#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:15:46 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243907.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_7243907
loop_
_publ_author_name
'Park, Junmyeong'
'Kim, Dongwon'
'Kim, Dongwook'
'Jung, Ok-Sang'
_publ_section_title
;
 Pair of chiral molecular ladders and successive hydration in
 single-crystal-to-single-crystal mode
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8546
_journal_page_last               8552
_journal_paper_doi               10.1039/D1CE01332G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C108 H88 N18 O38 Zn3'
_chemical_formula_weight         2442.07
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.3498(4)
_cell_length_b                   15.3498(4)
_cell_length_c                   84.370(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.66
_cell_volume                     17215.7(9)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            81960
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 6991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         23986
_refine_ls_number_restraints     2186
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2976
_refine_ls_wR_factor_ref         0.3111
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                18937
_reflns_number_total             23986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1R2S_air
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243905--7243908.cif.
;
_cod_database_code               7243907
_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   0.893
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
Zn1A Zn 0.51671(17) 0.51247(18) 0.55380(3) 0.0616(6) Uani 1 1 d . U . . .
C2A C 0.1484(7) 0.3389(8) 0.58115(10) 0.042(3) Uani 1 1 d G U . . .
H2A H 0.160769 0.298439 0.574001 0.051 Uiso 1 1 calc R U . . .
C3A C 0.0688(6) 0.3559(8) 0.57846(9) 0.040(3) Uani 1 1 d G U . . .
C4A C 0.0508(5) 0.4150(7) 0.58892(10) 0.034(2) Uani 1 1 d G U . . .
H4A H -0.003638 0.426649 0.587085 0.041 Uiso 1 1 calc R U . . .
C5A C 0.1124(6) 0.4572(6) 0.60207(9) 0.028(2) Uani 1 1 d G U . . .
C6A C 0.1920(6) 0.4403(7) 0.60476(9) 0.036(3) Uani 1 1 d G U . . .
H6A H 0.234132 0.469116 0.613748 0.043 Uiso 1 1 calc R U . . .
C7A C 0.2101(6) 0.3811(8) 0.59430(10) 0.040(3) Uani 1 1 d G U . . .
C8A C -0.0011(11) 0.3175(12) 0.56451(16) 0.037(3) Uani 1 1 d . U . . .
O9A O -0.0447(7) 0.3593(9) 0.55949(12) 0.041(2) Uani 1 1 d . U . . .
N10A N -0.0191(11) 0.2222(11) 0.55870(15) 0.046(3) Uani 1 1 d . U . . .
H10A H 0.013793 0.195181 0.563081 0.055 Uiso 1 1 calc R U . . .
C11A C -0.0858(15) 0.1706(15) 0.5466(2) 0.055(3) Uani 1 1 d . U . . .
H11A H -0.137238 0.192420 0.546489 0.066 Uiso 1 1 calc R U . . .
C12A C -0.1384(14) 0.0647(10) 0.54739(19) 0.078(4) Uani 1 1 d G U . . .
C13A C -0.1781(16) 0.0070(15) 0.56099(17) 0.100(6) Uani 1 1 d G U . . .
H13A H -0.178418 0.038279 0.570688 0.120 Uiso 1 1 calc R U . . .
C14A C -0.2173(18) -0.0965(14) 0.5604(2) 0.115(7) Uani 1 1 d G U . . .
H14A H -0.244403 -0.135935 0.569691 0.138 Uiso 1 1 calc R U . . .
C15A C -0.2168(17) -0.1423(10) 0.5462(2) 0.106(6) Uani 1 1 d G U . . .
H15A H -0.243616 -0.212998 0.545803 0.127 Uiso 1 1 calc R U . . .
C16A C -0.1772(15) -0.0846(12) 0.5326(2) 0.091(5) Uani 1 1 d G U . . .
H16A H -0.176837 -0.115846 0.522914 0.109 Uiso 1 1 calc R U . . .
C17A C -0.1380(14) 0.0189(12) 0.53320(16) 0.078(4) Uani 1 1 d G U . . .
C18A C -0.0962(17) 0.0930(17) 0.5204(3) 0.070(4) Uani 1 1 d . U . . .
H18A H -0.150337 0.092319 0.513928 0.084 Uiso 1 1 calc R U . . .
H18D H -0.051897 0.080194 0.513453 0.084 Uiso 1 1 calc R U . . .
C19A C -0.0370(14) 0.1918(17) 0.5292(2) 0.058(3) Uani 1 1 d . U . . .
H19A H -0.035910 0.250099 0.523675 0.069 Uiso 1 1 calc R U . . .
O20A O 0.0618(10) 0.2016(11) 0.53086(16) 0.059(3) Uani 1 1 d . U . . .
C21A C 0.1390(14) 0.2965(14) 0.5334(2) 0.050(3) Uani 1 1 d . U . . .
O22A O 0.1287(10) 0.3645(11) 0.53430(19) 0.062(3) Uani 1 1 d . U . . .
N23A N 0.4099(6) 0.3921(7) 0.54258(16) 0.061(3) Uani 1 1 d G U . . .
C24A C 0.3172(8) 0.3865(7) 0.54094(15) 0.052(3) Uani 1 1 d G U . . .
H24A H 0.309778 0.442292 0.543834 0.062 Uiso 1 1 calc R U . . .
C25A C 0.2353(6) 0.2995(8) 0.53506(15) 0.048(3) Uani 1 1 d G U . . .
C26A C 0.2462(7) 0.2179(7) 0.53083(16) 0.061(4) Uani 1 1 d G U . . .
H26A H 0.190240 0.158360 0.526814 0.074 Uiso 1 1 calc R U . . .
C27A C 0.3389(8) 0.2234(8) 0.53247(17) 0.065(4) Uani 1 1 d G U . . .
H27A H 0.346353 0.167641 0.529576 0.078 Uiso 1 1 calc R U . . .
C28A C 0.4208(6) 0.3105(9) 0.53835(17) 0.061(4) Uani 1 1 d G U . . .
H28A H 0.484180 0.314246 0.539469 0.073 Uiso 1 1 calc R U . . .
C29A C 0.2934(13) 0.3551(15) 0.5964(2) 0.051(3) Uani 1 1 d . U . . .
O30A O 0.3346(8) 0.3535(10) 0.58497(13) 0.047(3) Uani 1 1 d . U . . .
N31A N 0.3095(11) 0.3447(12) 0.61191(16) 0.050(3) Uani 1 1 d . U . . .
H31A H 0.276517 0.354829 0.619543 0.060 Uiso 1 1 calc R U . . .
C32A C 0.3843(11) 0.3158(12) 0.61513(18) 0.041(3) Uani 1 1 d . U . . .
H32A H 0.384537 0.275828 0.605801 0.049 Uiso 1 1 calc R U . . .
C33A C 0.3658(13) 0.2534(13) 0.6289(2) 0.050(3) Uani 1 1 d D U . . .
C34A C 0.2802(16) 0.1787(14) 0.6367(2) 0.068(4) Uani 1 1 d D U . . .
H34A H 0.216347 0.157698 0.632066 0.081 Uiso 1 1 calc R U . . .
C35A C 0.2836(16) 0.1326(16) 0.6511(2) 0.068(4) Uani 1 1 d D U . . .
H35A H 0.223663 0.086155 0.656463 0.082 Uiso 1 1 calc R U . . .
C36A C 0.3764(15) 0.1576(16) 0.6570(3) 0.065(4) Uani 1 1 d D U . . .
H36A H 0.378612 0.123280 0.666233 0.078 Uiso 1 1 calc R U . . .
C37A C 0.4686(13) 0.2299(15) 0.6504(2) 0.052(3) Uani 1 1 d . U . . .
H37A H 0.532039 0.247416 0.654889 0.062 Uiso 1 1 calc R U . . .
C38A C 0.4571(13) 0.2743(13) 0.63639(19) 0.044(3) Uani 1 1 d . U . . .
C39A C 0.5395(14) 0.3544(12) 0.6282(2) 0.048(3) Uani 1 1 d . U . . .
H39A H 0.576520 0.329214 0.621834 0.058 Uiso 1 1 calc R U . . .
H39B H 0.586681 0.406265 0.635666 0.058 Uiso 1 1 calc R U . . .
C40A C 0.4879(13) 0.3969(12) 0.6174(2) 0.044(3) Uani 1 1 d . U . . .
H40A H 0.524018 0.421923 0.607046 0.053 Uiso 1 1 calc R U . . .
O41A O 0.4885(10) 0.4790(9) 0.62679(15) 0.053(2) Uani 1 1 d . U . . .
