#------------------------------------------------------------------------------
#$Date: 2022-04-12 00:59:23 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129968.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_7129968
loop_
_publ_author_name
'Mastropierro, Pasquale'
'Kennedy, Alan R.'
'Hevia, Eva'
_publ_section_title
;
 Metallation of sensitive fluoroarenes using a potassium TMP-zincate
 supported by a silyl(bis)amido ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00979J
_journal_year                    2022
_chemical_formula_moiety         'C102 H136 F4 K2 N4 O6 Si2 Zn2, 2(C4 H8 O)'
_chemical_formula_sum            'C110 H152 F4 K2 N4 O8 Si2 Zn2'
_chemical_formula_weight         1999.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-06T20:57:19-00:00
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0495(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.14746(7)
_cell_length_b                   29.80377(15)
_cell_length_c                   15.17589(8)
_cell_measurement_reflns_used    67574
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.598
_cell_measurement_theta_min      2.965
_cell_volume                     5305.84(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_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    -63.00  -2.00   0.50    0.80    --  -23.00 111.00  -5.00  122
  2  ω     24.00  88.00   0.50    0.80    --   47.95-111.00 -99.00  128
  3  ω     42.00 108.00   0.50    3.00    --  113.25-111.00 -99.00  132
  4  ω    -95.00   0.00   0.50    0.80    --  -23.00 -77.00  60.00  190
  5  ω    -36.00  50.00   0.50    0.80    --  -23.00  38.00 120.00  172
  6  ω    -39.00  50.00   0.50    0.80    --  -23.00  61.00-180.00  178
  7  ω    -26.00  23.00   0.50    0.80    --   47.95 -19.00-180.00   98
  8  ω     -1.00  81.00   0.50    0.80    --   47.95 -99.00 -30.00  164
  9  ω     -1.00  81.00   0.50    0.80    --   47.95 -99.00-150.00  164
 10  ω    -25.00  40.00   0.50    0.80    --   47.95 -38.00-120.00  130
 11  ω    -24.00  71.00   0.50    0.80    --   47.95 -77.00 -60.00  190
 12  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00-120.00   52
 13  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00 -90.00   52
 14  ω     97.00 177.00   0.50    3.00    --  113.25  61.00-180.00  160
 15  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00-180.00   52
 16  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00  30.00  128
 17  ω    101.00 177.00   0.50    3.00    --  113.25  45.00-150.00  152
 18  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00  90.00  128
 19  ω    101.00 177.00   0.50    3.00    --  113.25  45.00 -60.00  152
 20  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 -90.00  128
 21  ω    101.00 177.00   0.50    3.00    --  113.25  45.00  30.00  152
 22  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00   0.00  128
 23  ω    101.00 177.00   0.50    3.00    --  113.25  30.00 -90.00  152
 24  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00-180.00  128
 25  ω     42.00 108.00   0.50    3.00    --  113.25-108.00  88.69  132
 26  ω     95.00 177.00   0.50    3.00    --  113.25  67.00 100.80  164
 27  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00 -60.00   52
 28  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00 -30.00   52
 29  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 150.00  128
 30  ω     42.00 109.00   0.50    3.00    --  113.25-115.00  23.26  134
 31  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00 150.00   52
 32  ω     91.00 177.00   0.50    3.00    --  113.25  77.00 122.08  172
 33  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00-120.00  128
 34  ω     95.00 177.00   0.50    3.00    --  113.25  67.00 -30.97  164
 35  ω     97.00 177.00   0.50    3.00    --  113.25  61.00  90.00  160
 36  ω    101.00 177.00   0.50    3.00    --  113.25  45.00  60.00  152
 37  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 -60.00  128
 38  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00-150.00  128
 39  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00-150.00   52
 40  ω     42.00 102.00   0.50    3.00    --  113.25 -77.00 120.00  120
 41  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 -30.00  128
 42  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00 120.00  128
 43  ω     93.00 177.00   0.50    3.00    --  113.25  72.00  45.74  168
 44  ω     42.00  68.00   0.50    3.00    --  113.25 -61.00   0.00   52
 45  ω     42.00 106.00   0.50    3.00    --  113.25 -94.00  60.00  128
 46  ω     91.00 177.00   0.50    3.00    --  113.25  77.00-120.00  172
 47  ω     25.00 120.00   0.50    0.80    --   47.95  77.00 -90.00  190
 48  ω     25.00 120.00   0.50    0.80    --   47.95  77.00-180.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0965501
_diffrn_orient_matrix_UB_12      0.0309491
_diffrn_orient_matrix_UB_13      -0.0523845
_diffrn_orient_matrix_UB_21      -0.0560965
_diffrn_orient_matrix_UB_22      -0.0399722
_diffrn_orient_matrix_UB_23      -0.0592092
_diffrn_orient_matrix_UB_31      -0.0691708
_diffrn_orient_matrix_UB_32      -0.0107294
_diffrn_orient_matrix_UB_33      0.069289
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100664
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.573
_diffrn_reflns_theta_max         67.573
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.976
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.59934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         9576
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+3.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0
_reflns_number_gt                9124
_reflns_number_total             9576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00979j2.cif
_cod_data_source_block           21EH216_PM955
_cod_database_code               7129968
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.877
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.702
_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
 C55-C54 \\sim C52-C53 \\sim C53A-C52A \\sim C55A-C54A
 with sigma of 0.002
 O4-C55 \\sim O4-C52 \\sim O4A-C55A \\sim O4A-C52A
 with sigma of 0.002
 C54-C53 \\sim C53A-C54A
 with sigma of 0.002
        3. Rigid bond restraints
 C55A, C52A, H52C, H52D, C53A, O4A, H53C, H53D, C54A, H54C, H54D, H55C, H55D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, O4, C52, C55, H52A, H52B, C54, H55A, H55B, H53A, H53B, H54A, H54B
 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(C55A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.02 and sigma for
        terminal atoms of 0.02
Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53A) \\sim Ueq, Uanis(C52A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C10A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H25)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Sof(O1A)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(2)
 Sof(O1)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C40)=
 Sof(H40B)=Sof(H40A)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2)
 Sof(H47C)=Sof(H47D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(O2A)=Sof(C46A)=
 Sof(H46C)=Sof(H46D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(3)
 Sof(O2)=Sof(H47A)=Sof(H47B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(3)
 Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(4)
 Sof(H49A)=Sof(H49B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(4)
 Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=
 Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(O4A)=1-FVAR(5)
 Sof(O4)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(5)
 Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C10A)=1-FVAR(6)
 Sof(C10)=Sof(C15)=Sof(H15)=Sof(C11)=Sof(H11)=Sof(C14)=Sof(H14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(H12)=FVAR(6)
        6.a Ternary CH refined with riding coordinates:
 C25(H25), C25(H25A), C22(H22), C34(H34), C37(H37)
        6.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C47(H47C,H47D), C51(H51A,H51B), C42(H42A,H42B), C44(H44A,
 H44B), C41(H41A,H41B), C40(H40B,H40A), C43(H43A,H43B), C50(H50A,H50B),
 C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C49(H49C,H49D), C53(H53A,H53B),
  C54(H54A,H54B), C48(H48A,H48B), C52(H52A,H52B), C55(H55A,H55B), C43A(H43C,
 H43D), C42A(H42C,H42D), C41A(H41C,H41D), C40A(H40C,H40D), C44A(H44C,H44D),
 C46A(H46C,H46D), C45A(H45C,H45D), C48A(H48C,H48D), C52A(H52C,H52D), C53A(H53C,
 H53D), C54A(H54C,H54D), C55A(H55C,H55D)
        6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C9(H9), C18(H18), C19(H19), C32(H32), C8(H8), C15(H15),
 C7(H7), C6(H6), C11(H11), C14(H14), C30(H30), C31(H31), C13(H13), C12(H12),
 C12A(H12A), C11A(H11A), C13A(H13A), C14A(H14A), C15A(H15A)
        6.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.38257(2) 0.41286(2) 0.36024(2) 0.02392(8) Uani 1 1 d . . . . .
K1 K 0.30704(4) 0.36204(2) 0.63376(3) 0.03342(10) Uani 1 1 d . . . . .
Si1 Si 0.26513(4) 0.35413(2) 0.24428(3) 0.02226(11) Uani 1 1 d . . . . .
F1 F 0.49831(10) 0.50160(4) 0.32097(7) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.41049(10) 0.43033(4) 0.57288(7) 0.0378(3) Uani 1 1 d . . . . .
N2 N 0.35451(12) 0.39644(5) 0.23211(9) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.28529(12) 0.35923(4) 0.35991(9) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.49807(15) 0.49947(6) 0.41092(11) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.45136(14) 0.46237(6) 0.44201(11) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.45528(15) 0.46497(6) 0.53361(12) 0.0265(4) Uani 1 1 d . . . . .
