#------------------------------------------------------------------------------
#$Date: 2026-02-13 03:22:29 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304397 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/65/1576549.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_1576549
loop_
_publ_author_name
'Ray, Ranay Kumar'
'Kumari, Manoj'
'Mondal, Kartik Chandra'
'Chakraborty, Debashis'
_publ_section_title
;
 Chiral proline-derived Zn(ii) complexes as catalysts for ring-opening
 polymerization and ring-opening copolymerization reactions
;
_journal_name_full               'Polymer Chemistry'
_journal_paper_doi               10.1039/D5PY01089F
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H62 N2 O6 Zn2, C7 H8'
_chemical_formula_sum            'C55 H70 N2 O6 Zn2'
_chemical_formula_weight         985.87
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-13 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.6080(4)
_cell_length_b                   11.6080(4)
_cell_length_c                   33.2403(16)
_cell_measurement_reflns_used    9350
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.343
_cell_measurement_theta_min      2.3676
_cell_measurement_wavelength     0.71073
_cell_volume                     3878.9(3)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2.Release'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            89516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.065(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12794
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0534
_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)+(0.0138P)²+5.9551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                12214
_reflns_number_total             12794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py01089f2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576549
_shelx_shelxl_version_number     2019/3
_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   0.837
_shelx_estimated_absorpt_t_max   0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.77388(6) 0.93566(7) 0.46520(2) 0.03045(15) Uani 1 1 d . U . . .
Zn2 Zn 0.55911(6) 0.82830(7) 0.52825(2) 0.03039(15) Uani 1 1 d . U . . .
C1 C 0.4119(6) 0.8695(6) 0.44664(18) 0.0298(11) Uani 1 1 d . . . . .
C2 C 0.5005(7) 1.0033(6) 0.4378(2) 0.0392(14) Uani 1 1 d . . . . .
H2 H 0.589611 1.030159 0.430506 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4601(7) 1.0968(7) 0.4396(2) 0.0466(16) Uani 1 1 d . . . . .
H3 H 0.521703 1.187290 0.433693 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3309(7) 1.0596(7) 0.4498(2) 0.0425(16) Uani 1 1 d . . . . .
H4 H 0.303417 1.124094 0.450602 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2418(8) 0.9282(8) 0.4588(2) 0.0473(17) Uani 1 1 d . . . . .
H5 H 0.152503 0.901974 0.465623 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2834(6) 0.8337(6) 0.45784(19) 0.0335(12) Uani 1 1 d . . . . .
H6 H 0.222697 0.744040 0.464968 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4664(5) 0.7718(5) 0.44415(17) 0.0273(11) Uani 1 1 d . . . . .
C8 C 0.5059(6) 0.7665(6) 0.40025(17) 0.0311(11) Uani 1 1 d . . . . .
C9 C 0.4377(7) 0.7812(7) 0.3678(2) 0.0419(15) Uani 1 1 d . . . . .
H9 H 0.368244 0.800276 0.372502 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4714(10) 0.7678(8) 0.3287(2) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.425042 0.778607 0.306790 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5710(9) 0.7390(8) 0.3212(2) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.591610 0.727826 0.294369 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6404(8) 0.7266(7) 0.3528(2) 0.0495(17) Uani 1 1 d . . . . .
H12 H 0.711132 0.709675 0.347796 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6069(6) 0.7388(6) 0.39238(18) 0.0352(12) Uani 1 1 d . . . . .
H13 H 0.653894 0.728043 0.414103 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3595(6) 0.6306(6) 0.45917(19) 0.0313(12) Uani 1 1 d . . . . .
H14 H 0.321800 0.641681 0.484975 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2427(6) 0.5479(6) 0.4303(2) 0.0373(13) Uani 1 1 d . . . . .
H15A H 0.159505 0.492607 0.445525 0.045 Uiso 1 1 calc R U . . .
H15B H 0.228865 0.606458 0.411702 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2845(7) 0.4608(6) 0.4073(2) 0.0399(15) Uani 1 1 d . . . . .
H16A H 0.206316 0.381295 0.396003 0.048 Uiso 1 1 calc R U . . .
H16B H 0.346852 0.511109 0.385263 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3525(6) 0.4221(6) 0.4395(2) 0.0360(13) Uani 1 1 d . . . . .
