#------------------------------------------------------------------------------
#$Date: 2022-04-12 00:59:23 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129961.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_7129961
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         'C42 H46 F3 N2 Si Zn, C24 H48 K O6, C4 H8 O'
_chemical_formula_sum            'C70 H102 F3 K N2 O7 Si Zn'
_chemical_formula_weight         1273.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0797(7)
_cell_length_b                   15.7345(3)
_cell_length_c                   25.6152(4)
_cell_measurement_reflns_used    11400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.5470
_cell_measurement_theta_min      4.3560
_cell_volume                     13984.3(4)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13808
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1560P)²+18.6117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10485
_reflns_number_total             13808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00979j2.cif
_cod_data_source_block           pm355a
_cod_database_code               7129961
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Restrained distances
 O4-C55 = O4-C58 = O3-C51 = O3-C54 = O2-C47 = O2-C50 = O1-C43 = O1-C46
 1.43 with sigma of 0.01
 O4A-C55A = O4A-C58A = O3A-C51A = O3A-C54A
 1.43 with sigma of 0.01
 O2A-C47A = O2A-C50A = O1A-C43A = O1A-C46A
 1.43 with sigma of 0.01
 O5-C59 = O5-C62 = O6-C63 = O6-C66
 1.43 with sigma of 0.01
 O5A-C59A = O5A-C62A = O6A-C63A = O6A-C66A = O7-C67
 1.43 with sigma of 0.01
 O8-C71 = O8-C74 = O7-C70
 1.43 with sigma of 0.01
 C55-C56 = C56-C57 = C57-C58 = C51-C52 = C52-C53 = C53-C54
 1.53 with sigma of 0.01
 C47-C48 = C48-C49 = C49-C50 = C43-C44 = C44-C45 = C45-C46
 1.53 with sigma of 0.01
 C55A-C56A = C56A-C57A = C57A-C58A = C51A-C52A = C52A-C53A = C53A-C54A
 1.53 with sigma of 0.01
 C47A-C48A = C48A-C49A = C49A-C50A = C43A-C44A = C44A-C45A = C45A-C46A
 1.53 with sigma of 0.01
 C59-C60 = C60-C61 = C61-C62 = C63-C64 = C64-C65 = C65-C66
 1.53 with sigma of 0.01
 C67-C68 = C68-C69 = C69-C70
 1.53 with sigma of 0.01
 C59A-C60A = C60A-C61A = C61A-C62A = C63A-C64A = C64A-C65A = C65A-C66A
 1.53 with sigma of 0.01
 C71-C72 = C72-C73 = C73-C74
 1.53 with sigma of 0.01
 C63-C66 = C63A-C66A
 2.3 with sigma of 0.02
 C73-C71
 2.4 with sigma of 0.02
 C72-C74
 2.4 with sigma of 0.02
 C74-C71
 2.3 with sigma of 0.02
 O6A-C64A
 2.3 with sigma of 0.02
 C56-C57A
 2.3 with sigma of 0.02
 O2A-C49A
 2.3 with sigma of 0.02
2. Rigid bond restraints
 O4, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69, C67, C68, O7, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C71, C72, C73, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O1 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O3 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O2 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
C69 \\sim C67 \\sim C68 \\sim O7 \\sim C70: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O8 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O6 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O5 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
Uanis(O3) = Uanis(O3A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
Uanis(O5) = Uanis(O5A)
Uanis(O6) = Uanis(O6A)
Uanis(C56) = Uanis(C55A)
Uanis(C57) = Uanis(C56A)
Uanis(C58) = Uanis(C57A)
Uanis(C46) = Uanis(C46A)
Uanis(C45) = Uanis(C45A)
Uanis(C44) = Uanis(C44A)
Uanis(C43) = Uanis(C43A)
Uanis(C50) = Uanis(C50A)
Uanis(C49) = Uanis(C49A)
Uanis(C48) = Uanis(C48A)
Uanis(C47) = Uanis(C47A)
Uanis(C54) = Uanis(C54A)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C63) = Uanis(C63A)
Uanis(C64) = Uanis(C65A)
Uanis(C66) = Uanis(C66A)
Uanis(C62) = Uanis(C62A)
Uanis(C61) = Uanis(C61A)
Uanis(C60) = Uanis(C60A)
Uanis(C59) = Uanis(C59A)
Uanis(C51) = Uanis(C51A)
Uanis(O4) = Uanis(C58A)
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5)
 C65(0.5) H65A(0.5) H65B(0.5) C66(0.5) H66A(0.5) H66B(0.5) O1A(0.5) C43A(0.5)
 H43C(0.5) H43D(0.5) C44A(0.5) H44C(0.5) H44D(0.5) C45A(0.5) H45C(0.5)
 H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) O3A(0.5) C51A(0.5) H51C(0.5) H51D(0.5)
 C52A(0.5) H52C(0.5) H52D(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5)
 H54C(0.5) H54D(0.5) O4A(0.5) C55A(0.5) H55C(0.5) H55D(0.5) C56A(0.5) H56C(0.5)
 H56D(0.5) C57A(0.5) H57C(0.5) H57D(0.5) C58A(0.5) H58C(0.5) H58D(0.5) O2A(0.5)
 C47A(0.5) H47C(0.5) H47D(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C49A(0.5)
 H49C(0.5) H49D(0.5) C50A(0.5) H50C(0.5) H50D(0.5) O5A(0.5) C59A(0.5) H59C(0.5)
 H59D(0.5) C60A(0.5) H60C(0.5) H60D(0.5) C62A(0.5) H62C(0.5) H62D(0.5)
 C61A(0.5) H61C(0.5) H61D(0.5) O6A(0.5) C63A(0.5) H63C(0.5) H63D(0.5) C64A(0.5)
 H64C(0.5) H64D(0.5) C65A(0.5) H65C(0.5) H65D(0.5) C66A(0.5) H66C(0.5)
 H66D(0.5) O8(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5)
 C73(0.5) H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) O7(0.5) C67(0.5)
 H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C70(0.5) H70A(0.5) H70B(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,
 H46D), C51A(H51C,H51D), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D),
 C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C58A(H58C,H58D), C47A(H47C,
 H47D), C48A(H48C,H48D), C49A(H49C,H49D), C50A(H50C,H50D), C59A(H59C,H59D),
 C60A(H60C,H60D), C62A(H62C,H62D), C61A(H61C,H61D), C63A(H63C,H63D), C64A(H64C,
 H64D), C65A(H65C,H65D), C66A(H66C,H66D), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
  C70(H70A,H70B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C39(H39),
  C41(H41)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.62664(2) 0.28386(3) 0.19176(2) 0.04367(16) Uani 1 1 d . . . . .
K1 K 0.750000 0.250000 0.500000 0.0848(4) Uani 1 2 d S . P . .
K2 K 0.500000 0.72563(11) 0.250000 0.0985(6) Uani 1 2 d S T P . .
Si1 Si 0.62375(2) 0.20987(5) 0.09965(3) 0.0403(2) Uani 1 1 d . . . . .
F1 F 0.64965(13) 0.46204(19) 0.25256(12) 0.1044(11) Uani 1 1 d . . . . .
F2 F 0.60380(10) 0.4094(3) 0.41072(12) 0.1235(15) Uani 1 1 d . . . . .
F3 F 0.59602(8) 0.1975(2) 0.28184(10) 0.0802(7) Uani 1 1 d . . . . .
O1 O 0.6774(9) 0.228(2) 0.5249(8) 0.116(3) Uani 0.5 1 d D U P A 1
O2 O 0.7313(4) 0.4108(9) 0.4806(7) 0.162(4) Uani 0.5 1 d D U P A 1
O3 O 0.7336(11) 0.189(3) 0.4025(10) 0.116(3) Uani 0.5 1 d D U P A 1
O4 O 0.6451(5) 0.0525(9) 0.4237(7) 0.181(5) Uani 0.5 1 d D U P B 1
O5 O 0.4868(8) 0.7246(11) 0.1446(9) 0.140(3) Uani 0.5 1 d D U P C 1
O6 O 0.4259(5) 0.7226(16) 0.2676(7) 0.204(5) Uani 0.5 1 d D U P C 1
N1 N 0.59607(7) 0.28712(17) 0.12166(10) 0.0418(5) Uani 1 1 d . . . . .
N2 N 0.65593(8) 0.20079(17) 0.15607(10) 0.0424(5) Uani 1 1 d . . . . .
C1 C 0.59635(10) 0.1084(2) 0.07945(15) 0.0546(8) Uani 1 1 d . . . . .
C2 C 0.58432(12) 0.0531(3) 0.11637(18) 0.0619(9) Uani 1 1 d . . . . .
H2 H 0.591483 0.064931 0.152859 0.074 Uiso 1 1 calc R U . . .
C3 C 0.56219(15) -0.0189(3) 0.1016(2) 0.0833(14) Uani 1 1 d . . . . .
H3 H 0.554742 -0.055548 0.127847 0.100 Uiso 1 1 calc R U . . .
C4 C 0.55126(17) -0.0365(4) 0.0494(3) 0.103(2) Uani 1 1 d . . . . .
H4 H 0.536334 -0.085810 0.039284 0.123 Uiso 1 1 calc R U . . .
C5 C 0.56180(19) 0.0169(4) 0.0114(2) 0.104(2) Uani 1 1 d . . . . .
H5 H 0.553528 0.005309 -0.024895 0.125 Uiso 1 1 calc R U . . .
C6 C 0.58471(14) 0.0882(4) 0.02629(18) 0.0775(13) Uani 1 1 d . . . . .