C16 C 0.28137(15) 0.32755(5) 0.42642(11) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.5066(2) 0.35031(8) 0.74666(18) 0.0503(7) Uani 0.830(5) 1 d . . P A 1
O3 O 0.2291(2) 0.43342(6) 0.69742(13) 0.0706(6) Uani 1 1 d . . . . .
O1 O 0.24576(18) 0.32341(7) 0.77207(13) 0.0505(6) Uani 0.804(4) 1 d . . P A 1
C21 C 0.17726(16) 0.31698(6) 0.44873(12) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.11250(15) 0.36484(6) 0.17809(12) 0.0274(4) Uani 1 1 d . . . . .
C28 C 0.40176(15) 0.40903(6) 0.16065(12) 0.0267(4) Uani 1 1 d . . . . .
C17 C 0.38218(16) 0.30480(6) 0.47495(12) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.05289(16) 0.33760(7) 0.10684(13) 0.0332(4) Uani 1 1 d . . . . .
H5 H 0.089134 0.31158 0.091519 0.04 Uiso 1 1 calc R U . . .
C20 C 0.17673(18) 0.28512(6) 0.51601(13) 0.0348(4) Uani 1 1 d . . . . .
H20 H 0.106731 0.277983 0.529646 0.042 Uiso 1 1 calc R U . . .
C25 C 0.06828(16) 0.34071(7) 0.40018(13) 0.0345(4) Uani 1 1 d . . . . .
H25 H 0.089307 0.364541 0.3611 0.041 Uiso 0.605(6) 1 calc R U P B 1
H25A H 0.06986 0.345782 0.335379 0.041 Uiso 0.395(6) 1 calc R U P B 2
C9 C 0.05510(17) 0.40260(7) 0.19876(13) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.093022 0.421868 0.246975 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3008(9) 0.2954(3) 0.2071(6) 0.0225(16) Uani 0.76(2) 1 d . . P C 1
C33 C 0.34959(17) 0.44179(6) 0.09593(13) 0.0326(4) Uani 1 1 d . . . . .
C18 C 0.37684(18) 0.27379(6) 0.54268(13) 0.0346(4) Uani 1 1 d . . . . .
H18 H 0.444818 0.259289 0.575424 0.042 Uiso 1 1 calc R U . . .
C22 C 0.49623(16) 0.31332(6) 0.45363(13) 0.0325(4) Uani 1 1 d . . . . .
H22 H 0.480638 0.331174 0.395917 0.039 Uiso 1 1 calc R U . . .
C19 C 0.27539(19) 0.26361(6) 0.56342(14) 0.0378(4) Uani 1 1 d . . . . .
H19 H 0.27341 0.242223 0.60941 0.045 Uiso 1 1 calc R U . . .
C34 C 0.56940(16) 0.35648(6) 0.22543(13) 0.0315(4) Uani 1 1 d . . . . .
H34 H 0.511594 0.340745 0.250707 0.038 Uiso 1 1 calc R U . . .
C29 C 0.50598(16) 0.38930(6) 0.15343(13) 0.0311(4) Uani 1 1 d . . . . .
C35 C 0.65008(17) 0.38188(7) 0.30423(14) 0.0394(4) Uani 1 1 d . . . . .
H35A H 0.711846 0.395452 0.282715 0.059 Uiso 1 1 calc R U . . .
H35B H 0.682266 0.360943 0.354056 0.059 Uiso 1 1 calc R U . . .
H35C H 0.607655 0.405457 0.326234 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3994(2) 0.45331(7) 0.02608(14) 0.0436(5) Uani 1 1 d . . . . .
H32 H 0.364376 0.475603 -0.016797 0.052 Uiso 1 1 calc R U . . .
C36 C 0.63645(18) 0.32054(7) 0.18900(16) 0.0414(5) Uani 1 1 d . . . . .
H36A H 0.586166 0.305848 0.13581 0.062 Uiso 1 1 calc R U . . .
H36B H 0.665683 0.298181 0.23669 0.062 Uiso 1 1 calc R U . . .
H36C H 0.700367 0.334613 0.17122 0.062 Uiso 1 1 calc R U . . .
C8 C -0.05569(19) 0.41251(8) 0.15054(16) 0.0458(5) Uani 1 1 d . . . . .
H8 H -0.092932 0.438204 0.166092 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3391(6) 0.2905(3) 0.1288(5) 0.0329(12) Uani 0.76(2) 1 d . . P C 1
H15 H 0.350051 0.316483 0.095974 0.039 Uiso 0.76(2) 1 calc R U P C 1
C7 C -0.11213(17) 0.38488(9) 0.07958(16) 0.0477(5) Uani 1 1 d . . . . .
H7 H -0.187852 0.391721 0.046181 0.057 Uiso 1 1 calc R U . . .
C6 C -0.05780(18) 0.34734(8) 0.05761(15) 0.0426(5) Uani 1 1 d . . . . .
H6 H -0.096018 0.328311 0.009068 0.051 Uiso 1 1 calc R U . . .
C37 C 0.24024(17) 0.46521(6) 0.10027(13) 0.0346(4) Uani 1 1 d . . . . .
H37 H 0.220693 0.454958 0.157098 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2876(6) 0.2566(2) 0.2535(5) 0.0345(12) Uani 0.76(2) 1 d . . P C 1
H11 H 0.260822 0.258704 0.306822 0.041 Uiso 0.76(2) 1 calc R U P C 1
C14 C 0.3618(6) 0.2486(3) 0.0973(5) 0.0370(15) Uani 0.76(2) 1 d . . P C 1
H14 H 0.386121 0.246295 0.042845 0.044 Uiso 0.76(2) 1 calc R U P C 1
C30 C 0.55120(19) 0.40160(8) 0.08126(15) 0.0423(5) Uani 1 1 d . . . . .
H30 H 0.619797 0.387957 0.075777 0.051 Uiso 1 1 calc R U . . .
C23 C 0.57540(18) 0.34111(7) 0.52796(15) 0.0415(5) Uani 1 1 d . . . . .
H23A H 0.537895 0.369394 0.535774 0.062 Uiso 1 1 calc R U . . .
H23B H 0.64601 0.347474 0.510466 0.062 Uiso 1 1 calc R U . . .
H23C H 0.593249 0.324336 0.585476 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4983(2) 0.43318(8) 0.01761(16) 0.0495(6) Uani 1 1 d . . . . .
H31 H 0.529819 0.440932 -0.031476 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5560(2) 0.27011(8) 0.43760(17) 0.0489(5) Uani 1 1 d . . . . .
H24A H 0.581571 0.253663 0.495214 0.073 Uiso 1 1 calc R U . . .
H24B H 0.621895 0.277523 0.414416 0.073 Uiso 1 1 calc R U . . .
H24C H 0.502718 0.251444 0.392884 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3491(4) 0.2107(2) 0.1450(6) 0.0356(15) Uani 0.76(2) 1 d . . P C 1
H13 H 0.365067 0.181946 0.124213 0.043 Uiso 0.76(2) 1 calc R U P C 1
C38 C 0.1401(2) 0.45304(8) 0.01920(15) 0.0456(5) Uani 1 1 d . . . . .
H38A H 0.157149 0.462526 -0.037664 0.068 Uiso 1 1 calc R U . . .
H38B H 0.071053 0.468299 0.025451 0.068 Uiso 1 1 calc R U . . .
H38C H 0.128008 0.42051 0.017958 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3124(6) 0.2150(2) 0.2240(6) 0.0437(14) Uani 0.76(2) 1 d . . P C 1
H12 H 0.304384 0.189006 0.258065 0.052 Uiso 0.76(2) 1 calc R U P C 1
C39 C 0.2562(2) 0.51609(7) 0.10661(18) 0.0495(5) Uani 1 1 d . . . . .
H39A H 0.320628 0.523413 0.158476 0.074 Uiso 1 1 calc R U . . .
H39B H 0.186763 0.530142 0.115222 0.074 Uiso 1 1 calc R U . . .
H39C H 0.271294 0.527322 0.050207 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6667(3) 0.36686(10) 0.86441(17) 0.0632(7) Uani 1 1 d . . . . .
H47A H 0.649357 0.38784 0.909563 0.076 Uiso 0.830(5) 1 calc R U P A 1
H47B H 0.749858 0.367225 0.870529 0.076 Uiso 0.830(5) 1 calc R U P A 1
H47C H 0.736083 0.359138 0.844908 0.076 Uiso 0.170(5) 1 calc R U P A 2
H47D H 0.681937 0.392804 0.90657 0.076 Uiso 0.170(5) 1 calc R U P A 2
C51 C 0.3063(3) 0.45132(9) 0.7791(2) 0.0643(7) Uani 1 1 d . . . . .