C42A C 0.5749(16) 0.5727(14) 0.6274(2) 0.057(3) Uani 1 1 d . U . . .
O43A O 0.6443(12) 0.5888(10) 0.62015(19) 0.070(4) Uani 1 1 d . U . . .
N44A N 0.4863(8) 0.6932(9) 0.65630(15) 0.061(3) Uani 1 1 d G U . . .
C45A C 0.4878(8) 0.6240(7) 0.64584(16) 0.068(4) Uani 1 1 d G U . . .
H45A H 0.429761 0.559527 0.644616 0.081 Uiso 1 1 calc R U . . .
C46A C 0.5742(9) 0.6492(8) 0.63716(14) 0.057(3) Uani 1 1 d G U . . .
C47A C 0.6591(8) 0.7436(9) 0.63895(16) 0.060(4) Uani 1 1 d G U . . .
H47A H 0.718206 0.760788 0.633018 0.072 Uiso 1 1 calc R U . . .
C48A C 0.6577(9) 0.8128(8) 0.64941(19) 0.074(4) Uani 1 1 d G U . . .
H48A H 0.715705 0.877257 0.650635 0.088 Uiso 1 1 calc R U . . .
C49A C 0.5712(10) 0.7876(9) 0.65809(16) 0.081(5) Uani 1 1 d G U . . .
H49A H 0.570233 0.834859 0.665245 0.098 Uiso 1 1 calc R U . . .
C50A C 0.1005(9) 0.5266(10) 0.61193(15) 0.032(2) Uani 1 1 d . U . . .
O51A O 0.1744(7) 0.5932(9) 0.62009(12) 0.041(2) Uani 1 1 d . U . . .
N52A N 0.0129(8) 0.5176(8) 0.61335(12) 0.029(2) Uani 1 1 d . U . . .
H52A H -0.037879 0.466766 0.608508 0.035 Uiso 1 1 calc R U . . .
C53A C -0.0087(9) 0.5882(10) 0.62277(15) 0.030(2) Uani 1 1 d . U . . .
H53A H 0.057000 0.643597 0.626819 0.036 Uiso 1 1 calc R U . . .
C54A C -0.0762(6) 0.5445(7) 0.63646(8) 0.037(2) Uani 1 1 d G U . . .
C55A C -0.0866(7) 0.4684(7) 0.64659(10) 0.036(3) Uani 1 1 d G U . . .
H55A H -0.046549 0.437942 0.645062 0.043 Uiso 1 1 calc R U . . .
C56A C -0.1557(7) 0.4370(7) 0.65894(10) 0.042(3) Uani 1 1 d G U . . .
H56A H -0.162838 0.385002 0.665861 0.051 Uiso 1 1 calc R U . . .
C57A C -0.2144(7) 0.4816(7) 0.66117(10) 0.044(3) Uani 1 1 d G U . . .
H57A H -0.261568 0.460143 0.669619 0.053 Uiso 1 1 calc R U . . .
C58A C -0.2039(7) 0.5577(7) 0.65105(11) 0.044(3) Uani 1 1 d G U . . .
H58A H -0.244013 0.588224 0.652577 0.053 Uiso 1 1 calc R U . . .
C59A C -0.1349(7) 0.5892(6) 0.63870(9) 0.032(2) Uani 1 1 d G U . . .
C60A C -0.1089(10) 0.6678(10) 0.62647(15) 0.030(2) Uani 1 1 d . U . . .
H60A H -0.061139 0.735368 0.630688 0.037 Uiso 1 1 calc R U . . .
H60B H -0.169887 0.667579 0.622581 0.037 Uiso 1 1 calc R U . . .
C61A C -0.0616(10) 0.6383(11) 0.61361(16) 0.038(3) Uani 1 1 d . U . . .
H61A H -0.012829 0.697425 0.607169 0.045 Uiso 1 1 calc R U . . .
O62A O -0.1394(7) 0.5588(7) 0.60377(11) 0.037(2) Uani 1 1 d . U . . .
C63A C -0.1834(11) 0.5910(10) 0.59426(18) 0.037(3) Uani 1 1 d . U . . .
O64A O -0.1599(9) 0.6776(8) 0.59186(13) 0.053(3) Uani 1 1 d . U . . .
N65A N -0.4184(6) 0.4622(6) 0.57023(10) 0.043(2) Uani 1 1 d G U . . .
C66A C -0.3260(6) 0.5338(5) 0.57642(11) 0.043(3) Uani 1 1 d G U . . .
H66A H -0.296520 0.602076 0.573203 0.051 Uiso 1 1 calc R U . . .
C67A C -0.2769(5) 0.5055(5) 0.58732(11) 0.036(2) Uani 1 1 d G U . . .
C68A C -0.3200(7) 0.4056(6) 0.59203(10) 0.039(3) Uani 1 1 d G U . . .
H68A H -0.286443 0.386251 0.599479 0.047 Uiso 1 1 calc R U . . .
C69A C -0.4124(7) 0.3340(5) 0.58583(12) 0.044(3) Uani 1 1 d G U . . .
H69A H -0.441891 0.265729 0.589052 0.052 Uiso 1 1 calc R U . . .
C70A C -0.4615(6) 0.3623(5) 0.57493(12) 0.051(3) Uani 1 1 d G U . . .
H70A H -0.524656 0.313378 0.570700 0.061 Uiso 1 1 calc R U . . .
N71A N 0.4717(18) 0.6314(15) 0.5705(3) 0.076(4) Uani 1 1 d . U . . .
O72A O 0.4284(15) 0.5718(15) 0.5607(2) 0.085(4) Uani 1 1 d . U . . .
O73A O 0.416(2) 0.6599(19) 0.5767(3) 0.117(7) Uani 1 1 d . U . . .
O74A O 0.560(2) 0.650(2) 0.5743(3) 0.117(6) Uani 1 1 d . U . . .
N76A N 0.6528(10) 0.5909(13) 0.52844(18) 0.081(4) Uani 1 1 d D U . . .
O77A O 0.6315(13) 0.6183(13) 0.54141(18) 0.077(3) Uani 1 1 d D U . . .
O78A O 0.7082(15) 0.6505(19) 0.5174(3) 0.110(6) Uani 1 1 d D U . . .
O79A O 0.6120(14) 0.4955(14) 0.5275(3) 0.104(6) Uani 1 1 d D U . . .
Zn1B Zn 0.3616(3) 0.2959(3) 0.42982(3) 0.0850(10) Uani 1 1 d . U . . .
C2B C 0.5440(6) 0.6420(6) 0.41713(8) 0.028(2) Uani 1 1 d G U . . .
H2B H 0.577387 0.626637 0.425196 0.034 Uiso 1 1 calc R U . . .
C3B C 0.5295(7) 0.7240(6) 0.41885(7) 0.043(3) Uani 1 1 d G U . . .
C4B C 0.4807(6) 0.7464(5) 0.40705(9) 0.028(2) Uani 1 1 d G U . . .
H4B H 0.470769 0.802448 0.408229 0.034 Uiso 1 1 calc R U . . .
C5B C 0.4462(6) 0.6870(6) 0.39353(8) 0.032(2) Uani 1 1 d G U . . .
C6B C 0.4607(7) 0.6050(5) 0.39180(8) 0.033(2) Uani 1 1 d G U . . .
H6B H 0.437196 0.564378 0.382560 0.040 Uiso 1 1 calc R U . . .
C7B C 0.5096(7) 0.5825(5) 0.40361(9) 0.032(2) Uani 1 1 d G U . . .
C8B C 0.5515(11) 0.7894(11) 0.43388(17) 0.039(3) Uani 1 1 d . U . . .
O9B O 0.5064(9) 0.8319(9) 0.43648(12) 0.046(2) Uani 1 1 d . U . . .
N10B N 0.6300(13) 0.8016(12) 0.44242(18) 0.058(3) Uani 1 1 d . U . . .
H10B H 0.665833 0.774936 0.439079 0.069 Uiso 1 1 calc R U . . .
C11B C 0.6593(15) 0.8623(16) 0.4582(2) 0.061(4) Uani 1 1 d . U . . .
H11B H 0.639636 0.915011 0.456895 0.074 Uiso 1 1 calc R U . . .
C12B C 0.7611(8) 0.9129(13) 0.46071(15) 0.068(4) Uani 1 1 d G U . . .
C13B C 0.8396(11) 0.9572(14) 0.44986(13) 0.077(5) Uani 1 1 d G U . . .
H13B H 0.825953 0.963147 0.439052 0.092 Uiso 1 1 calc R U . . .
C14B C 0.9381(9) 0.9929(15) 0.45482(19) 0.096(6) Uani 1 1 d G U . . .
