#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:27:45 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560087.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_1560087
loop_
_publ_author_name
'Payne, Jack'
'McKeown, Paul'
'Driscoll, Oliver'
'Kociok-Köhn, Gabriele'
'Emanuelsson, Emma A. C.'
'Jones, Matthew D.'
_publ_section_title
;
 Make or break: Mg(ii)- and Zn(ii)-catalen complexes for PLA production
 and recycling of commodity polyesters
;
_journal_issue                   8
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1086
_journal_page_last               1096
_journal_paper_doi               10.1039/D0PY01519A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C62 H92 N4 O4 Zn2, 3(C7 H8)'
_chemical_formula_sum            'C83 H116 N4 O4 Zn2'
_chemical_formula_weight         1364.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.426(2)
_cell_angle_beta                 105.508(2)
_cell_angle_gamma                99.504(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5822(2)
_cell_length_b                   13.6635(3)
_cell_length_c                   15.4413(3)
_cell_measurement_reflns_used    16460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0390
_cell_measurement_theta_min      3.6230
_cell_volume                     1882.26(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         3.360
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+1.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7005
_reflns_number_total             8588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py01519a2.cif
_cod_data_source_block           Zn(1)2
_cod_depositor_comments
'Adding full bibliography for 1560087--1560093.cif.'
_cod_database_code               1560087
_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.
;
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.895
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.42523(2) 0.41681(2) 0.52810(2) 0.01816(7) Uani 1 1 d . . . . .
O1 O 0.52203(12) 0.43077(9) 0.42446(8) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.24337(16) 0.43928(12) 0.41266(10) 0.0187(3) Uani 1 1 d D . . . .
H1 H 0.254(2) 0.4992(12) 0.4104(15) 0.025(6) Uiso 1 1 d D . . . .
C1 C 0.42034(19) 0.38672(13) 0.34165(12) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.57059(13) 0.36913(9) 0.61786(9) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.25299(16) 0.31802(11) 0.53883(10) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.45925(19) 0.34256(13) 0.26601(12) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.3439(2) 0.29347(14) 0.18660(12) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.369358 0.263436 0.135069 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1942(2) 0.28611(14) 0.17876(12) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.15892(19) 0.33346(14) 0.25389(12) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.057991 0.331236 0.250616 0.025 Uiso 1 1 calc R U . . .
C6 C 0.26953(19) 0.38370(13) 0.33322(12) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.62211(19) 0.34595(14) 0.26975(12) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.6881(2) 0.28460(15) 0.34015(14) 0.0284(4) Uani 1 1 d . . . . .
H8A H 0.687981 0.316497 0.401259 0.043 Uiso 1 1 calc R U . . .
H8B H 0.790021 0.282786 0.340498 0.043 Uiso 1 1 calc R U . . .
H8C H 0.628259 0.215365 0.323603 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7100(2) 0.45586(15) 0.29615(14) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.659795 0.495750 0.254806 0.041 Uiso 1 1 calc R U . . .
H9B H 0.810134 0.457668 0.291062 0.041 Uiso 1 1 calc R U . . .
H9C H 0.716264 0.484417 0.359448 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6378(2) 0.29981(18) 0.17715(14) 0.0344(5) Uani 1 1 d . . . . .
H10A H 0.743102 0.305800 0.182112 0.052 Uiso 1 1 calc R U . . .
H10B H 0.592744 0.335958 0.130361 0.052 Uiso 1 1 calc R U . . .
H10C H 0.587561 0.228165 0.159733 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0701(2) 0.23114(15) 0.09092(13) 0.0270(4) Uani 1 1 d . . . . .
C12 C -0.0321(3) 0.14611(18) 0.11319(15) 0.0405(5) Uani 1 1 d . . . . .
H12A H 0.024096 0.095920 0.134338 0.061 Uiso 1 1 calc R U . . .
H12B H -0.114448 0.113506 0.058003 0.061 Uiso 1 1 calc R U . . .
H12C H -0.071271 0.174524 0.161471 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0201(2) 0.30701(18) 0.05389(14) 0.0342(5) Uani 1 1 d . . . . .
H13A H -0.063367 0.335249 0.100129 0.051 Uiso 1 1 calc R U . . .
H13B H -0.099640 0.272411 -0.002110 0.051 Uiso 1 1 calc R U . . .
