#------------------------------------------------------------------------------
#$Date: 2022-04-12 00:59:23 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129964.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_7129964
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_sum            'C62 H86 F3 N2 Na O5 Si Zn'
_chemical_formula_weight         1112.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8242(2)
_cell_length_b                   15.0900(2)
_cell_length_c                   25.0756(4)
_cell_measurement_reflns_used    34569
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.1290
_cell_measurement_theta_min      3.8130
_cell_volume                     5999.71(16)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.180
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28824
_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_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      2.487
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²+3.3164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11063
_reflns_number_total             11935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00979j2.cif
_cod_data_source_block           pm354-a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129964
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26047(2) 0.38193(2) 0.51410(2) 0.02417(8) Uani 1 1 d . . . . .
Na1 Na 0.20564(5) 0.79551(5) 0.25446(3) 0.03574(16) Uani 1 1 d . . . . .
Si1 Si 0.35284(2) 0.23865(3) 0.53157(2) 0.02039(10) Uani 1 1 d . . . . .
F1 F 0.32460(8) 0.54495(8) 0.47153(6) 0.0483(3) Uani 1 1 d . . . . .
F2 F 0.12796(12) 0.76152(10) 0.47629(9) 0.0773(5) Uani 1 1 d . . . . .
F3 F 0.08991(8) 0.46824(9) 0.52189(6) 0.0528(3) Uani 1 1 d . . . . .
O1 O 0.30228(10) 0.87869(10) 0.32185(6) 0.0485(4) Uani 1 1 d D . . . .
O2 O 0.13194(10) 0.78609(11) 0.32011(7) 0.0530(4) Uani 1 1 d D . . . .
O3 O 0.16897(9) 0.65588(9) 0.21341(6) 0.0404(3) Uani 1 1 d . . . . .
O4 O 0.09265(11) 0.87783(11) 0.19737(8) 0.0617(5) Uani 1 1 d D . . . .
O5 O 0.29074(10) 0.82459(11) 0.19872(7) 0.0498(4) Uani 1 1 d D . . . .
N1 N 0.25817(8) 0.26425(9) 0.48103(5) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.35996(8) 0.33009(9) 0.57252(5) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.35931(10) 0.13032(10) 0.57083(7) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.31473(10) 0.05493(11) 0.54535(7) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.280097 0.057500 0.506699 0.033 Uiso 1 1 calc R U . . .
C3 C 0.31960(11) -0.02385(11) 0.57496(8) 0.0324(4) Uani 1 1 d . . . . .
H3 H 0.287893 -0.073961 0.556714 0.039 Uiso 1 1 calc R U . . .
C4 C 0.37078(11) -0.02930(12) 0.63118(8) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.374019 -0.082953 0.651621 0.040 Uiso 1 1 calc R U . . .
C5 C 0.41696(12) 0.04369(13) 0.65726(8) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.452638 0.039982 0.695615 0.042 Uiso 1 1 calc R U . . .
C6 C 0.41149(11) 0.12275(11) 0.62761(7) 0.0298(3) Uani 1 1 d . . . . .
H6 H 0.443620 0.172471 0.646097 0.036 Uiso 1 1 calc R U . . .
C7 C 0.43963(10) 0.22910(11) 0.49953(6) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.46438(11) 0.14719(12) 0.48461(8) 0.0314(4) Uani 1 1 d . . . . .
H8 H 0.439588 0.094776 0.492999 0.038 Uiso 1 1 calc R U . . .
C9 C 0.52446(13) 0.14007(13) 0.45776(9) 0.0398(4) Uani 1 1 d . . . . .
H9 H 0.539592 0.083484 0.447582 0.048 Uiso 1 1 calc R U . . .
C10 C 0.56198(12) 0.21572(14) 0.44596(9) 0.0394(4) Uani 1 1 d . . . . .
H10 H 0.603267 0.211183 0.427907 0.047 Uiso 1 1 calc R U . . .
C11 C 0.53920(12) 0.29817(13) 0.46055(8) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.565003 0.350223 0.452636 0.042 Uiso 1 1 calc R U . . .
C12 C 0.47854(11) 0.30450(12) 0.48678(7) 0.0286(3) Uani 1 1 d . . . . .
H12 H 0.463050 0.361355 0.496295 0.034 Uiso 1 1 calc R U . . .
C13 C 0.21083(10) 0.22512(10) 0.42993(7) 0.0247(3) Uani 1 1 d . . . . .
C14 C 0.22313(11) 0.24720(11) 0.37815(7) 0.0282(3) Uani 1 1 d . . . . .
C15 C 0.17451(12) 0.20604(13) 0.32805(7) 0.0353(4) Uani 1 1 d . . . . .
H15 H 0.183638 0.220542 0.293684 0.042 Uiso 1 1 calc R U . . .
C16 C 0.11330(13) 0.14451(14) 0.32745(8) 0.0406(4) Uani 1 1 d . . . . .
H16 H 0.081477 0.116075 0.293156 0.049 Uiso 1 1 calc R U . . .
C17 C 0.09884(12) 0.12476(12) 0.37748(9) 0.0379(4) Uani 1 1 d . . . . .
H17 H 0.056067 0.083289 0.376894 0.045 Uiso 1 1 calc R U . . .
C18 C 0.14555(10) 0.16430(12) 0.42850(8) 0.0305(3) Uani 1 1 d . . . . .
C19 C 0.12426(11) 0.14727(14) 0.48191(8) 0.0374(4) Uani 1 1 d . . . . .
H19 H 0.177734 0.154027 0.514659 0.045 Uiso 1 1 calc R U . . .
C20 C 0.06244(13) 0.21776(19) 0.48878(10) 0.0538(6) Uani 1 1 d . . . . .
H20A H 0.086062 0.276898 0.487945 0.081 Uiso 1 1 calc R U . . .
H20B H 0.053211 0.209013 0.524990 0.081 Uiso 1 1 calc R U . . .
H20C H 0.008617 0.212302 0.457767 0.081 Uiso 1 1 calc R U . . .
C21 C 0.09092(15) 0.05386(18) 0.48532(11) 0.0611(7) Uani 1 1 d . . . . .
H21A H 0.034741 0.047411 0.456894 0.092 Uiso 1 1 calc R U . . .
H21B H 0.087421 0.044162 0.523115 0.092 Uiso 1 1 calc R U . . .
