# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_8-O2-7-12Zn-pyridine
_database_code_depnum_ccdc_archive 'CCDC 2064957'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
# was data_Zn_TOC_A_0m

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H49 N5 O3 Zn, 1.562(C H4 O), 0.657(H2 O)'
_chemical_formula_sum            'C42.56 H56.56 N5 O5.22 Zn'
_chemical_formula_weight         787.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   10.7675(10)
_cell_length_b                   11.1454(13)
_cell_length_c                   17.315(2)
_cell_angle_alpha                89.825(5)
_cell_angle_beta                 87.094(6)
_cell_angle_gamma                82.139(5)
_cell_volume                     2055.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7884
_cell_measurement_theta_min      4.7373
_cell_measurement_theta_max      80.0136

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             837.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            19177
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.743
_diffrn_reflns_theta_max         80.176
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8185
_reflns_number_gt                6640
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1183 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A solvate area is occupied by either methanol or water. The major 
methanol fraction is internally hydrogen bonded to form tetramers. 
The minor water fraction, consists of two times three water molecules, 
in part H-bonded to one of the keto oxygen atoms and among themselves. 
Methanol C-O bond distances were restrained to be similar in length. 
Two water O atoms, O5B and O6B, were restrained to be at least 2.80(2) 
Angstrom apart. Water H atom positions were initially refined while a 
damping factor was applied and O-H and H...H distances were 
restrained to 0.84(2) and 1.36(2) Angstrom, respectively. Some water 
H atom positions were further restrained based on hydrogen bonding 
considerations and an anti-bumping restraint was applied to avoid 
close H...H contacts. In the final refinement cycles the damping 
factor was removed and water H atoms were constrained to ride on 
their carrying oxygen atom. Uij components of ADPs for disordered 
atoms closer to each other than 2.0 Angstrom were restrained to be 
similar. Subject to these conditions the occupancy ratio refined to 
0.781(6) to 0.219(6). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.3554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8185
_refine_ls_number_parameters     527
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_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 0.42047(3) 0.58798(3) 0.78442(2) 0.02383(12) Uani 1 1 d . . . . .
O1 O 0.2541(2) 0.1676(2) 0.69758(13) 0.0463(6) Uani 1 1 d D . . . .
O2 O 0.0892(2) 0.6150(2) 1.03518(12) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.6382(2) 0.95708(19) 0.90494(12) 0.0375(5) Uani 1 1 d . . . . .
N1 N 0.3276(2) 0.43079(19) 0.78425(12) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.3323(2) 0.63078(19) 0.89489(13) 0.0232(4) Uani 1 1 d . . . . .
N3 N 0.5459(2) 0.7125(2) 0.80781(13) 0.0255(5) Uani 1 1 d . . . . .
N4 N 0.5453(2) 0.5117(2) 0.69912(13) 0.0254(5) Uani 1 1 d . . . . .
N5 N 0.2837(2) 0.7002(2) 0.72202(13) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.3511(3) 0.3429(2) 0.72740(15) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.2628(3) 0.2552(3) 0.73841(17) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.1815(3) 0.2920(2) 0.81073(16) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.2333(2) 0.4064(2) 0.83291(15) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.1886(3) 0.4752(2) 0.89752(15) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.118774 0.450338 0.925976 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2341(2) 0.5755(2) 0.92500(15) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.1789(3) 0.6390(2) 0.99600(16) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.2544(3) 0.7414(2) 1.00941(15) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.3482(2) 0.7257(2) 0.94112(15) 0.0237(5) Uani 1 1 d . . . . .
C10 C 0.4391(3) 0.8002(2) 0.92788(16) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.439397 0.864333 0.963838 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5301(3) 0.7918(2) 0.86776(16) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.6281(3) 0.8726(2) 0.86193(17) 0.0289(6) Uani 1 1 d . . . . .
C13 C 0.7144(3) 0.8302(3) 0.79252(17) 0.0313(6) Uani 1 1 d . . . . .
C14 C 0.6490(3) 0.7293(2) 0.76233(16) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.6945(3) 0.6603(3) 0.69938(17) 0.0298(6) Uani 1 1 d . . . . .
H15 H 0.765832 0.684253 0.672147 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6484(3) 0.5575(3) 0.66963(16) 0.0271(6) Uani 1 1 d . . . . .
C17 C 0.7075(3) 0.4837(3) 0.60594(16) 0.0293(6) Uani 1 1 d . . . . .
C18 C 0.6361(3) 0.3924(3) 0.59695(16) 0.0293(6) Uani 1 1 d . . . . .
C19 C 0.5357(3) 0.4104(2) 0.65563(15) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.4438(3) 0.3351(2) 0.66932(16) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.445402 0.269883 0.633916 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2023(3) 0.1929(3) 0.87285(19) 0.0379(7) Uani 1 1 d . . . . .
H21A H 0.147376 0.218799 0.919085 0.045 Uiso 1 1 calc R U . . .
H21B H 0.175442 0.117915 0.852871 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3362(4) 0.1637(3) 0.8975(2) 0.0510(9) Uani 1 1 d . . . . .
H22A H 0.391540 0.136629 0.852414 0.077 Uiso 1 1 calc R U . . .
H22B H 0.340692 0.099380 0.936329 0.077 Uiso 1 1 calc R U . . .
H22C H 0.362825 0.236349 0.919588 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0413(3) 0.3150(3) 0.79298(18) 0.0383(7) Uani 1 1 d . . . . .
H23A H 0.017160 0.239259 0.772184 0.046 Uiso 1 1 calc R U . . .
H23B H -0.008582 0.333908 0.842117 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0060(3) 0.4165(4) 0.7361(2) 0.0480(8) Uani 1 1 d . . . . .
H24A H 0.054769 0.399090 0.687109 0.072 Uiso 1 1 calc R U . . .
H24B H 0.024376 0.493130 0.757414 0.072 Uiso 1 1 calc R U . . .
H24C H -0.083724 0.422714 0.727077 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3153(3) 0.7270(3) 1.08827(17) 0.0327(6) Uani 1 1 d . . . . .
H25A H 0.363846 0.795175 1.095341 0.039 Uiso 1 1 calc R U . . .
H25B H 0.247991 0.732824 1.129724 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4015(4) 0.6094(3) 1.0975(2) 0.0467(8) Uani 1 1 d . . . . .
H26A H 0.353863 0.541209 1.092480 0.070 Uiso 1 1 calc R U . . .
H26B H 0.436745 0.607426 1.148693 0.070 Uiso 1 1 calc R U . . .
H26C H 0.469720 0.603400 1.057490 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1678(3) 0.8635(3) 1.00736(18) 0.0321(6) Uani 1 1 d . . . . .
H27A H 0.103206 0.865800 1.050318 0.039 Uiso 1 1 calc R U . . .
H27B H 0.218164 0.929734 1.016075 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1027(3) 0.8864(3) 0.9319(2) 0.0426(8) Uani 1 1 d . . . . .
H28A H 0.165865 0.886121 0.889054 0.064 Uiso 1 1 calc R U . . .
H28B H 0.049695 0.965265 0.934362 0.064 Uiso 1 1 calc R U . . .
H28C H 0.050524 0.822620 0.923460 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8461(3) 0.7828(3) 0.8209(2) 0.0403(7) Uani 1 1 d . . . . .
H29A H 0.901801 0.753205 0.775711 0.048 Uiso 1 1 calc R U . . .
H29B H 0.881366 0.851005 0.844086 0.048 Uiso 1 1 calc R U . . .
C30 C 0.8468(4) 0.6811(3) 0.8801(2) 0.0495(9) Uani 1 1 d . . . . .
H30A H 0.811323 0.613304 0.857916 0.074 Uiso 1 1 calc R U . . .
H30B H 0.796354 0.710950 0.926499 0.074 Uiso 1 1 calc R U . . .
H30C H 0.933292 0.653802 0.893796 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7220(3) 0.9349(3) 0.7348(2) 0.0415(8) Uani 1 1 d . . . . .
H31A H 0.760595 0.999255 0.759984 0.050 Uiso 1 1 calc R U . . .
H31B H 0.777925 0.904554 0.689871 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5960(4) 0.9898(4) 0.7058(2) 0.0565(10) Uani 1 1 d . . . . .
H32A H 0.608391 1.055161 0.669345 0.085 Uiso 1 1 calc R U . . .
H32B H 0.540679 1.022522 0.749589 0.085 Uiso 1 1 calc R U . . .
H32C H 0.557748 0.927293 0.679592 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8242(3) 0.5050(3) 0.55964(18) 0.0344(6) Uani 1 1 d . . . . .
H33A H 0.867162 0.426313 0.539465 0.041 Uiso 1 1 calc R U . . .
H33B H 0.881577 0.538129 0.594330 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8000(4) 0.5911(4) 0.4923(2) 0.0541(10) Uani 1 1 d . . . . .
H34A H 0.879147 0.596447 0.462823 0.081 Uiso 1 1 calc R U . . .
H34B H 0.764644 0.671500 0.512016 0.081 Uiso 1 1 calc R U . . .
H34C H 0.740621 0.560795 0.458667 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6535(3) 0.2924(3) 0.53811(17) 0.0343(6) Uani 1 1 d . . . . .
H35A H 0.640122 0.215636 0.564097 0.041 Uiso 1 1 calc R U . . .
H35B H 0.741097 0.282960 0.516319 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5641(3) 0.3147(3) 0.47194(18) 0.0412(7) Uani 1 1 d . . . . .
H36A H 0.574376 0.392159 0.447206 0.062 Uiso 1 1 calc R U . . .
H36B H 0.477342 0.316960 0.492479 0.062 Uiso 1 1 calc R U . . .
H36C H 0.583510 0.249152 0.433794 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2699(3) 0.8205(3) 0.72767(18) 0.0350(7) Uani 1 1 d . . . . .
H37 H 0.324257 0.856277 0.759471 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1804(3) 0.8956(3) 0.6895(2) 0.0428(8) Uani 1 1 d . . . . .
H38 H 0.174066 0.981103 0.694541 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1003(3) 0.8441(3) 0.6438(2) 0.0411(7) Uani 1 1 d . . . . .
H39 H 0.036901 0.893338 0.617444 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1141(3) 0.7196(3) 0.63716(18) 0.0366(7) Uani 1 1 d . . . . .
H40 H 0.061112 0.681449 0.605665 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2063(3) 0.6516(3) 0.67713(17) 0.0314(6) Uani 1 1 d . . . . .
H41 H 0.215234 0.565866 0.672544 0.038 Uiso 1 1 calc R U . . .
O4 O -0.0443(5) 0.1337(5) 0.5480(3) 0.0869(16) Uani 0.781(6) 1 d D U P A 1
H4O H -0.082963 0.075467 0.538130 0.130 Uiso 0.781(6) 1 calc R U P A 1
C42 C -0.0632(6) 0.1633(5) 0.6271(3) 0.0587(15) Uani 0.781(6) 1 d D U P A 1
H42A H -0.060985 0.088846 0.657495 0.088 Uiso 0.781(6) 1 calc R U P A 1
H42B H -0.144970 0.213099 0.636101 0.088 Uiso 0.781(6) 1 calc R U P A 1
H42C H 0.003291 0.208680 0.642722 0.088 Uiso 0.781(6) 1 calc R U P A 1
O5 O 0.1803(6) 0.0536(7) 0.4774(3) 0.106(2) Uani 0.781(6) 1 d D U P A 1
H5O H 0.123787 0.085339 0.509097 0.159 Uiso 0.781(6) 1 calc R U P A 1
C43 C 0.2968(8) 0.0558(7) 0.5077(4) 0.084(2) Uani 0.781(6) 1 d D U P A 1
H43A H 0.292485 0.124910 0.543064 0.127 Uiso 0.781(6) 1 calc R U P A 1
H43B H 0.359391 0.063646 0.465517 0.127 Uiso 0.781(6) 1 calc R U P A 1
H43C H 0.320839 -0.019467 0.535865 0.127 Uiso 0.781(6) 1 calc R U P A 1
O4B O 0.0374(14) 0.1673(15) 0.5967(8) 0.077(4) Uani 0.219(6) 1 d D U P A 2
H4A H 0.015298 0.241441 0.587560 0.116 Uiso 0.219(6) 1 d DR U P A 2
H4B H 0.096958 0.165643 0.628596 0.116 Uiso 0.219(6) 1 d DR U P A 2
O5B O 0.155(2) 0.140(2) 0.4534(10) 0.110(6) Uani 0.219(6) 1 d D U P A 2
H5A H 0.097192 0.129752 0.487184 0.165 Uiso 0.219(6) 1 d DR U P A 2
H5B H 0.223792 0.102401 0.478493 0.165 Uiso 0.219(6) 1 d DR U P A 2
O6B O 0.353(2) 0.080(2) 0.5475(11) 0.161(8) Uani 0.219(6) 1 d D U P A 2
H6A H 0.309406 0.084179 0.589487 0.241 Uiso 0.219(6) 1 d DR U P A 2
H6B H 0.373045 0.007236 0.535250 0.241 Uiso 0.219(6) 1 d DR U P A 2


_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 N4 2.051(2) . ?
Zn1 N3 2.118(2) . ?
Zn1 N2 2.118(2) . ?
Zn1 N1 2.133(2) . ?
Zn1 N5 2.133(2) . ?
O1 C2 1.224(3) . ?
O2 C7 1.211(3) . ?
O3 C12 1.222(3) . ?
N1 C4 1.342(3) . ?
N1 C1 1.380(3) . ?
N2 C9 1.363(3) . ?
N2 C6 1.374(3) . ?
N3 C11 1.355(3) . ?
N3 C14 1.362(4) . ?
N4 C16 1.360(3) . ?
N4 C19 1.378(3) . ?
N5 C37 1.331(4) . ?
N5 C41 1.336(4) . ?
C1 C20 1.375(4) . ?
C1 C2 1.460(4) . ?
C2 C3 1.515(4) . ?
C3 C4 1.517(4) . ?
C3 C21 1.542(4) . ?
C3 C23 1.543(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.477(4) . ?
C7 C8 1.513(4) . ?
C8 C9 1.511(4) . ?
C8 C27 1.543(4) . ?
C8 C25 1.543(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.477(4) . ?
C12 C13 1.517(4) . ?
C13 C14 1.514(4) . ?
C13 C31 1.542(4) . ?
C13 C29 1.548(4) . ?
C14 C15 1.366(4) . ?
C15 C16 1.417(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.445(4) . ?
C17 C18 1.371(4) . ?
C17 C33 1.502(4) . ?
C18 C19 1.440(4) . ?
C18 C35 1.499(4) . ?
C19 C20 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.517(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
O4 C42 1.408(6) . ?
O4 H4O 0.8400 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C43 1.387(9) . ?
O5 H5O 0.8400 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O4B H4A 0.8452 . ?
O4B H4B 0.8652 . ?
O5B H5A 0.8484 . ?
O5B H5B 0.9318 . ?
O6B H6A 0.8437 . ?
O6B H6B 0.8355 . ?

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
N4 Zn1 N3 89.25(9) . . ?
N4 Zn1 N2 161.34(9) . . ?
N3 Zn1 N2 87.68(9) . . ?
N4 Zn1 N1 89.67(9) . . ?
N3 Zn1 N1 162.98(8) . . ?
N2 Zn1 N1 87.93(8) . . ?
N4 Zn1 N5 103.38(9) . . ?
N3 Zn1 N5 100.80(9) . . ?
N2 Zn1 N5 95.27(9) . . ?
N1 Zn1 N5 95.97(9) . . ?
C4 N1 C1 110.0(2) . . ?
C4 N1 Zn1 127.01(18) . . ?
C1 N1 Zn1 122.79(18) . . ?
C9 N2 C6 109.4(2) . . ?
C9 N2 Zn1 126.87(17) . . ?
C6 N2 Zn1 123.05(17) . . ?
C11 N3 C14 110.5(2) . . ?
C11 N3 Zn1 124.43(18) . . ?
C14 N3 Zn1 124.94(18) . . ?
C16 N4 C19 106.3(2) . . ?
C16 N4 Zn1 126.51(18) . . ?
C19 N4 Zn1 126.98(18) . . ?
C37 N5 C41 117.6(3) . . ?
C37 N5 Zn1 121.65(19) . . ?
C41 N5 Zn1 120.77(19) . . ?
C20 C1 N1 126.6(2) . . ?
C20 C1 C2 123.8(2) . . ?
N1 C1 C2 109.6(2) . . ?
O1 C2 C1 127.3(3) . . ?
O1 C2 C3 125.3(3) . . ?
C1 C2 C3 107.4(2) . . ?
C2 C3 C4 100.5(2) . . ?
C2 C3 C21 110.2(2) . . ?
C4 C3 C21 112.0(2) . . ?
C2 C3 C23 111.2(2) . . ?
C4 C3 C23 113.1(2) . . ?
C21 C3 C23 109.6(2) . . ?
N1 C4 C5 124.6(2) . . ?
N1 C4 C3 112.5(2) . . ?
C5 C4 C3 122.8(2) . . ?
C6 C5 C4 127.2(3) . . ?
C6 C5 H5 116.4 . . ?
C4 C5 H5 116.4 . . ?
N2 C6 C5 128.4(2) . . ?
N2 C6 C7 110.1(2) . . ?
C5 C6 C7 121.5(2) . . ?
O2 C7 C6 126.6(3) . . ?
O2 C7 C8 126.6(2) . . ?
C6 C7 C8 106.8(2) . . ?
C9 C8 C7 101.2(2) . . ?
C9 C8 C27 112.2(2) . . ?
C7 C8 C27 109.6(2) . . ?
C9 C8 C25 113.5(2) . . ?
C7 C8 C25 110.6(2) . . ?
C27 C8 C25 109.5(2) . . ?
N2 C9 C10 124.5(3) . . ?
N2 C9 C8 112.6(2) . . ?
C10 C9 C8 123.0(2) . . ?
C9 C10 C11 127.1(3) . . ?
C9 C10 H10 116.4 . . ?
C11 C10 H10 116.4 . . ?
N3 C11 C10 127.8(2) . . ?
N3 C11 C12 109.8(2) . . ?
C10 C11 C12 122.4(2) . . ?
O3 C12 C11 126.6(3) . . ?
O3 C12 C13 126.5(3) . . ?
C11 C12 C13 106.9(2) . . ?
C14 C13 C12 100.8(2) . . ?
C14 C13 C31 113.7(2) . . ?
C12 C13 C31 110.4(2) . . ?
C14 C13 C29 112.2(2) . . ?
C12 C13 C29 108.8(2) . . ?
C31 C13 C29 110.6(3) . . ?
N3 C14 C15 125.2(2) . . ?
N3 C14 C13 111.9(2) . . ?
C15 C14 C13 122.8(3) . . ?
C14 C15 C16 128.1(3) . . ?
C14 C15 H15 116.0 . . ?
C16 C15 H15 116.0 . . ?
N4 C16 C15 124.6(3) . . ?
N4 C16 C17 110.6(2) . . ?
C15 C16 C17 124.7(3) . . ?
C18 C17 C16 106.4(3) . . ?
C18 C17 C33 127.7(3) . . ?
C16 C17 C33 125.9(3) . . ?
C17 C18 C19 106.6(2) . . ?
C17 C18 C35 128.6(3) . . ?
C19 C18 C35 124.7(3) . . ?
N4 C19 C20 124.0(2) . . ?
N4 C19 C18 110.1(2) . . ?
C20 C19 C18 125.8(3) . . ?
C1 C20 C19 128.4(3) . . ?
C1 C20 H20 115.8 . . ?
C19 C20 H20 115.8 . . ?
C22 C21 C3 115.1(3) . . ?
C22 C21 H21A 108.5 . . ?
C3 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C3 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 115.2(3) . . ?
C24 C23 H23A 108.5 . . ?
C3 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C3 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C8 114.4(3) . . ?
C26 C25 H25A 108.7 . . ?
C8 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C8 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C8 113.7(2) . . ?
C28 C27 H27A 108.8 . . ?
C8 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C8 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C13 114.1(3) . . ?
C30 C29 H29A 108.7 . . ?
C13 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C13 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C13 114.2(3) . . ?
C32 C31 H31A 108.7 . . ?
C13 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C13 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.9(3) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 113.2(3) . . ?
C18 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C18 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 123.1(3) . . ?
N5 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 118.7(3) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N5 C41 C40 123.2(3) . . ?
N5 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C42 O4 H4O 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O5 H5O 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H4A O4B H4B 105.3 . . ?
H5A O5B H5B 99.2 . . ?
H6A O6B H6B 108.9 . . ?

