#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014852.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_7014852
loop_
_publ_author_name
'Poirier, Valentin'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 Zinc and magnesium complexes supported by bulky multidentate
 amino-ether phenolate ligands: potent pre-catalysts for the immortal
 ring-opening polymerisation of cyclic esters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              523
_journal_page_last               534
_journal_paper_doi               10.1039/c0dt01219j
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H56 N2 O5 Si2 Zn'
_chemical_formula_sum            'C29 H56 N2 O5 Si2 Zn'
_chemical_formula_weight         634.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-05-27T09:11:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9506(17)
_cell_length_b                   10.7275(7)
_cell_length_c                   23.4443(16)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.58
_cell_measurement_wavelength     0.71073
_cell_volume                     3492.8(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999),
CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+1.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                6530
_reflns_number_total             7992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01219J.TXT
_cod_data_source_block           job
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.244560(13) 0.279881(18) 0.125416(8) 0.01773(6) Uani 1 1 d . . .
N1 N 0.36673(10) 0.24097(13) 0.09925(6) 0.0212(3) Uani 1 1 d . . .
Si1 Si 0.41141(3) 0.32942(5) 0.04767(2) 0.02141(11) Uani 1 1 d . . .
HSI1 H 0.3570(16) 0.442(2) 0.0410(9) 0.05 Uiso 1 1 d . . .
C2 C 0.53900(14) 0.3813(2) 0.06602(10) 0.0378(5) Uani 1 1 d . . .
H2A H 0.5462 0.4144 0.1052 0.057 Uiso 1 1 calc R . .
H2B H 0.555 0.4464 0.0392 0.057 Uiso 1 1 calc R . .
H2C H 0.5824 0.3102 0.0633 0.057 Uiso 1 1 calc R . .
C3 C 0.40032(17) 0.2532(2) -0.02477(8) 0.0368(5) Uani 1 1 d . . .
H3A H 0.4436 0.1812 -0.0242 0.055 Uiso 1 1 calc R . .
H3B H 0.4178 0.3132 -0.0536 0.055 Uiso 1 1 calc R . .
H3C H 0.3338 0.2256 -0.0343 0.055 Uiso 1 1 calc R . .
Si2 Si 0.42403(4) 0.11841(5) 0.13396(2) 0.02425(12) Uani 1 1 d . . .
HSI2 H 0.3625(16) 0.012(2) 0.1353(10) 0.05 Uiso 1 1 d . . .
C4 C 0.53074(18) 0.0622(2) 0.09878(10) 0.0520(7) Uani 1 1 d . . .
H4A H 0.513 0.0522 0.0576 0.078 Uiso 1 1 calc R . .
H4B H 0.5521 -0.0181 0.1154 0.078 Uiso 1 1 calc R . .
H4C H 0.5831 0.1231 0.1049 0.078 Uiso 1 1 calc R . .
C5 C 0.46296(16) 0.1602(2) 0.20992(9) 0.0366(5) Uani 1 1 d . . .
H5A H 0.5032 0.2352 0.2109 0.055 Uiso 1 1 calc R . .
H5B H 0.5 0.0912 0.2284 0.055 Uiso 1 1 calc R . .
H5C H 0.4061 0.1762 0.2304 0.055 Uiso 1 1 calc R . .
O11 O 0.14673(9) 0.37326(11) 0.06542(5) 0.0230(3) Uani 1 1 d . . .
C12 C 0.12080(14) 0.35008(18) 0.00552(8) 0.0290(4) Uani 1 1 d . . .
H12A H 0.0498 0.3543 -0.0018 0.035 Uiso 1 1 calc R . .
H12B H 0.1405 0.2641 -0.0033 0.035 Uiso 1 1 calc R . .
C13 C 0.16387(14) 0.43774(19) -0.03502(8) 0.0305(4) Uani 1 1 d . . .
H13A H 0.2302 0.46 -0.0196 0.037 Uiso 1 1 calc R . .
H13B H 0.1673 0.3962 -0.0725 0.037 Uiso 1 1 calc R . .
O14 O 0.10709(9) 0.54770(13) -0.04256(6) 0.0322(3) Uani 1 1 d . . .
C15 C 0.15193(16) 0.6459(2) -0.07177(9) 0.0401(5) Uani 1 1 d . . .
H15A H 0.1046 0.682 -0.1014 0.048 Uiso 1 1 calc R . .
H15B H 0.2059 0.6113 -0.0913 0.048 Uiso 1 1 calc R . .
C16 C 0.18926(16) 0.7471(2) -0.03120(9) 0.0368(5) Uani 1 1 d . . .
