#------------------------------------------------------------------------------
#$Date: 2019-08-14 03:26:17 +0300 (Wed, 14 Aug 2019) $
#$Revision: 217514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552202.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_1552202
loop_
_publ_author_name
'El Abbassi, Maria'
'Zwick, Patrick'
'Rates, Alfredo'
'Stefani, Davide'
'Prescimone, Alessandro'
'Mayor, Marcel'
'van der Zant, Herre S. J.'
'Dulić, Diana'
_publ_section_title
;
 Unravelling the conductance path through single-porphyrin junctions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02497B
_journal_year                    2019
_chemical_compound_source        'Patrick Zwick'
_chemical_formula_moiety         'C68 H88 N4 O5 Si2 Zn1'
_chemical_formula_sum            'C68 H88 N4 O5 Si2 Zn'
_chemical_formula_weight         1163.02
_chemical_melting_point          ?
_chemical_name_systematic
'[5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrinato]zinc(II)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-05-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6949
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                111.916(3)
_cell_angle_beta                 107.689(3)
_cell_angle_gamma                94.609(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0930(6)
_cell_length_b                   12.9691(8)
_cell_length_c                   13.7220(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     1548.96(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.441
_diffrn_reflns_theta_min         3.723
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_recrystallization_method
; 
THF / MeOH
;
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.0002538
_refine_ls_shift/su_mean         0.0000147
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 6.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2288
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2281
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4342
_reflns_number_total             5605
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0996
_oxford_refine_ls_scale          0.16744(19)
_oxford_reflns_number_all        5577
_oxford_structure_analysis_title 'ZWP405_123K_0m in P-1'
_cod_data_source_file            c9sc02497b2.cif
_cod_data_source_block           ZWP405_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C68 H88 N4 O5 Si2 Zn1'
_cod_database_code               1552202
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
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_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.0273 1.0000 Uani S .
Si1 Si -0.56306(13) -0.57123(10) -0.22220(10) 0.0311 1.0000 Uani . .
N1 N 0.1634(4) 0.1028(3) 0.1484(3) 0.0247 1.0000 Uani . .
N2 N -0.0541(4) -0.0986(3) 0.0758(3) 0.0252 1.0000 Uani . .
O1 O -0.1582(4) 0.1173(3) 0.0498(3) 0.0453 1.0000 Uani . .
C4 C 0.2028(4) 0.0884(3) 0.2470(3) 0.0240 1.0000 Uani . .
C5 C 0.1337(4) 0.0020(4) 0.2647(3) 0.0247 1.0000 Uani . .
C6 C 0.1933(4) 0.0020(3) 0.3793(3) 0.0236 1.0000 Uani . .
C7 C 0.1543(4) 0.0721(3) 0.4677(3) 0.0254 1.0000 Uani . .
C8 C 0.2079(5) 0.0672(4) 0.5718(3) 0.0308 1.0000 Uani . .
C9 C 0.2978(5) -0.0037(4) 0.5915(4) 0.0334 1.0000 Uani . .
C10 C 0.3502(6) -0.0081(5) 0.7059(4) 0.0495 1.0000 Uani . .
C11 C 0.3355(5) -0.0713(4) 0.5035(4) 0.0336 1.0000 Uani . .
C12 C 0.2848(4) -0.0705(3) 0.3976(4) 0.0289 1.0000 Uani . .
C13 C 0.3275(5) -0.1466(4) 0.3045(4) 0.0413 1.0000 Uani . .
C14 C 0.0583(5) 0.1516(4) 0.4523(4) 0.0326 1.0000 Uani . .
C15 C 0.0167(4) -0.0850(3) 0.1842(3) 0.0238 1.0000 Uani . .
C17 C -0.1600(4) -0.1929(3) 0.0265(3) 0.0253 1.0000 Uani . .
C18 C -0.1586(5) -0.2424(4) 0.1050(3) 0.0282 1.0000 Uani . .
C19 C -0.0501(5) -0.1760(4) 0.2023(3) 0.0277 1.0000 Uani . .