H17A H 0.287302 0.340785 0.453966 0.043 Uiso 1 1 calc R U . . .
H17B H 0.421960 0.406868 0.427601 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4546(5) 0.5297(6) 0.50374(17) 0.0284(11) Uani 1 1 d . . . . .
C19 C 0.4916(6) 0.3785(7) 0.5479(2) 0.0337(13) Uani 1 1 d . . . . .
C20 C 0.4042(7) 0.3813(8) 0.5816(2) 0.0432(15) Uani 1 1 d . . . . .
H20A H 0.419659 0.344220 0.606185 0.065 Uiso 1 1 calc R U . . .
H20B H 0.310459 0.328142 0.573839 0.065 Uiso 1 1 calc R U . . .
H20C H 0.426228 0.473317 0.586600 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4642(7) 0.2392(6) 0.5404(2) 0.0423(15) Uani 1 1 d . . . . .
H21A H 0.486657 0.205877 0.564477 0.063 Uiso 1 1 calc R U . . .
H21B H 0.518375 0.239558 0.517710 0.063 Uiso 1 1 calc R U . . .
H21C H 0.369786 0.181507 0.534029 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6386(6) 0.4726(6) 0.5555(2) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.663680 0.451390 0.581440 0.055 Uiso 1 1 calc R U . . .
H22B H 0.656248 0.564472 0.555960 0.055 Uiso 1 1 calc R U . . .
H22C H 0.690867 0.462801 0.534009 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8666(5) 0.9721(5) 0.54945(18) 0.0284(11) Uani 1 1 d . . . . .
C24 C 0.9206(6) 1.1238(5) 0.54681(18) 0.0295(11) Uani 1 1 d . . . . .
C25 C 0.8327(7) 1.1696(6) 0.5558(2) 0.0400(14) Uani 1 1 d . . . . .
H25 H 0.743587 1.107689 0.563157 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8734(7) 1.3038(7) 0.5542(2) 0.0465(16) Uani 1 1 d . . . . .
H26 H 0.812151 1.333035 0.560261 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0016(7) 1.3945(7) 0.5440(2) 0.0433(16) Uani 1 1 d . . . . .
H27 H 1.029167 1.486512 0.543180 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0907(8) 1.3532(8) 0.5349(2) 0.0484(17) Uani 1 1 d . . . . .
H28 H 1.179922 1.416589 0.528113 0.058 Uiso 1 1 calc R U . . .
C29 C 1.0494(6) 1.2167(6) 0.53557(19) 0.0324(12) Uani 1 1 d . . . . .
H29 H 1.110209 1.187969 0.528291 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8270(6) 0.9272(6) 0.59318(18) 0.0318(11) Uani 1 1 d . . . . .
C31 C 0.8948(7) 1.0095(7) 0.6258(2) 0.0423(15) Uani 1 1 d . . . . .
H31 H 0.964328 1.097999 0.621118 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8612(10) 0.9627(9) 0.6649(2) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.907451 1.020267 0.686685 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7624(9) 0.8349(9) 0.6725(2) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.742707 0.803195 0.699429 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6918(8) 0.7526(8) 0.6409(2) 0.0481(17) Uani 1 1 d . . . . .
H34 H 0.620449 0.665219 0.645959 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7257(6) 0.7983(6) 0.60123(18) 0.0356(12) Uani 1 1 d . . . . .
H35 H 0.678819 0.740419 0.579534 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9732(6) 0.9373(6) 0.53435(18) 0.0308(12) Uani 1 1 d . . . . .
H36 H 1.010872 0.986162 0.508556 0.037 Uiso 1 1 calc R U . . .
C37 C 1.0900(6) 0.9721(6) 0.5631(2) 0.0375(13) Uani 1 1 d . . . . .
H37A H 1.173275 0.999876 0.547984 0.045 Uiso 1 1 calc R U . . .
H37B H 1.103720 1.044458 0.581741 0.045 Uiso 1 1 calc R U . . .
C38 C 1.0478(7) 0.8433(7) 0.5861(2) 0.0422(16) Uani 1 1 d . . . . .
H38A H 0.984713 0.830980 0.607917 0.051 Uiso 1 1 calc R U . . .
H38B H 1.125781 0.842212 0.597703 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9810(6) 0.7362(6) 0.5538(2) 0.0360(13) Uani 1 1 d . . . . .
