# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_rf2167_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334914'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 N6 O4 Zn2, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C43 H48 Cl2 N6 O13 Zn2'
_chemical_formula_weight         1058.51
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0862(6)
_cell_length_b                   22.2611(10)
_cell_length_c                   16.9693(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.972(2)
_cell_angle_gamma                90
_cell_volume                     4559.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.572
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.7279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            137562
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.013
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.94
_diffrn_source_power             0.047
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11834
_reflns_number_total             13270
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+4.5702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O11A \\sim O12A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(O11)=Sof(O12)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C1(H1A,H1B), C22(H22A,H22B), C28(H28A,H28B),
 C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C38(H38), C40(H40)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C)
4.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O3 O 0.16714(8) 0.53825(5) 0.34671(6) 0.01026(18) Uani 1 1 d . . . . .
C3 C 0.30372(14) 0.32010(7) 0.23075(11) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.3307 0.2956 0.1901 0.027 Uiso 1 1 calc R U . . .
N3 N 0.16933(10) 0.54277(6) 0.14662(7) 0.0132(2) Uani 1 1 d . . . . .
Zn2 Zn 0.26728(2) 0.61155(2) 0.36734(2) 0.00875(4) Uani 1 1 d . . . . .
Cl2 Cl -0.16697(3) 0.71954(2) -0.03676(2) 0.02006(8) Uani 1 1 d . U . . .
C2 C 0.29570(12) 0.38202(7) 0.22115(9) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.44710(8) 0.66414(5) 0.34325(7) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.25765(10) 0.41712(6) 0.27792(7) 0.0122(2) Uani 1 1 d . . . . .
O4 O 0.04199(8) 0.46610(5) 0.25687(6) 0.0152(2) Uani 1 1 d . . . . .
C4 C 0.27171(15) 0.29478(8) 0.30062(12) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.2769 0.2526 0.3084 0.033 Uiso 1 1 calc R U . . .
N4 N 0.14443(10) 0.65158(5) 0.44403(7) 0.0114(2) Uani 1 1 d . . . . .
N5 N 0.35445(10) 0.61046(6) 0.47475(7) 0.0120(2) Uani 1 1 d . . . . .
C5 C 0.23192(14) 0.33133(8) 0.35951(11) 0.0245(3) Uani 1 1 d . . . . .
H5 H 0.2096 0.3148 0.4078 0.029 Uiso 1 1 calc R U . . .
O5 O 0.28060(11) 0.90264(7) 0.31803(10) 0.0386(4) Uani 1 1 d . . . . .
N6 N 0.19641(10) 0.67456(5) 0.29259(7) 0.0126(2) Uani 1 1 d . . . . .
C6 C 0.22589(12) 0.39244(7) 0.34550(9) 0.0168(3) Uani 1 1 d . . . . .
H6 H 0.1984 0.4179 0.3849 0.020 Uiso 1 1 calc R U . . .
O6 O 0.40971(11) 0.86176(7) 0.41022(8) 0.0331(3) Uani 1 1 d . . . . .
O9 O -0.09227(13) 0.73878(7) 0.02703(8) 0.0391(4) Uani 1 1 d . U . . .
C9 C 0.19108(14) 0.56558(9) 0.01063(10) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.2341 0.5628 -0.0345 0.028 Uiso 1 1 calc R U . . .
O8 O 0.3861(2) 0.81897(11) 0.28592(10) 0.0770(8) Uani 1 1 d . . . . .
C8 C 0.22941(12) 0.54086(7) 0.08210(9) 0.0152(3) Uani 1 1 d . . . . .
O7 O 0.24792(16) 0.80968(8) 0.37725(11) 0.0539(5) Uani 1 1 d . . . . .
C7 C 0.34480(12) 0.51426(8) 0.09132(9) 0.0175(3) Uani 1 1 d . . . . .
H7A H 0.3592 0.4900 0.0441 0.021 Uiso 1 1 calc R U . . .
H7B H 0.3999 0.5472 0.0949 0.021 Uiso 1 1 calc R U . . .
C10 C 0.08907(15) 0.59429(9) 0.00609(10) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.0624 0.6126 -0.0418 0.033 Uiso 1 1 calc R U . . .
C11 C 0.02645(14) 0.59594(9) 0.07245(10) 0.0247(4) Uani 1 1 d . . . . .
H11 H -0.0442 0.6147 0.0706 0.030 Uiso 1 1 calc R U . . .
O10 O -0.10901(11) 0.68066(6) -0.08798(8) 0.0293(3) Uani 1 1 d . U . . .
C12 C 0.06915(12) 0.56965(7) 0.14117(9) 0.0179(3) Uani 1 1 d . . . . .
H12 H 0.0262 0.5705 0.1865 0.021 Uiso 1 1 calc R U . . .
O13 O 0.37767(13) 0.80291(9) 0.55678(10) 0.0471(4) Uani 1 1 d . . . . .
H13 H 0.3752(6) 0.8266(15) 0.5121(19) 0.071 Uiso 1 1 calc R U . . .
C13 C 0.47466(11) 0.47697(7) 0.19616(9) 0.0144(3) Uani 1 1 d . . . . .
H13A H 0.5237 0.4601 0.1568 0.017 Uiso 1 1 calc R U . . .
H13B H 0.4792 0.4502 0.2428 0.017 Uiso 1 1 calc R U . . .
C14 C 0.51776(11) 0.53791(7) 0.22064(9) 0.0132(3) Uani 1 1 d . . . . .
C15 C 0.46001(11) 0.57563(7) 0.27016(8) 0.0115(3) Uani 1 1 d . . . . .
C17 C 0.61781(12) 0.64454(7) 0.27646(10) 0.0179(3) Uani 1 1 d . . . . .
H17 H 0.6515 0.6803 0.2965 0.021 Uiso 1 1 calc R U . . .
C16 C 0.51095(11) 0.62964(7) 0.29627(9) 0.0131(3) Uani 1 1 d . . . . .
C19 C 0.62450(12) 0.55476(7) 0.19927(10) 0.0178(3) Uani 1 1 d . . . . .
H19 H 0.6627 0.5295 0.1646 0.021 Uiso 1 1 calc R U . . .
C18 C 0.67559(12) 0.60682(8) 0.22706(10) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.35852(10) 0.47629(6) 0.16193(7) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.35987(8) 0.56112(5) 0.29644(6) 0.01157(19) Uani 1 1 d . . . . .
Cl1 Cl 0.32924(3) 0.84775(2) 0.34633(2) 0.02242(8) Uani 1 1 d . . . . .
C1 C 0.32405(12) 0.41354(7) 0.14579(9) 0.0164(3) Uani 1 1 d . . . . .
H1A H 0.3848 0.3917 0.1212 0.020 Uiso 1 1 calc R U . . .
H1B H 0.2586 0.4132 0.1082 0.020 Uiso 1 1 calc R U . . .
Zn1 Zn 0.24026(2) 0.50639(2) 0.24976(2) 0.00882(4) Uani 1 1 d . . . . .
C20 C 0.79241(14) 0.62242(9) 0.20564(14) 0.0316(4) Uani 1 1 d . . . . .
H20A H 0.8330 0.5854 0.1950 0.047 Uiso 1 1 calc R U . . .
H20B H 0.8302 0.6440 0.2496 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7894 0.6479 0.1585 0.047 Uiso 1 1 calc R U . . .
C21 C 0.50123(14) 0.71113(8) 0.38854(11) 0.0237(3) Uani 1 1 d . . . . .
H21A H 0.5231 0.7433 0.3531 0.036 Uiso 1 1 calc R U . . .
H21B H 0.5672 0.6949 0.4171 0.036 Uiso 1 1 calc R U . . .
H21C H 0.4503 0.7273 0.4264 0.036 Uiso 1 1 calc R U . . .
C22 C 0.21300(12) 0.68288(7) 0.50547(9) 0.0153(3) Uani 1 1 d . . . . .
H22A H 0.1689 0.6894 0.5523 0.018 Uiso 1 1 calc R U . . .
H22B H 0.2348 0.7227 0.4854 0.018 Uiso 1 1 calc R U . . .
C23 C 0.31580(12) 0.64739(7) 0.52946(9) 0.0140(3) Uani 1 1 d . . . . .
C24 C 0.37186(14) 0.65542(8) 0.60245(9) 0.0199(3) Uani 1 1 d . . . . .
H24 H 0.3426 0.6810 0.6411 0.024 Uiso 1 1 calc R U . . .
C25 C 0.47096(15) 0.62548(8) 0.61769(10) 0.0227(3) Uani 1 1 d . . . . .
H25 H 0.5113 0.6308 0.6668 0.027 Uiso 1 1 calc R U . . .
C26 C 0.51123(13) 0.58751(7) 0.56071(10) 0.0197(3) Uani 1 1 d . . . . .
H26 H 0.5790 0.5665 0.5702 0.024 Uiso 1 1 calc R U . . .
C27 C 0.45052(12) 0.58105(7) 0.48991(9) 0.0149(3) Uani 1 1 d . . . . .
H27 H 0.4774 0.5551 0.4508 0.018 Uiso 1 1 calc R U . . .
C28 C 0.07053(12) 0.69349(7) 0.39863(9) 0.0148(3) Uani 1 1 d . . . . .
H28A H 0.0718 0.7330 0.4254 0.018 Uiso 1 1 calc R U . . .
H28B H -0.0063 0.6780 0.3980 0.018 Uiso 1 1 calc R U . . .
C29 C 0.10391(11) 0.70163(6) 0.31471(9) 0.0127(3) Uani 1 1 d . . . . .
C30 C 0.03878(13) 0.73671(7) 0.26252(10) 0.0197(3) Uani 1 1 d . . . . .
H30 H -0.0258 0.7561 0.2795 0.024 Uiso 1 1 calc R U . . .
C31 C 0.06979(15) 0.74282(8) 0.18569(11) 0.0246(3) Uani 1 1 d . . . . .
H31 H 0.0255 0.7655 0.1486 0.030 Uiso 1 1 calc R U . . .
C32 C 0.16656(15) 0.71532(8) 0.16323(10) 0.0238(3) Uani 1 1 d . . . . .
H32 H 0.1897 0.7193 0.1108 0.029 Uiso 1 1 calc R U . . .
C33 C 0.22810(13) 0.68231(7) 0.21827(9) 0.0179(3) Uani 1 1 d . . . . .
H33 H 0.2952 0.6644 0.2034 0.021 Uiso 1 1 calc R U . . .
C34 C 0.08263(12) 0.60211(7) 0.48077(8) 0.0126(3) Uani 1 1 d . . . . .
H34A H 0.0348 0.6195 0.5206 0.015 Uiso 1 1 calc R U . . .
H34B H 0.1364 0.5750 0.5088 0.015 Uiso 1 1 calc R U . . .
C35 C 0.01179(11) 0.56561(6) 0.42325(8) 0.0112(2) Uani 1 1 d . . . . .
C36 C 0.05842(10) 0.53428(6) 0.36147(8) 0.0094(2) Uani 1 1 d . . . . .
C37 C -0.01147(11) 0.49606(6) 0.31470(8) 0.0110(2) Uani 1 1 d . . . . .
C38 C -0.12371(11) 0.49038(7) 0.32741(9) 0.0139(3) Uani 1 1 d . . . . .
H38 H -0.1688 0.4643 0.2952 0.017 Uiso 1 1 calc R U . . .
C39 C -0.17012(11) 0.52316(7) 0.38768(9) 0.0144(3) Uani 1 1 d . . . . .
