# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pz190507Zn1
_database_code_depnum_ccdc_archive 'CCDC 1955796'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H118.50 N24 O19.25 Zn'
_chemical_formula_weight         1693.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5889(6)
_cell_length_b                   15.9560(7)
_cell_length_c                   19.7600(8)
_cell_angle_alpha                86.233(2)
_cell_angle_beta                 71.563(2)
_cell_angle_gamma                68.105(2)
_cell_volume                     4318.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.07

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1805
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.036
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.264
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.909
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            117332
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16921
_reflns_number_gt                12524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1319P)²+2.8824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16921
_refine_ls_number_parameters     1166
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2178
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45125(3) 0.33685(2) 0.44750(2) 0.02301(13) Uani 1 1 d . . . . .
O1S O 0.34799(17) 0.46231(16) 0.43902(13) 0.0299(5) Uani 1 1 d D . . . .
H1 H 0.320(3) 0.500(3) 0.4782(16) 0.068(15) Uiso 1 1 d D . . . .
H2 H 0.369(3) 0.501(3) 0.409(2) 0.063(15) Uiso 1 1 d D . . . .
O2S O 0.2616(2) 0.1012(3) 0.33601(18) 0.0773(12) Uani 1 1 d G . . . .
H2SA H 0.237972 0.118542 0.381205 0.116 Uiso 1 1 d G U . . .
H2SB H 0.320646 0.063225 0.330583 0.116 Uiso 1 1 d G U . . .
O3S O 0.8246(2) 0.1980(3) 0.1663(2) 0.1023(16) Uani 1 1 d G . . . .
H3SA H 0.831740 0.145627 0.184388 0.153 Uiso 1 1 d G U . . .
H3SB H 0.824596 0.231517 0.199114 0.153 Uiso 1 1 d G U . . .
N1 N 0.45862(19) 0.35736(18) 0.54542(13) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.32799(19) 0.31413(18) 0.62089(14) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.3625(2) 0.27141(18) 0.49672(14) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.3601(2) 0.20070(19) 0.39256(14) 0.0267(6) Uani 1 1 d . . . . .
N5 N 0.4842(2) 0.26590(18) 0.35555(14) 0.0264(6) Uani 1 1 d . . . . .
N6 N 0.6302(2) 0.29000(19) 0.28346(13) 0.0265(6) Uani 1 1 d . . . . .
N7 N 0.58249(19) 0.34933(18) 0.40501(13) 0.0233(5) Uani 1 1 d . . . . .
N8 N 0.59101(18) 0.41217(17) 0.50984(13) 0.0212(5) Uani 1 1 d . . . . .
N9 N 0.2024(2) 0.1993(2) 0.64190(15) 0.0311(6) Uani 1 1 d . . . . .
N10 N 0.2081(2) 0.14795(19) 0.50402(15) 0.0280(6) Uani 1 1 d . . . . .
N11 N 0.4517(2) 0.1251(2) 0.23712(15) 0.0324(6) Uani 1 1 d . . . . .
N12 N 0.6119(2) 0.1809(2) 0.17215(15) 0.0354(7) Uani 1 1 d . . . . .
N13 N 0.8001(2) 0.3516(2) 0.26827(14) 0.0282(6) Uani 1 1 d . . . . .
N14 N 0.76263(19) 0.44191(19) 0.40174(13) 0.0245(6) Uani 1 1 d . . . . .
N15 N 0.52607(19) 0.45702(19) 0.66848(13) 0.0246(6) Uani 1 1 d . . . . .
N16 N 0.3580(2) 0.4139(2) 0.73583(13) 0.0275(6) Uani 1 1 d . . . . .
N17 N 0.1202(3) 0.1037(3) 0.69235(18) 0.0524(9) Uani 1 1 d D . . . .
N18 N 0.0901(2) 0.0886(2) 0.55683(17) 0.0383(7) Uani 1 1 d . . . . .
N19 N 0.4972(3) 0.0325(2) 0.13575(16) 0.0427(8) Uani 1 1 d . . . . .
N20 N 0.6390(3) 0.1118(3) 0.06360(17) 0.0523(9) Uani 1 1 d . . . . .
N21 N 0.9515(2) 0.3661(2) 0.22831(15) 0.0373(7) Uani 1 1 d . . . . .
N22 N 0.88814(19) 0.4929(2) 0.34635(14) 0.0286(6) Uani 1 1 d . . . . .
N23 N 0.5286(2) 0.4941(2) 0.77965(14) 0.0352(7) Uani 1 1 d . . . . .
N24 N 0.3394(2) 0.4832(2) 0.84282(14) 0.0369(7) Uani 1 1 d . . . . .
C1 C 0.5163(2) 0.3979(2) 0.55751(16) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.4855(2) 0.4217(2) 0.63275(15) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.4086(2) 0.3952(2) 0.66583(16) 0.0224(6) Uani 1 1 d . . . . .
C4 C 0.3930(2) 0.3527(2) 0.60974(16) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.3169(2) 0.2741(2) 0.56870(16) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.2524(2) 0.2241(2) 0.58070(17) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.2608(2) 0.1938(2) 0.51434(17) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.3315(2) 0.2225(2) 0.46170(17) 0.0255(7) Uani 1 1 d . . . . .
C9 C 0.4321(2) 0.2183(2) 0.34433(17) 0.0277(7) Uani 1 1 d . . . . .
C10 C 0.4748(3) 0.1811(2) 0.27097(17) 0.0289(7) Uani 1 1 d . . . . .
C11 C 0.5547(3) 0.2043(2) 0.24002(17) 0.0291(7) Uani 1 1 d . . . . .
C12 C 0.5603(2) 0.2577(2) 0.29433(16) 0.0265(7) Uani 1 1 d . . . . .
C13 C 0.6404(2) 0.3318(2) 0.33510(16) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.7192(2) 0.3638(2) 0.32532(16) 0.0244(6) Uani 1 1 d . . . . .
C15 C 0.7058(2) 0.4007(2) 0.39040(16) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.6210(2) 0.3889(2) 0.44089(16) 0.0206(6) Uani 1 1 d . . . . .
C17 C 0.4841(2) 0.4677(2) 0.73844(17) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.3921(3) 0.4549(2) 0.77156(16) 0.0294(7) Uani 1 1 d . . . . .
C19 C 0.6031(3) 0.5299(3) 0.73966(19) 0.0384(9) Uani 1 1 d . . . . .
H19A H 0.582203 0.565650 0.700895 0.046 Uiso 1 1 calc R U . . .
H19B H 0.664731 0.478666 0.717285 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6212(3) 0.5884(4) 0.7857(2) 0.0565(12) Uani 1 1 d D . . . .
H20A H 0.560231 0.639656 0.809368 0.068 Uiso 0.475(7) 1 calc R U P A 1
H20B H 0.646562 0.552936 0.822937 0.068 Uiso 0.475(7) 1 calc R U P A 1
H20C H 0.640378 0.634475 0.755432 0.068 Uiso 0.525(7) 1 calc R U P A 2
H20D H 0.558419 0.621122 0.822630 0.068 Uiso 0.525(7) 1 calc R U P A 2
O1 O 0.6877(5) 0.6189(4) 0.7414(3) 0.053(2) Uani 0.475(7) 1 d D . P A 1
C21 C 0.7197(8) 0.6666(7) 0.7794(6) 0.059(3) Uani 0.475(7) 1 d D . P A 1
H21A H 0.744974 0.707832 0.747933 0.089 Uiso 0.475(7) 1 calc R U P A 1
H21B H 0.771364 0.623612 0.796425 0.089 Uiso 0.475(7) 1 calc R U P A 1
H21C H 0.664999 0.701460 0.820393 0.089 Uiso 0.475(7) 1 calc R U P A 1
O1' O 0.6865(4) 0.5506(4) 0.8185(3) 0.0560(19) Uani 0.525(7) 1 d D . P A 2
C21' C 0.7238(9) 0.6127(8) 0.8383(7) 0.082(4) Uani 0.525(7) 1 d . . P A 2
H21D H 0.765684 0.582269 0.867498 0.123 Uiso 0.525(7) 1 calc R U P A 2
H21E H 0.669294 0.665481 0.865732 0.123 Uiso 0.525(7) 1 calc R U P A 2
H21F H 0.761631 0.632285 0.795027 0.123 Uiso 0.525(7) 1 calc R U P A 2
C22 C 0.5538(3) 0.4323(3) 0.8338(2) 0.0493(10) Uani 1 1 d . . . . .
H22A H 0.493690 0.425541 0.865717 0.059 Uiso 1 1 calc R U . . .
H22B H 0.578431 0.460090 0.863145 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6286(4) 0.3396(4) 0.8060(3) 0.0648(13) Uani 1 1 d . . . . .
H23A H 0.684115 0.344470 0.766388 0.078 Uiso 1 1 calc R U . . .
H23B H 0.653566 0.307364 0.844442 0.078 Uiso 1 1 calc R U . . .
O2 O 0.5831(3) 0.2923(3) 0.7815(2) 0.0798(11) Uani 1 1 d . . . . .
C24 C 0.6370(11) 0.2031(10) 0.7436(8) 0.082(4) Uani 0.5 1 d . U P B 1
H24A H 0.591826 0.181798 0.731747 0.124 Uiso 0.5 1 calc R U P B 1
H24B H 0.668972 0.160385 0.774207 0.124 Uiso 0.5 1 calc R U P B 1
H24C H 0.686291 0.207380 0.699627 0.124 Uiso 0.5 1 calc R U P B 1
C24' C 0.6562(10) 0.2034(9) 0.7644(8) 0.076(3) Uani 0.5 1 d . U P B 2
H24D H 0.695512 0.190842 0.796611 0.114 Uiso 0.5 1 calc R U P B 2
H24E H 0.698110 0.199252 0.714896 0.114 Uiso 0.5 1 calc R U P B 2
H24F H 0.624999 0.159081 0.769906 0.114 Uiso 0.5 1 calc R U P B 2
C25 C 0.3180(3) 0.5780(3) 0.86344(18) 0.0387(9) Uani 1 1 d . . . . .
H25A H 0.251174 0.615361 0.863171 0.046 Uiso 1 1 calc R U . . .
H25B H 0.363485 0.600229 0.826869 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3258(4) 0.5921(3) 0.9355(2) 0.0542(11) Uani 1 1 d . . . . .
H26A H 0.386776 0.545815 0.940173 0.065 Uiso 1 1 calc R U . . .
H26B H 0.329065 0.652309 0.939254 0.065 Uiso 1 1 calc R U . . .
O3 O 0.2474(4) 0.5864(3) 0.99078(17) 0.0936(15) Uani 1 1 d D . . . .
C27 C 0.2687(9) 0.5934(9) 1.0572(7) 0.073(2) Uani 0.5 1 d D U P C 1
H27A H 0.215253 0.589790 1.098354 0.109 Uiso 0.5 1 calc R U P C 1
H27B H 0.329433 0.543784 1.056837 0.109 Uiso 0.5 1 calc R U P C 1
H27C H 0.275707 0.651420 1.060643 0.109 Uiso 0.5 1 calc R U P C 1
C27' C 0.2273(9) 0.6205(9) 1.0615(7) 0.073(2) Uani 0.5 1 d D U P C 2
H27D H 0.169660 0.610983 1.093530 0.109 Uiso 0.5 1 calc R U P C 2
H27E H 0.283290 0.588660 1.078249 0.109 Uiso 0.5 1 calc R U P C 2
H27F H 0.215088 0.685402 1.061189 0.109 Uiso 0.5 1 calc R U P C 2
C28 C 0.2564(3) 0.4541(3) 0.87304(19) 0.0446(10) Uani 1 1 d . . . . .
H28A H 0.218596 0.465440 0.839203 0.054 Uiso 1 1 calc R U . . .
H28B H 0.212898 0.490220 0.918157 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2894(4) 0.3569(4) 0.8872(2) 0.0569(12) Uani 1 1 d . . . . .
H29A H 0.333772 0.321501 0.842012 0.068 Uiso 1 1 calc R U . . .
H29B H 0.327092 0.346287 0.921037 0.068 Uiso 1 1 calc R U . . .
O4 O 0.2125(3) 0.3240(3) 0.91605(19) 0.0752(11) Uani 1 1 d . . . . .
C30 C 0.1677(5) 0.3176(5) 0.8649(4) 0.098(2) Uani 1 1 d . . . . .
H30A H 0.125430 0.283335 0.883869 0.147 Uiso 1 1 calc R U . . .
H30B H 0.218170 0.286659 0.820602 0.147 Uiso 1 1 calc R U . . .
H30C H 0.128798 0.378526 0.855041 0.147 Uiso 1 1 calc R U . . .
C31 C 0.1583(3) 0.1455(2) 0.63309(19) 0.0328(8) Uani 1 1 d . . . . .
C32 C 0.1519(2) 0.1288(2) 0.56327(19) 0.0301(7) Uani 1 1 d . . . . .