H39A H 1.046845 0.721138 0.539333 0.043 Uiso 1 1 calc R U . . .
H39B H 0.911892 0.651158 0.565593 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8784(5) 0.7416(5) 0.48982(17) 0.0289(11) Uani 1 1 d . . . . .
C41 C 0.8412(6) 0.5535(6) 0.4457(2) 0.0339(13) Uani 1 1 d . . . . .
C42 C 0.9289(7) 0.6435(7) 0.41188(19) 0.0427(15) Uani 1 1 d . . . . .
H42A H 0.914555 0.590431 0.387512 0.064 Uiso 1 1 calc R U . . .
H42B H 1.022529 0.685114 0.419910 0.064 Uiso 1 1 calc R U . . .
H42C H 0.906036 0.712635 0.406508 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8687(7) 0.4417(7) 0.4533(2) 0.0420(15) Uani 1 1 d . . . . .
H43A H 0.845823 0.385622 0.429214 0.063 Uiso 1 1 calc R U . . .
H43B H 0.814897 0.388203 0.476019 0.063 Uiso 1 1 calc R U . . .
H43C H 0.963203 0.478545 0.459459 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6945(6) 0.5002(6) 0.4381(2) 0.0361(13) Uani 1 1 d . . . . .
H44A H 0.668619 0.449931 0.412865 0.054 Uiso 1 1 calc R U . . .
H44B H 0.677307 0.574531 0.436261 0.054 Uiso 1 1 calc R U . . .
H44C H 0.642686 0.441660 0.460338 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8841(9) 1.0748(8) 0.4265(3) 0.057(2) Uani 1 1 d . U . . .
H45A H 0.836236 1.053821 0.400470 0.068 Uiso 1 1 calc R U . . .
H45B H 0.894350 1.160222 0.436081 0.068 Uiso 1 1 calc R U . . .
C45' C 1.0169(11) 1.0930(11) 0.4194(4) 0.103(4) Uani 1 1 d . U . . .
H45C H 1.046368 1.127364 0.392181 0.154 Uiso 1 1 calc R U . . .
H45D H 1.013657 1.007394 0.422360 0.154 Uiso 1 1 calc R U . . .
H45E H 1.079554 1.156362 0.439068 0.154 Uiso 1 1 calc R U . . .
C46 C 0.4481(9) 0.8572(8) 0.5667(3) 0.058(2) Uani 1 1 d . U . . .
H46A H 0.495729 0.884392 0.592744 0.070 Uiso 1 1 calc R U . . .
H46B H 0.437803 0.932092 0.556935 0.070 Uiso 1 1 calc R U . . .
C46' C 0.3154(11) 0.7426(13) 0.5738(4) 0.098(4) Uani 1 1 d . U . . .
H46C H 0.283140 0.751222 0.600201 0.147 Uiso 1 1 calc R U . . .
H46D H 0.320047 0.660665 0.572922 0.147 Uiso 1 1 calc R U . . .
H46E H 0.254336 0.739468 0.552860 0.147 Uiso 1 1 calc R U . . .
N1 N 0.4119(4) 0.5394(5) 0.46675(15) 0.0274(10) Uani 1 1 d . . . . .
N2 N 0.9211(4) 0.7943(5) 0.52667(15) 0.0279(10) Uani 1 1 d . . . . .
O1 O 0.5771(4) 0.8179(4) 0.46943(12) 0.0293(9) Uani 1 1 d . . . . .
O2 O 0.7556(4) 0.9070(4) 0.52409(13) 0.0300(9) Uani 1 1 d . . . . .
O3 O 0.8448(4) 0.7926(4) 0.46297(12) 0.0312(8) Uani 1 1 d . . . . .
O4 O 0.8801(4) 0.6272(4) 0.48478(12) 0.0309(8) Uani 1 1 d . . . . .
O5 O 0.4882(4) 0.6145(4) 0.53050(12) 0.0310(8) Uani 1 1 d . . . . .
O6 O 0.4527(4) 0.4137(4) 0.50880(12) 0.0312(8) Uani 1 1 d . . . . .
