128(6) 0.4188(10) 0.090(4) Uani 0.196(4) 1 d D U P B 2
H34C H 0.681121 0.485123 0.442298 0.108 Uiso 0.196(4) 1 calc R U P B 2
H34D H 0.595714 0.519788 0.44824 0.108 Uiso 0.196(4) 1 calc R U P B 2
C32A C 0.6513(18) 0.5833(6) 0.3429(10) 0.108(6) Uani 0.196(4) 1 d D U P B 2
H32C H 0.605834 0.608318 0.350612 0.13 Uiso 0.196(4) 1 calc R U P B 2
H32D H 0.69575 0.599319 0.317942 0.13 Uiso 0.196(4) 1 calc R U P B 2
C33A C 0.6963(15) 0.5583(7) 0.4128(12) 0.106(5) Uani 0.196(4) 1 d D U P B 2
H33C H 0.759537 0.549127 0.411488 0.127 Uiso 0.196(4) 1 calc R U P B 2
H33D H 0.697215 0.58088 0.455128 0.127 Uiso 0.196(4) 1 calc R U P B 2
C28A C 0.5565(18) 0.5647(6) 0.1035(12) 0.092(4) Uani 0.261(15) 1 d . U P A 2
H28C H 0.577095 0.586412 0.146871 0.11 Uiso 0.261(15) 1 calc R U P A 2
H28D H 0.527322 0.585856 0.061487 0.11 Uiso 0.261(15) 1 calc R U P A 2
C27A C 0.5003(13) 0.5310(9) 0.1171(17) 0.092(4) Uani 0.226(14) 1 d . U P A 2
H27C H 0.461883 0.519153 0.070397 0.11 Uiso 0.226(14) 1 calc R U P A 2
H27D H 0.46012 0.545994 0.146993 0.11 Uiso 0.226(14) 1 calc R U P A 2
H44A H 0.7567(18) 0.4167(10) 0.3071(15) 0.061(8) Uiso 1 1 d . . . . .
H44B H 0.7326(17) 0.4117(10) 0.2198(14) 0.057(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0893
0 1 1 0.0936
-1 0 1 0.1416
-1 -1 0 0.1387
1 1 0 0.0907
-1 -1 1 0.1294
0 -1 0 0.0782
0 1 0 0.0782
0 -1 1 0.1071
0 1 -1 0.1088
0 0 1 0.1155
0 0 -1 0.1102
1 -1 1 0.1151
1 -1 0 0.0978
-1 1 0 0.131
-1 1 1 0.1412
1 -1 -1 0.1063
1 0 1 0.107
1 0 0 0.0954
-1 0 0 0.1364
1 1 1 0.1054
-1 -1 -1 0.1309
10 27 10 0.0929
10 26 -17 0.1016
-1 35 10 0.09
-13 28 -4 0.113
-8 20 -17 0.1097
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
K3 Zn2 K4 73.698(13) . . ?
O6 Zn2 K3 55.51(4) . . ?
O6 Zn2 K4 52.77(4) . . ?
O6 Zn2 O5 84.29(5) . . ?
O6 Zn2 C44 114.98(7) . . ?
O6 Zn2 C35 115.54(7) . . ?
O5 Zn2 K3 55.05(4) . . ?
O5 Zn2 K4 51.26(4) . . ?
O5 Zn2 C44 114.75(7) . . ?
O5 Zn2 C35 115.40(7) . . ?
C44 Zn2 K3 164.35(6) . . ?
C44 Zn2 K4 90.66(6) . . ?
C35 Zn2 K3 85.64(6) . . ?
C35 Zn2 K4 159.32(6) . . ?
C35 Zn2 C44 110.00(8) . . ?
K2 Zn1 K1 73.859(12) . . ?
O1 Zn1 K2 55.07(4) . . ?
O1 Zn1 K1 52.21(4) . . ?
O1 Zn1 C1 114.43(7) . . ?
O1 Zn1 C10 117.25(7) . . ?
O2 Zn1 K2 56.01(4) . . ?
O2 Zn1 K1 51.81(4) . . ?
O2 Zn1 O1 84.52(5) . . ?
O2 Zn1 C1 115.94(8) . . ?
O2 Zn1 C10 114.62(7) . . ?
C1 Zn1 K2 165.14(6) . . ?
C1 Zn1 K1 91.38(6) . . ?
C10 Zn1 K2 86.12(6) . . ?
C10 Zn1 K1 159.86(6) . . ?
C10 Zn1 C1 108.69(9) . . ?
Zn1 K2 C45 133.93(4) . . ?
Zn1 K2 C12 72.43(4) . . ?
Zn1 K2 C20 78.79(4) . . ?
Zn1 K2 C25 77.26(4) . . ?
Zn1 K2 C48 173.71(4) . . ?
O1 K2 Zn1 39.07(3) . . ?
O1 K2 O2 61.76(4) . . ?
O1 K2 C45 104.91(5) . . ?
O1 K2 C16 83.85(5) . . ?
O1 K2 C11 83.85(5) . . ?
O1 K2 C12 106.09(5) . . ?
O1 K2 C20 45.96(5) . . ?
O1 K2 C25 107.20(5) . . ?
O1 K2 C46 127.23(5) . . ?
O1 K2 C47 149.64(5) . . ?
O1 K2 C48 139.78(6) . . ?
O2 K2 Zn1 38.93(3) . . ?
O2 K2 C45 107.29(5) . . ?
O2 K2 C16 105.07(5) . . ?
O2 K2 C11 82.60(5) . . ?
O2 K2 C12 83.88(5) . . ?
O2 K2 C20 107.70(5) . . ?
O2 K2 C25 45.44(5) . . ?
O2 K2 C46 105.39(5) . . ?
O2 K2 C47 122.85(6) . . ?
O2 K2 C48 147.19(5) . . ?
C45 K2 C12 148.70(5) . . ?
C45 K2 C20 90.72(6) . . ?
C45 K2 C25 97.18(6) . . ?
C45 K2 C48 50.67(5) . . ?
C16 K2 Zn1 71.75(4) . . ?
C16 K2 C45 146.76(5) . . ?
C16 K2 C12 42.91(5) . . ?
C16 K2 C20 72.24(6) . . ?
C16 K2 C25 110.97(6) . . ?
C16 K2 C48 102.33(6) . . ?
C11 K2 Zn1 57.00(4) . . ?
C11 K2 C45 169.00(5) . . ?
C11 K2 C16 25.74(5) . . ?
C11 K2 C12 24.84(5) . . ?
C11 K2 C20 90.78(6) . . ?
C11 K2 C25 86.31(6) . . ?
C11 K2 C47 125.68(6) . . ?
C11 K2 C48 118.34(5) . . ?
C12 K2 C25 69.50(6) . . ?
C20 K2 C12 114.15(6) . . ?
C20 K2 C25 153.14(5) . . ?
C20 K2 C48 97.56(6) . . ?
C46 K2 Zn1 142.78(4) . . ?
C46 K2 C45 25.38(5) . . ?