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
C4 N1 C1 C20 -177.3(3) . . . . ?
Zn1 N1 C1 C20 7.8(4) . . . . ?
C4 N1 C1 C2 1.6(3) . . . . ?
Zn1 N1 C1 C2 -173.27(18) . . . . ?
C20 C1 C2 O1 -3.2(5) . . . . ?
N1 C1 C2 O1 177.8(3) . . . . ?
C20 C1 C2 C3 176.8(3) . . . . ?
N1 C1 C2 C3 -2.2(3) . . . . ?
O1 C2 C3 C4 -178.2(3) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
O1 C2 C3 C21 63.5(4) . . . . ?
C1 C2 C3 C21 -116.5(3) . . . . ?
O1 C2 C3 C23 -58.2(4) . . . . ?
C1 C2 C3 C23 121.8(3) . . . . ?
C1 N1 C4 C5 178.3(3) . . . . ?
Zn1 N1 C4 C5 -7.1(4) . . . . ?
C1 N1 C4 C3 -0.4(3) . . . . ?
Zn1 N1 C4 C3 174.26(18) . . . . ?
C2 C3 C4 N1 -0.9(3) . . . . ?
C21 C3 C4 N1 116.1(3) . . . . ?
C23 C3 C4 N1 -119.5(3) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C21 C3 C4 C5 -62.6(4) . . . . ?
C23 C3 C4 C5 61.8(3) . . . . ?
N1 C4 C5 C6 -2.8(5) . . . . ?
C3 C4 C5 C6 175.7(3) . . . . ?
C9 N2 C6 C5 -178.5(3) . . . . ?
Zn1 N2 C6 C5 10.6(4) . . . . ?
C9 N2 C6 C7 0.9(3) . . . . ?
Zn1 N2 C6 C7 -170.07(17) . . . . ?
C4 C5 C6 N2 0.7(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
N2 C6 C7 O2 177.9(3) . . . . ?
C5 C6 C7 O2 -2.6(5) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 178.5(2) . . . . ?
O2 C7 C8 C9 -178.3(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
O2 C7 C8 C27 -59.7(4) . . . . ?
C6 C7 C8 C27 119.1(2) . . . . ?
O2 C7 C8 C25 61.1(4) . . . . ?
C6 C7 C8 C25 -120.0(2) . . . . ?
C6 N2 C9 C10 179.6(2) . . . . ?
Zn1 N2 C9 C10 -9.8(4) . . . . ?
C6 N2 C9 C8 -0.5(3) . . . . ?
Zn1 N2 C9 C8 170.02(17) . . . . ?
C7 C8 C9 N2 -0.1(3) . . . . ?
C27 C8 C9 N2 -116.7(2) . . . . ?
C25 C8 C9 N2 118.5(2) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C27 C8 C9 C10 63.1(3) . . . . ?
C25 C8 C9 C10 -61.7(3) . . . . ?
N2 C9 C10 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C14 N3 C11 C10 -177.4(3) . . . . ?
Zn1 N3 C11 C10 6.4(4) . . . . ?
C14 N3 C11 C12 1.9(3) . . . . ?
Zn1 N3 C11 C12 -174.36(17) . . . . ?
C9 C10 C11 N3 3.1(5) . . . . ?
C9 C10 C11 C12 -176.1(3) . . . . ?
N3 C11 C12 O3 177.1(3) . . . . ?
C10 C11 C12 O3 -3.6(5) . . . . ?
N3 C11 C12 C13 -3.2(3) . . . . ?
C10 C11 C12 C13 176.1(3) . . . . ?
O3 C12 C13 C14 -177.2(3) . . . . ?
C11 C12 C13 C14 3.1(3) . . . . ?
O3 C12 C13 C31 -56.8(4) . . . . ?
C11 C12 C13 C31 123.5(3) . . . . ?
O3 C12 C13 C29 64.7(4) . . . . ?
C11 C12 C13 C29 -115.0(3) . . . . ?
C11 N3 C14 C15 176.7(3) . . . . ?
Zn1 N3 C14 C15 -7.1(4) . . . . ?
C11 N3 C14 C13 0.3(3) . . . . ?
Zn1 N3 C14 C13 176.47(18) . . . . ?
C12 C13 C14 N3 -2.1(3) . . . . ?
C31 C13 C14 N3 -120.2(3) . . . . ?
C29 C13 C14 N3 113.4(3) . . . . ?
C12 C13 C14 C15 -178.6(3) . . . . ?
C31 C13 C14 C15 63.3(4) . . . . ?
C29 C13 C14 C15 -63.1(4) . . . . ?
N3 C14 C15 C16 -1.9(5) . . . . ?
C13 C14 C15 C16 174.1(3) . . . . ?
C19 N4 C16 C15 -177.9(3) . . . . ?
Zn1 N4 C16 C15 7.3(4) . . . . ?
C19 N4 C16 C17 -0.4(3) . . . . ?
Zn1 N4 C16 C17 -175.18(18) . . . . ?
C14 C15 C16 N4 2.0(5) . . . . ?
C14 C15 C16 C17 -175.1(3) . . . . ?
N4 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C18 178.3(3) . . . . ?
N4 C16 C17 C33 -179.3(3) . . . . ?
C15 C16 C17 C33 -1.8(4) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C33 C17 C18 C19 179.3(3) . . . . ?
C16 C17 C18 C35 178.4(3) . . . . ?
C33 C17 C18 C35 -1.5(5) . . . . ?
C16 N4 C19 C20 177.8(3) . . . . ?
Zn1 N4 C19 C20 -7.5(4) . . . . ?
C16 N4 C19 C18 -0.1(3) . . . . ?
Zn1 N4 C19 C18 174.66(18) . . . . ?
C17 C18 C19 N4 0.5(3) . . . . ?
C35 C18 C19 N4 -178.7(3) . . . . ?
C17 C18 C19 C20 -177.3(3) . . . . ?
C35 C18 C19 C20 3.5(4) . . . . ?
N1 C1 C20 C19 1.8(5) . . . . ?
C2 C1 C20 C19 -177.0(3) . . . . ?
N4 C19 C20 C1 -2.4(5) . . . . ?
C18 C19 C20 C1 175.2(3) . . . . ?
C2 C3 C21 C22 59.0(3) . . . . ?
C4 C3 C21 C22 -52.0(4) . . . . ?
C23 C3 C21 C22 -178.4(3) . . . . ?
C2 C3 C23 C24 -61.6(3) . . . . ?
C4 C3 C23 C24 50.6(4) . . . . ?
C21 C3 C23 C24 176.4(3) . . . . ?
C9 C8 C25 C26 -54.5(3) . . . . ?
C7 C8 C25 C26 58.4(3) . . . . ?
C27 C8 C25 C26 179.3(3) . . . . ?
C9 C8 C27 C28 53.1(3) . . . . ?
C7 C8 C27 C28 -58.4(3) . . . . ?
C25 C8 C27 C28 -179.9(3) . . . . ?
C14 C13 C29 C30 -53.6(4) . . . . ?
C12 C13 C29 C30 57.0(3) . . . . ?
C31 C13 C29 C30 178.4(3) . . . . ?
C14 C13 C31 C32 54.7(4) . . . . ?
C12 C13 C31 C32 -57.7(4) . . . . ?
C29 C13 C31 C32 -178.2(3) . . . . ?
C18 C17 C33 C34 93.5(4) . . . . ?
C16 C17 C33 C34 -86.4(4) . . . . ?
C17 C18 C35 C36 -102.0(4) . . . . ?
C19 C18 C35 C36 77.1(4) . . . . ?
C41 N5 C37 C38 -0.1(5) . . . . ?
Zn1 N5 C37 C38 -178.4(3) . . . . ?
N5 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C37 N5 C41 C40 -0.1(4) . . . . ?
Zn1 N5 C41 C40 178.2(2) . . . . ?
C39 C40 C41 N5 -0.2(5) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_8-O2-7-18
_database_code_depnum_ccdc_archive 'CCDC 2064958'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
# was data_TOC_g_0m

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 N4 O3, 0.323(C H4 O)'
_chemical_formula_sum            'C36.32 H47.29 N4 O3.32'
_chemical_formula_weight         593.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   12.2252(4)
_cell_length_b                   12.1333(4)
_cell_length_c                   22.9886(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.0171(16)
_cell_angle_gamma                90
_cell_volume                     3409.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      3.6429
_cell_measurement_theta_max      78.9748

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1279.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            36871
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         79.933
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             13171
_reflns_number_gt                12382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.812
_reflns_Friedel_fraction_full    0.919