C20 C -0.2578(4) -0.2389(3) -0.0868(3) 0.0255 1.0000 Uani . .
C21 C -0.2581(4) -0.1941(4) -0.1664(3) 0.0256 1.0000 Uani . .
C22 C -0.3626(4) -0.2407(4) -0.2801(3) 0.0277 1.0000 Uani . .
C23 C -0.3267(4) -0.1751(3) -0.3294(3) 0.0265 1.0000 Uani . .
C24 C -0.3612(4) -0.3411(4) -0.1243(3) 0.0284 1.0000 Uani . .
C25 C -0.4468(5) -0.4284(4) -0.1585(3) 0.0308 1.0000 Uani . .
C27 C -0.5549(6) -0.6457(4) -0.3646(4) 0.0452 1.0000 Uani . .
C28 C -0.4958(6) -0.6480(4) -0.1330(4) 0.0400 1.0000 Uani . .
C29 C -0.7488(5) -0.5585(5) -0.2349(5) 0.0458 1.0000 Uani . .
O30 O 0.7739(12) 0.4557(10) 0.4650(10) 0.182(4) 1.0000 Uiso . .
C31 C 0.8612(16) 0.5534(13) 0.5828(12) 0.153(5) 1.0000 Uiso . .
C32 C 0.8471(15) 0.5081(11) 0.6553(11) 0.135(4) 1.0000 Uiso . .
C33 C 0.8408(11) 0.3816(9) 0.5946(8) 0.101(3) 1.0000 Uiso . .
C34 C 0.7642(13) 0.3557(11) 0.4830(10) 0.123(4) 1.0000 Uiso . .
C35 C -0.3079(14) 0.0549(11) 0.0117(11) 0.061(3) 0.5000 Uiso . 2
C36 C -0.1268(18) 0.2081(15) 0.1409(15) 0.084(4) 0.5000 Uiso . 2
C37 C -0.3796(13) 0.1461(11) 0.0621(11) 0.055(3) 0.5000 Uiso . 2
C38 C -0.2583(17) 0.2365(15) 0.1598(13) 0.073(4) 0.5000 Uiso . 2
C39 C -0.1784(13) 0.1566(11) 0.1586(10) 0.056(3) 0.5000 Uiso . 1
C40 C -0.3214(18) 0.1868(15) 0.1402(14) 0.070(4) 0.5000 Uiso . 1
C41 C -0.3606(13) 0.2027(11) 0.0383(10) 0.054(3) 0.5000 Uiso . 1
C42 C -0.2747(11) 0.1397(9) -0.0247(9) 0.044(2) 0.5000 Uiso . 1
O2 O 0.1442(12) 0.5764(9) 0.0072(9) 0.079(3) 0.5000 Uiso . .
C2 C -0.0754(15) 0.4651(12) -0.1194(13) 0.063(3) 0.5000 Uiso . .
C3 C 0.0248(14) 0.5744(12) -0.0810(11) 0.063(3) 0.5000 Uiso . .
C16 C 0.0911(15) 0.5289(12) 0.0692(13) 0.059(3) 0.5000 Uiso . .
C1 C -0.0506(16) 0.4528(13) -0.0083(13) 0.068(3) 0.5000 Uiso . .
H81 H 0.1816 0.1144 0.6317 0.0369 1.0000 Uiso R .
H101 H 0.4105 -0.0608 0.7048 0.0594 1.0000 Uiso R .
H102 H 0.4020 0.0654 0.7622 0.0594 1.0000 Uiso R .
H103 H 0.2709 -0.0315 0.7221 0.0594 1.0000 Uiso R .
H111 H 0.3982 -0.1198 0.5158 0.0403 1.0000 Uiso R .
H131 H 0.3891 -0.1894 0.3316 0.0497 1.0000 Uiso R .
H132 H 0.3755 -0.1014 0.2794 0.0497 1.0000 Uiso R .
H133 H 0.2448 -0.1970 0.2436 0.0497 1.0000 Uiso R .