C46 K2 C16 144.39(6) . . ?
C46 K2 C11 148.30(6) . . ?
C46 K2 C12 124.05(6) . . ?
C46 K2 C20 114.71(6) . . ?
C46 K2 C25 78.91(6) . . ?
C46 K2 C47 25.58(6) . . ?
C46 K2 C48 43.44(6) . . ?
C47 K2 Zn1 160.98(5) . . ?
C47 K2 C45 44.92(5) . . ?
C47 K2 C16 119.13(6) . . ?
C47 K2 C12 104.27(6) . . ?
C47 K2 C20 118.59(6) . . ?
C47 K2 C25 84.03(6) . . ?
C47 K2 C48 24.57(7) . . ?
C48 K2 C12 104.84(6) . . ?
C48 K2 C25 107.32(6) . . ?
Zn2 K3 C41 71.68(4) . . ?
Zn2 K3 C2 134.55(4) . 1_655 ?
Zn2 K3 C3 140.95(5) . 1_655 ?
Zn2 K3 C58 78.22(4) . . ?
Zn2 K3 C5 173.88(4) . 1_655 ?
O6 K3 Zn2 38.90(3) . . ?
O6 K3 C41 105.65(5) . . ?
O6 K3 C2 107.12(5) . 1_655 ?
O6 K3 C36 83.93(5) . . ?
O6 K3 C37 85.65(5) . . ?
O6 K3 C3 103.39(5) . 1_655 ?
O6 K3 C7 129.58(5) . 1_655 ?
O6 K3 C6 151.75(5) . 1_655 ?
O6 K3 C58 45.82(5) . . ?
O6 K3 C5 141.62(6) . 1_655 ?
O5 K3 Zn2 38.93(3) . . ?
O5 K3 O6 61.70(4) . . ?
O5 K3 C41 82.43(5) . . ?
O5 K3 C2 106.29(5) . 1_655 ?
O5 K3 C36 82.67(5) . . ?
O5 K3 C37 105.93(5) . . ?
O5 K3 C3 127.15(5) . 1_655 ?
O5 K3 C7 104.63(5) . 1_655 ?
O5 K3 C6 121.81(6) . 1_655 ?
O5 K3 C58 107.52(5) . . ?
O5 K3 C5 146.36(5) . 1_655 ?
C41 K3 C58 114.25(6) . . ?
C41 K3 C5 104.41(6) . 1_655 ?
C2 K3 C41 146.26(6) 1_655 . ?
C2 K3 C3 24.95(5) 1_655 1_655 ?
C2 K3 C58 94.51(6) 1_655 . ?
C2 K3 C5 51.02(6) 1_655 1_655 ?
C36 K3 Zn2 57.20(4) . . ?
C36 K3 C41 25.12(5) . . ?
C36 K3 C2 168.08(6) . 1_655 ?
C36 K3 C37 25.73(5) . . ?
C36 K3 C3 149.42(6) . 1_655 ?
C36 K3 C7 145.47(6) . 1_655 ?
C36 K3 C6 123.80(6) . 1_655 ?
C36 K3 C58 90.09(6) . . ?
C36 K3 C5 117.36(6) . 1_655 ?
C37 K3 Zn2 73.18(4) . . ?
C37 K3 C41 43.07(5) . . ?
C37 K3 C2 147.63(6) . 1_655 ?
C37 K3 C3 124.11(5) . 1_655 ?
C37 K3 C6 116.67(6) . 1_655 ?
C37 K3 C58 72.89(6) . . ?
C37 K3 C5 100.73(6) . 1_655 ?
C3 K3 C41 146.24(6) 1_655 . ?
C3 K3 C58 75.47(6) 1_655 . ?
C3 K3 C5 42.22(6) 1_655 1_655 ?
C7 K3 Zn2 142.62(4) 1_655 . ?
C7 K3 C41 121.08(6) 1_655 . ?
C7 K3 C2 25.47(6) 1_655 1_655 ?
C7 K3 C37 141.73(6) 1_655 . ?
C7 K3 C3 43.38(6) 1_655 1_655 ?
C7 K3 C6 25.14(6) 1_655 1_655 ?
C7 K3 C58 118.34(6) 1_655 . ?
C7 K3 C5 43.39(6) 1_655 1_655 ?
C6 K3 Zn2 159.44(5) 1_655 . ?
C6 K3 C41 102.57(6) 1_655 . ?
C6 K3 C2 44.81(6) 1_655 1_655 ?
C6 K3 C3 50.46(6) 1_655 1_655 ?
C6 K3 C58 121.27(7) 1_655 . ?
C6 K3 C5 24.75(6) 1_655 1_655 ?
C58 K3 C5 99.60(7) . 1_655 ?
Zn1 K1 C24 74.00(4) . . ?
Zn1 K1 C7 64.98(4) . . ?
Zn1 K1 C6 87.71(4) . . ?
Zn1 K1 C4 89.08(4) . . ?
Zn1 K1 C22 74.13(4) . . ?
O1 K1 Zn1 36.33(3) . . ?
O1 K1 O4 159.87(5) . . ?
O1 K1 O3 111.81(5) . . ?
O1 K1 C2 74.54(5) . . ?
O1 K1 C3 76.22(5) . . ?
O1 K1 C24 103.53(5) . . ?
O1 K1 C7 95.41(5) . . ?
O1 K1 C6 115.90(5) . . ?
O1 K1 C4 96.41(6) . . ?
O1 K1 C22 43.24(5) . . ?
O2 K1 Zn1 36.24(3) . . ?
O2 K1 O1 60.67(4) . . ?
O2 K1 O4 108.45(5) . . ?
O2 K1 O3 164.85(5) . . ?
O2 K1 C2 74.74(5) . . ?
O2 K1 C3 96.40(5) . . ?
O2 K1 C24 42.87(5) . . ?
O2 K1 C7 74.95(5) . . ?
O2 K1 C6 94.31(5) . . ?
O2 K1 C4 116.40(5) . . ?
O2 K1 C22 103.88(5) . . ?
O4 K1 Zn1 141.87(4) . . ?
O4 K1 O3 74.23(6) . . ?
O4 K1 C2 120.86(5) . . ?
O4 K1 C3 123.33(6) . . ?
O4 K1 C24 67.93(5) . . ?
O4 K1 C7 97.78(5) . . ?
O4 K1 C6 80.29(6) . . ?
O4 K1 C4 103.71(6) . . ?
O4 K1 C22 143.62(6) . . ?
O3 K1 Zn1 143.85(5) . . ?
O3 K1 C2 117.29(6) . . ?
O3 K1 C3 94.15(6) . . ?
O3 K1 C24 142.15(6) . . ?
O3 K1 C7 119.88(6) . . ?
O3 K1 C6 100.84(6) . . ?
O3 K1 C4 76.38(6) . . ?
O3 K1 C22 70.26(6) . . ?
C2 K1 Zn1 51.18(4) . . ?
C2 K1 C3 23.95(5) . . ?
C2 K1 C24 84.36(6) . . ?