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure is metrically pseudo-tetragonal, but has actual monoclinic 
Pc symmetric. It is twinned by pseudo-orthorhombic symmetry (beta angle 
90.196(2)) and was refined as a 2-component twin (twin law 1 0 0, 0 -1 0, 
0 0 -1). The twin ratio refined to 0.550(1) to 0.450(1). 
A solvate pocket is partially occupied, inducing disorder of two nearby 
ethyl moieties in the two molecules. Equivelent C-C bond distances 
in disordered units were restrained to be similar, and Uij components of ADPs 
were restrained to be similar for disordered atoms closer to each other than 
2.0 Angstrom. The methanol hydroxyl H atom was restrained to be H-bonded to 
O1B of a neighboring atom. Subject to these conditions the occupancy rate 
of the methanol refined to 0.648(8), and the associated occupancy ratios 
of the ethyl units to 0.648(8) to 0.352(8). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+0.1612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(10)
_chemical_absolute_configuration ukn
_refine_ls_number_reflns         13171
_refine_ls_number_parameters     851
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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
O1 O -0.0860(10) 0.3202(11) 0.3397(8) 0.143(5) Uani 0.646(8) 1 d . U P A 1
H1D H -0.038025 0.284147 0.357628 0.172 Uiso 0.646(8) 1 calc DR U P A 1
C1 C -0.0458(16) 0.3552(16) 0.2903(11) 0.126(5) Uani 0.646(8) 1 d . U P A 1
H1A H -0.058381 0.299732 0.260082 0.151 Uiso 0.646(8) 1 calc R U P A 1
H1B H 0.032975 0.367881 0.294624 0.151 Uiso 0.646(8) 1 calc R U P A 1
H1C H -0.081807 0.424281 0.279306 0.151 Uiso 0.646(8) 1 calc R U P A 1
O1A O 0.9120(3) 0.0860(2) 0.63259(18) 0.0409(8) Uani 1 1 d . . . . .
O2A O 0.4953(3) -0.0201(2) 0.64512(17) 0.0399(9) Uani 1 1 d . . . . .
O3A O 0.1807(2) 0.5330(2) 0.61918(17) 0.0387(8) Uani 1 1 d . . . . .
N1A N 0.7563(2) 0.3295(3) 0.62537(15) 0.0234(6) Uani 1 1 d . . . . .
N2A N 0.5154(3) 0.2642(3) 0.62681(17) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.551008 0.326633 0.622336 0.031 Uiso 1 1 calc R U . . .
N3A N 0.4656(3) 0.5027(3) 0.62131(17) 0.0265(7) Uani 1 1 d . . . . .
N4A N 0.7014(3) 0.5638(3) 0.62069(16) 0.0234(7) Uani 1 1 d . . . . .
H4A H 0.664970 0.502109 0.626084 0.028 Uiso 1 1 calc R U . . .
C1A C 0.8594(3) 0.3720(3) 0.62308(18) 0.0241(8) Uani 1 1 d . . . . .
C2A C 0.9473(3) 0.2841(3) 0.6257(2) 0.0265(8) Uani 1 1 d . . . . .
C3A C 0.8793(3) 0.1812(3) 0.6302(2) 0.0284(9) Uani 1 1 d . . . . .
C4A C 0.7644(3) 0.2188(3) 0.6307(2) 0.0266(9) Uani 1 1 d . . . . .
C5A C 0.6768(4) 0.1436(4) 0.6355(2) 0.0293(9) Uani 1 1 d . . . . .
H5A H 0.696779 0.068483 0.640314 0.035 Uiso 1 1 calc R U . . .
C6A C 0.5683(4) 0.1644(4) 0.6341(2) 0.0293(10) Uani 1 1 d . . . . .
C7A C 0.4826(4) 0.0797(4) 0.6386(2) 0.0293(10) Uani 1 1 d . . . . .
C8A C 0.3718(4) 0.1391(4) 0.6347(2) 0.0296(9) Uani 1 1 d . . . . .
C9A C 0.4046(4) 0.2589(3) 0.6271(2) 0.0299(9) Uani 1 1 d . . . . .
C10A C 0.3353(3) 0.3469(4) 0.62325(19) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.259334 0.330473 0.621633 0.036 Uiso 1 1 calc R U . . .
C11A C 0.3640(3) 0.4590(4) 0.62143(19) 0.0278(8) Uani 1 1 d . . . . .
C12A C 0.2790(4) 0.5466(4) 0.6230(2) 0.0318(9) Uani 1 1 d . . . . .
C13A C 0.3396(4) 0.6554(4) 0.6311(2) 0.0333(10) Uani 1 1 d . . . . .
C14A C 0.4576(3) 0.6149(3) 0.6234(2) 0.0275(8) Uani 1 1 d . . . . .
C15A C 0.5432(4) 0.6888(4) 0.6199(2) 0.0294(9) Uani 1 1 d . . . . .
H15A H 0.523899 0.764641 0.620735 0.035 Uiso 1 1 calc R U . . .
C16A C 0.6548(3) 0.6657(3) 0.61521(19) 0.0252(8) Uani 1 1 d . . . . .
C17A C 0.7430(4) 0.7426(3) 0.60691(19) 0.0276(9) Uani 1 1 d . . . . .
C18A C 0.8389(3) 0.6854(3) 0.6084(2) 0.0285(9) Uani 1 1 d D U . . .
C19A C 0.8135(3) 0.5714(3) 0.61658(19) 0.0259(8) Uani 1 1 d . . . . .
C20A C 0.8846(3) 0.4815(3) 0.61882(19) 0.0253(8) Uani 1 1 d . . . . .
H20A H 0.960351 0.498639 0.617166 0.030 Uiso 1 1 calc R U . . .
C21A C 1.0174(4) 0.2816(4) 0.5700(2) 0.0319(9) Uani 1 1 d . . . . .
H21A H 1.062894 0.349021 0.568943 0.038 Uiso 1 1 calc R U . . .
H21B H 1.067558 0.217647 0.572286 0.038 Uiso 1 1 calc R U . . .
C22A C 0.9534(4) 0.2741(4) 0.5136(2) 0.0383(10) Uani 1 1 d . . . . .
H22A H 1.004216 0.274107 0.480694 0.057 Uiso 1 1 calc R U . . .
H22B H 0.904058 0.337505 0.510502 0.057 Uiso 1 1 calc R U . . .
H22C H 0.910469 0.205873 0.513294 0.057 Uiso 1 1 calc R U . . .
C23A C 1.0212(4) 0.2951(4) 0.6801(2) 0.0347(10) Uani 1 1 d . . . . .
H23A H 1.071616 0.231287 0.681420 0.042 Uiso 1 1 calc R U . . .
H23B H 1.066149 0.362498 0.676162 0.042 Uiso 1 1 calc R U . . .
C24A C 0.9592(5) 0.3006(5) 0.7370(2) 0.0480(13) Uani 1 1 d . . . . .
H24A H 0.913646 0.367049 0.737556 0.072 Uiso 1 1 calc R U . . .
H24B H 1.011284 0.303126 0.769380 0.072 Uiso 1 1 calc R U . . .
H24C H 0.912655 0.235304 0.740838 0.072 Uiso 1 1 calc R U . . .
C25A C 0.3051(4) 0.0928(4) 0.5842(3) 0.0421(11) Uani 1 1 d . . . . .
H25A H 0.239989 0.139975 0.578344 0.051 Uiso 1 1 calc R U . . .
H25B H 0.278957 0.018285 0.594935 0.051 Uiso 1 1 calc R U . . .
C26A C 0.3686(5) 0.0847(5) 0.5255(3) 0.0527(13) Uani 1 1 d . . . . .
H26A H 0.318343 0.061672 0.494617 0.079 Uiso 1 1 calc R U . . .
H26B H 0.427612 0.030510 0.529262 0.079 Uiso 1 1 calc R U . . .
H26C H 0.399688 0.156851 0.515874 0.079 Uiso 1 1 calc R U . . .
C27A C 0.3092(4) 0.1204(4) 0.6929(2) 0.0390(11) Uani 1 1 d . . . . .
H27A H 0.236022 0.154847 0.689740 0.047 Uiso 1 1 calc R U . . .
H27B H 0.298183 0.040199 0.698367 0.047 Uiso 1 1 calc R U . . .
C28A C 0.3659(6) 0.1660(5) 0.7462(3) 0.0571(15) Uani 1 1 d . . . . .
H28A H 0.441020 0.138004 0.747821 0.086 Uiso 1 1 calc R U . . .
H28B H 0.326252 0.142786 0.781191 0.086 Uiso 1 1 calc R U . . .
H28C H 0.367080 0.246626 0.744171 0.086 Uiso 1 1 calc R U . . .
C29A C 0.3031(4) 0.7451(4) 0.5902(2) 0.0373(10) Uani 1 1 d . . . . .
H29A H 0.343548 0.813469 0.599697 0.045 Uiso 1 1 calc R U . . .
H29B H 0.224409 0.759635 0.596827 0.045 Uiso 1 1 calc R U . . .
C30A C 0.3202(5) 0.7190(5) 0.5258(2) 0.0462(12) Uani 1 1 d . . . . .
H30A H 0.291742 0.779735 0.502134 0.069 Uiso 1 1 calc R U . . .
H30B H 0.281305 0.650880 0.515919 0.069 Uiso 1 1 calc R U . . .
H30C H 0.398462 0.709578 0.518090 0.069 Uiso 1 1 calc R U . . .
C31A C 0.3196(4) 0.6930(5) 0.6963(2) 0.0470(12) Uani 1 1 d . . . . .
H31A H 0.361821 0.761318 0.703325 0.056 Uiso 1 1 calc R U . . .
H31B H 0.241138 0.711292 0.700874 0.056 Uiso 1 1 calc R U . . .
C32A C 0.3503(7) 0.6098(7) 0.7422(3) 0.0680(19) Uani 1 1 d . . . . .
H32A H 0.318799 0.537961 0.732204 0.102 Uiso 1 1 calc R U . . .
H32B H 0.321885 0.633823 0.779990 0.102 Uiso 1 1 calc R U . . .
H32C H 0.430110 0.603517 0.744260 0.102 Uiso 1 1 calc R U . . .
C33A C 0.7285(4) 0.8627(3) 0.5938(2) 0.0354(10) Uani 1 1 d . . . . .
H33A H 0.792545 0.903984 0.608683 0.042 Uiso 1 1 calc R U . . .
H33B H 0.662717 0.890301 0.614240 0.042 Uiso 1 1 calc R U . . .
C34A C 0.7164(6) 0.8841(5) 0.5286(3) 0.0634(18) Uani 1 1 d . . . . .
H34A H 0.777012 0.849042 0.507709 0.095 Uiso 1 1 calc R U . . .
H34B H 0.717513 0.963667 0.521295 0.095 Uiso 1 1 calc R U . . .
H34C H 0.646883 0.853274 0.514917 0.095 Uiso 1 1 calc R U . . .
C35A C 0.9526(11) 0.7337(19) 0.6060(7) 0.041(3) Uani 0.646(8) 1 d D U P A 1
H35A H 0.955229 0.789389 0.574588 0.049 Uiso 0.646(8) 1 calc R U P A 1
H35B H 1.004839 0.674359 0.595803 0.049 Uiso 0.646(8) 1 calc R U P A 1
C36A C 0.9897(8) 0.7870(9) 0.6622(5) 0.068(3) Uani 0.646(8) 1 d D U P A 1
H36A H 1.059935 0.824031 0.655931 0.102 Uiso 0.646(8) 1 calc R U P A 1
H36B H 0.997983 0.730432 0.692256 0.102 Uiso 0.646(8) 1 calc R U P A 1
H36C H 0.935023 0.841169 0.674665 0.102 Uiso 0.646(8) 1 calc R U P A 1
C35C C 0.952(2) 0.728(4) 0.5946(13) 0.043(4) Uani 0.354(8) 1 d D U P A 2
H35E H 1.004261 0.698850 0.623433 0.052 Uiso 0.354(8) 1 calc R U P A 2
H35F H 0.951695 0.809794 0.598238 0.052 Uiso 0.354(8) 1 calc R U P A 2
C36C C 0.9906(12) 0.6964(14) 0.5323(8) 0.054(3) Uani 0.354(8) 1 d D U P A 2
H36G H 0.943763 0.732488 0.503402 0.081 Uiso 0.354(8) 1 calc R U P A 2
H36H H 0.985859 0.616247 0.527512 0.081 Uiso 0.354(8) 1 calc R U P A 2
H36I H 1.066459 0.720168 0.526797 0.081 Uiso 0.354(8) 1 calc R U P A 2
O1B O 0.0939(3) 1.1887(3) 0.37607(18) 0.0395(8) Uani 1 1 d . . . . .
O2B O 0.5100(3) 1.2885(3) 0.35540(19) 0.0469(9) Uani 1 1 d . . . . .
O3B O 0.8202(3) 0.7312(3) 0.37480(19) 0.0497(9) Uani 1 1 d . . . . .
N1B N 0.2453(3) 0.9420(3) 0.37761(16) 0.0257(7) Uani 1 1 d . . . . .
N2B N 0.4880(3) 1.0047(3) 0.37220(19) 0.0309(8) Uani 1 1 d . . . . .
H2B H 0.451391 0.942738 0.376597 0.037 Uiso 1 1 calc R U . . .
N3B N 0.5358(3) 0.7632(3) 0.37945(18) 0.0325(8) Uani 1 1 d . . . . .
N4B N 0.2991(3) 0.7081(3) 0.38309(16) 0.0240(7) Uani 1 1 d . . . . .
H4B H 0.336325 0.769517 0.378219 0.029 Uiso 1 1 calc R U . . .
C1B C 0.1425(3) 0.9019(3) 0.3813(2) 0.0261(8) Uani 1 1 d . . . . .
C2B C 0.0550(4) 0.9915(4) 0.3806(2) 0.0290(9) Uani 1 1 d . . . . .
C3B C 0.1273(4) 1.0926(4) 0.3774(2) 0.0318(9) Uani 1 1 d . . . . .
C4B C 0.2402(4) 1.0539(4) 0.3740(2) 0.0292(9) Uani 1 1 d . . . . .
C5B C 0.3266(4) 1.1272(3) 0.3679(2) 0.0307(10) Uani 1 1 d . . . . .
H5B H 0.306775 1.202619 0.364202 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4374(4) 1.1055(4) 0.3666(2) 0.0314(10) Uani 1 1 d . . . . .
C7B C 0.5245(4) 1.1878(4) 0.3603(3) 0.0413(12) Uani 1 1 d . . . . .
C8B C 0.6324(4) 1.1282(5) 0.3621(3) 0.0444(13) Uani 1 1 d . . . . .
C9B C 0.5990(3) 1.0086(4) 0.3704(2) 0.0352(10) Uani 1 1 d . . . . .
C10B C 0.6671(3) 0.9191(4) 0.3728(2) 0.0349(10) Uani 1 1 d . . . . .
H10B H 0.743333 0.934242 0.372511 0.042 Uiso 1 1 calc R U . . .
C11B C 0.6371(4) 0.8070(4) 0.3757(2) 0.0352(10) Uani 1 1 d . . . . .
C12B C 0.7218(4) 0.7185(4) 0.3749(2) 0.0363(10) Uani 1 1 d . . . . .
C13B C 0.6578(4) 0.6099(4) 0.3719(3) 0.0394(12) Uani 1 1 d . . . . .
C14B C 0.5429(3) 0.6501(4) 0.3791(2) 0.0299(9) Uani 1 1 d . . . . .
C15B C 0.4556(4) 0.5797(4) 0.3839(2) 0.0290(9) Uani 1 1 d . . . . .
H15B H 0.473226 0.503437 0.385191 0.035 Uiso 1 1 calc R U . . .
C16B C 0.3438(4) 0.6049(3) 0.38715(18) 0.0266(9) Uani 1 1 d . . . . .
C17B C 0.2551(4) 0.5289(3) 0.39552(19) 0.0274(9) Uani 1 1 d . . . . .
C18B C 0.1588(3) 0.5890(3) 0.39647(19) 0.0272(9) Uani 1 1 d D . . . .
C19B C 0.1874(3) 0.7013(3) 0.38776(19) 0.0253(8) Uani 1 1 d . . . . .
C20B C 0.1159(3) 0.7911(3) 0.3855(2) 0.0277(9) Uani 1 1 d . . . . .
H20B H 0.040072 0.774190 0.386889 0.033 Uiso 1 1 calc R U . . .
C21B C -0.0170(4) 0.9846(4) 0.3257(2) 0.0369(11) Uani 1 1 d . . . . .
H21C H -0.060362 0.915744 0.327447 0.044 Uiso 1 1 calc R U . . .
H21D H -0.069065 1.047066 0.326024 0.044 Uiso 1 1 calc R U . . .
C22B C 0.0452(5) 0.9866(4) 0.2689(2) 0.0448(12) Uani 1 1 d . . . . .
H22D H -0.006355 0.979928 0.236468 0.067 Uiso 1 1 calc R U . . .
H22E H 0.096854 0.924849 0.267927 0.067 Uiso 1 1 calc R U . . .
H22F H 0.085335 1.056162 0.265631 0.067 Uiso 1 1 calc R U . . .
C23B C -0.0147(4) 0.9915(4) 0.4363(2) 0.0367(10) Uani 1 1 d . . . . .
H23C H -0.063546 1.056579 0.435532 0.044 Uiso 1 1 calc R U . . .
H23D H -0.061532 0.924968 0.436230 0.044 Uiso 1 1 calc R U . . .
C24B C 0.0502(5) 0.9936(5) 0.4925(2) 0.0416(11) Uani 1 1 d . . . . .
H24D H 0.097044 0.928199 0.494597 0.062 Uiso 1 1 calc R U . . .
H24E H -0.000273 0.993871 0.525669 0.062 Uiso 1 1 calc R U . . .
H24F H 0.095645 1.060076 0.493696 0.062 Uiso 1 1 calc R U . . .
C25B C 0.6911(5) 1.1484(5) 0.3047(3) 0.0585(16) Uani 1 1 d . . . . .
H25C H 0.704370 1.228492 0.300767 0.070 Uiso 1 1 calc R U . . .
H25D H 0.763276 1.111576 0.306336 0.070 Uiso 1 1 calc R U . . .
C26B C 0.6361(8) 1.1117(7) 0.2547(4) 0.078(2) Uani 1 1 d . . . . .
H26D H 0.563508 1.145788 0.252884 0.094 Uiso 1 1 calc R U . . .
H26E H 0.628344 1.031368 0.256103 0.094 Uiso 1 1 calc R U . . .
H26F H 0.678140 1.132402 0.220038 0.094 Uiso 1 1 calc R U . . .
C27B C 0.7018(4) 1.1762(5) 0.4137(3) 0.0558(16) Uani 1 1 d . . . . .
H27C H 0.767562 1.129691 0.419156 0.067 Uiso 1 1 calc R U . . .
H27D H 0.726917 1.251148 0.403091 0.067 Uiso 1 1 calc R U . . .
C28B C 0.6406(6) 1.1825(6) 0.4707(3) 0.0647(17) Uani 1 1 d . . . . .
H28D H 0.573996 1.226376 0.465477 0.097 Uiso 1 1 calc R U . . .
H28E H 0.687110 1.217080 0.500189 0.097 Uiso 1 1 calc R U . . .
H28F H 0.620804 1.107930 0.483327 0.097 Uiso 1 1 calc R U . . .
C29B C 0.6735(5) 0.5586(6) 0.3090(3) 0.0573(15) Uani 1 1 d . . . . .
H29C H 0.752316 0.543051 0.303480 0.069 Uiso 1 1 calc R U . . .
H29D H 0.634632 0.487061 0.307856 0.069 Uiso 1 1 calc R U . . .
C30B C 0.6363(6) 0.6241(7) 0.2599(3) 0.073(2) Uani 1 1 d . . . . .
H30D H 0.652323 0.584882 0.223613 0.110 Uiso 1 1 calc R U . . .
H30E H 0.674295 0.695224 0.259920 0.110 Uiso 1 1 calc R U . . .
H30F H 0.557324 0.636313 0.263057 0.110 Uiso 1 1 calc R U . . .
C31B C 0.6946(4) 0.5236(5) 0.4153(2) 0.0455(12) Uani 1 1 d . . . . .
H31C H 0.651973 0.455252 0.408833 0.055 Uiso 1 1 calc R U . . .
H31D H 0.772598 0.506240 0.408168 0.055 Uiso 1 1 calc R U . . .
C32B C 0.6810(6) 0.5592(6) 0.4777(3) 0.0610(16) Uani 1 1 d . . . . .
H32D H 0.728873 0.622297 0.485500 0.092 Uiso 1 1 calc R U . . .
H32E H 0.700510 0.498153 0.503533 0.092 Uiso 1 1 calc R U . . .
H32F H 0.604728 0.580505 0.484482 0.092 Uiso 1 1 calc R U . . .
C33B C 0.2688(4) 0.4091(4) 0.4076(2) 0.0336(10) Uani 1 1 d . . . . .
H33C H 0.333693 0.381770 0.386250 0.040 Uiso 1 1 calc R U . . .
H33D H 0.204029 0.369085 0.392681 0.040 Uiso 1 1 calc R U . . .
C34B C 0.2826(6) 0.3837(4) 0.4719(3) 0.0556(15) Uani 1 1 d . . . . .
H34D H 0.282201 0.303688 0.477686 0.083 Uiso 1 1 calc R U . . .
H34E H 0.222194 0.416870 0.493778 0.083 Uiso 1 1 calc R U . . .
H34F H 0.352167 0.414146 0.485631 0.083 Uiso 1 1 calc R U . . .
C35B C 0.0450(10) 0.5506(14) 0.4110(6) 0.037(2) Uani 0.646(8) 1 d D U P A 1
H35C H 0.041028 0.469853 0.405065 0.044 Uiso 0.646(8) 1 calc R U P A 1
H35D H -0.007087 0.585433 0.383662 0.044 Uiso 0.646(8) 1 calc R U P A 1
C36B C 0.0094(6) 0.5769(6) 0.4733(3) 0.0388(17) Uani 0.646(8) 1 d D U P A 1
H36D H 0.013178 0.656664 0.479687 0.058 Uiso 0.646(8) 1 calc R U P A 1
H36E H 0.058114 0.539397 0.500774 0.058 Uiso 0.646(8) 1 calc R U P A 1
H36F H -0.065828 0.551502 0.479283 0.058 Uiso 0.646(8) 1 calc R U P A 1
C35D C 0.0443(19) 0.539(3) 0.3969(13) 0.044(4) Uani 0.354(8) 1 d D U P A 2
H35G H -0.010288 0.598976 0.399900 0.052 Uiso 0.354(8) 1 calc R U P A 2
H35H H 0.036412 0.491455 0.431672 0.052 Uiso 0.354(8) 1 calc R U P A 2
C36D C 0.0204(14) 0.4696(15) 0.3414(9) 0.062(4) Uani 0.354(8) 1 d D U P A 2
H36J H 0.033853 0.514658 0.306767 0.093 Uiso 0.354(8) 1 calc R U P A 2
H36K H -0.056057 0.445498 0.341790 0.093 Uiso 0.354(8) 1 calc R U P A 2
H36L H 0.068499 0.404970 0.340759 0.093 Uiso 0.354(8) 1 calc R U P A 2


