#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000208.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_7000208
loop_
_publ_author_name
'Schofield, A. Daniel'
'Barros, Mariana Luna'
'Cushion, Michael G.'
'Schwarz, Andrew D.'
'Mountford, Philip'
_publ_section_title
;
 Sodium, magnesium and zinc complexes of mono(phenolate)
 heteroscorpionate ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              85
_journal_page_last               96
_journal_paper_doi               10.1039/b813116c
_journal_year                    2009
_chemical_formula_moiety         'C31 H53 N5 O1 Si2 Zn1, 0.35(C7H8)'
_chemical_formula_sum            'C33.45 H55.8 N5 O Si2 Zn'
_chemical_formula_weight         665.60
_chemical_name_common            Zn((Me2pz)2C(C6H2(tBu)2O)(N(SiMe3)2).0.35(C7H8)
_chemical_name_systematic
;
Zn{(Me2pz)2C(C6H2(tBu)2O}{N(SiMe3)2}.0.35(C7H8)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.2600(8)
_cell_angle_beta                 104.7969(8)
_cell_angle_gamma                94.9221(8)
_cell_formula_units_Z            2
_cell_length_a                   11.6068(2)
_cell_length_b                   12.6722(2)
_cell_length_c                   14.2523(3)
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1928.81(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15008
_diffrn_reflns_theta_full        26.702
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         5.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       plate
_exptl_crystal_F_000             715.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0560
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.819 -0.105 0.482 -0.149 0.412E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0677
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0542
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5976
_reflns_number_total             8788
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.57
_oxford_diffrn_Wilson_scale      5.45
_oxford_refine_ls_scale          0.4306(7)
_cod_data_source_file            b813116c.txt
_cod_data_source_block           compound_9.0.35(C7H8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C33.45 H55.80 N5 O1 Si2 Zn1'
_cod_database_code               7000208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 1.05958(3) 1.20523(3) 0.78478(2) 0.0278 1.0000 Uani . . . . . .
O1 O 0.89464(18) 1.14033(16) 0.76444(16) 0.0336 1.0000 Uani . . . . . .
N1 N 1.1218(2) 1.13664(19) 0.90039(17) 0.0308 1.0000 Uani . . . . . .
N2 N 1.0995(2) 1.02369(19) 0.87728(17) 0.0287 1.0000 Uani . . . . . .
N3 N 1.0990(2) 1.07565(19) 0.67990(17) 0.0298 1.0000 Uani . . . . . .
N4 N 1.1031(2) 0.97792(18) 0.70371(17) 0.0275 1.0000 Uani . . . . . .
N5 N 1.1157(2) 1.3570(2) 0.7973(2) 0.0387 1.0000 Uani . . . . . .
Si1 Si 1.00439(10) 1.43118(7) 0.76375(8) 0.0473 1.0000 Uani . . . . . .
Si2 Si 1.26665(9) 1.40433(8) 0.83139(9) 0.0512 1.0000 Uani . . . . . .
C1 C 1.1707(3) 1.1742(3) 1.0010(2) 0.0364 1.0000 Uani . . . . . .
C2 C 1.1805(3) 1.0855(3) 1.0422(2) 0.0389 1.0000 Uani . . . . . .
C3 C 1.1340(3) 0.9906(3) 0.9620(2) 0.0329 1.0000 Uani . . . . . .
C4 C 1.2030(4) 1.2955(3) 1.0533(3) 0.0520 1.0000 Uani . . . . . .
C5 C 1.1204(3) 0.8719(3) 0.9602(3) 0.0444 1.0000 Uani . . . . . .
C6 C 1.1450(3) 1.0642(3) 0.6022(2) 0.0352 1.0000 Uani . . . . . .
C7 C 1.1768(3) 0.9586(3) 0.5745(2) 0.0407 1.0000 Uani . . . . . .
C8 C 1.1494(3) 0.9055(3) 0.6403(2) 0.0368 1.0000 Uani . . . . . .
C9 C 1.1577(4) 1.1561(3) 0.5561(3) 0.0496 1.0000 Uani . . . . . .