H6 H 0.592507 0.123613 -0.000245 0.093 Uiso 1 1 calc R U . . .
C7 C 0.64603(10) 0.2372(2) 0.03905(12) 0.0498(7) Uani 1 1 d . . . . .
C8 C 0.62888(13) 0.2948(3) 0.00205(16) 0.0642(10) Uani 1 1 d . . . . .
H8 H 0.605548 0.321899 0.007261 0.077 Uiso 1 1 calc R U . . .
C9 C 0.64561(18) 0.3135(4) -0.04314(18) 0.0866(15) Uani 1 1 d . . . . .
H9 H 0.633591 0.353355 -0.068189 0.104 Uiso 1 1 calc R U . . .
C10 C 0.67919(17) 0.2746(4) -0.05126(19) 0.0883(16) Uani 1 1 d . . . . .
H10 H 0.690429 0.287431 -0.081882 0.106 Uiso 1 1 calc R U . . .
C11 C 0.69625(14) 0.2181(4) -0.0156(2) 0.0870(16) Uani 1 1 d . . . . .
H11 H 0.719426 0.190811 -0.021428 0.104 Uiso 1 1 calc R U . . .
C12 C 0.68016(12) 0.1993(4) 0.02957(16) 0.0713(12) Uani 1 1 d . . . . .
H12 H 0.692748 0.159888 0.054417 0.086 Uiso 1 1 calc R U . . .
C13 C 0.56288(10) 0.3329(2) 0.10120(11) 0.0464(7) Uani 1 1 d . . . . .
C14 C 0.52533(10) 0.2998(3) 0.10229(13) 0.0512(8) Uani 1 1 d . . . . .
C15 C 0.49340(11) 0.3494(3) 0.08384(15) 0.0617(9) Uani 1 1 d . . . . .
H15 H 0.468400 0.326414 0.084293 0.074 Uiso 1 1 calc R U . . .
C16 C 0.49668(12) 0.4304(3) 0.06496(16) 0.0691(11) Uani 1 1 d . . . . .
H16 H 0.474339 0.463116 0.052950 0.083 Uiso 1 1 calc R U . . .
C17 C 0.53307(14) 0.4636(3) 0.06375(16) 0.0680(11) Uani 1 1 d . . . . .
H17 H 0.535593 0.519487 0.050704 0.082 Uiso 1 1 calc R U . . .
C18 C 0.56630(11) 0.4160(3) 0.08146(14) 0.0554(8) Uani 1 1 d . . . . .
C19 C 0.52001(10) 0.2142(3) 0.12599(14) 0.0557(8) Uani 1 1 d . . . . .
H19 H 0.545481 0.184470 0.130378 0.067 Uiso 1 1 calc R U . . .
C20 C 0.49094(14) 0.1581(4) 0.09134(19) 0.0772(12) Uani 1 1 d . . . . .
H20A H 0.465621 0.185683 0.086397 0.116 Uiso 1 1 calc R U . . .
H20B H 0.489130 0.102865 0.108498 0.116 Uiso 1 1 calc R U . . .
H20C H 0.499454 0.149775 0.056940 0.116 Uiso 1 1 calc R U . . .
C21 C 0.50814(16) 0.2243(4) 0.18118(18) 0.0832(14) Uani 1 1 d . . . . .
H21A H 0.528107 0.256070 0.203965 0.125 Uiso 1 1 calc R U . . .
H21B H 0.505086 0.168061 0.196444 0.125 Uiso 1 1 calc R U . . .
H21C H 0.483676 0.255267 0.178243 0.125 Uiso 1 1 calc R U . . .
C22 C 0.60919(17) 0.5094(3) 0.0325(2) 0.0883(15) Uani 1 1 d . . . . .
H22A H 0.604935 0.472040 0.001565 0.132 Uiso 1 1 calc R U . . .
H22B H 0.635099 0.533999 0.035676 0.132 Uiso 1 1 calc R U . . .
H22C H 0.590000 0.555116 0.028381 0.132 Uiso 1 1 calc R U . . .
C23 C 0.60533(13) 0.4578(3) 0.08236(18) 0.0671(10) Uani 1 1 d . . . . .
H23 H 0.624981 0.411399 0.084932 0.081 Uiso 1 1 calc R U . . .
C24 C 0.61492(18) 0.5135(4) 0.1320(2) 0.0932(16) Uani 1 1 d . . . . .
H24A H 0.598406 0.563985 0.128532 0.140 Uiso 1 1 calc R U . . .
H24B H 0.642005 0.530894 0.135809 0.140 Uiso 1 1 calc R U . . .
H24C H 0.610446 0.480905 0.163101 0.140 Uiso 1 1 calc R U . . .
C25 C 0.69533(9) 0.1804(2) 0.16562(12) 0.0482(7) Uani 1 1 d . . . . .
C26 C 0.70794(12) 0.0969(3) 0.18036(15) 0.0613(10) Uani 1 1 d . . . . .
C27 C 0.74743(14) 0.0795(3) 0.19157(18) 0.0788(14) Uani 1 1 d . . . . .
H27 H 0.755570 0.023582 0.201774 0.095 Uiso 1 1 calc R U . . .
C28 C 0.77431(14) 0.1402(4) 0.1883(2) 0.0888(17) Uani 1 1 d . . . . .
H28 H 0.800946 0.126579 0.195771 0.107 Uiso 1 1 calc R U . . .
C29 C 0.76300(13) 0.2209(4) 0.1741(2) 0.0773(13) Uani 1 1 d . . . . .
H29 H 0.782029 0.263208 0.172044 0.093 Uiso 1 1 calc R U . . .
C30 C 0.72373(11) 0.2430(3) 0.16253(14) 0.0570(8) Uani 1 1 d . . . . .
C31 C 0.67842(15) 0.0298(3) 0.1851(2) 0.0749(12) Uani 1 1 d . . . . .
H31 H 0.655895 0.041605 0.157358 0.090 Uiso 1 1 calc R U . . .
C32 C 0.6922(2) -0.0611(3) 0.1756(3) 0.105(2) Uani 1 1 d . . . . .
H32A H 0.701826 -0.063460 0.141673 0.158 Uiso 1 1 calc R U . . .
H32B H 0.670587 -0.100729 0.175228 0.158 Uiso 1 1 calc R U . . .
H32C H 0.712858 -0.076859 0.204001 0.158 Uiso 1 1 calc R U . . .
C33 C 0.6643(2) 0.0347(4) 0.2369(3) 0.0965(16) Uani 1 1 d . . . . .
H33A H 0.685232 0.019648 0.265128 0.145 Uiso 1 1 calc R U . . .
H33B H 0.642804 -0.004979 0.237289 0.145 Uiso 1 1 calc R U . . .
H33C H 0.655546 0.092672 0.242577 0.145 Uiso 1 1 calc R U . . .
C34 C 0.71291(11) 0.3346(3) 0.14907(16) 0.0615(9) Uani 1 1 d . . . . .
H34 H 0.684365 0.335625 0.137940 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7311(2) 0.3715(4) 0.1032(3) 0.1033(19) Uani 1 1 d . . . . .
H35A H 0.759025 0.376356 0.113605 0.155 Uiso 1 1 calc R U . . .
H35B H 0.720193 0.427852 0.094113 0.155 Uiso 1 1 calc R U . . .
H35C H 0.725679 0.333893 0.072485 0.155 Uiso 1 1 calc R U . . .
C36 C 0.72130(18) 0.3914(4) 0.1977(2) 0.0911(16) Uani 1 1 d . . . . .
H36A H 0.709216 0.367251 0.226459 0.137 Uiso 1 1 calc R U . . .
H36B H 0.710865 0.448346 0.189151 0.137 Uiso 1 1 calc R U . . .
H36C H 0.749224 0.395189 0.208611 0.137 Uiso 1 1 calc R U . . .
C37 C 0.62290(10) 0.3281(3) 0.26279(13) 0.0549(8) Uani 1 1 d . . . . .
C38 C 0.60686(11) 0.2782(3) 0.29722(15) 0.0636(10) Uani 1 1 d . . . . .
C39 C 0.60036(13) 0.3017(4) 0.34748(17) 0.0848(16) Uani 1 1 d . . . . .
H39 H 0.589561 0.263550 0.370051 0.102 Uiso 1 1 calc R U . . .
C40 C 0.61040(14) 0.3826(4) 0.36239(17) 0.0828(15) Uani 1 1 d . . . . .
C41 C 0.62690(17) 0.4366(4) 0.3320(2) 0.0871(15) Uani 1 1 d . . . . .
H41 H 0.634350 0.492286 0.343677 0.105 Uiso 1 1 calc R U . . .
C42 C 0.63259(15) 0.4071(3) 0.28246(17) 0.0724(11) Uani 1 1 d . . . . .