C47 C 0.463(2) 1.169(2) 0.6671(7) 0.098(5) Uani 0.573(16) 1 d D U P A 1
H47 H 0.373198 1.099714 0.667848 0.117 Uiso 0.573(16) 1 calc R U P A 1
C48 C 0.498(2) 1.294(2) 0.6807(10) 0.103(5) Uani 0.573(16) 1 d D U P A 1
H48 H 0.431486 1.309237 0.691691 0.123 Uiso 0.573(16) 1 calc R U P A 1
C49 C 0.625(2) 1.396(2) 0.6789(13) 0.101(5) Uani 0.573(16) 1 d D U P A 1
H49 H 0.647363 1.481705 0.688620 0.121 Uiso 0.573(16) 1 calc R U P A 1
C50 C 0.721(2) 1.373(2) 0.6626(12) 0.095(5) Uani 0.573(16) 1 d D U P A 1
C51 C 0.691(2) 1.250(2) 0.6503(7) 0.083(4) Uani 0.573(16) 1 d D U P A 1
H51 H 0.759063 1.234756 0.640277 0.100 Uiso 0.573(16) 1 calc R U P A 1
C52 C 0.561(3) 1.145(2) 0.6523(8) 0.106(5) Uani 0.573(16) 1 d D U P A 1
H52 H 0.539361 1.058706 0.643690 0.127 Uiso 0.573(16) 1 calc R U P A 1
C53 C 0.840(2) 1.501(2) 0.6630(8) 0.104(7) Uani 0.573(16) 1 d D U P A 1
H53A H 0.910836 1.494582 0.677299 0.157 Uiso 0.573(16) 1 calc R U P A 1
H53B H 0.822712 1.565320 0.676686 0.157 Uiso 0.573(16) 1 calc R U P A 1
H53C H 0.868786 1.530289 0.635303 0.157 Uiso 0.573(16) 1 calc R U P A 1
C47' C 0.495(3) 1.252(3) 0.6760(12) 0.098(6) Uani 0.427(16) 1 d D U P A 2
H47' H 0.410720 1.233487 0.685850 0.118 Uiso 0.427(16) 1 calc R U P A 2
C48' C 0.598(3) 1.379(3) 0.6763(14) 0.085(5) Uani 0.427(16) 1 d D U P A 2
H48' H 0.583275 1.448428 0.684572 0.102 Uiso 0.427(16) 1 calc R U P A 2
C49' C 0.727(3) 1.409(3) 0.6646(13) 0.093(6) Uani 0.427(16) 1 d D U P A 2
H49' H 0.800405 1.496407 0.667249 0.112 Uiso 0.427(16) 1 calc R U P A 2
C50' C 0.743(2) 1.305(3) 0.6487(9) 0.087(5) Uani 0.427(16) 1 d D U P A 2
H50' H 0.828215 1.322420 0.639729 0.104 Uiso 0.427(16) 1 calc R U P A 2
C51' C 0.634(3) 1.178(3) 0.6463(8) 0.090(5) Uani 0.427(16) 1 d D U P A 2
H51' H 0.643129 1.109395 0.633831 0.108 Uiso 0.427(16) 1 calc R U P A 2
C52' C 0.512(3) 1.148(2) 0.6615(9) 0.089(6) Uani 0.427(16) 1 d D U P A 2
C53' C 0.398(4) 1.021(3) 0.6617(12) 0.134(12) Uani 0.427(16) 1 d D U P A 2
H53D H 0.415767 0.959242 0.646771 0.201 Uiso 0.427(16) 1 calc R U P A 2
H53E H 0.323937 1.025787 0.648832 0.201 Uiso 0.427(16) 1 calc R U P A 2
H53F H 0.373675 0.990510 0.689457 0.201 Uiso 0.427(16) 1 calc R U P A 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C45 Zn1 O2 139.4(3) . . ?
C45 Zn1 O1 131.5(3) . . ?
O2 Zn1 O1 79.93(16) . . ?
C45 Zn1 O3 105.3(3) . . ?
O2 Zn1 O3 87.44(15) . . ?
O1 Zn1 O3 102.61(17) . . ?
C45 Zn1 Zn2 149.7(3) . . ?
O2 Zn1 Zn2 40.92(11) . . ?
O1 Zn1 Zn2 40.51(12) . . ?
O3 Zn1 Zn2 104.90(11) . . ?
C46 Zn2 O1 139.0(3) . . ?