H51A H 0.386308 0.447368 0.77652 0.077 Uiso 1 1 calc R U . . .
H51B H 0.295787 0.435522 0.833723 0.077 Uiso 1 1 calc R U . . .
C42 C 0.2044(4) 0.34193(12) 0.9117(3) 0.0531(8) Uani 0.804(4) 1 d . . P A 1
H42A H 0.229129 0.369196 0.94887 0.064 Uiso 0.804(4) 1 calc R U P A 1
H42B H 0.185937 0.318215 0.951277 0.064 Uiso 0.804(4) 1 calc R U P A 1
C44 C 0.6023(4) 0.37931(17) 0.7699(3) 0.0572(11) Uani 0.830(5) 1 d . . P A 1
H44A H 0.577382 0.411012 0.767683 0.069 Uiso 0.830(5) 1 calc R U P A 1
H44B H 0.650537 0.375311 0.727014 0.069 Uiso 0.830(5) 1 calc R U P A 1
C41 C 0.1017(5) 0.3520(2) 0.8316(4) 0.0632(13) Uani 0.804(4) 1 d . . P A 1
H41A H 0.029394 0.343809 0.846037 0.076 Uiso 0.804(4) 1 calc R U P A 1
H41B H 0.099215 0.384092 0.814317 0.076 Uiso 0.804(4) 1 calc R U P A 1
C40 C 0.1238(4) 0.3227(2) 0.7575(4) 0.0592(14) Uani 0.804(4) 1 d . . P A 1
H40B H 0.096388 0.291744 0.762574 0.071 Uiso 0.804(4) 1 calc R U P A 1
H40A H 0.085263 0.334748 0.696554 0.071 Uiso 0.804(4) 1 calc R U P A 1
C43 C 0.2953(3) 0.32638(12) 0.86794(19) 0.0556(8) Uani 0.804(4) 1 d . . P A 1
H43A H 0.359476 0.347929 0.880854 0.067 Uiso 0.804(4) 1 calc R U P A 1
H43B H 0.324662 0.296697 0.892501 0.067 Uiso 0.804(4) 1 calc R U P A 1
C50 C 0.2790(3) 0.50067(10) 0.7837(2) 0.0689(8) Uani 1 1 d . . . . .
H50A H 0.243318 0.506777 0.83415 0.083 Uiso 1 1 calc R U . . .
H50B H 0.348596 0.519226 0.792259 0.083 Uiso 1 1 calc R U . . .
C45 C 0.5442(3) 0.30851(10) 0.7881(2) 0.0524(8) Uani 0.830(5) 1 d . . P A 1
H45A H 0.582547 0.290804 0.74951 0.063 Uiso 0.830(5) 1 calc R U P A 1
H45B H 0.479181 0.290951 0.797798 0.063 Uiso 0.830(5) 1 calc R U P A 1
C46 C 0.6265(7) 0.3200(3) 0.8779(4) 0.0696(19) Uani 0.830(5) 1 d . . P A 1
H46A H 0.69122 0.298673 0.892279 0.083 Uiso 0.830(5) 1 calc R U P A 1
H46B H 0.588063 0.319309 0.928015 0.083 Uiso 0.830(5) 1 calc R U P A 1
O4 O 0.1689(5) 0.51516(18) 0.3232(4) 0.0833(16) Uani 0.493(6) 1 d D U P D 1
C49 C 0.1979(4) 0.50966(10) 0.6936(3) 0.0987(13) Uani 1 1 d . U . . .
H49A H 0.139188 0.531682 0.699408 0.118 Uiso 0.487(18) 1 calc R U P E 1
H49B H 0.238364 0.521229 0.649448 0.118 Uiso 0.487(18) 1 calc R U P E 1
H49C H 0.122406 0.517376 0.702798 0.118 Uiso 0.513(18) 1 calc R U P E 2
H49D H 0.225147 0.535775 0.664874 0.118 Uiso 0.513(18) 1 calc R U P E 2
C27 C 0.0078(4) 0.36399(16) 0.4645(3) 0.0527(13) Uani 0.605(6) 1 d . . P B 1
H27A H -0.058267 0.380652 0.428534 0.079 Uiso 0.605(6) 1 calc R U P B 1
H27B H 0.060623 0.384794 0.504316 0.079 Uiso 0.605(6) 1 calc R U P B 1
H27C H -0.017792 0.341418 0.501789 0.079 Uiso 0.605(6) 1 calc R U P B 1
C53 C 0.1107(4) 0.52761(17) 0.4567(3) 0.0492(12) Uani 0.493(6) 1 d D U P D 1
H53A H 0.119773 0.516934 0.519987 0.059 Uiso 0.493(6) 1 calc R U P D 1
H53B H 0.033664 0.540635 0.433007 0.059 Uiso 0.493(6) 1 calc R U P D 1
C54 C 0.2058(8) 0.5611(3) 0.4500(4) 0.0682(19) Uani 0.493(6) 1 d D U P D 1
H54A H 0.187675 0.591626 0.46784 0.082 Uiso 0.493(6) 1 calc R U P D 1
H54B H 0.279965 0.551726 0.490446 0.082 Uiso 0.493(6) 1 calc R U P D 1
C26 C -0.0172(3) 0.30871(14) 0.3358(3) 0.0510(12) Uani 0.605(6) 1 d . . P B 1
H26A H -0.045317 0.286504 0.372316 0.077 Uiso 0.605(6) 1 calc R U P B 1
H26B H 0.021341 0.293307 0.295139 0.077 Uiso 0.605(6) 1 calc R U P B 1
H26C H -0.081398 0.326143 0.299378 0.077 Uiso 0.605(6) 1 calc R U P B 1
C48 C 0.1463(6) 0.4655(2) 0.6648(8) 0.057(3) Uani 0.487(18) 1 d . . P E 1
H48A H 0.080011 0.460472 0.690118 0.068 Uiso 0.487(18) 1 calc R U P E 1
H48B H 0.120127 0.463932 0.597425 0.068 Uiso 0.487(18) 1 calc R U P E 1
C52 C 0.1326(6) 0.4938(2) 0.4001(5) 0.0705(17) Uani 0.493(6) 1 d D U P D 1
H52A H 0.063195 0.475525 0.376094 0.085 Uiso 0.493(6) 1 calc R U P D 1
H52B H 0.193698 0.473786 0.434958 0.085 Uiso 0.493(6) 1 calc R U P D 1
C55 C 0.2097(7) 0.5605(3) 0.3590(5) 0.090(2) Uani 0.493(6) 1 d D U P D 1
H55A H 0.288529 0.565585 0.354441 0.108 Uiso 0.493(6) 1 calc R U P D 1
H55B H 0.159851 0.58413 0.323927 0.108 Uiso 0.493(6) 1 calc R U P D 1
C26A C -0.0366(5) 0.3149(2) 0.4000(6) 0.058(2) Uani 0.395(6) 1 d . . P B 2
H26D H -0.04765 0.314573 0.461754 0.087 Uiso 0.395(6) 1 calc R U P B 2
H26E H -0.028761 0.284059 0.380148 0.087 Uiso 0.395(6) 1 calc R U P B 2
H26F H -0.102569 0.329088 0.358114 0.087 Uiso 0.395(6) 1 calc R U P B 2
C27A C 0.0701(6) 0.3868(2) 0.4464(4) 0.0478(18) Uani 0.395(6) 1 d . . P B 2
H27D H 0.007082 0.405189 0.41117 0.072 Uiso 0.395(6) 1 calc R U P B 2
H27E H 0.142646 0.401831 0.44914 0.072 Uiso 0.395(6) 1 calc R U P B 2
H27F H 0.061736 0.382676 0.508439 0.072 Uiso 0.395(6) 1 calc R U P B 2
O1A O 0.1301(8) 0.3459(3) 0.7114(7) 0.059(3) Uani 0.196(4) 1 d . . P A 2
C43A C 0.157(2) 0.3159(9) 0.7819(16) 0.057(6) Uani 0.196(4) 1 d . U P A 2
H43C H 0.235952 0.30446 0.791097 0.068 Uiso 0.196(4) 1 calc R U P A 2
H43D H 0.103584 0.290233 0.771277 0.068 Uiso 0.196(4) 1 calc R U P A 2
C42A C 0.145(2) 0.3449(8) 0.8649(14) 0.059(6) Uani 0.196(4) 1 d . . P A 2