C10 C 1.1620(4) 0.7907(3) 0.6469(3) 0.0603 1.0000 Uani . . . . . .
C11 C 1.0394(2) 0.9533(2) 0.77382(19) 0.0270 1.0000 Uani . . . . . .
C12 C 0.9032(2) 0.9450(2) 0.73604(19) 0.0273 1.0000 Uani . . . . . .
C13 C 0.8407(2) 1.0364(2) 0.73487(19) 0.0282 1.0000 Uani . . . . . .
C14 C 0.7108(3) 1.0123(3) 0.7007(2) 0.0341 1.0000 Uani . . . . . .
C15 C 0.6548(3) 0.9022(3) 0.6645(2) 0.0373 1.0000 Uani . . . . . .
C16 C 0.7150(3) 0.8115(3) 0.6613(2) 0.0350 1.0000 Uani . . . . . .
C17 C 0.8400(3) 0.8361(2) 0.6994(2) 0.0312 1.0000 Uani . . . . . .
C18 C 0.6362(3) 1.1075(3) 0.7055(2) 0.0414 1.0000 Uani . . . . . .
C19 C 0.6619(3) 1.1778(3) 0.8163(3) 0.0494 1.0000 Uani . . . . . .
C20 C 0.6657(3) 1.1794(3) 0.6412(3) 0.0471 1.0000 Uani . . . . . .
C21 C 0.4992(3) 1.0647(4) 0.6650(3) 0.0569 1.0000 Uani . . . . . .
C22 C 0.6429(3) 0.6940(3) 0.6172(2) 0.0439 1.0000 Uani . . . . . .
C23 C 0.5700(4) 0.6766(3) 0.5081(3) 0.0544 1.0000 Uani . . . . . .
C24 C 0.5556(4) 0.6775(4) 0.6789(3) 0.0691 1.0000 Uani . . . . . .
C25 C 0.7247(4) 0.6064(3) 0.6194(4) 0.0687 1.0000 Uani . . . . . .
C26 C 0.8913(4) 1.4244(3) 0.8338(3) 0.0585 1.0000 Uani . . . . . .
C27 C 0.9272(5) 1.3771(4) 0.6240(3) 0.0711 1.0000 Uani . . . . . .
C28 C 1.0604(5) 1.5836(4) 0.7919(5) 0.0890 1.0000 Uani . . . . . .
C29 C 1.3133(6) 1.4600(4) 0.7337(5) 0.0975 1.0000 Uani . . . . . .
C30 C 1.3533(3) 1.2899(4) 0.8465(4) 0.0690 1.0000 Uani . . . . . .
C31 C 1.3217(4) 1.5201(3) 0.9545(4) 0.0672 1.0000 Uani . . . . . .
C101 C 0.5000 0.0000 0.0000 0.163(4) 0.7000 Uiso DS . . . . .
C102 C 0.4520(9) 0.0733(9) -0.0527(9) 0.163(4) 0.3500 Uiso D . . . . .
C103 C 0.4757(14) 0.1884(9) -0.0047(16) 0.163(4) 0.3500 Uiso D . . . . .
C104 C 0.5498(15) 0.2298(8) 0.0961(16) 0.163(4) 0.3500 Uiso D . . . . .
C105 C 0.5972(11) 0.1564(12) 0.1487(10) 0.163(4) 0.3500 Uiso D . . . . .
C106 C 0.5769(7) 0.0421(11) 0.1001(4) 0.163(4) 0.3500 Uiso D . . . . .
C107 C 0.4785(10) -0.1229(5) -0.0543(10) 0.163(4) 0.3500 Uiso D . . . . .
H21 H 1.2143 1.0898 1.1153 0.0445 1.0000 Uiso R . . . . .
H41 H 1.1649 1.3135 1.1099 0.0563 1.0000 Uiso R . . . . .
H42 H 1.1698 1.3351 1.0028 0.0563 1.0000 Uiso R . . . . .
H43 H 1.2928 1.3172 1.0805 0.0563 1.0000 Uiso R . . . . .
H51 H 1.1515 0.8671 1.0309 0.0565 1.0000 Uiso R . . . . .