C40 C -0.10171(12) 0.56012(7) 0.43452(9) 0.0139(3) Uani 1 1 d . . . . .
H40 H -0.1329 0.5824 0.4756 0.017 Uiso 1 1 calc R U . . .
C41 C -0.29205(12) 0.51806(8) 0.40223(10) 0.0210(3) Uani 1 1 d . . . . .
H41A H -0.3299 0.5552 0.3853 0.032 Uiso 1 1 calc R U . . .
H41B H -0.3014 0.5117 0.4586 0.032 Uiso 1 1 calc R U . . .
H41C H -0.3239 0.4841 0.3722 0.032 Uiso 1 1 calc R U . . .
C42 C -0.01764(15) 0.42046(10) 0.21391(13) 0.0353(5) Uani 1 1 d . . . . .
H42A H -0.0800 0.4385 0.1833 0.053 Uiso 1 1 calc R U . . .
H42B H -0.0456 0.3909 0.2508 0.053 Uiso 1 1 calc R U . . .
H42C H 0.0317 0.4005 0.1781 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4866(2) 0.80256(12) 0.59125(15) 0.0431(5) Uani 1 1 d . . . . .
H43A H 0.5358 0.7816 0.5563 0.065 Uiso 1 1 calc R U . . .
H43B H 0.4873 0.7819 0.6422 0.065 Uiso 1 1 calc R U . . .
H43C H 0.5122 0.8440 0.5992 0.065 Uiso 1 1 calc R U . . .
O11 O -0.1994(5) 0.7728(2) -0.0835(5) 0.0368(10) Uani 0.76(3) 1 d . U P A 1
O12 O -0.2664(7) 0.6920(3) -0.0124(5) 0.0514(16) Uani 0.76(3) 1 d . U P A 1
O11A O -0.226(2) 0.7636(10) -0.0679(11) 0.037(3) Uani 0.24(3) 1 d . U P A 2
O12A O -0.2325(19) 0.6757(10) 0.0077(9) 0.045(3) Uani 0.24(3) 1 d . 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
O3 Zn2 2.0508(10) . ?
O3 Zn1 2.0350(10) . ?
O3 C36 1.3533(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(2) . ?
C3 C4 1.386(3) . ?
N3 C8 1.3455(19) . ?
N3 C12 1.3494(19) . ?
N3 Zn1 2.0732(12) . ?
Zn2 N4 2.2119(12) . ?
Zn2 N5 2.0577(12) . ?
Zn2 N6 2.0486(12) . ?
Zn2 O1 2.0248(10) . ?
Zn2 Zn1 3.0823(2) . ?
Cl2 O9 1.4383(14) . ?
Cl2 O10 1.4347(13) . ?
Cl2 O11 1.469(6) . ?
Cl2 O12 1.430(4) . ?
Cl2 O11A 1.309(16) . ?
Cl2 O12A 1.487(13) . ?
C2 N2 1.3403(19) . ?
C2 C1 1.513(2) . ?
O2 C16 1.3729(18) . ?
O2 C21 1.4356(19) . ?
N2 C6 1.3453(19) . ?
N2 Zn1 2.0520(13) . ?
O4 C37 1.3752(17) . ?
O4 C42 1.4244(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
N4 C22 1.4730(19) . ?
N4 C28 1.4800(18) . ?
N4 C34 1.4859(18) . ?
N5 C23 1.3419(19) . ?
N5 C27 1.3461(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
O5 Cl1 1.4283(14) . ?
N6 C29 1.3407(18) . ?
N6 C33 1.3481(19) . ?
C6 H6 0.9500 . ?
O6 Cl1 1.4522(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(2) . ?
C9 C10 1.387(2) . ?
O8 Cl1 1.4168(17) . ?
C8 C7 1.516(2) . ?
O7 Cl1 1.4189(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N1 1.4687(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(2) . ?
C12 H12 0.9500 . ?
O13 H13 0.92(3) . ?
O13 C43 1.412(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(2) . ?
C13 N1 1.4911(18) . ?
C14 C15 1.400(2) . ?
C14 C19 1.4089(19) . ?
C15 C16 1.412(2) . ?
C15 O1 1.3506(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.3913(19) . ?
C17 C18 1.399(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(2) . ?
C18 C20 1.516(2) . ?
N1 C1 1.479(2) . ?
N1 Zn1 2.2212(12) . ?
O1 Zn1 2.0206(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.510(2) . ?
C23 C24 1.392(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(2) . ?
C29 C30 1.393(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(2) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(2) . ?
C35 C36 1.4015(18) . ?
C35 C40 1.4002(19) . ?
C36 C37 1.4134(19) . ?
C37 C38 1.3904(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(2) . ?
C39 C40 1.387(2) . ?
C39 C41 1.511(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Zn1 O3 Zn2 97.94(4) . . ?
C36 O3 Zn2 126.19(9) . . ?
C36 O3 Zn1 126.40(9) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.85(16) . . ?
C8 N3 C12 118.58(13) . . ?
C8 N3 Zn1 117.24(10) . . ?
C12 N3 Zn1 124.15(10) . . ?
O3 Zn2 N4 90.73(4) . . ?
O3 Zn2 N5 114.35(4) . . ?
O3 Zn2 Zn1 40.84(3) . . ?
N4 Zn2 Zn1 129.42(3) . . ?
N5 Zn2 N4 79.17(5) . . ?
N5 Zn2 Zn1 126.63(4) . . ?
N6 Zn2 O3 102.41(4) . . ?
N6 Zn2 N4 79.43(5) . . ?
N6 Zn2 N5 137.31(5) . . ?
N6 Zn2 Zn1 95.30(4) . . ?
O1 Zn2 O3 78.28(4) . . ?
O1 Zn2 N4 168.96(4) . . ?
O1 Zn2 N5 104.26(5) . . ?
O1 Zn2 N6 103.76(5) . . ?
O1 Zn2 Zn1 40.32(3) . . ?
O9 Cl2 O11 107.8(2) . . ?
O9 Cl2 O12A 98.3(7) . . ?
O10 Cl2 O9 109.17(8) . . ?
O10 Cl2 O11 106.6(3) . . ?
O10 Cl2 O12A 101.6(9) . . ?
O12 Cl2 O9 114.5(4) . . ?
O12 Cl2 O10 111.1(2) . . ?
O12 Cl2 O11 107.3(3) . . ?
O11A Cl2 O9 113.0(9) . . ?
O11A Cl2 O10 118.7(8) . . ?
O11A Cl2 O12A 113.7(7) . . ?
C3 C2 C1 122.75(14) . . ?
N2 C2 C3 121.20(15) . . ?
N2 C2 C1 116.00(13) . . ?
C16 O2 C21 117.65(12) . . ?
C2 N2 C6 119.89(13) . . ?
C2 N2 Zn1 115.59(10) . . ?
C6 N2 Zn1 124.31(10) . . ?
C37 O4 C42 117.85(12) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.87(16) . . ?
C5 C4 H4 120.1 . . ?
C22 N4 Zn2 103.70(8) . . ?
C22 N4 C28 111.87(12) . . ?
C22 N4 C34 109.28(11) . . ?
C28 N4 Zn2 110.68(9) . . ?
C28 N4 C34 112.50(11) . . ?
C34 N4 Zn2 108.40(8) . . ?
C23 N5 Zn2 115.15(10) . . ?
C23 N5 C27 119.57(13) . . ?
C27 N5 Zn2 124.89(10) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.93(16) . . ?
C6 C5 H5 121.0 . . ?
C29 N6 Zn2 117.54(10) . . ?
C29 N6 C33 119.07(13) . . ?
C33 N6 Zn2 122.48(10) . . ?
N2 C6 C5 122.26(15) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.08(15) . . ?
N3 C8 C9 121.89(14) . . ?
N3 C8 C7 117.44(13) . . ?
C9 C8 C7 120.54(14) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C7 C8 111.92(12) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.14(15) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.55(15) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.73(15) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C43 O13 H13 109.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
N1 C13 C14 114.98(12) . . ?
C15 C14 C13 122.05(12) . . ?
C15 C14 C19 119.12(14) . . ?
C19 C14 C13 118.53(13) . . ?
C14 C15 C16 118.46(12) . . ?
O1 C15 C14 122.54(13) . . ?
O1 C15 C16 118.94(12) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.02(15) . . ?
C18 C17 H17 120.0 . . ?
O2 C16 C15 114.18(12) . . ?
O2 C16 C17 124.32(14) . . ?
C17 C16 C15 121.49(14) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.22(14) . . ?
C18 C19 H19 118.9 . . ?
C17 C18 C20 120.42(16) . . ?
C19 C18 C17 118.62(13) . . ?
C19 C18 C20 120.96(15) . . ?
C7 N1 C13 112.09(12) . . ?
C7 N1 C1 111.93(12) . . ?
C7 N1 Zn1 108.94(9) . . ?
C13 N1 Zn1 111.17(9) . . ?
C1 N1 C13 109.39(11) . . ?
C1 N1 Zn1 102.96(9) . . ?
C15 O1 Zn2 126.58(9) . . ?
C15 O1 Zn1 130.54(9) . . ?
Zn1 O1 Zn2 99.26(4) . . ?
O5 Cl1 O6 108.39(9) . . ?
O8 Cl1 O5 110.51(11) . . ?
O8 Cl1 O6 107.81(12) . . ?
O8 Cl1 O7 111.64(15) . . ?
O7 Cl1 O5 110.76(11) . . ?
O7 Cl1 O6 107.59(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 C2 110.80(12) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O3 Zn1 N3 111.62(4) . . ?
O3 Zn1 Zn2 41.22(3) . . ?
O3 Zn1 N2 101.12(5) . . ?
O3 Zn1 N1 165.71(4) . . ?
N3 Zn1 Zn2 105.96(4) . . ?
N3 Zn1 N1 78.68(5) . . ?
N2 Zn1 N3 127.43(5) . . ?
N2 Zn1 Zn2 125.35(4) . . ?
N2 Zn1 N1 78.61(5) . . ?
N1 Zn1 Zn2 127.82(3) . . ?
O1 Zn1 O3 78.74(4) . . ?
O1 Zn1 N3 110.57(5) . . ?
O1 Zn1 Zn2 40.42(3) . . ?
O1 Zn1 N2 115.47(5) . . ?
O1 Zn1 N1 88.43(4) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
N4 C22 C23 111.60(12) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N5 C23 C22 116.42(13) . . ?
N5 C23 C24 121.56(14) . . ?
C24 C23 C22 121.88(14) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.75(15) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.58(15) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.57(15) . . ?
C27 C26 H26 120.7 . . ?
N5 C27 C26 121.96(14) . . ?
N5 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
N4 C28 H28A 109.1 . . ?
N4 C28 H28B 109.1 . . ?
N4 C28 C29 112.50(12) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
N6 C29 C28 118.51(13) . . ?
N6 C29 C30 121.72(14) . . ?
C30 C29 C28 119.77(13) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.88(15) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.23(15) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.80(16) . . ?
C33 C32 H32 120.6 . . ?
N6 C33 C32 122.25(15) . . ?
N6 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N4 C34 H34A 108.7 . . ?
N4 C34 H34B 108.7 . . ?
N4 C34 C35 114.20(11) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C36 C35 C34 121.14(12) . . ?
C40 C35 C34 119.18(12) . . ?
C40 C35 C36 119.57(13) . . ?
O3 C36 C35 122.54(12) . . ?
O3 C36 C37 119.55(12) . . ?
C35 C36 C37 117.89(12) . . ?