C46 Zn2 O2 131.8(3) . . ?
O1 Zn2 O2 80.06(16) . . ?
C46 Zn2 O5 105.4(3) . . ?
O1 Zn2 O5 87.47(15) . . ?
O2 Zn2 O5 102.55(16) . . ?
C46 Zn2 Zn1 149.7(3) . . ?
O1 Zn2 Zn1 40.98(11) . . ?
O2 Zn2 Zn1 40.58(12) . . ?
O5 Zn2 Zn1 104.90(11) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 124.5(5) . . ?
C2 C1 C7 117.2(5) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 C8 110.4(4) . . ?
O1 C7 C1 108.7(4) . . ?
C8 C7 C1 108.5(5) . . ?
O1 C7 C14 107.8(4) . . ?
C8 C7 C14 110.9(5) . . ?
C1 C7 C14 110.5(5) . . ?
C13 C8 C9 118.6(6) . . ?
C13 C8 C7 119.4(5) . . ?
C9 C8 C7 121.9(5) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.1(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.7(6) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N1 C14 C15 102.0(5) . . ?
N1 C14 C7 114.2(5) . . ?
C15 C14 C7 116.4(5) . . ?
N1 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C7 C14 H14 107.9 . . ?
C16 C15 C14 104.6(5) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 103.1(5) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N1 C17 C16 103.2(5) . . ?
N1 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
N1 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
O5 C18 O6 123.2(5) . . ?
O5 C18 N1 124.8(5) . . ?
O6 C18 N1 111.9(5) . . ?
O6 C19 C21 102.6(5) . . ?
O6 C19 C22 109.4(5) . . ?
C21 C19 C22 111.0(5) . . ?
O6 C19 C20 109.8(5) . . ?
C21 C19 C20 111.1(6) . . ?
C22 C19 C20 112.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C30 110.3(5) . . ?
O2 C23 C24 108.7(4) . . ?
C30 C23 C24 108.8(5) . . ?
O2 C23 C36 107.5(5) . . ?
C30 C23 C36 110.9(5) . . ?
C24 C23 C36 110.7(5) . . ?
C29 C24 C25 118.0(5) . . ?
C29 C24 C23 124.5(5) . . ?
C25 C24 C23 117.6(5) . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.5(6) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 118.1(6) . . ?
C35 C30 C23 119.8(5) . . ?
C31 C30 C23 122.1(5) . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.0(6) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N2 C36 C37 102.4(5) . . ?
N2 C36 C23 114.4(5) . . ?
C37 C36 C23 116.1(5) . . ?
N2 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C23 C36 H36 107.8 . . ?
C38 C37 C36 104.2(5) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 103.3(6) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
N2 C39 C38 102.6(5) . . ?
N2 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
N2 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.2 . . ?
O3 C40 N2 124.8(5) . . ?
O3 C40 O4 123.0(5) . . ?
N2 C40 O4 112.1(5) . . ?
O4 C41 C43 102.4(5) . . ?
O4 C41 C44 109.5(5) . . ?
C43 C41 C44 110.8(5) . . ?
O4 C41 C42 109.9(5) . . ?
C43 C41 C42 110.9(6) . . ?
C44 C41 C42 112.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45' C45 Zn1 115.4(7) . . ?
C45' C45 H45A 108.4 . . ?
Zn1 C45 H45A 108.4 . . ?
C45' C45 H45B 108.4 . . ?
Zn1 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C45' H45C 109.5 . . ?
C45 C45' H45D 109.5 . . ?
H45C C45' H45D 109.5 . . ?
C45 C45' H45E 109.5 . . ?
H45C C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C46' C46 Zn2 115.6(6) . . ?
C46' C46 H46A 108.4 . . ?
Zn2 C46 H46A 108.4 . . ?
C46' C46 H46B 108.4 . . ?
Zn2 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
C46 C46' H46C 109.5 . . ?
C46 C46' H46D 109.5 . . ?
H46C C46' H46D 109.5 . . ?
C46 C46' H46E 109.5 . . ?
H46C C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C18 N1 C14 120.8(5) . . ?
C18 N1 C17 120.0(5) . . ?
C14 N1 C17 112.5(5) . . ?
C40 N2 C36 121.2(5) . . ?
C40 N2 C39 119.6(5) . . ?