H21C H 0.129247 0.010179 0.478135 0.092 Uiso 1 1 calc R U . . .
C22 C 0.28521(11) 0.31903(12) 0.37618(7) 0.0308(4) Uani 1 1 d . . . . .
H22 H 0.322920 0.329807 0.415937 0.037 Uiso 1 1 calc R U . . .
C23 C 0.23852(15) 0.40554(14) 0.35428(10) 0.0471(5) Uani 1 1 d . . . . .
H23A H 0.199554 0.396766 0.315668 0.071 Uiso 1 1 calc R U . . .
H23B H 0.279345 0.451854 0.354268 0.071 Uiso 1 1 calc R U . . .
H23C H 0.206716 0.423486 0.378870 0.071 Uiso 1 1 calc R U . . .
C24 C 0.34137(14) 0.29362(15) 0.34181(9) 0.0451(5) Uani 1 1 d . . . . .
H24A H 0.369596 0.237261 0.355802 0.068 Uiso 1 1 calc R U . . .
H24B H 0.383798 0.339900 0.345671 0.068 Uiso 1 1 calc R U . . .
H24C H 0.306802 0.287371 0.301876 0.068 Uiso 1 1 calc R U . . .
C25 C 0.38760(10) 0.34228(10) 0.63119(6) 0.0227(3) Uani 1 1 d . . . . .
C26 C 0.33256(11) 0.32945(11) 0.66277(7) 0.0274(3) Uani 1 1 d . . . . .
C27 C 0.36123(12) 0.34520(12) 0.72098(7) 0.0326(4) Uani 1 1 d . . . . .
H27 H 0.323659 0.337010 0.741648 0.039 Uiso 1 1 calc R U . . .
C28 C 0.44276(13) 0.37234(12) 0.74921(7) 0.0342(4) Uani 1 1 d . . . . .
H28 H 0.461163 0.383029 0.788816 0.041 Uiso 1 1 calc R U . . .
C29 C 0.49755(11) 0.38382(11) 0.71889(7) 0.0300(3) Uani 1 1 d . . . . .
H29 H 0.553856 0.402229 0.738209 0.036 Uiso 1 1 calc R U . . .
C30 C 0.47182(10) 0.36895(10) 0.66076(7) 0.0251(3) Uani 1 1 d . . . . .
C31 C 0.53190(10) 0.38246(11) 0.62770(7) 0.0267(3) Uani 1 1 d . . . . .
H31 H 0.518244 0.336290 0.597367 0.032 Uiso 1 1 calc R U . . .
C32 C 0.62518(11) 0.37163(14) 0.66300(9) 0.0377(4) Uani 1 1 d . . . . .
H32A H 0.642076 0.419092 0.691235 0.057 Uiso 1 1 calc R U . . .
H32B H 0.659364 0.374782 0.638171 0.057 Uiso 1 1 calc R U . . .
H32C H 0.633796 0.314072 0.682203 0.057 Uiso 1 1 calc R U . . .
C33 C 0.51696(12) 0.47285(12) 0.59834(8) 0.0346(4) Uani 1 1 d . . . . .
H33A H 0.457988 0.477317 0.573709 0.052 Uiso 1 1 calc R U . . .
H33B H 0.553998 0.479230 0.575597 0.052 Uiso 1 1 calc R U . . .
H33C H 0.529307 0.519892 0.626896 0.052 Uiso 1 1 calc R U . . .
C34 C 0.24216(11) 0.29804(13) 0.63479(8) 0.0335(4) Uani 1 1 d . . . . .
H34 H 0.232629 0.290988 0.593464 0.040 Uiso 1 1 calc R U . . .
C35 C 0.22574(12) 0.20826(13) 0.65714(9) 0.0400(4) Uani 1 1 d . . . . .
H35A H 0.232410 0.213529 0.697360 0.060 Uiso 1 1 calc R U . . .
H35B H 0.266082 0.164704 0.652413 0.060 Uiso 1 1 calc R U . . .
H35C H 0.168204 0.188895 0.635999 0.060 Uiso 1 1 calc R U . . .
C36 C 0.17891(14) 0.36575(16) 0.64083(12) 0.0540(6) Uani 1 1 d . . . . .
H36A H 0.185826 0.373237 0.680958 0.081 Uiso 1 1 calc R U . . .
H36B H 0.121574 0.345103 0.620329 0.081 Uiso 1 1 calc R U . . .
H36C H 0.188538 0.422605 0.625108 0.081 Uiso 1 1 calc R U . . .
C37 C 0.21015(11) 0.50026(11) 0.49789(7) 0.0288(3) Uani 1 1 d . . . . .
C38 C 0.25192(12) 0.56700(13) 0.48078(8) 0.0346(4) Uani 1 1 d . . . . .
C39 C 0.22777(15) 0.65478(14) 0.47263(10) 0.0475(5) Uani 1 1 d . . . . .
H39 H 0.259879 0.697896 0.461127 0.057 Uiso 1 1 calc R U . . .
C40 C 0.15402(15) 0.67574(14) 0.48227(10) 0.0493(5) Uani 1 1 d . . . . .
C41 C 0.10591(14) 0.61475(14) 0.49807(10) 0.0446(5) Uani 1 1 d . . . . .
H41 H 0.054514 0.630289 0.503622 0.054 Uiso 1 1 calc R U . . .
C42 C 0.13684(12) 0.52912(13) 0.50543(8) 0.0354(4) Uani 1 1 d . . . . .
C44 C 0.34518(17) 0.86453(16) 0.38085(10) 0.0546(6) Uani 1 1 d D . . . .