H14B H 0.991718 1.023197 0.447408 0.115 Uiso 1 1 calc R U . . .
C15B C 0.9581(9) 0.9842(16) 0.4706(2) 0.099(6) Uani 1 1 d G U . . .
H15B H 1.025364 1.008611 0.474025 0.119 Uiso 1 1 calc R U . . .
C16B C 0.8796(12) 0.9399(15) 0.48148(15) 0.081(5) Uani 1 1 d G U . . .
H16B H 0.893246 0.933976 0.492286 0.097 Uiso 1 1 calc R U . . .
C17B C 0.7811(10) 0.9042(13) 0.47652(14) 0.068(4) Uani 1 1 d G U . . .
C18B C 0.6816(16) 0.8557(17) 0.4854(3) 0.062(4) Uani 1 1 d . U . . .
H18B H 0.670958 0.907398 0.490679 0.074 Uiso 1 1 calc R U . . .
H18C H 0.679688 0.808317 0.493580 0.074 Uiso 1 1 calc R U . . .
C19B C 0.6002(14) 0.7989(14) 0.4724(2) 0.055(3) Uani 1 1 d . U . . .
H19B H 0.535628 0.798211 0.474359 0.066 Uiso 1 1 calc R U . . .
O20B O 0.5882(10) 0.6940(10) 0.47117(15) 0.055(3) Uani 1 1 d . U . . .
C21B C 0.5043(14) 0.6312(13) 0.4641(2) 0.049(3) Uani 1 1 d . U . . .
O22B O 0.4313(9) 0.6397(10) 0.45818(16) 0.054(3) Uani 1 1 d . U . . .
N23B N 0.4484(9) 0.3841(8) 0.44755(12) 0.050(3) Uani 1 1 d G U . . .
C24B C 0.4415(10) 0.4691(8) 0.45092(14) 0.058(3) Uani 1 1 d G U . . .
H24B H 0.403521 0.487357 0.444198 0.070 Uiso 1 1 calc R U . . .
C25B C 0.4902(12) 0.5275(8) 0.46412(16) 0.066(4) Uani 1 1 d G U . . .
C26B C 0.5458(12) 0.5009(10) 0.47395(15) 0.078(5) Uani 1 1 d G U . . .
H26B H 0.579047 0.540766 0.482976 0.094 Uiso 1 1 calc R U . . .
C27B C 0.5526(12) 0.4159(10) 0.47059(16) 0.076(5) Uani 1 1 d G U . . .
H27B H 0.590605 0.397651 0.477312 0.091 Uiso 1 1 calc R U . . .
C28B C 0.5039(11) 0.3575(9) 0.45739(16) 0.071(4) Uani 1 1 d G U . . .
H28B H 0.508622 0.299387 0.455090 0.085 Uiso 1 1 calc R U . . .
C29B C 0.3885(12) 0.7043(12) 0.38078(18) 0.041(3) Uani 1 1 d . U . . .
O30B O 0.3284(10) 0.6359(8) 0.37245(15) 0.053(3) Uani 1 1 d . U . . .
N31B N 0.4051(9) 0.7991(9) 0.37946(13) 0.032(2) Uani 1 1 d . U . . .
H31B H 0.448697 0.846141 0.385819 0.039 Uiso 1 1 calc R U . . .
C32B C 0.3529(11) 0.8244(9) 0.36786(16) 0.035(2) Uani 1 1 d . U . . .
H32B H 0.307111 0.763396 0.361503 0.041 Uiso 1 1 calc R U . . .
C33B C 0.4189(6) 0.9075(5) 0.35713(9) 0.028(2) Uani 1 1 d G U . . .
C34B C 0.5125(6) 0.9334(6) 0.35085(11) 0.043(3) Uani 1 1 d G U . . .
H34B H 0.544472 0.896395 0.353744 0.051 Uiso 1 1 calc R U . . .
C35B C 0.5594(5) 1.0136(6) 0.34034(12) 0.037(3) Uani 1 1 d G U . . .
H35B H 0.623325 1.031266 0.336043 0.045 Uiso 1 1 calc R U . . .
C36B C 0.5126(7) 1.0678(6) 0.33610(11) 0.042(3) Uani 1 1 d G U . . .
H36B H 0.544600 1.122508 0.328918 0.050 Uiso 1 1 calc R U . . .
C37B C 0.4190(7) 1.0418(6) 0.34239(11) 0.040(3) Uani 1 1 d G U . . .
H37B H 0.387021 1.078880 0.339495 0.048 Uiso 1 1 calc R U . . .
C38B C 0.3721(5) 0.9617(6) 0.35290(10) 0.031(2) Uani 1 1 d G U . . .
C39B C 0.2785(13) 0.9260(12) 0.36104(19) 0.043(3) Uani 1 1 d . U . . .
H39C H 0.221572 0.878731 0.354301 0.052 Uiso 1 1 calc R U . . .
H39D H 0.268472 0.982675 0.364062 0.052 Uiso 1 1 calc R U . . .
C40B C 0.2874(13) 0.8711(12) 0.37618(18) 0.044(3) Uani 1 1 d . U . . .
H40B H 0.221189 0.819111 0.380645 0.053 Uiso 1 1 calc R U . . .
O41B O 0.3554(10) 0.9412(8) 0.38772(13) 0.047(2) Uani 1 1 d . U . . .
C42B C 0.3121(14) 0.9839(11) 0.3961(2) 0.060(3) Uani 1 1 d D U . . .
O43B O 0.2270(14) 0.9581(11) 0.39583(19) 0.078(4) Uani 1 1 d . U . . .
N44B N 0.4251(9) 1.2148(8) 0.42127(12) 0.058(3) Uani 1 1 d G U . . .
C45B C 0.5278(8) 1.2498(7) 0.42033(15) 0.075(4) Uani 1 1 d G U . . .
H45B H 0.574026 1.310388 0.425551 0.090 Uiso 1 1 calc R U . . .
C46B C 0.5628(7) 1.1962(9) 0.41175(17) 0.063(4) Uani 1 1 d G U . . .
H46B H 0.632971 1.220167 0.411102 0.075 Uiso 1 1 calc R U . . .
C47B C 0.4951(9) 1.1076(8) 0.40411(14) 0.056(3) Uani 1 1 d G U . . .
H47B H 0.519058 1.070953 0.398243 0.068 Uiso 1 1 calc R U . . .
C48B C 0.3924(9) 1.0725(7) 0.40505(14) 0.059(3) Uani 1 1 d DG U . . .
C49B C 0.3574(7) 1.1261(8) 0.41364(15) 0.063(4) Uani 1 1 d G U . . .
H49B H 0.287251 1.102179 0.414281 0.076 Uiso 1 1 calc R U . . .
C50B C 0.5348(12) 0.5005(11) 0.40267(18) 0.041(3) Uani 1 1 d . U . . .
O51B O 0.5278(11) 0.4436(8) 0.41371(13) 0.052(3) Uani 1 1 d . U . . .
N52B N 0.5512(8) 0.4803(9) 0.38796(14) 0.034(2) Uani 1 1 d . U . . .
H52B H 0.537824 0.508592 0.379974 0.041 Uiso 1 1 calc R U . . .
C53B C 0.5897(11) 0.4146(11) 0.38462(16) 0.034(2) Uani 1 1 d . U . . .
H53B H 0.619496 0.409081 0.394847 0.040 Uiso 1 1 calc R U . . .
C54B C 0.6681(7) 0.4381(7) 0.37268(12) 0.041(3) Uani 1 1 d G U . . .
C55B C 0.7472(8) 0.5307(6) 0.36789(13) 0.051(3) Uani 1 1 d G U . . .
H55B H 0.755154 0.590965 0.372418 0.061 Uiso 1 1 calc R U . . .
C56B C 0.8147(7) 0.5352(7) 0.35649(13) 0.056(4) Uani 1 1 d G U . . .
H56B H 0.868773 0.598532 0.353222 0.068 Uiso 1 1 calc R U . . .
C57B C 0.8031(7) 0.4471(8) 0.34987(13) 0.062(4) Uani 1 1 d G U . . .
H57B H 0.849217 0.450189 0.342078 0.074 Uiso 1 1 calc R U . . .
C58B C 0.7240(8) 0.3545(7) 0.35465(13) 0.049(3) Uani 1 1 d G U . . .
H58B H 0.716040 0.294277 0.350129 0.059 Uiso 1 1 calc R U . . .
C59B C 0.6565(7) 0.3500(6) 0.36606(13) 0.047(3) Uani 1 1 d G U . . .