H13C H 0.044937 0.361823 0.039985 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1307(2) 0.18490(18) 0.01594(14) 0.0372(5) Uani 1 1 d . . . . .
H14A H 0.048072 0.150917 -0.038659 0.056 Uiso 1 1 calc R U . . .
H14B H 0.187777 0.135582 0.038224 0.056 Uiso 1 1 calc R U . . .
H14C H 0.195141 0.238601 0.000263 0.056 Uiso 1 1 calc R U . . .
C15 C 0.10513(19) 0.40487(15) 0.43385(13) 0.0233(4) Uani 1 1 d . . . . .
H15A H 0.019674 0.393648 0.377987 0.028 Uiso 1 1 calc R U . . .
H15B H 0.092585 0.457349 0.480959 0.028 Uiso 1 1 calc R U . . .
C16 C 0.11008(19) 0.30672(15) 0.46908(13) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.028176 0.291048 0.496017 0.029 Uiso 1 1 calc R U . . .
H16B H 0.097778 0.250185 0.417710 0.029 Uiso 1 1 calc R U . . .
C17 C 0.26533(19) 0.26413(14) 0.60026(12) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.175592 0.224429 0.602532 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3989(2) 0.25625(14) 0.66657(12) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.3787(2) 0.18858(15) 0.72542(13) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.280704 0.160976 0.724932 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4948(2) 0.16133(14) 0.78303(13) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.6371(2) 0.20209(14) 0.77870(13) 0.0249(4) Uani 1 1 d . . . . .
H21 H 0.718866 0.182253 0.816680 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6670(2) 0.26875(14) 0.72344(12) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.5450(2) 0.30154(13) 0.66693(12) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.8267(2) 0.30854(15) 0.72379(13) 0.0252(4) Uani 1 1 d . . . . .
C25 C 0.9383(2) 0.25462(18) 0.77850(15) 0.0358(5) Uani 1 1 d . . . . .
H25A H 0.907957 0.181527 0.753853 0.054 Uiso 1 1 calc R U . . .
H25B H 0.941030 0.267980 0.843111 0.054 Uiso 1 1 calc R U . . .
H25C H 1.037020 0.279954 0.773443 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8745(2) 0.42198(16) 0.76801(15) 0.0314(5) Uani 1 1 d . . . . .
H26A H 0.969969 0.450065 0.759851 0.047 Uiso 1 1 calc R U . . .
H26B H 0.884220 0.430658 0.833644 0.047 Uiso 1 1 calc R U . . .
H26C H 0.799610 0.457492 0.738702 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8394(2) 0.29167(18) 0.62555(14) 0.0348(5) Uani 1 1 d . . . . .
H27A H 0.815867 0.218871 0.599807 0.052 Uiso 1 1 calc R U . . .
H27B H 0.940689 0.320947 0.626990 0.052 Uiso 1 1 calc R U . . .
H27C H 0.769648 0.324460 0.587380 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4778(2) 0.09086(16) 0.85022(14) 0.0330(5) Uani 1 1 d . . . . .
C29 C 0.3154(3) 0.0409(2) 0.83426(17) 0.0523(7) Uani 1 1 d . . . . .
H29A H 0.309156 -0.002915 0.878600 0.078 Uiso 1 1 calc R U . . .
H29B H 0.274222 0.000198 0.771851 0.078 Uiso 1 1 calc R U . . .
H29C H 0.258809 0.093332 0.842102 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5368(3) 0.15367(19) 0.94833(15) 0.0426(6) Uani 1 1 d . . . . .
H30A H 0.641219 0.186236 0.960946 0.064 Uiso 1 1 calc R U . . .
H30B H 0.527853 0.109259 0.991853 0.064 Uiso 1 1 calc R U . . .
H30C H 0.479005 0.205664 0.954888 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5649(4) 0.00766(19) 0.8405(2) 0.0557(7) Uani 1 1 d . . . . .
H31A H 0.549424 -0.038427 0.881662 0.084 Uiso 1 1 calc R U . . .
H31B H 0.670680 0.038387 0.856487 0.084 Uiso 1 1 calc R U . . .
H31C H 0.530226 -0.030262 0.776953 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2484(3) 0.00698(17) 0.48732(16) 0.0379(5) Uani 1 1 d . . . . .
C33 C 0.3766(3) 0.07576(18) 0.49400(17) 0.0411(5) Uani 1 1 d . . . . .