H44A H 0.404818 0.847642 0.388438 0.066 Uiso 1 1 calc R U . A 1
H44B H 0.316997 0.818398 0.396215 0.066 Uiso 1 1 calc R U . A 1
C45 C 0.3380(12) 0.9555(7) 0.4051(8) 0.074(3) Uani 0.453(4) 1 d D . P B 1
H45A H 0.280507 0.965940 0.406308 0.089 Uiso 0.453(4) 1 calc R U P B 1
H45B H 0.379416 0.962709 0.443620 0.089 Uiso 0.453(4) 1 calc R U P B 1
C46 C 0.3574(6) 1.0168(11) 0.3633(8) 0.071(2) Uani 0.453(4) 1 d D . P B 1
H46A H 0.417518 1.014317 0.366128 0.085 Uiso 0.453(4) 1 calc R U P B 1
H46B H 0.340904 1.078812 0.367002 0.085 Uiso 0.453(4) 1 calc R U P B 1
C47 C 0.3002(9) 0.9729(6) 0.3100(8) 0.069(3) Uani 0.453(4) 1 d D . P B 1
H47A H 0.241928 0.995912 0.300321 0.083 Uiso 0.453(4) 1 calc R U P B 1
H47B H 0.320446 0.984555 0.277912 0.083 Uiso 0.453(4) 1 calc R U P B 1
C48 C 0.0592(7) 0.7336(8) 0.3139(11) 0.0772(16) Uani 0.453(4) 1 d D . P B 1
H48A H 0.067447 0.696926 0.348134 0.093 Uiso 0.453(4) 1 calc R U P B 1
H48B H 0.047509 0.693838 0.280780 0.093 Uiso 0.453(4) 1 calc R U P B 1
C49 C -0.0134(4) 0.7986(5) 0.3057(3) 0.0601(11) Uani 0.453(4) 1 d D . P B 1
H49A H -0.032636 0.824595 0.267239 0.072 Uiso 0.453(4) 1 calc R U P B 1
H49B H -0.061755 0.770738 0.313367 0.072 Uiso 0.453(4) 1 calc R U P B 1
C50 C 0.0307(6) 0.8667(10) 0.3505(9) 0.078(2) Uani 0.453(4) 1 d D . P B 1
H50A H 0.007590 0.926848 0.339420 0.094 Uiso 0.453(4) 1 calc R U P B 1
H50B H 0.025439 0.851420 0.387627 0.094 Uiso 0.453(4) 1 calc R U P B 1
C51 C 0.12114(16) 0.86027(18) 0.35227(12) 0.0560(6) Uani 1 1 d D . . . .
H51A H 0.136872 0.915291 0.336733 0.067 Uiso 1 1 calc R U . B 1
H51B H 0.158780 0.854015 0.391984 0.067 Uiso 1 1 calc R U . B 1
C52 C 0.0157(4) 0.8354(5) 0.1596(3) 0.0548(11) Uani 0.453(4) 1 d D . P B 1
H52A H -0.026760 0.825663 0.178396 0.066 Uiso 0.453(4) 1 calc R U P B 1
H52B H 0.027821 0.778839 0.143856 0.066 Uiso 0.453(4) 1 calc R U P B 1
C53 C -0.0102(6) 0.9071(10) 0.1157(7) 0.080(2) Uani 0.453(4) 1 d D . P B 1
H53A H -0.066222 0.895510 0.087069 0.096 Uiso 0.453(4) 1 calc R U P B 1
H53B H 0.031985 0.916404 0.096596 0.096 Uiso 0.453(4) 1 calc R U P B 1
C54 C -0.0126(12) 0.9840(15) 0.1544(7) 0.088(2) Uani 0.453(4) 1 d D . P B 1
H54A H -0.008799 1.042086 0.137019 0.105 Uiso 0.453(4) 1 calc R U P B 1
H54B H -0.063579 0.982475 0.165706 0.105 Uiso 0.453(4) 1 calc R U P B 1
C55 C 0.06676(19) 0.96307(18) 0.20356(13) 0.0675(7) Uani 1 1 d D . . . .
H55A H 0.111798 1.005776 0.204322 0.081 Uiso 1 1 calc R U . B 1
H55B H 0.055307 0.968160 0.239682 0.081 Uiso 1 1 calc R U . B 1
C56 C 0.3779(6) 0.8059(19) 0.2096(8) 0.068(3) Uani 0.453(4) 1 d D . P B 1
H56A H 0.382282 0.744093 0.197620 0.081 Uiso 0.453(4) 1 calc R U P B 1
H56B H 0.406739 0.808433 0.251032 0.081 Uiso 0.453(4) 1 calc R U P B 1
C57 C 0.4261(10) 0.8641(16) 0.1823(8) 0.0472(17) Uani 0.453(4) 1 d D . P B 1
H57A H 0.450823 0.830798 0.157615 0.057 Uiso 0.453(4) 1 calc R U P B 1
H57B H 0.469794 0.900358 0.209909 0.057 Uiso 0.453(4) 1 calc R U P B 1
C58 C 0.3487(9) 0.9174(10) 0.1492(4) 0.0499(16) Uani 0.453(4) 1 d D . P B 1
H58A H 0.344677 0.972106 0.169922 0.060 Uiso 0.453(4) 1 calc R U P B 1
H58B H 0.351328 0.934067 0.111625 0.060 Uiso 0.453(4) 1 calc R U P B 1
C59 C 0.2741(11) 0.8582(10) 0.1428(4) 0.070(3) Uani 0.453(4) 1 d D . P B 1
H59A H 0.220654 0.892194 0.129940 0.084 Uiso 0.453(4) 1 calc R U P B 1
H59B H 0.271038 0.809700 0.115570 0.084 Uiso 0.453(4) 1 calc R U P B 1
C60 C 0.17687(19) 0.63548(16) 0.15912(11) 0.0548(6) Uani 1 1 d . . . . .
H60A H 0.234452 0.649540 0.159336 0.066 Uiso 1 1 calc R U . . .
H60B H 0.135940 0.670598 0.128907 0.066 Uiso 1 1 calc R U . . .
C61 C 0.15925(13) 0.53780(14) 0.14903(9) 0.0406(4) Uani 1 1 d . . . . .
H61A H 0.193675 0.511531 0.127853 0.049 Uiso 1 1 calc R U . . .
H61B H 0.098831 0.526677 0.128115 0.049 Uiso 1 1 calc R U . . .
C62 C 0.18479(14) 0.50166(14) 0.20891(9) 0.0428(4) Uani 1 1 d . . . . .
H62A H 0.155862 0.445021 0.210334 0.051 Uiso 1 1 calc R U . . .
H62B H 0.246545 0.492871 0.225148 0.051 Uiso 1 1 calc R U . . .
C63 C 0.15540(13) 0.57486(13) 0.23906(8) 0.0382(4) Uani 1 1 d . . . . .
H63A H 0.094924 0.567519 0.234252 0.046 Uiso 1 1 calc R U . . .
H63B H 0.188299 0.574522 0.279999 0.046 Uiso 1 1 calc R U . . .