_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
O1 C1 1.31(2) . ?
O1 H1D 0.8400 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1A C3A 1.223(5) . ?
O2A C7A 1.230(6) . ?
O3A C12A 1.216(5) . ?
N1A C4A 1.352(5) . ?
N1A C1A 1.363(5) . ?
N2A C9A 1.356(6) . ?
N2A C6A 1.383(6) . ?
N2A H2A 0.8800 . ?
N3A C11A 1.351(5) . ?
N3A C14A 1.365(5) . ?
N4A C16A 1.367(5) . ?
N4A C19A 1.376(5) . ?
N4A H4A 0.8800 . ?
C1A C20A 1.367(6) . ?
C1A C2A 1.515(5) . ?
C2A C3A 1.504(6) . ?
C2A C21A 1.540(7) . ?
C2A C23A 1.548(6) . ?
C3A C4A 1.477(6) . ?
C4A C5A 1.411(6) . ?
C5A C6A 1.351(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.472(6) . ?
C7A C8A 1.536(6) . ?
C8A C9A 1.517(6) . ?
C8A C25A 1.526(7) . ?
C8A C27A 1.560(7) . ?
C9A C10A 1.365(6) . ?
C10A C11A 1.406(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.487(6) . ?
C12A C13A 1.525(6) . ?
C13A C29A 1.506(7) . ?
C13A C14A 1.535(6) . ?
C13A C31A 1.584(7) . ?
C14A C15A 1.381(6) . ?
C15A C16A 1.397(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.439(6) . ?
C17A C18A 1.363(6) . ?
C17A C33A 1.498(6) . ?
C18A C19A 1.431(6) . ?
C18A C35C 1.508(19) . ?
C18A C35A 1.509(11) . ?
C19A C20A 1.396(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.517(7) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.512(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.559(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.512(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.528(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.509(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.529(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.513(16) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35C C36C 1.56(2) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
O1B C3B 1.235(6) . ?
O2B C7B 1.239(6) . ?
O3B C12B 1.213(6) . ?
N1B C1B 1.351(5) . ?
N1B C4B 1.361(5) . ?
N2B C9B 1.359(5) . ?
N2B C6B 1.377(6) . ?
N2B H2B 0.8800 . ?
N3B C11B 1.350(6) . ?
N3B C14B 1.374(6) . ?
N4B C16B 1.370(5) . ?
N4B C19B 1.372(5) . ?
N4B H4B 0.8800 . ?
C1B C20B 1.386(6) . ?
C1B C2B 1.526(6) . ?
C2B C3B 1.514(6) . ?
C2B C23B 1.539(7) . ?
C2B C21B 1.540(7) . ?
C3B C4B 1.460(7) . ?
C4B C5B 1.389(6) . ?
C5B C6B 1.380(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.467(6) . ?
C7B C8B 1.505(8) . ?
C8B C9B 1.519(8) . ?
C8B C25B 1.522(9) . ?
C8B C27B 1.571(8) . ?
C9B C10B 1.370(7) . ?
C10B C11B 1.411(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.492(7) . ?
C12B C13B 1.535(7) . ?
C13B C14B 1.496(6) . ?
C13B C31B 1.514(8) . ?
C13B C29B 1.586(9) . ?
C14B C15B 1.372(6) . ?
C15B C16B 1.403(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.436(6) . ?
C17B C18B 1.385(6) . ?
C17B C33B 1.489(6) . ?
C18B C19B 1.421(6) . ?
C18B C35B 1.504(11) . ?
C18B C35D 1.524(17) . ?
C19B C20B 1.398(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.510(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.516(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.404(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.511(11) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.453(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.507(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.519(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.530(14) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C35D C36D 1.56(2) . ?
C35D H35G 0.9900 . ?
C35D H35H 0.9900 . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 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
C1 O1 H1D 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4A N1A C1A 108.2(3) . . ?
C9A N2A C6A 115.2(3) . . ?
C9A N2A H2A 122.4 . . ?
C6A N2A H2A 122.4 . . ?
C11A N3A C14A 109.0(3) . . ?
C16A N4A C19A 110.4(3) . . ?
C16A N4A H4A 124.8 . . ?
C19A N4A H4A 124.8 . . ?
N1A C1A C20A 125.4(3) . . ?
N1A C1A C2A 112.8(3) . . ?
C20A C1A C2A 121.8(4) . . ?
C3A C2A C1A 101.3(3) . . ?
C3A C2A C21A 110.4(4) . . ?
C1A C2A C21A 112.1(4) . . ?
C3A C2A C23A 109.8(4) . . ?
C1A C2A C23A 112.7(4) . . ?
C21A C2A C23A 110.4(3) . . ?
O1A C3A C4A 127.0(4) . . ?
O1A C3A C2A 127.3(4) . . ?
C4A C3A C2A 105.7(3) . . ?
N1A C4A C5A 126.5(4) . . ?
N1A C4A C3A 112.0(3) . . ?
C5A C4A C3A 121.5(4) . . ?
C6A C5A C4A 128.5(4) . . ?
C6A C5A H5A 115.8 . . ?
C4A C5A H5A 115.8 . . ?
C5A C6A N2A 128.8(4) . . ?
C5A C6A C7A 124.5(4) . . ?
N2A C6A C7A 106.6(4) . . ?
O2A C7A C6A 127.3(4) . . ?
O2A C7A C8A 125.5(4) . . ?
C6A C7A C8A 107.2(4) . . ?
C9A C8A C25A 114.0(4) . . ?
C9A C8A C7A 102.9(4) . . ?
C25A C8A C7A 110.1(4) . . ?
C9A C8A C27A 111.6(4) . . ?
C25A C8A C27A 109.7(4) . . ?
C7A C8A C27A 108.3(4) . . ?
N2A C9A C10A 125.6(4) . . ?
N2A C9A C8A 108.0(4) . . ?
C10A C9A C8A 126.3(4) . . ?
C9A C10A C11A 127.1(4) . . ?
C9A C10A H10A 116.4 . . ?
C11A C10A H10A 116.4 . . ?
N3A C11A C10A 127.6(4) . . ?
N3A C11A C12A 111.2(4) . . ?
C10A C11A C12A 121.2(4) . . ?
O3A C12A C11A 126.2(4) . . ?
O3A C12A C13A 127.3(4) . . ?
C11A C12A C13A 106.4(4) . . ?
C29A C13A C12A 113.9(4) . . ?
C29A C13A C14A 115.9(4) . . ?
C12A C13A C14A 99.5(3) . . ?
C29A C13A C31A 109.7(4) . . ?
C12A C13A C31A 106.9(4) . . ?
C14A C13A C31A 110.3(4) . . ?
N3A C14A C15A 126.3(4) . . ?
N3A C14A C13A 113.0(4) . . ?
C15A C14A C13A 120.7(4) . . ?
C14A C15A C16A 127.9(4) . . ?
C14A C15A H15A 116.1 . . ?
C16A C15A H15A 116.1 . . ?
N4A C16A C15A 125.6(4) . . ?
N4A C16A C17A 106.6(3) . . ?
C15A C16A C17A 127.7(4) . . ?
C18A C17A C16A 108.1(4) . . ?
C18A C17A C33A 127.0(4) . . ?
C16A C17A C33A 124.7(4) . . ?
C17A C18A C19A 107.9(4) . . ?
C17A C18A C35C 127(2) . . ?
C19A C18A C35C 124(2) . . ?
C17A C18A C35A 126.5(10) . . ?
C19A C18A C35A 125.5(10) . . ?
N4A C19A C20A 124.4(4) . . ?
N4A C19A C18A 106.9(3) . . ?
C20A C19A C18A 128.7(4) . . ?
C1A C20A C19A 128.4(4) . . ?
C1A C20A H20A 115.8 . . ?
C19A C20A H20A 115.8 . . ?
C22A C21A C2A 115.1(4) . . ?
C22A C21A H21A 108.5 . . ?
C2A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
C2A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C2A 114.2(4) . . ?
C24A C23A H23A 108.7 . . ?
C2A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C2A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C8A C25A C26A 114.5(4) . . ?
C8A C25A H25A 108.6 . . ?
C26A C25A H25A 108.6 . . ?
C8A C25A H25B 108.6 . . ?
C26A C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C8A 114.7(4) . . ?
C28A C27A H27A 108.6 . . ?
C8A C27A H27A 108.6 . . ?
C28A C27A H27B 108.6 . . ?
C8A C27A H27B 108.6 . . ?
H27A C27A H27B 107.6 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C13A C29A C30A 114.5(4) . . ?
C13A C29A H29A 108.6 . . ?
C30A C29A H29A 108.6 . . ?
C13A C29A H29B 108.6 . . ?
C30A C29A H29B 108.6 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C13A 115.5(5) . . ?
C32A C31A H31A 108.4 . . ?
C13A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
C13A C31A H31B 108.4 . . ?
H31A C31A H31B 107.5 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C17A C33A C34A 111.9(4) . . ?
C17A C33A H33A 109.2 . . ?
C34A C33A H33A 109.2 . . ?
C17A C33A H33B 109.2 . . ?
C34A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18A C35A C36A 114.2(9) . . ?
C18A C35A H35A 108.7 . . ?
C36A C35A H35A 108.7 . . ?
C18A C35A H35B 108.7 . . ?
C36A C35A H35B 108.7 . . ?
H35A C35A H35B 107.6 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C18A C35C C36C 112.6(17) . . ?
C18A C35C H35E 109.1 . . ?
C36C C35C H35E 109.1 . . ?
C18A C35C H35F 109.1 . . ?
C36C C35C H35F 109.1 . . ?
H35E C35C H35F 107.8 . . ?
C35C C36C H36G 109.5 . . ?
C35C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C35C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C1B N1B C4B 108.7(4) . . ?
C9B N2B C6B 114.5(4) . . ?
C9B N2B H2B 122.8 . . ?
C6B N2B H2B 122.8 . . ?
C11B N3B C14B 109.5(4) . . ?
C16B N4B C19B 109.6(3) . . ?
C16B N4B H4B 125.2 . . ?
C19B N4B H4B 125.2 . . ?
N1B C1B C20B 124.9(4) . . ?
N1B C1B C2B 113.2(4) . . ?
C20B C1B C2B 121.8(4) . . ?
C3B C2B C1B 99.7(3) . . ?
C3B C2B C23B 111.3(4) . . ?
C1B C2B C23B 112.2(4) . . ?
C3B C2B C21B 109.8(4) . . ?
C1B C2B C21B 111.7(4) . . ?
C23B C2B C21B 111.5(4) . . ?
O1B C3B C4B 128.0(4) . . ?
O1B C3B C2B 124.9(4) . . ?
C4B C3B C2B 107.1(4) . . ?
N1B C4B C5B 127.6(4) . . ?
N1B C4B C3B 111.2(4) . . ?
C5B C4B C3B 121.2(4) . . ?
C6B C5B C4B 128.8(4) . . ?
C6B C5B H5B 115.6 . . ?
C4B C5B H5B 115.6 . . ?
N2B C6B C5B 127.5(4) . . ?
N2B C6B C7B 106.7(4) . . ?
C5B C6B C7B 125.8(4) . . ?
O2B C7B C6B 125.1(5) . . ?
O2B C7B C8B 127.0(5) . . ?
C6B C7B C8B 107.9(4) . . ?
C7B C8B C9B 103.1(4) . . ?
C7B C8B C25B 108.1(5) . . ?
C9B C8B C25B 112.9(5) . . ?
C7B C8B C27B 108.4(5) . . ?
C9B C8B C27B 113.9(5) . . ?
C25B C8B C27B 109.9(5) . . ?
N2B C9B C10B 125.3(5) . . ?
N2B C9B C8B 107.8(4) . . ?
C10B C9B C8B 126.8(4) . . ?
C9B C10B C11B 127.5(4) . . ?
C9B C10B H10B 116.3 . . ?
C11B C10B H10B 116.3 . . ?
N3B C11B C10B 128.4(4) . . ?
N3B C11B C12B 110.8(4) . . ?
C10B C11B C12B 120.8(4) . . ?
O3B C12B C11B 126.7(5) . . ?
O3B C12B C13B 127.9(5) . . ?
C11B C12B C13B 105.3(4) . . ?
C14B C13B C31B 115.6(5) . . ?
C14B C13B C12B 101.1(4) . . ?
C31B C13B C12B 114.4(5) . . ?
C14B C13B C29B 110.1(5) . . ?
C31B C13B C29B 107.1(5) . . ?
C12B C13B C29B 108.4(5) . . ?
C15B C14B N3B 124.9(4) . . ?
C15B C14B C13B 122.4(4) . . ?
N3B C14B C13B 112.7(4) . . ?
C14B C15B C16B 128.8(4) . . ?
C14B C15B H15B 115.6 . . ?
C16B C15B H15B 115.6 . . ?
N4B C16B C15B 125.8(4) . . ?
N4B C16B C17B 107.2(4) . . ?
C15B C16B C17B 127.0(4) . . ?
C18B C17B C16B 107.8(4) . . ?
C18B C17B C33B 127.3(4) . . ?
C16B C17B C33B 124.5(4) . . ?
C17B C18B C19B 107.0(4) . . ?
C17B C18B C35B 128.8(8) . . ?
C19B C18B C35B 123.8(8) . . ?
C17B C18B C35D 124.9(15) . . ?
C19B C18B C35D 127.4(16) . . ?
N4B C19B C20B 124.9(4) . . ?
N4B C19B C18B 108.3(3) . . ?
C20B C19B C18B 126.8(4) . . ?
C1B C20B C19B 127.7(4) . . ?
C1B C20B H20B 116.1 . . ?
C19B C20B H20B 116.1 . . ?
C22B C21B C2B 114.8(4) . . ?
C22B C21B H21C 108.6 . . ?
C2B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C2B C21B H21D 108.6 . . ?
H21C C21B H21D 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C2B 114.9(4) . . ?
C24B C23B H23C 108.5 . . ?
C2B C23B H23C 108.5 . . ?
C24B C23B H23D 108.5 . . ?
C2B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C8B 115.7(6) . . ?
C26B C25B H25C 108.3 . . ?
C8B C25B H25C 108.3 . . ?
C26B C25B H25D 108.3 . . ?
C8B C25B H25D 108.3 . . ?
H25C C25B H25D 107.4 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C8B 113.9(5) . . ?
C28B C27B H27C 108.8 . . ?
C8B C27B H27C 108.8 . . ?
C28B C27B H27D 108.8 . . ?
C8B C27B H27D 108.8 . . ?
H27C C27B H27D 107.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C13B 117.1(5) . . ?
C30B C29B H29C 108.0 . . ?
C13B C29B H29C 108.0 . . ?
C30B C29B H29D 108.0 . . ?
C13B C29B H29D 108.0 . . ?
H29C C29B H29D 107.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C13B 113.2(5) . . ?
C32B C31B H31C 108.9 . . ?
C13B C31B H31C 108.9 . . ?
C32B C31B H31D 108.9 . . ?
C13B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C17B C33B C34B 113.1(4) . . ?
C17B C33B H33C 109.0 . . ?
C34B C33B H33C 109.0 . . ?
C17B C33B H33D 109.0 . . ?
C34B C33B H33D 109.0 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C18B C35B C36B 114.0(8) . . ?
C18B C35B H35C 108.8 . . ?
C36B C35B H35C 108.8 . . ?
C18B C35B H35D 108.8 . . ?
C36B C35B H35D 108.8 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C18B C35D C36D 112.4(16) . . ?
C18B C35D H35G 109.1 . . ?
C36D C35D H35G 109.1 . . ?
C18B C35D H35H 109.1 . . ?
C36D C35D H35H 109.1 . . ?
H35G C35D H35H 107.9 . . ?
C35D C36D H36J 109.5 . . ?
C35D C36D H36K 109.5 . . ?
H36J C36D H36K 109.5 . . ?
C35D C36D H36L 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?

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
C4A N1A C1A C20A -178.8(4) . . . . ?
C4A N1A C1A C2A 1.3(5) . . . . ?
N1A C1A C2A C3A -0.2(5) . . . . ?
C20A C1A C2A C3A 179.8(4) . . . . ?
N1A C1A C2A C21A 117.4(4) . . . . ?
C20A C1A C2A C21A -62.5(5) . . . . ?
N1A C1A C2A C23A -117.4(4) . . . . ?
C20A C1A C2A C23A 62.7(6) . . . . ?
C1A C2A C3A O1A 178.7(5) . . . . ?
C21A C2A C3A O1A 59.8(7) . . . . ?
C23A C2A C3A O1A -62.1(6) . . . . ?
C1A C2A C3A C4A -0.8(5) . . . . ?
C21A C2A C3A C4A -119.7(4) . . . . ?
C23A C2A C3A C4A 118.4(4) . . . . ?
C1A N1A C4A C5A 178.9(4) . . . . ?
C1A N1A C4A C3A -1.9(5) . . . . ?
O1A C3A C4A N1A -177.8(5) . . . . ?
C2A C3A C4A N1A 1.7(5) . . . . ?
O1A C3A C4A C5A 1.5(8) . . . . ?
C2A C3A C4A C5A -179.0(4) . . . . ?
N1A C4A C5A C6A 2.2(8) . . . . ?
C3A C4A C5A C6A -177.0(5) . . . . ?
C4A C5A C6A N2A 0.9(9) . . . . ?
C4A C5A C6A C7A 179.1(5) . . . . ?
C9A N2A C6A C5A 179.8(5) . . . . ?
C9A N2A C6A C7A 1.3(6) . . . . ?
C5A C6A C7A O2A 1.1(8) . . . . ?
N2A C6A C7A O2A 179.6(5) . . . . ?
C5A C6A C7A C8A -179.7(5) . . . . ?
N2A C6A C7A C8A -1.2(5) . . . . ?
O2A C7A C8A C9A 179.9(5) . . . . ?
C6A C7A C8A C9A 0.6(5) . . . . ?
O2A C7A C8A C25A -58.3(7) . . . . ?
C6A C7A C8A C25A 122.5(4) . . . . ?
O2A C7A C8A C27A 61.6(6) . . . . ?
C6A C7A C8A C27A -117.6(4) . . . . ?
C6A N2A C9A C10A 177.0(4) . . . . ?
C6A N2A C9A C8A -0.9(6) . . . . ?
C25A C8A C9A N2A -119.0(5) . . . . ?
C7A C8A C9A N2A 0.1(5) . . . . ?
C27A C8A C9A N2A 116.0(4) . . . . ?
C25A C8A C9A C10A 63.1(6) . . . . ?
C7A C8A C9A C10A -177.8(4) . . . . ?
C27A C8A C9A C10A -61.9(6) . . . . ?
N2A C9A C10A C11A -3.6(8) . . . . ?
C8A C9A C10A C11A 173.9(5) . . . . ?
C14A N3A C11A C10A -175.8(4) . . . . ?
C14A N3A C11A C12A 0.7(5) . . . . ?
C9A C10A C11A N3A 2.2(8) . . . . ?
C9A C10A C11A C12A -174.0(4) . . . . ?
N3A C11A C12A O3A 174.3(5) . . . . ?
C10A C11A C12A O3A -8.9(8) . . . . ?
N3A C11A C12A C13A -6.6(6) . . . . ?
C10A C11A C12A C13A 170.2(4) . . . . ?
O3A C12A C13A C29A -48.3(7) . . . . ?
C11A C12A C13A C29A 132.6(4) . . . . ?
O3A C12A C13A C14A -172.2(5) . . . . ?
C11A C12A C13A C14A 8.7(5) . . . . ?
O3A C12A C13A C31A 73.0(7) . . . . ?
C11A C12A C13A C31A -106.1(4) . . . . ?
C11A N3A C14A C15A -175.1(5) . . . . ?
C11A N3A C14A C13A 5.6(5) . . . . ?
C29A C13A C14A N3A -131.5(4) . . . . ?
C12A C13A C14A N3A -9.0(5) . . . . ?
C31A C13A C14A N3A 103.1(5) . . . . ?
C29A C13A C14A C15A 49.2(6) . . . . ?
C12A C13A C14A C15A 171.7(4) . . . . ?
C31A C13A C14A C15A -76.2(6) . . . . ?
N3A C14A C15A C16A -2.0(8) . . . . ?
C13A C14A C15A C16A 177.2(4) . . . . ?
C19A N4A C16A C15A -176.9(4) . . . . ?
C19A N4A C16A C17A 0.2(5) . . . . ?
C14A C15A C16A N4A -8.9(8) . . . . ?
C14A C15A C16A C17A 174.6(5) . . . . ?
N4A C16A C17A C18A -0.7(5) . . . . ?
C15A C16A C17A C18A 176.3(5) . . . . ?
N4A C16A C17A C33A 174.4(4) . . . . ?
C15A C16A C17A C33A -8.5(7) . . . . ?
C16A C17A C18A C19A 1.0(5) . . . . ?
C33A C17A C18A C19A -174.0(4) . . . . ?
C16A C17A C18A C35C 172.1(14) . . . . ?
C33A C17A C18A C35C -2.9(15) . . . . ?
C16A C17A C18A C35A -175.1(8) . . . . ?
C33A C17A C18A C35A 9.9(10) . . . . ?
C16A N4A C19A C20A -178.1(4) . . . . ?
C16A N4A C19A C18A 0.4(5) . . . . ?
C17A C18A C19A N4A -0.8(5) . . . . ?
C35C C18A C19A N4A -172.3(15) . . . . ?
C35A C18A C19A N4A 175.3(8) . . . . ?
C17A C18A C19A C20A 177.6(4) . . . . ?
C35C C18A C19A C20A 6.1(16) . . . . ?
C35A C18A C19A C20A -6.3(10) . . . . ?
N1A C1A C20A C19A 0.8(8) . . . . ?
C2A C1A C20A C19A -179.3(4) . . . . ?
N4A C19A C20A C1A 2.7(8) . . . . ?
C18A C19A C20A C1A -175.5(5) . . . . ?
C3A C2A C21A C22A 60.1(5) . . . . ?
C1A C2A C21A C22A -52.0(5) . . . . ?
C23A C2A C21A C22A -178.4(4) . . . . ?
C3A C2A C23A C24A -59.3(5) . . . . ?
C1A C2A C23A C24A 52.7(5) . . . . ?
C21A C2A C23A C24A 178.8(4) . . . . ?
C9A C8A C25A C26A 65.9(6) . . . . ?
C7A C8A C25A C26A -49.2(6) . . . . ?
C27A C8A C25A C26A -168.1(4) . . . . ?
C9A C8A C27A C28A -51.0(6) . . . . ?
C25A C8A C27A C28A -178.3(5) . . . . ?
C7A C8A C27A C28A 61.6(5) . . . . ?
C12A C13A C29A C30A -61.2(6) . . . . ?
C14A C13A C29A C30A 53.3(6) . . . . ?
C31A C13A C29A C30A 179.0(4) . . . . ?
C29A C13A C31A C32A 178.7(5) . . . . ?
C12A C13A C31A C32A 54.8(6) . . . . ?
C14A C13A C31A C32A -52.4(7) . . . . ?
C18A C17A C33A C34A 87.6(6) . . . . ?
C16A C17A C33A C34A -86.6(6) . . . . ?
C17A C18A C35A C36A 75.5(19) . . . . ?
C19A C18A C35A C36A -99.9(17) . . . . ?
C17A C18A C35C C36C -101(3) . . . . ?
C19A C18A C35C C36C 69(4) . . . . ?
C4B N1B C1B C20B 179.9(4) . . . . ?
C4B N1B C1B C2B -0.2(5) . . . . ?
N1B C1B C2B C3B -1.5(5) . . . . ?
C20B C1B C2B C3B 178.5(4) . . . . ?
N1B C1B C2B C23B -119.4(4) . . . . ?
C20B C1B C2B C23B 60.5(6) . . . . ?
N1B C1B C2B C21B 114.5(4) . . . . ?
C20B C1B C2B C21B -65.6(6) . . . . ?
C1B C2B C3B O1B -179.6(5) . . . . ?
C23B C2B C3B O1B -61.0(7) . . . . ?
C21B C2B C3B O1B 63.0(6) . . . . ?
C1B C2B C3B C4B 2.5(5) . . . . ?
C23B C2B C3B C4B 121.1(4) . . . . ?
C21B C2B C3B C4B -115.0(4) . . . . ?
C1B N1B C4B C5B -178.0(5) . . . . ?
C1B N1B C4B C3B 1.9(5) . . . . ?
O1B C3B C4B N1B 179.3(5) . . . . ?
C2B C3B C4B N1B -2.9(5) . . . . ?
O1B C3B C4B C5B -0.8(8) . . . . ?
C2B C3B C4B C5B 177.0(4) . . . . ?
N1B C4B C5B C6B -3.1(8) . . . . ?
C3B C4B C5B C6B 177.0(5) . . . . ?
C9B N2B C6B C5B -178.6(5) . . . . ?
C9B N2B C6B C7B -0.1(6) . . . . ?
C4B C5B C6B N2B -1.4(9) . . . . ?
C4B C5B C6B C7B -179.6(5) . . . . ?
N2B C6B C7B O2B -178.5(5) . . . . ?
C5B C6B C7B O2B 0.1(9) . . . . ?
N2B C6B C7B C8B 0.4(6) . . . . ?
C5B C6B C7B C8B 178.9(5) . . . . ?
O2B C7B C8B C9B 178.3(6) . . . . ?
C6B C7B C8B C9B -0.6(6) . . . . ?
O2B C7B C8B C25B -61.9(8) . . . . ?
C6B C7B C8B C25B 119.2(5) . . . . ?
O2B C7B C8B C27B 57.2(8) . . . . ?
C6B C7B C8B C27B -121.6(5) . . . . ?
C6B N2B C9B C10B -177.3(5) . . . . ?
C6B N2B C9B C8B -0.3(6) . . . . ?
C7B C8B C9B N2B 0.5(6) . . . . ?
C25B C8B C9B N2B -115.9(5) . . . . ?
C27B C8B C9B N2B 117.8(5) . . . . ?
C7B C8B C9B C10B 177.5(6) . . . . ?
C25B C8B C9B C10B 61.1(8) . . . . ?
C27B C8B C9B C10B -65.2(7) . . . . ?
N2B C9B C10B C11B 2.2(10) . . . . ?
C8B C9B C10B C11B -174.3(5) . . . . ?
C14B N3B C11B C10B 177.9(5) . . . . ?
C14B N3B C11B C12B -2.3(6) . . . . ?
C9B C10B C11B N3B -3.5(10) . . . . ?
C9B C10B C11B C12B 176.7(5) . . . . ?
N3B C11B C12B O3B -175.9(5) . . . . ?
C10B C11B C12B O3B 4.0(8) . . . . ?
N3B C11B C12B C13B 6.1(6) . . . . ?
C10B C11B C12B C13B -174.0(5) . . . . ?
O3B C12B C13B C14B 175.1(5) . . . . ?
C11B C12B C13B C14B -7.0(5) . . . . ?
O3B C12B C13B C31B 50.1(8) . . . . ?
C11B C12B C13B C31B -131.9(5) . . . . ?
O3B C12B C13B C29B -69.2(8) . . . . ?
C11B C12B C13B C29B 108.7(5) . . . . ?
C11B N3B C14B C15B 178.2(5) . . . . ?
C11B N3B C14B C13B -2.8(6) . . . . ?
C31B C13B C14B C15B -50.6(7) . . . . ?
C12B C13B C14B C15B -174.8(5) . . . . ?
C29B C13B C14B C15B 70.8(6) . . . . ?
C31B C13B C14B N3B 130.4(5) . . . . ?
C12B C13B C14B N3B 6.2(6) . . . . ?
C29B C13B C14B N3B -108.2(5) . . . . ?
N3B C14B C15B C16B 3.3(8) . . . . ?
C13B C14B C15B C16B -175.6(5) . . . . ?
C19B N4B C16B C15B 179.6(4) . . . . ?
C19B N4B C16B C17B -0.7(5) . . . . ?
C14B C15B C16B N4B 3.6(8) . . . . ?
C14B C15B C16B C17B -176.1(5) . . . . ?
N4B C16B C17B C18B -0.2(5) . . . . ?
C15B C16B C17B C18B 179.5(4) . . . . ?
N4B C16B C17B C33B -174.0(4) . . . . ?
C15B C16B C17B C33B 5.7(7) . . . . ?
C16B C17B C18B C19B 1.0(5) . . . . ?
C33B C17B C18B C19B 174.5(4) . . . . ?
C16B C17B C18B C35B -172.0(7) . . . . ?
C33B C17B C18B C35B 1.6(10) . . . . ?
C16B C17B C18B C35D 172.1(14) . . . . ?
C33B C17B C18B C35D -14.4(15) . . . . ?
C16B N4B C19B C20B -180.0(4) . . . . ?
C16B N4B C19B C18B 1.3(5) . . . . ?
C17B C18B C19B N4B -1.4(5) . . . . ?
C35B C18B C19B N4B 172.0(7) . . . . ?
C35D C18B C19B N4B -172.2(13) . . . . ?
C17B C18B C19B C20B 179.9(4) . . . . ?
C35B C18B C19B C20B -6.7(9) . . . . ?
C35D C18B C19B C20B 9.1(15) . . . . ?
N1B C1B C20B C19B 1.4(8) . . . . ?
C2B C1B C20B C19B -178.6(5) . . . . ?
N4B C19B C20B C1B -3.7(8) . . . . ?
C18B C19B C20B C1B 174.8(5) . . . . ?
C3B C2B C21B C22B 54.9(5) . . . . ?
C1B C2B C21B C22B -54.7(5) . . . . ?
C23B C2B C21B C22B 178.8(4) . . . . ?
C3B C2B C23B C24B -59.4(5) . . . . ?
C1B C2B C23B C24B 51.4(6) . . . . ?
C21B C2B C23B C24B 177.7(4) . . . . ?
C7B C8B C25B C26B -60.2(7) . . . . ?
C9B C8B C25B C26B 53.2(7) . . . . ?
C27B C8B C25B C26B -178.4(6) . . . . ?
C7B C8B C27B C28B 49.6(7) . . . . ?
C9B C8B C27B C28B -64.6(6) . . . . ?
C25B C8B C27B C28B 167.6(5) . . . . ?
C14B C13B C29B C30B 49.6(7) . . . . ?
C31B C13B C29B C30B 175.9(6) . . . . ?
C12B C13B C29B C30B -60.2(7) . . . . ?
C14B C13B C31B C32B -55.1(7) . . . . ?
C12B C13B C31B C32B 61.8(6) . . . . ?
C29B C13B C31B C32B -178.1(5) . . . . ?
C18B C17B C33B C34B -85.9(6) . . . . ?
C16B C17B C33B C34B 86.6(6) . . . . ?
C17B C18B C35B C36B 99.0(12) . . . . ?
C19B C18B C35B C36B -72.8(14) . . . . ?
C17B C18B C35D C36D -62(3) . . . . ?
C19B C18B C35D C36D 107(2) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_8-O2-7-18Zn-pyridine
_database_code_depnum_ccdc_archive 'CCDC 2064959'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
# was data_ZnTOC_B_0m