C33 C 0.1517(4) 0.0032(4) 0.6817(3) 0.0721(15) Uani 1 1 d . . . . .
H33A H 0.133470 -0.010299 0.641134 0.087 Uiso 1 1 calc R U . . .
H33B H 0.116706 -0.019968 0.725007 0.087 Uiso 1 1 calc R U . . .
C34 C 0.2619(6) -0.0460(5) 0.6666(5) 0.108(2) Uani 1 1 d . . . . .
H34A H 0.282681 -0.027289 0.703639 0.129 Uiso 1 1 calc R U . . .
H34B H 0.278712 -0.112303 0.667205 0.129 Uiso 1 1 calc R U . . .
O5 O 0.3099(3) -0.0226(3) 0.5977(3) 0.1141(18) Uani 1 1 d D . . . .
C35 C 0.4126(7) -0.0662(12) 0.5619(9) 0.112(3) Uani 0.5 1 d D U P D 1
H35A H 0.430186 -0.039985 0.515718 0.169 Uiso 0.5 1 calc R U P D 1
H35B H 0.448928 -0.057138 0.591423 0.169 Uiso 0.5 1 calc R U P D 1
H35C H 0.428869 -0.131073 0.554312 0.169 Uiso 0.5 1 calc R U P D 1
C35' C 0.4098(8) -0.0479(13) 0.5933(10) 0.112(3) Uani 0.5 1 d D U P D 2
H35D H 0.445870 -0.033083 0.546737 0.169 Uiso 0.5 1 calc R U P D 2
H35E H 0.414080 -0.014858 0.631403 0.169 Uiso 0.5 1 calc R U P D 2
H35F H 0.437976 -0.113097 0.598607 0.169 Uiso 0.5 1 calc R U P D 2
C39 C -0.0118(3) 0.1247(3) 0.6014(2) 0.0445(9) Uani 1 1 d . . . . .
H39A H -0.015671 0.137221 0.650888 0.053 Uiso 1 1 calc R U . . .
H39B H -0.041242 0.079105 0.602484 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0689(3) 0.2115(4) 0.5728(3) 0.0649(13) Uani 1 1 d . . . . .
H40A H -0.039815 0.257246 0.571908 0.078 Uiso 1 1 calc R U . . .
H40B H -0.065192 0.199084 0.523341 0.078 Uiso 1 1 calc R U . . .
O8 O -0.1649(2) 0.2446(3) 0.6153(2) 0.0741(10) Uani 1 1 d . . . . .
C41 C -0.2202(5) 0.3275(6) 0.5904(4) 0.111(3) Uani 1 1 d . . . . .
H41A H -0.289289 0.345546 0.618202 0.167 Uiso 1 1 calc R U . . .
H41B H -0.211867 0.318450 0.539774 0.167 Uiso 1 1 calc R U . . .
H41C H -0.197089 0.375122 0.596136 0.167 Uiso 1 1 calc R U . . .
C42 C 0.1079(3) 0.0513(3) 0.4854(2) 0.0474(10) Uani 1 1 d . . . . .
H42A H 0.050098 0.039735 0.484679 0.057 Uiso 1 1 calc R U . . .
H42B H 0.117225 0.096593 0.449914 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1938(5) -0.0329(3) 0.4647(3) 0.0769(16) Uani 1 1 d D . . . .
H43A H 0.210074 -0.052486 0.414159 0.092 Uiso 0.720(9) 1 calc R U P E 1
H43B H 0.250962 -0.026106 0.471813 0.092 Uiso 0.720(9) 1 calc R U P E 1
H43C H 0.189416 -0.060926 0.423268 0.092 Uiso 0.280(9) 1 calc R U P E 2
H43D H 0.250767 -0.014699 0.446294 0.092 Uiso 0.280(9) 1 calc R U P E 2
O7 O 0.1623(6) -0.0963(3) 0.5131(4) 0.090(2) Uani 0.720(9) 1 d D . P E 1
C44 C 0.2455(8) -0.1771(7) 0.5093(7) 0.114(3) Uani 0.720(9) 1 d D U P E 1
H44A H 0.223885 -0.226916 0.527413 0.171 Uiso 0.720(9) 1 calc R U P E 1
H44B H 0.281948 -0.167328 0.538284 0.171 Uiso 0.720(9) 1 calc R U P E 1
H44C H 0.287454 -0.192203 0.459478 0.171 Uiso 0.720(9) 1 calc R U P E 1
O7' O 0.2184(16) -0.1028(8) 0.5103(9) 0.090(2) Uani 0.280(9) 1 d D . P E 2
C44' C 0.3155(17) -0.1699(18) 0.4909(18) 0.114(3) Uani 0.280(9) 1 d D U P E 2
H44D H 0.315931 -0.222756 0.519194 0.171 Uiso 0.280(9) 1 calc R U P E 2
H44E H 0.359271 -0.144540 0.500427 0.171 Uiso 0.280(9) 1 calc R U P E 2
H44F H 0.337538 -0.188009 0.440008 0.171 Uiso 0.280(9) 1 calc R U P E 2
C45 C 0.5099(3) 0.0972(2) 0.17124(18) 0.0324(8) Uani 1 1 d . . . . .
C46 C 0.5862(3) 0.1323(3) 0.13538(18) 0.0367(8) Uani 1 1 d . . . . .
C47 C 0.4050(4) 0.0187(3) 0.1653(2) 0.0560(11) Uani 1 1 d . . . . .
H47A H 0.392246 0.010649 0.217220 0.067 Uiso 1 1 calc R U . . .
H47B H 0.410550 -0.037442 0.142637 0.067 Uiso 1 1 calc R U . . .
C48 C 0.3224(4) 0.0950(4) 0.1540(3) 0.0695(14) Uani 1 1 d . . . . .
H48A H 0.260876 0.085149 0.177474 0.083 Uiso 1 1 calc R U . . .
H48B H 0.317352 0.151905 0.175014 0.083 Uiso 1 1 calc R U . . .
O9 O 0.3379(3) 0.1011(3) 0.0792(2) 0.0890(13) Uani 1 1 d D . . . .
C49 C 0.2504(7) 0.1647(8) 0.0727(7) 0.075(2) Uani 0.5 1 d D U P F 1
H49A H 0.197048 0.143966 0.096449 0.112 Uiso 0.5 1 calc R U P F 1
H49B H 0.255992 0.171547 0.022057 0.112 Uiso 0.5 1 calc R U P F 1
H49C H 0.237103 0.223138 0.095227 0.112 Uiso 0.5 1 calc R U P F 1
C49' C 0.2752(8) 0.1842(7) 0.0593(7) 0.075(2) Uani 0.5 1 d D U P F 2
H49D H 0.299917 0.189388 0.007677 0.112 Uiso 0.5 1 calc R U P F 2
H49E H 0.273780 0.235620 0.084759 0.112 Uiso 0.5 1 calc R U P F 2
H49F H 0.209154 0.184090 0.071966 0.112 Uiso 0.5 1 calc R U P F 2
C50 C 0.5827(4) -0.0490(3) 0.1057(2) 0.0593(12) Uani 1 1 d D . . . .
H50A H 0.575214 -0.073423 0.063980 0.071 Uiso 0.601(6) 1 calc R U P G 1
H50B H 0.640829 -0.032462 0.088284 0.071 Uiso 0.601(6) 1 calc R U P G 1
H50C H 0.631921 -0.032385 0.067947 0.071 Uiso 0.399(6) 1 calc R U P G 2
H50D H 0.563834 -0.090288 0.083270 0.071 Uiso 0.399(6) 1 calc R U P G 2
C51 C 0.5991(10) -0.1198(7) 0.1559(6) 0.079(2) Uani 0.601(6) 1 d D . P G 1
H51A H 0.538720 -0.131081 0.180585 0.095 Uiso 0.601(6) 1 calc R U P G 1
H51B H 0.650872 -0.177019 0.131441 0.095 Uiso 0.601(6) 1 calc R U P G 1
O10 O 0.6283(6) -0.0838(5) 0.2046(4) 0.0846(16) Uani 0.601(6) 1 d D . P G 1
C52 C 0.6168(10) -0.1211(9) 0.2729(6) 0.101(3) Uani 0.601(6) 1 d D U P G 1
H52A H 0.648314 -0.098745 0.299386 0.151 Uiso 0.601(6) 1 calc R U P G 1
H52B H 0.646921 -0.187235 0.266758 0.151 Uiso 0.601(6) 1 calc R U P G 1
H52C H 0.547284 -0.102929 0.299500 0.151 Uiso 0.601(6) 1 calc R U P G 1
C51' C 0.6271(14) -0.0979(12) 0.1621(9) 0.079(2) Uani 0.399(6) 1 d D . P G 2
H51C H 0.686022 -0.151322 0.139015 0.095 Uiso 0.399(6) 1 calc R U P G 2
H51D H 0.647569 -0.057058 0.183452 0.095 Uiso 0.399(6) 1 calc R U P G 2
O10' O 0.5616(8) -0.1264(7) 0.2169(6) 0.0846(16) Uani 0.399(6) 1 d D . P G 2
C52' C 0.5851(15) -0.1534(15) 0.2807(8) 0.101(3) Uani 0.399(6) 1 d D U P G 2
H52D H 0.537052 -0.176230 0.312247 0.151 Uiso 0.399(6) 1 calc R U P G 2
H52E H 0.584476 -0.101399 0.304927 0.151 Uiso 0.399(6) 1 calc R U P G 2
H52F H 0.650081 -0.201254 0.269076 0.151 Uiso 0.399(6) 1 calc R U P G 2
C53 C 0.7314(4) 0.1236(4) 0.0383(2) 0.0746(15) Uani 1 1 d D . . . .
H53A H 0.724846 0.181499 0.058785 0.089 Uiso 0.766(7) 1 calc R U P H 1
H53B H 0.752036 0.125349 -0.014452 0.089 Uiso 0.766(7) 1 calc R U P H 1
H53C H 0.726024 0.172945 0.069146 0.089 Uiso 0.234(7) 1 calc R U P H 2
H53D H 0.737480 0.146471 -0.010162 0.089 Uiso 0.234(7) 1 calc R U P H 2
C54 C 0.8077(8) 0.0446(6) 0.0608(6) 0.1161(16) Uani 0.766(7) 1 d D U P H 1
H54A H 0.868079 0.056369 0.052883 0.139 Uiso 0.766(7) 1 calc R U P H 1
H54B H 0.782345 0.033468 0.111838 0.139 Uiso 0.766(7) 1 calc R U P H 1
O11 O 0.8250(5) -0.0309(5) 0.0149(4) 0.1161(16) Uani 0.766(7) 1 d D U P H 1
C55 C 0.8874(8) -0.1113(7) 0.0353(6) 0.1161(16) Uani 0.766(7) 1 d D U P H 1
H55A H 0.899226 -0.162619 0.004282 0.174 Uiso 0.766(7) 1 calc R U P H 1
H55B H 0.949431 -0.105619 0.030614 0.174 Uiso 0.766(7) 1 calc R U P H 1
H55C H 0.856761 -0.121454 0.085034 0.174 Uiso 0.766(7) 1 calc R U P H 1
C54' C 0.8280(17) 0.0467(18) 0.0333(16) 0.1161(16) Uani 0.234(7) 1 d D U P H 2
H54C H 0.882320 0.067096 0.028228 0.139 Uiso 0.234(7) 1 calc R U P H 2
H54D H 0.823546 0.003986 0.071687 0.139 Uiso 0.234(7) 1 calc R U P H 2
O11' O 0.8270(17) 0.0156(17) -0.0329(13) 0.1161(16) Uani 0.234(7) 1 d D U P H 2
C55' C 0.916(2) -0.052(2) -0.0774(18) 0.1161(16) Uani 0.234(7) 1 d D U P H 2
H55D H 0.906126 -0.067496 -0.120712 0.174 Uiso 0.234(7) 1 calc R U P H 2
H55E H 0.968442 -0.028038 -0.090708 0.174 Uiso 0.234(7) 1 calc R U P H 2
H55F H 0.934794 -0.106500 -0.050877 0.174 Uiso 0.234(7) 1 calc R U P H 2
C56 C 0.5872(4) 0.1192(3) 0.0113(2) 0.0608(13) Uani 1 1 d D . . . .