C56A C 0.3796(5) 0.8137(15) 0.2234(6) 0.068(3) Uani 0.547(4) 1 d D . P B 2
H56C H 0.396510 0.751058 0.222536 0.081 Uiso 0.547(4) 1 calc R U P B 2
H56D H 0.400655 0.835756 0.262821 0.081 Uiso 0.547(4) 1 calc R U P B 2
C49A C 0.0028(3) 0.7659(4) 0.3347(3) 0.0601(11) Uani 0.547(4) 1 d D . P B 2
H49C H -0.056565 0.757158 0.310356 0.072 Uiso 0.547(4) 1 calc R U P B 2
H49D H 0.011246 0.740055 0.372459 0.072 Uiso 0.547(4) 1 calc R U P B 2
C52A C 0.0433(3) 0.8399(4) 0.1435(2) 0.0548(11) Uani 0.547(4) 1 d D . P B 2
H52C H 0.030017 0.777120 0.148307 0.066 Uiso 0.547(4) 1 calc R U P B 2
H52D H 0.074816 0.842852 0.116576 0.066 Uiso 0.547(4) 1 calc R U P B 2
C57A C 0.4095(8) 0.8701(13) 0.1849(6) 0.0472(17) Uani 0.547(4) 1 d D . P B 2
H57C H 0.450297 0.835575 0.172542 0.057 Uiso 0.547(4) 1 calc R U P B 2
H57D H 0.439763 0.922004 0.206424 0.057 Uiso 0.547(4) 1 calc R U P B 2
C58A C 0.3397(7) 0.9025(8) 0.1332(3) 0.0499(16) Uani 0.547(4) 1 d D . P B 2
H58C H 0.345184 0.966476 0.126499 0.060 Uiso 0.547(4) 1 calc R U P B 2
H58D H 0.337522 0.868625 0.098896 0.060 Uiso 0.547(4) 1 calc R U P B 2
C50A C 0.0271(5) 0.8635(7) 0.3390(7) 0.078(2) Uani 0.547(4) 1 d D . P B 2
H50C H -0.000982 0.894735 0.302858 0.094 Uiso 0.547(4) 1 calc R U P B 2
H50D H 0.012238 0.893133 0.369606 0.094 Uiso 0.547(4) 1 calc R U P B 2
C59A C 0.2651(8) 0.8835(8) 0.1512(4) 0.070(3) Uani 0.547(4) 1 d D . P B 2
H59C H 0.243305 0.939364 0.161783 0.084 Uiso 0.547(4) 1 calc R U P B 2
H59D H 0.219599 0.855957 0.119662 0.084 Uiso 0.547(4) 1 calc R U P B 2
C53A C -0.0350(4) 0.8927(9) 0.1225(6) 0.080(2) Uani 0.547(4) 1 d D . P B 2
H53C H -0.079441 0.868877 0.136230 0.096 Uiso 0.547(4) 1 calc R U P B 2
H53D H -0.056517 0.895327 0.080646 0.096 Uiso 0.547(4) 1 calc R U P B 2
C54A C -0.0040(10) 0.9828(12) 0.1483(6) 0.088(2) Uani 0.547(4) 1 d D . P B 2
H54C H -0.050036 1.016022 0.155641 0.105 Uiso 0.547(4) 1 calc R U P B 2
H54D H 0.017330 1.018242 0.122743 0.105 Uiso 0.547(4) 1 calc R U P B 2
C45A C 0.3642(9) 0.9544(6) 0.4090(6) 0.074(3) Uani 0.547(4) 1 d D . P B 2
H45C H 0.337638 0.960805 0.438574 0.089 Uiso 0.547(4) 1 calc R U P B 2
H45D H 0.425769 0.963698 0.426348 0.089 Uiso 0.547(4) 1 calc R U P B 2
C46A C 0.3264(5) 1.0188(9) 0.3610(6) 0.071(2) Uani 0.547(4) 1 d D . P B 2
H46C H 0.361570 1.072758 0.365556 0.085 Uiso 0.547(4) 1 calc R U P B 2
H46D H 0.268588 1.036186 0.358676 0.085 Uiso 0.547(4) 1 calc R U P B 2
C47A C 0.3257(7) 0.9666(5) 0.3094(6) 0.069(3) Uani 0.547(4) 1 d D . P B 2
H47C H 0.283711 0.990741 0.274574 0.083 Uiso 0.547(4) 1 calc R U P B 2
H47D H 0.381956 0.966533 0.304936 0.083 Uiso 0.547(4) 1 calc R U P B 2
C48A C 0.0638(6) 0.7257(7) 0.3078(9) 0.0772(16) Uani 0.547(4) 1 d D . P B 2
H48C H 0.083511 0.666769 0.324229 0.093 Uiso 0.547(4) 1 calc R U P B 2
H48D H 0.036247 0.719269 0.266394 0.093 Uiso 0.547(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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 C37 142.55(6) . . ?
N1 Zn1 N2 81.19(5) . . ?
C37 Zn1 N2 135.49(6) . . ?
N1 Zn1 Si1 41.03(4) . . ?
C37 Zn1 Si1 168.61(5) . . ?
N2 Zn1 Si1 40.59(4) . . ?
O1 Na1 O4 113.27(7) . . ?
O1 Na1 O3 146.93(7) . . ?
O4 Na1 O3 99.78(6) . . ?
O1 Na1 O5 85.02(6) . . ?
O4 Na1 O5 93.98(7) . . ?
O3 Na1 O5 91.72(6) . . ?
O1 Na1 O2 85.84(6) . . ?
O4 Na1 O2 87.12(7) . . ?
O3 Na1 O2 97.44(6) . . ?
O5 Na1 O2 170.46(7) . . ?
N2 Si1 N1 97.12(6) . . ?
N2 Si1 C1 114.00(7) . . ?
N1 Si1 C1 117.17(7) . . ?
N2 Si1 C7 114.18(7) . . ?
N1 Si1 C7 111.16(7) . . ?
C1 Si1 C7 103.69(7) . . ?
N2 Si1 Zn1 49.27(4) . . ?
N1 Si1 Zn1 48.43(5) . . ?
C1 Si1 Zn1 136.85(5) . . ?
C7 Si1 Zn1 119.46(5) . . ?
C44 O1 C47A 106.3(6) . . ?
C44 O1 C47 109.1(7) . . ?
C44 O1 Na1 132.14(13) . . ?
C47A O1 Na1 121.4(6) . . ?