O4 C37 C36 113.79(11) . . ?
O4 C37 C38 124.39(13) . . ?
C38 C37 C36 121.82(13) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.86(13) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C41 120.81(14) . . ?
C40 C39 C38 118.63(13) . . ?
C40 C39 C41 120.56(14) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 C35 122.18(13) . . ?
C39 C40 H40 118.9 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
O3 C36 C37 O4 -0.10(19) . . . . ?
O3 C36 C37 C38 -179.99(13) . . . . ?
C3 C2 N2 C6 -0.3(2) . . . . ?
C3 C2 N2 Zn1 -175.37(11) . . . . ?
C3 C2 C1 N1 -153.71(14) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
N3 C8 C7 N1 19.7(2) . . . . ?
Zn2 O3 C36 C35 -30.77(18) . . . . ?
Zn2 O3 C36 C37 150.95(10) . . . . ?
Zn2 N4 C22 C23 -38.47(13) . . . . ?
Zn2 N4 C28 C29 -4.62(15) . . . . ?
Zn2 N4 C34 C35 -65.99(13) . . . . ?
Zn2 N5 C23 C22 1.64(16) . . . . ?
Zn2 N5 C23 C24 -174.22(12) . . . . ?
Zn2 N5 C27 C26 172.65(11) . . . . ?
Zn2 N6 C29 C28 11.80(17) . . . . ?
Zn2 N6 C29 C30 -168.24(12) . . . . ?
Zn2 N6 C33 C32 166.32(13) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 N2 C6 C5 0.7(2) . . . . ?
N2 C2 C1 N1 28.90(17) . . . . ?
O4 C37 C38 C39 -179.67(14) . . . . ?
C4 C3 C2 N2 -0.1(2) . . . . ?
C4 C3 C2 C1 -177.38(15) . . . . ?
C4 C5 C6 N2 -0.5(2) . . . . ?
N4 C22 C23 N5 27.28(18) . . . . ?
N4 C22 C23 C24 -156.88(14) . . . . ?
N4 C28 C29 N6 -4.09(19) . . . . ?
N4 C28 C29 C30 175.95(13) . . . . ?
N4 C34 C35 C36 60.25(18) . . . . ?
N4 C34 C35 C40 -123.49(14) . . . . ?
N5 C23 C24 C25 1.5(2) . . . . ?
N6 C29 C30 C31 1.0(2) . . . . ?
C9 C8 C7 N1 -164.22(15) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C8 N3 C12 C11 -0.9(2) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C8 C7 N1 C13 -149.20(13) . . . . ?
C8 C7 N1 C1 87.44(15) . . . . ?
C8 C7 N1 Zn1 -25.74(15) . . . . ?
C7 N1 C1 C2 -157.76(12) . . . . ?
C10 C9 C8 N3 1.5(3) . . . . ?
C10 C9 C8 C7 -174.33(17) . . . . ?
C10 C11 C12 N3 0.4(3) . . . . ?
C12 N3 C8 C9 -0.1(2) . . . . ?
C12 N3 C8 C7 175.89(14) . . . . ?
C13 C14 C15 C16 174.16(13) . . . . ?
C13 C14 C15 O1 -3.0(2) . . . . ?
C13 C14 C19 C18 -172.28(14) . . . . ?
C13 N1 C1 C2 77.38(14) . . . . ?
C14 C13 N1 C7 59.23(16) . . . . ?
C14 C13 N1 C1 -176.00(12) . . . . ?
C14 C13 N1 Zn1 -62.97(14) . . . . ?
C14 C15 C16 O2 178.79(13) . . . . ?
C14 C15 C16 C17 -2.6(2) . . . . ?
C14 C15 O1 Zn2 -179.54(10) . . . . ?
C14 C15 O1 Zn1 -25.6(2) . . . . ?
C14 C19 C18 C17 -1.6(2) . . . . ?
C14 C19 C18 C20 177.47(16) . . . . ?
C15 C14 C19 C18 1.5(2) . . . . ?
C16 C15 O1 Zn2 3.36(18) . . . . ?
C16 C15 O1 Zn1 157.32(10) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C16 C17 C18 C20 -179.53(16) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C19 C14 C15 O1 -176.55(13) . . . . ?
C18 C17 C16 O2 -178.97(14) . . . . ?
C18 C17 C16 C15 2.6(2) . . . . ?
N1 C13 C14 C15 52.01(19) . . . . ?
N1 C13 C14 C19 -134.36(14) . . . . ?
O1 C15 C16 O2 -3.99(19) . . . . ?
O1 C15 C16 C17 174.61(13) . . . . ?
C1 C2 N2 C6 177.09(13) . . . . ?
C1 C2 N2 Zn1 2.06(16) . . . . ?
Zn1 O3 C36 C35 -169.54(10) . . . . ?
Zn1 O3 C36 C37 12.18(18) . . . . ?
Zn1 N3 C8 C9 -178.02(13) . . . . ?
Zn1 N3 C8 C7 -2.03(19) . . . . ?
Zn1 N3 C12 C11 176.88(14) . . . . ?
Zn1 N2 C6 C5 175.24(12) . . . . ?
Zn1 N1 C1 C2 -40.91(12) . . . . ?
C21 O2 C16 C15 164.28(14) . . . . ?
C21 O2 C16 C17 -14.3(2) . . . . ?
C22 N4 C28 C29 110.48(14) . . . . ?
C22 N4 C34 C35 -178.37(12) . . . . ?
C22 C23 C24 C25 -174.14(15) . . . . ?
C23 N5 C27 C26 0.2(2) . . . . ?
C23 C24 C25 C26 -1.1(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 C26 C27 N5 0.2(2) . . . . ?
C27 N5 C23 C22 174.80(13) . . . . ?
C27 N5 C23 C24 -1.1(2) . . . . ?
C28 N4 C22 C23 -157.77(12) . . . . ?
C28 N4 C34 C35 56.73(16) . . . . ?
C28 C29 C30 C31 -178.99(15) . . . . ?
C29 N6 C33 C32 -2.5(2) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 N6 1.6(3) . . . . ?
C33 N6 C29 C28 -178.86(13) . . . . ?
C33 N6 C29 C30 1.1(2) . . . . ?
C34 N4 C22 C23 76.97(14) . . . . ?
C34 N4 C28 C29 -126.06(13) . . . . ?
C34 C35 C36 O3 -4.7(2) . . . . ?
C34 C35 C36 C37 173.64(13) . . . . ?
C34 C35 C40 C39 -174.52(14) . . . . ?
C35 C36 C37 O4 -178.46(12) . . . . ?
C35 C36 C37 C38 1.7(2) . . . . ?
C36 C35 C40 C39 1.8(2) . . . . ?
C36 C37 C38 C39 0.2(2) . . . . ?
C37 C38 C39 C40 -1.1(2) . . . . ?
C37 C38 C39 C41 179.55(14) . . . . ?
C38 C39 C40 C35 0.1(2) . . . . ?
C40 C35 C36 O3 179.09(13) . . . . ?
C40 C35 C36 C37 -2.6(2) . . . . ?
C41 C39 C40 C35 179.46(14) . . . . ?
C42 O4 C37 C36 171.50(16) . . . . ?
C42 O4 C37 C38 -8.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AT1153a_a
_database_code_depnum_ccdc_archive 'CCDC 2334915'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;

_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_publcif_datablock.id            {833a6b23-0c2b-48ea-9b25-68f2b31fff0d}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 Cl2 N6 O4 Zn2, 2(Cl O4)'
_chemical_formula_sum            'C40 H38 Cl4 N6 O12 Zn2'
_chemical_formula_weight         1067.30

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3641(4)
_cell_length_b                   10.1099(4)
_cell_length_c                   18.5183(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.332(2)
_cell_angle_gamma                90
_cell_volume                     2127.53(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.22
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.450
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3719
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60133
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4175
_reflns_number_gt                3399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+2.1100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4175
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_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 0.63494(2) 0.51341(3) 0.50755(2) 0.01328(10) Uani 1 1 d . . . . .
Cl1 Cl 0.42646(6) 1.13340(6) 0.66387(3) 0.01905(16) Uani 1 1 d . . . . .
Cl2 Cl 1.03776(6) 1.02206(7) 0.31988(4) 0.02636(18) Uani 1 1 d . . . . .
O1 O 0.48956(15) 0.62919(18) 0.50985(9) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.27527(16) 0.70836(19) 0.54120(11) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.9460(2) 0.9803(2) 0.36773(16) 0.0481(7) Uani 1 1 d . . . . .
O4 O 1.1484(2) 1.0192(2) 0.35764(13) 0.0361(6) Uani 1 1 d . . . . .
O5 O 1.01293(19) 1.1548(2) 0.29553(14) 0.0378(6) Uani 1 1 d . . . . .
O6 O 1.0420(2) 0.9331(2) 0.25956(13) 0.0388(6) Uani 1 1 d . . . . .
N1 N 0.70743(19) 0.4467(2) 0.60317(12) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.74669(18) 0.6837(2) 0.53903(11) 0.0146(5) Uani 1 1 d . . . . .
N3 N 0.71745(19) 0.5574(2) 0.41157(12) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.6910(2) 0.8116(3) 0.51988(14) 0.0157(5) Uani 1 1 d . . . . .
H1A H 0.682121 0.816159 0.466721 0.019 Uiso 1 1 calc R U . . .
H1B H 0.744407 0.884134 0.534803 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5725(2) 0.8342(2) 0.55368(13) 0.0138(5) Uani 1 1 d . . . . .
C3 C 0.5554(2) 0.9521(3) 0.59183(14) 0.0152(5) Uani 1 1 d . . . . .
H3 H 0.620519 1.007876 0.602365 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4444(2) 0.9875(2) 0.61414(14) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.3467(2) 0.9108(3) 0.59777(14) 0.0163(6) Uani 1 1 d . . . . .
H5 H 0.269904 0.938652 0.610823 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3644(2) 0.7921(3) 0.56177(14) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.4776(2) 0.7483(3) 0.54167(13) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.6993(2) 0.3212(3) 0.62601(15) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.648409 0.262356 0.600847 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1590(3) 0.7404(4) 0.5641(3) 0.0599(13) Uani 1 1 d . . . . .
H8A H 0.133774 0.822984 0.540989 0.090 Uiso 1 1 calc R U . . .
H8B H 0.158285 0.751276 0.616637 0.090 Uiso 1 1 calc R U . . .
H8C H 0.105137 0.668946 0.550234 0.090 Uiso 1 1 calc R U . . .
C10 C 0.7619(2) 0.2744(3) 0.68462(15) 0.0220(6) Uani 1 1 d . . . . .
H10 H 0.753257 0.185451 0.700209 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8377(2) 0.3598(3) 0.72027(15) 0.0210(6) Uani 1 1 d . . . . .
H11 H 0.883816 0.329175 0.759821 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8457(2) 0.4900(3) 0.69784(14) 0.0188(6) Uani 1 1 d . . . . .
H12 H 0.896682 0.550193 0.721914 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7780(2) 0.5307(3) 0.63980(14) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.7746(2) 0.6733(3) 0.61641(14) 0.0191(6) Uani 1 1 d . . . . .
H14A H 0.714496 0.721295 0.644634 0.023 Uiso 1 1 calc R U . . .
H14B H 0.851970 0.714952 0.626140 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8521(2) 0.6647(3) 0.49393(15) 0.0193(6) Uani 1 1 d . . . . .
H15A H 0.900786 0.592088 0.514010 0.023 Uiso 1 1 calc R U . . .