C2 K1 C7 23.80(5) . . ?
C2 K1 C6 41.37(5) . . ?
C2 K1 C4 41.68(5) . . ?
C2 K1 C22 83.29(6) . . ?
C3 K1 Zn1 66.26(4) . . ?
C3 K1 C24 107.31(6) . . ?
C3 K1 C7 40.78(5) . . ?
C3 K1 C6 46.97(6) . . ?
C3 K1 C4 23.01(6) . . ?
C3 K1 C22 67.74(6) . . ?
C24 K1 C6 74.40(6) . . ?
C7 K1 C24 67.94(6) . . ?
C7 K1 C6 22.79(5) . . ?
C7 K1 C4 47.12(5) . . ?
C7 K1 C22 106.42(6) . . ?
C4 K1 C24 113.37(6) . . ?
C4 K1 C6 40.25(6) . . ?
C22 K1 C24 146.67(5) . . ?
C22 K1 C6 113.73(6) . . ?
C22 K1 C4 75.55(6) . . ?
Zn2 K4 K3 50.931(10) . . ?
Zn2 K4 C56 74.09(4) . . ?
O6 K4 Zn2 36.45(3) . . ?
O6 K4 K3 41.73(3) . . ?
O6 K4 O8 111.60(5) . . ?
O6 K4 C45 75.95(4) . . ?
O6 K4 C50 77.49(5) . . ?
O6 K4 O7 164.93(6) . . ?
O6 K4 C49 98.61(5) . . ?
O6 K4 C56 104.51(5) . . ?
O5 K4 Zn2 36.43(3) . . ?
O5 K4 K3 41.26(3) . . ?
O5 K4 O6 60.75(4) . . ?
O5 K4 O8 161.35(6) . . ?
O5 K4 C45 74.81(4) . . ?
O5 K4 C50 96.76(5) . . ?
O5 K4 O7 110.92(6) . . ?
O5 K4 C49 117.24(5) . . ?
O5 K4 C56 43.87(5) . . ?
O8 K4 Zn2 145.06(5) . . ?
O8 K4 K3 121.05(5) . . ?
O8 K4 C45 121.44(6) . . ?
O8 K4 C50 97.91(6) . . ?
O8 K4 O7 72.11(7) . . ?
O8 K4 C49 79.82(6) . . ?
O8 K4 C56 140.77(6) . . ?
C45 K4 Zn2 51.82(3) . . ?
C45 K4 K3 102.73(3) . . ?
C45 K4 C49 42.50(5) . . ?
C45 K4 C56 81.36(6) . . ?
C50 K4 Zn2 66.82(4) . . ?
C50 K4 K3 114.80(4) . . ?
C50 K4 C45 24.34(5) . . ?
C50 K4 C49 23.90(5) . . ?
C50 K4 C56 104.51(6) . . ?
O7 K4 Zn2 142.72(5) . . ?
O7 K4 K3 123.43(5) . . ?
O7 K4 C45 115.29(6) . . ?
O7 K4 C50 117.01(6) . . ?
O7 K4 C49 96.43(7) . . ?
O7 K4 C56 69.10(7) . . ?
C49 K4 Zn2 90.49(4) . . ?
C49 K4 K3 138.29(4) . . ?
C49 K4 C56 109.90(7) . . ?
C56 K4 K3 77.60(4) . . ?
Zn1 O1 K2 85.86(5) . . ?
Zn1 O1 K1 91.46(5) . . ?
K2 O1 K1 96.55(4) . . ?
C19 O1 Zn1 130.96(12) . . ?
C19 O1 K2 118.78(11) . . ?
C19 O1 K1 123.19(11) . . ?
Zn1 O2 K2 85.07(5) . . ?
Zn1 O2 K1 91.95(5) . . ?
K2 O2 K1 96.11(4) . . ?
C23 O2 Zn1 129.63(12) . . ?
C23 O2 K2 119.25(11) . . ?
C23 O2 K1 124.37(11) . . ?
Zn2 O6 K3 85.60(4) . . ?
Zn2 O6 K4 90.78(5) . . ?
K3 O6 K4 95.46(4) . . ?
C57 O6 Zn2 130.34(12) . . ?
C57 O6 K3 118.94(11) . . ?
C57 O6 K4 124.95(11) . . ?
Zn2 O5 K3 86.02(5) . . ?
Zn2 O5 K4 92.31(5) . . ?
K3 O5 K4 97.13(4) . . ?
C53 O5 Zn2 127.98(12) . . ?
C53 O5 K3 120.81(12) . . ?
C53 O5 K4 123.03(12) . . ?
C34 O4 K1 122.62(17) . . ?
C31 O4 K1 130.0(2) . . ?
C31 O4 C34 107.1(3) . . ?
C31A O4 K1 109.2(7) . . ?
C31A O4 C34A 109.9(9) . . ?
C34A O4 K1 140.9(6) . . ?
C65 O8 K4 128.93(18) . . ?
C68 O8 K4 126.0(2) . . ?
C68 O8 C65 105.0(3) . . ?
C30 O3 K1 128.44(18) . . ?
C30 O3 C27 108.0(3) . . ?
C27 O3 K1 120.6(3) . . ?
C27A O3 K1 134.1(8) . . ?
C27A O3 C30 94.8(10) . . ?
Zn2 C44 H44A 105.4(16) . . ?
Zn2 C44 H44B 105.5(14) . . ?
C45 C44 Zn2 110.84(13) . . ?
C45 C44 H44A 113.3(16) . . ?
C45 C44 H44B 112.1(14) . . ?
H44A C44 H44B 109(2) . . ?
Zn1 C1 H1A 104.7(15) . . ?
Zn1 C1 H1B 108.2(15) . . ?
C2 C1 Zn1 110.08(14) . . ?
C2 C1 H1A 109.7(15) . . ?
C2 C1 H1B 112.2(15) . . ?
H1A C1 H1B 112(2) . . ?
K3 C41 H41 113.3 . . ?
C40 C41 K3 88.09(12) . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C36 122.86(18) . . ?
C36 C41 K3 69.81(10) . . ?
C36 C41 H41 118.6 . . ?
K2 C45 K4 136.16(6) . . ?
C44 C45 K2 117.25(12) . . ?
C44 C45 K4 106.59(12) . . ?
C50 C45 K2 82.17(11) . . ?
C50 C45 K4 74.81(11) . . ?
C50 C45 C44 121.71(19) . . ?
C50 C45 C46 116.11(18) . . ?
C46 C45 K2 71.57(11) . . ?
C46 C45 K4 85.74(12) . . ?
C46 C45 C44 122.14(19) . . ?
O2 C23 C24 109.18(16) . . ?
O2 C23 C26 111.51(16) . . ?
O2 C23 C25 109.53(16) . . ?
C24 C23 C26 109.48(18) . . ?
C24 C23 C25 108.33(18) . . ?
C26 C23 C25 108.75(17) . . ?
C41 C40 C39 118.96(19) . . ?
C41 C40 C43 120.15(18) . . ?