C60B C 0.5623(14) 0.2596(15) 0.3727(2) 0.053(3) Uani 1 1 d . U . . .
H60C H 0.523307 0.212029 0.364143 0.064 Uiso 1 1 calc R U . . .
H60D H 0.580816 0.223823 0.380622 0.064 Uiso 1 1 calc R U . . .
C61B C 0.5032(13) 0.2984(12) 0.3802(2) 0.046(3) Uani 1 1 d . U . . .
H61B H 0.462133 0.258002 0.389444 0.056 Uiso 1 1 calc R U . . .
O62B O 0.4459(9) 0.3161(8) 0.36805(14) 0.045(2) Uani 1 1 d . U . . .
C63B C 0.3575(12) 0.2338(12) 0.36428(17) 0.046(3) Uani 1 1 d D U . . .
O64B O 0.3209(12) 0.1515(10) 0.37116(14) 0.063(3) Uani 1 1 d . U . . .
N65B N 0.2871(7) 0.3591(5) 0.33154(10) 0.047(3) Uani 1 1 d G U . . .
C66B C 0.3394(6) 0.3478(5) 0.34408(10) 0.038(3) Uani 1 1 d G U . . .
H66B H 0.400636 0.403702 0.347624 0.046 Uiso 1 1 calc R U . . .
C67B C 0.3021(7) 0.2549(6) 0.35143(10) 0.037(3) Uani 1 1 d DG U . . .
C68B C 0.2124(7) 0.1731(5) 0.34624(12) 0.046(3) Uani 1 1 d G U . . .
H68B H 0.186917 0.109598 0.351266 0.055 Uiso 1 1 calc R U . . .
C69B C 0.1601(7) 0.1844(6) 0.33370(13) 0.054(4) Uani 1 1 d G U . . .
H69B H 0.098863 0.128545 0.330159 0.065 Uiso 1 1 calc R U . . .
C70B C 0.1974(7) 0.2774(7) 0.32635(11) 0.058(4) Uani 1 1 d G U . . .
H70B H 0.161696 0.285071 0.317785 0.070 Uiso 1 1 calc R U . . .
N71B N 0.2770(15) 0.3466(15) 0.4078(3) 0.073(4) Uani 1 1 d . U . . .
O72B O 0.2962(14) 0.3860(13) 0.4210(2) 0.080(4) Uani 1 1 d . U . . .
O73B O 0.2461(13) 0.3902(12) 0.3987(2) 0.075(4) Uani 1 1 d . U . . .
O74B O 0.3029(14) 0.2846(13) 0.4038(2) 0.080(4) Uani 1 1 d . U . . .
N76B N 0.2432(13) 0.1385(15) 0.4503(2) 0.080(4) Uani 1 1 d D U . . .
O77B O 0.2264(15) 0.1843(14) 0.4392(2) 0.082(4) Uani 1 1 d D U . . .
O78B O 0.1646(15) 0.093(2) 0.4591(3) 0.119(7) Uani 1 1 d D U . . .
O79B O 0.3318(14) 0.1660(16) 0.4541(3) 0.097(5) Uani 1 1 d D U . . .
Zn1C Zn 0.65495(17) 0.2029(2) 0.49705(3) 0.0709(7) Uani 1 1 d D U . . .
N2C N 0.7699(14) 0.1611(15) 0.4787(2) 0.067(3) Uani 1 1 d . U . . .
O3C O 0.7692(13) 0.2407(13) 0.4813(2) 0.077(3) Uani 1 1 d . U . . .
O4C O 0.8254(13) 0.1579(11) 0.46920(17) 0.069(3) Uani 1 1 d . U . . .
O5C O 0.6973(15) 0.0885(14) 0.4838(2) 0.086(4) Uani 1 1 d . U . . .
N6C N 0.6603(8) 0.1023(8) 0.52128(12) 0.053(3) Uani 1 1 d D U . . .
O7C O 0.5815(8) 0.0807(9) 0.51373(15) 0.066(3) Uani 1 1 d D U . . .
O8C O 0.6537(10) 0.0458(10) 0.53249(15) 0.060(3) Uani 1 1 d D U . . .
O9C O 0.7368(9) 0.1805(11) 0.51630(16) 0.078(4) Uani 1 1 d D U . . .
O11C O 0.5356(11) 0.1729(12) 0.48419(16) 0.068(3) Uani 1 1 d . U . . .
O12C O 0.6717(14) 0.3225(11) 0.50710(17) 0.073(4) Uani 1 1 d . U . . .
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
N23A Zn1A O77A 119.2(6) . . ?
N23A Zn1A O72A 97.3(7) . . ?
O77A Zn1A O72A 107.3(7) . . ?
N23A Zn1A N65A 107.4(4) . 1_655 ?
O77A Zn1A N65A 105.1(5) . 1_655 ?
O72A Zn1A N65A 121.4(6) . 1_655 ?
C3A C2A C7A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C7A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C8A 125.3(7) . . ?
C4A C3A C8A 114.7(7) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C50A 120.0(7) . . ?
C6A C5A C50A 119.7(7) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A C6A 120.0 . . ?
C2A C7A C29A 115.7(8) . . ?
C6A C7A C29A 124.3(8) . . ?
O9A C8A N10A 123.0(12) . . ?
O9A C8A C3A 122.9(12) . . ?
N10A C8A C3A 113.8(11) . . ?
C11A N10A C8A 123.3(13) . . ?
C11A N10A H10A 118.4 . . ?
C8A N10A H10A 118.4 . . ?
N10A C11A C12A 117.2(17) . . ?
N10A C11A C19A 115.1(17) . . ?
C12A C11A C19A 102.7(14) . . ?
N10A C11A H11A 107.1 . . ?
C12A C11A H11A 107.1 . . ?
C19A C11A H11A 107.1 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A C11A 126.3(13) . . ?
C17A C12A C11A 113.3(13) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A C18A 129.3(12) . . ?
C12A C17A C18A 110.7(12) . . ?
C17A C18A C19A 103.2(16) . . ?
C17A C18A H18A 111.1 . . ?
C19A C18A H18A 111.1 . . ?
C17A C18A H18D 111.1 . . ?
C19A C18A H18D 111.1 . . ?
H18A C18A H18D 109.1 . . ?
O20A C19A C18A 102.9(15) . . ?
O20A C19A C11A 106.7(15) . . ?
C18A C19A C11A 104.9(18) . . ?
O20A C19A H19A 113.8 . . ?
C18A C19A H19A 113.8 . . ?
C11A C19A H19A 113.8 . . ?
C21A O20A C19A 115.6(14) . . ?
O22A C21A O20A 123.3(16) . . ?
O22A C21A C25A 124.7(17) . . ?
O20A C21A C25A 112.0(13) . . ?
C24A N23A C28A 120.0 . . ?
C24A N23A Zn1A 116.5(5) . . ?
C28A N23A Zn1A 123.0(5) . . ?
N23A C24A C25A 120.0 . . ?
N23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A C21A 121.5(9) . . ?
C24A C25A C21A 118.5(9) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A N23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
N23A C28A H28A 120.0 . . ?
O30A C29A N31A 131.8(16) . . ?
O30A C29A C7A 116.5(14) . . ?
N31A C29A C7A 111.5(14) . . ?
C29A N31A C32A 115.9(14) . . ?
C29A N31A H31A 122.1 . . ?
C32A N31A H31A 122.1 . . ?
C33A C32A N31A 115.6(13) . . ?
C33A C32A C40A 103.3(13) . . ?
N31A C32A C40A 117.1(14) . . ?
C33A C32A H32A 106.7 . . ?
N31A C32A H32A 106.7 . . ?
C40A C32A H32A 106.7 . . ?
C34A C33A C38A 113.1(17) . . ?
C34A C33A C32A 135.5(17) . . ?
C38A C33A C32A 111.3(14) . . ?
C33A C34A C35A 124(2) . . ?
C33A C34A H34A 118.1 . . ?
C35A C34A H34A 118.1 . . ?
C36A C35A C34A 118(2) . . ?
C36A C35A H35A 121.2 . . ?
C34A C35A H35A 121.2 . . ?
C35A C36A C37A 124.9(19) . . ?
C35A C36A H36A 117.5 . . ?
C37A C36A H36A 117.5 . . ?
C36A C37A C38A 113.1(15) . . ?
C36A C37A H37A 123.5 . . ?
C38A C37A H37A 123.5 . . ?
C33A C38A C37A 127.4(16) . . ?
C33A C38A C39A 109.2(14) . . ?
C37A C38A C39A 123.3(16) . . ?
C38A C39A C40A 103.3(14) . . ?