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H49 N5 O3 Zn'
_chemical_formula_weight         725.22

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                   12.0722(6)
_cell_length_b                   18.1055(9)
_cell_length_c                   19.2232(10)
_cell_angle_alpha                67.041(2)
_cell_angle_beta                 88.923(2)
_cell_angle_gamma                78.976(2)
_cell_volume                     3790.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      2.4937
_cell_measurement_theta_max      33.0431

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            277906
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         33.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             29002
_reflns_number_gt                22766
_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       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1215 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two crystallographically independent molecules are present in the lattice.

The two molecules are related to each other by a pseudo B-centering lattice 
translation. Exact translational symmetry is broken by modulation of one 
ethyl group (C33, C34), which is oriented differently in the two molecules. 
Identical orientations of the ethyl groups is mutually incompatible due 
to a close contact. Ethyl groups are disordered over two orientations with 
the major moiety of each molecule related by B-centering to the minor moiety 
of the other molecule. 
Exact translational symmetry is also broken by disorder of one Et2C moiety 
in molecule B. Disorder is absent in molecule A. 

Major and minor moieties of each disordered segment were restrained to have 
similar geometries. ADPs of atoms C17A and C17C, and C17B and C17D were 
constrained to be each identical. Uij components of ADPs for disordered 
atoms closer to each other than 2.0 Angstrom were restrained to be similar. 
Subject to these conditions the joined occupancy ratio for the ethyl disorder 
(C17, C33, C34) refined to 0.824(3) to 0.176(3). The disorder ration for 
the Et2C moiety of molecule B refined to 0.509(4) to 0.491(4).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.6782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         29002
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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
Zn1A Zn 0.18328(2) 0.26179(2) 0.88437(2) 0.02112(6) Uani 1 1 d . . . . .
N1A N 0.31106(12) 0.33142(10) 0.87371(9) 0.0234(3) Uani 1 1 d . . . . .
N2A N 0.29556(12) 0.18167(10) 0.84642(9) 0.0233(3) Uani 1 1 d . . . . .
N3A N 0.04994(12) 0.21312(10) 0.85969(10) 0.0234(3) Uani 1 1 d . . . . .
N4A N 0.06719(12) 0.36005(9) 0.88361(9) 0.0216(3) Uani 1 1 d . . . . .
N5A N 0.20016(14) 0.19194(10) 1.00196(10) 0.0271(3) Uani 1 1 d . . . . .
O1A O 0.59417(12) 0.35095(10) 0.87440(11) 0.0364(4) Uani 1 1 d . . . . .
O2A O 0.56529(12) 0.10169(10) 0.80497(10) 0.0342(3) Uani 1 1 d . . . . .
O3A O -0.06352(14) 0.06227(11) 0.83019(12) 0.0445(4) Uani 1 1 d . . . . .
C1A C 0.29777(15) 0.40358(11) 0.88127(12) 0.0255(3) Uani 1 1 d . . . . .
C2A C 0.40931(15) 0.43119(12) 0.88049(12) 0.0275(4) Uani 1 1 d . . . . .
C3A C 0.49182(15) 0.35863(12) 0.87509(12) 0.0269(4) Uani 1 1 d . . . . .
C4A C 0.42324(14) 0.30291(11) 0.86845(11) 0.0233(3) Uani 1 1 d . . . . .
C5A C 0.46812(14) 0.23422(11) 0.85415(11) 0.0239(3) Uani 1 1 d . . . . .
H5A H 0.548086 0.221878 0.853143 0.029 Uiso 1 1 calc R U . . .
C6A C 0.41006(14) 0.18160(11) 0.84119(11) 0.0243(3) Uani 1 1 d . . . . .
C7A C 0.46530(15) 0.11814(12) 0.81580(12) 0.0264(3) Uani 1 1 d . . . . .
C8A C 0.37268(16) 0.07716(13) 0.80291(13) 0.0295(4) Uani 1 1 d . . . . .
C9A C 0.27051(15) 0.12153(12) 0.82818(12) 0.0260(3) Uani 1 1 d . . . . .
C10A C 0.16364(16) 0.10286(12) 0.82919(13) 0.0283(4) Uani 1 1 d . . . . .
H10A H 0.158783 0.056534 0.818512 0.034 Uiso 1 1 calc R U . . .
C11A C 0.06374(15) 0.14466(12) 0.84411(12) 0.0256(3) Uani 1 1 d . . . . .
C12A C -0.04667(16) 0.12037(13) 0.84238(13) 0.0294(4) Uani 1 1 d . . . . .
C13A C -0.13458(15) 0.18413(12) 0.85748(12) 0.0265(3) Uani 1 1 d . . . . .
C14A C -0.06131(14) 0.23937(11) 0.86697(11) 0.0230(3) Uani 1 1 d . . . . .
C15A C -0.10595(14) 0.30773(11) 0.88088(12) 0.0250(3) Uani 1 1 d . . . . .
H15A H -0.185134 0.317671 0.886347 0.030 Uiso 1 1 calc R U . . .
C16A C -0.04680(14) 0.36430(11) 0.88782(11) 0.0225(3) Uani 1 1 d D . . . .
C18A C -0.01666(14) 0.47843(11) 0.89943(11) 0.0225(3) Uani 1 1 d D . . . .
C19A C 0.08784(14) 0.42873(11) 0.89054(10) 0.0218(3) Uani 1 1 d . . . . .
C20A C 0.19482(15) 0.44782(12) 0.89020(12) 0.0260(3) Uani 1 1 d . . . . .
H20A H 0.197477 0.496779 0.896853 0.031 Uiso 1 1 calc R U . . .
C21A C 0.43632(17) 0.44079(14) 0.95369(12) 0.0313(4) Uani 1 1 d . . . . .
H21A H 0.509219 0.459137 0.949735 0.038 Uiso 1 1 calc R U . . .
H21B H 0.377106 0.484115 0.958872 0.038 Uiso 1 1 calc R U . . .
C22A C 0.4437(3) 0.36372(18) 1.02384(15) 0.0473(6) Uani 1 1 d . . . . .
H22A H 0.373286 0.343432 1.026956 0.071 Uiso 1 1 calc R U . . .
H22B H 0.455175 0.375388 1.068558 0.071 Uiso 1 1 calc R U . . .
H22C H 0.507275 0.322127 1.021704 0.071 Uiso 1 1 calc R U . . .
C23A C 0.4207(2) 0.50875(14) 0.80830(13) 0.0353(4) Uani 1 1 d . . . . .
H23A H 0.501710 0.511702 0.804370 0.042 Uiso 1 1 calc R U . . .
H23B H 0.396161 0.500711 0.763337 0.042 Uiso 1 1 calc R U . . .
C24A C 0.3556(3) 0.59006(16) 0.80469(17) 0.0478(6) Uani 1 1 d . . . . .
H24A H 0.380829 0.634354 0.763056 0.072 Uiso 1 1 calc R U . . .
H24B H 0.368883 0.595282 0.852549 0.072 Uiso 1 1 calc R U . . .
H24C H 0.274659 0.593425 0.796122 0.072 Uiso 1 1 calc R U . . .
C25A C 0.4021(2) -0.01567(14) 0.84896(16) 0.0398(5) Uani 1 1 d . . . . .
H25A H 0.339362 -0.040068 0.840816 0.048 Uiso 1 1 calc R U . . .
H25B H 0.470481 -0.038858 0.829270 0.048 Uiso 1 1 calc R U . . .
C26A C 0.4234(3) -0.04081(17) 0.93335(18) 0.0508(6) Uani 1 1 d . . . . .
H26A H 0.484558 -0.016299 0.942212 0.076 Uiso 1 1 calc R U . . .
H26B H 0.444938 -0.100581 0.958063 0.076 Uiso 1 1 calc R U . . .
H26C H 0.354396 -0.021794 0.954305 0.076 Uiso 1 1 calc R U . . .
C27A C 0.3593(2) 0.09477(17) 0.71764(15) 0.0404(5) Uani 1 1 d . . . . .
H27A H 0.431492 0.070997 0.702191 0.048 Uiso 1 1 calc R U . . .
H27B H 0.300809 0.066431 0.710308 0.048 Uiso 1 1 calc R U . . .
C28A C 0.3268(3) 0.1852(2) 0.66558(17) 0.0544(7) Uani 1 1 d . . . . .
H28A H 0.317056 0.190616 0.613196 0.082 Uiso 1 1 calc R U . . .
H28B H 0.386642 0.213349 0.669512 0.082 Uiso 1 1 calc R U . . .
H28C H 0.255780 0.209759 0.680574 0.082 Uiso 1 1 calc R U . . .
C29A C -0.19689(18) 0.14438(14) 0.92904(13) 0.0334(4) Uani 1 1 d . . . . .
H29A H -0.254690 0.187458 0.935835 0.040 Uiso 1 1 calc R U . . .
H29B H -0.236816 0.104983 0.921321 0.040 Uiso 1 1 calc R U . . .
C30A C -0.1202(3) 0.09988(18) 1.00112(16) 0.0502(6) Uani 1 1 d . . . . .
H30A H -0.065235 0.055016 0.996182 0.075 Uiso 1 1 calc R U . . .
H30B H -0.165852 0.077719 1.044242 0.075 Uiso 1 1 calc R U . . .
H30C H -0.080007 0.138281 1.009328 0.075 Uiso 1 1 calc R U . . .
C31A C -0.22146(17) 0.22930(15) 0.78892(13) 0.0336(4) Uani 1 1 d . . . . .
H31A H -0.265537 0.190125 0.784955 0.040 Uiso 1 1 calc R U . . .
H31B H -0.274809 0.272937 0.798104 0.040 Uiso 1 1 calc R U . . .
C32A C -0.1687(2) 0.2673(2) 0.71419(15) 0.0478(6) Uani 1 1 d . . . . .
H32A H -0.121684 0.224045 0.701997 0.072 Uiso 1 1 calc R U . . .
H32B H -0.121885 0.304274 0.718273 0.072 Uiso 1 1 calc R U . . .
H32C H -0.228630 0.298280 0.674068 0.072 Uiso 1 1 calc R U . . .
C17A C -0.1000(2) 0.43570(18) 0.90187(16) 0.0227(6) Uani 0.824(3) 1 d D U P A 1
C33A C -0.22152(18) 0.45154(15) 0.91965(16) 0.0268(4) Uani 0.824(3) 1 d D U P A
1
H33A H -0.269788 0.446244 0.881454 0.032 Uiso 0.824(3) 1 calc R U P A 1
H33B H -0.243437 0.508192 0.916946 0.032 Uiso 0.824(3) 1 calc R U P A 1
C34A C -0.2413(2) 0.39127(17) 0.99869(15) 0.0323(5) Uani 0.824(3) 1 d D U P A 1
H34A H -0.320934 0.403502 1.009131 0.048 Uiso 0.824(3) 1 calc R U P A 1
H34B H -0.193596 0.396508 1.036557 0.048 Uiso 0.824(3) 1 calc R U P A 1
H34C H -0.221877 0.335266 1.000931 0.048 Uiso 0.824(3) 1 calc R U P A 1
C17C C -0.1010(10) 0.4445(9) 0.8855(12) 0.0227(6) Uani 0.176(3) 1 d D U P A 2
C33C C -0.2231(7) 0.4848(7) 0.8748(7) 0.0263(17) Uani 0.176(3) 1 d D U P A 2
H33C H -0.234642 0.528808 0.894179 0.032 Uiso 0.176(3) 1 calc R U P A 2
H33D H -0.268928 0.444192 0.903703 0.032 Uiso 0.176(3) 1 calc R U P A 2
C34C C -0.2612(10) 0.5209(9) 0.7906(8) 0.045(3) Uani 0.176(3) 1 d D U P A 2
H34D H -0.225010 0.567408 0.763485 0.067 Uiso 0.176(3) 1 calc R U P A 2
H34E H -0.343500 0.539464 0.784519 0.067 Uiso 0.176(3) 1 calc R U P A 2
H34F H -0.239343 0.478971 0.769851 0.067 Uiso 0.176(3) 1 calc R U P A 2
C35A C -0.02688(16) 0.56087(12) 0.90230(13) 0.0286(4) Uani 1 1 d . . . . .
H35A H 0.033747 0.558696 0.937426 0.034 Uiso 1 1 calc R U . . .
H35B H -0.100471 0.575406 0.922130 0.034 Uiso 1 1 calc R U . . .
C36A C -0.0182(2) 0.62697(14) 0.82398(16) 0.0432(5) Uani 1 1 d . . . . .
H36A H 0.056956 0.615076 0.805976 0.065 Uiso 1 1 calc R U . . .
H36B H -0.029915 0.680530 0.827339 0.065 Uiso 1 1 calc R U . . .
H36C H -0.075980 0.627609 0.788527 0.065 Uiso 1 1 calc R U . . .
C37A C 0.2370(3) 0.11099(15) 1.03072(15) 0.0500(7) Uani 1 1 d . . . . .
H37A H 0.262563 0.085535 0.996890 0.060 Uiso 1 1 calc R U . . .
C38A C 0.2402(3) 0.06186(17) 1.10727(16) 0.0542(7) Uani 1 1 d . . . . .
H38A H 0.268300 0.004501 1.125325 0.065 Uiso 1 1 calc R U . . .
C39A C 0.2017(3) 0.09821(19) 1.15630(16) 0.0547(7) Uani 1 1 d . . . . .
H39A H 0.202000 0.066515 1.209041 0.066 Uiso 1 1 calc R U . . .
C40A C 0.1629(4) 0.1810(2) 1.12741(17) 0.0688(11) Uani 1 1 d . . . . .
H40A H 0.136115 0.207707 1.160106 0.083 Uiso 1 1 calc R U . . .
C41A C 0.1628(3) 0.22598(16) 1.05022(15) 0.0526(7) Uani 1 1 d . . . . .
H41A H 0.134945 0.283419 1.031028 0.063 Uiso 1 1 calc R U . . .
Zn1B Zn 0.69820(2) 0.26130(2) 0.39102(2) 0.02670(6) Uani 1 1 d . . . . .
N1B N 0.82968(16) 0.32639(11) 0.38712(11) 0.0335(4) Uani 1 1 d . . . . .
N2B N 0.81075(15) 0.18273(10) 0.35075(10) 0.0277(3) Uani 1 1 d . . . . .
N3B N 0.56418(14) 0.21677(10) 0.36166(10) 0.0269(3) Uani 1 1 d . . . . .
N4B N 0.58387(15) 0.36052(10) 0.39043(10) 0.0280(3) Uani 1 1 d . . . . .
N5B N 0.70575(15) 0.18753(11) 0.50724(10) 0.0295(3) Uani 1 1 d . . . . .
O1B O 1.11168(15) 0.34856(12) 0.38335(12) 0.0441(4) Uani 1 1 d . . . . .
O2B O 1.07811(14) 0.10549(11) 0.30432(11) 0.0396(4) Uani 1 1 d . . . . .
O3B O 0.44837(16) 0.06997(12) 0.32738(13) 0.0466(4) Uani 1 1 d . . . . .
C3B C 1.0113(2) 0.35316(15) 0.38896(15) 0.0381(5) Uani 1 1 d D . . . .
C4B C 0.94069(18) 0.30018(13) 0.37787(13) 0.0310(4) Uani 1 1 d . . . . .
C5B C 0.98373(18) 0.23456(13) 0.35852(12) 0.0298(4) Uani 1 1 d . . . . .
H5B H 1.063266 0.223556 0.354718 0.036 Uiso 1 1 calc R U . . .
C6B C 0.92462(17) 0.18322(12) 0.34409(12) 0.0282(4) Uani 1 1 d . . . . .
C7B C 0.97825(18) 0.12107(13) 0.31664(12) 0.0310(4) Uani 1 1 d . . . . .
C8B C 0.88592(18) 0.08017(13) 0.30427(13) 0.0312(4) Uani 1 1 d . . . . .
C9B C 0.78483(18) 0.12359(12) 0.33093(12) 0.0293(4) Uani 1 1 d . . . . .
C10B C 0.67758(18) 0.10614(13) 0.33144(13) 0.0308(4) Uani 1 1 d . . . . .
H10B H 0.672196 0.059831 0.320880 0.037 Uiso 1 1 calc R U . . .
C11B C 0.57744(17) 0.14870(12) 0.34563(12) 0.0292(4) Uani 1 1 d . . . . .
C12B C 0.46668(19) 0.12688(14) 0.34117(13) 0.0333(4) Uani 1 1 d . . . . .
C13B C 0.37812(18) 0.19118(13) 0.35555(13) 0.0312(4) Uani 1 1 d . . . . .
C14B C 0.45236(17) 0.24475(12) 0.36643(12) 0.0286(4) Uani 1 1 d . . . . .
C15B C 0.40880(19) 0.31560(13) 0.37753(13) 0.0318(4) Uani 1 1 d . . . . .
H15B H 0.329051 0.328177 0.379703 0.038 Uiso 1 1 calc R U . . .