C39 C40 C43 120.89(19) . . ?
O6 C57 C60 111.86(17) . . ?
O6 C57 C59 109.42(16) . . ?
O6 C57 C58 108.98(16) . . ?
C60 C57 C59 109.21(18) . . ?
C60 C57 C58 108.99(19) . . ?
C59 C57 C58 108.30(18) . . ?
K3 C2 K1 135.56(7) 1_455 . ?
C1 C2 K3 116.83(13) . 1_455 ?
C1 C2 K1 107.34(12) . . ?
C3 C2 K3 80.75(11) . 1_455 ?
C3 C2 K1 79.51(12) . . ?
C3 C2 C1 122.9(2) . . ?
C7 C2 K3 73.73(11) . 1_455 ?
C7 C2 K1 79.78(12) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 115.7(2) . . ?
O5 C53 C54 111.30(17) . . ?
O5 C53 C56 109.19(17) . . ?
O5 C53 C55 109.44(17) . . ?
C54 C53 C56 109.10(19) . . ?
C54 C53 C55 109.29(18) . . ?
C55 C53 C56 108.48(19) . . ?
K2 C16 H16 108.7 . . ?
C11 C16 K2 75.56(11) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 K2 86.74(13) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C11 122.81(19) . . ?
O1 C19 K2 40.82(8) . . ?
O1 C19 C20 109.51(16) . . ?
O1 C19 C22 109.60(17) . . ?
O1 C19 C21 111.33(17) . . ?
C20 C19 K2 68.99(11) . . ?
C22 C19 K2 127.57(15) . . ?
C22 C19 C20 107.79(18) . . ?
C21 C19 K2 121.11(13) . . ?
C21 C19 C20 109.01(18) . . ?
C21 C19 C22 109.53(19) . . ?
K2 C50 H50 117.3 . . ?
K4 C50 K2 134.73(7) . . ?
K4 C50 H50 107.6 . . ?
C45 C50 K2 73.42(11) . . ?
C45 C50 K4 80.85(11) . . ?
C45 C50 H50 118.7 . . ?
C49 C50 K2 81.11(13) . . ?
C49 C50 K4 82.43(13) . . ?
C49 C50 C45 122.7(2) . . ?
C49 C50 H50 118.7 . . ?
C61 O7 K4 122.3(2) . . ?
C64 O7 K4 132.4(2) . . ?
C64 O7 C61 104.9(3) . . ?
C16 C11 K2 78.70(11) . . ?
C16 C11 C12 116.19(19) . . ?
C16 C11 C10 121.49(19) . . ?
C12 C11 K2 85.88(12) . . ?
C12 C11 C10 122.2(2) . . ?
C10 C11 K2 101.60(12) . . ?
C16 C15 K2 69.26(11) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 C18 120.2(2) . . ?
C14 C15 K2 86.00(13) . . ?
C14 C15 C18 120.8(2) . . ?
C18 C15 K2 113.52(15) . . ?
C41 C36 K3 85.06(12) . . ?
C41 C36 C35 122.08(19) . . ?
C37 C36 K3 79.50(11) . . ?
C37 C36 C41 115.87(18) . . ?
C37 C36 C35 121.97(19) . . ?
C35 C36 K3 101.89(12) . . ?
K2 C12 H12 113.5 . . ?
C11 C12 K2 69.28(11) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 K2 88.21(13) . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 H12 118.8 . . ?
C37 C38 K3 68.79(11) . . ?
C37 C38 C39 119.29(19) . . ?
C37 C38 C42 120.14(19) . . ?
C39 C38 K3 84.90(12) . . ?
C39 C38 C42 120.6(2) . . ?
C42 C38 K3 115.84(14) . . ?
K3 C37 H37 109 . . ?
C36 C37 K3 74.77(11) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 K3 87.16(13) . . ?
C38 C37 C36 122.55(19) . . ?
C38 C37 H37 118.7 . . ?
K3 C3 K1 130.85(8) 1_455 . ?
K3 C3 H3 115.9 1_455 . ?
K1 C3 H3 112.6 . . ?
C2 C3 K3 74.31(11) . 1_455 ?
C2 C3 K1 76.54(12) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 K3 81.46(13) . 1_455 ?
C4 C3 K1 82.21(14) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C12 C13 C17 120.1(2) . . ?
C14 C13 C12 119.20(19) . . ?
C14 C13 C17 120.7(2) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C39 C38 120.40(19) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
Zn1 C10 H10A 104.9(16) . . ?
Zn1 C10 H10B 104.8(15) . . ?
C11 C10 Zn1 115.26(14) . . ?
C11 C10 H10A 109.7(16) . . ?
C11 C10 H10B 113.1(15) . . ?
H10A C10 H10B 109(2) . . ?
C19 C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
K4 C49 K2 128.00(7) . . ?
C50 C49 K2 75.39(13) . . ?
C50 C49 K4 73.67(12) . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 C52 119.6(2) . . ?
C48 C49 K2 73.68(14) . . ?
C48 C49 K4 86.15(14) . . ?
C48 C49 C52 121.6(2) . . ?
C52 C49 K2 121.59(16) . . ?
C52 C49 K4 109.91(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
K2 C46 H46 108.7 . . ?
C45 C46 K2 83.05(11) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 K2 79.22(13) . . ?
C47 C46 C45 122.7(2) . . ?
C47 C46 H46 118.6 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
K3 C7 K1 137.58(7) 1_455 . ?
K3 C7 H7 110.4 1_455 . ?
K1 C7 H7 111.8 . . ?
C2 C7 K3 80.80(12) . 1_455 ?
C2 C7 K1 76.42(12) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 K3 80.06(13) . 1_455 ?
C6 C7 K1 83.14(14) . . ?
C6 C7 C2 123.1(2) . . ?
C6 C7 H7 118.4 . . ?
Zn2 C35 H35A 102.0(15) . . ?
Zn2 C35 H35B 103.5(14) . . ?
C36 C35 Zn2 115.17(14) . . ?
C36 C35 H35A 111.8(15) . . ?
C36 C35 H35B 111.6(14) . . ?
H35A C35 H35B 112(2) . . ?
K3 C6 K1 130.40(8) 1_455 . ?
C7 C6 K3 74.81(13) . 1_455 ?
C7 C6 K1 74.07(13) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C9 119.3(2) . . ?
C5 C6 K3 82.92(15) . 1_455 ?
C5 C6 K1 79.46(15) . . ?
C5 C6 C9 121.9(2) . . ?
C9 C6 K3 110.12(19) . 1_455 ?
C9 C6 K1 118.61(18) . . ?
K3 C4 K1 124.83(7) 1_455 . ?
C3 C4 K3 74.69(13) . 1_455 ?
C3 C4 K1 74.79(13) . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 K3 75.82(14) . 1_455 ?
C5 C4 K1 80.58(14) . . ?
C5 C4 C8 120.6(3) . . ?
C8 C4 K3 120.51(18) . 1_455 ?
C8 C4 K1 114.48(17) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C47 K2 75.20(12) . . ?