H56A H 0.636963 0.087389 -0.033715 0.073 Uiso 0.5 1 calc R U P I 1
H56B H 0.544658 0.084099 0.028770 0.073 Uiso 0.5 1 calc R U P I 1
H56C H 0.524863 0.110782 0.034417 0.073 Uiso 0.5 1 calc R U P J 2
H56D H 0.627428 0.072556 -0.028385 0.073 Uiso 0.5 1 calc R U P J 2
C57 C 0.5299(10) 0.2028(7) -0.0067(7) 0.076(2) Uani 0.5 1 d D U P K 1
H57A H 0.554395 0.206754 -0.059106 0.092 Uiso 0.5 1 calc R U P K 1
H57B H 0.462405 0.204988 0.005329 0.092 Uiso 0.5 1 calc R U P K 1
O12 O 0.5275(7) 0.2781(6) 0.0264(5) 0.0869(19) Uani 0.5 1 d D U P K 1
C58 C 0.4891(10) 0.3672(8) 0.0090(8) 0.080(2) Uani 0.5 1 d D U P K 1
H58A H 0.515425 0.403986 0.028038 0.120 Uiso 0.5 1 calc R U P K 1
H58B H 0.418030 0.390556 0.029771 0.120 Uiso 0.5 1 calc R U P K 1
H58C H 0.506936 0.369835 -0.043075 0.120 Uiso 0.5 1 calc R U P K 1
C57' C 0.5680(8) 0.2163(9) -0.0174(6) 0.076(2) Uani 0.5 1 d D U P K 2
H57C H 0.621861 0.236685 -0.020666 0.092 Uiso 0.5 1 calc R U P K 2
H57D H 0.557877 0.219315 -0.064651 0.092 Uiso 0.5 1 calc R U P K 2
O12' O 0.4784(7) 0.2688(6) 0.0386(5) 0.0869(19) Uani 0.5 1 d D U P K 2
C58' C 0.4522(10) 0.3592(8) 0.0162(8) 0.080(2) Uani 0.5 1 d D U P K 2
H58D H 0.404662 0.400922 0.056724 0.120 Uiso 0.5 1 calc R U P K 2
H58E H 0.423627 0.364171 -0.022173 0.120 Uiso 0.5 1 calc R U P K 2
H58F H 0.510464 0.374588 -0.001274 0.120 Uiso 0.5 1 calc R U P K 2
C59 C 0.8605(2) 0.3858(2) 0.27929(17) 0.0287(7) Uani 1 1 d . . . . .
C60 C 0.8347(2) 0.4419(2) 0.34388(16) 0.0262(7) Uani 1 1 d . . . . .
C61 C 0.9637(3) 0.3359(3) 0.1564(2) 0.0500(11) Uani 1 1 d . . . . .
H61A H 0.899645 0.358672 0.148202 0.060 Uiso 1 1 calc R U . . .
H61B H 0.989001 0.268926 0.152286 0.060 Uiso 1 1 calc R U . . .
C62 C 1.0335(4) 0.3694(4) 0.0999(2) 0.0636(13) Uani 1 1 d . . . . .
H62A H 1.099096 0.342004 0.105428 0.076 Uiso 1 1 calc R U . . .
H62B H 1.038119 0.349875 0.051945 0.076 Uiso 1 1 calc R U . . .
O13 O 1.0032(3) 0.4619(3) 0.10532(17) 0.0702(10) Uani 1 1 d . . . . .
C63 C 1.0723(5) 0.4936(6) 0.0562(3) 0.098(2) Uani 1 1 d . . . . .
H63A H 1.047689 0.559800 0.060998 0.147 Uiso 1 1 calc R U . . .
H63B H 1.082277 0.474232 0.007276 0.147 Uiso 1 1 calc R U . . .
H63C H 1.134272 0.468467 0.066427 0.147 Uiso 1 1 calc R U . . .
C64 C 1.0352(3) 0.3240(3) 0.2546(2) 0.0415(9) Uani 1 1 d . . . . .
H64A H 1.094994 0.320310 0.215529 0.050 Uiso 1 1 calc R U . . .
H64B H 1.028140 0.363986 0.293873 0.050 Uiso 1 1 calc R U . . .
C65 C 1.0482(4) 0.2344(4) 0.2805(4) 0.0815(17) Uani 1 1 d D . . . .
H65A H 1.055900 0.193372 0.241662 0.098 Uiso 0.57 1 calc R U P L 1
H65B H 1.108239 0.210583 0.294337 0.098 Uiso 0.57 1 calc R U P L 1
H65C H 1.110011 0.214474 0.291828 0.098 Uiso 0.43 1 calc R U P M 2
H65D H 0.996137 0.244564 0.327013 0.098 Uiso 0.43 1 calc R U P M 2
O14 O 0.9704(5) 0.2361(5) 0.3379(4) 0.0805(15) Uani 0.57 1 d D . P N 1
C66 C 0.9616(10) 0.1507(7) 0.3488(7) 0.100(3) Uani 0.57 1 d D U P N 1
H66A H 0.919954 0.150329 0.397730 0.150 Uiso 0.57 1 calc R U P N 1
H66B H 1.026182 0.103362 0.341397 0.150 Uiso 0.57 1 calc R U P N 1
H66C H 0.932394 0.139261 0.314872 0.150 Uiso 0.57 1 calc R U P N 1
O14' O 1.0509(7) 0.1597(5) 0.2489(5) 0.0805(15) Uani 0.43 1 d D . P N 2
C66' C 1.0525(13) 0.0853(10) 0.2935(9) 0.100(3) Uani 0.43 1 d D U P N 2
H66D H 1.113567 0.033773 0.273371 0.150 Uiso 0.43 1 calc R U P N 2
H66E H 0.997347 0.068288 0.296105 0.150 Uiso 0.43 1 calc R U P N 2
H66F H 1.047693 0.102922 0.341526 0.150 Uiso 0.43 1 calc R U P N 2
C67 C 0.8816(3) 0.5236(2) 0.41672(18) 0.0313(7) Uani 1 1 d . . . . .
H67A H 0.812593 0.546744 0.447313 0.038 Uiso 1 1 calc R U . . .
H67B H 0.905533 0.573834 0.411343 0.038 Uiso 1 1 calc R U . . .
C68 C 0.9402(3) 0.4485(3) 0.4518(2) 0.0417(9) Uani 1 1 d . . . . .
H68A H 0.928895 0.468406 0.501360 0.050 Uiso 1 1 calc R U . . .
H68B H 0.920560 0.395845 0.453683 0.050 Uiso 1 1 calc R U . . .
O15 O 1.0395(2) 0.4239(2) 0.41196(18) 0.0565(8) Uani 1 1 d . . . . .
C69 C 1.0985(5) 0.3434(4) 0.4351(4) 0.090(2) Uani 1 1 d . . . . .
H69A H 1.167230 0.330961 0.408808 0.135 Uiso 1 1 calc R U . . .
H69B H 1.081600 0.292783 0.425953 0.135 Uiso 1 1 calc R U . . .
H69C H 1.087371 0.350698 0.486348 0.135 Uiso 1 1 calc R U . . .
C70 C 0.9097(3) 0.5504(3) 0.28658(19) 0.0392(9) Uani 1 1 d . . . . .
H70A H 0.863394 0.613480 0.300718 0.047 Uiso 1 1 calc R U . . .
H70B H 0.898508 0.530073 0.244962 0.047 Uiso 1 1 calc R U . . .
C71 C 1.0110(3) 0.5494(3) 0.2642(3) 0.0593(12) Uani 1 1 d D . . . .
H71A H 1.032849 0.542817 0.306821 0.071 Uiso 0.207(5) 1 calc R U P O 1
H71B H 1.054797 0.495875 0.230981 0.071 Uiso 0.207(5) 1 calc R U P O 1
H71C H 1.056661 0.488443 0.269493 0.071 Uiso 0.793(5) 1 calc R U P O 2
H71D H 1.030468 0.563051 0.213227 0.071 Uiso 0.793(5) 1 calc R U P O 2
O16 O 1.0201(10) 0.6273(8) 0.2307(8) 0.0581(11) Uani 0.207(5) 1 d D . P O 1
C72 C 1.096(2) 0.648(3) 0.242(2) 0.108(4) Uani 0.207(5) 1 d D . P O 1
H72A H 1.099725 0.702699 0.217734 0.161 Uiso 0.207(5) 1 calc R U P O 1
H72B H 1.082659 0.658069 0.293361 0.161 Uiso 0.207(5) 1 calc R U P O 1
H72C H 1.158374 0.597342 0.222767 0.161 Uiso 0.207(5) 1 calc R U P O 1
O16' O 1.0162(3) 0.6134(3) 0.3060(2) 0.0581(11) Uani 0.793(5) 1 d D . P O 2
C72' C 1.1150(5) 0.6051(7) 0.2906(6) 0.108(4) Uani 0.793(5) 1 d D . P O 2
H72D H 1.117814 0.650289 0.320177 0.161 Uiso 0.793(5) 1 calc R U P O 2
H72E H 1.153574 0.544327 0.300959 0.161 Uiso 0.793(5) 1 calc R U P O 2
H72F H 1.141410 0.614830 0.239971 0.161 Uiso 0.793(5) 1 calc R U P O 2
O6 O -0.0611(10) 0.2125(11) 0.7906(8) 0.112(2) Uani 0.34 1 d D . P P 1
C36 C 0.1242(14) 0.1235(13) 0.7618(6) 0.0530(16) Uani 0.34 1 d D U P P 1
H36A H 0.184560 0.133604 0.757460 0.064 Uiso 0.34 1 calc R U P P 1
H36B H 0.119600 0.074294 0.794271 0.064 Uiso 0.34 1 calc R U P P 1
C37 C 0.0329(11) 0.2114(12) 0.7875(10) 0.079(2) Uani 0.34 1 d D . P P 1
H37A H 0.028108 0.229224 0.836069 0.095 Uiso 0.34 1 calc R U P P 1
H37F H 0.045191 0.259375 0.756059 0.095 Uiso 0.34 1 calc R U P P 1
C38 C -0.1014(18) 0.1557(16) 0.8352(13) 0.112(2) Uani 0.34 1 d D U P P 1
H38A H -0.165054 0.165324 0.830508 0.168 Uiso 0.34 1 calc R U P P 1
H38B H -0.057962 0.092433 0.821363 0.168 Uiso 0.34 1 calc R U P P 1
H38C H -0.109211 0.169470 0.884893 0.168 Uiso 0.34 1 calc R U P P 1
O6' O -0.0380(11) 0.1253(12) 0.8052(8) 0.112(2) Uani 0.33 1 d D . P P 2
C36' C 0.1166(15) 0.1361(14) 0.7610(6) 0.0530(16) Uani 0.33 1 d D U P P 2
H36C H 0.089578 0.203029 0.765115 0.064 Uiso 0.33 1 calc R U P P 2
H36D H 0.183009 0.114600 0.765098 0.064 Uiso 0.33 1 calc R U P P 2
C37' C 0.0518(11) 0.0993(14) 0.8203(9) 0.079(2) Uani 0.33 1 d D . P P 2
H37B H 0.082251 0.032649 0.820172 0.095 Uiso 0.33 1 calc R U P P 2
H37C H 0.041040 0.125727 0.867680 0.095 Uiso 0.33 1 calc R U P P 2
C38' C -0.1037(15) 0.1007(18) 0.8654(11) 0.112(2) Uani 0.33 1 d D U P P 2
H38D H -0.166911 0.117114 0.857717 0.168 Uiso 0.33 1 calc R U P P 2
H38E H -0.076508 0.035283 0.870370 0.168 Uiso 0.33 1 calc R U P P 2
H38F H -0.112203 0.132900 0.909058 0.168 Uiso 0.33 1 calc R U P P 2
O4S O -0.093126 0.247217 1.023150 0.069 Uani 0.25 1 d . U P Q 2
H4SA H -0.124780 0.211373 1.038757 0.104 Uiso 0.25 1 d . U P R 2
H4SB H -0.132853 0.299380 1.015541 0.104 Uiso 0.25 1 d . U P S 2
O6" O -0.0109(12) 0.2229(11) 0.8839(8) 0.112(2) Uani 0.33 1 d D . P P 3
C36" C 0.0935(12) 0.1548(13) 0.7619(6) 0.0530(16) Uani 0.33 1 d D . P P 3
H36E H 0.089034 0.217275 0.749950 0.064 Uiso 0.33 1 calc R U P P 3
H36F H 0.150030 0.127928 0.779744 0.064 Uiso 0.33 1 calc R U P P 3
C37" C 0.0022(13) 0.1637(13) 0.8259(8) 0.079(2) Uani 0.33 1 d D U P P 3
H37D H -0.056050 0.187556 0.809765 0.095 Uiso 0.33 1 calc R U P P 3
H37E H 0.007790 0.102943 0.843625 0.095 Uiso 0.33 1 calc R U P P 3
C38" C -0.0749(17) 0.2237(18) 0.9543(10) 0.112(2) Uani 0.33 1 d D U P P 3
H38G H -0.073588 0.268026 0.985684 0.168 Uiso 0.33 1 calc R U P P 3
H38H H -0.141346 0.240269 0.952647 0.168 Uiso 0.33 1 calc R U P P 3
H38I H -0.053634 0.163508 0.972848 0.168 Uiso 0.33 1 calc R U P P 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 2.011(2) . ?
Zn1 N5 2.023(3) . ?
Zn1 N1 2.029(2) . ?
Zn1 N7 2.031(2) . ?
Zn1 O1S 2.086(3) . ?
O1S H1 0.899(10) . ?
O1S H2 0.902(10) . ?
O2S H2SA 0.8707 . ?
O2S H2SB 0.8698 . ?
O3S H3SA 0.8691 . ?