C16B C 0.46913(18) 0.37083(12) 0.38592(12) 0.0293(4) Uani 1 1 d D . . . .
C18B C 0.5026(2) 0.48211(12) 0.40104(12) 0.0323(4) Uani 1 1 d D . . . .
C19B C 0.60699(19) 0.42724(12) 0.40058(12) 0.0314(4) Uani 1 1 d D . . . .
C1B C 0.8239(5) 0.3866(4) 0.4136(3) 0.0243(10) Uani 0.509(4) 1 d D . P B 1
C2B C 0.9384(4) 0.4048(3) 0.4251(3) 0.0266(7) Uani 0.509(4) 1 d D U P B 1
C20B C 0.7197(6) 0.4329(5) 0.4195(4) 0.0259(12) Uani 0.509(4) 1 d D U P B 1
H20B H 0.723625 0.473567 0.438633 0.031 Uiso 0.509(4) 1 calc R U P B 1
C21B C 0.9748(5) 0.3761(4) 0.5090(3) 0.0366(11) Uani 0.509(4) 1 d D U P B 1
H21C H 1.047889 0.391917 0.512524 0.044 Uiso 0.509(4) 1 calc R U P B 1
H21D H 0.918406 0.405698 0.531985 0.044 Uiso 0.509(4) 1 calc R U P B 1
C22B C 0.9879(5) 0.2842(4) 0.5560(3) 0.0490(13) Uani 0.509(4) 1 d D U P B 1
H22D H 0.917112 0.266926 0.551484 0.073 Uiso 0.509(4) 1 calc R U P B 1
H22E H 1.005738 0.272600 0.609183 0.073 Uiso 0.509(4) 1 calc R U P B 1
H22F H 1.049179 0.254085 0.537346 0.073 Uiso 0.509(4) 1 calc R U P B 1
C23B C 0.9486(4) 0.4950(3) 0.3833(3) 0.0334(8) Uani 0.509(4) 1 d D U P B 1
H23C H 0.899884 0.528221 0.406857 0.040 Uiso 0.509(4) 1 calc R U P B 1
H23D H 1.027646 0.499441 0.390551 0.040 Uiso 0.509(4) 1 calc R U P B 1
C24B C 0.9161(8) 0.5316(5) 0.2985(4) 0.0463(16) Uani 0.509(4) 1 d D U P B 1
H24D H 0.928389 0.587887 0.276171 0.069 Uiso 0.509(4) 1 calc R U P B 1
H24E H 0.836163 0.531508 0.290515 0.069 Uiso 0.509(4) 1 calc R U P B 1
H24F H 0.962784 0.498762 0.274496 0.069 Uiso 0.509(4) 1 calc R U P B 1
C1D C 0.8106(6) 0.4026(4) 0.3893(4) 0.0318(12) Uani 0.491(4) 1 d D U P B 2
C2D C 0.9224(5) 0.4287(3) 0.3896(3) 0.0356(10) Uani 0.491(4) 1 d D U P B 2
C20D C 0.7102(7) 0.4479(6) 0.3977(4) 0.0322(15) Uani 0.491(4) 1 d D U P B 2
H20D H 0.712954 0.498098 0.401777 0.039 Uiso 0.491(4) 1 calc R U P B 2
C21D C 0.9496(5) 0.4372(3) 0.4632(3) 0.0413(10) Uani 0.491(4) 1 d D U P B 2
H21E H 1.024054 0.453156 0.460619 0.050 Uiso 0.491(4) 1 calc R U P B 2
H21F H 0.892112 0.481491 0.468269 0.050 Uiso 0.491(4) 1 calc R U P B 2
C22D C 0.9522(9) 0.3593(5) 0.5322(4) 0.0599(19) Uani 0.491(4) 1 d D U P B 2
H22G H 0.881793 0.339874 0.532197 0.090 Uiso 0.491(4) 1 calc R U P B 2
H22H H 0.959899 0.369951 0.577966 0.090 Uiso 0.491(4) 1 calc R U P B 2
H22I H 1.016509 0.317499 0.531423 0.090 Uiso 0.491(4) 1 calc R U P B 2
C23D C 0.9345(7) 0.5075(4) 0.3188(4) 0.0428(15) Uani 0.491(4) 1 d D U P B 2
H23E H 1.015587 0.510418 0.315868 0.051 Uiso 0.491(4) 1 calc R U P B 2
H23F H 0.911217 0.500462 0.273020 0.051 Uiso 0.491(4) 1 calc R U P B 2
C24D C 0.8690(6) 0.5886(4) 0.3157(4) 0.0571(16) Uani 0.491(4) 1 d D U P B 2
H24G H 0.894093 0.633188 0.274240 0.086 Uiso 0.491(4) 1 calc R U P B 2
H24H H 0.882222 0.593508 0.363714 0.086 Uiso 0.491(4) 1 calc R U P B 2
H24I H 0.788125 0.591894 0.307067 0.086 Uiso 0.491(4) 1 calc R U P B 2
C25B C 0.9160(2) -0.01297(14) 0.34865(16) 0.0423(5) Uani 1 1 d . . . . .
H25C H 0.854683 -0.037314 0.338386 0.051 Uiso 1 1 calc R U . . .
H25D H 0.985897 -0.034913 0.329435 0.051 Uiso 1 1 calc R U . . .
C26B C 0.9338(3) -0.04020(18) 0.43316(18) 0.0545(7) Uani 1 1 d . . . . .
H26D H 0.991556 -0.014168 0.444092 0.082 Uiso 1 1 calc R U . . .
H26E H 0.958826 -0.099826 0.456459 0.082 Uiso 1 1 calc R U . . .
H26F H 0.862666 -0.024295 0.453810 0.082 Uiso 1 1 calc R U . . .
C27B C 0.8714(2) 0.09948(16) 0.21859(14) 0.0393(5) Uani 1 1 d . . . . .
H27C H 0.943117 0.075808 0.202512 0.047 Uiso 1 1 calc R U . . .
H27D H 0.812291 0.071844 0.210877 0.047 Uiso 1 1 calc R U . . .
C28B C 0.8396(3) 0.19008(19) 0.16772(16) 0.0537(7) Uani 1 1 d . . . . .
H28D H 0.828676 0.196443 0.115148 0.081 Uiso 1 1 calc R U . . .
H28E H 0.900232 0.217526 0.171746 0.081 Uiso 1 1 calc R U . . .
H28F H 0.769313 0.214613 0.183521 0.081 Uiso 1 1 calc R U . . .
C29B C 0.3153(2) 0.15146(15) 0.42703(14) 0.0387(5) Uani 1 1 d . . . . .
H29C H 0.259041 0.194844 0.434572 0.046 Uiso 1 1 calc R U . . .
H29D H 0.273463 0.113406 0.418545 0.046 Uiso 1 1 calc R U . . .
C30B C 0.3923(3) 0.10450(18) 0.49927(16) 0.0576(8) Uani 1 1 d . . . . .
H30D H 0.447364 0.060560 0.492901 0.086 Uiso 1 1 calc R U . . .
H30E H 0.346581 0.080868 0.541957 0.086 Uiso 1 1 calc R U . . .
H30F H 0.432291 0.141982 0.509228 0.086 Uiso 1 1 calc R U . . .
C31B C 0.29299(19) 0.23734(16) 0.28685(13) 0.0374(5) Uani 1 1 d . . . . .
H31C H 0.250549 0.198319 0.280782 0.045 Uiso 1 1 calc R U . . .
H31D H 0.238027 0.279517 0.297050 0.045 Uiso 1 1 calc R U . . .
C32B C 0.3466(3) 0.2787(2) 0.21279(15) 0.0534(7) Uani 1 1 d . . . . .
H32D H 0.287135 0.309012 0.172268 0.080 Uiso 1 1 calc R U . . .
H32E H 0.396781 0.236984 0.200041 0.080 Uiso 1 1 calc R U . . .
H32F H 0.390341 0.316544 0.218477 0.080 Uiso 1 1 calc R U . . .
C17B C 0.4186(3) 0.44896(19) 0.38908(17) 0.0301(6) Uani 0.824(3) 1 d D U P A 1
C33B C 0.2941(2) 0.48498(16) 0.37764(17) 0.0342(5) Uani 0.824(3) 1 d D U P A 1
H33E H 0.278076 0.528747 0.397282 0.041 Uiso 0.824(3) 1 calc R U P A 1
H33F H 0.251884 0.441994 0.406840 0.041 Uiso 0.824(3) 1 calc R U P A 1
C34B C 0.2529(3) 0.5205(2) 0.29400(19) 0.0443(7) Uani 0.824(3) 1 d D U P A 1
H34G H 0.297856 0.560560 0.264429 0.067 Uiso 0.824(3) 1 calc R U P A 1
H34H H 0.173101 0.547460 0.288319 0.067 Uiso 0.824(3) 1 calc R U P A 1
H34I H 0.261395 0.476327 0.275758 0.067 Uiso 0.824(3) 1 calc R U P A 1
C17D C 0.4114(12) 0.4395(10) 0.4049(12) 0.0301(6) Uani 0.176(3) 1 d D U P A 2
C33D C 0.2831(10) 0.4502(7) 0.4225(7) 0.035(2) Uani 0.176(3) 1 d D U P A 2
H33G H 0.256268 0.506641 0.419459 0.042 Uiso 0.176(3) 1 calc R U P A 2
H33H H 0.239478 0.443711 0.382889 0.042 Uiso 0.176(3) 1 calc R U P A 2
C34D C 0.2578(13) 0.3898(8) 0.5003(7) 0.039(3) Uani 0.176(3) 1 d D U P A 2
H34J H 0.176471 0.400795 0.506971 0.058 Uiso 0.176(3) 1 calc R U P A 2
H34K H 0.299282 0.396401 0.540108 0.058 Uiso 0.176(3) 1 calc R U P A 2
H34L H 0.281434 0.333680 0.503339 0.058 Uiso 0.176(3) 1 calc R U P A 2
C35B C 0.4957(2) 0.56417(14) 0.40470(14) 0.0391(5) Uani 1 1 d . . . . .
H35C H 0.555882 0.560131 0.441017 0.047 Uiso 1 1 calc R U . . .
H35D H 0.421851 0.580235 0.423507 0.047 Uiso 1 1 calc R U . . .
C36B C 0.5086(3) 0.63022(15) 0.32718(17) 0.0512(7) Uani 1 1 d . . . . .
H36D H 0.584136 0.616830 0.310302 0.077 Uiso 1 1 calc R U . . .
H36E H 0.498808 0.683412 0.331140 0.077 Uiso 1 1 calc R U . . .
H36F H 0.451283 0.632672 0.290516 0.077 Uiso 1 1 calc R U . . .
C37B C 0.7345(3) 0.10595(15) 0.53339(15) 0.0472(6) Uani 1 1 d . . . . .
H37B H 0.762575 0.081837 0.499012 0.057 Uiso 1 1 calc R U . . .
C38B C 0.7256(3) 0.05482(17) 0.60753(17) 0.0566(8) Uani 1 1 d . . . . .
H38B H 0.747800 -0.002891 0.623788 0.068 Uiso 1 1 calc R U . . .
C39B C 0.6837(3) 0.08946(18) 0.65746(15) 0.0517(7) Uani 1 1 d . . . . .
H39B H 0.676317 0.055840 0.708845 0.062 Uiso 1 1 calc R U . . .
C40B C 0.6529(3) 0.17299(18) 0.63211(15) 0.0495(7) Uani 1 1 d . . . . .
H40B H 0.624292 0.198191 0.665597 0.059 Uiso 1 1 calc R U . . .
C41B C 0.6643(3) 0.21996(15) 0.55657(14) 0.0445(6) Uani 1 1 d . . . . .
H41B H 0.641661 0.277775 0.538975 0.053 Uiso 1 1 calc R U . . .


_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
Zn1A N4A 2.0386(14) . ?
Zn1A N5A 2.1068(18) . ?
Zn1A N3A 2.1190(15) . ?
Zn1A N2A 2.1239(15) . ?
Zn1A N1A 2.1311(14) . ?
N1A C1A 1.349(2) . ?
N1A C4A 1.371(2) . ?
N2A C9A 1.352(2) . ?
N2A C6A 1.384(2) . ?
N3A C14A 1.360(2) . ?
N3A C11A 1.365(2) . ?
N4A C16A 1.366(2) . ?
N4A C19A 1.369(2) . ?
N5A C41A 1.330(3) . ?
N5A C37A 1.334(3) . ?
O1A C3A 1.217(2) . ?
O2A C7A 1.221(2) . ?
O3A C12A 1.216(2) . ?
C1A C20A 1.391(2) . ?
C1A C2A 1.521(2) . ?
C2A C3A 1.527(3) . ?
C2A C21A 1.532(3) . ?
C2A C23A 1.569(3) . ?
C3A C4A 1.464(2) . ?
C4A C5A 1.385(2) . ?
C5A C6A 1.381(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.461(2) . ?
C7A C8A 1.527(3) . ?
C8A C9A 1.518(3) . ?
C8A C25A 1.535(3) . ?
C8A C27A 1.548(3) . ?
C9A C10A 1.393(2) . ?
C10A C11A 1.385(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.486(2) . ?
C12A C13A 1.525(3) . ?
C13A C14A 1.517(2) . ?
C13A C29A 1.540(3) . ?
C13A C31A 1.546(3) . ?
C14A C15A 1.375(2) . ?
C15A C16A 1.402(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.451(3) . ?
C16A C17C 1.457(13) . ?
C18A C17C 1.365(13) . ?
C18A C17A 1.371(3) . ?
C18A C19A 1.452(2) . ?
C18A C35A 1.497(2) . ?
C19A C20A 1.399(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.504(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.506(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.517(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.526(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.523(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.518(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C17A C33A 1.499(3) . ?
C33A C34A 1.533(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C17C C33C 1.494(13) . ?
C33C C34C 1.532(14) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C34C H34D 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C35A C36A 1.532(3) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C38A 1.388(4) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.374(4) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.367(4) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.386(4) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
Zn1B N4B 2.0418(17) . ?
Zn1B N5B 2.1016(18) . ?
Zn1B N3B 2.1152(17) . ?
Zn1B N2B 2.1329(17) . ?
Zn1B N1B 2.1345(18) . ?
N1B C1B 1.362(7) . ?
N1B C4B 1.366(3) . ?
N1B C1D 1.372(8) . ?
N2B C9B 1.357(2) . ?
N2B C6B 1.380(3) . ?
N3B C14B 1.363(3) . ?
N3B C11B 1.363(2) . ?
N4B C16B 1.362(3) . ?
N4B C19B 1.375(3) . ?
N5B C37B 1.337(3) . ?
N5B C41B 1.341(3) . ?
O1B C3B 1.204(3) . ?
O2B C7B 1.225(3) . ?
O3B C12B 1.218(3) . ?
C3B C4B 1.474(3) . ?
C3B C2B 1.517(5) . ?
C3B C2D 1.573(6) . ?
C4B C5B 1.386(3) . ?
C5B C6B 1.383(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.461(3) . ?
C7B C8B 1.520(3) . ?
C8B C9B 1.515(3) . ?
C8B C25B 1.536(3) . ?
C8B C27B 1.550(3) . ?
C9B C10B 1.389(3) . ?
C10B C11B 1.387(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.478(3) . ?
C12B C13B 1.529(3) . ?
C13B C14B 1.512(3) . ?
C13B C31B 1.536(3) . ?
C13B C29B 1.542(3) . ?
C14B C15B 1.385(3) . ?
C15B C16B 1.402(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.453(4) . ?
C16B C17D 1.475(13) . ?
C18B C17B 1.338(4) . ?
C18B C17D 1.446(13) . ?
C18B C19B 1.450(3) . ?
C18B C35B 1.501(3) . ?
C19B C20D 1.362(8) . ?
C19B C20B 1.448(7) . ?
C1B C20B 1.401(8) . ?
C1B C2B 1.520(6) . ?
C2B C21B 1.533(7) . ?
C2B C23B 1.542(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.530(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.526(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C1D C20D 1.372(9) . ?
C1D C2D 1.514(8) . ?
C2D C21D 1.529(8) . ?
C2D C23D 1.570(8) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.509(8) . ?
C21D H21E 0.9900 . ?
C21D H21F 0.9900 . ?
C22D H22G 0.9800 . ?
C22D H22H 0.9800 . ?
C22D H22I 0.9800 . ?
C23D C24D 1.508(9) . ?
C23D H23E 0.9900 . ?
C23D H23F 0.9900 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C25B C26B 1.509(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.522(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.530(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.525(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C17B C33B 1.503(4) . ?
C33B C34B 1.532(4) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C17D C33D 1.570(14) . ?
C33D C34D 1.536(14) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 0.9800 . ?
C35B C36B 1.532(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C38B 1.379(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.379(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.371(4) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.387(4) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?