C38A C39A H39A 111.1 . . ?
C40A C39A H39A 111.1 . . ?
C38A C39A H39B 111.1 . . ?
C40A C39A H39B 111.1 . . ?
H39A C39A H39B 109.1 . . ?
C32A C40A O41A 109.5(13) . . ?
C32A C40A C39A 106.6(14) . . ?
O41A C40A C39A 104.7(12) . . ?
C32A C40A H40A 111.9 . . ?
O41A C40A H40A 111.9 . . ?
C39A C40A H40A 111.9 . . ?
C42A O41A C40A 119.8(15) . . ?
O43A C42A O41A 120.6(18) . . ?
O43A C42A C46A 121.1(18) . . ?
O41A C42A C46A 118.3(18) . . ?
C45A N44A C49A 120.0 . . ?
C46A C45A N44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
N44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A C42A 118.0(12) . . ?
C47A C46A C42A 121.8(12) . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.00(6) . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A N44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
N44A C49A H49A 120.0 . . ?
O51A C50A N52A 119.7(13) . . ?
O51A C50A C5A 120.8(11) . . ?
N52A C50A C5A 119.3(10) . . ?
C50A N52A C53A 124.4(11) . . ?
C50A N52A H52A 117.8 . . ?
C53A N52A H52A 117.8 . . ?
C54A C53A N52A 116.4(11) . . ?
C54A C53A C61A 101.0(9) . . ?
N52A C53A C61A 116.5(10) . . ?
C54A C53A H53A 107.5 . . ?
N52A C53A H53A 107.5 . . ?
C61A C53A H53A 107.5 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 128.7(7) . . ?
C59A C54A C53A 111.3(7) . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A C60A 130.7(7) . . ?
C54A C59A C60A 109.3(7) . . ?
C59A C60A C61A 103.4(10) . . ?
C59A C60A H60A 111.1 . . ?
C61A C60A H60A 111.1 . . ?
C59A C60A H60B 111.1 . . ?
C61A C60A H60B 111.1 . . ?
H60A C60A H60B 109.0 . . ?
O62A C61A C60A 110.3(11) . . ?
O62A C61A C53A 106.0(11) . . ?
C60A C61A C53A 103.8(10) . . ?
O62A C61A H61A 112.1 . . ?
C60A C61A H61A 112.1 . . ?
C53A C61A H61A 112.1 . . ?
C63A O62A C61A 113.3(12) . . ?
O64A C63A O62A 126.7(14) . . ?
O64A C63A C67A 121.9(13) . . ?
O62A C63A C67A 111.2(11) . . ?
C66A N65A C70A 120.0 . . ?
C66A N65A Zn1A 116.6(5) . 1_455 ?
C70A N65A Zn1A 123.4(5) . 1_455 ?
N65A C66A C67A 120.0 . . ?
N65A C66A H66A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A C63A 125.1(7) . . ?
C66A C67A C63A 114.6(8) . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A N65A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
N65A C70A H70A 120.0 . . ?
O72A N71A O73A 110(2) . . ?
O72A N71A O74A 118.6(19) . . ?
O73A N71A O74A 131(2) . . ?
N71A O72A Zn1A 107.8(15) . . ?
O77A N76A O79A 112.0(18) . . ?
O77A N76A O78A 125(2) . . ?
O79A N76A O78A 123(2) . . ?
N76A O77A Zn1A 116.8(13) . . ?
N23B Zn1B N44B 108.3(4) . 1_545 ?
N23B Zn1B O77B 108.8(6) . . ?
N44B Zn1B O77B 102.4(6) 1_545 . ?
N23B Zn1B O72B 100.7(6) . . ?
N44B Zn1B O72B 139.7(6) 1_545 . ?
O77B Zn1B O72B 93.8(7) . . ?
N23B Zn1B O74B 147.9(6) . . ?
N44B Zn1B O74B 84.7(5) 1_545 . ?
O77B Zn1B O74B 96.2(7) . . ?
O72B Zn1B O74B 56.8(7) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C7B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 126.3(8) . . ?
C4B C3B C8B 113.3(8) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C29B 122.4(7) . . ?
C6B C5B C29B 117.5(7) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C50B 124.8(8) . . ?
C2B C7B C50B 115.1(8) . . ?
O9B C8B N10B 123.9(14) . . ?
O9B C8B C3B 120.8(14) . . ?
N10B C8B C3B 115.0(13) . . ?
C8B N10B C11B 121.0(16) . . ?
C8B N10B H10B 119.5 . . ?
C11B N10B H10B 119.5 . . ?
C12B C11B C19B 112.6(18) . . ?
C12B C11B N10B 112.2(15) . . ?
C19B C11B N10B 112.9(16) . . ?
C12B C11B H11B 106.2 . . ?
C19B C11B H11B 106.2 . . ?
N10B C11B H11B 106.2 . . ?
C11B C12B C13B 129.7(12) . . ?
C11B C12B C17B 109.8(13) . . ?
C13B C12B C17B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 132.2(11) . . ?
C12B C17B C18B 107.8(11) . . ?
C17B C18B C19B 104.6(15) . . ?
C17B C18B H18B 110.8 . . ?
C19B C18B H18B 110.8 . . ?
C17B C18B H18C 110.8 . . ?
C19B C18B H18C 110.8 . . ?
H18B C18B H18C 108.9 . . ?
C11B C19B O20B 109.7(14) . . ?
C11B C19B C18B 98.3(16) . . ?
O20B C19B C18B 106.2(16) . . ?
C11B C19B H19B 113.8 . . ?
O20B C19B H19B 113.8 . . ?
C18B C19B H19B 113.8 . . ?
C21B O20B C19B 111.4(14) . . ?
O22B C21B O20B 133.5(15) . . ?
O22B C21B C25B 115.8(16) . . ?
O20B C21B C25B 110.6(13) . . ?
C24B N23B C28B 120.0 . . ?
C24B N23B Zn1B 116.7(5) . . ?
C28B N23B Zn1B 122.9(5) . . ?
C25B C24B N23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
N23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B C21B 115.6(10) . . ?
C26B C25B C21B 121.9(11) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B N23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
N23B C28B H28B 120.0 . . ?
O30B C29B N31B 122.5(15) . . ?
O30B C29B C5B 121.4(13) . . ?
N31B C29B C5B 116.1(12) . . ?
C29B N31B C32B 121.2(12) . . ?
C29B N31B H31B 119.4 . . ?
C32B N31B H31B 119.4 . . ?
N31B C32B C33B 114.6(12) . . ?
N31B C32B C40B 111.7(11) . . ?
C33B C32B C40B 100.9(9) . . ?
N31B C32B H32B 109.8 . . ?
C33B C32B H32B 109.8 . . ?
C40B C32B H32B 109.8 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C32B 130.2(7) . . ?
C38B C33B C32B 109.8(7) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B C39B 128.4(8) . . ?
C33B C38B C39B 111.6(8) . . ?
C38B C39B C40B 104.8(12) . . ?
C38B C39B H39C 110.8 . . ?
C40B C39B H39C 110.8 . . ?
C38B C39B H39D 110.8 . . ?
C40B C39B H39D 110.8 . . ?
H39C C39B H39D 108.9 . . ?
O41B C40B C39B 111.9(12) . . ?
O41B C40B C32B 103.9(12) . . ?
C39B C40B C32B 97.0(11) . . ?
O41B C40B H40B 114.1 . . ?
C39B C40B H40B 114.1 . . ?
C32B C40B H40B 114.1 . . ?
C42B O41B C40B 111.7(13) . . ?
O43B C42B O41B 124.7(15) . . ?
O43B C42B C48B 126.3(16) . . ?
O41B C42B C48B 108.9(14) . . ?
C45B N44B C49B 120.0 . . ?
C45B N44B Zn1B 125.1(6) . 1_565 ?
C49B N44B Zn1B 114.0(6) . 1_565 ?
C46B C45B N44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
N44B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B C42B 114.4(11) . . ?
C47B C48B C42B 125.4(10) . . ?
C48B C49B N44B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
N44B C49B H49B 120.0 . . ?
O51B C50B N52B 119.5(13) . . ?
O51B C50B C7B 125.8(13) . . ?
N52B C50B C7B 113.9(12) . . ?
C50B N52B C53B 122.8(11) . . ?
C50B N52B H52B 118.6 . . ?
C53B N52B H52B 118.6 . . ?
N52B C53B C54B 122.6(12) . . ?
N52B C53B C61B 114.5(12) . . ?
C54B C53B C61B 103.2(10) . . ?
N52B C53B H53B 105.0 . . ?