O3S H3SB 0.8670 . ?
N1 C1 1.369(4) . ?
N1 C4 1.374(4) . ?
N2 C4 1.327(4) . ?
N2 C5 1.336(4) . ?
N3 C5 1.370(4) . ?
N3 C8 1.373(4) . ?
N4 C8 1.322(4) . ?
N4 C9 1.331(4) . ?
N5 C9 1.372(4) . ?
N5 C12 1.373(4) . ?
N6 C12 1.325(4) . ?
N6 C13 1.335(4) . ?
N7 C16 1.368(4) . ?
N7 C13 1.369(4) . ?
N8 C16 1.322(4) . ?
N8 C1 1.331(4) . ?
N9 C31 1.332(4) . ?
N9 C6 1.341(4) . ?
N10 C32 1.317(4) . ?
N10 C7 1.351(4) . ?
N11 C45 1.321(5) . ?
N11 C10 1.359(4) . ?
N12 C46 1.334(4) . ?
N12 C11 1.339(4) . ?
N13 C59 1.327(4) . ?
N13 C14 1.358(4) . ?
N14 C60 1.325(4) . ?
N14 C15 1.359(4) . ?
N15 C17 1.321(4) . ?
N15 C2 1.347(4) . ?
N16 C18 1.329(4) . ?
N16 C3 1.347(4) . ?
N17 C31 1.386(4) . ?
N17 C36 1.453(9) . ?
N17 C36' 1.461(9) . ?
N17 C33 1.501(6) . ?
N17 C36" 1.503(9) . ?
N18 C32 1.381(4) . ?
N18 C39 1.459(5) . ?
N18 C42 1.471(5) . ?
N19 C45 1.390(4) . ?
N19 C50 1.459(6) . ?
N19 C47 1.464(6) . ?
N20 C46 1.385(5) . ?
N20 C53 1.448(6) . ?
N20 C56 1.474(6) . ?
N21 C59 1.390(4) . ?
N21 C61 1.462(5) . ?
N21 C64 1.468(5) . ?
N22 C60 1.377(4) . ?
N22 C67 1.465(4) . ?
N22 C70 1.479(4) . ?
N23 C17 1.393(4) . ?
N23 C22 1.453(5) . ?
N23 C19 1.467(4) . ?
N24 C18 1.392(4) . ?
N24 C28 1.473(4) . ?
N24 C25 1.478(5) . ?
C1 C2 1.439(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.462(4) . ?
C5 C6 1.458(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.447(4) . ?
C9 C10 1.451(4) . ?
C10 C11 1.376(5) . ?
C11 C12 1.457(4) . ?
C13 C14 1.453(4) . ?
C14 C15 1.371(4) . ?
C15 C16 1.451(4) . ?
C17 C18 1.461(4) . ?
C19 C20 1.501(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1' 1.314(6) . ?
C20 O1 1.350(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
O1 C21 1.409(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1' C21' 1.448(10) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C23 1.506(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2 1.404(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O2 C24' 1.428(14) . ?
O2 C24 1.464(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 C26 1.505(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O3 1.386(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O3 C27' 1.430(12) . ?
O3 C27 1.473(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28 C29 1.479(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.427(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O4 C30 1.425(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.463(5) . ?
C33 C34 1.536(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.433(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O5 C35' 1.431(9) . ?
O5 C35 1.438(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C39 C40 1.524(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O8 1.378(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O8 C41 1.438(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.466(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O7' 1.404(9) . ?
C43 O7 1.457(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
O7 C44 1.433(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O7' C44' 1.436(10) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45 C46 1.463(5) . ?
C47 C48 1.473(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O9 1.423(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O9 C49 1.403(8) . ?
O9 C49' 1.441(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 C51 1.458(12) . ?
C50 C51' 1.517(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 O10 1.416(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O10 C52 1.425(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51' O10' 1.418(9) . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
O10' C52' 1.418(9) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53 C54' 1.525(10) . ?
C53 C54 1.531(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 O11 1.448(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O11 C55 1.415(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54' O11' 1.436(10) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
O11' C55' 1.452(10) . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56 C57 1.398(14) . ?
C56 C57' 1.568(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C57 O12 1.388(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O12 C58 1.389(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57' O12' 1.466(9) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
O12' C58' 1.426(9) . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59 C60 1.466(4) . ?
C61 C62 1.517(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O13 1.372(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O13 C63 1.428(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.447(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O14' 1.363(6) . ?
C65 O14 1.367(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
O14 C66 1.416(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O14' C66' 1.427(9) . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67 C68 1.493(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O15 1.410(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O15 C69 1.419(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.493(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O16' 1.396(5) . ?
C71 O16 1.402(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
O16 C72 1.427(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O16' C72' 1.427(6) . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
O6 C38 1.401(10) . ?
O6 C37 1.441(9) . ?
C36 C37 1.549(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37F 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O6' C37' 1.427(9) . ?
O6' C38' 1.444(10) . ?
C36' C37' 1.529(10) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37B 0.9900 . ?
C37' H37C 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
O4S H4SA 0.8699 . ?
O4S H4SB 0.8700 . ?
O6" C38" 1.430(10) . ?
O6" C37" 1.449(9) . ?
C36" C37" 1.544(9) . ?
C36" H36E 0.9900 . ?
C36" H36F 0.9900 . ?
C37" H37D 0.9900 . ?
C37" H37E 0.9900 . ?
C38" H38G 0.9800 . ?
C38" H38H 0.9800 . ?
C38" H38I 0.9800 . ?

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
N3 Zn1 N5 88.69(10) . . ?
N3 Zn1 N1 86.56(10) . . ?
N5 Zn1 N1 155.92(12) . . ?
N3 Zn1 N7 154.54(11) . . ?
N5 Zn1 N7 86.47(10) . . ?
N1 Zn1 N7 87.74(10) . . ?
N3 Zn1 O1S 99.81(10) . . ?
N5 Zn1 O1S 104.48(10) . . ?
N1 Zn1 O1S 99.59(10) . . ?
N7 Zn1 O1S 105.61(10) . . ?
Zn1 O1S H1 116(3) . . ?
Zn1 O1S H2 118(3) . . ?
H1 O1S H2 96(4) . . ?
H2SA O2S H2SB 104.5 . . ?
H3SA O3S H3SB 104.9 . . ?
C1 N1 C4 108.5(2) . . ?
C1 N1 Zn1 124.2(2) . . ?
C4 N1 Zn1 125.71(19) . . ?
C4 N2 C5 123.3(3) . . ?
C5 N3 C8 109.0(2) . . ?
C5 N3 Zn1 126.58(19) . . ?
C8 N3 Zn1 124.2(2) . . ?
C8 N4 C9 124.0(3) . . ?
C9 N5 C12 108.6(3) . . ?
C9 N5 Zn1 124.7(2) . . ?
C12 N5 Zn1 126.6(2) . . ?
C12 N6 C13 123.1(3) . . ?
C16 N7 C13 108.5(2) . . ?
C16 N7 Zn1 124.1(2) . . ?
C13 N7 Zn1 126.9(2) . . ?
C16 N8 C1 124.0(2) . . ?
C31 N9 C6 114.2(3) . . ?
C32 N10 C7 114.5(3) . . ?
C45 N11 C10 114.7(3) . . ?
C46 N12 C11 115.0(3) . . ?
C59 N13 C14 113.9(3) . . ?
C60 N14 C15 113.7(3) . . ?
C17 N15 C2 115.0(3) . . ?
C18 N16 C3 114.7(3) . . ?
C31 N17 C36 119.9(9) . . ?
C31 N17 C36' 115.8(8) . . ?
C31 N17 C33 114.8(4) . . ?
C36 N17 C33 108.3(8) . . ?
C36' N17 C33 115.6(9) . . ?
C31 N17 C36" 113.3(7) . . ?
C33 N17 C36" 125.8(8) . . ?
C32 N18 C39 119.0(3) . . ?
C32 N18 C42 117.0(3) . . ?
C39 N18 C42 115.3(3) . . ?
C45 N19 C50 117.0(3) . . ?
C45 N19 C47 117.0(3) . . ?
C50 N19 C47 115.3(3) . . ?
C46 N20 C53 117.7(3) . . ?
C46 N20 C56 119.4(4) . . ?
C53 N20 C56 117.2(4) . . ?
C59 N21 C61 117.5(3) . . ?
C59 N21 C64 115.6(3) . . ?
C61 N21 C64 116.5(3) . . ?
C60 N22 C67 117.9(3) . . ?
C60 N22 C70 119.1(3) . . ?
C67 N22 C70 116.6(3) . . ?
C17 N23 C22 114.8(3) . . ?
C17 N23 C19 115.1(3) . . ?
C22 N23 C19 115.2(3) . . ?
C18 N24 C28 114.8(3) . . ?
C18 N24 C25 116.2(3) . . ?
C28 N24 C25 113.9(3) . . ?
N8 C1 N1 127.6(3) . . ?
N8 C1 C2 123.5(3) . . ?
N1 C1 C2 108.9(2) . . ?
N15 C2 C3 123.4(3) . . ?
N15 C2 C1 128.7(3) . . ?
C3 C2 C1 107.7(2) . . ?
N16 C3 C2 122.7(3) . . ?
N16 C3 C4 130.7(3) . . ?
C2 C3 C4 106.4(3) . . ?
N2 C4 N1 126.9(3) . . ?
N2 C4 C3 124.7(3) . . ?
N1 C4 C3 108.4(2) . . ?
N2 C5 N3 127.5(3) . . ?
N2 C5 C6 124.0(3) . . ?
N3 C5 C6 108.5(3) . . ?
N9 C6 C7 123.0(3) . . ?
N9 C6 C5 129.9(3) . . ?
C7 C6 C5 106.6(3) . . ?
N10 C7 C6 123.5(3) . . ?
N10 C7 C8 128.8(3) . . ?
C6 C7 C8 107.6(3) . . ?
N4 C8 N3 128.6(3) . . ?
N4 C8 C7 123.1(3) . . ?
N3 C8 C7 108.3(3) . . ?
N4 C9 N5 127.4(3) . . ?
N4 C9 C10 123.9(3) . . ?
N5 C9 C10 108.5(3) . . ?
N11 C10 C11 122.6(3) . . ?
N11 C10 C9 129.5(3) . . ?
C11 C10 C9 107.5(3) . . ?
N12 C11 C10 123.7(3) . . ?
N12 C11 C12 129.6(3) . . ?
C10 C11 C12 106.6(3) . . ?
N6 C12 N5 128.1(3) . . ?
N6 C12 C11 123.2(3) . . ?
N5 C12 C11 108.7(3) . . ?
N6 C13 N7 127.0(3) . . ?
N6 C13 C14 124.1(3) . . ?
N7 C13 C14 108.9(2) . . ?
N13 C14 C15 122.8(3) . . ?
N13 C14 C13 129.9(3) . . ?
C15 C14 C13 106.7(3) . . ?
N14 C15 C14 124.0(3) . . ?
N14 C15 C16 128.7(3) . . ?
C14 C15 C16 107.3(3) . . ?
N8 C16 N7 128.3(3) . . ?
N8 C16 C15 123.1(3) . . ?
N7 C16 C15 108.6(2) . . ?
N15 C17 N23 118.1(3) . . ?
N15 C17 C18 121.0(3) . . ?
N23 C17 C18 120.9(3) . . ?
N16 C18 N24 118.3(3) . . ?
N16 C18 C17 121.6(3) . . ?
N24 C18 C17 120.1(3) . . ?
N23 C19 C20 112.9(3) . . ?
N23 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N23 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O1' C20 C19 119.1(5) . . ?
O1 C20 C19 106.0(4) . . ?
O1 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
O1 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
O1' C20 H20C 107.5 . . ?
C19 C20 H20C 107.5 . . ?
O1' C20 H20D 107.5 . . ?
C19 C20 H20D 107.5 . . ?
H20C C20 H20D 107.0 . . ?
C20 O1 C21 111.7(6) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 O1' C21' 113.7(7) . . ?
O1' C21' H21D 109.5 . . ?
O1' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
O1' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N23 C22 C23 115.4(3) . . ?
N23 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
N23 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
O2 C23 C22 107.6(4) . . ?
O2 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
O2 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 O2 C24' 102.8(7) . . ?
C23 O2 C24 122.4(7) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C24' H24D 109.5 . . ?
O2 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
O2 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
N24 C25 C26 114.8(3) . . ?
N24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
O3 C26 C25 111.9(4) . . ?
O3 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O3 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 O3 C27' 120.4(6) . . ?
C26 O3 C27 105.9(6) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C27' H27D 109.5 . . ?
O3 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
O3 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N24 C28 C29 111.4(4) . . ?
N24 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N24 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O4 C29 C28 114.3(4) . . ?
O4 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
O4 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 O4 C29 112.7(4) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 N17 117.7(3) . . ?
N9 C31 C32 121.7(3) . . ?
N17 C31 C32 120.6(3) . . ?