C43 C 0.6570(6) 0.1732(14) 0.5562(8) 0.142(4) Uani 0.5 1 d D U P A 1
H43A H 0.672091 0.160716 0.591148 0.170 Uiso 0.5 1 calc R U P A 1
H43B H 0.648716 0.119443 0.537885 0.170 Uiso 0.5 1 calc R U P A 1
C44 C 0.6230(8) 0.233(2) 0.5603(12) 0.113(3) Uani 0.5 1 d D U P A 1
H44A H 0.603644 0.208150 0.580478 0.136 Uiso 0.5 1 calc R U P A 1
H44B H 0.630915 0.290035 0.573486 0.136 Uiso 0.5 1 calc R U P A 1
C45 C 0.6112(10) 0.229(2) 0.5010(12) 0.106(4) Uani 0.5 1 d D U P A 1
H45A H 0.607186 0.169756 0.487744 0.127 Uiso 0.5 1 calc R U P A 1
H45B H 0.588284 0.263855 0.488662 0.127 Uiso 0.5 1 calc R U P A 1
C46 C 0.6482(9) 0.268(3) 0.4880(13) 0.113(4) Uani 0.5 1 d D U P A 1
H46A H 0.651821 0.254649 0.451192 0.135 Uiso 0.5 1 calc R U P A 1
H46B H 0.648382 0.329914 0.492976 0.135 Uiso 0.5 1 calc R U P A 1
C47 C 0.7603(5) 0.4768(10) 0.4851(8) 0.146(5) Uani 0.5 1 d D U P A 1
H47A H 0.784824 0.455331 0.475333 0.175 Uiso 0.5 1 calc R U P A 1
H47B H 0.765142 0.500207 0.521321 0.175 Uiso 0.5 1 calc R U P A 1
C48 C 0.7422(4) 0.5434(11) 0.4457(8) 0.139(5) Uani 0.5 1 d D U P A 1
H48A H 0.756957 0.549813 0.415891 0.167 Uiso 0.5 1 calc R U P A 1
H48B H 0.740335 0.599342 0.462918 0.167 Uiso 0.5 1 calc R U P A 1
C49 C 0.7019(4) 0.5055(8) 0.4273(8) 0.119(3) Uani 0.5 1 d D U P A 1
H49A H 0.683215 0.525427 0.450052 0.143 Uiso 0.5 1 calc R U P A 1
H49B H 0.692441 0.522156 0.390356 0.143 Uiso 0.5 1 calc R U P A 1
C50 C 0.7072(7) 0.4087(9) 0.4318(9) 0.177(5) Uani 0.5 1 d D U P A 1
H50A H 0.682734 0.378235 0.433432 0.212 Uiso 0.5 1 calc R U P A 1
H50B H 0.720207 0.384756 0.403250 0.212 Uiso 0.5 1 calc R U P A 1
C51 C 0.7064(8) 0.2119(17) 0.3580(10) 0.123(5) Uani 0.5 1 d D U P A 1
H51A H 0.692913 0.265029 0.365008 0.147 Uiso 0.5 1 calc R U P A 1
H51B H 0.686977 0.166385 0.349181 0.147 Uiso 0.5 1 calc R U P A 1
C52 C 0.7297(6) 0.224(2) 0.3134(12) 0.118(4) Uani 0.5 1 d D U P A 1
H52A H 0.735857 0.285147 0.308960 0.141 Uiso 0.5 1 calc R U P A 1
H52B H 0.715967 0.202054 0.279669 0.141 Uiso 0.5 1 calc R U P A 1
C53 C 0.7662(7) 0.1726(11) 0.3323(8) 0.131(4) Uani 0.5 1 d D U P A 1
H53A H 0.773177 0.134806 0.304250 0.158 Uiso 0.5 1 calc R U P A 1
H53B H 0.788420 0.209555 0.345481 0.158 Uiso 0.5 1 calc R U P A 1
C54 C 0.7522(7) 0.1228(14) 0.3766(7) 0.127(4) Uani 0.5 1 d D U P A 1
H54A H 0.733739 0.077730 0.362645 0.152 Uiso 0.5 1 calc R U P A 1
H54B H 0.773852 0.097128 0.400464 0.152 Uiso 0.5 1 calc R U P A 1
C55 C 0.6071(6) 0.0531(13) 0.3959(10) 0.155(6) Uani 0.5 1 d D U P B 1
H55A H 0.606085 0.086010 0.362809 0.186 Uiso 0.5 1 calc R U P B 1
H55B H 0.589229 0.079247 0.417723 0.186 Uiso 0.5 1 calc R U P B 1
C56 C 0.5959(7) -0.0406(12) 0.3836(7) 0.115(4) Uani 0.5 1 d D U P B 1
H56A H 0.582003 -0.064561 0.411159 0.138 Uiso 0.5 1 calc R U P B 1
H56B H 0.579222 -0.045346 0.348951 0.138 Uiso 0.5 1 calc R U P B 1
C57 C 0.6335(6) -0.0856(15) 0.3827(7) 0.140(5) Uani 0.5 1 d D U P B 1
H57A H 0.643127 -0.079669 0.348469 0.168 Uiso 0.5 1 calc R U P B 1
H57B H 0.632285 -0.146461 0.392226 0.168 Uiso 0.5 1 calc R U P B 1
C58 C 0.6569(7) -0.0329(10) 0.4265(8) 0.149(5) Uani 0.5 1 d D U P B 1
H58A H 0.653520 -0.056545 0.461360 0.178 Uiso 0.5 1 calc R U P B 1
H58B H 0.684629 -0.036252 0.423123 0.178 Uiso 0.5 1 calc R U P B 1
C59 C 0.4875(7) 0.6444(11) 0.1183(7) 0.149(5) Uani 0.5 1 d D U P C 1
H59A H 0.464338 0.609874 0.121059 0.179 Uiso 0.5 1 calc R U P C 1
H59B H 0.511017 0.611312 0.131418 0.179 Uiso 0.5 1 calc R U P C 1
C60 C 0.4879(7) 0.6775(12) 0.0634(8) 0.144(5) Uani 0.5 1 d D U P C 1
H60A H 0.468684 0.645651 0.038759 0.173 Uiso 0.5 1 calc R U P C 1
H60B H 0.513608 0.666370 0.053118 0.173 Uiso 0.5 1 calc R U P C 1
C61 C 0.4793(6) 0.7715(10) 0.0572(6) 0.132(4) Uani 0.5 1 d D U P C 1
H61A H 0.454522 0.781448 0.034074 0.158 Uiso 0.5 1 calc R U P C 1
H61B H 0.500098 0.801700 0.042496 0.158 Uiso 0.5 1 calc R U P C 1
C62 C 0.4773(7) 0.7997(11) 0.1136(6) 0.134(4) Uani 0.5 1 d D U P C 1
H62A H 0.496009 0.845679 0.124506 0.161 Uiso 0.5 1 calc R U P C 1
H62B H 0.451078 0.819955 0.117278 0.161 Uiso 0.5 1 calc R U P C 1
C63 C 0.3952(6) 0.7545(16) 0.2928(7) 0.162(4) Uani 0.5 1 d D U P C 1
H63A H 0.402944 0.807267 0.312536 0.194 Uiso 0.5 1 calc R U P C 1
H63B H 0.387089 0.711913 0.317405 0.194 Uiso 0.5 1 calc R U P C 1
C64 C 0.3630(7) 0.7718(18) 0.2475(7) 0.140(5) Uani 0.5 1 d D U P C 1
H64A H 0.361104 0.833303 0.239289 0.168 Uiso 0.5 1 calc R U P C 1
H64B H 0.337884 0.751959 0.256277 0.168 Uiso 0.5 1 calc R U P C 1
C65 C 0.3744(6) 0.7217(15) 0.2012(7) 0.147(5) Uani 0.5 1 d D U P C 1
H65A H 0.352821 0.685649 0.184512 0.177 Uiso 0.5 1 calc R U P C 1
H65B H 0.382445 0.760099 0.174256 0.177 Uiso 0.5 1 calc R U P C 1
C66 C 0.4077(6) 0.6681(14) 0.2269(6) 0.177(5) Uani 0.5 1 d D U P C 1
H66A H 0.398516 0.615065 0.241644 0.212 Uiso 0.5 1 calc R U P C 1
H66B H 0.425387 0.653654 0.201445 0.212 Uiso 0.5 1 calc R U P C 1
O1A O 0.6753(9) 0.228(2) 0.5108(7) 0.116(3) Uani 0.5 1 d D . P A 2
C43A C 0.6672(6) 0.2149(16) 0.5632(7) 0.142(4) Uani 0.5 1 d D . P A 2
H43C H 0.680445 0.258939 0.586828 0.170 Uiso 0.5 1 calc R U P A 2
H43D H 0.677509 0.158797 0.575933 0.170 Uiso 0.5 1 calc R U P A 2
C44A C 0.6241(7) 0.218(2) 0.5660(13) 0.113(3) Uani 0.5 1 d D . P A 2
H44C H 0.614479 0.161919 0.576055 0.136 Uiso 0.5 1 calc R U P A 2
H44D H 0.618054 0.261285 0.591548 0.136 Uiso 0.5 1 calc R U P A 2
C45A C 0.6070(10) 0.241(2) 0.5102(11) 0.106(4) Uani 0.5 1 d D . P A 2
H45C H 0.590819 0.194533 0.493490 0.127 Uiso 0.5 1 calc R U P A 2
H45D H 0.590806 0.292974 0.510243 0.127 Uiso 0.5 1 calc R U P A 2
C46A C 0.6403(8) 0.258(3) 0.4801(13) 0.113(4) Uani 0.5 1 d D . P A 2
H46C H 0.635941 0.228136 0.445789 0.135 Uiso 0.5 1 calc R U P A 2
H46D H 0.642296 0.319727 0.473243 0.135 Uiso 0.5 1 calc R U P A 2
O3A O 0.7336(11) 0.199(3) 0.3968(10) 0.116(3) Uani 0.5 1 d D . P A 2
C51A C 0.7147(7) 0.2389(17) 0.3500(10) 0.123(5) Uani 0.5 1 d D . P A 2
H51C H 0.711452 0.300672 0.355134 0.147 Uiso 0.5 1 calc R U P A 2
H51D H 0.689315 0.212795 0.337405 0.147 Uiso 0.5 1 calc R U P A 2
C52A C 0.7437(8) 0.2203(19) 0.3132(12) 0.118(4) Uani 0.5 1 d D . P A 2