H141 H 0.0441 0.1916 0.5208 0.0392 1.0000 Uiso R .
H142 H 0.1008 0.2044 0.4318 0.0392 1.0000 Uiso R .
H143 H -0.0309 0.1091 0.3946 0.0392 1.0000 Uiso R .
H181 H -0.2219 -0.3089 0.0910 0.0339 1.0000 Uiso R .
H191 H -0.0227 -0.1869 0.2698 0.0333 1.0000 Uiso R .
H221 H -0.4404 -0.3043 -0.3134 0.0333 1.0000 Uiso R .
H231 H -0.3745 -0.1847 -0.4044 0.0318 1.0000 Uiso R .
H271 H -0.6137 -0.7202 -0.4007 0.0544 1.0000 Uiso R .
H272 H -0.5875 -0.6043 -0.4082 0.0544 1.0000 Uiso R .
H273 H -0.4593 -0.6507 -0.3577 0.0544 1.0000 Uiso R .
H281 H -0.5554 -0.7218 -0.1655 0.0480 1.0000 Uiso R .
H282 H -0.4964 -0.6066 -0.0596 0.0480 1.0000 Uiso R .
H283 H -0.4013 -0.6547 -0.1284 0.0480 1.0000 Uiso R .
H291 H -0.8084 -0.6323 -0.2678 0.0550 1.0000 Uiso R .
H292 H -0.7514 -0.5169 -0.1622 0.0550 1.0000 Uiso R .
H293 H -0.7816 -0.5197 -0.2811 0.0550 1.0000 Uiso R .
H311 H 0.9584 0.5719 0.5917 0.1841 1.0000 Uiso R .
H312 H 0.8226 0.6195 0.5940 0.1841 1.0000 Uiso R .
H321 H 0.9266 0.5418 0.7241 0.1619 1.0000 Uiso R .
H322 H 0.7620 0.5194 0.6700 0.1619 1.0000 Uiso R .
H331 H 0.9339 0.3676 0.6040 0.1216 1.0000 Uiso R .
H332 H 0.7933 0.3383 0.6217 0.1216 1.0000 Uiso R .
H341 H 0.8022 0.3021 0.4362 0.1484 1.0000 Uiso R .
H342 H 0.6671 0.3242 0.4653 0.1484 1.0000 Uiso R .
H351 H -0.3503 0.0211 -0.0682 0.0733 0.5000 Uiso R 2
H352 H -0.3119 -0.0022 0.0390 0.0733 0.5000 Uiso R 2
H361 H -0.0760 0.2693 0.1354 0.1008 0.5000 Uiso R 2
H362 H -0.0691 0.1953 0.2025 0.1008 0.5000 Uiso R 2
H371 H -0.4463 0.1184 0.0876 0.0664 0.5000 Uiso R 2
H372 H -0.4267 0.1744 0.0093 0.0664 0.5000 Uiso R 2
H381 H -0.2661 0.3093 0.1608 0.0876 0.5000 Uiso R 2
H382 H -0.2582 0.2364 0.2290 0.0876 0.5000 Uiso R 2
H391 H -0.1056 0.2212 0.2132 0.0670 0.5000 Uiso R 1
H392 H -0.1761 0.0973 0.1835 0.0670 0.5000 Uiso R 1
H401 H -0.3156 0.2551 0.2016 0.0839 0.5000 Uiso R 1
H402 H -0.3898 0.1271 0.1332 0.0839 0.5000 Uiso R 1
H411 H -0.4596 0.1727 -0.0039 0.0654 0.5000 Uiso R 1
H412 H -0.3386 0.2814 0.0546 0.0654 0.5000 Uiso R 1
H421 H -0.2386 0.1840 -0.0563 0.0523 0.5000 Uiso R 1
H422 H -0.3335 0.0695 -0.0832 0.0523 0.5000 Uiso R 1
H21 H -0.1711 0.4692 -0.1525 0.0762 0.5000 Uiso R .
H22 H -0.0527 0.4038 -0.1718 0.0762 0.5000 Uiso R .