N10 C32 N18 117.6(3) . . ?
N10 C32 C31 121.1(3) . . ?
N18 C32 C31 121.2(3) . . ?
N17 C33 C34 112.3(4) . . ?
N17 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N17 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
O5 C34 C33 107.7(5) . . ?
O5 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O5 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C35' O5 C34 106.4(9) . . ?
C34 O5 C35 122.8(9) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C35' H35D 109.5 . . ?
O5 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
O5 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
N18 C39 C40 111.0(3) . . ?
N18 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N18 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O8 C40 C39 110.4(4) . . ?
O8 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
O8 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 O8 C41 111.6(5) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N18 112.3(4) . . ?
C43 C42 H42A 109.1 . . ?
N18 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
N18 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O7' C43 C42 124.9(10) . . ?
O7 C43 C42 102.5(5) . . ?
O7 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
O7 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O7' C43 H43C 106.1 . . ?
C42 C43 H43C 106.1 . . ?
O7' C43 H43D 106.1 . . ?
C42 C43 H43D 106.1 . . ?
H43C C43 H43D 106.3 . . ?
C44 O7 C43 108.7(7) . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 O7' C44' 119.6(19) . . ?
O7' C44' H44D 109.5 . . ?
O7' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
O7' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
N11 C45 N19 118.1(3) . . ?
N11 C45 C46 122.0(3) . . ?
N19 C45 C46 119.9(3) . . ?
N12 C46 N20 117.2(3) . . ?
N12 C46 C45 120.7(3) . . ?
N20 C46 C45 122.0(3) . . ?
N19 C47 C48 112.3(4) . . ?
N19 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
N19 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
O9 C48 C47 108.5(4) . . ?
O9 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
O9 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C49 O9 C48 105.3(7) . . ?
C48 O9 C49' 114.6(7) . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C49' H49D 109.5 . . ?
O9 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
O9 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51 C50 N19 114.0(6) . . ?
N19 C50 C51' 111.9(8) . . ?
C51 C50 H50A 108.8 . . ?
N19 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
N19 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N19 C50 H50C 109.2 . . ?
C51' C50 H50C 109.2 . . ?
N19 C50 H50D 109.2 . . ?
C51' C50 H50D 109.2 . . ?
H50C C50 H50D 107.9 . . ?
O10 C51 C50 103.2(7) . . ?
O10 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
O10 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C51 O10 C52 116.1(9) . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10' C51' C50 112.5(13) . . ?
O10' C51' H51C 109.1 . . ?
C50 C51' H51C 109.1 . . ?
O10' C51' H51D 109.1 . . ?
C50 C51' H51D 109.1 . . ?
H51C C51' H51D 107.8 . . ?
C51' O10' C52' 117.9(14) . . ?
O10' C52' H52D 109.5 . . ?
O10' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
O10' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
N20 C53 C54' 122.6(17) . . ?
N20 C53 C54 109.0(6) . . ?
N20 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
N20 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N20 C53 H53C 106.7 . . ?
C54' C53 H53C 106.7 . . ?
N20 C53 H53D 106.7 . . ?
C54' C53 H53D 106.7 . . ?
H53C C53 H53D 106.6 . . ?
O11 C54 C53 103.3(7) . . ?
O11 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
O11 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
C55 O11 C54 109.3(8) . . ?
O11 C55 H55A 109.5 . . ?
O11 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O11 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11' C54' C53 88.2(13) . . ?
O11' C54' H54C 114.0 . . ?
C53 C54' H54C 114.0 . . ?
O11' C54' H54D 114.0 . . ?
C53 C54' H54D 114.0 . . ?
H54C C54' H54D 111.2 . . ?
C54' O11' C55' 118(2) . . ?
O11' C55' H55D 109.5 . . ?
O11' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
O11' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C57 C56 N20 122.1(5) . . ?
N20 C56 C57' 106.7(6) . . ?
C57 C56 H56A 106.8 . . ?
N20 C56 H56A 106.8 . . ?
C57 C56 H56B 106.8 . . ?
N20 C56 H56B 106.8 . . ?
H56A C56 H56B 106.7 . . ?
N20 C56 H56C 110.4 . . ?
C57' C56 H56C 110.4 . . ?
N20 C56 H56D 110.4 . . ?
C57' C56 H56D 110.4 . . ?
H56C C56 H56D 108.6 . . ?
O12 C57 C56 115.4(9) . . ?
O12 C57 H57A 108.4 . . ?
C56 C57 H57A 108.4 . . ?
O12 C57 H57B 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C57 O12 C58 125.9(11) . . ?
O12 C58 H58A 109.5 . . ?
O12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O12' C57' C56 100.4(8) . . ?
O12' C57' H57C 111.7 . . ?
C56 C57' H57C 111.7 . . ?
O12' C57' H57D 111.7 . . ?
C56 C57' H57D 111.7 . . ?
H57C C57' H57D 109.5 . . ?
C58' O12' C57' 105.0(10) . . ?
O12' C58' H58D 109.5 . . ?
O12' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
O12' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
N13 C59 N21 118.5(3) . . ?
N13 C59 C60 122.0(3) . . ?
N21 C59 C60 119.4(3) . . ?
N14 C60 N22 118.7(3) . . ?
N14 C60 C59 121.1(3) . . ?
N22 C60 C59 120.1(3) . . ?
N21 C61 C62 111.3(3) . . ?
N21 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N21 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
O13 C62 C61 111.4(4) . . ?
O13 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
O13 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 O13 C63 111.9(5) . . ?
O13 C63 H63A 109.5 . . ?
O13 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O13 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N21 115.6(3) . . ?
C65 C64 H64A 108.4 . . ?
N21 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
N21 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
O14' C65 C64 130.0(6) . . ?
O14 C65 C64 111.2(5) . . ?
O14 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
O14 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
O14' C65 H65C 104.8 . . ?
C64 C65 H65C 104.8 . . ?
O14' C65 H65D 104.8 . . ?
C64 C65 H65D 104.8 . . ?
H65C C65 H65D 105.8 . . ?
C65 O14 C66 113.0(8) . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 O14' C66' 115.1(10) . . ?
O14' C66' H66D 109.5 . . ?
O14' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
O14' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
N22 C67 C68 111.1(3) . . ?
N22 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
N22 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O15 C68 C67 108.5(3) . . ?
O15 C68 H68A 110.0 . . ?
C67 C68 H68A 110.0 . . ?
O15 C68 H68B 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
C68 O15 C69 111.7(4) . . ?
O15 C69 H69A 109.5 . . ?
O15 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O15 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N22 C70 C71 114.5(4) . . ?
N22 C70 H70A 108.6 . . ?
C71 C70 H70A 108.6 . . ?
N22 C70 H70B 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
O16' C71 C70 110.1(4) . . ?
O16 C71 C70 113.7(7) . . ?
O16 C71 H71A 108.8 . . ?
C70 C71 H71A 108.8 . . ?
O16 C71 H71B 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
O16' C71 H71C 109.6 . . ?
C70 C71 H71C 109.6 . . ?
O16' C71 H71D 109.6 . . ?
C70 C71 H71D 109.6 . . ?
H71C C71 H71D 108.1 . . ?
C71 O16 C72 112(2) . . ?
O16 C72 H72A 109.5 . . ?
O16 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O16 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 O16' C72' 110.1(5) . . ?
O16' C72' H72D 109.5 . . ?
O16' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
O16' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C38 O6 C37 120.5(17) . . ?
N17 C36 C37 101.5(12) . . ?
N17 C36 H36A 111.5 . . ?
C37 C36 H36A 111.5 . . ?
N17 C36 H36B 111.5 . . ?
C37 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
O6 C37 C36 119.7(16) . . ?
O6 C37 H37A 107.4 . . ?
C36 C37 H37A 107.4 . . ?
O6 C37 H37F 107.4 . . ?
C36 C37 H37F 107.4 . . ?
H37A C37 H37F 106.9 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37' O6' C38' 106.1(13) . . ?
N17 C36' C37' 108.2(13) . . ?
N17 C36' H36C 110.1 . . ?
C37' C36' H36C 110.1 . . ?
N17 C36' H36D 110.1 . . ?
C37' C36' H36D 110.1 . . ?
H36C C36' H36D 108.4 . . ?
O6' C37' C36' 105.7(15) . . ?
O6' C37' H37B 110.6 . . ?
C36' C37' H37B 110.6 . . ?
O6' C37' H37C 110.6 . . ?
C36' C37' H37C 110.6 . . ?
H37B C37' H37C 108.7 . . ?
O6' C38' H38D 109.5 . . ?
O6' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
O6' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
H4SA O4S H4SB 109.5 . . ?
C38" O6" C37" 121.9(16) . . ?
N17 C36" C37" 123.6(11) . . ?
N17 C36" H36E 106.4 . . ?
C37" C36" H36E 106.4 . . ?
N17 C36" H36F 106.4 . . ?
C37" C36" H36F 106.4 . . ?
H36E C36" H36F 106.5 . . ?
O6" C37" C36" 112.4(12) . . ?
O6" C37" H37D 109.1 . . ?
C36" C37" H37D 109.1 . . ?
O6" C37" H37E 109.1 . . ?
C36" C37" H37E 109.1 . . ?
H37D C37" H37E 107.9 . . ?
O6" C38" H38G 109.5 . . ?
O6" C38" H38H 109.5 . . ?
H38G C38" H38H 109.5 . . ?
O6" C38" H38I 109.5 . . ?
H38G C38" H38I 109.5 . . ?
H38H C38" H38I 109.5 . . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.088



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pz190509Zn1
_database_code_depnum_ccdc_archive 'CCDC 1955797'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58.75 H90.50 N24 O3.75 Zn'
_chemical_formula_weight         1258.42

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.806(2)
_cell_length_b                   26.1290(16)
_cell_length_c                   18.2989(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.812(2)
_cell_angle_gamma                90
_cell_volume                     14201.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.95

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             5368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.424
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.939
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            203511
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13927
_reflns_number_gt                11087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+54.1505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13927
_refine_ls_number_parameters     906
_refine_ls_number_restraints     1048
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 1.19090(2) 0.84652(2) -0.05727(2) 0.01509(12) Uani 1 1 d . . . . .
N1 N 1.18411(9) 0.80428(9) 0.03447(14) 0.0159(5) Uani 1 1 d . . . . .
N2 N 1.10355(9) 0.80870(10) 0.03991(14) 0.0180(5) Uani 1 1 d . . . . .
N3 N 1.12647(9) 0.86931(10) -0.05008(14) 0.0181(5) Uani 1 1 d . . . . .
N4 N 1.12308(9) 0.93935(11) -0.13726(16) 0.0233(6) Uani 1 1 d . . . . .
N5 N 1.20065(9) 0.91182(10) -0.11263(15) 0.0203(6) Uani 1 1 d . . . . .
N6 N 1.28223(9) 0.91097(10) -0.11307(16) 0.0222(6) Uani 1 1 d . . . . .
N7 N 1.25821(9) 0.84743(9) -0.02836(14) 0.0158(5) Uani 1 1 d . . . . .
N8 N 1.26231(8) 0.78528(9) 0.07025(13) 0.0144(5) Uani 1 1 d . . . . .
N9 N 1.22118(9) 0.72060(10) 0.18402(14) 0.0187(5) Uani 1 1 d . . . . .
N10 N 1.12536(9) 0.73046(10) 0.16349(14) 0.0196(6) Uani 1 1 d . . . . .
N11 N 1.01199(10) 0.85574(12) -0.00420(18) 0.0297(7) Uani 1 1 d . . . . .
N12 N 1.02208(11) 0.92984(13) -0.1159(2) 0.0402(9) Uani 1 1 d . . . . .
N13 N 1.16811(10) 1.01614(11) -0.23525(17) 0.0298(7) Uani 1 1 d . . . . .
N14 N 1.26298(10) 0.99810(11) -0.21956(18) 0.0303(7) Uani 1 1 d . . . . .
N15 N 1.37562(9) 0.87771(10) -0.04333(15) 0.0212(6) Uani 1 1 d . . . . .
N16 N 1.36153(9) 0.80059(10) 0.06369(15) 0.0188(5) Uani 1 1 d . . . . .
N17 N 1.21418(10) 0.67139(12) 0.28876(16) 0.0272(6) Uani 1 1 d . . . . .
N18 N 1.11849(10) 0.66901(12) 0.25383(18) 0.0313(7) Uani 1 1 d . . . . .
N19 N 0.93557(12) 0.87361(16) -0.0074(3) 0.0542(11) Uani 1 1 d . . . . .
N20 N 0.94458(12) 0.93909(16) -0.1338(3) 0.0549(11) Uani 1 1 d D . . . .
N21 N 1.17825(13) 1.07868(14) -0.3232(2) 0.0468(9) Uani 1 1 d . . . . .
N22 N 1.27497(12) 1.06456(14) -0.2991(2) 0.0449(9) Uani 1 1 d D . . . .
N23 N 1.45257(10) 0.87579(13) -0.00827(19) 0.0345(7) Uani 1 1 d . . . . .