H52C H 0.762705 0.267235 0.314778 0.141 Uiso 0.5 1 calc R U P A 2
H52D H 0.730454 0.215676 0.276422 0.141 Uiso 0.5 1 calc R U P A 2
C53A C 0.7643(9) 0.1374(11) 0.3298(7) 0.131(4) Uani 0.5 1 d D . P A 2
H53C H 0.749910 0.087654 0.313517 0.158 Uiso 0.5 1 calc R U P A 2
H53D H 0.790852 0.136688 0.321101 0.158 Uiso 0.5 1 calc R U P A 2
C54A C 0.7640(7) 0.1406(14) 0.3888(6) 0.127(4) Uani 0.5 1 d D . P A 2
H54C H 0.759039 0.083466 0.402476 0.152 Uiso 0.5 1 calc R U P A 2
H54D H 0.789126 0.161238 0.407201 0.152 Uiso 0.5 1 calc R U P A 2
O4A O 0.6022(5) 0.0309(10) 0.3636(7) 0.175(6) Uani 0.5 1 d D . P D 2
C55A C 0.5989(7) -0.0587(11) 0.3665(7) 0.115(4) Uani 0.5 1 d D . P D 2
H55C H 0.597602 -0.083111 0.330715 0.138 Uiso 0.5 1 calc R U P D 2
H55D H 0.574650 -0.073345 0.379987 0.138 Uiso 0.5 1 calc R U P D 2
C56A C 0.6321(6) -0.0967(15) 0.4018(7) 0.140(5) Uani 0.5 1 d D . P D 2
H56C H 0.639712 -0.152584 0.388920 0.168 Uiso 0.5 1 calc R U P D 2
H56D H 0.627178 -0.101655 0.438740 0.168 Uiso 0.5 1 calc R U P D 2
C57A C 0.6612(6) -0.0268(11) 0.3948(9) 0.149(5) Uani 0.5 1 d D . P D 2
H57C H 0.677380 -0.015607 0.429173 0.178 Uiso 0.5 1 calc R U P D 2
H57D H 0.678344 -0.046557 0.369838 0.178 Uiso 0.5 1 calc R U P D 2
C58A C 0.6416(6) 0.0549(13) 0.3742(11) 0.181(5) Uani 0.5 1 d D . P D 2
H58C H 0.645605 0.100504 0.401094 0.217 Uiso 0.5 1 calc R U P D 2
H58D H 0.651089 0.074352 0.341757 0.217 Uiso 0.5 1 calc R U P D 2
O2A O 0.7482(4) 0.3947(8) 0.4448(7) 0.162(4) Uani 0.5 1 d D . P A 2
C47A C 0.7657(5) 0.4781(10) 0.4537(9) 0.146(5) Uani 0.5 1 d D . P A 2
H47C H 0.770978 0.503589 0.420171 0.175 Uiso 0.5 1 calc R U P A 2
H47D H 0.790044 0.474873 0.478642 0.175 Uiso 0.5 1 calc R U P A 2
C48A C 0.7355(4) 0.5287(11) 0.4770(9) 0.139(5) Uani 0.5 1 d D . P A 2
H48C H 0.728371 0.581340 0.456709 0.167 Uiso 0.5 1 calc R U P A 2
H48D H 0.744135 0.543126 0.514468 0.167 Uiso 0.5 1 calc R U P A 2
C49A C 0.7021(4) 0.4634(9) 0.4707(7) 0.119(3) Uani 0.5 1 d D . P A 2
H49C H 0.704698 0.419329 0.498565 0.143 Uiso 0.5 1 calc R U P A 2
H49D H 0.676199 0.489791 0.466518 0.143 Uiso 0.5 1 calc R U P A 2
C50A C 0.7142(5) 0.4330(12) 0.4184(7) 0.177(5) Uani 0.5 1 d D . P A 2
H50C H 0.695922 0.391657 0.399241 0.212 Uiso 0.5 1 calc R U P A 2
H50D H 0.719237 0.480198 0.394803 0.212 Uiso 0.5 1 calc R U P A 2
O5A O 0.4812(8) 0.7286(11) 0.1427(9) 0.140(3) Uani 0.5 1 d D . P C 2
C59A C 0.4596(7) 0.6670(13) 0.1094(7) 0.149(5) Uani 0.5 1 d D . P C 2
H59C H 0.431634 0.678441 0.106824 0.179 Uiso 0.5 1 calc R U P C 2
H59D H 0.464843 0.609065 0.123649 0.179 Uiso 0.5 1 calc R U P C 2
C60A C 0.4723(6) 0.6750(16) 0.0560(8) 0.144(5) Uani 0.5 1 d D . P C 2
H60C H 0.452244 0.704105 0.031106 0.173 Uiso 0.5 1 calc R U P C 2
H60D H 0.476861 0.618065 0.041713 0.173 Uiso 0.5 1 calc R U P C 2
C62A C 0.5018(7) 0.7805(11) 0.1103(7) 0.134(4) Uani 0.5 1 d D . P C 2
H62C H 0.526537 0.799634 0.130653 0.161 Uiso 0.5 1 calc R U P C 2
H62D H 0.486404 0.831259 0.097984 0.161 Uiso 0.5 1 calc R U P C 2
C61A C 0.5093(6) 0.7264(11) 0.0632(6) 0.132(4) Uani 0.5 1 d D . P C 2
H61C H 0.511770 0.761516 0.031864 0.158 Uiso 0.5 1 calc R U P C 2
H61D H 0.532349 0.689965 0.071872 0.158 Uiso 0.5 1 calc R U P C 2
O6A O 0.4284(4) 0.7327(17) 0.2455(6) 0.204(5) Uani 0.5 1 d D . P C 2
C63A C 0.4138(5) 0.6958(18) 0.2902(7) 0.162(4) Uani 0.5 1 d D . P C 2
H63C H 0.424382 0.724927 0.323416 0.194 Uiso 0.5 1 calc R U P C 2
H63D H 0.419843 0.634413 0.293470 0.194 Uiso 0.5 1 calc R U P C 2
C64A C 0.3712(4) 0.7106(15) 0.2764(8) 0.179(12) Uani 0.5 1 d D . P C 2
H64C H 0.359971 0.732020 0.307129 0.215 Uiso 0.5 1 calc R U P C 2
H64D H 0.357573 0.658025 0.263120 0.215 Uiso 0.5 1 calc R U P C 2
C65A C 0.3694(8) 0.7777(16) 0.2332(9) 0.140(5) Uani 0.5 1 d D . P C 2
H65C H 0.378470 0.834074 0.247023 0.168 Uiso 0.5 1 calc R U P C 2
H65D H 0.343433 0.782753 0.212276 0.168 Uiso 0.5 1 calc R U P C 2
C66A C 0.3981(6) 0.7345(19) 0.2025(6) 0.177(5) Uani 0.5 1 d D . P C 2
H66C H 0.389763 0.676929 0.190056 0.212 Uiso 0.5 1 calc R U P C 2
H66D H 0.404339 0.769286 0.172702 0.212 Uiso 0.5 1 calc R U P C 2
O8 O 0.4787(3) 0.8908(5) 0.2757(4) 0.105(2) Uani 0.5 1 d D U P C -1
C71 C 0.5120(3) 0.9404(8) 0.2933(5) 0.113(4) Uani 0.5 1 d D U P C -1
H71A H 0.534415 0.903604 0.305687 0.135 Uiso 0.5 1 calc R U P C -1
H71B H 0.507445 0.978880 0.322263 0.135 Uiso 0.5 1 calc R U P C -1
C72 C 0.5187(3) 0.9913(10) 0.2440(5) 0.113(3) Uani 0.5 1 d D U P C -1
H72A H 0.531955 1.045759 0.253953 0.135 Uiso 0.5 1 calc R U P C -1
H72B H 0.534146 0.958260 0.221707 0.135 Uiso 0.5 1 calc R U P C -1
C73 C 0.4777(4) 1.0062(9) 0.2156(5) 0.115(4) Uani 0.5 1 d D U P C -1
H73A H 0.469211 1.065142 0.221096 0.138 Uiso 0.5 1 calc R U P C -1
H73B H 0.476116 0.995664 0.177227 0.138 Uiso 0.5 1 calc R U P C -1
C74 C 0.4533(3) 0.9424(8) 0.2408(6) 0.113(4) Uani 0.5 1 d D U P C -1
H74A H 0.435097 0.972448 0.260501 0.136 Uiso 0.5 1 calc R U P C -1
H74B H 0.438228 0.906761 0.213295 0.136 Uiso 0.5 1 calc R U P C -1
O7 O 0.5028(4) 0.5601(5) 0.2693(4) 0.139(4) Uani 0.5 1 d D U P C -1
C67 C 0.4748(5) 0.4949(10) 0.2720(7) 0.130(4) Uani 0.5 1 d D U P C -1
H67A H 0.448404 0.518380 0.268490 0.156 Uiso 0.5 1 calc R U P C -1
H67B H 0.480313 0.462295 0.305341 0.156 Uiso 0.5 1 calc R U P C -1
C68 C 0.4807(3) 0.4405(8) 0.2241(5) 0.096(3) Uani 0.5 1 d D U P C -1
H68A H 0.470275 0.382444 0.226816 0.115 Uiso 0.5 1 calc R U P C -1
H68B H 0.468341 0.466845 0.190726 0.115 Uiso 0.5 1 calc R U P C -1
C69 C 0.5244(3) 0.4392(9) 0.2274(7) 0.117(4) Uani 0.5 1 d D U P C -1
H69A H 0.535547 0.385766 0.243444 0.141 Uiso 0.5 1 calc R U P C -1
H69B H 0.532448 0.446527 0.192184 0.141 Uiso 0.5 1 calc R U P C -1
C70 C 0.5359(4) 0.5144(10) 0.2625(9) 0.154(5) Uani 0.5 1 d D U P C -1
H70A H 0.549266 0.494798 0.297124 0.185 Uiso 0.5 1 calc R U P C -1
H70B H 0.553784 0.551275 0.246220 0.185 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 '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'
Si Si 0.2541 0.3302 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Zn1 Si1 40.53(8) . . ?