H42C H 0.134163 0.325736 0.915189 0.071 Uiso 0.196(4) 1 calc R U P A 2
H42D H 0.213453 0.364 0.888136 0.071 Uiso 0.196(4) 1 calc R U P A 2
C41A C 0.0439(17) 0.3722(8) 0.8258(11) 0.078(5) Uani 0.196(4) 1 d . . P A 2
H41C H 0.047548 0.401459 0.857209 0.093 Uiso 0.196(4) 1 calc R U P A 2
H41D H -0.026779 0.356345 0.828618 0.093 Uiso 0.196(4) 1 calc R U P A 2
C40A C 0.0512(13) 0.3778(5) 0.7278(10) 0.062(4) Uani 0.196(4) 1 d . . P A 2
H40C H -0.02468 0.372949 0.685064 0.074 Uiso 0.196(4) 1 calc R U P A 2
H40D H 0.076807 0.408578 0.718405 0.074 Uiso 0.196(4) 1 calc R U P A 2
C44A C 0.560(2) 0.3742(12) 0.782(2) 0.075(8) Uani 0.170(5) 1 d . U P A 2
H44C H 0.545141 0.406819 0.774795 0.09 Uiso 0.170(5) 1 calc R U P A 2
H44D H 0.579021 0.363518 0.725797 0.09 Uiso 0.170(5) 1 calc R U P A 2
O2A O 0.4633(10) 0.3537(4) 0.7880(8) 0.050(3) Uani 0.170(5) 1 d . . P A 2
C46A C 0.6170(18) 0.3262(9) 0.9044(17) 0.041(5) Uani 0.170(5) 1 d . U P A 2
H46C H 0.638789 0.297806 0.879566 0.049 Uiso 0.170(5) 1 calc R U P A 2
H46D H 0.645729 0.325599 0.971702 0.049 Uiso 0.170(5) 1 calc R U P A 2
C45A C 0.4878(15) 0.3320(6) 0.8766(12) 0.063(5) Uani 0.170(5) 1 d . . P A 2
H45C H 0.449038 0.302546 0.872376 0.075 Uiso 0.170(5) 1 calc R U P A 2
H45D H 0.462496 0.350938 0.921248 0.075 Uiso 0.170(5) 1 calc R U P A 2
C48A C 0.1865(12) 0.4733(3) 0.6359(5) 0.086(3) Uani 0.513(18) 1 d . . P E 2
H48C H 0.232704 0.477468 0.591544 0.104 Uiso 0.513(18) 1 calc R U P E 2
H48D H 0.105807 0.469077 0.602044 0.104 Uiso 0.513(18) 1 calc R U P E 2
C52A C 0.1268(12) 0.5682(3) 0.2912(6) 0.133(3) Uani 0.507(6) 1 d D U P D 2
H52C H 0.047709 0.571252 0.252731 0.159 Uiso 0.507(6) 1 calc R U P D 2
H52D H 0.180135 0.580843 0.2583 0.159 Uiso 0.507(6) 1 calc R U P D 2
C53A C 0.1529(19) 0.5236(4) 0.3157(9) 0.158(5) Uani 0.507(6) 1 d D U P D 2
H53C H 0.225376 0.515681 0.301206 0.19 Uiso 0.507(6) 1 calc R U P D 2
H53D H 0.092456 0.504143 0.278406 0.19 Uiso 0.507(6) 1 calc R U P D 2
C54A C 0.1646(7) 0.5136(3) 0.4182(6) 0.101(3) Uani 0.507(6) 1 d D U P D 2
H54C H 0.096548 0.497758 0.426871 0.121 Uiso 0.507(6) 1 calc R U P D 2
H54D H 0.233297 0.495402 0.444853 0.121 Uiso 0.507(6) 1 calc R U P D 2
C55A C 0.1740(13) 0.5564(3) 0.4564(6) 0.118(4) Uani 0.507(6) 1 d D U P D 2
H55C H 0.253387 0.561809 0.492289 0.142 Uiso 0.507(6) 1 calc R U P D 2
H55D H 0.123431 0.559048 0.497928 0.142 Uiso 0.507(6) 1 calc R U P D 2
O4A O 0.1408(8) 0.5901(2) 0.3817(5) 0.134(3) Uani 0.507(6) 1 d D U P D 2
C12A C 0.328(2) 0.2204(8) 0.1943(18) 0.043(5) Uani 0.24(2) 1 d . . P C 2
H12A H 0.323433 0.192235 0.22271 0.051 Uiso 0.24(2) 1 calc R U P C 2
C11A C 0.3046(19) 0.2634(10) 0.2328(15) 0.041(5) Uani 0.24(2) 1 d . U P C 2
H11A H 0.292603 0.26268 0.292201 0.049 Uiso 0.24(2) 1 calc R U P C 2
C13A C 0.3547(13) 0.2249(10) 0.1154(18) 0.043(5) Uani 0.24(2) 1 d . U P C 2
H13A H 0.376626 0.19855 0.089237 0.051 Uiso 0.24(2) 1 calc R U P C 2
C14A C 0.354(2) 0.2627(10) 0.070(2) 0.046(5) Uani 0.24(2) 1 d . . P C 2
H14A H 0.371717 0.263055 0.012744 0.055 Uiso 0.24(2) 1 calc R U P C 2
C15A C 0.326(2) 0.3020(8) 0.1088(17) 0.034(4) Uani 0.24(2) 1 d . U P C 2
H15A H 0.326399 0.329193 0.076073 0.04 Uiso 0.24(2) 1 calc R U P C 2
C10A C 0.299(3) 0.3044(10) 0.192(2) 0.027(5) Uani 0.24(2) 1 d . U P C 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 0.018 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
1 0 -1 0.1063
-1 0 1 0.1004
-1 1 0 0.1074
1 -1 0 0.119
0 1 -1 0.0445
0 -1 1 0.0431
1 -1 1 0.0998
-1 1 -1 0.0868
-1 0 0 0.1153
0 0 -1 0.0497
0 0 1 0.0379
-7 -5 7 0.1025
-5 -6 -5 0.098
5 6 5 0.1127
0 -9 -8 0.0595
0 19 0 0.0322
0 -19 0 0.0358
2 -11 -8 0.0635
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
N2 Zn1 Si1 40.48(4) . . ?
N2 Zn1 N1 81.12(6) . . ?
N2 Zn1 C1 138.88(7) . . ?
N1 Zn1 Si1 40.77(4) . . ?
C1 Zn1 Si1 171.87(5) . . ?
C1 Zn1 N1 139.39(6) . . ?
F2 K1 C16 80.91(4) . . ?
F2 K1 C21 100.83(4) . . ?
F2 K1 C17 84.06(4) . . ?
F2 K1 C20 125.58(4) . . ?
F2 K1 C18 106.02(4) . . ?
F2 K1 C19 128.70(4) . . ?
F2 K1 O1A 140.3(2) . . ?
C16 K1 C17 25.27(4) . . ?
O2 K1 F2 83.62(7) . . ?
O2 K1 C16 115.72(8) . . ?
O2 K1 O3 103.34(8) . . ?
O2 K1 O1 80.00(8) . . ?
O2 K1 C21 134.11(7) . . ?
O2 K1 C17 91.41(8) . . ?
O2 K1 C20 122.16(7) . . ?
O2 K1 C18 82.38(7) . . ?
O2 K1 C19 96.32(7) . . ?
O3 K1 F2 75.90(6) . . ?
O3 K1 C16 131.53(6) . . ?
O3 K1 O1 81.86(7) . . ?
O3 K1 C21 122.17(6) . . ?
O3 K1 C17 153.41(5) . . ?
O3 K1 C20 129.76(7) . . ?
O3 K1 C18 174.20(7) . . ?
O3 K1 C19 150.47(7) . . ?
O3 K1 O1A 65.5(2) . . ?
O3 K1 O2A 89.7(3) . . ?
O1 K1 F2 148.43(5) . . ?
O1 K1 C16 130.58(6) . . ?
O1 K1 C21 109.96(6) . . ?
O1 K1 C17 122.95(6) . . ?
O1 K1 C20 85.92(6) . . ?
O1 K1 C18 98.36(6) . . ?
O1 K1 C19 80.09(6) . . ?
C21 K1 C16 25.74(4) . . ?
C21 K1 C17 44.75(5) . . ?
C21 K1 C18 52.27(5) . . ?
C20 K1 C16 45.30(4) . . ?
C20 K1 C21 25.90(5) . . ?
C20 K1 C17 51.96(5) . . ?
C20 K1 C18 44.65(5) . . ?
C20 K1 C19 25.84(6) . . ?
C18 K1 C16 44.59(5) . . ?