N24 N 1.43865(10) 0.79341(13) 0.0900(2) 0.0366(8) Uani 1 1 d . . . . .
C1 C 1.21838(10) 0.78019(11) 0.07496(16) 0.0152(6) Uani 1 1 d . . . . .
C2 C 1.19971(10) 0.74865(11) 0.12998(16) 0.0160(6) Uani 1 1 d . . . . .
C3 C 1.15362(10) 0.75516(11) 0.12177(17) 0.0169(6) Uani 1 1 d . . . . .
C4 C 1.14421(10) 0.79130(11) 0.06154(16) 0.0162(6) Uani 1 1 d . . . . .
C5 C 1.09595(11) 0.84498(12) -0.01080(17) 0.0185(6) Uani 1 1 d . . . . .
C6 C 1.05163(11) 0.86676(13) -0.03073(19) 0.0238(7) Uani 1 1 d . . . . .
C7 C 1.05709(12) 0.90427(14) -0.0810(2) 0.0281(8) Uani 1 1 d . . . . .
C8 C 1.10501(11) 0.90635(12) -0.09296(18) 0.0218(7) Uani 1 1 d . . . . .
C9 C 1.16709(11) 0.94223(12) -0.14515(18) 0.0209(7) Uani 1 1 d . . . . .
C10 C 1.18749(12) 0.97934(13) -0.19119(19) 0.0237(7) Uani 1 1 d . . . . .
C11 C 1.23291(12) 0.97033(12) -0.18526(19) 0.0238(7) Uani 1 1 d . . . . .
C12 C 1.24126(11) 0.92804(12) -0.13472(18) 0.0214(7) Uani 1 1 d . . . . .
C13 C 1.28982(11) 0.87468(11) -0.06200(17) 0.0180(6) Uani 1 1 d . . . . .
C14 C 1.33414(11) 0.85938(12) -0.03146(18) 0.0181(6) Uani 1 1 d . . . . .
C15 C 1.32803(10) 0.82330(11) 0.02163(17) 0.0165(6) Uani 1 1 d . . . . .
C16 C 1.27982(10) 0.81638(11) 0.02297(16) 0.0148(6) Uani 1 1 d . . . . .
C17 C 1.19438(11) 0.69776(12) 0.22812(17) 0.0215(7) Uani 1 1 d . . . . .
C18 C 1.14529(11) 0.69922(13) 0.21336(18) 0.0229(7) Uani 1 1 d . . . . .
C19 C 1.26151(13) 0.65861(16) 0.2868(2) 0.0329(9) Uani 1 1 d . . . . .
H19A H 1.279984 0.689427 0.298850 0.039 Uiso 1 1 calc R U . . .
H19B H 1.267146 0.647629 0.236583 0.039 Uiso 1 1 calc R U . . .
C20 C 1.27566(17) 0.6162(2) 0.3406(3) 0.0552(13) Uani 1 1 d . . . . .
H20A H 1.304586 0.601967 0.328628 0.083 Uiso 1 1 calc R U . . .
H20B H 1.252807 0.589108 0.337308 0.083 Uiso 1 1 calc R U . . .
H20C H 1.278713 0.630030 0.390509 0.083 Uiso 1 1 calc R U . . .
C21 C 1.20097(14) 0.68975(18) 0.3603(2) 0.0397(9) Uani 1 1 d . . . . .
H21A H 1.209128 0.663351 0.397940 0.048 Uiso 1 1 calc R U . . .
H21B H 1.167852 0.693909 0.357138 0.048 Uiso 1 1 calc R U . . .
C22 C 1.2224(2) 0.7392(3) 0.3848(3) 0.0719(17) Uani 1 1 d . . . . .
H22A H 1.213528 0.747964 0.433608 0.108 Uiso 1 1 calc R U . . .
H22B H 1.212453 0.766328 0.350048 0.108 Uiso 1 1 calc R U . . .
H22C H 1.255204 0.735889 0.386620 0.108 Uiso 1 1 calc R U . . .
C23 C 1.12804(15) 0.61265(16) 0.2556(3) 0.0485(11) Uani 1 1 d . . . . .
H23A H 1.106511 0.595387 0.219526 0.058 Uiso 1 1 calc R U . . .
H23B H 1.158700 0.606874 0.240245 0.058 Uiso 1 1 calc R U . . .
C24 C 1.1249(2) 0.5889(2) 0.3281(3) 0.0685(16) Uani 1 1 d . . . . .
H24A H 1.124382 0.551571 0.322905 0.103 Uiso 1 1 calc R U . . .
H24B H 1.097191 0.600316 0.348452 0.103 Uiso 1 1 calc R U . . .
H24C H 1.150962 0.599035 0.361090 0.103 Uiso 1 1 calc R U . . .
C25 C 1.07111(13) 0.68320(16) 0.2537(2) 0.0372(9) Uani 1 1 d . . . . .
H25A H 1.053749 0.653520 0.269706 0.045 Uiso 1 1 calc R U . . .
H25B H 1.059286 0.692191 0.203176 0.045 Uiso 1 1 calc R U . . .
C26 C 1.06470(16) 0.7271(2) 0.3029(3) 0.0551(12) Uani 1 1 d . . . . .
H26A H 1.032471 0.734368 0.303610 0.083 Uiso 1 1 calc R U . . .
H26B H 1.080003 0.757301 0.285118 0.083 Uiso 1 1 calc R U . . .
H26C H 1.077380 0.718828 0.352675 0.083 Uiso 1 1 calc R U . . .
C27 C 0.97698(13) 0.88239(16) -0.0340(3) 0.0392(10) Uani 1 1 d . . . . .
C28 C 0.98186(13) 0.91745(16) -0.0947(3) 0.0414(10) Uani 1 1 d . . . . .
C29 C 0.90807(17) 0.9176(2) 0.0099(3) 0.0656(15) Uani 1 1 d D . . . .
H29A H 0.876265 0.910360 -0.006930 0.079 Uiso 0.712(14) 1 calc R U P A 1
H29B H 0.917699 0.947695 -0.017667 0.079 Uiso 0.712(14) 1 calc R U P A 1
H29C H 0.879370 0.905450 0.027327 0.079 Uiso 0.288(14) 1 calc R U P A 2
H29D H 0.900940 0.938201 -0.034976 0.079 Uiso 0.288(14) 1 calc R U P A 2
C30 C 0.9111(4) 0.9308(4) 0.0921(5) 0.085(3) Uani 0.712(14) 1 d D U P A 1
H30A H 0.892071 0.907303 0.117523 0.128 Uiso 0.712(14) 1 calc R U P A 1
H30B H 0.900853 0.966044 0.098473 0.128 Uiso 0.712(14) 1 calc R U P A 1
H30C H 0.942418 0.927541 0.112768 0.128 Uiso 0.712(14) 1 calc R U P A 1
C30' C 0.9326(9) 0.9505(9) 0.0683(14) 0.085(3) Uani 0.288(14) 1 d D U P A 2
H30D H 0.934089 0.985774 0.050520 0.128 Uiso 0.288(14) 1 calc R U P A 2
H30E H 0.963199 0.937279 0.079416 0.128 Uiso 0.288(14) 1 calc R U P A 2
H30F H 0.916462 0.949718 0.112758 0.128 Uiso 0.288(14) 1 calc R U P A 2
C31 C 0.92996(14) 0.82736(19) 0.0365(3) 0.0531(13) Uani 1 1 d D . . . .
H31A H 0.941809 0.834048 0.087798 0.064 Uiso 0.57(4) 1 calc R U P B 1
H31B H 0.947968 0.799298 0.017364 0.064 Uiso 0.57(4) 1 calc R U P B 1
H31C H 0.929870 0.836576 0.088985 0.064 Uiso 0.43(4) 1 calc R U P B 2
H31D H 0.955284 0.803516 0.031115 0.064 Uiso 0.43(4) 1 calc R U P B 2
C32 C 0.8812(3) 0.8103(8) 0.0357(14) 0.065(3) Uani 0.57(4) 1 d D U P B 1
H32A H 0.864244 0.835097 0.062676 0.098 Uiso 0.57(4) 1 calc R U P B 1
H32B H 0.879847 0.776610 0.059110 0.098 Uiso 0.57(4) 1 calc R U P B 1
H32C H 0.867992 0.808058 -0.015047 0.098 Uiso 0.57(4) 1 calc R U P B 1
C32' C 0.8848(5) 0.8013(9) 0.0097(16) 0.065(3) Uani 0.43(4) 1 d D U P B 2
H32D H 0.884419 0.794024 -0.042857 0.098 Uiso 0.43(4) 1 calc R U P B 2
H32E H 0.859741 0.824095 0.018581 0.098 Uiso 0.43(4) 1 calc R U P B 2
H32F H 0.881713 0.769167 0.036582 0.098 Uiso 0.43(4) 1 calc R U P B 2
C33 C 0.90941(15) 0.9030(2) -0.1643(3) 0.0599(13) Uani 1 1 d . . . . .
H33A H 0.897565 0.883728 -0.123480 0.072 Uiso 1 1 calc R U . . .
H33B H 0.884189 0.922787 -0.189019 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9262(2) 0.8662(3) -0.2172(4) 0.0837(19) Uani 1 1 d . . . . .
H34A H 0.900821 0.847157 -0.241338 0.126 Uiso 1 1 calc R U . . .
H34B H 0.947272 0.842339 -0.191211 0.126 Uiso 1 1 calc R U . . .
H34C H 0.941700 0.884910 -0.254193 0.126 Uiso 1 1 calc R U . . .
C35 C 0.9516(5) 0.9712(4) -0.1980(6) 0.046(2) Uani 0.440(9) 1 d D . P C 1
H35A H 0.922602 0.978559 -0.226419 0.056 Uiso 0.440(9) 1 calc R U P C 1
H35B H 0.971856 0.953969 -0.230416 0.056 Uiso 0.440(9) 1 calc R U P C 1
C36 C 0.9731(4) 1.0208(5) -0.1665(9) 0.058(2) Uani 0.440(9) 1 d D U P C 1
H36A H 0.974272 1.046077 -0.205789 0.087 Uiso 0.440(9) 1 calc R U P C 1
H36B H 1.003712 1.013558 -0.145120 0.087 Uiso 0.440(9) 1 calc R U P C 1
H36C H 0.955073 1.034248 -0.128462 0.087 Uiso 0.440(9) 1 calc R U P C 1
C35' C 0.9533(4) 0.9884(3) -0.1698(6) 0.046(2) Uani 0.560(9) 1 d D . P C 2
H35C H 0.925285 0.998654 -0.199067 0.056 Uiso 0.560(9) 1 calc R U P C 2
H35D H 0.976399 0.982367 -0.204632 0.056 Uiso 0.560(9) 1 calc R U P C 2
C36' C 0.9688(3) 1.0338(3) -0.1207(7) 0.058(2) Uani 0.560(9) 1 d D U P C 2
H36D H 0.973060 1.063914 -0.151225 0.087 Uiso 0.560(9) 1 calc R U P C 2
H36E H 0.997391 1.025185 -0.092849 0.087 Uiso 0.560(9) 1 calc R U P C 2
H36F H 0.946033 1.041198 -0.086566 0.087 Uiso 0.560(9) 1 calc R U P C 2
C37 C 1.19651(13) 1.04241(14) -0.2730(2) 0.0317(8) Uani 1 1 d . . . . .
C38 C 1.24513(13) 1.03495(14) -0.2632(2) 0.0330(8) Uani 1 1 d . . . . .
C39 C 1.13310(16) 1.09853(18) -0.3111(3) 0.0609(14) Uani 1 1 d D . . . .
H39A H 1.113119 1.069783 -0.299972 0.073 Uiso 0.941(10) 1 calc R U P D 1
H39B H 1.119944 1.115720 -0.356073 0.073 Uiso 0.941(10) 1 calc R U P D 1
H39C H 1.119367 1.103359 -0.361740 0.073 Uiso 0.059(10) 1 calc R U P D 2
H39D H 1.139865 1.133556 -0.292680 0.073 Uiso 0.059(10) 1 calc R U P D 2
C40 C 1.1363(2) 1.1363(3) -0.2476(4) 0.081(2) Uani 0.941(10) 1 d D U P D 1
H40A H 1.106199 1.149214 -0.239971 0.121 Uiso 0.941(10) 1 calc R U P D 1
H40B H 1.148989 1.119042 -0.203002 0.121 Uiso 0.941(10) 1 calc R U P D 1
H40C H 1.155801 1.164890 -0.258995 0.121 Uiso 0.941(10) 1 calc R U P D 1
C40' C 1.092(2) 1.084(4) -0.269(6) 0.081(2) Uani 0.059(10) 1 d D U P D 2
H40D H 1.068710 1.109602 -0.277666 0.121 Uiso 0.059(10) 1 calc R U P D 2
H40E H 1.080574 1.050378 -0.287286 0.121 Uiso 0.059(10) 1 calc R U P D 2
H40F H 1.101474 1.081169 -0.216869 0.121 Uiso 0.059(10) 1 calc R U P D 2
C41 C 1.1861(2) 1.0673(2) -0.4015(3) 0.0640(15) Uani 1 1 d D . . . .