N1 Zn1 N2 81.01(11) . . ?
N1 Zn1 C37 137.56(13) . . ?
N2 Zn1 Si1 40.56(7) . . ?
N2 Zn1 C37 140.66(13) . . ?
C37 Zn1 Si1 171.75(13) . . ?
O1 K1 O1 180.0 7_656 . ?
O1 K1 O3A 83.3(11) . 7_656 ?
O1 K1 O3A 96.7(11) 7_656 7_656 ?
O2 K1 O1 92.7(8) . 7_656 ?
O2 K1 O1 87.3(8) . . ?
O2 K1 O1 87.3(8) 7_656 7_656 ?
O2 K1 O1 92.7(8) 7_656 . ?
O2 K1 O2 180.0 7_656 . ?
O2 K1 O3 99.1(8) . . ?
O2 K1 O3 99.1(8) 7_656 7_656 ?
O2 K1 O3 80.9(8) . 7_656 ?
O2 K1 O3 80.9(8) 7_656 . ?
O2 K1 O1A 85.5(8) 7_656 7_656 ?
O2 K1 O1A 94.5(8) . 7_656 ?
O2 K1 O3A 84.8(8) . 7_656 ?
O2 K1 O3A 95.2(8) 7_656 7_656 ?
O2 K1 O2A 25.9(4) 7_656 7_656 ?
O2 K1 O2A 154.1(4) . 7_656 ?
O3 K1 O1 95.3(11) 7_656 7_656 ?
O3 K1 O1 84.7(11) 7_656 . ?
O3 K1 O1 95.3(11) . . ?
O3 K1 O1 84.7(11) . 7_656 ?
O3 K1 O3 180.0 . 7_656 ?
O3 K1 O1A 91.6(11) . 7_656 ?
O3 K1 O1A 88.4(11) 7_656 7_656 ?
O3 K1 O3A 4.2(18) 7_656 7_656 ?
O3 K1 O3A 175.8(18) . 7_656 ?
O3 K1 O2A 99.9(10) . 7_656 ?
O3 K1 O2A 80.1(10) 7_656 7_656 ?
O1A K1 O3A 90.4(10) 7_656 . ?
O1A K1 O3A 89.6(10) . . ?
O2A K1 O1A 77.7(7) 7_656 . ?
O2A K1 O1A 102.3(7) . . ?
O2A K1 O3A 75.9(9) . . ?
O2A K1 O3A 104.1(9) 7_656 . ?
O2A K1 O2A 180.0 7_656 . ?
O5 K2 O5 179.3(7) . 2_655 ?
O5 K2 O6 98.1(7) 2_655 2_655 ?
O5 K2 O6 98.1(7) . . ?
O5 K2 O6 81.9(7) . 2_655 ?
O5 K2 O6 81.9(7) 2_655 . ?
O5 K2 C66 78.4(6) 2_655 2_655 ?
O5 K2 C66 101.4(7) . 2_655 ?
O5 K2 O5A 4.1(11) 2_655 2_655 ?
O5 K2 O5A 176.0(11) . 2_655 ?
O5 K2 C63A 106.1(7) 2_655 2_655 ?
O5 K2 C63A 73.8(7) . 2_655 ?
O5 K2 O8 77.4(4) 2_655 . ?
O5 K2 O8 103.3(4) . . ?
O6 K2 O6 178.0(11) . 2_655 ?
O6 K2 C66 24.7(3) 2_655 2_655 ?
O6 K2 C66 154.0(6) . 2_655 ?
O6 K2 O5A 94.2(7) 2_655 2_655 ?
O6 K2 O5A 85.9(7) . 2_655 ?
O6 K2 C63A 167.8(5) . 2_655 ?
O6 K2 C63A 10.8(6) 2_655 2_655 ?
O6 K2 O8 71.5(6) . . ?
O6 K2 O8 110.5(6) 2_655 . ?
C66 K2 C63A 28.7(5) 2_655 2_655 ?
O5A K2 O5A 178.1(7) 2_655 . ?
O5A K2 C63A 77.8(6) . 2_655 ?
O5A K2 C63A 102.4(6) 2_655 2_655 ?
O6A K2 O5A 97.9(6) 2_655 . ?
O6A K2 O5A 82.0(6) . . ?
O6A K2 O6A 174.9(12) 2_655 . ?
O6A K2 C63A 22.9(3) 2_655 2_655 ?
O6A K2 C63A 159.0(4) . 2_655 ?
O8 K2 C66 119.6(4) . 2_655 ?
O8 K2 C63A 118.8(5) . 2_655 ?
O7 K2 O5 100.3(4) . . ?
O7 K2 O5 79.0(4) . 2_655 ?
O7 K2 O6 87.8(6) . . ?
O7 K2 O6 90.2(6) . 2_655 ?
O7 K2 C66 72.1(5) . 2_655 ?
O7 K2 O5A 80.4(4) . 2_655 ?
O7 K2 C63A 84.8(6) . 2_655 ?
O7 K2 O8 150.4(4) . . ?
N1 Si1 Zn1 48.15(8) . . ?
N1 Si1 N2 96.76(13) . . ?
N1 Si1 C1 113.62(15) . . ?
N1 Si1 C7 115.79(15) . . ?
N2 Si1 Zn1 48.72(9) . . ?
N2 Si1 C1 113.99(15) . . ?
N2 Si1 C7 114.46(14) . . ?
C1 Si1 Zn1 124.81(13) . . ?
C7 Si1 Zn1 132.36(11) . . ?
C7 Si1 C1 102.84(16) . . ?
C43 O1 K1 140(2) . . ?
C46 O1 K1 112.9(16) . . ?
C46 O1 C43 105(2) . . ?
C47 O2 K1 121.4(11) . . ?
C50 O2 K1 104.1(10) . . ?
C50 O2 C47 114.3(15) . . ?
C51 O3 K1 133.2(19) . . ?
C51 O3 C54 96(2) . . ?
C54 O3 K1 130.3(15) . . ?
C58 O4 C55 106.3(16) . . ?
C59 O5 K2 117.8(13) . . ?
C59 O5 C62 119.1(19) . . ?
C62 O5 K2 123.0(13) . . ?
C63 O6 K2 151.5(15) . . ?
C63 O6 C66 104.8(12) . . ?
C66 O6 K2 103.1(12) . . ?
Si1 N1 Zn1 91.32(11) . . ?
C13 N1 Zn1 132.1(2) . . ?
C13 N1 Si1 136.5(2) . . ?
Si1 N2 Zn1 90.71(12) . . ?
C25 N2 Zn1 129.6(2) . . ?
C25 N2 Si1 132.7(2) . . ?
C2 C1 Si1 122.1(3) . . ?
C2 C1 C6 116.4(4) . . ?
C6 C1 Si1 121.3(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Si1 121.5(3) . . ?
C8 C7 C12 117.4(4) . . ?
C12 C7 Si1 121.2(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N1 C13 C14 121.6(3) . . ?
N1 C13 C18 120.0(3) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C14 C19 120.5(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C19 120.0(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C23 121.3(3) . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 C23 118.6(4) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 113.3(3) . . ?
C14 C19 C21 110.2(4) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.2(4) . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C18 C23 C22 114.0(4) . . ?
C18 C23 H23 107.2 . . ?
C18 C23 C24 110.3(4) . . ?
C22 C23 H23 107.2 . . ?
C22 C23 C24 110.5(4) . . ?
C24 C23 H23 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 121.2(3) . . ?
N2 C25 C30 121.1(3) . . ?
C30 C25 C26 117.8(3) . . ?
C25 C26 C31 118.9(3) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 C31 121.4(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.3(3) . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 C34 119.1(4) . . ?
C26 C31 H31 107.1 . . ?
C26 C31 C32 114.0(5) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 C26 111.2(4) . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 110.1(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.7 . . ?
C30 C34 C35 114.6(4) . . ?
C30 C34 C36 111.1(4) . . ?
C35 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C36 C34 C35 110.6(4) . . ?
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 . . ?
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 . . ?
C38 C37 Zn1 119.0(3) . . ?
C38 C37 C42 112.9(4) . . ?
C42 C37 Zn1 128.0(3) . . ?
F3 C38 C39 116.0(4) . . ?
C37 C38 F3 118.2(3) . . ?
C37 C38 C39 125.9(5) . . ?
C38 C39 H39 122.0 . . ?
C40 C39 C38 116.0(5) . . ?
C40 C39 H39 122.0 . . ?
F2 C40 C39 118.3(6) . . ?
C41 C40 F2 118.6(6) . . ?
C41 C40 C39 123.1(4) . . ?
C40 C41 H41 121.6 . . ?
C40 C41 C42 116.7(5) . . ?
C42 C41 H41 121.6 . . ?
F1 C42 C37 118.7(4) . . ?
F1 C42 C41 116.0(5) . . ?
C37 C42 C41 125.3(5) . . ?
O1 C43 H43A 112.3 . . ?