C46 C47 C51 119.0(2) . . ?
C48 C47 K2 84.31(14) . . ?
C48 C47 C46 118.7(2) . . ?
C48 C47 C51 122.3(2) . . ?
C51 C47 K2 107.60(17) . . ?
K2 C48 H48 117.3 . . ?
C49 C48 K2 82.63(14) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 K2 71.12(14) . . ?
C47 C48 C49 121.0(2) . . ?
C47 C48 H48 119.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56A 109.5 . . ?
H56C C56 H56B 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
K3 C55 H55A 66.6 . . ?
K3 C55 H55B 165.9 . . ?
K3 C55 H55C 61.7 . . ?
C53 C55 K3 84.38(11) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
K3 C5 H5 118.3 1_455 . ?
C6 C5 K3 72.33(14) . 1_455 ?
C6 C5 H5 119.8 . . ?
C4 C5 K3 80.36(15) . 1_455 ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H66A C66 H66B 109 . . ?
C67 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C67 C66 C65 104.1(3) . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C66 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
C66 C67 C68 104.7(3) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
O8 C65 C66 106.7(3) . . ?
O8 C65 H65A 110.4 . . ?
O8 C65 H65B 110.4 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
O8 C68 C67 107.2(3) . . ?
O8 C68 H68A 110.3 . . ?
O8 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
H29A C29 H29B 108.7 . . ?
H29C C29 H29D 110 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C30 C29 H29C 112.4 . . ?
C30 C29 H29D 112.4 . . ?
C30 C29 C28A 96.6(8) . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C28 C29 C30 106.2(3) . . ?
C28A C29 H29C 112.4 . . ?
C28A C29 H29D 112.4 . . ?
H33A C33 H33B 109.3 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C34 C33 C32 101.2(3) . . ?
O3 C30 C29 109.4(3) . . ?
O3 C30 H30A 109.8 . . ?
O3 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C31 C32 C33 103.1(3) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
O4 C34 C33 108.0(3) . . ?
O4 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
H62A C62 H62B 109.2 . . ?
C61 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C63 C62 C61 102.6(4) . . ?
O7 C61 C62 109.0(3) . . ?
O7 C61 H61A 109.9 . . ?
O7 C61 H61B 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C29 C28 C27 103.1(5) . . ?
H28A C28 H28B 109.1 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
O3 C27 C28 105.3(3) . . ?
O3 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C62 C63 H63A 111 . . ?
C62 C63 H63B 111 . . ?
C62 C63 C64 104.0(4) . . ?
H63A C63 H63B 109 . . ?
C64 C63 H63A 111 . . ?
C64 C63 H63B 111 . . ?
O7 C64 C63 111.3(4) . . ?
O7 C64 H64A 109.4 . . ?
O7 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108 . . ?
O4 C31 C32 109.7(3) . . ?
O4 C31 H31A 109.7 . . ?
O4 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O4 C31A H31C 109.2 . . ?
O4 C31A H31D 109.2 . . ?
O4 C31A C32A 112.0(14) . . ?
H31C C31A H31D 107.9 . . ?
C32A C31A H31C 109.2 . . ?
C32A C31A H31D 109.2 . . ?
O4 C34A H34C 110.6 . . ?
O4 C34A H34D 110.6 . . ?
O4 C34A C33A 105.7(13) . . ?
H34C C34A H34D 108.7 . . ?
C33A C34A H34C 110.6 . . ?
C33A C34A H34D 110.6 . . ?
C31A C32A H32C 112 . . ?
C31A C32A H32D 112 . . ?
C31A C32A C33A 98.8(14) . . ?
H32C C32A H32D 109.7 . . ?
C33A C32A H32C 112 . . ?
C33A C32A H32D 112 . . ?
C34A C33A C32A 105.9(13) . . ?
C34A C33A H33C 110.6 . . ?
C34A C33A H33D 110.6 . . ?
C32A C33A H33C 110.6 . . ?
C32A C33A H33D 110.6 . . ?
H33C C33A H33D 108.7 . . ?
C29 C28A H28C 110.6 . . ?
C29 C28A H28D 110.6 . . ?
H28C C28A H28D 108.7 . . ?
C27A C28A C29 105.8(14) . . ?
C27A C28A H28C 110.6 . . ?
C27A C28A H28D 110.6 . . ?
O3 C27A H27C 109.5 . . ?
O3 C27A H27D 109.5 . . ?
C28A C27A O3 110.7(16) . . ?
C28A C27A H27C 109.5 . . ?
C28A C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?
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
Zn2 K3 3.2198(5) . ?
Zn2 K4 3.4125(5) . ?
Zn2 O6 2.0277(13) . ?
Zn2 O5 2.0281(13) . ?
Zn2 C44 2.112(2) . ?
Zn2 C35 2.108(2) . ?
Zn1 K2 3.2094(5) . ?
Zn1 K1 3.4216(5) . ?
Zn1 O1 2.0279(13) . ?
Zn1 O2 2.0240(13) . ?
Zn1 C1 2.104(2) . ?
Zn1 C10 2.102(2) . ?
K2 O1 2.6381(14) . ?
K2 O2 2.6708(14) . ?
K2 C45 3.2619(19) . ?
K2 C16 3.175(2) . ?
K2 C11 3.1353(19) . ?
K2 C12 3.343(2) . ?
K2 C20 3.313(2) . ?
K2 C25 3.348(2) . ?
K2 C46 3.117(2) . ?
K2 C47 3.168(2) . ?
K2 C48 3.331(2) . ?
K3 O6 2.6616(14) . ?
K3 O5 2.6455(14) . ?
K3 C41 3.3134(19) . ?
K3 C2 3.2230(19) 1_655 ?
K3 C36 3.1214(19) . ?
K3 C37 3.181(2) . ?
K3 C3 3.304(2) 1_655 ?
K3 C7 3.134(2) 1_655 ?
K3 C6 3.199(2) 1_655 ?
K3 C58 3.319(2) . ?
K3 C5 3.332(3) 1_655 ?
K1 O1 2.7047(14) . ?
K1 O2 2.6907(14) . ?
K1 O4 2.8909(18) . ?
K1 O3 2.963(2) . ?
K1 C2 3.382(2) . ?
K1 C3 3.420(2) . ?
K1 C24 3.515(2) . ?
K1 C7 3.424(2) . ?
K1 C6 3.536(3) . ?
K1 C4 3.511(2) . ?
K1 C22 3.502(3) . ?
K4 O6 2.7173(14) . ?
K4 O5 2.6640(14) . ?
K4 O8 2.8331(19) . ?
K4 C45 3.3677(19) . ?
K4 C50 3.292(2) . ?
K4 O7 2.962(3) . ?
K4 C49 3.400(2) . ?
K4 C56 3.452(3) . ?
O1 C19 1.407(2) . ?
O2 C23 1.406(2) . ?
O6 C57 1.405(2) . ?
O5 C53 1.404(2) . ?
O4 C34 1.400(4) . ?
O4 C31 1.392(5) . ?