C47 O1 Na1 115.1(7) . . ?
C48A O2 C51 112.4(5) . . ?
C48 O2 C51 103.4(6) . . ?
C48A O2 Na1 117.4(7) . . ?
C48 O2 Na1 126.0(10) . . ?
C51 O2 Na1 122.69(14) . . ?
C63 O3 C60 108.63(15) . . ?
C63 O3 Na1 128.99(11) . . ?
C60 O3 Na1 120.91(13) . . ?
C55 O4 C52A 111.6(3) . . ?
C55 O4 C52 103.6(3) . . ?
C55 O4 Na1 130.70(16) . . ?
C52A O4 Na1 117.4(2) . . ?
C52 O4 Na1 121.8(3) . . ?
C56 O5 C59 96.3(10) . . ?
C56A O5 C59A 114.4(9) . . ?
C56A O5 Na1 118.7(5) . . ?
C56 O5 Na1 129.8(8) . . ?
C59 O5 Na1 133.7(7) . . ?
C59A O5 Na1 122.4(4) . . ?
C13 N1 Si1 133.46(11) . . ?
C13 N1 Zn1 134.35(11) . . ?
Si1 N1 Zn1 90.54(6) . . ?
C25 N2 Si1 132.33(11) . . ?
C25 N2 Zn1 128.88(10) . . ?
Si1 N2 Zn1 90.13(6) . . ?
C2 C1 C6 117.13(15) . . ?
C2 C1 Si1 122.52(12) . . ?
C6 C1 Si1 120.34(12) . . ?
C3 C2 C1 121.76(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 119.97(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.61(16) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.31(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.20(16) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 117.00(15) . . ?
C8 C7 Si1 121.55(12) . . ?
C12 C7 Si1 121.36(12) . . ?
C9 C8 C7 121.86(17) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.75(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.86(16) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.87(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.66(16) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
N1 C13 C14 121.85(15) . . ?
N1 C13 C18 119.71(15) . . ?
C14 C13 C18 118.38(15) . . ?
C15 C14 C13 119.86(16) . . ?
C15 C14 C22 119.42(16) . . ?
C13 C14 C22 120.63(14) . . ?
C16 C15 C14 121.26(17) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.31(17) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.53(17) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 119.58(17) . . ?
C17 C18 C19 120.70(16) . . ?
C13 C18 C19 119.63(16) . . ?
C18 C19 C21 113.82(19) . . ?
C18 C19 C20 110.45(16) . . ?
C21 C19 C20 110.90(19) . . ?
C18 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 113.71(15) . . ?
C14 C22 C23 110.20(16) . . ?
C24 C22 C23 110.66(16) . . ?
C14 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 121.31(14) . . ?
N2 C25 C30 120.60(14) . . ?
C26 C25 C30 118.09(14) . . ?
C27 C26 C25 119.90(15) . . ?
C27 C26 C34 118.54(15) . . ?
C25 C26 C34 121.56(15) . . ?
C28 C27 C26 121.61(16) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.99(16) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 121.49(16) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 119.91(15) . . ?
C29 C30 C31 121.23(15) . . ?
C25 C30 C31 118.86(14) . . ?
C30 C31 C33 110.46(14) . . ?
C30 C31 C32 114.23(14) . . ?
C33 C31 C32 110.19(14) . . ?
C30 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C26 111.71(17) . . ?
C36 C34 C35 109.99(16) . . ?
C26 C34 C35 112.50(15) . . ?
C36 C34 H34 107.5 . . ?
C26 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 112.63(16) . . ?
C38 C37 Zn1 120.09(13) . . ?
C42 C37 Zn1 127.11(14) . . ?
F1 C38 C37 117.13(16) . . ?
F1 C38 C39 116.52(17) . . ?
C37 C38 C39 126.35(18) . . ?
C40 C39 C38 115.59(19) . . ?
C40 C39 H39 122.2 . . ?
C38 C39 H39 122.2 . . ?
F2 C40 C41 118.2(2) . . ?
F2 C40 C39 118.4(2) . . ?
C41 C40 C39 123.42(19) . . ?
C40 C41 C42 115.76(18) . . ?
C40 C41 H41 122.1 . . ?
C42 C41 H41 122.1 . . ?
F3 C42 C37 117.65(16) . . ?
F3 C42 C41 116.13(17) . . ?
C37 C42 C41 126.22(18) . . ?
O1 C44 C45A 107.7(6) . . ?
O1 C44 C45 101.5(7) . . ?
O1 C44 H44A 111.5 . . ?
C45 C44 H44A 111.5 . . ?
O1 C44 H44B 111.5 . . ?
C45 C44 H44B 111.5 . . ?
H44A C44 H44B 109.3 . . ?
C46 C45 C44 102.1(12) . . ?
C46 C45 H45A 111.4 . . ?
C44 C45 H45A 111.4 . . ?
C46 C45 H45B 111.4 . . ?
C44 C45 H45B 111.4 . . ?
H45A C45 H45B 109.2 . . ?
C45 C46 C47 97.1(13) . . ?
C45 C46 H46A 112.3 . . ?
C47 C46 H46A 112.3 . . ?
C45 C46 H46B 112.3 . . ?
C47 C46 H46B 112.3 . . ?
H46A C46 H46B 109.9 . . ?
O1 C47 C46 106.5(12) . . ?
O1 C47 H47A 110.4 . . ?
C46 C47 H47A 110.4 . . ?
O1 C47 H47B 110.4 . . ?
C46 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
O2 C48 C49 106.1(7) . . ?
O2 C48 H48A 110.5 . . ?
C49 C48 H48A 110.5 . . ?
O2 C48 H48B 110.5 . . ?
C49 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C50 C49 C48 99.5(9) . . ?
C50 C49 H49A 111.9 . . ?
C48 C49 H49A 111.9 . . ?
C50 C49 H49B 111.9 . . ?
C48 C49 H49B 111.9 . . ?
H49A C49 H49B 109.6 . . ?
C51 C50 C49 102.4(7) . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
O2 C51 C50A 102.9(4) . . ?
O2 C51 C50 110.6(5) . . ?
O2 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
O4 C52 C53 97.8(7) . . ?
O4 C52 H52A 112.2 . . ?
C53 C52 H52A 112.2 . . ?
O4 C52 H52B 112.2 . . ?
C53 C52 H52B 112.2 . . ?