H41A H 1.218482 1.060107 -0.404581 0.077 Uiso 0.924(9) 1 calc R U P E 1
H41B H 1.178383 1.098017 -0.431600 0.077 Uiso 0.924(9) 1 calc R U P E 1
H41C H 1.190524 1.030223 -0.409746 0.077 Uiso 0.076(9) 1 calc R U P E 2
H41D H 1.212017 1.086601 -0.417768 0.077 Uiso 0.076(9) 1 calc R U P E 2
C42 C 1.1588(2) 1.0221(2) -0.4339(3) 0.0716(19) Uani 0.924(9) 1 d D U P E 1
H42A H 1.165579 1.016802 -0.484865 0.107 Uiso 0.924(9) 1 calc R U P E 1
H42B H 1.166794 0.991173 -0.405293 0.107 Uiso 0.924(9) 1 calc R U P E 1
H42C H 1.126647 1.029128 -0.432345 0.107 Uiso 0.924(9) 1 calc R U P E 1
C42' C 1.1411(10) 1.086(3) -0.4391(6) 0.0716(19) Uani 0.076(9) 1 d D U P E 2
H42D H 1.137824 1.123095 -0.429573 0.107 Uiso 0.076(9) 1 calc R U P E 2
H42E H 1.116166 1.067740 -0.419679 0.107 Uiso 0.076(9) 1 calc R U P E 2
H42F H 1.140537 1.080673 -0.492129 0.107 Uiso 0.076(9) 1 calc R U P E 2
C43 C 1.3169(4) 1.0390(6) -0.3101(12) 0.0472(19) Uani 0.38(2) 1 d D U P F 1
H43A H 1.309958 1.007913 -0.339877 0.057 Uiso 0.38(2) 1 calc R U P F 1
H43D H 1.330645 1.027607 -0.261658 0.057 Uiso 0.38(2) 1 calc R U P F 1
C44 C 1.3516(8) 1.0703(10) -0.3471(16) 0.077(3) Uani 0.38(2) 1 d D U P F 1
H44A H 1.381642 1.055716 -0.335250 0.116 Uiso 0.38(2) 1 calc R U P F 1
H44B H 1.351171 1.105762 -0.329630 0.116 Uiso 0.38(2) 1 calc R U P F 1
H44C H 1.344452 1.069694 -0.400385 0.116 Uiso 0.38(2) 1 calc R U P F 1
C43' C 1.3233(3) 1.0523(5) -0.2884(6) 0.0472(19) Uani 0.62(2) 1 d D U P F 2
H43B H 1.327764 1.017131 -0.269058 0.057 Uiso 0.62(2) 1 calc R U P F 2
H43C H 1.338982 1.076556 -0.253455 0.057 Uiso 0.62(2) 1 calc R U P F 2
C44' C 1.3415(6) 1.0570(6) -0.3648(6) 0.077(3) Uani 0.62(2) 1 d D U P F 2
H44D H 1.369745 1.037784 -0.365249 0.116 Uiso 0.62(2) 1 calc R U P F 2
H44E H 1.347064 1.093118 -0.375438 0.116 Uiso 0.62(2) 1 calc R U P F 2
H44F H 1.319364 1.043108 -0.402194 0.116 Uiso 0.62(2) 1 calc R U P F 2
C45 C 1.26907(16) 1.12045(16) -0.3063(3) 0.0473(11) Uani 1 1 d D . . . .
H45A H 1.236609 1.129083 -0.310558 0.057 Uiso 0.5 1 calc R U P G 1
H45B H 1.282234 1.132681 -0.351057 0.057 Uiso 0.5 1 calc R U P G 1
H45C H 1.239913 1.127068 -0.334780 0.057 Uiso 0.5 1 calc R U P H 2
H45D H 1.293075 1.133883 -0.335302 0.057 Uiso 0.5 1 calc R U P H 2
C46 C 1.2927(5) 1.1465(6) -0.2383(7) 0.079(3) Uani 0.5 1 d D U P I 1
H46A H 1.322114 1.130463 -0.226253 0.119 Uiso 0.5 1 calc R U P I 1
H46B H 1.274199 1.142626 -0.196768 0.119 Uiso 0.5 1 calc R U P I 1
H46C H 1.296805 1.182932 -0.248358 0.119 Uiso 0.5 1 calc R U P I 1
C46' C 1.2700(5) 1.1510(6) -0.2342(7) 0.079(3) Uani 0.5 1 d D U P I 2
H46D H 1.242274 1.144583 -0.210520 0.119 Uiso 0.5 1 calc R U P I 2
H46E H 1.272439 1.187646 -0.244741 0.119 Uiso 0.5 1 calc R U P I 2
H46F H 1.296011 1.140289 -0.201369 0.119 Uiso 0.5 1 calc R U P I 2
C47 C 1.40912(11) 0.85719(13) -0.00190(19) 0.0228(7) Uani 1 1 d . . . . .
C48 C 1.40275(11) 0.81609(13) 0.05093(19) 0.0227(7) Uani 1 1 d . . . . .
C49 C 1.46018(15) 0.9011(2) -0.0765(3) 0.0527(12) Uani 1 1 d . . . . .
H49A H 1.450850 0.937413 -0.074212 0.063 Uiso 1 1 calc R U . . .
H49B H 1.441823 0.884548 -0.117470 0.063 Uiso 1 1 calc R U . . .
C50 C 1.5099(2) 0.8981(3) -0.0902(4) 0.0800(19) Uani 1 1 d . . . . .
H50A H 1.513928 0.909845 -0.140071 0.120 Uiso 1 1 calc R U . . .
H50B H 1.520286 0.862661 -0.084405 0.120 Uiso 1 1 calc R U . . .
H50C H 1.527427 0.919962 -0.054802 0.120 Uiso 1 1 calc R U . . .
C51 C 1.47038(17) 0.90578(19) 0.0566(3) 0.0561(12) Uani 1 1 d D . . . .
H51A H 1.503669 0.906289 0.058477 0.067 Uiso 0.897(15) 1 calc R U P J 1
H51B H 1.461817 0.888542 0.101574 0.067 Uiso 0.897(15) 1 calc R U P J 1
H51C H 1.498303 0.921622 0.041418 0.067 Uiso 0.103(15) 1 calc R U P J 2
H51D H 1.480366 0.879608 0.093581 0.067 Uiso 0.103(15) 1 calc R U P J 2
C52 C 1.4530(3) 0.9609(2) 0.0559(5) 0.073(2) Uani 0.897(15) 1 d D U P J 1
H52A H 1.465861 0.978784 0.099902 0.110 Uiso 0.897(15) 1 calc R U P J 1
H52B H 1.461995 0.978509 0.012145 0.110 Uiso 0.897(15) 1 calc R U P J 1
H52C H 1.420119 0.960753 0.055267 0.110 Uiso 0.897(15) 1 calc R U P J 1
C52' C 1.449(2) 0.948(2) 0.101(4) 0.073(2) Uani 0.103(15) 1 d D U P J 2
H52D H 1.470305 0.959596 0.140947 0.110 Uiso 0.103(15) 1 calc R U P J 2
H52E H 1.440041 0.976945 0.068827 0.110 Uiso 0.103(15) 1 calc R U P J 2
H52F H 1.421842 0.934315 0.121753 0.110 Uiso 0.103(15) 1 calc R U P J 2
C53 C 1.47701(14) 0.77497(19) 0.0488(3) 0.0524(12) Uani 1 1 d D . . . .
H53A H 1.469483 0.782966 -0.003634 0.063 Uiso 0.27(4) 1 calc R U P K 1
H53B H 1.478046 0.737215 0.053207 0.063 Uiso 0.27(4) 1 calc R U P K 1
H53C H 1.477583 0.794244 0.002355 0.063 Uiso 0.73(4) 1 calc R U P K 2
H53D H 1.472866 0.738249 0.036775 0.063 Uiso 0.73(4) 1 calc R U P K 2
C54 C 1.5248(5) 0.7951(14) 0.070(2) 0.063(3) Uani 0.27(4) 1 d D U P K 1
H54A H 1.545731 0.779408 0.037827 0.095 Uiso 0.27(4) 1 calc R U P K 1
H54B H 1.525199 0.832341 0.063741 0.095 Uiso 0.27(4) 1 calc R U P K 1
H54C H 1.533811 0.786324 0.120913 0.095 Uiso 0.27(4) 1 calc R U P K 1
C54' C 1.5216(3) 0.7826(6) 0.0956(9) 0.063(3) Uani 0.73(4) 1 d D U P K 2
H54D H 1.546493 0.770497 0.068403 0.095 Uiso 0.73(4) 1 calc R U P K 2
H54E H 1.525744 0.819030 0.106940 0.095 Uiso 0.73(4) 1 calc R U P K 2
H54F H 1.521036 0.763154 0.141287 0.095 Uiso 0.73(4) 1 calc R U P K 2
C55 C 1.42835(15) 0.75667(17) 0.1468(3) 0.0449(11) Uani 1 1 d . . . . .
H55A H 1.455575 0.736387 0.162164 0.054 Uiso 1 1 calc R U . . .
H55B H 1.404588 0.732823 0.126819 0.054 Uiso 1 1 calc R U . . .
C56 C 1.4124(2) 0.7850(2) 0.2129(3) 0.0719(16) Uani 1 1 d . . . . .
H56A H 1.410883 0.761067 0.253807 0.108 Uiso 1 1 calc R U . . .
H56B H 1.382482 0.799541 0.199872 0.108 Uiso 1 1 calc R U . . .
H56C H 1.433600 0.812586 0.227291 0.108 Uiso 1 1 calc R U . . .
O1 O 1.18343(8) 0.79306(9) -0.14249(13) 0.0230(5) Uani 1 1 d D . . . .
H1 H 1.1792(14) 0.7629(9) -0.120(2) 0.035 Uiso 1 1 d D U . . .
H2 H 1.2122(6) 0.7971(16) -0.154(2) 0.035 Uiso 1 1 d D U . . .
O2S O 0.52831(12) 0.71217(18) 0.6357(2) 0.0662(11) Uani 1 1 d D . . . .
H4 H 0.5568(10) 0.723(3) 0.630(4) 0.099 Uiso 1 1 d D U . . .
H3 H 0.526(2) 0.693(2) 0.594(2) 0.099 Uiso 1 1 d D U . . .
O3S O 0.500000 0.352873 0.250000 0.119 Uani 1 2 d S TU P . .
H3S' H 0.478662 0.332357 0.235306 0.179 Uiso 0.5 1 d . U P . .
C1S C 0.8181(3) 0.3984(6) 0.4667(9) 0.070(4) Uani 0.25 1 d G U P . .
C2S C 0.7847(5) 0.3623(4) 0.4495(8) 0.058(4) Uani 0.25 1 d G U P . .
H2SA H 0.792601 0.327786 0.440378 0.069 Uiso 0.25 1 calc R U P . .
C3S C 0.7396(4) 0.3765(4) 0.4457(7) 0.062(4) Uani 0.25 1 d G U P . .
H3SA H 0.716747 0.351824 0.433994 0.074 Uiso 0.25 1 calc R U P . .
C4S C 0.7280(3) 0.4270(5) 0.4591(7) 0.043(3) Uani 0.25 1 d G U P . .
H4SA H 0.697163 0.436748 0.456557 0.052 Uiso 0.25 1 calc R U P . .
C5S C 0.7614(5) 0.4632(4) 0.4763(8) 0.062(4) Uani 0.25 1 d G U P . .
H5SA H 0.753433 0.497636 0.485504 0.074 Uiso 0.25 1 calc R U P . .
C6S C 0.8064(4) 0.4489(5) 0.4801(9) 0.074(6) Uani 0.25 1 d G . P . .
H6SA H 0.829288 0.473599 0.491889 0.089 Uiso 0.25 1 calc R U P . .
C7S C 0.8656(8) 0.3804(11) 0.4621(13) 0.075(6) Uani 0.25 1 d . U P . .
H7SA H 0.865597 0.350565 0.429557 0.113 Uiso 0.25 1 calc R U P . .
H7SB H 0.878674 0.370839 0.511092 0.113 Uiso 0.25 1 calc R U P . .
H7SC H 0.883418 0.407892 0.442531 0.113 Uiso 0.25 1 calc R U P . .
O5S O 1.3639(3) 0.9804(3) -0.1382(6) 0.154(3) Uani 1 1 d G . . . .
H5S' H 1.334737 0.981627 -0.139909 0.232 Uiso 1 1 d G U . . .
H5SB H 1.370339 0.947972 -0.137106 0.232 Uiso 1 1 d G U . . .
O4S O 1.500000 0.9124(4) 0.250000 0.061(2) Uani 0.5 2 d DS T P . .