H15B H 0.899995 0.746474 0.494093 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8156(2) 0.6316(3) 0.41785(15) 0.0174(6) Uani 1 1 d . . . . .
C17 C 0.8782(2) 0.6725(3) 0.35779(16) 0.0239(6) Uani 1 1 d . . . . .
H17 H 0.946786 0.725425 0.363114 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8390(3) 0.6352(3) 0.29023(16) 0.0291(7) Uani 1 1 d . . . . .
H18 H 0.880622 0.661829 0.248342 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7386(3) 0.5585(3) 0.28387(16) 0.0277(7) Uani 1 1 d . . . . .
H19 H 0.710917 0.530948 0.237756 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6793(2) 0.5226(3) 0.34583(15) 0.0206(6) Uani 1 1 d . . . . .
H20 H 0.609307 0.471769 0.341575 0.025 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
Zn1 O1 2.0255(18) . ?
Zn1 O1 2.0441(18) 3_666 ?
Zn1 N1 2.062(2) . ?
Zn1 N3 2.063(2) . ?
Zn1 N2 2.215(2) . ?
Zn1 Zn1 3.0901(6) 3_666 ?
Cl1 C4 1.752(3) . ?
Cl2 O4 1.435(2) . ?
Cl2 O6 1.435(2) . ?
Cl2 O3 1.436(3) . ?
Cl2 O5 1.443(2) . ?
O1 C7 1.348(3) . ?
O2 C6 1.372(3) . ?
O2 C8 1.427(4) . ?
N1 C9 1.341(3) . ?
N1 C13 1.348(4) . ?
N2 C14 1.470(3) . ?
N2 C1 1.482(3) . ?
N2 C15 1.477(3) . ?
N3 C20 1.337(4) . ?
N3 C16 1.349(3) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.400(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.387(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 H20 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
O1 Zn1 O1 81.20(8) . 3_666 ?
O1 Zn1 N1 119.52(8) . . ?
O1 Zn1 N1 100.23(8) 3_666 . ?
O1 Zn1 N3 105.56(8) . . ?
O1 Zn1 N3 109.51(8) 3_666 . ?
N1 Zn1 N3 128.99(9) . . ?
O1 Zn1 N2 90.68(7) . . ?
O1 Zn1 N2 169.97(7) 3_666 . ?
N1 Zn1 N2 78.60(8) . . ?
N3 Zn1 N2 78.25(8) . . ?
O1 Zn1 Zn1 40.82(5) . 3_666 ?
O1 Zn1 Zn1 40.37(5) 3_666 3_666 ?
N1 Zn1 Zn1 116.13(6) . 3_666 ?
N3 Zn1 Zn1 113.38(6) . 3_666 ?
N2 Zn1 Zn1 131.24(6) . 3_666 ?
O4 Cl2 O6 109.50(14) . . ?
O4 Cl2 O3 109.30(17) . . ?
O6 Cl2 O3 108.89(16) . . ?
O4 Cl2 O5 109.87(13) . . ?
O6 Cl2 O5 110.30(15) . . ?
O3 Cl2 O5 108.96(14) . . ?
C7 O1 Zn1 127.58(16) . . ?
C7 O1 Zn1 128.87(15) . 3_666 ?
Zn1 O1 Zn1 98.80(8) . 3_666 ?
C6 O2 C8 117.4(2) . . ?
C9 N1 C13 118.6(2) . . ?
C9 N1 Zn1 123.52(19) . . ?
C13 N1 Zn1 117.37(18) . . ?
C14 N2 C1 112.7(2) . . ?
C14 N2 C15 111.8(2) . . ?
C1 N2 C15 108.9(2) . . ?
C14 N2 Zn1 108.76(16) . . ?
C1 N2 Zn1 111.84(15) . . ?
C15 N2 Zn1 102.46(15) . . ?
C20 N3 C16 119.2(2) . . ?
C20 N3 Zn1 125.53(18) . . ?
C16 N3 Zn1 115.19(18) . . ?
N2 C1 C2 114.5(2) . . ?
N2 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N2 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 117.8(2) . . ?
C7 C2 C1 121.9(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 Cl1 119.1(2) . . ?
C5 C4 Cl1 119.4(2) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
O2 C6 C5 123.9(2) . . ?
O2 C6 C7 113.9(2) . . ?
C5 C6 C7 122.2(2) . . ?
O1 C7 C2 122.9(2) . . ?
O1 C7 C6 119.3(2) . . ?
C2 C7 C6 117.7(2) . . ?
N1 C9 C10 122.5(3) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 122.1(2) . . ?
N1 C13 C14 116.4(2) . . ?
C12 C13 C14 121.5(2) . . ?
N2 C14 C13 110.7(2) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N2 C15 C16 109.8(2) . . ?
N2 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C16 C17 121.6(3) . . ?
N3 C16 C15 115.3(2) . . ?
C17 C16 C15 123.0(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N3 C20 C19 122.0(3) . . ?
N3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?

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
C14 N2 C1 C2 -64.2(3) . . . . ?
C15 N2 C1 C2 171.2(2) . . . . ?
Zn1 N2 C1 C2 58.6(2) . . . . ?
N2 C1 C2 C3 127.4(2) . . . . ?
N2 C1 C2 C7 -59.2(3) . . . . ?
C7 C2 C3 C4 -3.6(4) . . . . ?
C1 C2 C3 C4 169.9(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C4 Cl1 178.31(19) . . . . ?
C3 C4 C5 C6 3.9(4) . . . . ?
Cl1 C4 C5 C6 -176.5(2) . . . . ?
C8 O2 C6 C5 -5.7(4) . . . . ?
C8 O2 C6 C7 175.5(3) . . . . ?
C4 C5 C6 O2 -178.7(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
Zn1 O1 C7 C2 26.2(3) . . . . ?
Zn1 O1 C7 C2 176.41(18) 3_666 . . . ?
Zn1 O1 C7 C6 -156.23(18) . . . . ?
Zn1 O1 C7 C6 -6.0(3) 3_666 . . . ?
C3 C2 C7 O1 -175.2(2) . . . . ?
C1 C2 C7 O1 11.5(4) . . . . ?
C3 C2 C7 C6 7.1(4) . . . . ?
C1 C2 C7 C6 -166.1(2) . . . . ?
O2 C6 C7 O1 -4.3(3) . . . . ?
C5 C6 C7 O1 176.9(2) . . . . ?
O2 C6 C7 C2 173.4(2) . . . . ?
C5 C6 C7 C2 -5.4(4) . . . . ?
C13 N1 C9 C10 -1.2(4) . . . . ?
Zn1 N1 C9 C10 170.6(2) . . . . ?
N1 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C9 N1 C13 C12 2.9(4) . . . . ?
Zn1 N1 C13 C12 -169.45(19) . . . . ?
C9 N1 C13 C14 -174.1(2) . . . . ?
Zn1 N1 C13 C14 13.5(3) . . . . ?
C11 C12 C13 N1 -2.0(4) . . . . ?
C11 C12 C13 C14 174.8(2) . . . . ?
C1 N2 C14 C13 154.4(2) . . . . ?
C15 N2 C14 C13 -82.6(3) . . . . ?
Zn1 N2 C14 C13 29.8(2) . . . . ?
N1 C13 C14 N2 -29.8(3) . . . . ?
C12 C13 C14 N2 153.2(2) . . . . ?
C14 N2 C15 C16 161.5(2) . . . . ?
C1 N2 C15 C16 -73.4(3) . . . . ?
Zn1 N2 C15 C16 45.2(2) . . . . ?
C20 N3 C16 C17 -0.1(4) . . . . ?
Zn1 N3 C16 C17 -177.8(2) . . . . ?
C20 N3 C16 C15 -179.5(2) . . . . ?
Zn1 N3 C16 C15 2.8(3) . . . . ?
N2 C15 C16 N3 -34.9(3) . . . . ?
N2 C15 C16 C17 145.7(3) . . . . ?
N3 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C16 N3 C20 C19 1.1(4) . . . . ?
Zn1 N3 C20 C19 178.6(2) . . . . ?
C18 C19 C20 N3 -1.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A Cl1 0.99 2.76 3.690(3) 157.5 3_676 yes
C1 H1B O4 0.99 2.53 3.369(3) 143.0 3_776 yes
C5 H5 O3 0.95 2.62 3.565(4) 174.0 3_676 yes
C10 H10 O4 0.95 2.59 3.236(4) 125.9 3_766 yes
C14 H14B O5 0.99 2.48 3.385(4) 151.3 3_776 yes
C17 H17 O3 0.95 2.58 3.210(4) 124.3 . yes
C20 H20 O6 0.95 2.56 3.301(4) 134.4 2_645 yes

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.087




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1267_a
_database_code_depnum_ccdc_archive 'CCDC 2334916'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;

_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_AT1267_a            
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check
RESPONSE: no matching donor atom
;
# Added during the CSD deposition process: Friday 23 February 2024 02:04 PM
# end Validation Reply Form

_publcif_datablock.id            {9722c757-379c-4e94-9131-12e900aa6691}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 N2 O3 Zn, C H4 O '
_chemical_formula_sum            'C29 H48 N2 O4 Zn'
_chemical_formula_weight         554.06

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4367(5)
_cell_length_b                   17.5316(6)
_cell_length_c                   12.1732(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.380(2)
_cell_angle_gamma                90
_cell_volume                     2854.97(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.15
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.896
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50903
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4990
_reflns_number_gt                4184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+3.7295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4990
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.76051(2) 0.60834(2) 0.42621(2) 0.01491(10) Uani 1 1 d . . . . .
O1 O 0.90176(12) 0.62899(10) 0.44912(14) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.66750(12) 0.62904(10) 0.29372(14) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.71137(14) 0.71892(11) 0.47405(16) 0.0269(4) Uani 1 1 d . . . . .
H3A H 0.748593 0.734294 0.532248 0.040 Uiso 1 1 d R U . . .
H3B H 0.671623 0.742071 0.417820 0.101(18) Uiso 1 1 d R . . . .
O4 O 0.76741(17) 0.80992(13) 0.63355(18) 0.0384(5) Uani 1 1 d . . . . .
H4 H 0.738168 0.830762 0.683705 0.058 Uiso 1 1 calc R U . . .
N1 N 0.70846(16) 0.55870(12) 0.56807(17) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.77984(15) 0.49126(12) 0.37531(17) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.88875(18) 0.47346(14) 0.3899(2) 0.0178(5) Uani 1 1 d . . . . .
H1A H 0.899467 0.421808 0.360267 0.021 Uiso 1 1 calc R U . . .
H1B H 0.911058 0.472696 0.469704 0.021 Uiso 1 1 calc R U . . .
C2 C 0.95222(18) 0.52947(14) 0.3336(2) 0.0160(5) Uani 1 1 d . . . . .
C3 C 1.00556(18) 0.50606(15) 0.2465(2) 0.0189(6) Uani 1 1 d . . . . .
H3 H 0.997812 0.455276 0.219853 0.023 Uiso 1 1 calc R U . . .
C4 C 1.06924(18) 0.55481(15) 0.1981(2) 0.0191(6) Uani 1 1 d . . . . .
C5 C 1.08156(18) 0.62815(15) 0.2429(2) 0.0175(5) Uani 1 1 d . . . . .
H5 H 1.128237 0.661292 0.213336 0.021 Uiso 1 1 calc R U . . .
C6 C 1.02922(18) 0.65510(14) 0.3281(2) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.95920(17) 0.60550(14) 0.3721(2) 0.0147(5) Uani 1 1 d . . . . .