H52A C52 H52B 109.8 . . ?
C52 C53 C54 98.3(13) . . ?
C52 C53 H53A 112.1 . . ?
C54 C53 H53A 112.1 . . ?
C52 C53 H53B 112.1 . . ?
C54 C53 H53B 112.1 . . ?
H53A C53 H53B 109.7 . . ?
C55 C54 C53 99.0(12) . . ?
C55 C54 H54A 112.0 . . ?
C53 C54 H54A 112.0 . . ?
C55 C54 H54B 112.0 . . ?
C53 C54 H54B 112.0 . . ?
H54A C54 H54B 109.7 . . ?
O4 C55 C54 109.1(8) . . ?
O4 C55 C54A 105.0(7) . . ?
O4 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
O4 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O5 C56 C57 118.2(14) . . ?
O5 C56 H56A 107.8 . . ?
C57 C56 H56A 107.8 . . ?
O5 C56 H56B 107.8 . . ?
C57 C56 H56B 107.8 . . ?
H56A C56 H56B 107.1 . . ?
C56 C57 C58 93.6(14) . . ?
C56 C57 H57A 113.0 . . ?
C58 C57 H57A 113.0 . . ?
C56 C57 H57B 113.0 . . ?
C58 C57 H57B 113.0 . . ?
H57A C57 H57B 110.4 . . ?
C59 C58 C57 106.0(14) . . ?
C59 C58 H58A 110.5 . . ?
C57 C58 H58A 110.5 . . ?
C59 C58 H58B 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
O5 C59 C58 102.9(11) . . ?
O5 C59 H59A 111.2 . . ?
C58 C59 H59A 111.2 . . ?
O5 C59 H59B 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
O3 C60 C61 106.95(18) . . ?
O3 C60 H60A 110.3 . . ?
C61 C60 H60A 110.3 . . ?
O3 C60 H60B 110.3 . . ?
C61 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
C60 C61 C62 102.15(17) . . ?
C60 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
C60 C61 H61B 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
C63 C62 C61 101.56(17) . . ?
C63 C62 H62A 111.5 . . ?
C61 C62 H62A 111.5 . . ?
C63 C62 H62B 111.5 . . ?
C61 C62 H62B 111.5 . . ?
H62A C62 H62B 109.3 . . ?
O3 C63 C62 105.70(16) . . ?
O3 C63 H63A 110.6 . . ?
C62 C63 H63A 110.6 . . ?
O3 C63 H63B 110.6 . . ?
C62 C63 H63B 110.6 . . ?
H63A C63 H63B 108.7 . . ?
O5 C56A C57A 100.7(10) . . ?
O5 C56A H56C 111.6 . . ?
C57A C56A H56C 111.6 . . ?
O5 C56A H56D 111.6 . . ?
C57A C56A H56D 111.6 . . ?
H56C C56A H56D 109.4 . . ?
C50A C49A C48A 102.2(6) . . ?
C50A C49A H49C 111.3 . . ?
C48A C49A H49C 111.3 . . ?
C50A C49A H49D 111.3 . . ?
C48A C49A H49D 111.3 . . ?
H49C C49A H49D 109.2 . . ?
O4 C52A C53A 106.6(7) . . ?
O4 C52A H52C 110.4 . . ?
C53A C52A H52C 110.4 . . ?
O4 C52A H52D 110.4 . . ?
C53A C52A H52D 110.4 . . ?
H52C C52A H52D 108.6 . . ?
C56A C57A C58A 113.9(11) . . ?
C56A C57A H57C 108.8 . . ?
C58A C57A H57C 108.8 . . ?
C56A C57A H57D 108.8 . . ?
C58A C57A H57D 108.8 . . ?
H57C C57A H57D 107.7 . . ?
C59A C58A C57A 99.7(9) . . ?
C59A C58A H58C 111.8 . . ?
C57A C58A H58C 111.8 . . ?
C59A C58A H58D 111.8 . . ?
C57A C58A H58D 111.8 . . ?
H58C C58A H58D 109.6 . . ?
C51 C50A C49A 102.8(7) . . ?
C51 C50A H50C 111.2 . . ?
C49A C50A H50C 111.2 . . ?
C51 C50A H50D 111.2 . . ?
C49A C50A H50D 111.2 . . ?
H50C C50A H50D 109.1 . . ?
O5 C59A C58A 108.7(9) . . ?
O5 C59A H59C 110.0 . . ?
C58A C59A H59C 110.0 . . ?
O5 C59A H59D 110.0 . . ?
C58A C59A H59D 110.0 . . ?
H59C C59A H59D 108.3 . . ?
C52A C53A C54A 101.1(9) . . ?
C52A C53A H53C 111.6 . . ?
C54A C53A H53C 111.6 . . ?
C52A C53A H53D 111.6 . . ?
C54A C53A H53D 111.6 . . ?
H53C C53A H53D 109.4 . . ?
C53A C54A C55 105.3(10) . . ?
C53A C54A H54C 110.7 . . ?
C55 C54A H54C 110.7 . . ?
C53A C54A H54D 110.7 . . ?
C55 C54A H54D 110.7 . . ?
H54C C54A H54D 108.8 . . ?
C46A C45A C44 103.7(9) . . ?
C46A C45A H45C 111.0 . . ?
C44 C45A H45C 111.0 . . ?
C46A C45A H45D 111.0 . . ?
C44 C45A H45D 111.0 . . ?
H45C C45A H45D 109.0 . . ?
C45A C46A C47A 103.2(10) . . ?
C45A C46A H46C 111.1 . . ?
C47A C46A H46C 111.1 . . ?
C45A C46A H46D 111.1 . . ?
C47A C46A H46D 111.1 . . ?
H46C C46A H46D 109.1 . . ?
O1 C47A C46A 102.6(9) . . ?
O1 C47A H47C 111.3 . . ?
C46A C47A H47C 111.3 . . ?
O1 C47A H47D 111.3 . . ?
C46A C47A H47D 111.3 . . ?
H47C C47A H47D 109.2 . . ?
O2 C48A C49A 105.2(7) . . ?
O2 C48A H48C 110.7 . . ?
C49A C48A H48C 110.7 . . ?
O2 C48A H48D 110.7 . . ?
C49A C48A H48D 110.7 . . ?
H48C C48A H48D 108.8 . . ?
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 N1 1.9547(13) . ?
Zn1 C37 1.9596(17) . ?