H16A H 0.2161 0.8159 -0.0529 0.044 Uiso 1 1 calc R . .
H16B H 0.136 0.7808 -0.0108 0.044 Uiso 1 1 calc R . .
O17 O 0.26158(9) 0.69757(12) 0.00870(6) 0.0294(3) Uani 1 1 d . . .
C18 C 0.30380(15) 0.78790(17) 0.04809(9) 0.0318(4) Uani 1 1 d . . .
H18A H 0.2529 0.8374 0.0642 0.038 Uiso 1 1 calc R . .
H18B H 0.3452 0.8454 0.0283 0.038 Uiso 1 1 calc R . .
C19 C 0.36281(14) 0.71990(18) 0.09515(9) 0.0287(4) Uani 1 1 d . . .
H19A H 0.4041 0.6571 0.0785 0.034 Uiso 1 1 calc R . .
H19B H 0.405 0.7794 0.1179 0.034 Uiso 1 1 calc R . .
O20 O 0.29990(9) 0.66006(11) 0.13108(6) 0.0259(3) Uani 1 1 d . . .
C21 C 0.34722(12) 0.56280(16) 0.16393(7) 0.0215(4) Uani 1 1 d . . .
H21A H 0.4055 0.5965 0.186 0.026 Uiso 1 1 calc R . .
H21B H 0.3678 0.4975 0.1378 0.026 Uiso 1 1 calc R . .
C22 C 0.28209(12) 0.50583(16) 0.20460(7) 0.0218(4) Uani 1 1 d . . .
H22A H 0.3227 0.4579 0.2338 0.026 Uiso 1 1 calc R . .
H22B H 0.2522 0.5746 0.2248 0.026 Uiso 1 1 calc R . .
C24 C 0.12132(12) 0.49137(16) 0.14852(7) 0.0205(4) Uani 1 1 d . . .
H24A H 0.1198 0.577 0.1642 0.025 Uiso 1 1 calc R . .
H24B H 0.0601 0.45 0.1555 0.025 Uiso 1 1 calc R . .
C25 C 0.12816(12) 0.49880(15) 0.08463(7) 0.0208(4) Uani 1 1 d . . .
H25A H 0.0672 0.5308 0.0649 0.025 Uiso 1 1 calc R . .
H25B H 0.1811 0.5553 0.0762 0.025 Uiso 1 1 calc R . .
O31 O 0.17694(8) 0.14441(11) 0.15629(5) 0.0224(3) Uani 1 1 d . . .
C32 C 0.09523(12) 0.16155(15) 0.18058(7) 0.0181(3) Uani 1 1 d . . .
C33 C 0.01863(12) 0.07395(15) 0.17226(7) 0.0193(3) Uani 1 1 d . . .
C34 C 0.02564(13) -0.03902(17) 0.13272(8) 0.0251(4) Uani 1 1 d . . .
C35 C 0.03902(18) 0.0063(2) 0.07206(8) 0.0428(6) Uani 1 1 d . . .
H35A H -0.0148 0.0608 0.0585 0.064 Uiso 1 1 calc R . .
H35B H 0.0408 -0.0656 0.0464 0.064 Uiso 1 1 calc R . .
H35C H 0.0996 0.0527 0.0724 0.064 Uiso 1 1 calc R . .
C36 C 0.11040(14) -0.12319(16) 0.15387(8) 0.0252(4) Uani 1 1 d . . .
H36A H 0.1158 -0.1914 0.1265 0.038 Uiso 1 1 calc R . .
H36B H 0.0996 -0.1577 0.1914 0.038 Uiso 1 1 calc R . .
H36C H 0.17 -0.0743 0.1572 0.038 Uiso 1 1 calc R . .
C37 C -0.06562(15) -0.1211(2) 0.12961(11) 0.0477(6) Uani 1 1 d . . .
H37A H -0.1211 -0.0726 0.1134 0.071 Uiso 1 1 calc R . .
H37B H -0.0768 -0.1491 0.1682 0.071 Uiso 1 1 calc R . .
H37C H -0.0569 -0.1937 0.1053 0.071 Uiso 1 1 calc R . .
C38 C -0.06360(12) 0.09530(16) 0.20032(7) 0.0217(4) Uani 1 1 d . . .
H38 H -0.1144 0.0362 0.1952 0.026 Uiso 1 1 calc R . .
C39 C -0.07615(12) 0.19820(15) 0.23557(7) 0.0202(4) Uani 1 1 d . . .