H31 H -0.0174 0.6369 -0.0542 0.0753 0.5000 Uiso R .
H32 H 0.0519 0.5770 -0.1407 0.0753 0.5000 Uiso R .
H11 H -0.1227 0.4761 0.0207 0.0811 0.5000 Uiso . .
H12 H -0.0492 0.3760 -0.0192 0.0811 0.5000 Uiso . .
H161 H 0.0813 0.5878 0.1318 0.0715 0.5000 Uiso . .
H162 H 0.1542 0.4865 0.0954 0.0715 0.5000 Uiso . .
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 0.0181 0.0091 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'
N 0.0311 0.0180 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'
Si 0.2541 0.3302 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'
Zn -1.5491 0.6778 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'
O 0.0492 0.0322 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_555 Zn1 N2 2_555 91.25(13) yes
O1 2_555 Zn1 N1 2_555 91.10(13) yes
N2 2_555 Zn1 N1 2_555 89.84(13) yes
O1 2_555 Zn1 N1 . 88.90(13) yes
N2 2_555 Zn1 N1 . 90.16(13) yes
N1 2_555 Zn1 N1 . 179.99 yes
O1 2_555 Zn1 N2 . 88.75(13) yes
N2 2_555 Zn1 N2 . 179.99 yes
N1 2_555 Zn1 N2 . 90.16(13) yes
N1 . Zn1 N2 . 89.84(13) yes
O1 2_555 Zn1 O1 . 180.00 yes
N2 2_555 Zn1 O1 . 88.75(13) yes
N1 2_555 Zn1 O1 . 88.90(13) yes
N1 . Zn1 O1 . 91.10(13) yes
N2 . Zn1 O1 . 91.25(13) yes
C25 . Si1 C27 . 106.7(2) yes
C25 . Si1 C28 . 109.1(2) yes
C27 . Si1 C28 . 110.8(3) yes
C25 . Si1 C29 . 109.8(2) yes
C27 . Si1 C29 . 109.8(3) yes
C28 . Si1 C29 . 110.6(2) yes
C21 2_555 N1 Zn1 . 126.6(3) yes
C21 2_555 N1 C4 . 106.6(3) yes
Zn1 . N1 C4 . 126.7(3) yes
Zn1 . N2 C15 . 126.2(3) yes
Zn1 . N2 C17 . 126.5(3) yes
C15 . N2 C17 . 107.1(3) yes
C23 2_555 C4 N1 . 109.5(3) yes
C23 2_555 C4 C5 . 125.0(4) yes
N1 . C4 C5 . 125.5(3) yes
C4 . C5 C6 . 117.1(3) yes
C4 . C5 C15 . 125.6(4) yes
C6 . C5 C15 . 117.3(3) yes
C5 . C6 C7 . 120.1(4) yes
C5 . C6 C12 . 120.2(4) yes
C7 . C6 C12 . 119.7(4) yes
C6 . C7 C8 . 118.6(4) yes
C6 . C7 C14 . 121.6(4) yes
C8 . C7 C14 . 119.9(4) yes
C7 . C8 C9 . 122.6(4) yes
C7 . C8 H81 . 118.7 no
C9 . C8 H81 . 118.7 no
C8 . C9 C10 . 120.5(5) yes
C8 . C9 C11 . 117.8(4) yes
C10 . C9 C11 . 121.7(5) yes
C9 . C10 H101 . 109.5 no
C9 . C10 H102 . 109.5 no
H101 . C10 H102 . 109.5 no
C9 . C10 H103 . 109.5 no
H101 . C10 H103 . 109.5 no
H102 . C10 H103 . 109.5 no
C9 . C11 C12 . 122.1(4) yes
C9 . C11 H111 . 118.9 no
C12 . C11 H111 . 118.9 no
C6 . C12 C11 . 119.2(4) yes
C6 . C12 C13 . 120.8(4) yes
C11 . C12 C13 . 120.0(4) yes
C12 . C13 H131 . 109.5 no
C12 . C13 H132 . 109.5 no
H131 . C13 H132 . 109.5 no