Zn1 N2 1.9799(13) . ?
Zn1 Si1 2.6127(4) . ?
Na1 O1 2.2886(16) . ?
Na1 O4 2.3208(18) . ?
Na1 O3 2.3356(15) . ?
Na1 O5 2.3524(16) . ?
Na1 O2 2.3733(17) . ?
Si1 N2 1.7001(13) . ?
Si1 N1 1.7154(13) . ?
Si1 C1 1.8924(16) . ?
Si1 C7 1.8930(16) . ?
F1 C38 1.360(2) . ?
F2 C40 1.359(2) . ?
F3 C42 1.362(2) . ?
O1 C44 1.429(3) . ?
O1 C47A 1.448(7) . ?
O1 C47 1.450(8) . ?
O2 C48A 1.415(7) . ?
O2 C48 1.423(8) . ?
O2 C51 1.426(3) . ?
O3 C63 1.435(2) . ?
O3 C60 1.444(3) . ?
O4 C55 1.383(3) . ?
O4 C52A 1.445(5) . ?
O4 C52 1.471(6) . ?
O5 C56A 1.423(7) . ?
O5 C56 1.427(8) . ?
O5 C59 1.429(8) . ?
O5 C59A 1.432(7) . ?
N1 C13 1.394(2) . ?
N2 C25 1.399(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 C12 1.402(2) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.421(2) . ?
C13 C18 1.423(2) . ?
C14 C15 1.395(2) . ?
C14 C22 1.518(2) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.520(3) . ?
C19 C21 1.530(3) . ?
C19 C20 1.537(3) . ?
C19 H19 1.0000 . ?
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 C24 1.525(3) . ?
C22 C23 1.528(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.419(2) . ?
C25 C30 1.420(2) . ?
C26 C27 1.396(2) . ?
C26 C34 1.522(2) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.520(2) . ?
C31 C33 1.530(2) . ?
C31 C32 1.531(2) . ?
C31 H31 1.0000 . ?
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 C36 1.519(3) . ?
C34 C35 1.526(3) . ?
C34 H34 1.0000 . ?
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 1.376(3) . ?
C37 C42 1.379(2) . ?
C38 C39 1.381(3) . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(3) . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C44 C45A 1.513(7) . ?
C44 C45 1.523(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.514(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.526(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.520(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.511(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C50A 1.505(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.501(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.522(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.517(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C54A 1.523(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.507(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.519(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.504(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.508(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.518(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.512(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C56A C57A 1.494(7) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C49A C50A 1.522(9) . ?
C49A C48A 1.528(9) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C52A C53A 1.477(7) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C57A C58A 1.511(8) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C59A 1.497(8) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C53A C54A 1.522(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C45A C46A 1.512(8) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.512(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 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
N2 Si1 N1 C13 174.64(15) . . . . ?
C1 Si1 N1 C13 -63.71(17) . . . . ?
C7 Si1 N1 C13 55.24(17) . . . . ?
Zn1 Si1 N1 C13 166.43(18) . . . . ?
N2 Si1 N1 Zn1 8.20(6) . . . . ?
C1 Si1 N1 Zn1 129.86(6) . . . . ?
C7 Si1 N1 Zn1 -111.20(7) . . . . ?
N1 Si1 N2 C25 140.25(14) . . . . ?
C1 Si1 N2 C25 16.23(17) . . . . ?
C7 Si1 N2 C25 -102.70(15) . . . . ?
Zn1 Si1 N2 C25 148.35(17) . . . . ?
N1 Si1 N2 Zn1 -8.10(6) . . . . ?
C1 Si1 N2 Zn1 -132.11(6) . . . . ?
C7 Si1 N2 Zn1 108.95(7) . . . . ?
N2 Si1 C1 C2 146.02(13) . . . . ?
N1 Si1 C1 C2 33.62(15) . . . . ?
C7 Si1 C1 C2 -89.24(14) . . . . ?
Zn1 Si1 C1 C2 90.73(14) . . . . ?
N2 Si1 C1 C6 -35.08(15) . . . . ?
N1 Si1 C1 C6 -147.48(13) . . . . ?
C7 Si1 C1 C6 89.66(14) . . . . ?
Zn1 Si1 C1 C6 -90.37(14) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
Si1 C1 C2 C3 -179.38(12) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
Si1 C1 C6 C5 179.84(13) . . . . ?
N2 Si1 C7 C8 154.19(13) . . . . ?
N1 Si1 C7 C8 -97.18(15) . . . . ?
C1 Si1 C7 C8 29.57(15) . . . . ?
Zn1 Si1 C7 C8 -150.41(12) . . . . ?
N2 Si1 C7 C12 -29.50(15) . . . . ?
N1 Si1 C7 C12 79.13(14) . . . . ?
C1 Si1 C7 C12 -154.13(13) . . . . ?
Zn1 Si1 C7 C12 25.90(15) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
Si1 C7 C8 C9 175.88(15) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 C11 -0.1(2) . . . . ?
Si1 C7 C12 C11 -176.60(14) . . . . ?
Si1 N1 C13 C14 -88.34(19) . . . . ?
Zn1 N1 C13 C14 72.5(2) . . . . ?
Si1 N1 C13 C18 94.61(19) . . . . ?
Zn1 N1 C13 C18 -104.54(17) . . . . ?
N1 C13 C14 C15 179.71(16) . . . . ?
C18 C13 C14 C15 -3.2(2) . . . . ?
N1 C13 C14 C22 -3.8(2) . . . . ?
C18 C13 C14 C22 173.30(15) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C22 C14 C15 C16 -175.67(17) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C16 C17 C18 C19 175.21(18) . . . . ?
N1 C13 C18 C17 -179.47(16) . . . . ?
C14 C13 C18 C17 3.4(2) . . . . ?
N1 C13 C18 C19 4.0(2) . . . . ?
C14 C13 C18 C19 -173.12(15) . . . . ?
C17 C18 C19 C21 33.7(2) . . . . ?
C13 C18 C19 C21 -149.87(17) . . . . ?
C17 C18 C19 C20 -91.8(2) . . . . ?
C13 C18 C19 C20 84.6(2) . . . . ?
C15 C14 C22 C24 -48.3(2) . . . . ?
C13 C14 C22 C24 135.23(17) . . . . ?
C15 C14 C22 C23 76.6(2) . . . . ?