C18 K1 C17 24.93(5) . . ?
C19 K1 C16 52.91(5) . . ?
C19 K1 C21 45.72(5) . . ?
C19 K1 C17 44.65(5) . . ?
C19 K1 C18 25.33(5) . . ?
O1A K1 C16 118.1(2) . . ?
O1A K1 C21 92.4(2) . . ?
O1A K1 C17 128.6(2) . . ?
O1A K1 C20 77.1(2) . . ?
O1A K1 C18 111.6(2) . . ?
O1A K1 C19 86.7(2) . . ?
O2A K1 F2 94.8(3) . . ?
O2A K1 C16 134.6(3) . . ?
O2A K1 C21 147.0(3) . . ?
O2A K1 C17 109.5(3) . . ?
O2A K1 C20 126.4(2) . . ?
O2A K1 C18 95.5(3) . . ?
O2A K1 C19 102.3(2) . . ?
O2A K1 O1A 93.8(4) . . ?
N2 Si1 Zn1 47.86(5) . . ?
N2 Si1 N1 96.87(7) . . ?
N2 Si1 C4 112.42(7) . . ?
N2 Si1 C10 116.3(3) . . ?
N2 Si1 C10A 110.0(12) . . ?
N1 Si1 Zn1 49.20(5) . . ?
N1 Si1 C4 112.85(7) . . ?
N1 Si1 C10 113.4(3) . . ?
N1 Si1 C10A 122.8(10) . . ?
C4 Si1 Zn1 122.03(6) . . ?
C4 Si1 C10 105.2(3) . . ?
C10 Si1 Zn1 132.8(3) . . ?
C10A Si1 Zn1 135.0(12) . . ?
C10A Si1 C4 102.1(11) . . ?
C3 F2 K1 174.28(10) . . ?
Si1 N2 Zn1 91.66(6) . . ?
C28 N2 Zn1 134.73(12) . . ?
C28 N2 Si1 132.93(12) . . ?
Si1 N1 Zn1 90.03(6) . . ?
C16 N1 Zn1 132.54(11) . . ?
C16 N1 Si1 131.27(11) . . ?
F1 C2 C1 119.07(15) . . ?
F1 C2 C3 117.80(15) . 3_666 ?
C3 C2 C1 123.13(16) 3_666 . ?
C2 C1 Zn1 121.97(13) . . ?
C2 C1 C3 112.91(15) . . ?
C3 C1 Zn1 125.08(13) . . ?
F2 C3 C2 117.30(15) . 3_666 ?
F2 C3 C1 118.74(15) . . ?
C2 C3 C1 123.96(16) 3_666 . ?
N1 C16 K1 118.38(10) . . ?
N1 C16 C21 121.41(16) . . ?
N1 C16 C17 120.70(15) . . ?
C21 C16 K1 73.02(9) . . ?
C17 C16 K1 78.27(10) . . ?
C17 C16 C21 117.89(15) . . ?
C44 O2 K1 130.2(2) . . ?
C45 O2 K1 123.2(2) . . ?
C45 O2 C44 106.1(3) . . ?
C51 O3 K1 113.61(16) . . ?
C51 O3 C48A 106.2(5) . . ?
C48 O3 K1 136.9(4) . . ?
C48 O3 C51 107.5(4) . . ?
C48A O3 K1 120.6(3) . . ?
C40 O1 K1 111.9(3) . . ?
C43 O1 K1 130.34(19) . . ?
C43 O1 C40 107.6(3) . . ?
C16 C21 K1 81.24(10) . . ?
C16 C21 C25 119.91(16) . . ?
C20 C21 K1 74.55(11) . . ?
C20 C21 C16 119.77(17) . . ?
C20 C21 C25 120.31(17) . . ?
C25 C21 K1 114.08(11) . . ?
C5 C4 Si1 123.59(14) . . ?
C5 C4 C9 116.90(17) . . ?
C9 C4 Si1 119.50(14) . . ?
N2 C28 C33 121.48(16) . . ?
N2 C28 C29 119.91(16) . . ?
C33 C28 C29 118.59(16) . . ?
C16 C17 K1 76.46(9) . . ?
C16 C17 C22 121.16(15) . . ?
C18 C17 K1 74.19(10) . . ?
C18 C17 C16 119.81(17) . . ?
C18 C17 C22 119.03(17) . . ?
C22 C17 K1 120.85(11) . . ?
C4 C5 H5 119 . . ?
C6 C5 C4 122.04(19) . . ?
C6 C5 H5 119 . . ?
K1 C20 H20 113.2 . . ?
C21 C20 K1 79.55(11) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 K1 78.35(12) . . ?
C19 C20 C21 121.84(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 H25A 108.2 . . ?
C21 C25 C27 113.9(2) . . ?
C21 C25 C26 112.1(2) . . ?
C21 C25 C27A 106.7(3) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 109.0(3) . . ?
C26 C25 H25 107.2 . . ?
C26A C25 C21 113.6(3) . . ?
C26A C25 H25A 108.2 . . ?
C26A C25 C27A 111.9(4) . . ?
C27A C25 H25A 108.2 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C15 C10 Si1 119.8(6) . . ?
C11 C10 Si1 123.1(7) . . ?
C11 C10 C15 117.0(7) . . ?
C28 C33 C37 121.85(16) . . ?
C32 C33 C28 119.60(18) . . ?
C32 C33 C37 118.55(17) . . ?
K1 C18 H18 116.2 . . ?
C17 C18 K1 80.88(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 K1 74.29(11) . . ?
C19 C18 C17 121.84(19) . . ?
C19 C18 H18 119.1 . . ?
C17 C22 H22 107.4 . . ?
C17 C22 C24 112.89(17) . . ?
C23 C22 C17 111.56(16) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 109.97(17) . . ?
C24 C22 H22 107.4 . . ?
K1 C19 H19 113.9 . . ?
C20 C19 K1 75.81(11) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 K1 80.39(11) . . ?
C18 C19 C20 118.84(17) . . ?
C18 C19 H19 120.6 . . ?
C29 C34 H34 107.6 . . ?
C29 C34 C35 110.17(16) . . ?
C29 C34 C36 114.10(16) . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 109.52(16) . . ?
C28 C29 C34 120.33(16) . . ?
C30 C29 C28 119.36(18) . . ?
C30 C29 C34 120.27(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.68(19) . . ?
C31 C32 H32 119.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C8 H8 120 . . ?
C9 C8 C7 120.0(2) . . ?
C7 C8 H8 120 . . ?
C10 C15 H15 119 . . ?
C14 C15 C10 122.0(5) . . ?
C14 C15 H15 119 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.78(19) . . ?
C6 C7 H7 120.1 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C33 C37 H37 107.7 . . ?
C33 C37 C38 112.20(17) . . ?
C33 C37 C39 111.19(18) . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C39 C37 C38 110.28(18) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.2 . . ?
C15 C14 H14 120 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.42(19) . . ?
C31 C30 H30 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C30 119.30(19) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H47A C47 H47B 108.9 . . ?
H47C C47 H47D 110.1 . . ?
C44 C47 H47A 110.8 . . ?
C44 C47 H47B 110.8 . . ?
C44 C47 C46 104.7(3) . . ?
C46 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C44A C47 H47C 112.6 . . ?
C44A C47 H47D 112.6 . . ?
C46A C47 H47C 112.6 . . ?
C46A C47 H47D 112.6 . . ?
C46A C47 C44A 95.6(14) . . ?
O3 C51 H51A 110.3 . . ?
O3 C51 H51B 110.3 . . ?
O3 C51 C50 107.3(2) . . ?
H51A C51 H51B 108.5 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H42A C42 H42B 108.9 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C43 C42 C41 104.5(4) . . ?
O2 C44 C47 106.2(4) . . ?
O2 C44 H44A 110.5 . . ?
O2 C44 H44B 110.5 . . ?
C47 C44 H44A 110.5 . . ?
C47 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 C42 102.4(5) . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
O1 C40 C41 104.7(4) . . ?
O1 C40 H40B 110.8 . . ?
O1 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C41 C40 H40A 110.8 . . ?
H40B C40 H40A 108.9 . . ?
O1 C43 C42 107.9(3) . . ?
O1 C43 H43A 110.1 . . ?
O1 C43 H43B 110.1 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C51 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
H50A C50 H50B 109 . . ?
C49 C50 C51 103.5(3) . . ?
C49 C50 H50A 111.1 . . ?
C49 C50 H50B 111.1 . . ?
O2 C45 H45A 110.7 . . ?
O2 C45 H45B 110.7 . . ?