H52 H 1.1674 0.8312 0.9168 0.0565 1.0000 Uiso R . . . . .
H53 H 1.0331 0.8380 0.9318 0.0565 1.0000 Uiso R . . . . .
H71 H 1.2119 0.9275 0.5179 0.0483 1.0000 Uiso R . . . . .
H91 H 1.1937 1.1325 0.4988 0.0620 1.0000 Uiso R . . . . .
H92 H 1.2114 1.2223 0.6092 0.0620 1.0000 Uiso R . . . . .
H93 H 1.0763 1.1755 0.5301 0.0620 1.0000 Uiso R . . . . .
H101 H 1.1981 0.7517 0.5935 0.0788 1.0000 Uiso R . . . . .
H102 H 1.2160 0.7959 0.7156 0.0788 1.0000 Uiso R . . . . .
H103 H 1.0808 0.7482 0.6367 0.0788 1.0000 Uiso R . . . . .
H111 H 1.0525 0.8767 0.7751 0.0321 1.0000 Uiso R . . . . .
H151 H 0.5645 0.8868 0.6390 0.0416 1.0000 Uiso R . . . . .
H171 H 0.8865 0.7734 0.7009 0.0363 1.0000 Uiso R . . . . .
H191 H 0.6136 1.2396 0.8201 0.0568 1.0000 Uiso R . . . . .
H192 H 0.7499 1.2093 0.8448 0.0568 1.0000 Uiso R . . . . .
H193 H 0.6392 1.1298 0.8564 0.0568 1.0000 Uiso R . . . . .
H201 H 0.6163 1.2404 0.6452 0.0555 1.0000 Uiso R . . . . .
H202 H 0.7535 1.2119 0.6671 0.0555 1.0000 Uiso R . . . . .
H203 H 0.6466 1.1326 0.5689 0.0555 1.0000 Uiso R . . . . .
H211 H 0.4544 1.1289 0.6696 0.0618 1.0000 Uiso R . . . . .
H212 H 0.4758 1.0189 0.7067 0.0618 1.0000 Uiso R . . . . .
H213 H 0.4785 1.0182 0.5925 0.0618 1.0000 Uiso R . . . . .
H231 H 0.5233 0.5996 0.4793 0.0599 1.0000 Uiso R . . . . .
H232 H 0.6255 0.6876 0.4669 0.0599 1.0000 Uiso R . . . . .
H233 H 0.5128 0.7312 0.5063 0.0599 1.0000 Uiso R . . . . .
H241 H 0.5083 0.6006 0.6502 0.0890 1.0000 Uiso R . . . . .
H242 H 0.6025 0.6894 0.7513 0.0890 1.0000 Uiso R . . . . .
H243 H 0.4990 0.7325 0.6756 0.0890 1.0000 Uiso R . . . . .
H251 H 0.6747 0.5308 0.5898 0.0793 1.0000 Uiso R . . . . .
H252 H 0.7718 0.6161 0.6913 0.0793 1.0000 Uiso R . . . . .
H253 H 0.7816 0.6152 0.5788 0.0793 1.0000 Uiso R . . . . .
H261 H 0.8273 1.4686 0.8130 0.0686 1.0000 Uiso R . . . . .
H262 H 0.9320 1.4554 0.9085 0.0686 1.0000 Uiso R . . . . .
H263 H 0.8538 1.3454 0.8181 0.0686 1.0000 Uiso R . . . . .
H271 H 0.8624 1.4211 0.6049 0.0858 1.0000 Uiso R . . . . .
H272 H 0.9873 1.3830 0.5856 0.0858 1.0000 Uiso R . . . . .
H273 H 0.8906 1.2976 0.6071 0.0858 1.0000 Uiso R . . . . .
H281 H 0.9911 1.6223 0.7705 0.0983 1.0000 Uiso R . . . . .
H282 H 1.1005 1.6166 0.8665 0.0983 1.0000 Uiso R . . . . .
H283 H 1.1200 1.5926 0.7537 0.0983 1.0000 Uiso R . . . . .
H291 H 1.4025 1.4864 0.7573 0.1195 1.0000 Uiso R . . . . .