C36 N2 C39 112.5(5) . . ?
C7 O1 Zn2 120.8(3) . . ?
C7 O1 Zn1 137.5(4) . . ?
Zn2 O1 Zn1 98.50(18) . . ?
C23 O2 Zn1 120.7(3) . . ?
C23 O2 Zn2 137.5(4) . . ?
Zn1 O2 Zn2 98.50(18) . . ?
C40 O3 Zn1 131.7(4) . . ?
C40 O4 C41 121.5(5) . . ?
C18 O5 Zn2 131.9(4) . . ?
C18 O6 C19 121.6(5) . . ?
C48 C47 C52 119.3(15) . . ?
C48 C47 H47 120.3 . . ?
C52 C47 H47 120.3 . . ?
C49 C48 C47 121.9(15) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 118.5(15) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 121.0(14) . . ?
C51 C50 C53 135(2) . . ?
C49 C50 C53 104(2) . . ?
C50 C51 C52 120.2(15) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 119.0(15) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48' C47' C52' 120.7(16) . . ?
C48' C47' H47' 119.6 . . ?
C52' C47' H47' 119.6 . . ?
C47' C48' C49' 121.3(16) . . ?
C47' C48' H48' 119.3 . . ?
C49' C48' H48' 119.3 . . ?
C48' C49' C50' 118.1(15) . . ?
C48' C49' H49' 121.0 . . ?
C50' C49' H49' 121.0 . . ?
C51' C50' C49' 119.0(15) . . ?
C51' C50' H50' 120.5 . . ?
C49' C50' H50' 120.5 . . ?
C52' C51' C50' 121.8(16) . . ?
C52' C51' H51' 119.1 . . ?
C50' C51' H51' 119.1 . . ?
C51' C52' C47' 118.6(15) . . ?
C51' C52' C53' 125(2) . . ?
C47' C52' C53' 116(2) . . ?
C52' C53' H53D 109.5 . . ?
C52' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C52' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 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 C45 1.959(7) . ?
Zn1 O2 1.979(4) . ?
Zn1 O1 1.995(4) . ?
Zn1 O3 2.193(4) . ?
Zn1 Zn2 3.0090(8) . ?
Zn2 C46 1.959(7) . ?
Zn2 O1 1.976(4) . ?
Zn2 O2 1.993(4) . ?
Zn2 O5 2.191(4) . ?
C1 C6 1.384(8) . ?
C1 C2 1.399(8) . ?
C1 C7 1.552(7) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.399(7) . ?
C7 C8 1.540(8) . ?
C7 C14 1.563(8) . ?
C8 C13 1.388(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.388(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.483(7) . ?
C14 C15 1.542(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.528(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.487(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.236(7) . ?
C18 O6 1.347(7) . ?
C18 N1 1.351(7) . ?
C19 O6 1.498(7) . ?
C19 C21 1.505(9) . ?
C19 C22 1.519(9) . ?
C19 C20 1.523(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O2 1.403(7) . ?
C23 C30 1.535(8) . ?
C23 C24 1.547(7) . ?
C23 C36 1.564(8) . ?
C24 C29 1.388(8) . ?
C24 C25 1.400(8) . ?
C25 C26 1.384(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.390(8) . ?
C30 C31 1.398(9) . ?
C31 C32 1.386(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N2 1.477(7) . ?
C36 C37 1.540(8) . ?
C36 H36 1.0000 . ?
C37 C38 1.524(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.527(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N2 1.491(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O3 1.237(7) . ?
C40 N2 1.348(7) . ?
C40 O4 1.348(7) . ?
C41 O4 1.496(8) . ?
C41 C43 1.504(9) . ?
C41 C44 1.513(9) . ?
C41 C42 1.525(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C45' 1.467(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45' H45C 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C46 C46' 1.465(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46' H46C 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C47 C48 1.37(2) . ?
C47 C52 1.38(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.35(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.39(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.35(2) . ?
C50 C53 1.44(2) . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C47' C48' 1.35(2) . ?