C8 C 1.1229(2) 0.53080(17) 0.1002(2) 0.0248(6) Uani 1 1 d . . . . .
H8A H 1.130345 0.475200 0.100270 0.037 Uiso 1 1 calc R U . . .
H8B H 1.189028 0.554738 0.104788 0.037 Uiso 1 1 calc R U . . .
H8C H 1.084013 0.546886 0.031979 0.037 Uiso 1 1 calc R U . . .
C9 C 1.04207(18) 0.73750(14) 0.3701(2) 0.0168(5) Uani 1 1 d . . . . .
C10 C 1.0651(2) 0.73943(15) 0.4958(2) 0.0213(6) Uani 1 1 d . . . . .
H10A H 1.129659 0.714819 0.516133 0.032 Uiso 1 1 calc R U . . .
H10B H 1.012528 0.712195 0.530469 0.032 Uiso 1 1 calc R U . . .
H10C H 1.067717 0.792508 0.521152 0.032 Uiso 1 1 calc R U . . .
C11 C 1.1279(2) 0.77901(16) 0.3209(2) 0.0243(6) Uani 1 1 d . . . . .
H11A H 1.190291 0.750813 0.338705 0.036 Uiso 1 1 calc R U . . .
H11B H 1.134645 0.830548 0.351825 0.036 Uiso 1 1 calc R U . . .
H11C H 1.113626 0.782211 0.240549 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9450(2) 0.78191(15) 0.3362(2) 0.0226(6) Uani 1 1 d . . . . .
H12A H 0.888797 0.756848 0.367267 0.034 Uiso 1 1 calc R U . . .
H12B H 0.932922 0.782866 0.255526 0.034 Uiso 1 1 calc R U . . .
H12C H 0.951583 0.834260 0.364152 0.034 Uiso 1 1 calc R U . . .
C13 C 0.74149(19) 0.47867(15) 0.2588(2) 0.0183(6) Uani 1 1 d . . . . .
H13A H 0.747966 0.423786 0.241703 0.022 Uiso 1 1 calc R U . . .
H13B H 0.784275 0.507217 0.211158 0.022 Uiso 1 1 calc R U . . .
C14 C 0.63445(18) 0.50218(15) 0.2295(2) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.56903(19) 0.44913(15) 0.1759(2) 0.0175(5) Uani 1 1 d . . . . .
H15 H 0.591563 0.398476 0.165803 0.021 Uiso 1 1 calc R U . . .
C16 C 0.47255(19) 0.46861(15) 0.1375(2) 0.0185(6) Uani 1 1 d . . . . .
C17 C 0.44162(18) 0.54304(15) 0.1556(2) 0.0188(6) Uani 1 1 d . . . . .
H17 H 0.375190 0.556847 0.129572 0.023 Uiso 1 1 calc R U . . .
C18 C 0.50256(19) 0.59848(15) 0.2096(2) 0.0173(5) Uani 1 1 d . . . . .
C19 C 0.60266(18) 0.57734(14) 0.2467(2) 0.0141(5) Uani 1 1 d . . . . .
C20 C 0.46218(18) 0.67924(15) 0.2275(2) 0.0186(6) Uani 1 1 d . . . . .
C21 C 0.5262(2) 0.74070(16) 0.1776(2) 0.0243(6) Uani 1 1 d . . . . .
H21A H 0.593235 0.741061 0.216999 0.036 Uiso 1 1 calc R U . . .
H21B H 0.494975 0.790770 0.184520 0.036 Uiso 1 1 calc R U . . .
H21C H 0.531184 0.729409 0.099441 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4600(2) 0.69409(16) 0.3517(2) 0.0225(6) Uani 1 1 d . . . . .
H22A H 0.413116 0.658690 0.381900 0.034 Uiso 1 1 calc R U . . .
H22B H 0.438518 0.746664 0.363296 0.034 Uiso 1 1 calc R U . . .
H22C H 0.527037 0.686376 0.389229 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3552(2) 0.68968(17) 0.1737(3) 0.0288(7) Uani 1 1 d . . . . .
H23A H 0.353073 0.678106 0.094771 0.043 Uiso 1 1 calc R U . . .
H23B H 0.333873 0.742507 0.183530 0.043 Uiso 1 1 calc R U . . .
H23C H 0.310175 0.655081 0.208487 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4038(2) 0.41216(16) 0.0748(2) 0.0235(6) Uani 1 1 d . . . . .
H24A H 0.408157 0.418484 -0.004566 0.035 Uiso 1 1 calc R U . . .
H24B H 0.334871 0.421211 0.091682 0.035 Uiso 1 1 calc R U . . .
H24C H 0.423729 0.360162 0.096720 0.035 Uiso 1 1 calc R U . . .
C25 C 0.72558(19) 0.44458(14) 0.4514(2) 0.0189(6) Uani 1 1 d . . . . .
H25A H 0.751042 0.391567 0.452199 0.023 Uiso 1 1 calc R U . . .
H25B H 0.653537 0.443466 0.425401 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7396(2) 0.47767(15) 0.5674(2) 0.0203(6) Uani 1 1 d . . . . .
H26A H 0.699503 0.447905 0.616487 0.024 Uiso 1 1 calc R U . . .
H26B H 0.810758 0.473530 0.596225 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7538(2) 0.59582(16) 0.6693(2) 0.0254(6) Uani 1 1 d . . . . .
H27A H 0.826715 0.595428 0.669529 0.038 Uiso 1 1 calc R U . . .
H27B H 0.734561 0.568084 0.733993 0.038 Uiso 1 1 calc R U . . .
H27C H 0.730144 0.648621 0.671842 0.038 Uiso 1 1 calc R U . . .
C28 C 0.59815(19) 0.56532(17) 0.5632(2) 0.0238(6) Uani 1 1 d . . . . .
H28A H 0.579423 0.619250 0.566195 0.036 Uiso 1 1 calc R U . . .
H28B H 0.574066 0.538276 0.626042 0.036 Uiso 1 1 calc R U . . .
H28C H 0.568051 0.542798 0.494284 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8365(2) 0.8584(2) 0.5991(3) 0.0447(9) Uani 1 1 d . . . . .
H29A H 0.872891 0.833154 0.543192 0.067 Uiso 1 1 calc R U . . .
H29B H 0.883462 0.873103 0.661919 0.067 Uiso 1 1 calc R U . . .
H29C H 0.803003 0.904016 0.567089 0.067 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
Zn1 O1 1.9266(16) . ?
Zn1 O2 1.9791(16) . ?
Zn1 N1 2.111(2) . ?
Zn1 O3 2.1461(19) . ?
Zn1 N2 2.167(2) . ?
O1 C7 1.334(3) . ?
O2 C19 1.347(3) . ?
O3 H3A 0.8707 . ?
O3 H3B 0.9220 . ?
O4 C29 1.354(4) . ?
O4 H4 0.8400 . ?
N1 C27 1.474(3) . ?
N1 C26 1.481(3) . ?
N1 C28 1.482(3) . ?
N2 C25 1.478(3) . ?
N2 C13 1.479(3) . ?
N2 C1 1.491(3) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.396(4) . ?
C2 C7 1.413(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(3) . ?
C6 C9 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.532(4) . ?
C9 C10 1.533(4) . ?
C9 C12 1.542(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.506(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.398(4) . ?
C14 C19 1.407(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C24 1.511(4) . ?
C17 C18 1.396(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.427(3) . ?
C18 C20 1.539(4) . ?
C20 C23 1.534(4) . ?
C20 C22 1.538(4) . ?
C20 C21 1.539(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Zn1 O2 128.44(7) . . ?
O1 Zn1 N1 110.89(8) . . ?
O2 Zn1 N1 120.66(8) . . ?
O1 Zn1 O3 96.60(7) . . ?
O2 Zn1 O3 82.45(7) . . ?
N1 Zn1 O3 90.94(8) . . ?
O1 Zn1 N2 94.39(7) . . ?
O2 Zn1 N2 91.39(7) . . ?
N1 Zn1 N2 84.33(8) . . ?
O3 Zn1 N2 168.98(8) . . ?
C7 O1 Zn1 117.85(14) . . ?
C19 O2 Zn1 123.83(15) . . ?
Zn1 O3 H3A 109.4 . . ?
Zn1 O3 H3B 111.6 . . ?
H3A O3 H3B 135.8 . . ?
C29 O4 H4 109.5 . . ?
C27 N1 C26 109.5(2) . . ?
C27 N1 C28 109.4(2) . . ?
C26 N1 C28 110.9(2) . . ?
C27 N1 Zn1 111.08(17) . . ?
C26 N1 Zn1 105.99(15) . . ?
C28 N1 Zn1 110.00(16) . . ?
C25 N2 C13 111.71(19) . . ?
C25 N2 C1 110.25(19) . . ?
C13 N2 C1 109.42(19) . . ?
C25 N2 Zn1 105.42(15) . . ?
C13 N2 Zn1 112.03(15) . . ?
C1 N2 Zn1 107.88(15) . . ?
N2 C1 C2 113.6(2) . . ?
N2 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 119.1(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 C8 121.7(2) . . ?
C5 C4 C8 121.0(2) . . ?
C6 C5 C4 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 118.2(2) . . ?
C5 C6 C9 121.3(2) . . ?
C7 C6 C9 120.5(2) . . ?
O1 C7 C2 120.0(2) . . ?
O1 C7 C6 121.5(2) . . ?
C2 C7 C6 118.5(2) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 106.9(2) . . ?
C11 C9 C6 112.4(2) . . ?
C10 C9 C6 111.0(2) . . ?
C11 C9 C12 107.7(2) . . ?
C10 C9 C12 110.0(2) . . ?
C6 C9 C12 108.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 115.2(2) . . ?
N2 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 120.4(2) . . ?
C15 C14 C13 118.2(2) . . ?
C19 C14 C13 121.2(2) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 C24 121.3(2) . . ?
C17 C16 C24 121.1(2) . . ?
C16 C17 C18 123.8(2) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 117.5(2) . . ?
C17 C18 C20 120.6(2) . . ?
C19 C18 C20 121.9(2) . . ?
O2 C19 C14 120.0(2) . . ?
O2 C19 C18 120.8(2) . . ?
C14 C19 C18 119.1(2) . . ?
C23 C20 C22 107.2(2) . . ?
C23 C20 C21 106.5(2) . . ?
C22 C20 C21 109.4(2) . . ?
C23 C20 C18 112.2(2) . . ?
C22 C20 C18 109.5(2) . . ?
C21 C20 C18 111.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 110.2(2) . . ?
N2 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N2 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N1 C26 C25 111.1(2) . . ?
N1 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C25 N2 C1 C2 -167.8(2) . . . . ?
C13 N2 C1 C2 68.9(3) . . . . ?
Zn1 N2 C1 C2 -53.2(2) . . . . ?
N2 C1 C2 C3 -115.2(3) . . . . ?
N2 C1 C2 C7 66.5(3) . . . . ?
C7 C2 C3 C4 2.5(4) . . . . ?
C1 C2 C3 C4 -175.8(2) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C2 C3 C4 C8 -176.8(2) . . . . ?
C3 C4 C5 C6 -3.8(4) . . . . ?
C8 C4 C5 C6 175.6(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C6 C9 -177.0(2) . . . . ?
Zn1 O1 C7 C2 -50.0(3) . . . . ?
Zn1 O1 C7 C6 130.93(19) . . . . ?
C3 C2 C7 O1 174.5(2) . . . . ?