H292 H 1.2701 1.5231 0.7244 0.1195 1.0000 Uiso R . . . . .
H293 H 1.2919 1.3998 0.6676 0.1195 1.0000 Uiso R . . . . .
H301 H 1.4417 1.3188 0.8662 0.0768 1.0000 Uiso R . . . . .
H302 H 1.3348 1.2608 0.9006 0.0768 1.0000 Uiso R . . . . .
H303 H 1.3302 1.2289 0.7809 0.0768 1.0000 Uiso R . . . . .
H311 H 1.4106 1.5442 0.9702 0.0706 1.0000 Uiso R . . . . .
H312 H 1.2788 1.5841 0.9483 0.0706 1.0000 Uiso R . . . . .
H313 H 1.3051 1.4932 1.0105 0.0706 1.0000 Uiso R . . . . .
H1021 H 0.4040 0.0458 -0.1259 0.1667 0.3500 Uiso R . . . . .
H1031 H 0.4439 0.2418 -0.0415 0.1667 0.3500 Uiso R . . . . .
H1041 H 0.5701 0.3111 0.1323 0.1667 0.3500 Uiso R . . . . .
H1051 H 0.6413 0.1832 0.2229 0.1667 0.3500 Uiso R . . . . .
H1061 H 0.6136 -0.0108 0.1354 0.1667 0.3500 Uiso R . . . . .
H1071 H 0.5141 -0.1650 -0.0066 0.1667 0.3500 Uiso R . . . . .
H1072 H 0.5173 -0.1346 -0.1105 0.1667 0.3500 Uiso R . . . . .
H1073 H 0.3896 -0.1501 -0.0833 0.1667 0.3500 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Zn1 . N1 . 91.27(9) yes
O1 . Zn1 . N3 . 96.78(9) yes
N1 . Zn1 . N3 . 91.55(9) yes
O1 . Zn1 . N5 . 126.18(10) yes
N1 . Zn1 . N5 . 121.61(10) yes
N3 . Zn1 . N5 . 120.80(11) yes
Zn1 . O1 . C13 . 131.78(17) yes
Zn1 . N1 . N2 . 117.45(16) yes
Zn1 . N1 . C1 . 136.3(2) yes
N2 . N1 . C1 . 105.8(2) yes
N1 . N2 . C3 . 111.2(2) yes
N1 . N2 . C11 . 121.7(2) yes
C3 . N2 . C11 . 127.0(2) yes
Zn1 . N3 . N4 . 115.85(16) yes
Zn1 . N3 . C6 . 136.9(2) yes
N4 . N3 . C6 . 105.8(2) yes
N3 . N4 . C8 . 111.1(2) yes
N3 . N4 . C11 . 120.5(2) yes
C8 . N4 . C11 . 127.1(2) yes
Zn1 . N5 . Si1 . 114.83(15) yes
Zn1 . N5 . Si2 . 119.76(15) yes
Si1 . N5 . Si2 . 125.25(16) yes
N5 . Si1 . C26 . 111.26(16) yes
N5 . Si1 . C27 . 110.17(18) yes
C26 . Si1 . C27 . 109.3(2) yes
N5 . Si1 . C28 . 113.9(2) yes
C26 . Si1 . C28 . 105.4(3) yes
C27 . Si1 . C28 . 106.6(3) yes
N5 . Si2 . C29 . 112.8(2) yes
N5 . Si2 . C30 . 110.18(16) yes
C29 . Si2 . C30 . 106.8(3) yes
N5 . Si2 . C31 . 113.33(17) yes
C29 . Si2 . C31 . 105.9(2) yes
C30 . Si2 . C31 . 107.5(2) yes
N1 . C1 . C2 . 110.2(3) yes
N1 . C1 . C4 . 120.4(3) yes
C2 . C1 . C4 . 129.4(3) yes
C1 . C2 . C3 . 106.3(3) yes
C1 . C2 . H21 . 127.0 no
C3 . C2 . H21 . 126.7 no
C2 . C3 . N2 . 106.5(3) yes
C2 . C3 . C5 . 130.2(3) yes
N2 . C3 . C5 . 123.2(3) yes
C1 . C4 . H41 . 108.6 no
C1 . C4 . H42 . 108.0 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 110.0 no
H41 . C4 . H43 . 110.4 no
H42 . C4 . H43 . 110.4 no
C3 . C5 . H51 . 109.4 no
C3 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.4 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.4(3) yes
N3 . C6 . C9 . 121.3(3) yes
C7 . C6 . C9 . 128.4(3) yes
C6 . C7 . C8 . 106.3(3) yes
C6 . C7 . H71 . 127.2 no
C8 . C7 . H71 . 126.5 no
C7 . C8 . N4 . 106.5(3) yes
C7 . C8 . C10 . 130.6(3) yes
N4 . C8 . C10 . 122.8(3) yes
C6 . C9 . H91 . 110.0 no
C6 . C9 . H92 . 109.1 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.3 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.7 no
C8 . C10 . H102 . 108.9 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.8 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N4 . C11 . N2 . 110.3(2) yes