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
N4A Zn1A N5A 98.63(6) . . ?
N4A Zn1A N3A 89.04(6) . . ?
N5A Zn1A N3A 97.00(7) . . ?
N4A Zn1A N2A 161.21(7) . . ?
N5A Zn1A N2A 100.13(6) . . ?
N3A Zn1A N2A 87.58(6) . . ?
N4A Zn1A N1A 88.33(6) . . ?
N5A Zn1A N1A 100.14(7) . . ?
N3A Zn1A N1A 162.87(7) . . ?
N2A Zn1A N1A 89.47(6) . . ?
C1A N1A C4A 109.89(14) . . ?
C1A N1A Zn1A 125.95(12) . . ?
C4A N1A Zn1A 123.60(12) . . ?
C9A N2A C6A 109.84(15) . . ?
C9A N2A Zn1A 127.07(12) . . ?
C6A N2A Zn1A 123.00(12) . . ?
C14A N3A C11A 110.05(14) . . ?
C14A N3A Zn1A 124.40(12) . . ?
C11A N3A Zn1A 125.02(12) . . ?
C16A N4A C19A 106.13(14) . . ?
C16A N4A Zn1A 125.81(11) . . ?
C19A N4A Zn1A 127.36(11) . . ?
C41A N5A C37A 117.0(2) . . ?
C41A N5A Zn1A 120.67(15) . . ?
C37A N5A Zn1A 121.91(16) . . ?
N1A C1A C20A 124.57(16) . . ?
N1A C1A C2A 112.33(15) . . ?
C20A C1A C2A 123.08(16) . . ?
C1A C2A C3A 100.62(14) . . ?
C1A C2A C21A 112.44(16) . . ?
C3A C2A C21A 110.03(17) . . ?
C1A C2A C23A 113.92(17) . . ?
C3A C2A C23A 107.08(16) . . ?
C21A C2A C23A 111.98(16) . . ?
O1A C3A C4A 127.62(18) . . ?
O1A C3A C2A 125.84(17) . . ?
C4A C3A C2A 106.51(14) . . ?
N1A C4A C5A 126.30(15) . . ?
N1A C4A C3A 110.51(15) . . ?
C5A C4A C3A 123.07(15) . . ?
C6A C5A C4A 127.53(16) . . ?
C6A C5A H5A 116.2 . . ?
C4A C5A H5A 116.2 . . ?
C5A C6A N2A 127.44(16) . . ?
C5A C6A C7A 122.27(16) . . ?
N2A C6A C7A 110.24(15) . . ?
O2A C7A C6A 127.33(17) . . ?
O2A C7A C8A 126.03(17) . . ?
C6A C7A C8A 106.62(15) . . ?
C9A C8A C7A 101.02(14) . . ?
C9A C8A C25A 114.48(18) . . ?
C7A C8A C25A 110.60(18) . . ?
C9A C8A C27A 111.38(18) . . ?
C7A C8A C27A 109.37(18) . . ?
C25A C8A C27A 109.65(18) . . ?
N2A C9A C10A 125.22(16) . . ?
N2A C9A C8A 112.10(15) . . ?
C10A C9A C8A 122.64(16) . . ?
C11A C10A C9A 126.89(17) . . ?
C11A C10A H10A 116.6 . . ?
C9A C10A H10A 116.6 . . ?
N3A C11A C10A 126.90(16) . . ?
N3A C11A C12A 110.48(15) . . ?
C10A C11A C12A 122.59(16) . . ?
O3A C12A C11A 126.96(18) . . ?
O3A C12A C13A 127.12(17) . . ?
C11A C12A C13A 105.90(15) . . ?
C14A C13A C12A 101.41(14) . . ?
C14A C13A C29A 112.48(16) . . ?
C12A C13A C29A 111.31(17) . . ?
C14A C13A C31A 112.40(17) . . ?
C12A C13A C31A 109.77(17) . . ?
C29A C13A C31A 109.27(16) . . ?
N3A C14A C15A 125.70(15) . . ?
N3A C14A C13A 112.12(15) . . ?
C15A C14A C13A 122.18(15) . . ?
C14A C15A C16A 126.81(16) . . ?
C14A C15A H15A 116.6 . . ?
C16A C15A H15A 116.6 . . ?
N4A C16A C15A 125.70(15) . . ?
N4A C16A C17A 110.58(17) . . ?
C15A C16A C17A 123.72(18) . . ?
N4A C16A C17C 109.4(6) . . ?
C15A C16A C17C 123.9(5) . . ?
C17C C18A C19A 105.4(6) . . ?
C17A C18A C19A 106.19(18) . . ?
C17C C18A C35A 127.8(5) . . ?
C17A C18A C35A 128.85(18) . . ?
C19A C18A C35A 124.93(15) . . ?
N4A C19A C20A 124.78(16) . . ?
N4A C19A C18A 110.54(14) . . ?
C20A C19A C18A 124.68(16) . . ?
C1A C20A C19A 127.65(17) . . ?
C1A C20A H20A 116.2 . . ?
C19A C20A H20A 116.2 . . ?
C22A C21A C2A 113.96(19) . . ?
C22A C21A H21A 108.8 . . ?
C2A C21A H21A 108.8 . . ?
C22A C21A H21B 108.8 . . ?
C2A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C2A 116.89(19) . . ?
C24A C23A H23A 108.1 . . ?
C2A C23A H23A 108.1 . . ?
C24A C23A H23B 108.1 . . ?
C2A C23A H23B 108.1 . . ?
H23A C23A H23B 107.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C8A 114.7(2) . . ?
C26A C25A H25A 108.6 . . ?
C8A C25A H25A 108.6 . . ?
C26A C25A H25B 108.6 . . ?
C8A C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C8A 114.92(19) . . ?
C28A C27A H27A 108.5 . . ?
C8A C27A H27A 108.5 . . ?
C28A C27A H27B 108.5 . . ?
C8A C27A H27B 108.5 . . ?
H27A C27A H27B 107.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A C13A 114.18(19) . . ?
C30A C29A H29A 108.7 . . ?
C13A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C13A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C13A 113.90(18) . . ?
C32A C31A H31A 108.8 . . ?
C13A C31A H31A 108.8 . . ?
C32A C31A H31B 108.8 . . ?
C13A C31A H31B 108.8 . . ?
H31A C31A H31B 107.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C18A C17A C16A 106.3(2) . . ?
C18A C17A C33A 130.2(2) . . ?
C16A C17A C33A 123.4(2) . . ?
C17A C33A C34A 111.2(2) . . ?
C17A C33A H33A 109.4 . . ?
C34A C33A H33A 109.4 . . ?
C17A C33A H33B 109.4 . . ?
C34A C33A H33B 109.4 . . ?
H33A C33A H33B 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18A C17C C16A 106.3(8) . . ?
C18A C17C C33C 123.4(10) . . ?
C16A C17C C33C 130.3(10) . . ?
C17C C33C C34C 109.7(11) . . ?
C17C C33C H33C 109.7 . . ?
C34C C33C H33C 109.7 . . ?
C17C C33C H33D 109.7 . . ?
C34C C33C H33D 109.7 . . ?
H33C C33C H33D 108.2 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
H34D C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
C18A C35A C36A 111.63(18) . . ?
C18A C35A H35A 109.3 . . ?
C36A C35A H35A 109.3 . . ?
C18A C35A H35B 109.3 . . ?
C36A C35A H35B 109.3 . . ?
H35A C35A H35B 108.0 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N5A C37A C38A 123.7(2) . . ?
N5A C37A H37A 118.1 . . ?
C38A C37A H37A 118.1 . . ?
C39A C38A C37A 118.4(3) . . ?
C39A C38A H38A 120.8 . . ?
C37A C38A H38A 120.8 . . ?
C40A C39A C38A 118.4(3) . . ?
C40A C39A H39A 120.8 . . ?
C38A C39A H39A 120.8 . . ?
C39A C40A C41A 119.8(3) . . ?
C39A C40A H40A 120.1 . . ?
C41A C40A H40A 120.1 . . ?
N5A C41A C40A 122.7(2) . . ?
N5A C41A H41A 118.7 . . ?
C40A C41A H41A 118.7 . . ?
N4B Zn1B N5B 98.76(7) . . ?
N4B Zn1B N3B 89.06(7) . . ?
N5B Zn1B N3B 95.29(7) . . ?
N4B Zn1B N2B 160.15(7) . . ?
N5B Zn1B N2B 101.04(7) . . ?
N3B Zn1B N2B 87.69(6) . . ?
N4B Zn1B N1B 88.61(7) . . ?
N5B Zn1B N1B 100.91(7) . . ?
N3B Zn1B N1B 163.79(7) . . ?
N2B Zn1B N1B 89.07(7) . . ?
C1B N1B C4B 107.9(3) . . ?
C4B N1B C1D 111.9(3) . . ?
C1B N1B Zn1B 125.0(3) . . ?
C4B N1B Zn1B 124.80(13) . . ?
C1D N1B Zn1B 123.2(3) . . ?
C9B N2B C6B 109.66(16) . . ?
C9B N2B Zn1B 126.70(14) . . ?
C6B N2B Zn1B 123.58(13) . . ?
C14B N3B C11B 109.89(17) . . ?
C14B N3B Zn1B 124.83(13) . . ?
C11B N3B Zn1B 124.69(14) . . ?
C16B N4B C19B 106.13(17) . . ?
C16B N4B Zn1B 126.76(13) . . ?
C19B N4B Zn1B 126.92(15) . . ?
C37B N5B C41B 117.0(2) . . ?
C37B N5B Zn1B 121.78(16) . . ?
C41B N5B Zn1B 120.37(16) . . ?
O1B C3B C4B 128.1(2) . . ?
O1B C3B C2B 124.4(2) . . ?
C4B C3B C2B 106.4(2) . . ?
O1B C3B C2D 126.9(3) . . ?
C4B C3B C2D 103.5(3) . . ?
N1B C4B C5B 126.06(19) . . ?
N1B C4B C3B 110.80(18) . . ?
C5B C4B C3B 123.1(2) . . ?
C6B C5B C4B 127.7(2) . . ?
C6B C5B H5B 116.2 . . ?
C4B C5B H5B 116.2 . . ?
N2B C6B C5B 127.42(18) . . ?
N2B C6B C7B 110.08(17) . . ?
C5B C6B C7B 122.49(19) . . ?
O2B C7B C6B 126.9(2) . . ?
O2B C7B C8B 126.02(19) . . ?
C6B C7B C8B 107.02(17) . . ?
C9B C8B C7B 100.89(16) . . ?
C9B C8B C25B 114.80(19) . . ?
C7B C8B C25B 111.07(19) . . ?
C9B C8B C27B 111.55(19) . . ?
C7B C8B C27B 108.74(18) . . ?
C25B C8B C27B 109.43(18) . . ?
N2B C9B C10B 124.81(18) . . ?
N2B C9B C8B 112.24(18) . . ?
C10B C9B C8B 122.90(17) . . ?
C11B C10B C9B 127.35(19) . . ?
C11B C10B H10B 116.3 . . ?
C9B C10B H10B 116.3 . . ?
N3B C11B C10B 126.86(19) . . ?
N3B C11B C12B 110.28(17) . . ?
C10B C11B C12B 122.79(18) . . ?
O3B C12B C11B 127.2(2) . . ?
O3B C12B C13B 126.3(2) . . ?
C11B C12B C13B 106.52(17) . . ?
C14B C13B C12B 100.71(16) . . ?
C14B C13B C31B 112.59(19) . . ?
C12B C13B C31B 110.38(18) . . ?
C14B C13B C29B 111.98(18) . . ?
C12B C13B C29B 111.03(19) . . ?
C31B C13B C29B 109.87(18) . . ?
N3B C14B C15B 124.86(19) . . ?
N3B C14B C13B 112.57(17) . . ?
C15B C14B C13B 122.54(19) . . ?
C14B C15B C16B 127.3(2) . . ?
C14B C15B H15B 116.3 . . ?
C16B C15B H15B 116.3 . . ?
N4B C16B C15B 125.28(18) . . ?
N4B C16B C17B 109.6(2) . . ?
C15B C16B C17B 125.1(2) . . ?
N4B C16B C17D 113.1(6) . . ?
C15B C16B C17D 120.7(5) . . ?
C17B C18B C19B 106.3(2) . . ?
C17D C18B C19B 107.3(6) . . ?
C17B C18B C35B 128.6(2) . . ?
C17D C18B C35B 127.8(6) . . ?
C19B C18B C35B 124.7(2) . . ?
C20D C19B N4B 126.0(5) . . ?
N4B C19B C20B 122.9(4) . . ?
C20D C19B C18B 122.9(4) . . ?
N4B C19B C18B 110.16(19) . . ?
C20B C19B C18B 126.3(4) . . ?
N1B C1B C20B 121.3(5) . . ?
N1B C1B C2B 113.7(4) . . ?
C20B C1B C2B 124.6(5) . . ?
C3B C2B C1B 99.4(3) . . ?
C3B C2B C21B 111.2(4) . . ?
C1B C2B C21B 112.5(4) . . ?
C3B C2B C23B 109.2(3) . . ?
C1B C2B C23B 114.9(4) . . ?
C21B C2B C23B 109.3(4) . . ?
C1B C20B C19B 128.8(6) . . ?
C1B C20B H20B 115.6 . . ?
C19B C20B H20B 115.6 . . ?
C22B C21B C2B 115.7(5) . . ?
C22B C21B H21C 108.3 . . ?
C2B C21B H21C 108.3 . . ?
C22B C21B H21D 108.3 . . ?
C2B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C2B 115.0(4) . . ?
C24B C23B H23C 108.5 . . ?
C2B C23B H23C 108.5 . . ?
C24B C23B H23D 108.5 . . ?
C2B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N1B C1D C20D 128.0(6) . . ?
N1B C1D C2D 109.4(5) . . ?
C20D C1D C2D 122.3(6) . . ?
C1D C2D C21D 112.6(4) . . ?
C1D C2D C23D 113.9(6) . . ?
C21D C2D C23D 111.1(5) . . ?
C1D C2D C3B 103.1(4) . . ?
C21D C2D C3B 105.9(4) . . ?
C23D C2D C3B 109.7(4) . . ?
C19B C20D C1D 125.9(8) . . ?
C19B C20D H20D 117.1 . . ?
C1D C20D H20D 117.1 . . ?
C22D C21D C2D 112.8(5) . . ?
C22D C21D H21E 109.0 . . ?
C2D C21D H21E 109.0 . . ?
C22D C21D H21F 109.0 . . ?
C2D C21D H21F 109.0 . . ?
H21E C21D H21F 107.8 . . ?
C21D C22D H22G 109.5 . . ?
C21D C22D H22H 109.5 . . ?
H22G C22D H22H 109.5 . . ?
C21D C22D H22I 109.5 . . ?
H22G C22D H22I 109.5 . . ?
H22H C22D H22I 109.5 . . ?
C24D C23D C2D 117.5(6) . . ?
C24D C23D H23E 107.9 . . ?
C2D C23D H23E 107.9 . . ?
C24D C23D H23F 107.9 . . ?
C2D C23D H23F 107.9 . . ?
H23E C23D H23F 107.2 . . ?
C23D C24D H24G 109.5 . . ?
C23D C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C23D C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C26B C25B C8B 114.9(2) . . ?
C26B C25B H25C 108.6 . . ?
C8B C25B H25C 108.6 . . ?
C26B C25B H25D 108.6 . . ?
C8B C25B H25D 108.6 . . ?
H25C C25B H25D 107.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C8B 115.04(19) . . ?
C28B C27B H27C 108.5 . . ?
C8B C27B H27C 108.5 . . ?
C28B C27B H27D 108.5 . . ?
C8B C27B H27D 108.5 . . ?
H27C C27B H27D 107.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C13B 114.2(2) . . ?
C30B C29B H29C 108.7 . . ?
C13B C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
C13B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C13B 114.2(2) . . ?
C32B C31B H31C 108.7 . . ?
C13B C31B H31C 108.7 . . ?
C32B C31B H31D 108.7 . . ?
C13B C31B H31D 108.7 . . ?
H31C C31B H31D 107.6 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C18B C17B C16B 107.6(3) . . ?
C18B C17B C33B 127.8(3) . . ?
C16B C17B C33B 124.6(3) . . ?
C17B C33B C34B 111.9(2) . . ?
C17B C33B H33E 109.2 . . ?
C34B C33B H33E 109.2 . . ?
C17B C33B H33F 109.2 . . ?
C34B C33B H33F 109.2 . . ?
H33E C33B H33F 107.9 . . ?
C33B C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C33B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C18B C17D C16B 101.0(8) . . ?
C18B C17D C33D 137.1(11) . . ?
C16B C17D C33D 122.0(10) . . ?
C34D C33D C17D 114.6(12) . . ?
C34D C33D H33G 108.6 . . ?
C17D C33D H33G 108.6 . . ?
C34D C33D H33H 108.6 . . ?
C17D C33D H33H 108.6 . . ?
H33G C33D H33H 107.6 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 109.5 . . ?
C18B C35B C36B 111.85(19) . . ?
C18B C35B H35C 109.2 . . ?
C36B C35B H35C 109.2 . . ?
C18B C35B H35D 109.2 . . ?
C36B C35B H35D 109.2 . . ?
H35C C35B H35D 107.9 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N5B C37B C38B 123.6(2) . . ?
N5B C37B H37B 118.2 . . ?
C38B C37B H37B 118.2 . . ?
C39B C38B C37B 118.4(3) . . ?
C39B C38B H38B 120.8 . . ?
C37B C38B H38B 120.8 . . ?
C40B C39B C38B 119.2(2) . . ?
C40B C39B H39B 120.4 . . ?
C38B C39B H39B 120.4 . . ?
C39B C40B C41B 118.7(2) . . ?
C39B C40B H40B 120.7 . . ?
C41B C40B H40B 120.7 . . ?
N5B C41B C40B 123.0(2) . . ?
N5B C41B H41B 118.5 . . ?
C40B C41B H41B 118.5 . . ?