O1 C43 H43B 112.3 . . ?
O1 C43 C44 98(2) . . ?
H43A C43 H43B 109.9 . . ?
C44 C43 H43A 112.3 . . ?
C44 C43 H43B 112.3 . . ?
C43 C44 H44A 113.6 . . ?
C43 C44 H44B 113.6 . . ?
H44A C44 H44B 110.8 . . ?
C45 C44 C43 90(2) . . ?
C45 C44 H44A 113.6 . . ?
C45 C44 H44B 113.6 . . ?
C44 C45 H45A 112.7 . . ?
C44 C45 H45B 112.7 . . ?
H45A C45 H45B 110.2 . . ?
C46 C45 C44 95(3) . . ?
C46 C45 H45A 112.7 . . ?
C46 C45 H45B 112.7 . . ?
O1 C46 C45 103(3) . . ?
O1 C46 H46A 111.1 . . ?
O1 C46 H46B 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 H47A 111.2 . . ?
O2 C47 H47B 111.2 . . ?
O2 C47 C48 102.8(13) . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C47 C48 H48A 111.3 . . ?
C47 C48 H48B 111.3 . . ?
C47 C48 C49 102.2(13) . . ?
H48A C48 H48B 109.2 . . ?
C49 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 C48 105.3(13) . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
O2 C50 C49 95.3(13) . . ?
O2 C50 H50A 112.7 . . ?
O2 C50 H50B 112.7 . . ?
C49 C50 H50A 112.7 . . ?
C49 C50 H50B 112.7 . . ?
H50A C50 H50B 110.2 . . ?
O3 C51 H51A 110.7 . . ?
O3 C51 H51B 110.7 . . ?
O3 C51 C52 105(2) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102(2) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C52 C53 H53A 111.9 . . ?
C52 C53 H53B 111.9 . . ?
H53A C53 H53B 109.6 . . ?
C54 C53 C52 99.3(19) . . ?
C54 C53 H53A 111.9 . . ?
C54 C53 H53B 111.9 . . ?
O3 C54 C53 101(2) . . ?
O3 C54 H54A 111.5 . . ?
O3 C54 H54B 111.5 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.4 . . ?
O4 C55 H55A 110.3 . . ?
O4 C55 H55B 110.3 . . ?
O4 C55 C56 106.9(16) . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 C55 104.7(18) . . ?
C57 C56 H56A 110.8 . . ?
C57 C56 H56B 110.8 . . ?
C56 C57 H57A 112.5 . . ?
C56 C57 H57B 112.5 . . ?
C56 C57 C58 96.4(17) . . ?
H57A C57 H57B 110.0 . . ?
C58 C57 H57A 112.5 . . ?
C58 C57 H57B 112.5 . . ?
O4 C58 C57 111.0(17) . . ?
O4 C58 H58A 109.4 . . ?
O4 C58 H58B 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
O5 C59 H59A 112.2 . . ?
O5 C59 H59B 112.2 . . ?
O5 C59 C60 97.9(17) . . ?
H59A C59 H59B 109.8 . . ?
C60 C59 H59A 112.2 . . ?
C60 C59 H59B 112.2 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C59 C60 C61 114.0(17) . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 111.2 . . ?
C60 C61 H61B 111.2 . . ?
C60 C61 C62 102.8(15) . . ?
H61A C61 H61B 109.1 . . ?
C62 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
O5 C62 C61 104.2(16) . . ?
O5 C62 H62A 110.9 . . ?
O5 C62 H62B 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O6 C63 H63A 110.9 . . ?
O6 C63 H63B 110.9 . . ?
O6 C63 C64 104.2(15) . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
C63 C64 C65 104.4(16) . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
C64 C65 H65A 111.2 . . ?
C64 C65 H65B 111.2 . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 C64 103.0(16) . . ?
C66 C65 H65A 111.2 . . ?
C66 C65 H65B 111.2 . . ?
O6 C66 C65 102.6(16) . . ?
O6 C66 H66A 111.3 . . ?
O6 C66 H66B 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C43A O1A K1 116.4(18) . . ?
C43A O1A C46A 107(2) . . ?
C46A O1A K1 132.0(16) . . ?
O1A C43A H43C 109.2 . . ?
O1A C43A H43D 109.2 . . ?
O1A C43A C44A 112(2) . . ?
H43C C43A H43D 107.9 . . ?
C44A C43A H43C 109.2 . . ?
C44A C43A H43D 109.2 . . ?
C43A C44A H44C 111.2 . . ?
C43A C44A H44D 111.2 . . ?
H44C C44A H44D 109.1 . . ?
C45A C44A C43A 103(2) . . ?
C45A C44A H44C 111.2 . . ?
C45A C44A H44D 111.2 . . ?
C44A C45A H45C 110.3 . . ?
C44A C45A H45D 110.3 . . ?
H45C C45A H45D 108.5 . . ?
C46A C45A C44A 107(3) . . ?
C46A C45A H45C 110.3 . . ?
C46A C45A H45D 110.3 . . ?
O1A C46A C45A 109(3) . . ?
O1A C46A H46C 109.8 . . ?
O1A C46A H46D 109.8 . . ?
C45A C46A H46C 109.8 . . ?
C45A C46A H46D 109.8 . . ?
H46C C46A H46D 108.3 . . ?
C51A O3A K1 133(2) . . ?
C51A O3A C54A 115(2) . . ?
C54A O3A K1 105.6(14) . . ?
O3A C51A H51C 111.9 . . ?
O3A C51A H51D 111.9 . . ?
O3A C51A C52A 99(2) . . ?
H51C C51A H51D 109.6 . . ?
C52A C51A H51C 111.9 . . ?
C52A C51A H51D 111.9 . . ?
C51A C52A H52C 109.9 . . ?
C51A C52A H52D 109.9 . . ?
C51A C52A C53A 109(2) . . ?
H52C C52A H52D 108.3 . . ?
C53A C52A H52C 109.9 . . ?
C53A C52A H52D 109.9 . . ?
C52A C53A H53C 111.7 . . ?
C52A C53A H53D 111.7 . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A C52A 100.3(17) . . ?
C54A C53A H53C 111.7 . . ?
C54A C53A H53D 111.7 . . ?
O3A C54A C53A 106(2) . . ?
O3A C54A H54C 110.5 . . ?
O3A C54A H54D 110.5 . . ?
C53A C54A H54C 110.5 . . ?
C53A C54A H54D 110.5 . . ?
H54C C54A H54D 108.7 . . ?
C55A O4A C58A 109.8(17) . . ?
O4A C55A H55C 109.3 . . ?
O4A C55A H55D 109.3 . . ?
O4A C55A C56A 111.6(17) . . ?
H55C C55A H55D 108.0 . . ?
C56A C55A H55C 109.3 . . ?
C56A C55A H55D 109.3 . . ?
C55A C56A H56C 112.4 . . ?
C55A C56A H56D 112.4 . . ?
C55A C56A C57A 96.7(17) . . ?
H56C C56A H56D 110.0 . . ?
C57A C56A H56C 112.4 . . ?
C57A C56A H56D 112.4 . . ?
C56A C57A H57C 109.2 . . ?
C56A C57A H57D 109.2 . . ?
H57C C57A H57D 107.9 . . ?
C58A C57A C56A 111.8(18) . . ?
C58A C57A H57C 109.2 . . ?
C58A C57A H57D 109.2 . . ?
O4A C58A C57A 102.8(17) . . ?
O4A C58A H58C 111.2 . . ?
O4A C58A H58D 111.2 . . ?
C57A C58A H58C 111.2 . . ?
C57A C58A H58D 111.2 . . ?
H58C C58A H58D 109.1 . . ?
C47A O2A K1 135.2(13) . . ?
C50A O2A K1 124.5(11) . . ?
C50A O2A C47A 89.9(13) . . ?
O2A C47A H47C 111.1 . . ?
O2A C47A H47D 111.1 . . ?
O2A C47A C48A 103.5(15) . . ?
O2A C47A C50A 44.4(7) . . ?
H47C C47A H47D 109.0 . . ?
C48A C47A H47C 111.1 . . ?
C48A C47A H47D 111.1 . . ?
C48A C47A C50A 74.4(11) . . ?
C50A C47A H47C 91.4 . . ?
C50A C47A H47D 154.0 . . ?
C47A C48A H48C 111.8 . . ?
C47A C48A H48D 111.8 . . ?
C47A C48A C49A 99.9(13) . . ?
H48C C48A H48D 109.5 . . ?
C49A C48A H48C 111.8 . . ?
C49A C48A H48D 111.8 . . ?
C48A C49A H49C 113.7 . . ?
C48A C49A H49D 113.7 . . ?
H49C C49A H49D 110.9 . . ?
C50A C49A C48A 89.7(13) . . ?
C50A C49A H49C 113.7 . . ?
C50A C49A H49D 113.7 . . ?
O2A C50A C47A 45.7(7) . . ?
O2A C50A C49A 92.1(10) . . ?
O2A C50A H50C 113.3 . . ?
O2A C50A H50D 113.3 . . ?
C47A C50A H50C 156.9 . . ?
C47A C50A H50D 77.3 . . ?
C49A C50A C47A 81.0(10) . . ?
C49A C50A H50C 113.3 . . ?
C49A C50A H50D 113.3 . . ?
H50C C50A H50D 110.6 . . ?
C59A O5A K2 128.1(13) . . ?
C59A O5A C62A 107.9(19) . . ?
C62A O5A K2 121.6(14) . . ?
O5A C59A H59C 110.4 . . ?
O5A C59A H59D 110.4 . . ?