C47' C52' 1.40(2) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.41(2) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.41(2) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.39(2) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.38(2) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.40(3) . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 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
C20 H20C O5 0.98 2.35 2.920(8) 116.7 . yes
C22 H22C O4 0.98 2.64 3.402(8) 135.1 . yes
C22 H22B O5 0.98 2.45 3.054(7) 119.7 . yes
C42 H42C O3 0.98 2.36 2.920(8) 115.9 . yes
C44 H44C O6 0.98 2.62 3.404(8) 137.5 . yes
C44 H44B O3 0.98 2.46 3.054(7) 118.6 . 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
C6 C1 C2 C3 -1.1(10) . . . . ?
C7 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C2 C1 C6 C5 2.4(9) . . . . ?
C7 C1 C6 C5 -179.2(6) . . . . ?
C4 C5 C6 C1 -2.2(10) . . . . ?
C6 C1 C7 O1 -122.4(6) . . . . ?
C2 C1 C7 O1 56.1(7) . . . . ?
C6 C1 C7 C8 117.5(6) . . . . ?
C2 C1 C7 C8 -64.1(7) . . . . ?
C6 C1 C7 C14 -4.3(8) . . . . ?
C2 C1 C7 C14 174.1(5) . . . . ?
O1 C7 C8 C13 32.1(7) . . . . ?
C1 C7 C8 C13 151.2(5) . . . . ?
C14 C7 C8 C13 -87.3(6) . . . . ?
O1 C7 C8 C9 -151.7(6) . . . . ?
C1 C7 C8 C9 -32.6(7) . . . . ?
C14 C7 C8 C9 88.9(7) . . . . ?
C13 C8 C9 C10 0.1(10) . . . . ?
C7 C8 C9 C10 -176.1(6) . . . . ?
C8 C9 C10 C11 0.5(12) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C9 C8 C13 C12 0.4(9) . . . . ?
C7 C8 C13 C12 176.7(6) . . . . ?
C11 C12 C13 C8 -1.5(11) . . . . ?
O1 C7 C14 N1 -48.1(6) . . . . ?
C8 C7 C14 N1 72.9(6) . . . . ?
C1 C7 C14 N1 -166.7(5) . . . . ?
O1 C7 C14 C15 -166.6(5) . . . . ?
C8 C7 C14 C15 -45.6(7) . . . . ?
C1 C7 C14 C15 74.8(6) . . . . ?
N1 C14 C15 C16 -30.0(6) . . . . ?
C7 C14 C15 C16 94.9(6) . . . . ?
C14 C15 C16 C17 38.9(6) . . . . ?
C15 C16 C17 N1 -31.6(6) . . . . ?
O2 C23 C24 C29 -122.4(6) . . . . ?
C30 C23 C24 C29 117.5(6) . . . . ?
C36 C23 C24 C29 -4.6(8) . . . . ?
O2 C23 C24 C25 56.6(7) . . . . ?
C30 C23 C24 C25 -63.5(7) . . . . ?
C36 C23 C24 C25 174.4(5) . . . . ?
C29 C24 C25 C26 -1.0(10) . . . . ?
C23 C24 C25 C26 179.9(6) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C25 C24 C29 C28 2.4(9) . . . . ?
C23 C24 C29 C28 -178.6(6) . . . . ?
C27 C28 C29 C24 -2.3(10) . . . . ?
O2 C23 C30 C35 31.9(7) . . . . ?
C24 C23 C30 C35 151.0(5) . . . . ?
C36 C23 C30 C35 -87.1(7) . . . . ?
O2 C23 C30 C31 -151.9(6) . . . . ?
C24 C23 C30 C31 -32.8(8) . . . . ?
C36 C23 C30 C31 89.1(7) . . . . ?
C35 C30 C31 C32 0.1(10) . . . . ?
C23 C30 C31 C32 -176.2(6) . . . . ?
C30 C31 C32 C33 0.8(12) . . . . ?
C31 C32 C33 C34 -2.3(13) . . . . ?
C32 C33 C34 C35 2.9(12) . . . . ?
C31 C30 C35 C34 0.5(9) . . . . ?
C23 C30 C35 C34 176.9(6) . . . . ?
C33 C34 C35 C30 -2.1(10) . . . . ?
O2 C23 C36 N2 -47.8(6) . . . . ?
C30 C23 C36 N2 72.8(6) . . . . ?
C24 C23 C36 N2 -166.3(5) . . . . ?
O2 C23 C36 C37 -166.8(5) . . . . ?
C30 C23 C36 C37 -46.1(7) . . . . ?