O2 C45 C46 105.3(4) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C45 C46 C47 104.4(4) . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C55 O4 C52 103.8(5) . . ?
C50 C49 H49A 111 . . ?
C50 C49 H49B 111 . . ?
C50 C49 H49C 109.2 . . ?
C50 C49 H49D 109.2 . . ?
H49A C49 H49B 109 . . ?
H49C C49 H49D 107.9 . . ?
C48 C49 C50 103.9(4) . . ?
C48 C49 H49A 111 . . ?
C48 C49 H49B 111 . . ?
C48A C49 C50 112.1(4) . . ?
C48A C49 H49C 109.2 . . ?
C48A C49 H49D 109.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H53A C53 H53B 109.6 . . ?
C54 C53 H53A 111.9 . . ?
C54 C53 H53B 111.9 . . ?
C52 C53 H53A 111.9 . . ?
C52 C53 H53B 111.9 . . ?
C52 C53 C54 99.2(6) . . ?
C53 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 C53 105.9(5) . . ?
C55 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C48 C49 107.3(4) . . ?
O3 C48 H48A 110.3 . . ?
O3 C48 H48B 110.3 . . ?
C49 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
O4 C52 H52A 110 . . ?
O4 C52 H52B 110 . . ?
C53 C52 O4 108.3(5) . . ?
C53 C52 H52A 110 . . ?
C53 C52 H52B 110 . . ?
H52A C52 H52B 108.4 . . ?
O4 C55 H55A 110.5 . . ?
O4 C55 H55B 110.5 . . ?
C54 C55 O4 106.3(5) . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C43A O1A K1 113.1(13) . . ?
C43A O1A C40A 109.8(14) . . ?
C40A O1A K1 126.7(8) . . ?
O1A C43A H43C 111.3 . . ?
O1A C43A H43D 111.3 . . ?
O1A C43A C42A 102.4(19) . . ?
H43C C43A H43D 109.2 . . ?
C42A C43A H43C 111.3 . . ?
C42A C43A H43D 111.3 . . ?
C43A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
H42C C42A H42D 109.1 . . ?
C41A C42A C43A 102.9(17) . . ?
C41A C42A H42C 111.2 . . ?
C41A C42A H42D 111.2 . . ?
C42A C41A H41C 111.5 . . ?
C42A C41A H41D 111.5 . . ?
C42A C41A C40A 101.6(15) . . ?
H41C C41A H41D 109.3 . . ?
C40A C41A H41C 111.5 . . ?
C40A C41A H41D 111.5 . . ?
O1A C40A C41A 108.1(14) . . ?
O1A C40A H40C 110.1 . . ?
O1A C40A H40D 110.1 . . ?
C41A C40A H40C 110.1 . . ?
C41A C40A H40D 110.1 . . ?
H40C C40A H40D 108.4 . . ?
K1 C44A H44C 85.5 . . ?
K1 C44A H44D 76.4 . . ?
C47 C44A K1 162.5(16) . . ?
C47 C44A H44C 108.3 . . ?
C47 C44A H44D 108.3 . . ?
H44C C44A H44D 107.4 . . ?
O2A C44A K1 47.8(12) . . ?
O2A C44A C47 115.9(17) . . ?
O2A C44A H44C 108.3 . . ?
O2A C44A H44D 108.3 . . ?
C44A O2A K1 109.8(15) . . ?
C44A O2A C45A 107.0(15) . . ?
C45A O2A K1 142.9(10) . . ?
C47 C46A H46C 110.5 . . ?
C47 C46A H46D 110.5 . . ?
H46C C46A H46D 108.7 . . ?
C45A C46A C47 106.3(17) . . ?
C45A C46A H46C 110.5 . . ?
C45A C46A H46D 110.5 . . ?
O2A C45A C46A 104.8(15) . . ?
O2A C45A H45C 110.8 . . ?
O2A C45A H45D 110.8 . . ?
C46A C45A H45C 110.8 . . ?
C46A C45A H45D 110.8 . . ?
H45C C45A H45D 108.9 . . ?
O3 C48A H48C 110.7 . . ?
O3 C48A H48D 110.7 . . ?
C49 C48A O3 105.3(5) . . ?
C49 C48A H48C 110.7 . . ?
C49 C48A H48D 110.7 . . ?
H48C C48A H48D 108.8 . . ?
H52C C52A H52D 109.2 . . ?
C53A C52A H52C 111.4 . . ?
C53A C52A H52D 111.4 . . ?
C53A C52A O4A 102.0(9) . . ?
O4A C52A H52C 111.4 . . ?
O4A C52A H52D 111.4 . . ?
C52A C53A H53C 108.8 . . ?
C52A C53A H53D 108.8 . . ?
C52A C53A C54A 113.9(9) . . ?
H53C C53A H53D 107.7 . . ?
C54A C53A H53C 108.8 . . ?
C54A C53A H53D 108.8 . . ?
C53A C54A H54C 111.2 . . ?
C53A C54A H54D 111.2 . . ?
H54C C54A H54D 109.2 . . ?
C55A C54A C53A 102.6(8) . . ?
C55A C54A H54C 111.2 . . ?
C55A C54A H54D 111.2 . . ?
C54A C55A H55C 109.9 . . ?
C54A C55A H55D 109.9 . . ?
C54A C55A O4A 108.8(7) . . ?
H55C C55A H55D 108.3 . . ?
O4A C55A H55C 109.9 . . ?
O4A C55A H55D 109.9 . . ?
C52A O4A C55A 110.5(7) . . ?
C11A C12A H12A 123.6 . . ?
C13A C12A H12A 123.6 . . ?
C13A C12A C11A 112.7(17) . . ?
C12A C11A H11A 116.7 . . ?
C10A C11A C12A 127(2) . . ?
C10A C11A H11A 116.7 . . ?
C12A C13A H13A 117 . . ?
C14A C13A C12A 126.0(19) . . ?
C14A C13A H13A 117 . . ?
C13A C14A H14A 121 . . ?
C13A C14A C15A 118(2) . . ?
C15A C14A H14A 121 . . ?
C14A C15A H15A 117.7 . . ?
C14A C15A C10A 124.7(19) . . ?
C10A C15A H15A 117.7 . . ?
C11A C10A Si1 122(3) . . ?
C11A C10A C15A 112(3) . . ?
C15A C10A Si1 125.8(19) . . ?
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
Zn1 Si1 2.6253(5) . ?
Zn1 N2 1.9474(14) . ?
Zn1 N1 1.9872(14) . ?
Zn1 C1 1.9689(17) . ?
K1 F2 2.6792(11) . ?
K1 C16 3.2472(16) . ?
K1 O2 2.603(2) . ?
K1 O3 2.6134(18) . ?
K1 O1 2.6639(19) . ?
K1 C21 3.1423(18) . ?
K1 C17 3.2702(18) . ?
K1 C20 3.0799(19) . ?
K1 C18 3.1868(19) . ?
K1 C19 3.111(2) . ?
K1 O1A 2.749(9) . ?
K1 O2A 2.615(10) . ?
Si1 N2 1.7051(14) . ?
Si1 N1 1.7144(14) . ?
Si1 C4 1.8924(18) . ?
Si1 C10 1.923(9) . ?
Si1 C10A 1.78(4) . ?
F1 C2 1.3673(19) . ?
F2 C3 1.3731(19) . ?
N2 C28 1.403(2) . ?
N1 C16 1.392(2) . ?
C2 C1 1.381(2) . ?
C2 C3 1.380(2) 3_666 ?
C1 C3 1.381(2) . ?
C16 C21 1.427(2) . ?
C16 C17 1.426(3) . ?
O2 C44 1.417(5) . ?
O2 C45 1.417(4) . ?
O3 C51 1.448(4) . ?
O3 C48 1.383(6) . ?
O3 C48A 1.517(8) . ?
O1 C40 1.440(6) . ?
O1 C43 1.426(4) . ?
C21 C20 1.396(3) . ?
C21 C25 1.513(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.402(3) . ?
C28 C33 1.413(3) . ?
C28 C29 1.426(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.523(3) . ?
C5 H5 0.95 . ?
C5 C6 1.389(3) . ?
C20 H20 0.95 . ?
C20 C19 1.385(3) . ?
C25 H25 1 . ?
C25 H25A 1 . ?
C25 C27 1.532(4) . ?
C25 C26 1.554(4) . ?
C25 C26A 1.488(6) . ?
C25 C27A 1.540(6) . ?
C9 H9 0.95 . ?
C9 C8 1.387(3) . ?
C10 C15 1.391(13) . ?
C10 C11 1.384(8) . ?
C33 C32 1.394(3) . ?
C33 C37 1.517(3) . ?
C18 H18 0.95 . ?