C12 . C13 H133 . 109.5 no
H131 . C13 H133 . 109.5 no
H132 . C13 H133 . 109.5 no
C7 . C14 H141 . 109.5 no
C7 . C14 H142 . 109.5 no
H141 . C14 H142 . 109.5 no
C7 . C14 H143 . 109.5 no
H141 . C14 H143 . 109.5 no
H142 . C14 H143 . 109.5 no
C5 . C15 N2 . 126.1(4) yes
C5 . C15 C19 . 125.0(4) yes
N2 . C15 C19 . 108.9(3) yes
N2 . C17 C18 . 110.1(3) yes
N2 . C17 C20 . 125.6(4) yes
C18 . C17 C20 . 124.3(4) yes
C17 . C18 C19 . 106.9(4) yes
C17 . C18 H181 . 126.6 no
C19 . C18 H181 . 126.5 no
C15 . C19 C18 . 107.0(4) yes
C15 . C19 H191 . 126.5 no
C18 . C19 H191 . 126.5 no
C17 . C20 C21 . 125.3(4) yes
C17 . C20 C24 . 117.3(4) yes
C21 . C20 C24 . 117.3(3) yes
C20 . C21 N1 2_555 125.7(4) yes
C20 . C21 C22 . 123.9(4) yes
N1 2_555 C21 C22 . 110.4(3) yes
C21 . C22 C23 . 106.1(4) yes
C21 . C22 H221 . 127.0 no
C23 . C22 H221 . 126.9 no
C4 2_555 C23 C22 . 107.4(3) yes
C4 2_555 C23 H231 . 126.3 no
C22 . C23 H231 . 126.3 no
C20 . C24 C25 . 178.1(5) yes
Si1 . C25 C24 . 172.1(4) yes
Si1 . C27 H271 . 109.5 no
Si1 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.5 no
Si1 . C27 H273 . 109.5 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
Si1 . C28 H281 . 109.5 no
Si1 . C28 H282 . 109.5 no
H281 . C28 H282 . 109.5 no
Si1 . C28 H283 . 109.5 no
H281 . C28 H283 . 109.5 no
H282 . C28 H283 . 109.5 no
Si1 . C29 H291 . 109.5 no
Si1 . C29 H292 . 109.5 no
H291 . C29 H292 . 109.5 no
Si1 . C29 H293 . 109.5 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.5 no
C31 . O30 C34 . 105.4(11) yes
O30 . C31 C32 . 103.1(12) yes
O30 . C31 H311 . 111.0 no
C32 . C31 H311 . 111.0 no
O30 . C31 H312 . 111.0 no
C32 . C31 H312 . 111.1 no
H311 . C31 H312 . 109.5 no
C31 . C32 C33 . 104.9(12) yes
C31 . C32 H321 . 110.6 no
C33 . C32 H321 . 110.6 no
C31 . C32 H322 . 110.6 no
C33 . C32 H322 . 110.6 no
H321 . C32 H322 . 109.5 no
C32 . C33 C34 . 103.8(10) yes
C32 . C33 H331 . 110.9 no
C34 . C33 H331 . 110.9 no
C32 . C33 H332 . 110.8 no
C34 . C33 H332 . 110.9 no
H331 . C33 H332 . 109.5 no
O30 . C34 C33 . 109.5(11) yes
O30 . C34 H341 . 109.4 no
C33 . C34 H341 . 109.4 no
O30 . C34 H342 . 109.5 no
C33 . C34 H342 . 109.5 no
H341 . C34 H342 . 109.5 no
O1 . C35 C37 . 103.4(9) yes
O1 . C35 H351 . 110.9 no
C37 . C35 H351 . 110.9 no
O1 . C35 H352 . 111.0 no
C37 . C35 H352 . 111.1 no
H351 . C35 H352 . 109.5 no
O1 . C36 C38 . 109.9(14) yes
O1 . C36 H361 . 109.7 no
C38 . C36 H361 . 109.8 no
O1 . C36 H362 . 109.0 no