C54B C53B H53B 105.0 . . ?
C61B C53B H53B 105.0 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 129.7(8) . . ?
C59B C54B C53B 110.2(8) . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C54B 120.0 . . ?
C58B C59B C60B 130.1(9) . . ?
C54B C59B C60B 109.8(9) . . ?
C61B C60B C59B 106.8(15) . . ?
C61B C60B H60C 110.4 . . ?
C59B C60B H60C 110.4 . . ?
C61B C60B H60D 110.4 . . ?
C59B C60B H60D 110.4 . . ?
H60C C60B H60D 108.6 . . ?
C60B C61B O62B 109.3(14) . . ?
C60B C61B C53B 102.2(13) . . ?
O62B C61B C53B 101.1(12) . . ?
C60B C61B H61B 114.3 . . ?
O62B C61B H61B 114.3 . . ?
C53B C61B H61B 114.3 . . ?
C63B O62B C61B 114.1(12) . . ?
O64B C63B O62B 125.0(12) . . ?
O64B C63B C67B 122.6(14) . . ?
O62B C63B C67B 112.3(11) . . ?
C66B N65B C70B 120.0 . . ?
N65B C66B C67B 120.0 . . ?
N65B C66B H66B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B C63B 123.6(8) . . ?
C68B C67B C63B 116.2(8) . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C70B N65B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
N65B C70B H70B 120.0 . . ?
O72B N71B O74B 121.9(18) . . ?
O72B N71B O73B 110.7(19) . . ?
O74B N71B O73B 126(2) . . ?
N71B O72B Zn1B 94.1(13) . . ?
N71B O74B Zn1B 87.1(14) . . ?
O79B N76B O77B 119.2(19) . . ?
O79B N76B O78B 127(2) . . ?
O77B N76B O78B 109.2(19) . . ?
N76B O77B Zn1B 110.0(14) . . ?
O12C Zn1C O11C 97.5(7) . . ?
O12C Zn1C O3C 109.3(8) . . ?
O11C Zn1C O3C 105.9(7) . . ?
O12C Zn1C O7C 107.8(7) . . ?
O11C Zn1C O7C 97.8(6) . . ?
O3C Zn1C O7C 132.4(6) . . ?
O12C Zn1C O9C 90.5(7) . . ?
O11C Zn1C O9C 155.7(6) . . ?
O3C Zn1C O9C 92.8(7) . . ?
O7C Zn1C O9C 58.0(4) . . ?
O12C Zn1C O5C 159.8(7) . . ?
O11C Zn1C O5C 97.5(7) . . ?
O3C Zn1C O5C 53.4(6) . . ?
O7C Zn1C O5C 83.4(6) . . ?
O9C Zn1C O5C 81.1(7) . . ?
O4C N2C O5C 124(2) . . ?
O4C N2C O3C 121.3(19) . . ?
O5C N2C O3C 112.8(18) . . ?
N2C O3C Zn1C 105.3(13) . . ?
N2C O5C Zn1C 87.4(13) . . ?
O8C N6C O7C 117.9(12) . . ?
O8C N6C O9C 128.7(12) . . ?
O7C N6C O9C 113.5(11) . . ?
N6C O7C Zn1C 94.9(8) . . ?
N6C O9C Zn1C 93.6(8) . . ?
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
Zn1A N23A 1.992(9) . ?
Zn1A O77A 1.993(18) . ?
Zn1A O72A 2.060(17) . ?
Zn1A N65A 2.068(7) 1_655 ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.501(13) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C50A 1.433(15) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C29A 1.529(18) . ?
C8A O9A 1.211(18) . ?
C8A N10A 1.43(2) . ?
N10A C11A 1.38(2) . ?
N10A H10A 0.8800 . ?
C11A C12A 1.41(2) . ?
C11A C19A 1.60(3) . ?
C11A H11A 1.0000 . ?
C12A C13A 1.3899 . ?
C12A C17A 1.3901 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.46(3) . ?
C18A C19A 1.51(3) . ?
C18A H18A 0.9900 . ?
C18A H18D 0.9900 . ?
C19A O20A 1.45(2) . ?
C19A H19A 1.0000 . ?
O20A C21A 1.36(2) . ?
C21A O22A 1.13(2) . ?
C21A C25A 1.463(17) . ?
N23A C24A 1.3900 . ?
N23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A O30A 1.16(2) . ?
C29A N31A 1.36(2) . ?
N31A C32A 1.45(2) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.44(2) . ?
C32A C40A 1.46(2) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.40(2) . ?
C33A C38A 1.42(2) . ?
C34A C35A 1.42(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.37(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.40(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.42(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.43(3) . ?
C39A C40A 1.55(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O41A 1.49(2) . ?
C40A H40A 1.0000 . ?
O41A C42A 1.39(2) . ?
C42A O43A 1.14(3) . ?
C42A C46A 1.44(2) . ?
N44A C45A 1.3900 . ?
N44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A O51A 1.283(16) . ?
C50A N52A 1.287(17) . ?
N52A C53A 1.509(16) . ?
N52A H52A 0.8800 . ?
C53A C54A 1.471(15) . ?
C53A C61A 1.57(2) . ?
C53A H53A 1.0000 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.482(15) . ?
C60A C61A 1.496(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O62A 1.466(15) . ?
C61A H61A 1.0000 . ?
O62A C63A 1.296(18) . ?
C63A O64A 1.207(19) . ?
C63A C67A 1.497(15) . ?
N65A C66A 1.3900 . ?
N65A C70A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A H70A 0.9500 . ?
N71A O72A 1.16(3) . ?
N71A O73A 1.26(3) . ?
N71A O74A 1.28(3) . ?
N76A O77A 1.273(13) . ?
N76A O79A 1.275(13) . ?
N76A O78A 1.284(13) . ?
Zn1B N23B 2.011(9) . ?
Zn1B N44B 2.058(8) 1_545 ?
Zn1B O77B 2.08(2) . ?
Zn1B O72B 2.205(16) . ?
Zn1B O74B 2.346(17) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.546(15) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C29B 1.501(17) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C50B 1.492(14) . ?
C8B O9B 1.19(2) . ?
C8B N10B 1.33(2) . ?
N10B C11B 1.56(2) . ?
N10B H10B 0.8800 . ?
C11B C12B 1.37(2) . ?
C11B C19B 1.53(3) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.52(2) . ?
C18B C19B 1.56(3) . ?
C18B H18B 0.9900 . ?
C18B H18C 0.9900 . ?
C19B O20B 1.53(2) . ?
C19B H19B 1.0000 . ?
O20B C21B 1.30(2) . ?
C21B O22B 1.29(2) . ?
C21B C25B 1.495(18) . ?
N23B C24B 1.3900 . ?
N23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B O30B 1.22(2) . ?
C29B N31B 1.35(2) . ?
N31B C32B 1.436(18) . ?
N31B H31B 0.8800 . ?
C32B C33B 1.477(15) . ?
C32B C40B 1.66(2) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.431(17) . ?
C39B C40B 1.57(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O41B 1.44(2) . ?
C40B H40B 1.0000 . ?
O41B C42B 1.34(2) . ?
C42B O43B 1.16(3) . ?
C42B C48B 1.505(13) . ?
N44B C45B 1.3900 . ?
N44B C49B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B O51B 1.245(19) . ?
C50B N52B 1.33(2) . ?
N52B C53B 1.427(15) . ?
N52B H52B 0.8800 . ?
C53B C54B 1.470(15) . ?
C53B C61B 1.65(2) . ?
C53B H53B 1.0000 . ?
C54B C55B 1.3900 . ?
C54B C59B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.53(2) . ?
C60B C61B 1.45(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O62B 1.46(2) . ?
C61B H61B 1.0000 . ?
O62B C63B 1.35(2) . ?
C63B O64B 1.24(2) . ?
C63B C67B 1.509(11) . ?
N65B C66B 1.3900 . ?
N65B C70B 1.3900 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B H70B 0.9500 . ?
N71B O72B 1.23(3) . ?
N71B O74B 1.25(3) . ?
N71B O73B 1.26(2) . ?
N76B O79B 1.247(13) . ?
N76B O77B 1.272(13) . ?
N76B O78B 1.284(13) . ?
Zn1C O12C 1.920(14) . ?
Zn1C O11C 1.975(16) . ?
Zn1C O3C 2.039(16) . ?
Zn1C O7C 2.157(11) . ?
Zn1C O9C 2.183(11) . ?
Zn1C O5C 2.43(2) . ?
N2C O4C 1.19(2) . ?
N2C O5C 1.20(3) . ?
N2C O3C 1.25(3) . ?