H33 H 0.460798 0.086030 0.546241 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3832(3) 0.12951(19) 0.4254(2) 0.0488(6) Uani 1 1 d . . . . .
H34 H 0.471135 0.177352 0.431711 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2645(3) 0.11455(19) 0.3487(2) 0.0511(7) Uani 1 1 d . . . . .
H35 H 0.270494 0.150371 0.301040 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1363(3) 0.0470(2) 0.34125(19) 0.0516(7) Uani 1 1 d . . . . .
H36 H 0.052859 0.036996 0.288626 0.062 Uiso 1 1 calc R U . . .
C37 C 0.1282(3) -0.00636(19) 0.40996(18) 0.0459(6) Uani 1 1 d . . . . .
H37 H 0.038950 -0.052746 0.403965 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2410(4) -0.0522(2) 0.56150(18) 0.0544(7) Uani 1 1 d . . . . .
H38A H 0.263973 -0.118412 0.544977 0.082 Uiso 1 1 calc R U . . .
H38B H 0.141038 -0.061750 0.568186 0.082 Uiso 1 1 calc R U . . .
H38C H 0.313112 -0.014945 0.619615 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4446(7) 0.5156(4) 0.0248(4) 0.0622(17) Uani 0.5 1 d G . P A -1
C42 C 0.4218(6) 0.4444(4) -0.0546(4) 0.066(3) Uani 0.5 1 d G . P A -1
H42 H 0.323925 0.410251 -0.089993 0.080 Uiso 0.5 1 calc R U P A -1
C43 C 0.5422(8) 0.4233(4) -0.0822(4) 0.086(3) Uani 0.5 1 d G . P A -1
H43 H 0.526585 0.374741 -0.136460 0.103 Uiso 0.5 1 calc R U P A -1
C44 C 0.6853(7) 0.4734(6) -0.0304(5) 0.122(8) Uani 0.5 1 d G . P A -1
H44 H 0.767603 0.458950 -0.049294 0.146 Uiso 0.5 1 calc R U P A -1
C45 C 0.7081(6) 0.5445(5) 0.0490(4) 0.087(3) Uani 0.5 1 d G . P A -1
H45 H 0.805963 0.578669 0.084342 0.105 Uiso 0.5 1 calc R U P A -1
C46 C 0.5877(8) 0.5656(3) 0.0766(3) 0.095(5) Uani 0.5 1 d G . P A -1
H46 H 0.603305 0.614181 0.130811 0.114 Uiso 0.5 1 calc R U P A -1
C47 C 0.3234(15) 0.5370(11) 0.0499(16) 0.182(12) Uani 0.5 1 d . . P A -1
H47A H 0.343553 0.608983 0.077878 0.273 Uiso 0.5 1 calc R U P A -1
H47B H 0.304254 0.496009 0.094208 0.273 Uiso 0.5 1 calc R U P A -1
H47C H 0.236456 0.521102 -0.004526 0.273 Uiso 0.5 1 calc R U P A -1
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O2 Zn1 N2 93.16(6) . . ?
O2 Zn1 O1 102.73(5) . 2_666 ?
N2 Zn1 O1 126.75(5) . 2_666 ?
O2 Zn1 O1 103.35(5) . . ?
N2 Zn1 O1 133.43(5) . . ?
O1 Zn1 O1 91.89(5) 2_666 . ?
O2 Zn1 N1 168.78(6) . . ?
N2 Zn1 N1 79.85(6) . . ?
O1 Zn1 N1 88.49(5) 2_666 . ?
O1 Zn1 N1 75.96(5) . . ?
O2 Zn1 Zn1 108.93(4) . 2_666 ?
N2 Zn1 Zn1 157.68(5) . 2_666 ?
O1 Zn1 Zn1 46.46(3) 2_666 2_666 ?
O1 Zn1 Zn1 45.43(3) . 2_666 ?
N1 Zn1 Zn1 78.77(4) . 2_666 ?
C1 O1 Zn1 122.20(10) . 2_666 ?
C1 O1 Zn1 109.56(10) . . ?
Zn1 O1 Zn1 88.11(5) 2_666 . ?
C6 N1 C15 118.90(15) . . ?
C6 N1 Zn1 102.32(10) . . ?
C15 N1 Zn1 105.87(11) . . ?
C6 N1 H1 109.5(15) . . ?
C15 N1 H1 110.0(15) . . ?
Zn1 N1 H1 109.6(15) . . ?