O5A C59A C60A 106.5(18) . . ?
H59C C59A H59D 108.6 . . ?
C60A C59A H59C 110.4 . . ?
C60A C59A H59D 110.4 . . ?
C59A C60A H60C 110.3 . . ?
C59A C60A H60D 110.3 . . ?
C59A C60A C61A 107.2(16) . . ?
H60C C60A H60D 108.5 . . ?
C61A C60A H60C 110.3 . . ?
C61A C60A H60D 110.3 . . ?
O5A C62A H62C 110.2 . . ?
O5A C62A H62D 110.2 . . ?
O5A C62A C61A 107.3(16) . . ?
H62C C62A H62D 108.5 . . ?
C61A C62A H62C 110.2 . . ?
C61A C62A H62D 110.2 . . ?
C60A C61A C62A 98.7(16) . . ?
C60A C61A H61C 112.0 . . ?
C60A C61A H61D 112.0 . . ?
C62A C61A H61C 112.0 . . ?
C62A C61A H61D 112.0 . . ?
H61C C61A H61D 109.7 . . ?
C63A O6A K2 114.6(11) . . ?
C66A O6A K2 132.2(12) . . ?
C66A O6A C63A 108.2(12) . . ?
O6A C63A H63C 111.4 . . ?
O6A C63A H63D 111.4 . . ?
O6A C63A C64A 102.0(10) . . ?
H63C C63A H63D 109.2 . . ?
C64A C63A H63C 111.4 . . ?
C64A C63A H63D 111.4 . . ?
C63A C64A H64C 111.3 . . ?
C63A C64A H64D 111.3 . . ?
C63A C64A C65A 102.1(14) . . ?
H64C C64A H64D 109.2 . . ?
C65A C64A H64C 111.3 . . ?
C65A C64A H64D 111.3 . . ?
C64A C65A H65C 112.5 . . ?
C64A C65A H65D 112.5 . . ?
C64A C65A C66A 96.1(15) . . ?
H65C C65A H65D 110.1 . . ?
C66A C65A H65C 112.5 . . ?
C66A C65A H65D 112.5 . . ?
O6A C66A C65A 94.9(16) . . ?
O6A C66A H66C 112.8 . . ?
O6A C66A H66D 112.8 . . ?
C65A C66A H66C 112.8 . . ?
C65A C66A H66D 112.8 . . ?
H66C C66A H66D 110.2 . . ?
C71 O8 K2 110.4(8) . . ?
C71 O8 C74 107.2(8) . . ?
C74 O8 K2 123.0(8) . . ?
O8 C71 H71A 110.9 . . ?
O8 C71 H71B 110.9 . . ?
O8 C71 C72 104.1(9) . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C71 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 C71 102.9(8) . . ?
C73 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C72 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C74 C73 C72 104.1(8) . . ?
C74 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
O8 C74 C73 107.6(8) . . ?
O8 C74 H74A 110.2 . . ?
O8 C74 H74B 110.2 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C67 O7 K2 135.2(10) . . ?
C70 O7 K2 119.3(11) . . ?
C70 O7 C67 103.1(11) . . ?
O7 C67 H67A 111.6 . . ?
O7 C67 H67B 111.6 . . ?
O7 C67 C68 100.8(9) . . ?
H67A C67 H67B 109.4 . . ?
C68 C67 H67A 111.6 . . ?
C68 C67 H67B 111.6 . . ?
C67 C68 H68A 111.3 . . ?
C67 C68 H68B 111.3 . . ?
H68A C68 H68B 109.2 . . ?
C69 C68 C67 102.4(11) . . ?
C69 C68 H68A 111.3 . . ?
C69 C68 H68B 111.3 . . ?
C68 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
H69A C69 H69B 109.3 . . ?
C70 C69 C68 101.6(11) . . ?
C70 C69 H69A 111.4 . . ?
C70 C69 H69B 111.4 . . ?
O7 C70 C69 108.9(11) . . ?
O7 C70 H70A 109.9 . . ?
O7 C70 H70B 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Si1 2.6197(9) . ?
Zn1 N1 1.952(2) . ?
Zn1 N2 1.969(3) . ?
Zn1 C37 1.970(3) . ?
K1 O1 2.74(3) . ?
K1 O1 2.74(3) 7_656 ?
K1 O2 2.643(14) 7_656 ?
K1 O2 2.643(14) . ?
K1 O3 2.66(3) . ?
K1 O3 2.66(3) 7_656 ?
K1 O1A 2.70(3) . ?
K1 O1A 2.70(3) 7_656 ?
K1 O3A 2.74(3) 7_656 ?
K1 O3A 2.74(3) . ?
K1 O2A 2.676(14) . ?
K1 O2A 2.676(14) 7_656 ?
K2 O5 2.67(2) . ?
K2 O5 2.67(2) 2_655 ?
K2 O6 2.703(17) 2_655 ?
K2 O6 2.703(17) . ?
K2 C66 3.33(2) 2_655 ?
K2 O5A 2.73(2) 2_655 ?
K2 O5A 2.73(2) . ?
K2 O6A 2.501(15) 2_655 ?
K2 O6A 2.501(15) . ?
K2 C63A 3.367(17) 2_655 ?
K2 O8 2.809(8) . ?
K2 O7 2.650(9) . ?
Si1 N1 1.703(3) . ?
Si1 N2 1.704(2) . ?
Si1 C1 1.896(4) . ?
Si1 C7 1.887(3) . ?
F1 C42 1.352(6) . ?
F2 C40 1.359(5) . ?
F3 C38 1.366(5) . ?
O1 C43 1.435(10) . ?
O1 C46 1.431(9) . ?
O2 C47 1.446(9) . ?
O2 C50 1.404(10) . ?
O3 C51 1.425(10) . ?
O3 C54 1.435(10) . ?
O4 C55 1.415(10) . ?
O4 C58 1.404(10) . ?
O5 C59 1.432(10) . ?
O5 C62 1.433(10) . ?
O6 C63 1.426(10) . ?
O6 C66 1.427(10) . ?
N1 C13 1.404(4) . ?
N2 C25 1.405(4) . ?
C1 C2 1.395(6) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.350(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(5) . ?
C13 C18 1.413(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.500(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(5) . ?
C18 C23 1.516(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.530(6) . ?
C19 C21 1.540(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.536(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.538(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.419(5) . ?
C25 C30 1.411(6) . ?
C26 C27 1.400(6) . ?
C26 C31 1.497(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(6) . ?
C30 C34 1.517(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(6) . ?
C31 C33 1.485(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.532(6) . ?
C34 C36 1.526(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.363(6) . ?
C37 C42 1.366(6) . ?
C38 C39 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.360(9) . ?
C40 C41 1.340(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.542(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.538(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.513(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.535(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.520(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.546(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.502(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.533(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.503(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.513(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.524(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.520(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.511(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O1A C43A 1.430(10) . ?
O1A C46A 1.433(9) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.526(10) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.513(10) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.513(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
O3A C51A 1.430(10) . ?
O3A C54A 1.441(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.515(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.520(10) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.513(9) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
O4A C55A 1.417(10) . ?
O4A C58A 1.420(10) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.489(10) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.530(10) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.516(10) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
O2A C47A 1.451(9) . ?
O2A C50A 1.418(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.515(10) . ?
C47A C50A 2.03(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.549(9) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.540(10) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
O5A C59A 1.432(10) . ?
O5A C62A 1.433(10) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.504(10) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.516(10) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C61A 1.530(10) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
O6A C63A 1.442(10) . ?
O6A C66A 1.412(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.503(10) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.524(10) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.525(10) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O8 C71 1.420(8) . ?
O8 C74 1.421(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.542(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.532(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.525(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O7 C67 1.427(9) . ?
O7 C70 1.400(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.536(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.525(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.504(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 Si1 N1 C13 -176.0(4) . . . . ?
Zn1 Si1 N2 C25 -151.7(4) . . . . ?
Zn1 Si1 C1 C2 -17.9(4) . . . . ?
Zn1 Si1 C1 C6 157.4(3) . . . . ?
Zn1 Si1 C7 C8 -83.6(3) . . . . ?
Zn1 Si1 C7 C12 97.2(4) . . . . ?
Zn1 N1 C13 C14 -90.6(4) . . . . ?
Zn1 N1 C13 C18 86.0(4) . . . . ?
Zn1 N2 C25 C26 119.5(3) . . . . ?
Zn1 N2 C25 C30 -58.4(4) . . . . ?
Zn1 C37 C38 F3 3.6(5) . . . . ?
Zn1 C37 C38 C39 -176.5(4) . . . . ?
Zn1 C37 C42 F1 -5.6(6) . . . . ?
Zn1 C37 C42 C41 175.5(4) . . . . ?
K1 O1 C43 C44 159(3) . . . . ?
K1 O1 C46 C45 166(2) . . . . ?
K1 O2 C47 C48 151.8(14) . . . . ?
K1 O2 C50 C49 -177.3(13) . . . . ?
K1 O3 C51 C52 126(3) . . . . ?
K1 O3 C54 C53 -117(3) . . . . ?
K1 O1A C43A C44A 171(2) . . . . ?
K1 O1A C46A C45A -169(3) . . . . ?
K1 O3A C51A C52A 132(3) . . . . ?
K1 O3A C54A C53A -159.4(18) . . . . ?
K1 O2A C47A C48A -93.1(19) . . . . ?
K1 O2A C47A C50A -143.3(19) . . . . ?
K1 O2A C50A C47A 149.3(18) . . . . ?
K1 O2A C50A C49A 74.0(14) . . . . ?