C13 C14 C22 C23 -99.87(19) . . . . ?
Si1 N2 C25 C26 -85.37(19) . . . . ?
Zn1 N2 C25 C26 52.2(2) . . . . ?
Si1 N2 C25 C30 95.32(18) . . . . ?
Zn1 N2 C25 C30 -127.07(14) . . . . ?
N2 C25 C26 C27 -177.73(15) . . . . ?
C30 C25 C26 C27 1.6(2) . . . . ?
N2 C25 C26 C34 2.7(2) . . . . ?
C30 C25 C26 C34 -178.01(15) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C34 C26 C27 C28 178.93(17) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C28 C29 C30 C31 179.43(16) . . . . ?
N2 C25 C30 C29 177.76(14) . . . . ?
C26 C25 C30 C29 -1.6(2) . . . . ?
N2 C25 C30 C31 -1.1(2) . . . . ?
C26 C25 C30 C31 179.60(14) . . . . ?
C29 C30 C31 C33 -98.78(18) . . . . ?
C25 C30 C31 C33 80.03(18) . . . . ?
C29 C30 C31 C32 26.1(2) . . . . ?
C25 C30 C31 C32 -155.09(15) . . . . ?
C27 C26 C34 C36 61.7(2) . . . . ?
C25 C26 C34 C36 -118.68(19) . . . . ?
C27 C26 C34 C35 -62.6(2) . . . . ?
C25 C26 C34 C35 117.04(18) . . . . ?
C42 C37 C38 F1 -179.24(16) . . . . ?
Zn1 C37 C38 F1 5.1(2) . . . . ?
C42 C37 C38 C39 1.5(3) . . . . ?
Zn1 C37 C38 C39 -174.09(18) . . . . ?
F1 C38 C39 C40 -179.9(2) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 F2 178.4(2) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
F2 C40 C41 C42 -177.8(2) . . . . ?
C39 C40 C41 C42 1.6(4) . . . . ?
C38 C37 C42 F3 179.41(17) . . . . ?
Zn1 C37 C42 F3 -5.3(3) . . . . ?
C38 C37 C42 C41 -0.8(3) . . . . ?
Zn1 C37 C42 C41 174.42(17) . . . . ?
C40 C41 C42 F3 179.2(2) . . . . ?
C40 C41 C42 C37 -0.6(3) . . . . ?
C47A O1 C44 C45A 23.8(8) . . . . ?
Na1 O1 C44 C45A -151.3(7) . . . . ?
C47 O1 C44 C45 20.5(10) . . . . ?
Na1 O1 C44 C45 -136.2(8) . . . . ?
O1 C44 C45 C46 -43.2(10) . . . . ?
C44 C45 C46 C47 47.1(12) . . . . ?
C44 O1 C47 C46 9.5(12) . . . . ?
Na1 O1 C47 C46 170.6(7) . . . . ?
C45 C46 C47 O1 -35.1(12) . . . . ?
C51 O2 C48 C49 37.7(16) . . . . ?
Na1 O2 C48 C49 -111.5(10) . . . . ?
O2 C48 C49 C50 -43.2(17) . . . . ?
C48 C49 C50 C51 30.1(15) . . . . ?
C48A O2 C51 C50A -23.2(12) . . . . ?
Na1 O2 C51 C50A 125.7(7) . . . . ?
C48 O2 C51 C50 -17.1(14) . . . . ?
Na1 O2 C51 C50 133.4(10) . . . . ?
C49 C50 C51 O2 -9.7(15) . . . . ?
C55 O4 C52 C53 47.9(7) . . . . ?
Na1 O4 C52 C53 -152.1(6) . . . . ?
O4 C52 C53 C54 -55.3(11) . . . . ?
C52 C53 C54 C55 41.7(16) . . . . ?
C52 O4 C55 C54 -21.4(13) . . . . ?
Na1 O4 C55 C54 -178.8(12) . . . . ?
C52A O4 C55 C54A -1.5(10) . . . . ?
Na1 O4 C55 C54A 172.6(10) . . . . ?
C53 C54 C55 O4 -13.4(18) . . . . ?
C59 O5 C56 C57 32(2) . . . . ?
Na1 O5 C56 C57 -153.0(13) . . . . ?
O5 C56 C57 C58 -4(2) . . . . ?
C56 C57 C58 C59 -24.7(16) . . . . ?
C56 O5 C59 C58 -44.2(14) . . . . ?
Na1 O5 C59 C58 140.6(7) . . . . ?
C57 C58 C59 O5 47.2(13) . . . . ?
C63 O3 C60 C61 5.3(3) . . . . ?
Na1 O3 C60 C61 172.68(14) . . . . ?
O3 C60 C61 C62 -27.2(2) . . . . ?
C60 C61 C62 C63 37.4(2) . . . . ?
C60 O3 C63 C62 19.1(2) . . . . ?
Na1 O3 C63 C62 -146.90(13) . . . . ?
C61 C62 C63 O3 -35.4(2) . . . . ?
C59A O5 C56A C57A -2.1(15) . . . . ?
Na1 O5 C56A C57A -158.9(9) . . . . ?
C55 O4 C52A C53A -18.9(7) . . . . ?
Na1 O4 C52A C53A 166.1(5) . . . . ?
O5 C56A C57A C58A -8.8(17) . . . . ?
C56A C57A C58A C59A 15.2(15) . . . . ?
O2 C51 C50A C49A 36.2(10) . . . . ?
C48A C49A C50A C51 -35.8(13) . . . . ?
C56A O5 C59A C58A 12.0(13) . . . . ?
Na1 O5 C59A C58A 167.8(5) . . . . ?
C57A C58A C59A O5 -15.4(12) . . . . ?
O4 C52A C53A C54A 30.0(11) . . . . ?
C52A C53A C54A C55 -30.8(15) . . . . ?
O4 C55 C54A C53A 20.6(15) . . . . ?
O1 C44 C45A C46A 1.4(10) . . . . ?
C44 C45A C46A C47A -24.5(10) . . . . ?
C44 O1 C47A C46A -39.1(7) . . . . ?
Na1 O1 C47A C46A 136.6(5) . . . . ?
C45A C46A C47A O1 39.0(10) . . . . ?
C51 O2 C48A C49A 0.3(15) . . . . ?
Na1 O2 C48A C49A -150.4(8) . . . . ?
C50A C49A C48A O2 22.4(15) . . . . ?