O4 C31A 1.349(18) . ?
O4 C34A 1.374(16) . ?
O8 C65 1.418(4) . ?
O8 C68 1.407(4) . ?
O3 C30 1.423(4) . ?
O3 C27 1.451(5) . ?
O3 C27A 1.386(17) . ?
C44 C45 1.458(3) . ?
C44 H44A 0.94(3) . ?
C44 H44B 1.02(3) . ?
C1 C2 1.453(3) . ?
C1 H1A 0.96(3) . ?
C1 H1B 0.97(3) . ?
C41 H41 0.95 . ?
C41 C40 1.389(3) . ?
C41 C36 1.412(3) . ?
C45 C50 1.406(3) . ?
C45 C46 1.408(3) . ?
C23 C24 1.530(3) . ?
C23 C26 1.537(3) . ?
C23 C25 1.540(3) . ?
C40 C39 1.393(3) . ?
C40 C43 1.518(3) . ?
C57 C60 1.527(3) . ?
C57 C59 1.529(3) . ?
C57 C58 1.549(3) . ?
C2 C3 1.412(3) . ?
C2 C7 1.404(3) . ?
C53 C54 1.526(3) . ?
C53 C56 1.537(3) . ?
C53 C55 1.535(3) . ?
C16 H16 0.95 . ?
C16 C11 1.406(3) . ?
C16 C15 1.381(3) . ?
C19 C20 1.537(3) . ?
C19 C22 1.533(3) . ?
C19 C21 1.531(3) . ?
C50 H50 0.95 . ?
C50 C49 1.390(3) . ?
O7 C61 1.410(4) . ?
O7 C64 1.392(5) . ?
C11 C12 1.408(3) . ?
C11 C10 1.460(3) . ?
C15 C14 1.401(3) . ?
C15 C18 1.517(3) . ?
C36 C37 1.404(3) . ?
C36 C35 1.466(3) . ?
C12 H12 0.95 . ?
C12 C13 1.392(3) . ?
C38 C37 1.391(3) . ?
C38 C39 1.395(3) . ?
C38 C42 1.508(3) . ?
C37 H37 0.95 . ?
C3 H3 0.95 . ?
C3 C4 1.385(4) . ?
C13 C14 1.391(3) . ?
C13 C17 1.515(3) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C24 H24C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C39 H39 0.95 . ?
C10 H10A 0.93(3) . ?
C10 H10B 0.98(3) . ?
C20 H20C 0.98 . ?
C20 H20B 0.98 . ?
C20 H20A 0.98 . ?
C14 H14 0.95 . ?
C49 C48 1.395(4) . ?
C49 C52 1.510(4) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C46 H46 0.95 . ?
C46 C47 1.392(3) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C7 H7 0.95 . ?
C7 C6 1.380(3) . ?
C35 H35A 0.95(3) . ?
C35 H35B 1.00(2) . ?
C6 C5 1.406(4) . ?
C6 C9 1.506(4) . ?
C4 C5 1.388(4) . ?
C4 C8 1.512(3) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C47 C48 1.392(4) . ?
C47 C51 1.519(4) . ?
C48 H48 0.95 . ?
C58 H58A 0.98 . ?
C58 H58C 0.98 . ?
C58 H58B 0.98 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C5 H5 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C66 C67 1.487(5) . ?
C66 C65 1.516(5) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C67 C68 1.512(4) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 H29C 0.99 . ?
C29 H29D 0.99 . ?
C29 C30 1.490(5) . ?
C29 C28 1.459(7) . ?
C29 C28A 1.522(18) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 C32 1.494(5) . ?
C33 C34 1.488(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C31 1.486(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C62 C61 1.482(5) . ?
C62 C63 1.452(6) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C27 1.562(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C64 1.468(6) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C31A C32A 1.487(4) . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?
C34A C33A 1.487(4) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C32A C33A 1.493(5) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C28A C27A 1.30(3) . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
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
Zn2 O6 C57 C60 -2.8(2) . . . . ?
Zn2 O6 C57 C59 -123.95(17) . . . . ?
Zn2 O6 C57 C58 117.80(18) . . . . ?
Zn2 O5 C53 C54 1.6(2) . . . . ?
Zn2 O5 C53 C56 122.14(18) . . . . ?
Zn2 O5 C53 C55 -119.26(17) . . . . ?
Zn2 C44 C45 K2 176.72(7) . . . . ?
Zn2 C44 C45 K4 -3.23(16) . . . . ?
Zn2 C44 C45 C50 -85.3(2) . . . . ?
Zn2 C44 C45 C46 92.2(2) . . . . ?
Zn1 O1 C19 K2 -111.57(17) . . . . ?
Zn1 O1 C19 C20 -118.83(16) . . . . ?
Zn1 O1 C19 C22 123.13(17) . . . . ?
Zn1 O1 C19 C21 1.8(2) . . . . ?
Zn1 O2 C23 C24 -126.42(16) . . . . ?
Zn1 O2 C23 C26 -5.3(2) . . . . ?
Zn1 O2 C23 C25 115.12(17) . . . . ?
Zn1 C1 C2 K3 -173.40(8) . . . 1_455 ?
Zn1 C1 C2 K1 1.57(17) . . . . ?
Zn1 C1 C2 C3 90.1(2) . . . . ?
Zn1 C1 C2 C7 -86.8(2) . . . . ?
K2 O1 C19 C20 -7.3(2) . . . . ?
K2 O1 C19 C22 -125.30(16) . . . . ?
K2 O1 C19 C21 113.37(16) . . . . ?
K2 O2 C23 C24 123.96(15) . . . . ?
K2 O2 C23 C26 -114.94(15) . . . . ?
K2 O2 C23 C25 5.5(2) . . . . ?
K2 C45 C50 K4 -142.35(5) . . . . ?
K2 C45 C50 C49 -67.52(19) . . . . ?
K2 C45 C46 C47 72.41(19) . . . . ?
K2 C16 C11 C12 -79.64(15) . . . . ?
K2 C16 C11 C10 96.78(17) . . . . ?
K2 C16 C15 C14 72.81(19) . . . . ?
K2 C16 C15 C18 -105.9(2) . . . . ?
K2 C50 C49 K4 -137.68(6) . . . . ?
K2 C50 C49 C48 -61.6(2) . . . . ?
K2 C50 C49 C52 118.3(2) . . . . ?
K2 C11 C12 C13 -73.82(19) . . . . ?
K2 C11 C10 Zn1 1.46(17) . . . . ?
K2 C15 C14 C13 64.2(2) . . . . ?
K2 C12 C13 C14 -62.7(2) . . . . ?
K2 C12 C13 C17 118.6(2) . . . . ?
K2 C49 C48 C47 -62.7(2) . . . . ?
K2 C46 C47 C48 74.8(2) . . . . ?
K2 C46 C47 C51 -102.2(2) . . . . ?
K2 C47 C48 C49 68.7(2) . . . . ?
K3 O6 C57 C60 -113.54(16) . . . . ?