K2 O5 C59 C60 -167.8(15) . . . . ?
K2 O5 C62 C61 170.4(15) . . . . ?
K2 O6 C63 C64 127(3) . . . . ?
K2 O6 C66 C65 -126.8(15) . . . . ?
K2 O5A C59A C60A -154.5(17) . . . . ?
K2 O5A C62A C61A 135.9(16) . . . . ?
K2 O6A C63A C64A 179.3(17) . . . . ?
K2 O6A C66A C65A -156(2) . . . . ?
K2 O8 C71 C72 98.0(10) . . . . ?
K2 O8 C74 C73 -101.6(11) . . . . ?
K2 O7 C67 C68 113.1(12) . . . . ?
K2 O7 C70 C69 -127.6(14) . . . . ?
Si1 N1 C13 C14 84.1(4) . . . . ?
Si1 N1 C13 C18 -99.4(4) . . . . ?
Si1 N2 C25 C26 -98.6(4) . . . . ?
Si1 N2 C25 C30 83.5(4) . . . . ?
Si1 C1 C2 C3 176.0(4) . . . . ?
Si1 C1 C6 C5 -174.7(5) . . . . ?
Si1 C7 C8 C9 -179.2(4) . . . . ?
Si1 C7 C12 C11 178.7(4) . . . . ?
F2 C40 C41 C42 -179.0(4) . . . . ?
F3 C38 C39 C40 -178.7(4) . . . . ?
O1 C43 C44 C45 63(2) . . . . ?
O2 C47 C48 C49 5(2) . . . . ?
O3 C51 C52 C53 22(3) . . . . ?
O4 C55 C56 C57 -26(2) . . . . ?
O5 C59 C60 C61 -12(3) . . . . ?
O6 C63 C64 C65 17(3) . . . . ?
N1 Si1 N2 Zn1 3.48(13) . . . . ?
N1 Si1 N2 C25 -148.2(3) . . . . ?
N1 Si1 C1 C2 -72.3(4) . . . . ?
N1 Si1 C1 C6 103.1(4) . . . . ?
N1 Si1 C7 C8 -27.8(4) . . . . ?
N1 Si1 C7 C12 153.0(3) . . . . ?
N1 C13 C14 C15 176.9(3) . . . . ?
N1 C13 C14 C19 0.5(5) . . . . ?
N1 C13 C18 C17 -176.4(3) . . . . ?
N1 C13 C18 C23 -0.7(5) . . . . ?
N2 Si1 N1 Zn1 -3.52(13) . . . . ?
N2 Si1 N1 C13 -179.5(3) . . . . ?
N2 Si1 C1 C2 37.3(4) . . . . ?
N2 Si1 C1 C6 -147.3(3) . . . . ?
N2 Si1 C7 C8 -139.1(3) . . . . ?
N2 Si1 C7 C12 41.7(4) . . . . ?
N2 C25 C26 C27 -177.5(3) . . . . ?
N2 C25 C26 C31 0.6(5) . . . . ?
N2 C25 C30 C29 177.8(3) . . . . ?
N2 C25 C30 C34 0.3(5) . . . . ?
C1 Si1 N1 Zn1 116.40(15) . . . . ?
C1 Si1 N1 C13 -59.6(4) . . . . ?
C1 Si1 N2 Zn1 -116.14(15) . . . . ?
C1 Si1 N2 C25 92.2(3) . . . . ?
C1 Si1 C7 C8 96.7(3) . . . . ?
C1 Si1 C7 C12 -82.5(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 1.8(11) . . . . ?
C4 C5 C6 C1 -2.0(10) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C7 Si1 N1 Zn1 -124.87(14) . . . . ?
C7 Si1 N1 C13 59.1(4) . . . . ?
C7 Si1 N2 Zn1 125.85(15) . . . . ?
C7 Si1 N2 C25 -25.8(4) . . . . ?
C7 Si1 C1 C2 161.8(3) . . . . ?
C7 Si1 C1 C6 -22.9(4) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C7 C12 C11 -0.6(7) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.8(9) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C19 C20 -133.1(4) . . . . ?
C13 C14 C19 C21 103.0(4) . . . . ?
C13 C18 C23 C22 139.9(4) . . . . ?
C13 C18 C23 C24 -95.0(4) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C14 C13 C18 C23 176.0(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C14 C19 C20 50.5(5) . . . . ?
C15 C14 C19 C21 -73.4(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C16 C17 C18 C23 -176.2(4) . . . . ?
C17 C18 C23 C22 -44.2(6) . . . . ?
C17 C18 C23 C24 80.8(5) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C18 C13 C14 C19 -176.1(3) . . . . ?
C19 C14 C15 C16 175.6(4) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C25 C26 C31 C32 153.1(4) . . . . ?
C25 C26 C31 C33 -81.7(5) . . . . ?
C25 C30 C34 C35 -127.1(4) . . . . ?
C25 C30 C34 C36 106.7(4) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C26 C25 C30 C34 -177.7(3) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C26 C31 C32 -28.7(6) . . . . ?
C27 C26 C31 C33 96.4(5) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 0.1(7) . . . . ?
C28 C29 C30 C34 177.7(4) . . . . ?
C29 C30 C34 C35 55.4(5) . . . . ?
C29 C30 C34 C36 -70.8(5) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C30 C25 C26 C31 178.6(4) . . . . ?
C31 C26 C27 C28 -178.8(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C37 C42 F1 178.4(4) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
C38 C39 C40 F2 178.5(4) . . . . ?
C38 C39 C40 C41 -2.4(8) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C41 C42 F1 -179.3(5) . . . . ?
C40 C41 C42 C37 -0.3(8) . . . . ?
C42 C37 C38 F3 -179.9(4) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
C43 O1 C46 C45 -2(3) . . . . ?
C43 C44 C45 C46 -62(3) . . . . ?
C44 C45 C46 O1 41(3) . . . . ?
C46 O1 C43 C44 -39(3) . . . . ?
C47 O2 C50 C49 -43(2) . . . . ?
C47 C48 C49 C50 -30(2) . . . . ?
C48 C49 C50 O2 42(2) . . . . ?
C50 O2 C47 C48 26(3) . . . . ?
C51 O3 C54 C53 59(3) . . . . ?
C51 C52 C53 C54 14(3) . . . . ?
C52 C53 C54 O3 -45(3) . . . . ?
C54 O3 C51 C52 -50(3) . . . . ?
C55 O4 C58 C57 22(3) . . . . ?
C55 C56 C57 C58 35.0(19) . . . . ?
C56 C57 C58 O4 -37(2) . . . . ?
C58 O4 C55 C56 2(3) . . . . ?
C59 O5 C62 C61 -12(3) . . . . ?
C59 C60 C61 C62 6(3) . . . . ?
C60 C61 C62 O5 3(2) . . . . ?
C62 O5 C59 C60 15(3) . . . . ?
C63 O6 C66 C65 47(2) . . . . ?
C63 C64 C65 C66 10(3) . . . . ?
C64 C65 C66 O6 -34(2) . . . . ?
C66 O6 C63 C64 -40(3) . . . . ?
O1A C43A C44A C45A -4(4) . . . . ?
C43A O1A C46A C45A -15(4) . . . . ?
C43A C44A C45A C46A -5(4) . . . . ?
C44A C45A C46A O1A 12(4) . . . . ?
C46A O1A C43A C44A 12(3) . . . . ?
O3A C51A C52A C53A 30(3) . . . . ?
C51A O3A C54A C53A -4(4) . . . . ?
C51A C52A C53A C54A -32(3) . . . . ?
C52A C53A C54A O3A 21(3) . . . . ?
C54A O3A C51A C52A -16(4) . . . . ?
O4A C55A C56A C57A -27(2) . . . . ?
C55A O4A C58A C57A -11(3) . . . . ?
C55A C56A C57A C58A 19(3) . . . . ?
C56A C57A C58A O4A -6(3) . . . . ?
C58A O4A C55A C56A 26(3) . . . . ?
O2A C47A C48A C49A -7(2) . . . . ?
C47A O2A C50A C49A -75.3(14) . . . . ?
C47A C48A C49A C50A -35.4(17) . . . . ?
C48A C49A C50A O2A 70.1(14) . . . . ?
C48A C49A C50A C47A 25.6(12) . . . . ?
C50A O2A C47A C48A 50.2(19) . . . . ?
C50A C47A C48A C49A 27.2(13) . . . . ?
O5A C59A C60A C61A 15(3) . . . . ?
O5A C62A C61A C60A 35(2) . . . . ?
C59A O5A C62A C61A -28(3) . . . . ?
C59A C60A C61A C62A -29(2) . . . . ?
C62A O5A C59A C60A 8(3) . . . . ?
O6A C63A C64A C65A -16(3) . . . . ?
C63A O6A C66A C65A 51(2) . . . . ?
C63A C64A C65A C66A 46(3) . . . . ?
C64A C65A C66A O6A -57(2) . . . . ?
C66A O6A C63A C64A -23(3) . . . . ?
O8 C71 C72 C73 33.2(17) . . . . ?
C71 O8 C74 C73 27.9(15) . . . . ?
C71 C72 C73 C74 -16.4(18) . . . . ?
C72 C73 C74 O8 -5.6(18) . . . . ?
C74 O8 C71 C72 -38.4(14) . . . . ?
O7 C67 C68 C69 41.3(19) . . . . ?
C67 O7 C70 C69 37(2) . . . . ?
C67 C68 C69 C70 -19(2) . . . . ?
C68 C69 C70 O7 -10(2) . . . . ?
C70 O7 C67 C68 -48.0(15) . . . . ?