N6C O8C 1.253(12) . ?
N6C O7C 1.256(12) . ?
N6C O9C 1.260(12) . ?
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
N31A H31A O4C 0.88 2.17 3.02(2) 161.5 5_565 yes
N52A H52A O9B 0.88 2.14 2.993(16) 164.1 5_455 yes
N31B H31B O9A 0.88 2.12 2.930(15) 153.2 6_664 yes
N52B H52B O8C 0.88 2.27 3.003(17) 140.7 6_554 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
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C8A 178.0(12) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A -178.2(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C50A 173.5(10) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C50A C5A C6A C7A -173.5(10) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C2A C7A C29A 178.3(12) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C29A -178.1(14) . . . . ?
C2A C3A C8A O9A -153.4(12) . . . . ?
C4A C3A C8A O9A 24.7(19) . . . . ?
C2A C3A C8A N10A 32.4(17) . . . . ?
C4A C3A C8A N10A -149.5(11) . . . . ?
O9A C8A N10A C11A 2(3) . . . . ?
C3A C8A N10A C11A 176.0(15) . . . . ?
C8A N10A C11A C12A -146.0(17) . . . . ?
C8A N10A C11A C19A 93.0(19) . . . . ?
N10A C11A C12A C13A 39(2) . . . . ?
C19A C11A C12A C13A 166.6(13) . . . . ?
N10A C11A C12A C17A -133.1(15) . . . . ?
C19A C11A C12A C17A -5.8(17) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A -172.0(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C18A -178(2) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A 173.0(16) . . . . ?
C13A C12A C17A C18A 178.0(18) . . . . ?
C11A C12A C17A C18A -9.0(18) . . . . ?
C16A C17A C18A C19A -162.1(14) . . . . ?
C12A C17A C18A C19A 20.1(19) . . . . ?
C17A C18A C19A O20A 89.1(19) . . . . ?
C17A C18A C19A C11A -22(2) . . . . ?
N10A C11A C19A O20A 37(2) . . . . ?
C12A C11A C19A O20A -91.1(17) . . . . ?
N10A C11A C19A C18A 146.2(17) . . . . ?
C12A C11A C19A C18A 17.7(19) . . . . ?
C18A C19A O20A C21A 158.6(17) . . . . ?
C11A C19A O20A C21A -91.3(19) . . . . ?
C19A O20A C21A O22A 1(3) . . . . ?
C19A O20A C21A C25A 179.6(15) . . . . ?
C28A N23A C24A C25A 0.0 . . . . ?
Zn1A N23A C24A C25A -171.9(9) . . . . ?
N23A C24A C25A C26A 0.0 . . . . ?
N23A C24A C25A C21A -179.6(14) . . . . ?
O22A C21A C25A C26A -167.4(17) . . . . ?
O20A C21A C25A C26A 14(2) . . . . ?
O22A C21A C25A C24A 12(3) . . . . ?
O20A C21A C25A C24A -166.7(12) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C21A C25A C26A C27A 179.6(15) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A N23A 0.0 . . . . ?
C24A N23A C28A C27A 0.0 . . . . ?
Zn1A N23A C28A C27A 171.4(10) . . . . ?
C2A C7A C29A O30A 40(2) . . . . ?
C6A C7A C29A O30A -141.6(14) . . . . ?
C2A C7A C29A N31A -143.9(13) . . . . ?
C6A C7A C29A N31A 34(2) . . . . ?
O30A C29A N31A C32A -7(3) . . . . ?
C7A C29A N31A C32A 177.5(14) . . . . ?
C29A N31A C32A C33A -147.1(16) . . . . ?
C29A N31A C32A C40A 90.7(19) . . . . ?
N31A C32A C33A C34A 33(3) . . . . ?
C40A C32A C33A C34A 162(2) . . . . ?
N31A C32A C33A C38A -146.6(14) . . . . ?
C40A C32A C33A C38A -17.4(17) . . . . ?
C38A C33A C34A C35A 4(3) . . . . ?
C32A C33A C34A C35A -175.6(19) . . . . ?
C33A C34A C35A C36A -5(3) . . . . ?
C34A C35A C36A C37A 4(3) . . . . ?
C35A C36A C37A C38A -2(3) . . . . ?
C34A C33A C38A C37A -1(3) . . . . ?
C32A C33A C38A C37A 178.2(16) . . . . ?
C34A C33A C38A C39A -177.1(16) . . . . ?
C32A C33A C38A C39A 2.4(19) . . . . ?
C36A C37A C38A C33A 0(3) . . . . ?
C36A C37A C38A C39A 175.7(17) . . . . ?
C33A C38A C39A C40A 12.8(17) . . . . ?
C37A C38A C39A C40A -163.2(16) . . . . ?
C33A C32A C40A O41A -88.2(14) . . . . ?
N31A C32A C40A O41A 40.2(18) . . . . ?
C33A C32A C40A C39A 24.6(16) . . . . ?
N31A C32A C40A C39A 152.9(14) . . . . ?
C38A C39A C40A C32A -23.5(17) . . . . ?
C38A C39A C40A O41A 92.4(15) . . . . ?
C32A C40A O41A C42A -165.4(15) . . . . ?
C39A C40A O41A C42A 80.7(18) . . . . ?
C40A O41A C42A O43A 3(3) . . . . ?
C40A O41A C42A C46A -177.4(14) . . . . ?
C49A N44A C45A C46A 0.0 . . . . ?
N44A C45A C46A C47A 0.0 . . . . ?
N44A C45A C46A C42A 175.4(14) . . . . ?
O43A C42A C46A C45A -179.1(16) . . . . ?
O41A C42A C46A C45A 2(2) . . . . ?
O43A C42A C46A C47A -4(3) . . . . ?
O41A C42A C46A C47A 177.1(13) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C42A C46A C47A C48A -175.2(15) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A N44A 0.0 . . . . ?
C45A N44A C49A C48A 0.0 . . . . ?
C4A C5A C50A O51A -153.9(11) . . . . ?
C6A C5A C50A O51A 19.6(16) . . . . ?
C4A C5A C50A N52A 30.6(16) . . . . ?
C6A C5A C50A N52A -155.9(10) . . . . ?
O51A C50A N52A C53A 7(2) . . . . ?
C5A C50A N52A C53A -177.2(11) . . . . ?
C50A N52A C53A C54A -116.6(13) . . . . ?
C50A N52A C53A C61A 124.4(14) . . . . ?
N52A C53A C54A C55A 33.5(14) . . . . ?
C61A C53A C54A C55A 160.6(8) . . . . ?
N52A C53A C54A C59A -146.2(8) . . . . ?
C61A C53A C54A C59A -19.1(10) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C56A -179.7(11) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C57A C58A C59A C60A -179.6(11) . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C53A C54A C59A C58A 179.7(9) . . . . ?
C55A C54A C59A C60A 179.7(9) . . . . ?
C53A C54A C59A C60A -0.6(10) . . . . ?
C58A C59A C60A C61A -159.2(8) . . . . ?
C54A C59A C60A C61A 21.2(11) . . . . ?
C59A C60A C61A O62A 81.2(13) . . . . ?
C59A C60A C61A C53A -31.9(12) . . . . ?
C54A C53A C61A O62A -85.0(10) . . . . ?
N52A C53A C61A O62A 42.0(14) . . . . ?
C54A C53A C61A C60A 31.2(12) . . . . ?
N52A C53A C61A C60A 158.2(11) . . . . ?
C60A C61A O62A C63A 74.6(15) . . . . ?
C53A C61A O62A C63A -173.6(11) . . . . ?
C61A O62A C63A O64A 8(2) . . . . ?
C61A O62A C63A C67A -166.7(10) . . . . ?
C70A N65A C66A C67A 0.0 . . . . ?
Zn1A N65A C66A C67A -178.9(6) 1_455 . . . ?
N65A C66A C67A C68A 0.0 . . . . ?
N65A C66A C67A C63A -174.2(10) . . . . ?
O64A C63A C67A C68A -165.9(12) . . . . ?
O62A C63A C67A C68A 8.9(16) . . . . ?
O64A C63A C67A C66A 8.0(18) . . . . ?
O62A C63A C67A C66A -177.2(9) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C63A C67A C68A C69A 173.6(11) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A N65A 0.0 . . . . ?
C66A N65A C70A C69A 0.0 . . . . ?
Zn1A N65A C70A C69A 178.8(7) 1_455 . . . ?
O73A N71A O72A Zn1A -170.8(18) . . . . ?
O74A N71A O72A Zn1A 2(3) . . . . ?
O79A N76A O77A Zn1A -15.5(12) . . . . ?