C18 C19 1.383(3) . ?
C22 H22 1 . ?
C22 C23 1.523(3) . ?
C22 C24 1.528(3) . ?
C19 H19 0.95 . ?
C34 H34 1 . ?
C34 C29 1.519(3) . ?
C34 C35 1.535(3) . ?
C34 C36 1.533(3) . ?
C29 C30 1.396(3) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C32 H32 0.95 . ?
C32 C31 1.378(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C8 H8 0.95 . ?
C8 C7 1.387(4) . ?
C15 H15 0.95 . ?
C15 C14 1.388(9) . ?
C7 H7 0.95 . ?
C7 C6 1.383(3) . ?
C6 H6 0.95 . ?
C37 H37 1 . ?
C37 C38 1.532(3) . ?
C37 C39 1.528(3) . ?
C11 H11 0.95 . ?
C11 C12 1.377(10) . ?
C14 H14 0.95 . ?
C14 C13 1.373(6) . ?
C30 H30 0.95 . ?
C30 C31 1.382(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C31 H31 0.95 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C13 H13 0.95 . ?
C13 C12 1.390(6) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C12 H12 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 H47C 0.99 . ?
C47 H47D 0.99 . ?
C47 C44 1.491(5) . ?
C47 C46 1.512(8) . ?
C47 C44A 1.57(3) . ?
C47 C46A 1.55(3) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C51 C50 1.513(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C41 1.529(6) . ?
C42 C43 1.502(5) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 C40 1.502(9) . ?
C40 H40B 0.99 . ?
C40 H40A 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C50 C49 1.487(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 C46 1.505(7) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
O4 C52 1.494(5) . ?
O4 C55 1.492(5) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C49 H49C 0.99 . ?
C49 H49D 0.99 . ?
C49 C48 1.474(7) . ?
C49 C48A 1.376(9) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54 1.550(9) . ?
C53 C52 1.395(6) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C54 C55 1.393(6) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C26A H26D 0.98 . ?
C26A H26E 0.98 . ?
C26A H26F 0.98 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
O1A C43A 1.37(2) . ?
O1A C40A 1.417(16) . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?
C43A C42A 1.57(4) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C42A C41A 1.47(3) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C41A C40A 1.52(2) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
C44A H44C 0.99 . ?
C44A H44D 0.99 . ?
C44A O2A 1.35(3) . ?
O2A C45A 1.45(2) . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
C46A C45A 1.53(3) . ?
C45A H45C 0.99 . ?
C45A H45D 0.99 . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?
C52A H52C 0.99 . ?
C52A H52D 0.99 . ?
C52A C53A 1.394(6) . ?
C52A O4A 1.490(6) . ?
C53A H53C 0.99 . ?
C53A H53D 0.99 . ?
C53A C54A 1.553(9) . ?
C54A H54C 0.99 . ?
C54A H54D 0.99 . ?
C54A C55A 1.393(6) . ?
C55A H55C 0.99 . ?
C55A H55D 0.99 . ?
C55A O4A 1.491(6) . ?
C12A H12A 0.95 . ?
C12A C11A 1.47(3) . ?
C12A C13A 1.33(2) . ?
C11A H11A 0.95 . ?
C11A C10A 1.36(3) . ?
C13A H13A 0.95 . ?
C13A C14A 1.32(2) . ?
C14A H14A 0.95 . ?
C14A C15A 1.39(3) . ?
C15A H15A 0.95 . ?
C15A C10A 1.39(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40A H40C O4A 0.99 1.87 2.664(18) 135.4 3_566 yes
C40A H40D O3 0.99 2.09 2.855(15) 132.3 . yes
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
Zn1 Si1 N2 C28 171.3(2) . . . . ?
Zn1 Si1 N1 C16 -154.16(19) . . . . ?
Zn1 Si1 C4 C5 170.50(13) . . . . ?
Zn1 Si1 C4 C9 -7.77(17) . . . . ?
Zn1 Si1 C10A C11A 86(3) . . . . ?
Zn1 Si1 C10A C15A -91(3) . . . . ?
Zn1 N2 C28 C33 -97.9(2) . . . . ?
Zn1 N2 C28 C29 80.7(2) . . . . ?
Zn1 N1 C16 K1 41.46(19) . . . . ?
Zn1 N1 C16 C21 128.08(16) . . . . ?
Zn1 N1 C16 C17 -51.5(2) . . . . ?
Zn1 C1 C3 F2 1.5(2) . . . . ?
Zn1 C1 C3 C2 -178.58(14) . . . 3_666 ?
K1 C16 C21 C20 -66.51(15) . . . . ?
K1 C16 C21 C25 112.81(16) . . . . ?
K1 C16 C17 C18 62.55(16) . . . . ?
K1 C16 C17 C22 -118.09(16) . . . . ?
K1 O2 C44 C47 152.8(3) . . . . ?
K1 O2 C45 C46 -151.1(3) . . . . ?
K1 O3 C51 C50 155.15(18) . . . . ?
K1 O3 C48 C49 -133.9(4) . . . . ?
K1 O3 C48A C49 -155.4(5) . . . . ?
K1 O1 C40 C41 -115.4(4) . . . . ?
K1 O1 C43 C42 123.9(3) . . . . ?
K1 C21 C20 C19 -69.13(17) . . . . ?
K1 C21 C25 C27 -30.9(3) . . . . ?
K1 C21 C25 C26 -155.3(2) . . . . ?
K1 C21 C25 C26A -110.3(4) . . . . ?
K1 C21 C25 C27A 13.5(3) . . . . ?
K1 C17 C18 C19 65.00(17) . . . . ?
K1 C17 C22 C23 14.1(2) . . . . ?
K1 C17 C22 C24 138.50(15) . . . . ?
K1 C20 C19 C18 -70.38(17) . . . . ?
K1 C18 C19 C20 67.85(17) . . . . ?
K1 O1A C43A C42A 117.2(15) . . . . ?
K1 O1A C40A C41A -131.3(11) . . . . ?
K1 C44A O2A C45A 175.8(18) . . . . ?
K1 O2A C45A C46A 151.2(15) . . . . ?
Si1 N2 C28 C33 94.3(2) . . . . ?
Si1 N2 C28 C29 -87.0(2) . . . . ?
Si1 N1 C16 K1 -174.81(9) . . . . ?
Si1 N1 C16 C21 -88.2(2) . . . . ?
Si1 N1 C16 C17 92.2(2) . . . . ?
Si1 C4 C5 C6 -177.70(15) . . . . ?
Si1 C4 C9 C8 178.25(16) . . . . ?
Si1 C10 C15 C14 -177.5(6) . . . . ?
Si1 C10 C11 C12 179.0(6) . . . . ?
F1 C2 C1 Zn1 -1.1(2) . . . . ?
F1 C2 C1 C3 -179.08(15) . . . . ?
N2 Si1 N1 Zn1 4.52(7) . . . . ?
N2 Si1 N1 C16 -149.64(16) . . . . ?
N2 Si1 C4 C5 117.24(15) . . . . ?
N2 Si1 C4 C9 -61.04(16) . . . . ?
N2 Si1 C10A C11A 136(3) . . . . ?
N2 Si1 C10A C15A -41(3) . . . . ?
N2 C28 C33 C32 179.95(18) . . . . ?
N2 C28 C33 C37 0.2(3) . . . . ?
N2 C28 C29 C34 -3.1(3) . . . . ?
N2 C28 C29 C30 179.03(18) . . . . ?
N1 Si1 N2 Zn1 -4.62(7) . . . . ?
N1 Si1 N2 C28 166.70(16) . . . . ?
N1 Si1 C4 C5 -134.45(15) . . . . ?
N1 Si1 C4 C9 47.28(17) . . . . ?
N1 Si1 C10A C11A 23(4) . . . . ?
N1 Si1 C10A C15A -154(2) . . . . ?
N1 C16 C21 K1 -113.32(14) . . . . ?
N1 C16 C21 C20 -179.83(16) . . . . ?
N1 C16 C21 C25 -0.5(2) . . . . ?
N1 C16 C17 K1 116.18(14) . . . . ?
N1 C16 C17 C18 178.73(16) . . . . ?
N1 C16 C17 C22 -1.9(2) . . . . ?
C2 C1 C3 F2 179.37(15) . . . . ?
C2 C1 C3 C2 -0.7(3) . . . 3_666 ?
C3 C2 C1 Zn1 178.65(14) 3_666 . . . ?
C3 C2 C1 C3 0.7(3) 3_666 . . . ?
C16 C21 C20 K1 70.12(15) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C16 C21 C25 C27 -124.7(3) . . . . ?