C8S C 1.5344(4) 0.9418(3) 0.2247(5) 0.056(2) Uani 0.5 1 d D U P . .
H8SA H 1.537560 0.933985 0.172464 0.067 Uiso 0.5 1 calc R U P . .
H8SB H 1.563258 0.933734 0.253118 0.067 Uiso 0.5 1 calc R U P . .
C9S C 1.5228(2) 1.0005(4) 0.2337(5) 0.068(3) Uani 0.5 1 d D U P . .
H9SA H 1.545974 1.017688 0.267031 0.081 Uiso 0.5 1 calc R U P . .
H9SB H 1.520765 1.018135 0.185635 0.081 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N5 2.018(3) . ?
Zn1 N3 2.025(3) . ?
Zn1 N7 2.032(3) . ?
Zn1 N1 2.033(3) . ?
Zn1 O1 2.091(2) . ?
N1 C1 1.365(4) . ?
N1 C4 1.369(4) . ?
N2 C4 1.324(4) . ?
N2 C5 1.332(4) . ?
N3 C5 1.363(4) . ?
N3 C8 1.370(4) . ?
N4 C8 1.328(4) . ?
N4 C9 1.334(4) . ?
N5 C9 1.374(4) . ?
N5 C12 1.375(4) . ?
N6 C12 1.329(4) . ?
N6 C13 1.337(4) . ?
N7 C16 1.362(4) . ?
N7 C13 1.368(4) . ?
N8 C16 1.325(4) . ?
N8 C1 1.326(4) . ?
N9 C17 1.324(4) . ?
N9 C2 1.348(4) . ?
N10 C18 1.327(4) . ?
N10 C3 1.348(4) . ?
N11 C27 1.333(5) . ?
N11 C6 1.346(4) . ?
N12 C28 1.330(5) . ?
N12 C7 1.353(5) . ?
N13 C37 1.328(5) . ?
N13 C10 1.353(4) . ?
N14 C38 1.333(5) . ?
N14 C11 1.348(4) . ?
N15 C47 1.316(4) . ?
N15 C14 1.360(4) . ?
N16 C48 1.333(4) . ?
N16 C15 1.346(4) . ?
N17 C17 1.395(4) . ?
N17 C19 1.453(5) . ?
N17 C21 1.479(5) . ?
N18 C18 1.382(4) . ?
N18 C25 1.460(5) . ?
N18 C23 1.500(5) . ?
N19 C27 1.384(5) . ?
N19 C29 1.461(6) . ?
N19 C31 1.469(6) . ?
N20 C28 1.390(5) . ?
N20 C35 1.472(8) . ?
N20 C35' 1.479(7) . ?
N20 C33 1.484(7) . ?
N21 C37 1.399(5) . ?
N21 C39 1.476(6) . ?
N21 C41 1.501(7) . ?
N22 C38 1.386(5) . ?
N22 C43 1.445(9) . ?
N22 C43' 1.472(7) . ?
N22 C45 1.476(5) . ?
N23 C47 1.397(4) . ?
N23 C49 1.448(6) . ?
N23 C51 1.483(6) . ?
N24 C48 1.371(4) . ?
N24 C55 1.465(5) . ?
N24 C53 1.501(6) . ?
C1 C2 1.448(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.460(4) . ?
C5 C6 1.456(4) . ?
C6 C7 1.363(5) . ?
C7 C8 1.464(5) . ?
C9 C10 1.451(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.449(4) . ?
C13 C14 1.447(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.451(4) . ?
C17 C18 1.466(5) . ?
C19 C20 1.519(5) . ?
C21 C22 1.494(7) . ?
C23 C24 1.474(7) . ?
C25 C26 1.482(7) . ?
C27 C28 1.457(6) . ?
C29 C30' 1.512(10) . ?
C29 C30 1.540(8) . ?
C31 C32 1.520(8) . ?
C31 C32' 1.551(9) . ?
C33 C34 1.481(9) . ?
C35 C36 1.534(9) . ?
C35' C36' 1.537(8) . ?
C37 C38 1.458(5) . ?
C39 C40 1.520(7) . ?
C39 C40' 1.540(10) . ?
C41 C42 1.525(6) . ?
C41 C42' 1.540(10) . ?
C43 C44 1.524(9) . ?
C43' C44' 1.547(9) . ?
C45 C46 1.537(9) . ?
C45 C46' 1.541(9) . ?
C47 C48 1.468(5) . ?
C49 C50 1.525(7) . ?
C51 C52 1.530(7) . ?
C51 C52' 1.545(10) . ?
C53 C54' 1.531(7) . ?
C53 C54 1.535(10) . ?
C55 C56 1.527(8) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.50(3) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
O4S C8S 1.391(11) . ?
O4S C8S 1.391(11) 2_855 ?
C8S C9S 1.583(9) . ?
C9S C9S 1.530(9) 2_855 ?

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
N5 Zn1 N3 87.79(11) . . ?
N5 Zn1 N7 86.57(10) . . ?
N3 Zn1 N7 154.25(10) . . ?
N5 Zn1 N1 154.43(11) . . ?
N3 Zn1 N1 86.86(10) . . ?
N7 Zn1 N1 87.48(10) . . ?
N5 Zn1 O1 101.61(10) . . ?
N3 Zn1 O1 101.69(10) . . ?
N7 Zn1 O1 104.06(10) . . ?
N1 Zn1 O1 103.96(10) . . ?
C1 N1 C4 108.8(2) . . ?
C1 N1 Zn1 125.2(2) . . ?
C4 N1 Zn1 125.7(2) . . ?
C4 N2 C5 123.4(3) . . ?
C5 N3 C8 109.3(3) . . ?
C5 N3 Zn1 125.1(2) . . ?
C8 N3 Zn1 124.8(2) . . ?
C8 N4 C9 123.8(3) . . ?
C9 N5 C12 108.8(3) . . ?
C9 N5 Zn1 125.2(2) . . ?
C12 N5 Zn1 125.2(2) . . ?
C12 N6 C13 122.9(3) . . ?
C16 N7 C13 108.5(3) . . ?
C16 N7 Zn1 124.9(2) . . ?
C13 N7 Zn1 126.3(2) . . ?
C16 N8 C1 123.3(3) . . ?
C17 N9 C2 114.7(3) . . ?
C18 N10 C3 114.8(3) . . ?
C27 N11 C6 114.9(3) . . ?
C28 N12 C7 114.9(3) . . ?
C37 N13 C10 114.7(3) . . ?
C38 N14 C11 114.8(3) . . ?
C47 N15 C14 114.8(3) . . ?
C48 N16 C15 114.6(3) . . ?
C17 N17 C19 116.1(3) . . ?
C17 N17 C21 114.7(3) . . ?
C19 N17 C21 115.3(3) . . ?
C18 N18 C25 117.2(3) . . ?
C18 N18 C23 117.1(3) . . ?
C25 N18 C23 115.6(3) . . ?
C27 N19 C29 118.6(4) . . ?
C27 N19 C31 118.4(3) . . ?
C29 N19 C31 115.9(4) . . ?
C28 N20 C35 118.7(7) . . ?
C28 N20 C35' 114.9(5) . . ?
C28 N20 C33 116.3(4) . . ?
C35 N20 C33 101.9(6) . . ?
C35' N20 C33 122.1(6) . . ?
C37 N21 C39 116.6(4) . . ?
C37 N21 C41 114.2(4) . . ?
C39 N21 C41 115.5(4) . . ?
C38 N22 C43 113.8(6) . . ?
C38 N22 C43' 118.4(4) . . ?
C38 N22 C45 121.2(4) . . ?
C43 N22 C45 122.9(7) . . ?
C43' N22 C45 109.6(6) . . ?
C47 N23 C49 116.4(3) . . ?
C47 N23 C51 112.9(3) . . ?
C49 N23 C51 112.2(4) . . ?
C48 N24 C55 116.9(3) . . ?
C48 N24 C53 118.1(3) . . ?
C55 N24 C53 111.1(3) . . ?
N8 C1 N1 128.1(3) . . ?
N8 C1 C2 122.8(3) . . ?
N1 C1 C2 109.0(3) . . ?
N9 C2 C3 123.6(3) . . ?
N9 C2 C1 129.3(3) . . ?
C3 C2 C1 106.9(3) . . ?
N10 C3 C2 122.9(3) . . ?
N10 C3 C4 130.3(3) . . ?
C2 C3 C4 106.8(3) . . ?
N2 C4 N1 127.5(3) . . ?
N2 C4 C3 124.1(3) . . ?
N1 C4 C3 108.4(3) . . ?
N2 C5 N3 128.1(3) . . ?
N2 C5 C6 123.4(3) . . ?
N3 C5 C6 108.5(3) . . ?
N11 C6 C7 123.7(3) . . ?
N11 C6 C5 129.2(3) . . ?
C7 C6 C5 107.0(3) . . ?
N12 C7 C6 122.8(3) . . ?
N12 C7 C8 129.4(3) . . ?
C6 C7 C8 107.5(3) . . ?
N4 C8 N3 127.9(3) . . ?
N4 C8 C7 124.5(3) . . ?
N3 C8 C7 107.6(3) . . ?
N4 C9 N5 127.4(3) . . ?
N4 C9 C10 124.4(3) . . ?
N5 C9 C10 108.2(3) . . ?
N13 C10 C11 122.6(3) . . ?
N13 C10 C9 129.9(3) . . ?
C11 C10 C9 107.4(3) . . ?
N14 C11 C10 124.2(3) . . ?
N14 C11 C12 128.5(3) . . ?
C10 C11 C12 107.3(3) . . ?
N6 C12 N5 128.2(3) . . ?
N6 C12 C11 123.4(3) . . ?
N5 C12 C11 108.3(3) . . ?
N6 C13 N7 126.9(3) . . ?
N6 C13 C14 124.2(3) . . ?
N7 C13 C14 108.9(3) . . ?
N15 C14 C15 122.0(3) . . ?
N15 C14 C13 130.8(3) . . ?
C15 C14 C13 106.9(3) . . ?
N16 C15 C14 124.7(3) . . ?
N16 C15 C16 128.6(3) . . ?
C14 C15 C16 106.7(3) . . ?
N8 C16 N7 128.8(3) . . ?
N8 C16 C15 122.2(3) . . ?
N7 C16 C15 109.0(3) . . ?
N9 C17 N17 118.1(3) . . ?
N9 C17 C18 121.3(3) . . ?
N17 C17 C18 120.6(3) . . ?
N10 C18 N18 118.3(3) . . ?
N10 C18 C17 121.7(3) . . ?
N18 C18 C17 120.0(3) . . ?
N17 C19 C20 111.7(3) . . ?
N17 C21 C22 114.0(4) . . ?
C24 C23 N18 114.0(5) . . ?
N18 C25 C26 111.7(4) . . ?
N11 C27 N19 117.4(4) . . ?
N11 C27 C28 121.1(3) . . ?
N19 C27 C28 121.5(3) . . ?
N12 C28 N20 116.9(4) . . ?
N12 C28 C27 121.7(3) . . ?
N20 C28 C27 121.4(3) . . ?
N19 C29 C30' 110.7(11) . . ?
N19 C29 C30 113.6(5) . . ?
N19 C31 C32 112.9(7) . . ?
N19 C31 C32' 108.9(9) . . ?
C34 C33 N20 113.0(5) . . ?
N20 C35 C36 105.3(9) . . ?
N20 C35' C36' 117.9(7) . . ?
N13 C37 N21 117.5(3) . . ?
N13 C37 C38 122.5(3) . . ?
N21 C37 C38 119.9(3) . . ?
N14 C38 N22 116.6(3) . . ?
N14 C38 C37 120.9(3) . . ?
N22 C38 C37 122.5(3) . . ?
N21 C39 C40 110.1(4) . . ?
N21 C39 C40' 139(4) . . ?
N21 C41 C42 113.9(4) . . ?
N21 C41 C42' 99.4(6) . . ?
N22 C43 C44 116.1(14) . . ?
N22 C43' C44' 106.1(10) . . ?
N22 C45 C46 108.8(7) . . ?
N22 C45 C46' 116.3(7) . . ?
N15 C47 N23 118.3(3) . . ?
N15 C47 C48 122.9(3) . . ?
N23 C47 C48 118.8(3) . . ?
N16 C48 N24 117.9(3) . . ?
N16 C48 C47 120.6(3) . . ?
N24 C48 C47 121.5(3) . . ?
N23 C49 C50 110.0(4) . . ?
N23 C51 C52 113.1(5) . . ?
N23 C51 C52' 131(3) . . ?
N24 C53 C54' 109.8(6) . . ?
N24 C53 C54 119.6(14) . . ?
N24 C55 C56 109.9(4) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 115.8(15) . . ?
C6S C1S C7S 124.0(15) . . ?
C1S C2S C3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C8S O4S C8S 113.0(11) . 2_855 ?
O4S C8S C9S 109.1(8) . . ?
C9S C9S C8S 104.4(4) 2_855 . ?

_refine_diff_density_max         1.551
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.103