C1 C2 C7 O1 -7.2(3) . . . . ?
C3 C2 C7 C6 -6.4(3) . . . . ?
C1 C2 C7 C6 171.9(2) . . . . ?
C5 C6 C7 O1 -175.7(2) . . . . ?
C9 C6 C7 O1 1.1(3) . . . . ?
C5 C6 C7 C2 5.2(3) . . . . ?
C9 C6 C7 C2 -178.0(2) . . . . ?
C5 C6 C9 C11 -8.9(3) . . . . ?
C7 C6 C9 C11 174.4(2) . . . . ?
C5 C6 C9 C10 -128.6(2) . . . . ?
C7 C6 C9 C10 54.6(3) . . . . ?
C5 C6 C9 C12 110.3(3) . . . . ?
C7 C6 C9 C12 -66.5(3) . . . . ?
C25 N2 C13 C14 63.6(3) . . . . ?
C1 N2 C13 C14 -174.0(2) . . . . ?
Zn1 N2 C13 C14 -54.4(2) . . . . ?
N2 C13 C14 C15 -128.1(2) . . . . ?
N2 C13 C14 C19 57.3(3) . . . . ?
C19 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C16 -173.9(2) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C24 177.0(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C24 C16 C17 C18 -177.9(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C18 C20 -179.3(2) . . . . ?
Zn1 O2 C19 C14 -45.3(3) . . . . ?
Zn1 O2 C19 C18 137.34(19) . . . . ?
C15 C14 C19 O2 -176.9(2) . . . . ?
C13 C14 C19 O2 -2.4(4) . . . . ?
C15 C14 C19 C18 0.6(4) . . . . ?
C13 C14 C19 C18 175.0(2) . . . . ?
C17 C18 C19 O2 176.1(2) . . . . ?
C20 C18 C19 O2 -3.7(4) . . . . ?
C17 C18 C19 C14 -1.3(4) . . . . ?
C20 C18 C19 C14 178.9(2) . . . . ?
C17 C18 C20 C23 -3.6(3) . . . . ?
C19 C18 C20 C23 176.2(2) . . . . ?
C17 C18 C20 C22 115.4(3) . . . . ?
C19 C18 C20 C22 -64.9(3) . . . . ?
C17 C18 C20 C21 -123.2(3) . . . . ?
C19 C18 C20 C21 56.6(3) . . . . ?
C13 N2 C25 C26 -160.2(2) . . . . ?
C1 N2 C25 C26 77.9(2) . . . . ?
Zn1 N2 C25 C26 -38.3(2) . . . . ?
C27 N1 C26 C25 -160.6(2) . . . . ?
C28 N1 C26 C25 78.6(3) . . . . ?
Zn1 N1 C26 C25 -40.7(2) . . . . ?
N2 C25 C26 N1 55.5(3) . . . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.065




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1257_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334918'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;

_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_publcif_datablock.id            {242c994a-6f8e-4660-9fc2-20fcd5208a77}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 N2 O2 Zn'
_chemical_formula_sum            'C29 H44 N2 O2 Zn'
_chemical_formula_weight         518.03

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6545(4)
_cell_length_b                   20.8357(11)
_cell_length_c                   14.6654(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.138(2)
_cell_angle_gamma                90
_cell_volume                     2819.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.75
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3145
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85265
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4946
_reflns_number_gt                4267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+3.2049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4946
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_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 0.28634(3) 0.22870(2) 0.32847(2) 0.01307(10) Uani 1 1 d . . . . .
O1 O 0.17258(16) 0.30386(8) 0.32489(11) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.28539(16) 0.18647(8) 0.21418(11) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.2766(2) 0.17251(10) 0.44186(13) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.4897(2) 0.26871(9) 0.36746(13) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.2147(2) 0.35385(11) 0.28271(15) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.1131(2) 0.38950(11) 0.21039(16) 0.0163(5) Uani 1 1 d . . . . .
C3 C 0.1644(3) 0.44057(12) 0.16841(17) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.096375 0.464734 0.120787 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3101(3) 0.45835(12) 0.19221(16) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.4073(3) 0.42380(12) 0.26410(16) 0.0181(5) Uani 1 1 d . . . . .
H5 H 0.506993 0.435111 0.282513 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3617(2) 0.37282(11) 0.30992(15) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.3598(3) 0.51314(13) 0.14163(19) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.358891 0.499324 0.077578 0.042 Uiso 1 1 calc R U . . .
H7B H 0.458407 0.525771 0.177980 0.042 Uiso 1 1 calc R U . . .
H7C H 0.294339 0.549783 0.136605 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0477(3) 0.36986(13) 0.17966(17) 0.0216(5) Uani 1 1 d . . . . .
C9 C -0.1407(3) 0.41530(17) 0.1032(2) 0.0409(8) Uani 1 1 d . . . . .
H9A H -0.132325 0.459145 0.128451 0.061 Uiso 1 1 calc R U . . .
H9B H -0.242247 0.401618 0.086007 0.061 Uiso 1 1 calc R U . . .
H9C H -0.106729 0.414086 0.046524 0.061 Uiso 1 1 calc R U . . .
C10 C -0.1074(3) 0.37268(14) 0.26597(19) 0.0269(6) Uani 1 1 d . . . . .
H10A H -0.058040 0.340539 0.313183 0.040 Uiso 1 1 calc R U . . .
H10B H -0.211682 0.363792 0.244980 0.040 Uiso 1 1 calc R U . . .
H10C H -0.090402 0.415510 0.294735 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0641(3) 0.30166(14) 0.13844(18) 0.0258(6) Uani 1 1 d . . . . .
H11A H -0.048318 0.302249 0.075436 0.039 Uiso 1 1 calc R U . . .
H11B H -0.161965 0.285764 0.132433 0.039 Uiso 1 1 calc R U . . .
H11C H 0.007379 0.273406 0.181113 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4702(2) 0.33764(12) 0.38990(16) 0.0168(5) Uani 1 1 d . . . . .
H12A H 0.564982 0.359716 0.404063 0.020 Uiso 1 1 calc R U . . .
H12B H 0.437933 0.339767 0.447951 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1964(3) 0.20728(14) 0.49933(18) 0.0247(6) Uani 1 1 d . . . . .
H13A H 0.246871 0.247412 0.523484 0.037 Uiso 1 1 calc R U . . .
H13B H 0.191571 0.180392 0.553143 0.037 Uiso 1 1 calc R U . . .
H13C H 0.097942 0.216922 0.459184 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2024(3) 0.11068(13) 0.41010(19) 0.0290(6) Uani 1 1 d . . . . .
H14A H 0.102770 0.118875 0.370796 0.043 Uiso 1 1 calc R U . . .
H14B H 0.201069 0.085168 0.465961 0.043 Uiso 1 1 calc R U . . .
H14C H 0.254412 0.087085 0.372509 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4263(3) 0.15813(12) 0.50269(17) 0.0214(5) Uani 1 1 d . . . . .
H15A H 0.470305 0.126483 0.469190 0.026 Uiso 1 1 calc R U . . .
H15B H 0.420623 0.137988 0.562630 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5254(3) 0.21653(13) 0.52767(16) 0.0209(5) Uani 1 1 d . . . . .
H16A H 0.604065 0.207180 0.586865 0.025 Uiso 1 1 calc R U . . .
H16B H 0.468935 0.253101 0.541132 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5935(2) 0.23671(12) 0.45016(16) 0.0183(5) Uani 1 1 d . . . . .
H17A H 0.675076 0.266312 0.478365 0.022 Uiso 1 1 calc R U . . .
H17B H 0.633420 0.198221 0.427329 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5426(3) 0.26501(11) 0.28160(16) 0.0159(5) Uani 1 1 d . . . . .
H18A H 0.643266 0.281442 0.299285 0.019 Uiso 1 1 calc R U . . .
H18B H 0.482505 0.293983 0.232084 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5407(2) 0.19945(11) 0.23861(15) 0.0140(5) Uani 1 1 d . . . . .
C20 C 0.4090(2) 0.16589(11) 0.19965(15) 0.0134(5) Uani 1 1 d . . . . .
C21 C 0.4078(2) 0.11145(11) 0.14093(15) 0.0146(5) Uani 1 1 d . . . . .
C22 C 0.5396(3) 0.09155(12) 0.12927(16) 0.0177(5) Uani 1 1 d . . . . .
H22 H 0.539543 0.055136 0.090280 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6716(3) 0.12219(13) 0.17173(17) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.6693(3) 0.17615(12) 0.22581(16) 0.0174(5) Uani 1 1 d . . . . .
H24 H 0.757563 0.198031 0.255105 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2660(3) 0.07492(11) 0.09331(16) 0.0166(5) Uani 1 1 d . . . . .
C26 C 0.1493(3) 0.12006(12) 0.03114(16) 0.0194(5) Uani 1 1 d . . . . .
H26A H 0.127962 0.154090 0.071117 0.029 Uiso 1 1 calc R U . . .
H26B H 0.060911 0.095542 0.001458 0.029 Uiso 1 1 calc R U . . .
H26C H 0.185056 0.139239 -0.018667 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2071(3) 0.04526(13) 0.17041(17) 0.0214(5) Uani 1 1 d . . . . .
H27A H 0.281174 0.017455 0.211854 0.032 Uiso 1 1 calc R U . . .
H27B H 0.120326 0.019874 0.139944 0.032 Uiso 1 1 calc R U . . .
H27C H 0.182215 0.079532 0.208589 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2873(3) 0.02082(13) 0.02834(18) 0.0248(6) Uani 1 1 d . . . . .
H28A H 0.321037 0.038852 -0.023092 0.037 Uiso 1 1 calc R U . . .
H28B H 0.195128 -0.001532 0.000879 0.037 Uiso 1 1 calc R U . . .
H28C H 0.359580 -0.009548 0.065573 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8123(3) 0.09751(15) 0.1592(2) 0.0328(7) Uani 1 1 d . . . . .
H29A H 0.829395 0.053536 0.183607 0.049 Uiso 1 1 calc R U . . .
H29B H 0.892416 0.125089 0.194460 0.049 Uiso 1 1 calc R U . . .
H29C H 0.806208 0.097930 0.091262 0.049 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
Zn1 O2 1.8906(15) . ?
Zn1 O1 1.9046(16) . ?
Zn1 N2 2.0528(19) . ?
Zn1 N1 2.0585(19) . ?
O1 C1 1.334(3) . ?
O2 C20 1.343(3) . ?
N1 C14 1.481(3) . ?
N1 C15 1.488(3) . ?
N1 C13 1.490(3) . ?
N2 C17 1.484(3) . ?
N2 C18 1.494(3) . ?
N2 C12 1.497(3) . ?
C1 C6 1.413(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.392(3) . ?
C2 C8 1.539(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C7 1.515(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C12 1.512(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.534(4) . ?
C8 C9 1.538(4) . ?
C8 C10 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.397(3) . ?
C19 C20 1.415(3) . ?
C20 C21 1.422(3) . ?
C21 C22 1.396(3) . ?
C21 C25 1.542(3) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 C29 1.514(3) . ?
C24 H24 0.9500 . ?
C25 C28 1.529(3) . ?
C25 C27 1.537(3) . ?
C25 C26 1.542(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Zn1 O1 120.41(7) . . ?
O2 Zn1 N2 100.97(7) . . ?
O1 Zn1 N2 99.79(7) . . ?
O2 Zn1 N1 117.52(8) . . ?
O1 Zn1 N1 109.06(7) . . ?