C40 C -0.17029(13) 0.21204(17) 0.26443(8) 0.0263(4) Uani 1 1 d . . .
C41 C -0.18278(17) 0.0996(2) 0.30316(10) 0.0448(6) Uani 1 1 d . . .
H41A H -0.1288 0.0959 0.3331 0.067 Uiso 1 1 calc R . .
H41B H -0.1843 0.0231 0.2803 0.067 Uiso 1 1 calc R . .
H41C H -0.2432 0.1078 0.321 0.067 Uiso 1 1 calc R . .
C42 C -0.25566(14) 0.2190(2) 0.21825(10) 0.0433(6) Uani 1 1 d . . .
H42A H -0.3158 0.2255 0.2366 0.065 Uiso 1 1 calc R . .
H42B H -0.2572 0.1436 0.1946 0.065 Uiso 1 1 calc R . .
H42C H -0.2486 0.2924 0.1941 0.065 Uiso 1 1 calc R . .
C43 C -0.16947(15) 0.3286(2) 0.30149(10) 0.0410(5) Uani 1 1 d . . .
H43A H -0.1619 0.4023 0.2777 0.061 Uiso 1 1 calc R . .
H43B H -0.1157 0.324 0.3315 0.061 Uiso 1 1 calc R . .
H43C H -0.2302 0.3344 0.3192 0.061 Uiso 1 1 calc R . .
C44 C -0.00048(12) 0.28247(15) 0.24270(7) 0.0187(3) Uani 1 1 d . . .
H44 H -0.0064 0.3537 0.2662 0.022 Uiso 1 1 calc R . .
C45 C 0.08437(12) 0.26508(15) 0.21616(7) 0.0170(3) Uani 1 1 d . . .
C46 C 0.16779(12) 0.35321(15) 0.23013(7) 0.0189(3) Uani 1 1 d . . .
H46A H 0.2222 0.3051 0.2493 0.023 Uiso 1 1 calc R . .
H46B H 0.1485 0.4157 0.2579 0.023 Uiso 1 1 calc R . .
N47 N 0.20310(9) 0.42166(12) 0.17974(6) 0.0167(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 O31 116.26(6) . . ?
N1 Zn1 N47 131.15(6) . . ?
O31 Zn1 N47 98.45(5) . . ?
N1 Zn1 O11 115.37(6) . . ?
O31 Zn1 O11 107.52(5) . . ?
N47 Zn1 O11 82.13(5) . . ?
Si1 N1 Si2 125.64(9) . . ?
Si1 N1 Zn1 120.28(8) . . ?
Si2 N1 Zn1 114.03(8) . . ?
N1 Si1 C2 113.96(9) . . ?
N1 Si1 C3 113.31(9) . . ?
C2 Si1 C3 109.37(10) . . ?
N1 Si1 HSI1 108.9(9) . . ?
C2 Si1 HSI1 104.9(9) . . ?
C3 Si1 HSI1 105.8(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 Si2 C5 110.56(9) . . ?
N1 Si2 C4 113.28(9) . . ?
C5 Si2 C4 109.07(11) . . ?
N1 Si2 HSI2 111.8(9) . . ?
C5 Si2 HSI2 107.0(9) . . ?
C4 Si2 HSI2 104.8(9) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 O11 C25 115.32(13) . . ?
C12 O11 Zn1 130.82(11) . . ?
C25 O11 Zn1 110.84(9) . . ?
O11 C12 C13 115.52(16) . . ?
O11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
O11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
O14 C13 C12 110.26(15) . . ?
O14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
O14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 O14 C15 113.97(15) . . ?
O14 C15 C16 111.68(17) . . ?
O14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
O14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O17 C16 C15 109.32(17) . . ?
O17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C16 O17 C18 113.49(15) . . ?
O17 C18 C19 108.03(15) . . ?
O17 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O17 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O20 C19 C18 109.12(15) . . ?
O20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
O20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 O20 C19 111.73(13) . . ?
O20 C21 C22 111.31(14) . . ?
O20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
N47 C22 C21 117.59(14) . . ?
N47 C22 H22A 107.9 . . ?
C21 C22 H22A 107.9 . . ?
N47 C22 H22B 107.9 . . ?
C21 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
N47 C24 C25 113.22(13) . . ?
N47 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N47 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O11 C25 C24 106.76(13) . . ?
O11 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
O11 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C32 O31 Zn1 121.93(10) . . ?
O31 C32 C45 120.43(15) . . ?
O31 C32 C33 120.76(15) . . ?
C45 C32 C33 118.78(15) . . ?
C38 C33 C32 117.89(15) . . ?