N4 . C11 . C12 . 113.9(2) yes
N2 . C11 . C12 . 117.0(2) yes
N4 . C11 . H111 . 104.7 no
N2 . C11 . H111 . 104.8 no
C12 . C11 . H111 . 104.8 no
C11 . C12 . C13 . 125.2(2) yes
C11 . C12 . C17 . 114.1(2) yes
C13 . C12 . C17 . 120.7(2) yes
C12 . C13 . O1 . 123.8(2) yes
C12 . C13 . C14 . 117.1(2) yes
O1 . C13 . C14 . 119.1(2) yes
C13 . C14 . C15 . 118.7(3) yes
C13 . C14 . C18 . 120.2(3) yes
C15 . C14 . C18 . 121.1(3) yes
C14 . C15 . C16 . 124.8(3) yes
C14 . C15 . H151 . 117.7 no
C16 . C15 . H151 . 117.5 no
C15 . C16 . C17 . 115.9(3) yes
C15 . C16 . C22 . 119.8(3) yes
C17 . C16 . C22 . 124.3(3) yes
C12 . C17 . C16 . 122.7(3) yes
C12 . C17 . H171 . 118.9 no
C16 . C17 . H171 . 118.4 no
C14 . C18 . C19 . 109.4(3) yes
C14 . C18 . C20 . 110.9(3) yes
C19 . C18 . C20 . 110.4(3) yes
C14 . C18 . C21 . 112.3(3) yes
C19 . C18 . C21 . 106.9(3) yes
C20 . C18 . C21 . 106.9(3) yes
C18 . C19 . H191 . 110.0 no
C18 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
C18 . C19 . H193 . 109.0 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C18 . C20 . H201 . 109.6 no
C18 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C18 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C18 . C21 . H211 . 109.6 no
C18 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C18 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C16 . C22 . C23 . 109.5(3) yes
C16 . C22 . C24 . 109.9(3) yes
C23 . C22 . C24 . 108.7(3) yes
C16 . C22 . C25 . 111.9(3) yes
C23 . C22 . C25 . 108.7(3) yes
C24 . C22 . C25 . 108.1(4) yes
C22 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.7 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.3 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 110.0 no
C22 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 108.9 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C22 . C25 . H251 . 109.7 no
C22 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.5 no
C22 . C25 . H253 . 109.3 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
Si1 . C26 . H261 . 109.7 no
Si1 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.5 no
Si1 . C26 . H263 . 109.3 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
Si1 . C27 . H271 . 109.7 no
Si1 . C27 . H272 . 109.8 no
H271 . C27 . H272 . 109.5 no
Si1 . C27 . H273 . 108.9 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
Si1 . C28 . H281 . 110.0 no
Si1 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
Si1 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Si2 . C29 . H291 . 109.6 no
Si2 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.5 no
Si2 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
Si2 . C30 . H301 . 109.3 no
Si2 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
Si2 . C30 . H303 . 109.7 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
Si2 . C31 . H311 . 109.4 no
Si2 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 109.5 no
Si2 . C31 . H313 . 109.4 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C107 2_655 C101 . C106 2_655 120.00(19) yes
C107 2_655 C101 . C102 2_655 119.83(19) yes