N2 Zn1 N1 105.88(8) . . ?
C1 O1 Zn1 113.74(13) . . ?
C20 O2 Zn1 121.13(14) . . ?
C14 N1 C15 107.9(2) . . ?
C14 N1 C13 108.5(2) . . ?
C15 N1 C13 109.48(18) . . ?
C14 N1 Zn1 111.95(15) . . ?
C15 N1 Zn1 109.34(14) . . ?
C13 N1 Zn1 109.61(15) . . ?
C17 N2 C18 110.43(17) . . ?
C17 N2 C12 110.46(18) . . ?
C18 N2 C12 109.33(17) . . ?
C17 N2 Zn1 113.90(14) . . ?
C18 N2 Zn1 106.31(13) . . ?
C12 N2 Zn1 106.20(13) . . ?
O1 C1 C6 120.3(2) . . ?
O1 C1 C2 121.1(2) . . ?
C6 C1 C2 118.6(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C8 122.3(2) . . ?
C1 C2 C8 119.6(2) . . ?
C2 C3 C4 123.8(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C7 121.5(2) . . ?
C3 C4 C7 121.3(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C12 119.9(2) . . ?
C1 C6 C12 119.5(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 C9 108.2(2) . . ?
C11 C8 C10 109.8(2) . . ?
C9 C8 C10 107.3(2) . . ?
C11 C8 C2 109.9(2) . . ?
C9 C8 C2 111.8(2) . . ?
C10 C8 C2 109.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 113.43(18) . . ?
N2 C12 H12A 108.9 . . ?
C6 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C6 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 114.4(2) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 114.7(2) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N2 C17 C16 113.32(19) . . ?
N2 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N2 C18 C19 115.81(19) . . ?
N2 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
N2 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C24 C19 C20 120.2(2) . . ?
C24 C19 C18 118.1(2) . . ?
C20 C19 C18 121.2(2) . . ?
O2 C20 C19 120.8(2) . . ?
O2 C20 C21 120.1(2) . . ?
C19 C20 C21 119.0(2) . . ?
C22 C21 C20 117.8(2) . . ?
C22 C21 C25 121.2(2) . . ?
C20 C21 C25 121.0(2) . . ?
C21 C22 C23 123.7(2) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 C29 120.9(2) . . ?
C22 C23 C29 121.6(2) . . ?
C23 C24 C19 121.7(2) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C28 C25 C27 108.0(2) . . ?
C28 C25 C21 112.42(19) . . ?
C27 C25 C21 109.68(18) . . ?
C28 C25 C26 106.88(19) . . ?
C27 C25 C26 108.43(19) . . ?
C21 C25 C26 111.27(19) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O1 Zn1 O2 C20 135.74(16) . . . . ?
N2 Zn1 O2 C20 27.40(17) . . . . ?
N1 Zn1 O2 C20 -87.14(17) . . . . ?
Zn1 O1 C1 C6 -50.3(2) . . . . ?
Zn1 O1 C1 C2 130.30(18) . . . . ?
O1 C1 C2 C3 -179.2(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
O1 C1 C2 C8 -0.5(3) . . . . ?
C6 C1 C2 C8 -179.9(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C8 C2 C3 C4 -177.8(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C3 C4 C7 178.0(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C7 C4 C5 C6 -179.2(2) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C12 -178.2(2) . . . . ?
O1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
O1 C1 C6 C12 -2.3(3) . . . . ?
C2 C1 C6 C12 177.1(2) . . . . ?
C3 C2 C8 C11 117.0(3) . . . . ?
C1 C2 C8 C11 -61.6(3) . . . . ?
C3 C2 C8 C9 -3.2(3) . . . . ?
C1 C2 C8 C9 178.2(2) . . . . ?
C3 C2 C8 C10 -122.1(2) . . . . ?
C1 C2 C8 C10 59.3(3) . . . . ?
C17 N2 C12 C6 -178.02(18) . . . . ?
C18 N2 C12 C6 60.3(2) . . . . ?
Zn1 N2 C12 C6 -54.1(2) . . . . ?
C5 C6 C12 N2 -116.0(2) . . . . ?
C1 C6 C12 N2 64.4(3) . . . . ?
C14 N1 C15 C16 170.3(2) . . . . ?
C13 N1 C15 C16 -71.8(2) . . . . ?
Zn1 N1 C15 C16 48.3(2) . . . . ?
N1 C15 C16 C17 -81.7(3) . . . . ?
C18 N2 C17 C16 -158.8(2) . . . . ?
C12 N2 C17 C16 80.1(2) . . . . ?
Zn1 N2 C17 C16 -39.3(2) . . . . ?
C15 C16 C17 N2 74.1(3) . . . . ?
C17 N2 C18 C19 69.5(2) . . . . ?
C12 N2 C18 C19 -168.79(19) . . . . ?
Zn1 N2 C18 C19 -54.5(2) . . . . ?
N2 C18 C19 C24 -125.8(2) . . . . ?
N2 C18 C19 C20 63.0(3) . . . . ?
Zn1 O2 C20 C19 -32.2(3) . . . . ?
Zn1 O2 C20 C21 150.69(16) . . . . ?
C24 C19 C20 O2 177.7(2) . . . . ?
C18 C19 C20 O2 -11.4(3) . . . . ?
C24 C19 C20 C21 -5.2(3) . . . . ?
C18 C19 C20 C21 165.7(2) . . . . ?
O2 C20 C21 C22 -179.1(2) . . . . ?
C19 C20 C21 C22 3.7(3) . . . . ?
O2 C20 C21 C25 -0.2(3) . . . . ?
C19 C20 C21 C25 -177.4(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C25 C21 C22 C23 -179.1(2) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C21 C22 C23 C29 178.2(2) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C29 C23 C24 C19 -179.7(2) . . . . ?
C20 C19 C24 C23 3.1(3) . . . . ?
C18 C19 C24 C23 -168.1(2) . . . . ?
C22 C21 C25 C28 -4.9(3) . . . . ?
C20 C21 C25 C28 176.3(2) . . . . ?
C22 C21 C25 C27 115.3(2) . . . . ?
C20 C21 C25 C27 -63.5(3) . . . . ?
C22 C21 C25 C26 -124.7(2) . . . . ?
C20 C21 C25 C26 56.4(3) . . . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.067




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1258_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334919'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;

_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H48 N2 O2 Zn'
_chemical_formula_sum            'C31 H48 N2 O2 Zn'
_chemical_formula_weight         546.08

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3925(11)
_cell_length_b                   14.8761(12)
_cell_length_c                   28.195(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.694(4)
_cell_angle_gamma                90
_cell_volume                     6024.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9059
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.71
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74839
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11551
_reflns_number_gt                8901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+17.4334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11551
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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 0.27222(3) 0.17906(4) 0.08417(2) 0.01231(15) Uani 1 1 d . . . . .
Zn2 Zn 0.29462(3) 0.25432(4) 0.67479(2) 0.01171(15) Uani 1 1 d . . . . .
O1 O 0.3045(2) 0.2262(2) 0.02439(11) 0.0181(7) Uani 1 1 d . . . . .
O2 O 0.35393(19) 0.1188(2) 0.12965(10) 0.0141(6) Uani 1 1 d . . . . .
O3 O 0.35942(19) 0.1663(2) 0.64084(11) 0.0163(7) Uani 1 1 d . . . . .
O4 O 0.35272(19) 0.3466(2) 0.71337(10) 0.0167(7) Uani 1 1 d . . . . .
N1 N 0.2513(2) 0.2971(3) 0.12043(12) 0.0124(8) Uani 1 1 d . . . . .
N2 N 0.1406(2) 0.1264(3) 0.07064(13) 0.0173(8) Uani 1 1 d . . . . .
N3 N 0.2382(2) 0.3311(3) 0.61954(12) 0.0128(8) Uani 1 1 d . . . . .
N4 N 0.1797(2) 0.2129(3) 0.70823(13) 0.0147(8) Uani 1 1 d . . . . .
C1 C 0.2680(3) 0.3710(3) 0.08560(16) 0.0171(10) Uani 1 1 d . . . . .
H1A H 0.267751 0.429495 0.102347 0.020 Uiso 1 1 calc R U . . .
H1B H 0.216372 0.371562 0.060662 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3594(3) 0.3608(3) 0.06227(15) 0.0156(9) Uani 1 1 d . . . . .
C12 C 0.4627(4) 0.1214(4) -0.0158(2) 0.0375(14) Uani 1 1 d . . . . .
H12A H 0.465209 0.078304 -0.041922 0.056 Uiso 1 1 calc R U . . .
H12B H 0.406475 0.110634 0.001263 0.056 Uiso 1 1 calc R U . . .
H12C H 0.517815 0.114109 0.006140 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3257(3) 0.3007(3) 0.16019(15) 0.0145(9) Uani 1 1 d . . . . .
H13A H 0.387167 0.304659 0.146445 0.017 Uiso 1 1 calc R U . . .
H13B H 0.317236 0.356110 0.178902 0.017 Uiso 1 1 calc R U . . .
C14 C 0.3259(3) 0.2215(3) 0.19292(15) 0.0136(9) Uani 1 1 d . . . . .
C15 C 0.3469(3) 0.1341(3) 0.17622(15) 0.0122(9) Uani 1 1 d . . . . .
C16 C 0.3636(3) 0.0643(3) 0.21001(16) 0.0159(10) Uani 1 1 d . . . . .
C17 C 0.3495(3) 0.0830(4) 0.25769(16) 0.0190(10) Uani 1 1 d . . . . .
H17 H 0.359078 0.035873 0.280227 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3223(3) 0.1663(4) 0.27386(16) 0.0198(11) Uani 1 1 d . . . . .
C19 C 0.3137(3) 0.2352(3) 0.24107(16) 0.0165(10) Uani 1 1 d . . . . .
H19 H 0.298944 0.293831 0.251636 0.020 Uiso 1 1 calc R U . . .
C20 C 0.3055(3) 0.1804(4) 0.32565(17) 0.0293(13) Uani 1 1 d . . . . .
H20A H 0.305783 0.244857 0.332718 0.044 Uiso 1 1 calc R U . . .
H20B H 0.354741 0.150555 0.345469 0.044 Uiso 1 1 calc R U . . .
H20C H 0.244971 0.154768 0.332373 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3974(3) -0.0292(3) 0.19522(17) 0.0213(10) Uani 1 1 d . . . . .
C22 C 0.4886(3) -0.0195(4) 0.16934(19) 0.0263(12) Uani 1 1 d . . . . .
H22A H 0.509237 -0.078932 0.159366 0.040 Uiso 1 1 calc R U . . .
H22B H 0.536804 0.007606 0.190927 0.040 Uiso 1 1 calc R U . . .
H22C H 0.477369 0.019001 0.141340 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3228(3) -0.0748(4) 0.16208(19) 0.0269(11) Uani 1 1 d . . . . .
H23A H 0.343374 -0.135579 0.154412 0.040 Uiso 1 1 calc R U . . .
H23B H 0.313213 -0.039711 0.132754 0.040 Uiso 1 1 calc R U . . .
H23C H 0.264273 -0.078202 0.177916 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4188(4) -0.0909(4) 0.2377(2) 0.0382(14) Uani 1 1 d . . . . .
H24A H 0.440482 -0.149202 0.226540 0.057 Uiso 1 1 calc R U . . .
H24B H 0.362319 -0.099582 0.254806 0.057 Uiso 1 1 calc R U . . .