C38 C33 C34 121.14(15) . . ?
C32 C33 C34 120.96(15) . . ?
C35 C34 C36 109.24(16) . . ?
C35 C34 C33 109.32(15) . . ?
C36 C34 C33 111.18(14) . . ?
C35 C34 C37 108.03(18) . . ?
C36 C34 C37 106.67(16) . . ?
C33 C34 C37 112.30(15) . . ?
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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C39 124.23(16) . . ?
C33 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C44 C39 C38 116.66(15) . . ?
C44 C39 C40 123.69(15) . . ?
C38 C39 C40 119.65(15) . . ?
C43 C40 C41 107.69(18) . . ?
C43 C40 C42 109.05(17) . . ?
C41 C40 C42 109.46(17) . . ?
C43 C40 C39 111.67(15) . . ?
C41 C40 C39 109.54(15) . . ?
C42 C40 C39 109.39(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C45 121.65(16) . . ?
C39 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C32 120.78(15) . . ?
C44 C45 C46 119.09(15) . . ?
C32 C45 C46 119.93(15) . . ?
C45 C46 N47 115.82(13) . . ?
C45 C46 H46A 108.3 . . ?
N47 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
N47 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C24 N47 C22 112.80(13) . . ?
C24 N47 C46 109.58(12) . . ?
C22 N47 C46 105.69(12) . . ?
C24 N47 Zn1 107.84(10) . . ?
C22 N47 Zn1 115.95(10) . . ?
C46 N47 Zn1 104.53(9) . . ?
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 1.9114(14) . ?
Zn1 O31 1.9117(11) . ?
Zn1 N47 2.0998(13) . ?
Zn1 O11 2.1169(12) . ?
N1 Si1 1.7011(15) . ?
N1 Si2 1.7049(15) . ?
Si1 C2 1.876(2) . ?
Si1 C3 1.878(2) . ?
Si1 HSI1 1.43(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
Si2 C5 1.867(2) . ?
Si2 C4 1.869(2) . ?
Si2 HSI2 1.43(2) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
O11 C12 1.438(2) . ?
O11 C25 1.451(2) . ?
C12 C13 1.502(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O14 1.423(2) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O14 C15 1.432(2) . ?
C15 C16 1.503(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 O17 1.413(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
O17 C18 1.427(2) . ?
C18 C19 1.502(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 O20 1.425(2) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
O20 C21 1.422(2) . ?
C21 C22 1.508(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 N47 1.499(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C24 N47 1.496(2) . ?
C24 C25 1.512(2) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
O31 C32 1.334(2) . ?
C32 C45 1.406(2) . ?
C32 C33 1.423(2) . ?
C33 C38 1.394(2) . ?
C33 C34 1.535(2) . ?
C34 C35 1.531(3) . ?
C34 C36 1.532(2) . ?
C34 C37 1.544(3) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.400(2) . ?
C38 H38 0.95 . ?
C39 C44 1.388(2) . ?
C39 C40 1.541(2) . ?
C40 C43 1.522(3) . ?
C40 C41 1.529(3) . ?
C40 C42 1.534(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.401(2) . ?
C44 H44 0.95 . ?
C45 C46 1.511(2) . ?
C46 N47 1.512(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
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
O31 Zn1 N1 Si1 154.19(8) . . . . ?
N47 Zn1 N1 Si1 -75.38(12) . . . . ?
O11 Zn1 N1 Si1 26.92(11) . . . . ?
O31 Zn1 N1 Si2 -28.29(11) . . . . ?
N47 Zn1 N1 Si2 102.14(9) . . . . ?
O11 Zn1 N1 Si2 -155.56(7) . . . . ?
Si2 N1 Si1 C2 -46.71(14) . . . . ?
Zn1 N1 Si1 C2 130.51(11) . . . . ?
Si2 N1 Si1 C3 79.22(14) . . . . ?
Zn1 N1 Si1 C3 -103.57(11) . . . . ?
Si1 N1 Si2 C5 108.90(12) . . . . ?
Zn1 N1 Si2 C5 -68.46(11) . . . . ?
Si1 N1 Si2 C4 -13.86(16) . . . . ?
Zn1 N1 Si2 C4 168.77(11) . . . . ?
N1 Zn1 O11 C12 45.21(16) . . . . ?
O31 Zn1 O11 C12 -86.33(15) . . . . ?
N47 Zn1 O11 C12 177.25(15) . . . . ?
N1 Zn1 O11 C25 -113.79(11) . . . . ?
O31 Zn1 O11 C25 114.66(10) . . . . ?