C24 C23 C36 C37 74.8(6) . . . . ?
N2 C36 C37 C38 -30.2(6) . . . . ?
C23 C36 C37 C38 95.1(6) . . . . ?
C36 C37 C38 C39 39.4(6) . . . . ?
C37 C38 C39 N2 -32.3(6) . . . . ?
O5 C18 N1 C14 -20.4(8) . . . . ?
O6 C18 N1 C14 157.7(5) . . . . ?
O5 C18 N1 C17 -169.5(5) . . . . ?
O6 C18 N1 C17 8.5(7) . . . . ?
C15 C14 N1 C18 -141.0(5) . . . . ?
C7 C14 N1 C18 92.6(6) . . . . ?
C15 C14 N1 C17 10.3(6) . . . . ?
C7 C14 N1 C17 -116.1(5) . . . . ?
C16 C17 N1 C18 164.9(5) . . . . ?
C16 C17 N1 C14 13.4(7) . . . . ?
O3 C40 N2 C36 -20.2(8) . . . . ?
O4 C40 N2 C36 157.8(5) . . . . ?
O3 C40 N2 C39 -169.3(5) . . . . ?
O4 C40 N2 C39 8.7(7) . . . . ?
C37 C36 N2 C40 -140.9(5) . . . . ?
C23 C36 N2 C40 92.6(6) . . . . ?
C37 C36 N2 C39 10.1(6) . . . . ?
C23 C36 N2 C39 -116.3(5) . . . . ?
C38 C39 N2 C40 165.4(5) . . . . ?
C38 C39 N2 C36 13.9(7) . . . . ?
C8 C7 O1 Zn2 -177.0(3) . . . . ?
C1 C7 O1 Zn2 64.1(5) . . . . ?
C14 C7 O1 Zn2 -55.7(5) . . . . ?
C8 C7 O1 Zn1 27.9(7) . . . . ?
C1 C7 O1 Zn1 -91.0(6) . . . . ?
C14 C7 O1 Zn1 149.2(4) . . . . ?
C30 C23 O2 Zn1 -177.0(3) . . . . ?
C24 C23 O2 Zn1 63.8(5) . . . . ?
C36 C23 O2 Zn1 -55.9(5) . . . . ?
C30 C23 O2 Zn2 28.4(7) . . . . ?
C24 C23 O2 Zn2 -90.8(6) . . . . ?
C36 C23 O2 Zn2 149.4(4) . . . . ?
N2 C40 O3 Zn1 -23.5(8) . . . . ?
O4 C40 O3 Zn1 158.7(4) . . . . ?
O3 C40 O4 C41 0.2(8) . . . . ?
N2 C40 O4 C41 -177.9(5) . . . . ?
C43 C41 O4 C40 175.7(5) . . . . ?
C44 C41 O4 C40 -66.6(7) . . . . ?
C42 C41 O4 C40 57.8(7) . . . . ?
O6 C18 O5 Zn2 158.8(4) . . . . ?
N1 C18 O5 Zn2 -23.4(8) . . . . ?
O5 C18 O6 C19 0.1(8) . . . . ?
N1 C18 O6 C19 -178.0(5) . . . . ?
C21 C19 O6 C18 175.8(5) . . . . ?
C22 C19 O6 C18 -66.3(7) . . . . ?
C20 C19 O6 C18 57.6(7) . . . . ?
C52 C47 C48 C49 2(4) . . . . ?
C47 C48 C49 C50 0(6) . . . . ?
C48 C49 C50 C51 -3(6) . . . . ?
C48 C49 C50 C53 177(3) . . . . ?
C49 C50 C51 C52 3(5) . . . . ?
C53 C50 C51 C52 -177(3) . . . . ?
C48 C47 C52 C51 -2(4) . . . . ?
C50 C51 C52 C47 0(4) . . . . ?
C52' C47' C48' C49' -4(7) . . . . ?
C47' C48' C49' C50' 6(7) . . . . ?
C48' C49' C50' C51' -2(5) . . . . ?
C49' C50' C51' C52' -5(4) . . . . ?
C50' C51' C52' C47' 6(5) . . . . ?
C50' C51' C52' C53' -177(3) . . . . ?
C48' C47' C52' C51' -2(6) . . . . ?
C48' C47' C52' C53' -178(4) . . . . ?