C38 . C36 H362 . 108.9 no
H361 . C36 H362 . 109.5 no
C35 . C37 C38 . 103.4(11) yes
C35 . C37 H371 . 110.9 no
C38 . C37 H371 . 110.7 no
C35 . C37 H372 . 111.0 no
C38 . C37 H372 . 111.2 no
H371 . C37 H372 . 109.5 no
C37 . C38 C36 . 105.9(13) yes
C37 . C38 H381 . 110.1 no
C36 . C38 H381 . 109.8 no
C37 . C38 H382 . 110.6 no
C36 . C38 H382 . 110.8 no
H381 . C38 H382 . 109.5 no
O1 . C39 C40 . 107.2(10) yes
O1 . C39 H391 . 110.2 no
C40 . C39 H391 . 110.3 no
O1 . C39 H392 . 109.9 no
C40 . C39 H392 . 109.8 no
H391 . C39 H392 . 109.5 no
C39 . C40 C41 . 106.9(12) yes
C39 . C40 H401 . 109.9 no
C41 . C40 H401 . 110.1 no
C39 . C40 H402 . 110.4 no
C41 . C40 H402 . 110.1 no
H401 . C40 H402 . 109.5 no
C40 . C41 C42 . 105.3(11) yes
C40 . C41 H411 . 110.5 no
C42 . C41 H411 . 110.6 no
C40 . C41 H412 . 110.5 no
C42 . C41 H412 . 110.4 no
H411 . C41 H412 . 109.5 no
C41 . C42 O1 . 110.0(8) yes
C41 . C42 H421 . 109.4 no
O1 . C42 H421 . 109.4 no
C41 . C42 H422 . 109.3 no
O1 . C42 H422 . 109.3 no
H421 . C42 H422 . 109.5 no
H12 2_565 O2 H11 2_565 112.6 no
H12 2_565 O2 C1 2_565 50.3 no
H11 2_565 O2 C1 2_565 67.3 no
H12 2_565 O2 C3 . 54.6 no
H11 2_565 O2 C3 . 80.5 no
C1 2_565 O2 C3 . 65.7(13) yes
H12 2_565 O2 C16 . 77.4 no
H11 2_565 O2 C16 . 70.7 no
C1 2_565 O2 C16 . 41.3(11) yes
C3 . O2 C16 . 107.0(11) yes
H162 2_565 C2 C1 2_565 90.2 no
H162 2_565 C2 H161 2_565 123.9 no
C1 2_565 C2 H161 2_565 112.7 no
H162 2_565 C2 C3 . 89.0 no
C1 2_565 C2 C3 . 50.0(8) yes
H161 2_565 C2 C3 . 145.2 no
H162 2_565 C2 C1 . 83.7 no
C1 2_565 C2 C1 . 52.3(11) yes
H161 2_565 C2 C1 . 74.0 no
C3 . C2 C1 . 101.9(12) yes
H162 2_565 C2 H21 . 41.0 no
C1 2_565 C2 H21 . 131.0 no
H161 2_565 C2 H21 . 102.1 no
C3 . C2 H21 . 111.3 no
C1 . C2 H21 . 111.3 no
H162 2_565 C2 H22 . 150.2 no
C1 2_565 C2 H22 . 119.5 no
H161 2_565 C2 H22 . 45.0 no
C3 . C2 H22 . 111.4 no
C1 . C2 H22 . 111.4 no
H21 . C2 H22 . 109.5 no
C2 . C3 O2 . 105.0(11) yes
C2 . C3 H12 2_565 105.7 no
O2 . C3 H12 2_565 53.7 no
C2 . C3 C1 2_565 73.0(11) yes
O2 . C3 C1 2_565 42.0(8) yes
H12 2_565 C3 C1 2_565 43.0 no
C2 . C3 C16 2_565 23.4(7) yes
O2 . C3 C16 2_565 93.2(10) yes
H12 2_565 C3 C16 2_565 82.4 no
C1 2_565 C3 C16 2_565 54.3(9) yes
C2 . C3 H31 . 110.6 no
O2 . C3 H31 . 110.5 no
H12 2_565 C3 H31 . 60.1 no
C1 2_565 C3 H31 . 97.5 no
C16 2_565 C3 H31 . 97.1 no
C2 . C3 H32 . 110.5 no
O2 . C3 H32 . 110.6 no
H12 2_565 C3 H32 . 143.4 no
C1 2_565 C3 H32 . 148.5 no