N47 Zn1 O11 C25 18.24(10) . . . . ?
C25 O11 C12 C13 54.4(2) . . . . ?
Zn1 O11 C12 C13 -103.86(17) . . . . ?
O11 C12 C13 O14 -84.20(19) . . . . ?
C12 C13 O14 C15 168.90(16) . . . . ?
C13 O14 C15 C16 -104.6(2) . . . . ?
O14 C15 C16 O17 63.0(2) . . . . ?
C15 C16 O17 C18 178.10(16) . . . . ?
C16 O17 C18 C19 168.00(16) . . . . ?
O17 C18 C19 O20 -72.88(19) . . . . ?
C18 C19 O20 C21 160.50(15) . . . . ?
C19 O20 C21 C22 176.22(14) . . . . ?
O20 C21 C22 N47 74.30(19) . . . . ?
C12 O11 C25 C24 157.77(14) . . . . ?
Zn1 O11 C25 C24 -39.69(15) . . . . ?
N47 C24 C25 O11 49.11(18) . . . . ?
N1 Zn1 O31 C32 173.92(12) . . . . ?
N47 Zn1 O31 C32 29.33(13) . . . . ?
O11 Zn1 O31 C32 -55.02(13) . . . . ?
Zn1 O31 C32 C45 -40.2(2) . . . . ?
Zn1 O31 C32 C33 141.52(13) . . . . ?
O31 C32 C33 C38 177.99(15) . . . . ?
C45 C32 C33 C38 -0.3(2) . . . . ?
O31 C32 C33 C34 -3.2(2) . . . . ?
C45 C32 C33 C34 178.50(15) . . . . ?
C38 C33 C34 C35 119.12(19) . . . . ?
C32 C33 C34 C35 -59.7(2) . . . . ?
C38 C33 C34 C36 -120.20(18) . . . . ?
C32 C33 C34 C36 61.0(2) . . . . ?
C38 C33 C34 C37 -0.8(2) . . . . ?
C32 C33 C34 C37 -179.56(17) . . . . ?
C32 C33 C38 C39 0.9(3) . . . . ?
C34 C33 C38 C39 -177.98(16) . . . . ?
C33 C38 C39 C44 -0.5(3) . . . . ?
C33 C38 C39 C40 -179.98(16) . . . . ?
C44 C39 C40 C43 -0.2(3) . . . . ?
C38 C39 C40 C43 179.23(17) . . . . ?
C44 C39 C40 C41 -119.4(2) . . . . ?
C38 C39 C40 C41 60.0(2) . . . . ?
C44 C39 C40 C42 120.65(19) . . . . ?
C38 C39 C40 C42 -60.0(2) . . . . ?
C38 C39 C44 C45 -0.3(2) . . . . ?
C40 C39 C44 C45 179.12(16) . . . . ?
C39 C44 C45 C32 0.8(3) . . . . ?
C39 C44 C45 C46 -174.12(15) . . . . ?
O31 C32 C45 C44 -178.77(15) . . . . ?
C33 C32 C45 C44 -0.4(2) . . . . ?
O31 C32 C45 C46 -3.9(2) . . . . ?
C33 C32 C45 C46 174.40(15) . . . . ?
C44 C45 C46 N47 -122.43(16) . . . . ?
C32 C45 C46 N47 62.6(2) . . . . ?
C25 C24 N47 C22 95.94(16) . . . . ?
C25 C24 N47 C46 -146.62(14) . . . . ?
C25 C24 N47 Zn1 -33.40(15) . . . . ?
C21 C22 N47 C24 -74.80(19) . . . . ?
C21 C22 N47 C46 165.48(15) . . . . ?
C21 C22 N47 Zn1 50.24(18) . . . . ?
C45 C46 N47 C24 55.92(17) . . . . ?
C45 C46 N47 C22 177.73(14) . . . . ?
C45 C46 N47 Zn1 -59.43(15) . . . . ?
N1 Zn1 N47 C24 125.12(10) . . . . ?
O31 Zn1 N47 C24 -98.52(10) . . . . ?
O11 Zn1 N47 C24 8.14(10) . . . . ?
N1 Zn1 N47 C22 -2.42(14) . . . . ?
O31 Zn1 N47 C22 133.94(11) . . . . ?
O11 Zn1 N47 C22 -119.39(11) . . . . ?
N1 Zn1 N47 C46 -118.32(10) . . . . ?
O31 Zn1 N47 C46 18.04(10) . . . . ?
O11 Zn1 N47 C46 124.71(10) . . . . ?