O1 C1 C2 122.93(15) . . ?
O1 C1 C6 117.99(15) . . ?
C2 C1 C6 119.06(15) . . ?
C23 O2 Zn1 127.69(11) . . ?
C17 N2 C16 120.38(15) . . ?
C17 N2 Zn1 123.04(12) . . ?
C16 N2 Zn1 116.53(12) . . ?
C3 C2 C1 117.56(16) . . ?
C3 C2 C7 120.76(16) . . ?
C1 C2 C7 121.68(15) . . ?
C4 C3 C2 123.90(17) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 117.30(16) . . ?
C3 C4 C11 122.71(16) . . ?
C5 C4 C11 119.97(16) . . ?
C6 C5 C4 120.60(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.48(16) . . ?
C5 C6 N1 124.27(15) . . ?
C1 C6 N1 114.23(15) . . ?
C10 C7 C9 107.21(16) . . ?
C10 C7 C8 107.86(16) . . ?
C9 C7 C8 110.55(15) . . ?
C10 C7 C2 112.27(15) . . ?
C9 C7 C2 110.22(15) . . ?
C8 C7 C2 108.70(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.52(18) . . ?
C14 C11 C13 108.38(17) . . ?
C12 C11 C13 109.19(17) . . ?
C14 C11 C4 112.25(16) . . ?
C12 C11 C4 109.40(16) . . ?
C13 C11 C4 109.05(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.51(14) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C15 109.15(15) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 127.83(17) . . ?
N2 C17 H17 116.1 . . ?
C18 C17 H17 116.1 . . ?
C19 C18 C23 120.45(17) . . ?
C19 C18 C17 115.24(16) . . ?
C23 C18 C17 123.79(17) . . ?
C20 C19 C18 122.54(18) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 116.20(17) . . ?
C19 C20 C28 124.14(18) . . ?
C21 C20 C28 119.65(18) . . ?
C22 C21 C20 125.06(18) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C21 C22 C23 118.36(17) . . ?
C21 C22 C24 120.86(16) . . ?
C23 C22 C24 120.77(16) . . ?
O2 C23 C18 123.02(16) . . ?
O2 C23 C22 119.81(16) . . ?
C18 C23 C22 117.16(16) . . ?
C25 C24 C22 112.86(16) . . ?
C25 C24 C26 107.51(17) . . ?
C22 C24 C26 109.22(16) . . ?
C25 C24 C27 106.09(16) . . ?
C22 C24 C27 110.82(16) . . ?
C26 C24 C27 110.25(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.6(2) . . ?
C31 C28 C30 109.6(2) . . ?
C29 C28 C30 107.46(19) . . ?
C31 C28 C20 110.37(18) . . ?
C29 C28 C20 111.94(18) . . ?
C30 C28 C20 108.78(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118.0(2) . . ?
C37 C32 C38 121.1(2) . . ?
C33 C32 C38 120.9(2) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C41 C42 119.1(10) . . ?
C47 C41 C46 120.9(10) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 O2 1.9539(12) . ?
Zn1 N2 2.0124(15) . ?
Zn1 O1 2.0338(12) 2_666 ?
Zn1 O1 2.0695(12) . ?
Zn1 N1 2.2326(15) . ?
Zn1 Zn1 2.8534(4) 2_666 ?
O1 C1 1.364(2) . ?
N1 C6 1.449(2) . ?
N1 C15 1.468(2) . ?
N1 H1 0.815(15) . ?
C1 C2 1.403(2) . ?
C1 C6 1.409(2) . ?
O2 C23 1.310(2) . ?
N2 C17 1.276(2) . ?
N2 C16 1.467(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.539(2) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C11 1.537(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C7 C10 1.532(3) . ?
C7 C9 1.533(3) . ?
C7 C8 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.531(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.441(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(3) . ?
C18 C23 1.432(3) . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C28 1.537(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.439(3) . ?
C22 C24 1.536(3) . ?
C24 C25 1.536(3) . ?
C24 C26 1.538(3) . ?
C24 C27 1.541(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.530(3) . ?
C28 C29 1.531(3) . ?
C28 C30 1.534(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.385(3) . ?
C32 C33 1.388(3) . ?
C32 C38 1.506(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C47 1.379(10) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.815(15) 2.423(18) 3.086(2) 139.2(19) 2_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 109.27(16) 2_666 . . . ?