C16 2_565 C3 H32 . 134.0 no
H31 . C3 H32 . 109.5 no
H21 2_565 C16 O2 . 118.7 no
H21 2_565 C16 C3 2_565 83.7 no
O2 . C16 C3 2_565 153.2(12) yes
H21 2_565 C16 C1 2_565 161.3 no
O2 . C16 C1 2_565 44.5(12) yes
C3 2_565 C16 C1 2_565 114.9(16) yes
H21 2_565 C16 C1 . 130.8 no
O2 . C16 C1 . 107.2(15) yes
C3 2_565 C16 C1 . 47.7(9) yes
C1 2_565 C16 C1 . 67.9(17) yes
H21 2_565 C16 H161 . 71.2 no
O2 . C16 H161 . 110.0 no
C3 2_565 C16 H161 . 90.5 no
C1 2_565 C16 H161 . 104.6 no
C1 . C16 H161 . 110.0 no
H21 2_565 C16 H162 . 38.8 no
O2 . C16 H162 . 110.1 no
C3 2_565 C16 H162 . 77.3 no
C1 2_565 C16 H162 . 143.8 no
C1 . C16 H162 . 110.1 no
H161 . C16 H162 . 109.4 no
C2 . C1 C16 . 104.6(13) yes
C2 . C1 C2 2_565 127.7(11) yes
C16 . C1 C2 2_565 25.6(7) yes
C2 . C1 C3 2_565 170.9(15) yes
C16 . C1 C3 2_565 78.0(13) yes
C2 2_565 C1 C3 2_565 57.0(10) yes
C2 . C1 O2 2_565 108.8(15) yes
C16 . C1 O2 2_565 140.8(18) yes
C2 2_565 C1 O2 2_565 115.4(16) yes
C3 2_565 C1 O2 2_565 72.3(13) yes
C2 . C1 C16 2_565 19.8(12) yes
C16 . C1 C16 2_565 112.1(17) yes
C2 2_565 C1 C16 2_565 129.2(18) yes
C3 2_565 C1 C16 2_565 165.8(20) yes
O2 2_565 C1 C16 2_565 94.2(18) yes
C2 . C1 H11 . 110.8 no
C16 . C1 H11 . 110.7 no
C2 2_565 C1 H11 . 89.9 no
C3 2_565 C1 H11 . 75.7 no
O2 2_565 C1 H11 . 37.3 no
C2 . C1 H12 . 110.6 no
C16 . C1 H12 . 110.6 no
C2 2_565 C1 H12 . 106.1 no
C3 2_565 C1 H12 . 60.6 no
O2 2_565 C1 H12 . 76.2 no
C16 2_565 C1 H11 . 91.0 no
C16 2_565 C1 H12 . 121.2 no
H11 . C1 H12 . 109.5 no
C16 2_565 H21 H162 2_565 54.1 no
C16 2_565 H21 C2 . 38.5 no
H162 2_565 H21 C2 . 80.9 no
H161 2_565 H22 C2 . 41.8 no
C1 . H11 O2 2_565 75.3 no
O2 2_565 H12 C3 2_565 71.8 no
O2 2_565 H12 C1 . 53.6 no
C3 2_565 H12 C1 . 76.4 no
H22 2_565 H161 C16 . 141.6 no
H22 2_565 H161 C2 2_565 93.1 no
C16 . H161 C2 2_565 50.2 no
C2 2_565 H162 H21 2_565 58.1 no
C2 2_565 H162 C16 . 40.8 no
H21 2_565 H162 C16 . 87.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2_555 2.368(4) yes
Zn1 N2 2_555 2.059(3) yes
Zn1 N1 2_555 2.055(3) yes
Zn1 N1 . 2.055(3) yes
Zn1 N2 . 2.059(3) yes
Zn1 O1 . 2.368(4) yes
Si1 C25 . 1.842(4) yes
Si1 C27 . 1.860(5) yes
Si1 C28 . 1.861(5) yes
Si1 C29 . 1.856(5) yes
N1 C21 2_555 1.354(5) yes
N1 C4 . 1.376(5) yes
N2 C15 . 1.376(5) yes
N2 C17 . 1.352(5) yes
C4 C23 2_555 1.439(5) yes
C4 C5 . 1.408(6) yes
C5 C6 . 1.503(5) yes
C5 C15 . 1.396(6) yes
C6 C7 . 1.406(6) yes
C6 C12 . 1.405(6) yes
C7 C8 . 1.394(6) yes