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
C4A N1A C1A C20A -178.1(2) . . . . ?
Zn1A N1A C1A C20A -6.5(3) . . . . ?
C4A N1A C1A C2A 0.8(2) . . . . ?
Zn1A N1A C1A C2A 172.43(13) . . . . ?
N1A C1A C2A C3A -2.8(2) . . . . ?
C20A C1A C2A C3A 176.1(2) . . . . ?
N1A C1A C2A C21A -119.84(19) . . . . ?
C20A C1A C2A C21A 59.1(3) . . . . ?
N1A C1A C2A C23A 111.4(2) . . . . ?
C20A C1A C2A C23A -69.7(3) . . . . ?
C1A C2A C3A O1A -178.3(2) . . . . ?
C21A C2A C3A O1A -59.5(3) . . . . ?
C23A C2A C3A O1A 62.4(3) . . . . ?
C1A C2A C3A C4A 3.6(2) . . . . ?
C21A C2A C3A C4A 122.40(17) . . . . ?
C23A C2A C3A C4A -115.68(18) . . . . ?
C1A N1A C4A C5A -174.5(2) . . . . ?
Zn1A N1A C4A C5A 13.7(3) . . . . ?
C1A N1A C4A C3A 1.7(2) . . . . ?
Zn1A N1A C4A C3A -170.10(13) . . . . ?
O1A C3A C4A N1A 178.4(2) . . . . ?
C2A C3A C4A N1A -3.5(2) . . . . ?
O1A C3A C4A C5A -5.3(4) . . . . ?
C2A C3A C4A C5A 172.83(19) . . . . ?
N1A C4A C5A C6A 1.1(3) . . . . ?
C3A C4A C5A C6A -174.6(2) . . . . ?
C4A C5A C6A N2A -6.4(4) . . . . ?
C4A C5A C6A C7A 170.8(2) . . . . ?
C9A N2A C6A C5A 178.9(2) . . . . ?
Zn1A N2A C6A C5A -4.4(3) . . . . ?
C9A N2A C6A C7A 1.5(2) . . . . ?
Zn1A N2A C6A C7A 178.15(13) . . . . ?
C5A C6A C7A O2A 2.1(4) . . . . ?
N2A C6A C7A O2A 179.7(2) . . . . ?
C5A C6A C7A C8A -176.28(19) . . . . ?
N2A C6A C7A C8A 1.3(2) . . . . ?
O2A C7A C8A C9A 178.4(2) . . . . ?
C6A C7A C8A C9A -3.2(2) . . . . ?
O2A C7A C8A C25A 56.8(3) . . . . ?
C6A C7A C8A C25A -124.82(19) . . . . ?
O2A C7A C8A C27A -64.1(3) . . . . ?
C6A C7A C8A C27A 114.31(19) . . . . ?
C6A N2A C9A C10A 178.4(2) . . . . ?
Zn1A N2A C9A C10A 1.9(3) . . . . ?
C6A N2A C9A C8A -3.8(2) . . . . ?
Zn1A N2A C9A C8A 179.71(14) . . . . ?
C7A C8A C9A N2A 4.3(2) . . . . ?
C25A C8A C9A N2A 123.2(2) . . . . ?
C27A C8A C9A N2A -111.7(2) . . . . ?
C7A C8A C9A C10A -177.8(2) . . . . ?
C25A C8A C9A C10A -58.9(3) . . . . ?
C27A C8A C9A C10A 66.2(3) . . . . ?
N2A C9A C10A C11A 4.3(4) . . . . ?
C8A C9A C10A C11A -173.3(2) . . . . ?
C14A N3A C11A C10A 176.5(2) . . . . ?
Zn1A N3A C11A C10A -11.5(3) . . . . ?
C14A N3A C11A C12A -1.5(2) . . . . ?
Zn1A N3A C11A C12A 170.43(14) . . . . ?
C9A C10A C11A N3A 1.0(4) . . . . ?
C9A C10A C11A C12A 178.9(2) . . . . ?
N3A C11A C12A O3A -179.9(2) . . . . ?
C10A C11A C12A O3A 1.9(4) . . . . ?
N3A C11A C12A C13A 1.2(2) . . . . ?
C10A C11A C12A C13A -177.0(2) . . . . ?
O3A C12A C13A C14A -179.3(2) . . . . ?
C11A C12A C13A C14A -0.4(2) . . . . ?
O3A C12A C13A C29A 60.9(3) . . . . ?
C11A C12A C13A C29A -120.19(18) . . . . ?
O3A C12A C13A C31A -60.2(3) . . . . ?
C11A C12A C13A C31A 118.70(18) . . . . ?
C11A N3A C14A C15A -178.4(2) . . . . ?
Zn1A N3A C14A C15A 9.6(3) . . . . ?
C11A N3A C14A C13A 1.3(2) . . . . ?
Zn1A N3A C14A C13A -170.73(13) . . . . ?
C12A C13A C14A N3A -0.5(2) . . . . ?
C29A C13A C14A N3A 118.46(19) . . . . ?
C31A C13A C14A N3A -117.69(18) . . . . ?
C12A C13A C14A C15A 179.14(19) . . . . ?
C29A C13A C14A C15A -61.9(3) . . . . ?
C31A C13A C14A C15A 62.0(2) . . . . ?
N3A C14A C15A C16A 2.1(3) . . . . ?
C13A C14A C15A C16A -177.52(19) . . . . ?
C19A N4A C16A C15A 177.81(19) . . . . ?
Zn1A N4A C16A C15A -11.2(3) . . . . ?
C19A N4A C16A C17A -3.1(2) . . . . ?
Zn1A N4A C16A C17A 167.92(15) . . . . ?
C19A N4A C16A C17C 9.1(9) . . . . ?
Zn1A N4A C16A C17C -179.9(9) . . . . ?
C14A C15A C16A N4A -1.6(3) . . . . ?
C14A C15A C16A C17A 179.4(2) . . . . ?
C14A C15A C16A C17C 165.5(10) . . . . ?
C16A N4A C19A C20A 179.12(19) . . . . ?
Zn1A N4A C19A C20A 8.3(3) . . . . ?
C16A N4A C19A C18A 0.0(2) . . . . ?
Zn1A N4A C19A C18A -170.87(13) . . . . ?
C17C C18A C19A N4A -9.5(9) . . . . ?
C17A C18A C19A N4A 3.3(2) . . . . ?
C35A C18A C19A N4A -174.85(18) . . . . ?
C17C C18A C19A C20A 171.4(9) . . . . ?
C17A C18A C19A C20A -175.9(2) . . . . ?
C35A C18A C19A C20A 6.0(3) . . . . ?
N1A C1A C20A C19A -2.3(4) . . . . ?
C2A C1A C20A C19A 178.9(2) . . . . ?
N4A C19A C20A C1A 1.6(3) . . . . ?
C18A C19A C20A C1A -179.3(2) . . . . ?
C1A C2A C21A C22A 58.9(2) . . . . ?
C3A C2A C21A C22A -52.4(2) . . . . ?
C23A C2A C21A C22A -171.3(2) . . . . ?
C1A C2A C23A C24A 75.7(3) . . . . ?
C3A C2A C23A C24A -174.0(2) . . . . ?
C21A C2A C23A C24A -53.3(3) . . . . ?
C9A C8A C25A C26A -57.0(3) . . . . ?
C7A C8A C25A C26A 56.3(2) . . . . ?
C27A C8A C25A C26A 177.0(2) . . . . ?
C9A C8A C27A C28A 50.7(3) . . . . ?
C7A C8A C27A C28A -60.1(3) . . . . ?
C25A C8A C27A C28A 178.5(2) . . . . ?
C14A C13A C29A C30A -52.8(3) . . . . ?
C12A C13A C29A C30A 60.3(2) . . . . ?
C31A C13A C29A C30A -178.3(2) . . . . ?
C14A C13A C31A C32A 57.3(2) . . . . ?
C12A C13A C31A C32A -54.7(2) . . . . ?
C29A C13A C31A C32A -177.0(2) . . . . ?
C19A C18A C17A C16A -4.9(2) . . . . ?
C35A C18A C17A C16A 173.1(2) . . . . ?
C19A C18A C17A C33A 171.6(3) . . . . ?
C35A C18A C17A C33A -10.4(4) . . . . ?
N4A C16A C17A C18A 5.2(3) . . . . ?
C15A C16A C17A C18A -175.70(19) . . . . ?
N4A C16A C17A C33A -171.6(2) . . . . ?
C15A C16A C17A C33A 7.5(4) . . . . ?
C18A C17A C33A C34A -105.6(3) . . . . ?
C16A C17A C33A C34A 70.3(3) . . . . ?
C19A C18A C17C C16A 14.3(14) . . . . ?
C35A C18A C17C C16A 179.1(5) . . . . ?
C19A C18A C17C C33C -168.7(14) . . . . ?
C35A C18A C17C C33C -4(2) . . . . ?
N4A C16A C17C C18A -15.2(15) . . . . ?
C15A C16A C17C C18A 175.8(6) . . . . ?
N4A C16A C17C C33C 168.0(16) . . . . ?
C15A C16A C17C C33C -1(2) . . . . ?
C18A C17C C33C C34C 103.8(18) . . . . ?
C16A C17C C33C C34C -80(2) . . . . ?
C17C C18A C35A C36A -88.0(12) . . . . ?
C17A C18A C35A C36A -103.6(3) . . . . ?
C19A C18A C35A C36A 74.1(2) . . . . ?
C41A N5A C37A C38A -1.3(5) . . . . ?
Zn1A N5A C37A C38A -174.2(3) . . . . ?
N5A C37A C38A C39A 1.0(6) . . . . ?
C37A C38A C39A C40A -0.5(6) . . . . ?
C38A C39A C40A C41A 0.3(6) . . . . ?
C37A N5A C41A C40A 1.0(5) . . . . ?
Zn1A N5A C41A C40A 174.1(3) . . . . ?
C39A C40A C41A N5A -0.6(6) . . . . ?
C1B N1B C4B C5B 173.8(3) . . . . ?
C1D N1B C4B C5B -166.3(3) . . . . ?
Zn1B N1B C4B C5B 10.2(3) . . . . ?
C1B N1B C4B C3B -8.0(3) . . . . ?
C1D N1B C4B C3B 11.9(4) . . . . ?
Zn1B N1B C4B C3B -171.63(16) . . . . ?
O1B C3B C4B N1B -178.2(3) . . . . ?
C2B C3B C4B N1B 13.4(3) . . . . ?
C2D C3B C4B N1B -11.8(3) . . . . ?
O1B C3B C4B C5B 0.1(4) . . . . ?
C2B C3B C4B C5B -168.3(3) . . . . ?
C2D C3B C4B C5B 166.5(3) . . . . ?
N1B C4B C5B C6B 0.6(4) . . . . ?
C3B C4B C5B C6B -177.4(2) . . . . ?
C9B N2B C6B C5B 179.6(2) . . . . ?
Zn1B N2B C6B C5B -2.8(3) . . . . ?
C9B N2B C6B C7B 1.1(2) . . . . ?
Zn1B N2B C6B C7B 178.68(14) . . . . ?
C4B C5B C6B N2B -4.7(4) . . . . ?
C4B C5B C6B C7B 173.6(2) . . . . ?
N2B C6B C7B O2B 179.8(2) . . . . ?
C5B C6B C7B O2B 1.2(4) . . . . ?
N2B C6B C7B C8B 1.1(2) . . . . ?
C5B C6B C7B C8B -177.5(2) . . . . ?
O2B C7B C8B C9B 178.8(2) . . . . ?
C6B C7B C8B C9B -2.5(2) . . . . ?
O2B C7B C8B C25B 56.6(3) . . . . ?
C6B C7B C8B C25B -124.7(2) . . . . ?
O2B C7B C8B C27B -63.8(3) . . . . ?
C6B C7B C8B C27B 114.87(19) . . . . ?
C6B N2B C9B C10B 179.7(2) . . . . ?
Zn1B N2B C9B C10B 2.2(3) . . . . ?
C6B N2B C9B C8B -2.9(2) . . . . ?
Zn1B N2B C9B C8B 179.58(14) . . . . ?
C7B C8B C9B N2B 3.4(2) . . . . ?
C25B C8B C9B N2B 122.8(2) . . . . ?
C27B C8B C9B N2B -112.0(2) . . . . ?
C7B C8B C9B C10B -179.2(2) . . . . ?
C25B C8B C9B C10B -59.7(3) . . . . ?
C27B C8B C9B C10B 65.5(3) . . . . ?
N2B C9B C10B C11B 5.7(4) . . . . ?
C8B C9B C10B C11B -171.4(2) . . . . ?
C14B N3B C11B C10B 175.4(2) . . . . ?
Zn1B N3B C11B C10B -13.2(3) . . . . ?
C14B N3B C11B C12B -1.7(2) . . . . ?
Zn1B N3B C11B C12B 169.74(14) . . . . ?
C9B C10B C11B N3B 0.3(4) . . . . ?
C9B C10B C11B C12B 177.1(2) . . . . ?
N3B C11B C12B O3B 179.5(2) . . . . ?
C10B C11B C12B O3B 2.3(4) . . . . ?
N3B C11B C12B C13B 0.7(2) . . . . ?
C10B C11B C12B C13B -176.5(2) . . . . ?
O3B C12B C13B C14B -178.3(2) . . . . ?
C11B C12B C13B C14B 0.4(2) . . . . ?
O3B C12B C13B C31B -59.2(3) . . . . ?
C11B C12B C13B C31B 119.6(2) . . . . ?
O3B C12B C13B C29B 62.9(3) . . . . ?
C11B C12B C13B C29B -118.3(2) . . . . ?
C11B N3B C14B C15B -176.0(2) . . . . ?
Zn1B N3B C14B C15B 12.6(3) . . . . ?
C11B N3B C14B C13B 2.1(2) . . . . ?
Zn1B N3B C14B C13B -169.39(14) . . . . ?
C12B C13B C14B N3B -1.5(2) . . . . ?
C31B C13B C14B N3B -119.0(2) . . . . ?
C29B C13B C14B N3B 116.6(2) . . . . ?
C12B C13B C14B C15B 176.6(2) . . . . ?
C31B C13B C14B C15B 59.1(3) . . . . ?
C29B C13B C14B C15B -65.3(3) . . . . ?
N3B C14B C15B C16B -0.1(4) . . . . ?
C13B C14B C15B C16B -177.9(2) . . . . ?
C19B N4B C16B C15B -178.2(2) . . . . ?
Zn1B N4B C16B C15B -2.9(3) . . . . ?
C19B N4B C16B C17B 3.3(2) . . . . ?
Zn1B N4B C16B C17B 178.60(16) . . . . ?
C19B N4B C16B C17D -9.0(9) . . . . ?
Zn1B N4B C16B C17D 166.3(9) . . . . ?
C14B C15B C16B N4B -5.4(4) . . . . ?
C14B C15B C16B C17B 172.8(2) . . . . ?
C14B C15B C16B C17D -173.9(10) . . . . ?
C16B N4B C19B C20D -170.4(4) . . . . ?
Zn1B N4B C19B C20D 14.3(5) . . . . ?
C16B N4B C19B C20B 170.2(3) . . . . ?
Zn1B N4B C19B C20B -5.1(4) . . . . ?
C16B N4B C19B C18B -1.1(2) . . . . ?
Zn1B N4B C19B C18B -176.38(14) . . . . ?
C17D C18B C19B C20D -179.7(10) . . . . ?
C35B C18B C19B C20D -5.1(5) . . . . ?
C17B C18B C19B N4B -1.7(3) . . . . ?
C17D C18B C19B N4B 10.6(9) . . . . ?
C35B C18B C19B N4B -174.9(2) . . . . ?
C17B C18B C19B C20B -172.6(4) . . . . ?
C35B C18B C19B C20B 14.1(5) . . . . ?
C4B N1B C1B C20B 171.8(4) . . . . ?
Zn1B N1B C1B C20B -24.7(6) . . . . ?
C4B N1B C1B C2B -0.7(5) . . . . ?
Zn1B N1B C1B C2B 162.9(3) . . . . ?
O1B C3B C2B C1B 178.9(3) . . . . ?
C4B C3B C2B C1B -12.2(4) . . . . ?
O1B C3B C2B C21B -62.5(5) . . . . ?
C4B C3B C2B C21B 106.5(3) . . . . ?
O1B C3B C2B C23B 58.2(5) . . . . ?
C4B C3B C2B C23B -132.8(3) . . . . ?
N1B C1B C2B C3B 8.4(5) . . . . ?
C20B C1B C2B C3B -163.8(5) . . . . ?
N1B C1B C2B C21B -109.3(5) . . . . ?
C20B C1B C2B C21B 78.5(6) . . . . ?
N1B C1B C2B C23B 124.8(4) . . . . ?
C20B C1B C2B C23B -47.3(7) . . . . ?
N1B C1B C20B C19B -0.1(9) . . . . ?
C2B C1B C20B C19B 171.5(5) . . . . ?
N4B C19B C20B C1B 16.6(7) . . . . ?
C18B C19B C20B C1B -173.6(4) . . . . ?
C3B C2B C21B C22B -49.8(5) . . . . ?
C1B C2B C21B C22B 60.7(6) . . . . ?
C23B C2B C21B C22B -170.5(4) . . . . ?
C3B C2B C23B C24B 57.5(6) . . . . ?
C1B C2B C23B C24B -53.2(6) . . . . ?
C21B C2B C23B C24B 179.4(5) . . . . ?
C4B N1B C1D C20D 179.8(6) . . . . ?
Zn1B N1B C1D C20D 3.2(8) . . . . ?
C4B N1B C1D C2D -6.4(5) . . . . ?
Zn1B N1B C1D C2D 177.1(3) . . . . ?
N1B C1D C2D C21D -114.8(5) . . . . ?
C20D C1D C2D C21D 59.5(8) . . . . ?
N1B C1D C2D C23D 117.5(5) . . . . ?
C20D C1D C2D C23D -68.2(8) . . . . ?
N1B C1D C2D C3B -1.2(6) . . . . ?
C20D C1D C2D C3B 173.1(5) . . . . ?
O1B C3B C2D C1D 174.1(4) . . . . ?
C4B C3B C2D C1D 7.5(4) . . . . ?
O1B C3B C2D C21D -67.4(5) . . . . ?
C4B C3B C2D C21D 125.9(3) . . . . ?
O1B C3B C2D C23D 52.5(6) . . . . ?
C4B C3B C2D C23D -114.2(5) . . . . ?
N4B C19B C20D C1D -4.9(9) . . . . ?
C18B C19B C20D C1D -173.0(5) . . . . ?
N1B C1D C20D C19B -4.5(11) . . . . ?
C2D C1D C20D C19B -177.7(5) . . . . ?
C1D C2D C21D C22D 57.5(7) . . . . ?
C23D C2D C21D C22D -173.4(6) . . . . ?
C3B C2D C21D C22D -54.4(6) . . . . ?
C1D C2D C23D C24D 74.3(9) . . . . ?
C21D C2D C23D C24D -54.1(9) . . . . ?
C3B C2D C23D C24D -170.8(6) . . . . ?
C9B C8B C25B C26B -54.3(3) . . . . ?
C7B C8B C25B C26B 59.3(3) . . . . ?
C27B C8B C25B C26B 179.4(2) . . . . ?
C9B C8B C27B C28B 51.0(3) . . . . ?
C7B C8B C27B C28B -59.4(3) . . . . ?
C25B C8B C27B C28B 179.2(2) . . . . ?
C14B C13B C29B C30B -53.5(3) . . . . ?
C12B C13B C29B C30B 58.2(3) . . . . ?
C31B C13B C29B C30B -179.4(2) . . . . ?
C14B C13B C31B C32B 54.8(3) . . . . ?
C12B C13B C31B C32B -56.9(3) . . . . ?
C29B C13B C31B C32B -179.7(2) . . . . ?
C19B C18B C17B C16B 3.6(3) . . . . ?
C35B C18B C17B C16B 176.4(2) . . . . ?
C19B C18B C17B C33B -174.2(3) . . . . ?
C35B C18B C17B C33B -1.3(5) . . . . ?
N4B C16B C17B C18B -4.5(3) . . . . ?
C15B C16B C17B C18B 177.0(2) . . . . ?
N4B C16B C17B C33B 173.4(2) . . . . ?
C15B C16B C17B C33B -5.1(4) . . . . ?
C18B C17B C33B C34B 101.6(3) . . . . ?
C16B C17B C33B C34B -75.8(3) . . . . ?
C19B C18B C17D C16B -14.4(13) . . . . ?
C35B C18B C17D C16B 171.3(4) . . . . ?
C19B C18B C17D C33D 166(2) . . . . ?
C35B C18B C17D C33D -9(3) . . . . ?
N4B C16B C17D C18B 14.9(14) . . . . ?
C15B C16B C17D C18B -175.3(6) . . . . ?
N4B C16B C17D C33D -165.1(13) . . . . ?
C15B C16B C17D C33D 5(2) . . . . ?
C18B C17D C33D C34D -106(2) . . . . ?
C16B C17D C33D C34D 74.1(19) . . . . ?
C17B C18B C35B C36B -91.5(3) . . . . ?
C17D C18B C35B C36B -106.5(11) . . . . ?
C19B C18B C35B C36B 80.2(3) . . . . ?
C41B N5B C37B C38B -1.2(5) . . . . ?
Zn1B N5B C37B C38B -170.7(3) . . . . ?
N5B C37B C38B C39B 0.7(6) . . . . ?
C37B C38B C39B C40B -0.2(5) . . . . ?
C38B C39B C40B C41B 0.4(5) . . . . ?
C37B N5B C41B C40B 1.4(4) . . . . ?
Zn1B N5B C41B C40B 171.1(2) . . . . ?
C39B C40B C41B N5B -1.0(5) . . . . ?

_refine_diff_density_max         1.330
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.077