O78A N76A O77A Zn1A 164.1(12) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C8B 172.2(11) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C8B C3B C4B C5B -173.1(9) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C29B 176.8(10) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C29B C5B C6B C7B -177.0(10) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C7B C50B -176.2(11) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B C7B C50B 176.5(10) . . . . ?
C2B C3B C8B O9B -152.9(11) . . . . ?
C4B C3B C8B O9B 19.8(16) . . . . ?
C2B C3B C8B N10B 33.7(16) . . . . ?
C4B C3B C8B N10B -153.7(11) . . . . ?
O9B C8B N10B C11B 9(3) . . . . ?
C3B C8B N10B C11B -177.8(14) . . . . ?
C8B N10B C11B C12B -146.7(18) . . . . ?
C8B N10B C11B C19B 85(2) . . . . ?
C19B C11B C12B C13B 162.6(14) . . . . ?
N10B C11B C12B C13B 34(3) . . . . ?
C19B C11B C12B C17B -9(2) . . . . ?
N10B C11B C12B C17B -137.9(15) . . . . ?
C11B C12B C13B C14B -171(2) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C15B C16B C17B C18B -178(2) . . . . ?
C11B C12B C17B C16B 172.7(17) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C18B -8.8(17) . . . . ?
C13B C12B C17B C18B 178.5(16) . . . . ?
C16B C17B C18B C19B -159.4(14) . . . . ?
C12B C17B C18B C19B 22.4(17) . . . . ?
C12B C11B C19B O20B -88.7(19) . . . . ?
N10B C11B C19B O20B 40(2) . . . . ?
C12B C11B C19B C18B 22(2) . . . . ?
N10B C11B C19B C18B 150.2(16) . . . . ?
C17B C18B C19B C11B -25.0(18) . . . . ?
C17B C18B C19B O20B 88.3(17) . . . . ?
C11B C19B O20B C21B -92.7(18) . . . . ?
C18B C19B O20B C21B 162.0(15) . . . . ?
C19B O20B C21B O22B 0(3) . . . . ?
C19B O20B C21B C25B -175.7(13) . . . . ?
C28B N23B C24B C25B 0.0 . . . . ?
Zn1B N23B C24B C25B 172.7(9) . . . . ?
N23B C24B C25B C26B 0.0 . . . . ?
N23B C24B C25B C21B 162.5(15) . . . . ?
O22B C21B C25B C24B 37.0(19) . . . . ?
O20B C21B C25B C24B -146.5(12) . . . . ?
O22B C21B C25B C26B -160.9(12) . . . . ?
O20B C21B C25B C26B 15.7(19) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C21B C25B C26B C27B -161.4(16) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B N23B 0.0 . . . . ?
C24B N23B C28B C27B 0.0 . . . . ?
Zn1B N23B C28B C27B -172.2(10) . . . . ?
C4B C5B C29B O30B -152.2(12) . . . . ?
C6B C5B C29B O30B 24.7(18) . . . . ?
C4B C5B C29B N31B 26.0(16) . . . . ?
C6B C5B C29B N31B -157.1(10) . . . . ?
O30B C29B N31B C32B -1(2) . . . . ?
C5B C29B N31B C32B -179.0(11) . . . . ?
C29B N31B C32B C33B -124.9(14) . . . . ?
C29B N31B C32B C40B 121.2(14) . . . . ?
N31B C32B C33B C34B 35.0(14) . . . . ?
C40B C32B C33B C34B 155.2(9) . . . . ?
N31B C32B C33B C38B -147.5(9) . . . . ?
C40B C32B C33B C38B -27.3(11) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B 177.3(11) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C36B C37B C38B C39B 177.4(12) . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B -177.8(9) . . . . ?
C34B C33B C38B C39B -177.8(10) . . . . ?
C32B C33B C38B C39B 4.4(11) . . . . ?
C37B C38B C39B C40B -155.3(9) . . . . ?
C33B C38B C39B C40B 22.3(13) . . . . ?
C38B C39B C40B O41B 72.4(15) . . . . ?
C38B C39B C40B C32B -35.6(13) . . . . ?
N31B C32B C40B O41B 44.6(15) . . . . ?
C33B C32B C40B O41B -77.6(12) . . . . ?
N31B C32B C40B C39B 159.3(12) . . . . ?
C33B C32B C40B C39B 37.1(13) . . . . ?
C39B C40B O41B C42B 78.7(17) . . . . ?
C32B C40B O41B C42B -177.7(12) . . . . ?
C40B O41B C42B O43B 10(2) . . . . ?
C40B O41B C42B C48B -166.7(12) . . . . ?
C49B N44B C45B C46B 0.0 . . . . ?
Zn1B N44B C45B C46B -168.1(8) 1_565 . . . ?
N44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C47B C48B C42B 173.6(14) . . . . ?
O43B C42B C48B C49B 0(2) . . . . ?
O41B C42B C48B C49B 177.1(10) . . . . ?
O43B C42B C48B C47B -173.8(17) . . . . ?
O41B C42B C48B C47B 3.2(19) . . . . ?
C47B C48B C49B N44B 0.0 . . . . ?
C42B C48B C49B N44B -174.3(13) . . . . ?
C45B N44B C49B C48B 0.0 . . . . ?
Zn1B N44B C49B C48B 169.4(7) 1_565 . . . ?
C6B C7B C50B O51B -139.8(14) . . . . ?
C2B C7B C50B O51B 43.9(19) . . . . ?
C6B C7B C50B N52B 29.8(17) . . . . ?
C2B C7B C50B N52B -146.6(10) . . . . ?
O51B C50B N52B C53B -19(2) . . . . ?
C7B C50B N52B C53B 171.2(12) . . . . ?
C50B N52B C53B C54B -136.8(14) . . . . ?
C50B N52B C53B C61B 97.1(16) . . . . ?
N52B C53B C54B C55B 31.7(19) . . . . ?
C61B C53B C54B C55B 162.6(10) . . . . ?
N52B C53B C54B C59B -149.7(11) . . . . ?
C61B C53B C54B C59B -18.7(12) . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C56B 178.5(13) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C57B C58B C59B C60B 177.1(15) . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C53B C54B C59B C58B -178.8(11) . . . . ?
C55B C54B C59B C60B -177.7(12) . . . . ?
C53B C54B C59B C60B 3.6(12) . . . . ?
C58B C59B C60B C61B -161.8(11) . . . . ?
C54B C59B C60B C61B 15.6(16) . . . . ?
C59B C60B C61B O62B 81.2(16) . . . . ?
C59B C60B C61B C53B -25.3(16) . . . . ?
N52B C53B C61B C60B 162.9(13) . . . . ?
C54B C53B C61B C60B 27.2(15) . . . . ?
N52B C53B C61B O62B 50.1(15) . . . . ?
C54B C53B C61B O62B -85.5(12) . . . . ?
C60B C61B O62B C63B 84.7(17) . . . . ?
C53B C61B O62B C63B -168.0(12) . . . . ?
C61B O62B C63B O64B 6(2) . . . . ?
C61B O62B C63B C67B -178.6(12) . . . . ?
C70B N65B C66B C67B 0.0 . . . . ?
N65B C66B C67B C68B 0.0 . . . . ?
N65B C66B C67B C63B 175.3(12) . . . . ?
O64B C63B C67B C66B 176.8(13) . . . . ?
O62B C63B C67B C66B 1.6(17) . . . . ?
O64B C63B C67B C68B -8(2) . . . . ?
O62B C63B C67B C68B 177.0(10) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C63B C67B C68B C69B -175.6(11) . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B N65B 0.0 . . . . ?
C66B N65B C70B C69B 0.0 . . . . ?
O74B N71B O72B Zn1B -5(2) . . . . ?
O73B N71B O72B Zn1B -173.2(17) . . . . ?
O72B N71B O74B Zn1B 5(2) . . . . ?
O73B N71B O74B Zn1B 171(2) . . . . ?
O79B N76B O77B Zn1B 1(3) . . . . ?
O78B N76B O77B Zn1B 160.3(19) . . . . ?
O4C N2C O3C Zn1C 175.9(18) . . . . ?
O5C N2C O3C Zn1C 11(2) . . . . ?
O4C N2C O5C Zn1C -173(2) . . . . ?
O3C N2C O5C Zn1C -9.0(19) . . . . ?
O8C N6C O7C Zn1C -177.6(8) . . . . ?
O9C N6C O7C Zn1C 2.5(9) . . . . ?
O8C N6C O9C Zn1C 177.6(9) . . . . ?
O7C N6C O9C Zn1C -2.5(9) . . . . ?