K3 O6 C57 C59 125.30(16) . . . . ?
K3 O6 C57 C58 7.0(2) . . . . ?
K3 O5 C53 C54 112.93(16) . . . . ?
K3 O5 C53 C56 -126.57(17) . . . . ?
K3 O5 C53 C55 -8.0(2) . . . . ?
K3 C41 C40 C39 63.93(18) . . . . ?
K3 C41 C40 C43 -117.08(18) . . . . ?
K3 C41 C36 C37 -75.81(15) . . . . ?
K3 C41 C36 C35 100.94(18) . . . . ?
K3 C2 C3 K1 139.98(6) 1_455 . . . ?
K3 C2 C3 C4 68.6(2) 1_455 . . . ?
K3 C2 C7 K1 -143.94(5) 1_455 . . . ?
K3 C2 C7 C6 -71.7(2) 1_455 . . . ?
K3 C36 C37 C38 -76.42(19) . . . . ?
K3 C36 C35 Zn2 3.15(17) . . . . ?
K3 C38 C37 C36 69.89(17) . . . . ?
K3 C38 C39 C40 -63.85(19) . . . . ?
K3 C3 C4 K1 133.48(6) 1_455 . . . ?
K3 C3 C4 C5 63.7(2) 1_455 . . . ?
K3 C3 C4 C8 -116.7(2) 1_455 . . . ?
K3 C7 C6 K1 -140.89(6) 1_455 . . . ?
K3 C7 C6 C5 -72.8(2) 1_455 . . . ?
K3 C7 C6 C9 104.9(2) 1_455 . . . ?
K3 C6 C5 C4 -67.0(2) 1_455 . . . ?
K3 C4 C5 C6 62.8(2) 1_455 . . . ?
K1 O1 C19 K2 120.97(15) . . . . ?
K1 O1 C19 C20 113.72(15) . . . . ?
K1 O1 C19 C22 -4.3(2) . . . . ?
K1 O1 C19 C21 -125.66(15) . . . . ?
K1 O2 C23 C24 1.9(2) . . . . ?
K1 O2 C23 C26 123.00(15) . . . . ?
K1 O2 C23 C25 -116.57(16) . . . . ?
K1 O4 C34 C33 151.9(3) . . . . ?
K1 O4 C31 C32 -171.5(3) . . . . ?
K1 O4 C31A C32A 176.6(17) . . . . ?
K1 O4 C34A C33A 164.8(12) . . . . ?
K1 O3 C30 C29 -156.0(2) . . . . ?
K1 O3 C27 C28 142.2(5) . . . . ?
K1 O3 C27A C28A 149.7(13) . . . . ?
K1 C2 C3 K3 -139.98(6) . . . 1_455 ?
K1 C2 C3 C4 -71.3(2) . . . . ?
K1 C2 C7 K3 143.94(5) . . . 1_455 ?
K1 C2 C7 C6 72.3(2) . . . . ?
K1 C3 C4 K3 -133.48(6) . . . 1_455 ?
K1 C3 C4 C5 -69.8(2) . . . . ?
K1 C3 C4 C8 109.8(2) . . . . ?
K1 C7 C6 K3 140.89(6) . . . 1_455 ?
K1 C7 C6 C5 68.0(2) . . . . ?
K1 C7 C6 C9 -114.3(2) . . . . ?
K1 C6 C5 K3 133.43(6) . . . 1_455 ?
K1 C6 C5 C4 66.4(2) . . . . ?
K1 C4 C5 K3 -129.73(5) . . . 1_455 ?
K1 C4 C5 C6 -66.9(2) . . . . ?
K4 O6 C57 C60 125.19(15) . . . . ?
K4 O6 C57 C59 4.0(2) . . . . ?
K4 O6 C57 C58 -114.22(16) . . . . ?
K4 O5 C53 C54 -123.01(15) . . . . ?
K4 O5 C53 C56 -2.5(2) . . . . ?
K4 O5 C53 C55 116.09(16) . . . . ?
K4 O8 C65 C66 140.9(2) . . . . ?
K4 O8 C68 C67 -142.1(3) . . . . ?
K4 C45 C50 K2 142.35(5) . . . . ?
K4 C45 C50 C49 74.83(19) . . . . ?
K4 C45 C46 K2 -141.93(5) . . . . ?
K4 C45 C46 C47 -69.5(2) . . . . ?
K4 C50 C49 K2 137.68(6) . . . . ?
K4 C50 C49 C48 76.0(2) . . . . ?
K4 C50 C49 C52 -104.0(2) . . . . ?
K4 O7 C61 C62 -154.1(3) . . . . ?
K4 O7 C64 C63 170.4(4) . . . . ?
K4 C49 C48 K2 131.51(5) . . . . ?
K4 C49 C48 C47 68.8(2) . . . . ?
O5 C53 C55 K3 5.37(15) . . . . ?
O4 C31A C32A C33A 20(3) . . . . ?
O4 C34A C33A C32A 26(3) . . . . ?
C44 C45 C50 K2 -117.29(18) . . . . ?
C44 C45 C50 K4 100.36(17) . . . . ?
C44 C45 C50 C49 175.19(19) . . . . ?
C44 C45 C46 K2 111.14(17) . . . . ?
C44 C45 C46 C47 -176.45(19) . . . . ?
C1 C2 C3 K3 116.06(19) . . . 1_455 ?
C1 C2 C3 K1 -103.95(18) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C1 C2 C7 K3 -111.89(18) . . . 1_455 ?
C1 C2 C7 K1 104.17(18) . . . . ?
C1 C2 C7 C6 176.4(2) . . . . ?
C41 C40 C39 C38 2.4(3) . . . . ?
C41 C36 C37 K3 79.22(15) . . . . ?
C41 C36 C37 C38 2.8(3) . . . . ?
C41 C36 C35 Zn2 -88.5(2) . . . . ?
C45 C50 C49 K2 63.69(18) . . . . ?
C45 C50 C49 K4 -73.99(18) . . . . ?
C45 C50 C49 C48 2.1(3) . . . . ?
C45 C50 C49 C52 -178.0(2) . . . . ?
C45 C46 C47 K2 -74.41(19) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
C45 C46 C47 C51 -176.6(2) . . . . ?
C40 C41 C36 K3 73.75(18) . . . . ?
C40 C41 C36 C37 -2.1(3) . . . . ?
C40 C41 C36 C35 174.69(19) . . . . ?
C2 C3 C4 K3 -65.05(19) . . . 1_455 ?
C2 C3 C4 K1 68.44(19) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C8 178.2(2) . . . . ?
C2 C7 C6 K3 72.04(19) . . . 1_455 ?
C2 C7 C6 K1 -68.85(19) . . . . ?
C2 C7 C6 C5 -0.8(4) . . . . ?
C2 C7 C6 C9 176.9(2) . . . . ?
C16 C11 C12 K2 75.27(15) . . . . ?
C16 C11 C12 C13 1.5(3) . . . . ?
C16 C11 C10 Zn1 -82.3(2) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C50 C45 C46 K2 -71.14(16) . . . . ?