C16 C21 C25 C26 111.0(3) . . . . ?
C16 C21 C25 C26A 156.0(4) . . . . ?
C16 C21 C25 C27A -80.2(3) . . . . ?
C16 C17 C18 K1 -63.73(15) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C16 C17 C22 C23 106.51(19) . . . . ?
C16 C17 C22 C24 -129.06(19) . . . . ?
O2 C45 C46 C47 -22.9(5) . . . . ?
O3 C51 C50 C49 -9.1(4) . . . . ?
C21 C16 C17 K1 -63.42(14) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C21 C16 C17 C22 178.49(16) . . . . ?
C21 C20 C19 K1 69.75(17) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C4 Si1 N2 Zn1 113.60(7) . . . . ?
C4 Si1 N2 C28 -75.09(18) . . . . ?
C4 Si1 N1 Zn1 -113.36(7) . . . . ?
C4 Si1 N1 C16 92.48(17) . . . . ?
C4 Si1 C10A C11A -105(3) . . . . ?
C4 Si1 C10A C15A 78(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C4 C9 C8 C7 -0.4(3) . . . . ?
C28 C33 C32 C31 0.7(3) . . . . ?
C28 C33 C37 C38 -113.6(2) . . . . ?
C28 C33 C37 C39 122.4(2) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C17 C16 C21 K1 66.28(14) . . . . ?
C17 C16 C21 C20 -0.2(2) . . . . ?
C17 C16 C21 C25 179.09(16) . . . . ?
C17 C18 C19 K1 -68.37(17) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C5 C4 C9 C8 -0.1(3) . . . . ?
C20 C21 C25 C27 54.7(3) . . . . ?
C20 C21 C25 C26 -69.7(3) . . . . ?
C20 C21 C25 C26A -24.7(4) . . . . ?
C20 C21 C25 C27A 99.1(3) . . . . ?
C25 C21 C20 K1 -109.19(16) . . . . ?
C25 C21 C20 C19 -178.32(18) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C8 C7 C6 0.4(3) . . . . ?
C10 Si1 N2 Zn1 -125.0(3) . . . . ?
C10 Si1 N2 C28 46.3(4) . . . . ?
C10 Si1 N1 Zn1 127.1(4) . . . . ?
C10 Si1 N1 C16 -27.0(4) . . . . ?
C10 Si1 C4 C5 -10.3(4) . . . . ?
C10 Si1 C4 C9 171.5(4) . . . . ?
C10 C15 C14 C13 -1.5(11) . . . . ?
C10 C11 C12 C13 -1.6(11) . . . . ?
C33 C28 C29 C34 175.55(17) . . . . ?
C33 C28 C29 C30 -2.3(3) . . . . ?
C33 C32 C31 C30 -1.7(4) . . . . ?
C18 C17 C22 C23 -74.1(2) . . . . ?
C18 C17 C22 C24 50.3(2) . . . . ?
C22 C17 C18 K1 116.90(15) . . . . ?
C22 C17 C18 C19 -178.10(18) . . . . ?
C34 C29 C30 C31 -176.5(2) . . . . ?
C29 C28 C33 C32 1.3(3) . . . . ?
C29 C28 C33 C37 -178.43(17) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C35 C34 C29 C28 -87.4(2) . . . . ?
C35 C34 C29 C30 90.4(2) . . . . ?
C32 C33 C37 C38 66.7(2) . . . . ?
C32 C33 C37 C39 -57.3(3) . . . . ?
C36 C34 C29 C28 148.97(18) . . . . ?
C36 C34 C29 C30 -33.2(3) . . . . ?
C8 C7 C6 C5 0.0(3) . . . . ?
C15 C10 C11 C12 0.7(12) . . . . ?
C15 C14 C13 C12 0.6(9) . . . . ?
C37 C33 C32 C31 -179.6(2) . . . . ?
C11 C10 C15 C14 0.9(12) . . . . ?
C14 C13 C12 C11 0.9(10) . . . . ?
C47 C44A O2A K1 -172.4(17) . . . . ?
C47 C44A O2A C45A 3(3) . . . . ?
C47 C46A C45A O2A 33.1(19) . . . . ?
C51 O3 C48 C49 28.1(9) . . . . ?
C51 O3 C48A C49 -24.4(10) . . . . ?
C51 C50 C49 C48 24.9(6) . . . . ?
C51 C50 C49 C48A -6.9(8) . . . . ?
C42 C41 C40 O1 -35.7(6) . . . . ?
C44 O2 C45 C46 36.4(4) . . . . ?
C44 C47 C46 C45 1.9(5) . . . . ?
C41 C42 C43 O1 -5.4(4) . . . . ?
C40 O1 C43 C42 -17.5(4) . . . . ?
C43 O1 C40 C41 33.8(5) . . . . ?
C43 C42 C41 C40 24.8(5) . . . . ?
C50 C49 C48 O3 -33.6(10) . . . . ?
C50 C49 C48A O3 19.1(11) . . . . ?
C45 O2 C44 C47 -35.5(4) . . . . ?
C46 C47 C44 O2 19.9(5) . . . . ?
C53 C54 C55 O4 -27.6(9) . . . . ?
C54 C53 C52 O4 -36.5(6) . . . . ?
C48 O3 C51 C50 -11.5(6) . . . . ?
C52 O4 C55 C54 5.3(8) . . . . ?
C52 C53 C54 C55 40.2(8) . . . . ?
C55 O4 C52 C53 21.8(7) . . . . ?
O1A C43A C42A C41A 40(2) . . . . ?
C43A O1A C40A C41A 10.8(18) . . . . ?
C43A C42A C41A C40A -32(2) . . . . ?
C42A C41A C40A O1A 15.2(19) . . . . ?
C40A O1A C43A C42A -31(2) . . . . ?
C44A C47 C46A C45A -28(2) . . . . ?
C44A O2A C45A C46A -22(2) . . . . ?
C46A C47 C44A K1 -3(6) . . . . ?
C46A C47 C44A O2A 16(3) . . . . ?
C48A O3 C51 C50 20.2(6) . . . . ?
C52A C53A C54A C55A -15(2) . . . . ?
C53A C52A O4A C55A -0.7(16) . . . . ?
C53A C54A C55A O4A 13.5(15) . . . . ?
C54A C55A O4A C52A -9.1(15) . . . . ?
O4A C52A C53A C54A 9.5(19) . . . . ?
C12A C11A C10A Si1 177.7(18) . . . . ?
C12A C11A C10A C15A -5(4) . . . . ?
C12A C13A C14A C15A 2(4) . . . . ?
C11A C12A C13A C14A -5(3) . . . . ?
C13A C12A C11A C10A 6(4) . . . . ?
C13A C14A C15A C10A 0(4) . . . . ?
C14A C15A C10A Si1 179(2) . . . . ?
C14A C15A C10A C11A 2(4) . . . . ?
C10A Si1 N2 Zn1 -133.3(11) . . . . ?
C10A Si1 N2 C28 38.0(11) . . . . ?
C10A Si1 N1 Zn1 123.7(15) . . . . ?
C10A Si1 N1 C16 -30.4(15) . . . . ?
C10A Si1 C4 C5 -0.6(12) . . . . ?
C10A Si1 C4 C9 -178.9(12) . . . . ?
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
1.0001 0.001 -1 -0.0441 0.0031 -0.1385
-1.0001 -0.001 1 0.0441 -0.0031 0.1385
-1.0001 1.0011 0.0005 0.1275 0.0161 0.0585
1.0001 -1.0011 -0.0005 -0.1275 -0.0161 -0.0585
0 1.0021 -0.9995 0.0834 0.0191 -0.08
0 -1.0021 0.9995 -0.0834 -0.0191 0.08
1 -1.0027 0.9993 -0.1799 -0.0752 0.0108
-1 1.0027 -0.9993 0.1799 0.0752 -0.0108
-1.0001 0.0006 0.0001 0.0966 0.0561 0.0692
0.0001 0.0016 -0.9999 0.0524 0.0591 -0.0693
-0.0001 -0.0016 0.9999 -0.0524 -0.0591 0.0693
-7.0007 -5.0096 6.998 0.1543 0.1786 1.0229
-4.9998 -5.9916 -5.001 0.5593 0.8161 0.0636
4.9998 5.9916 5.001 -0.5593 -0.8161 -0.0636
0.0007 -8.9911 -8.0025 0.1409 0.8332 -0.4581
-0.0004 19.0089 0.0077 0.5879 -0.7603 -0.2034
0.0004 -19.0089 -0.0077 -0.5879 0.7603 0.2034
2.0008 -10.9932 -8.0036 -0.1141 0.8011 -0.575