Zn1 O1 C1 C2 -150.21(14) . . . . ?
Zn1 O1 C1 C6 -72.33(18) 2_666 . . . ?
Zn1 O1 C1 C6 28.19(18) . . . . ?
O1 C1 C2 C3 175.64(16) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
O1 C1 C2 C7 -3.4(3) . . . . ?
C6 C1 C2 C7 178.20(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C7 C2 C3 C4 179.01(17) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C11 -179.59(18) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C11 C4 C5 C6 -179.64(17) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 N1 176.68(17) . . . . ?
O1 C1 C6 C5 -174.87(16) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
O1 C1 C6 N1 6.8(2) . . . . ?
C2 C1 C6 N1 -174.78(15) . . . . ?
C15 N1 C6 C5 31.4(3) . . . . ?
Zn1 N1 C6 C5 147.57(15) . . . . ?
C15 N1 C6 C1 -150.23(16) . . . . ?
Zn1 N1 C6 C1 -34.11(16) . . . . ?
C3 C2 C7 C10 5.2(2) . . . . ?
C1 C2 C7 C10 -175.79(17) . . . . ?
C3 C2 C7 C9 124.62(18) . . . . ?
C1 C2 C7 C9 -56.3(2) . . . . ?
C3 C2 C7 C8 -114.06(19) . . . . ?
C1 C2 C7 C8 65.0(2) . . . . ?
C3 C4 C11 C14 1.2(3) . . . . ?
C5 C4 C11 C14 179.45(18) . . . . ?
C3 C4 C11 C12 121.7(2) . . . . ?
C5 C4 C11 C12 -60.0(2) . . . . ?
C3 C4 C11 C13 -118.9(2) . . . . ?
C5 C4 C11 C13 59.3(2) . . . . ?
C6 N1 C15 C16 71.4(2) . . . . ?
Zn1 N1 C15 C16 -42.78(16) . . . . ?
C17 N2 C16 C15 154.93(16) . . . . ?
Zn1 N2 C16 C15 -27.63(18) . . . . ?
N1 C15 C16 N2 47.25(19) . . . . ?
C16 N2 C17 C18 171.91(17) . . . . ?
Zn1 N2 C17 C18 -5.4(3) . . . . ?
N2 C17 C18 C19 -178.87(18) . . . . ?
N2 C17 C18 C23 -7.1(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C17 C18 C19 C20 170.42(18) . . . . ?
C18 C19 C20 C21 -1.9(3) . . . . ?
C18 C19 C20 C28 177.91(18) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C28 C20 C21 C22 -177.78(18) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C21 C22 C24 -179.84(18) . . . . ?
Zn1 O2 C23 C18 -5.0(2) . . . . ?
Zn1 O2 C23 C22 174.04(12) . . . . ?
C19 C18 C23 O2 -175.91(17) . . . . ?
C17 C18 C23 O2 12.8(3) . . . . ?
C19 C18 C23 C22 5.0(3) . . . . ?
C17 C18 C23 C22 -166.33(17) . . . . ?
C21 C22 C23 O2 176.06(16) . . . . ?
C24 C22 C23 O2 -2.7(3) . . . . ?
C21 C22 C23 C18 -4.8(2) . . . . ?
C24 C22 C23 C18 176.42(16) . . . . ?
C21 C22 C24 C25 8.7(3) . . . . ?
C23 C22 C24 C25 -172.58(17) . . . . ?
C21 C22 C24 C26 -110.84(19) . . . . ?
C23 C22 C24 C26 67.9(2) . . . . ?
C21 C22 C24 C27 127.51(19) . . . . ?
C23 C22 C24 C27 -53.7(2) . . . . ?
C19 C20 C28 C31 130.5(2) . . . . ?
C21 C20 C28 C31 -49.7(3) . . . . ?
C19 C20 C28 C29 9.4(3) . . . . ?
C21 C20 C28 C29 -170.8(2) . . . . ?
C19 C20 C28 C30 -109.2(2) . . . . ?
C21 C20 C28 C30 70.7(3) . . . . ?
C37 C32 C33 C34 0.3(3) . . . . ?
C38 C32 C33 C34 179.6(2) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 1.7(4) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 0.3(4) . . . . ?
C38 C32 C37 C36 -179.0(2) . . . . ?
C47 C41 C42 C43 178.6(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C47 C41 C46 C45 -178.6(10) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