C106 2_655 C101 . C102 2_655 119.9(3) yes
C107 2_655 C101 . C102 . 60.17(19) yes
C106 2_655 C101 . C102 . 60.1(3) yes
C102 2_655 C101 . C102 . 179.992 yes
C107 2_655 C101 . C106 . 60.00(19) yes
C106 2_655 C101 . C106 . 179.992 yes
C102 2_655 C101 . C106 . 60.1(3) yes
C102 . C101 . C106 . 119.9(3) yes
C107 2_655 C101 . C107 . 179.992 yes
C106 2_655 C101 . C107 . 60.00(19) yes
C102 2_655 C101 . C107 . 60.17(19) yes
C102 . C101 . C107 . 119.83(19) yes
C106 . C101 . C107 . 120.00(19) yes
C101 . C102 . C103 . 120.6(6) yes
C101 . C102 . H1021 . 121.3 no
C103 . C102 . H1021 . 118.1 no
C102 . C103 . C104 . 119.2(7) yes
C102 . C103 . H1031 . 121.7 no
C104 . C103 . H1031 . 119.1 no
C103 . C104 . C105 . 120.0(7) yes
C103 . C104 . H1041 . 121.6 no
C105 . C104 . H1041 . 118.3 no
C104 . C105 . C106 . 120.8(7) yes
C104 . C105 . H1051 . 121.2 no
C106 . C105 . H1051 . 117.8 no
C101 . C106 . C105 . 119.2(6) yes
C101 . C106 . H1061 . 119.1 no
C105 . C106 . H1061 . 121.7 no
C101 . C107 . H1071 . 110.9 no
C101 . C107 . H1072 . 108.3 no
H1071 . C107 . H1072 . 109.5 no
C101 . C107 . H1073 . 109.2 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 . 1.936(2) yes
Zn1 . N1 . 2.061(2) yes
Zn1 . N3 . 2.080(2) yes
Zn1 . N5 . 1.923(3) yes
O1 . C13 . 1.317(3) yes
N1 . N2 . 1.367(3) yes
N1 . C1 . 1.335(4) yes
N2 . C3 . 1.357(3) yes
N2 . C11 . 1.460(3) yes
N3 . N4 . 1.369(3) yes
N3 . C6 . 1.328(4) yes
N4 . C8 . 1.358(4) yes
N4 . C11 . 1.464(3) yes
N5 . Si1 . 1.707(3) yes
N5 . Si2 . 1.702(3) yes
Si1 . C26 . 1.850(5) yes
Si1 . C27 . 1.871(4) yes
Si1 . C28 . 1.886(4) yes
Si2 . C29 . 1.888(5) yes
Si2 . C30 . 1.861(5) yes
Si2 . C31 . 1.884(4) yes
C1 . C2 . 1.400(4) yes
C1 . C4 . 1.488(4) yes
C2 . C3 . 1.376(4) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.492(4) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.401(5) yes
C6 . C9 . 1.493(5) yes
C7 . C8 . 1.372(5) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.500(5) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . C12 . 1.519(4) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.420(4) yes
C12 . C17 . 1.402(4) yes
C13 . C14 . 1.439(4) yes
C14 . C15 . 1.390(4) yes
C14 . C18 . 1.541(4) yes
C15 . C16 . 1.391(5) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.389(4) yes
C16 . C22 . 1.529(4) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.534(4) yes
C18 . C20 . 1.527(5) yes
C18 . C21 . 1.542(4) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.515(5) yes
C22 . C24 . 1.537(5) yes
C22 . C25 . 1.522(6) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C101 . C107 2_655 1.513(5) yes
C101 . C106 2_655 1.409(5) yes
C101 . C102 2_655 1.406(5) yes
C101 . C102 . 1.406(5) yes
C101 . C106 . 1.409(5) yes
C101 . C107 . 1.513(5) yes
C102 . C103 . 1.408(5) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.406(5) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.404(5) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.402(5) yes
C105 . H1051 . 1.000 no
C106 . H1061 . 1.000 no
C107 . H1071 . 1.000 no
C107 . H1072 . 1.000 no
C107 . H1073 . 1.000 no