C50 C45 C46 C47 1.3(3) . . . . ?
C50 C49 C48 K2 62.53(19) . . . . ?
C50 C49 C48 C47 -0.2(4) . . . . ?
C11 C16 C15 K2 -70.49(17) . . . . ?
C11 C16 C15 C14 2.3(3) . . . . ?
C11 C16 C15 C18 -176.4(2) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C17 -177.4(2) . . . . ?
C15 C16 C11 K2 76.36(19) . . . . ?
C15 C16 C11 C12 -3.3(3) . . . . ?
C15 C16 C11 C10 173.14(19) . . . . ?
C36 C41 C40 C39 -0.4(3) . . . . ?
C36 C41 C40 C43 178.55(19) . . . . ?
C12 C11 C10 Zn1 93.9(2) . . . . ?
C12 C13 C14 C15 -2.3(3) . . . . ?
C37 C36 C35 Zn2 88.1(2) . . . . ?
C37 C38 C39 C40 -1.7(3) . . . . ?
C3 C2 C7 K3 70.94(16) . . . 1_455 ?
C3 C2 C7 K1 -73.00(16) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C4 C5 K3 -63.1(2) . . . 1_455 ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C39 C38 C37 K3 -70.91(19) . . . . ?
C39 C38 C37 C36 -1.0(3) . . . . ?
C10 C11 C12 K2 -101.12(18) . . . . ?
C10 C11 C12 C13 -174.93(19) . . . . ?
C54 C53 C55 K3 -116.74(15) . . . . ?
C46 C45 C50 K2 64.99(15) . . . . ?
C46 C45 C50 K4 -77.36(16) . . . . ?
C46 C45 C50 C49 -2.5(3) . . . . ?
C46 C47 C48 K2 -69.69(19) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C43 C40 C39 C38 -176.6(2) . . . . ?
C7 C2 C3 K3 -66.82(16) . . . 1_455 ?
C7 C2 C3 K1 73.16(16) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C7 C6 C5 K3 68.3(2) . . . 1_455 ?
C7 C6 C5 C4 1.3(4) . . . . ?
C35 C36 C37 K3 -97.54(17) . . . . ?
C35 C36 C37 C38 -173.97(19) . . . . ?
C56 C53 C55 K3 124.41(16) . . . . ?
C42 C38 C37 K3 108.4(2) . . . . ?
C42 C38 C37 C36 178.3(2) . . . . ?
C42 C38 C39 C40 179.1(2) . . . . ?
C17 C13 C14 C15 176.4(2) . . . . ?
C18 C15 C14 C13 179.3(2) . . . . ?
C52 C49 C48 K2 -117.4(2) . . . . ?
C52 C49 C48 C47 179.8(2) . . . . ?
C51 C47 C48 K2 107.3(2) . . . . ?
C51 C47 C48 C49 175.9(2) . . . . ?
C9 C6 C5 K3 -109.3(3) . . . 1_455 ?
C9 C6 C5 C4 -176.3(3) . . . . ?
C8 C4 C5 K3 117.3(2) . . . 1_455 ?
C8 C4 C5 C6 -179.9(2) . . . . ?
C66 C67 C68 O8 -19.5(4) . . . . ?
C67 C66 C65 O8 22.3(4) . . . . ?
C65 O8 C68 C67 34.0(4) . . . . ?
C65 C66 C67 C68 -1.7(4) . . . . ?
C68 O8 C65 C66 -35.1(4) . . . . ?
C29 C28 C27 O3 28.0(8) . . . . ?
C29 C28A C27A O3 38(3) . . . . ?
C33 C32 C31 O4 18.1(6) . . . . ?
C30 O3 C27 C28 -19.6(7) . . . . ?
C30 O3 C27A C28A -49(2) . . . . ?
C30 C29 C28 C27 -25.4(7) . . . . ?
C30 C29 C28A C27A -8(2) . . . . ?
C32 C33 C34 O4 33.0(5) . . . . ?
C34 O4 C31 C32 2.5(6) . . . . ?
C34 C33 C32 C31 -29.6(5) . . . . ?
C62 C63 C64 O7 -15.5(7) . . . . ?
C61 O7 C64 C63 -2.6(7) . . . . ?
C61 C62 C63 C64 25.7(6) . . . . ?
C28 C29 C30 O3 14.6(6) . . . . ?
C27 O3 C30 C29 4.0(6) . . . . ?
C63 C62 C61 O7 -29.2(6) . . . . ?
C64 O7 C61 C62 19.8(6) . . . . ?
C31 O4 C34 C33 -22.6(5) . . . . ?
C31A O4 C34A C33A -13(2) . . . . ?
C31A C32A C33A C34A -27(3) . . . . ?
C34A O4 C31A C32A -5(3) . . . . ?
C28A C29 C30 O3 -21.3(11) . . . . ?
C27A O3 C30 C29 40.6(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.9993 -0.9998 0.0194 -0.0034 -0.0428
0.0001 0.9993 0.9998 -0.0194 0.0034 0.0428
-0.9998 -0.0004 0.9992 0.0353 -0.0018 0.0422
-0.9999 -0.9997 -0.0006 0.0547 -0.0052 -0.0006
0.9999 0.9997 0.0006 -0.0547 0.0052 0.0006
-0.9996 -1.0003 0.9991 0.0499 0.0172 0.0308
0.0002 -0.9999 0 0.0146 0.0191 -0.0114
-0.0002 0.9999 0 -0.0146 -0.0191 0.0114
0.0005 -1.0004 0.9997 0.0098 0.0415 0.02
-0.0005 1.0004 -0.9997 -0.0098 -0.0415 -0.02
0.0003 -0.0005 0.9997 -0.0048 0.0225 0.0314
-0.0003 0.0005 -0.9997 0.0048 -0.0225 -0.0314
1.0007 -1.0006 1.0002 -0.0304 0.0658 0.0092
1.0003 -1.0001 0.0005 -0.0255 0.0434 -0.0222
-1.0003 1.0001 -0.0005 0.0255 -0.0434 0.0222
-1 0.9995 0.9992 0.0207 -0.0209 0.0536
1 -0.9995 -0.9992 -0.0207 0.0209 -0.0536
1.0005 -0.0007 1.0003 -0.045 0.0468 0.0206
1.0001 -0.0002 0.0006 -0.0401 0.0243 -0.0108
-1.0001 0.0002 -0.0006 0.0401 -0.0243 0.0108
1.0003 0.9992 1.0003 -0.0596 0.0277 0.032
-1.0003 -0.9992 -1.0003 0.0596 -0.0277 -0.032
9.9993 26.9899 10.0039 -0.8437 -0.0471 0.5134
9.9909 26.0048 -16.989 -0.6985 -0.6348 -0.3462
-1.0038 34.9909 9.9982 -0.5191 -0.4667 0.7234
-13.0087 28.0014 -4.005 0.1323 -0.9394 0.3336
-8.0105 20.0085 -16.9991 0.1113 -0.9576 -0.2199