C7 C14 . 1.498(6) yes
C8 C9 . 1.383(7) yes
C8 H81 . 0.950 no
C9 C10 . 1.521(6) yes
C9 C11 . 1.384(7) yes
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 H103 . 0.950 no
C11 C12 . 1.391(6) yes
C11 H111 . 0.950 no
C12 C13 . 1.501(6) yes
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C14 H143 . 0.950 no
C15 C19 . 1.451(5) yes
C17 C18 . 1.443(6) yes
C17 C20 . 1.423(5) yes
C18 C19 . 1.350(6) yes
C18 H181 . 0.950 no
C19 H191 . 0.950 no
C20 C21 . 1.416(6) yes
C20 C24 . 1.432(6) yes
C21 C22 . 1.452(5) yes
C22 C23 . 1.356(6) yes
C22 H221 . 0.950 no
C23 H231 . 0.950 no
C24 C25 . 1.203(6) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C28 H283 . 0.950 no
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C29 H293 . 0.950 no
O30 C31 . 1.556(16) yes
O30 C34 . 1.409(14) yes
C31 C32 . 1.364(17) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C32 C33 . 1.524(15) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C33 C34 . 1.382(13) yes
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C34 H341 . 0.950 no
C34 H342 . 0.950 no
C35 C37 . 1.494(18) yes
C35 H351 . 0.950 no
C35 H352 . 0.950 no
C36 C38 . 1.48(2) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C37 C38 . 1.506(19) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C39 C40 . 1.498(19) yes
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C40 C41 . 1.430(19) yes
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C41 C42 . 1.487(16) yes
C41 H411 . 0.950 no
C41 H412 . 0.950 no
C42 H421 . 0.950 no
C42 H422 . 0.950 no
O2 H12 2_565 1.201 no
O2 H11 2_565 0.624 no
O2 C1 2_565 0.995(16) yes
O2 C3 . 1.416(16) yes
O2 C16 . 1.417(19) yes
C2 H162 2_565 1.105 no
C2 C1 2_565 1.69(2) yes
C2 H161 2_565 0.635 no
C2 C3 . 1.483(19) yes
C2 C1 . 1.54(2) yes
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C3 H12 2_565 1.215 no
C3 C1 2_565 1.35(2) yes
C3 C16 2_565 1.79(2) yes
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C16 H21 2_565 1.172 no
C16 C1 2_565 0.938(17) yes
C16 C1 . 1.489(19) yes
C16 H161 . 0.951 no
C16 H162 . 0.950 no
C1 H11 . 0.949 no
C1 H12 . 0.951 no
H21 H162 2_565 0.734 no
H22 H161 2_565 0.673 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 H283 O2 2_555 145 0.95 2.49 3.315(13) yes
C32 H321 C3 1_656 147 0.95 2.41 3.246(13) yes
C36 H361 C3 2_565 161 0.95 2.47 3.386(13) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-3 1 0 x
-3 1 1 x
-2 -2 1 x
-2 -3 1 x
3 -1 1 x
-4 -5 2 x