H24C H 0.467355 -0.063712 0.259042 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1582(3) 0.3080(3) 0.14039(15) 0.0139(9) Uani 1 1 d . . . . .
H25A H 0.145464 0.373027 0.143737 0.017 Uiso 1 1 calc R U . . .
H25B H 0.160899 0.281287 0.172603 0.017 Uiso 1 1 calc R U . . .
C26 C 0.0775(3) 0.2655(3) 0.11089(16) 0.0184(10) Uani 1 1 d . . . . .
H26A H 0.076274 0.290241 0.078248 0.022 Uiso 1 1 calc R U . . .
H26B H 0.018511 0.282903 0.124641 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0821(3) 0.1632(3) 0.10814(15) 0.0172(10) Uani 1 1 d . . . . .
H27A H 0.106686 0.140097 0.139396 0.021 Uiso 1 1 calc R U . . .
H27B H 0.017975 0.139843 0.102365 0.021 Uiso 1 1 calc R U . . .
C28 C 0.1419(3) 0.0271(4) 0.07512(17) 0.0231(11) Uani 1 1 d . . . . .
H28A H 0.078054 0.004098 0.067649 0.028 Uiso 1 1 calc R U . . .
H28B H 0.159874 0.011180 0.108550 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2076(3) -0.0199(4) 0.04320(19) 0.0305(12) Uani 1 1 d . . . . .
H29A H 0.212000 -0.083725 0.051748 0.046 Uiso 1 1 calc R U . . .
H29B H 0.269399 0.007682 0.047246 0.046 Uiso 1 1 calc R U . . .
H29C H 0.183777 -0.014154 0.009984 0.046 Uiso 1 1 calc R U . . .
C30 C 0.1056(3) 0.1562(4) 0.02164(16) 0.0231(11) Uani 1 1 d . . . . .
H30A H 0.141463 0.124392 -0.002045 0.028 Uiso 1 1 calc R U . . .
H30B H 0.117871 0.221295 0.018458 0.028 Uiso 1 1 calc R U . . .
C31 C 0.0018(3) 0.1391(5) 0.00996(18) 0.0334(14) Uani 1 1 d . . . . .
H31A H -0.012322 0.145781 -0.024329 0.050 Uiso 1 1 calc R U . . .
H31B H -0.034800 0.182637 0.027012 0.050 Uiso 1 1 calc R U . . .
H31C H -0.013935 0.078053 0.019709 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3047(3) 0.3196(3) 0.58148(15) 0.0149(9) Uani 1 1 d . . . . .
H32A H 0.367186 0.339686 0.593863 0.018 Uiso 1 1 calc R U . . .
H32B H 0.284915 0.358966 0.554363 0.018 Uiso 1 1 calc R U . . .
C33 C 0.3117(3) 0.2242(3) 0.56372(15) 0.0142(9) Uani 1 1 d . . . . .
C34 C 0.3410(3) 0.1530(3) 0.59404(15) 0.0138(9) Uani 1 1 d . . . . .
C35 C 0.3533(3) 0.0663(3) 0.57375(16) 0.0183(10) Uani 1 1 d . . . . .
C36 C 0.3344(3) 0.0566(4) 0.52461(17) 0.0224(11) Uani 1 1 d . . . . .
H36 H 0.343508 -0.000802 0.510908 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3031(3) 0.1263(4) 0.49471(16) 0.0212(11) Uani 1 1 d . . . . .
C38 C 0.2926(3) 0.2096(3) 0.51511(16) 0.0184(10) Uani 1 1 d . . . . .
H38 H 0.271676 0.258482 0.495542 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2797(4) 0.1112(4) 0.44258(18) 0.0319(12) Uani 1 1 d . . . . .
H39A H 0.279046 0.168931 0.425856 0.048 Uiso 1 1 calc R U . . .
H39B H 0.218290 0.082886 0.438098 0.048 Uiso 1 1 calc R U . . .
H39C H 0.326642 0.071766 0.429799 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3857(3) -0.0143(3) 0.60413(18) 0.0232(11) Uani 1 1 d . . . . .
C41 C 0.3934(4) -0.1010(4) 0.5752(2) 0.0410(15) Uani 1 1 d . . . . .
H41A H 0.414660 -0.150105 0.596354 0.061 Uiso 1 1 calc R U . . .
H41B H 0.438227 -0.092132 0.550848 0.061 Uiso 1 1 calc R U . . .
H41C H 0.332390 -0.116036 0.559852 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3169(3) -0.0327(4) 0.6426(2) 0.0325(13) Uani 1 1 d . . . . .
H42A H 0.334791 -0.088263 0.659578 0.049 Uiso 1 1 calc R U . . .
H42B H 0.253914 -0.039203 0.627691 0.049 Uiso 1 1 calc R U . . .
H42C H 0.318343 0.017502 0.665156 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4826(3) 0.0043(4) 0.62851(19) 0.0258(11) Uani 1 1 d . . . . .
H43A H 0.500776 -0.045906 0.649630 0.039 Uiso 1 1 calc R U . . .
H43B H 0.480611 0.059835 0.647088 0.039 Uiso 1 1 calc R U . . .
H43C H 0.528081 0.010721 0.604317 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2403(3) 0.4267(3) 0.63601(15) 0.0168(10) Uani 1 1 d . . . . .
H44A H 0.197030 0.433054 0.661729 0.020 Uiso 1 1 calc R U . . .
H44B H 0.216578 0.465352 0.609295 0.020 Uiso 1 1 calc R U . . .
C45 C 0.3354(3) 0.4615(3) 0.65412(15) 0.0147(9) Uani 1 1 d . . . . .
C46 C 0.3713(3) 0.5363(3) 0.63249(16) 0.0190(10) Uani 1 1 d . . . . .
H46 H 0.338116 0.561337 0.605416 0.023 Uiso 1 1 calc R U . . .
C47 C 0.4546(3) 0.5756(3) 0.64941(17) 0.0212(10) Uani 1 1 d . . . . .
C48 C 0.5003(3) 0.5381(3) 0.69014(16) 0.0187(10) Uani 1 1 d . . . . .
H48 H 0.556486 0.565233 0.702559 0.022 Uiso 1 1 calc R U . . .
C49 C 0.4670(3) 0.4625(3) 0.71342(16) 0.0164(10) Uani 1 1 d . . . . .
C50 C 0.3845(3) 0.4202(3) 0.69382(14) 0.0121(9) Uani 1 1 d . . . . .
C51 C 0.4944(4) 0.6575(4) 0.62601(19) 0.0295(12) Uani 1 1 d . . . . .
H51A H 0.507408 0.704367 0.649933 0.044 Uiso 1 1 calc R U . . .
H51B H 0.449246 0.680069 0.601336 0.044 Uiso 1 1 calc R U . . .
H51C H 0.552154 0.640953 0.611623 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5184(3) 0.4251(3) 0.75891(16) 0.0178(10) Uani 1 1 d . . . . .
C53 C 0.5592(3) 0.3333(4) 0.74806(19) 0.0275(12) Uani 1 1 d . . . . .
H53A H 0.589129 0.307757 0.777215 0.041 Uiso 1 1 calc R U . . .
H53B H 0.605438 0.340083 0.724257 0.041 Uiso 1 1 calc R U . . .
H53C H 0.509344 0.293209 0.735721 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4530(3) 0.4177(4) 0.79953(17) 0.0271(12) Uani 1 1 d . . . . .
H54A H 0.485933 0.388794 0.826982 0.041 Uiso 1 1 calc R U . . .
H54B H 0.398530 0.381562 0.789112 0.041 Uiso 1 1 calc R U . . .
H54C H 0.432841 0.477890 0.808490 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5992(3) 0.4861(4) 0.7764(2) 0.0300(12) Uani 1 1 d . . . . .
H55A H 0.625097 0.464751 0.807416 0.045 Uiso 1 1 calc R U . . .
H55B H 0.576489 0.547776 0.779557 0.045 Uiso 1 1 calc R U . . .
H55C H 0.647631 0.484731 0.753580 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1420(3) 0.3053(3) 0.60173(15) 0.0158(10) Uani 1 1 d . . . . .
H56A H 0.145987 0.252334 0.580701 0.019 Uiso 1 1 calc R U . . .
H56B H 0.114805 0.355287 0.582263 0.019 Uiso 1 1 calc R U . . .
C57 C 0.0765(3) 0.2831(3) 0.64044(16) 0.0185(10) Uani 1 1 d . . . . .
H57A H 0.013094 0.274542 0.625355 0.022 Uiso 1 1 calc R U . . .
H57B H 0.074289 0.335442 0.662035 0.022 Uiso 1 1 calc R U . . .
C58 C 0.1024(3) 0.1995(3) 0.67031(15) 0.0163(10) Uani 1 1 d . . . . .
H58A H 0.046266 0.178755 0.685654 0.020 Uiso 1 1 calc R U . . .
H58B H 0.120869 0.151165 0.648722 0.020 Uiso 1 1 calc R U . . .
C59 C 0.1978(3) 0.1260(4) 0.73246(17) 0.0208(10) Uani 1 1 d . . . . .
H59A H 0.199831 0.078116 0.708170 0.025 Uiso 1 1 calc R U . . .
H59B H 0.145349 0.112457 0.752372 0.025 Uiso 1 1 calc R U . . .
C60 C 0.2883(4) 0.1238(5) 0.7637(2) 0.0390(15) Uani 1 1 d . . . . .
H60A H 0.301476 0.061959 0.774011 0.059 Uiso 1 1 calc R U . . .
H60B H 0.282109 0.162098 0.791616 0.059 Uiso 1 1 calc R U . . .
H60C H 0.339402 0.146010 0.745564 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1567(3) 0.2849(3) 0.74288(16) 0.0178(10) Uani 1 1 d . . . . .
H61A H 0.159059 0.343793 0.726682 0.021 Uiso 1 1 calc R U . . .
H61B H 0.205604 0.285081 0.769254 0.021 Uiso 1 1 calc R U . . .
C62 C 0.0621(3) 0.2757(4) 0.76396(18) 0.0247(11) Uani 1 1 d . . . . .
H62A H 0.057465 0.319491 0.789659 0.037 Uiso 1 1 calc R U . . .
H62B H 0.055544 0.214794 0.776585 0.037 Uiso 1 1 calc R U . . .
H62C H 0.012572 0.286870 0.739168 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4313(3) 0.4226(3) 0.07171(15) 0.0153(9) Uani 1 1 d . . . . .
H3 H 0.423035 0.469715 0.093785 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5140(3) 0.4167(3) 0.04967(16) 0.0181(10) Uani 1 1 d . . . . .
C5 C 0.5208(3) 0.3498(3) 0.01499(16) 0.0187(10) Uani 1 1 d . . . . .
H5 H 0.575724 0.347677 -0.001952 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4519(3) 0.2867(4) 0.00408(16) 0.0189(10) Uani 1 1 d . . . . .
C7 C 0.3707(3) 0.2890(3) 0.02993(15) 0.0159(9) Uani 1 1 d . . . . .
C8 C 0.5933(3) 0.4817(4) 0.06057(17) 0.0229(11) Uani 1 1 d . . . . .
H8A H 0.650164 0.447992 0.069651 0.034 Uiso 1 1 calc R U . . .
H8B H 0.577970 0.521102 0.086800 0.034 Uiso 1 1 calc R U . . .
H8C H 0.602999 0.518030 0.032339 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5499(4) 0.2310(5) -0.0620(2) 0.0470(18) Uani 1 1 d . . . . .
H9A H 0.550752 0.292134 -0.074941 0.070 Uiso 1 1 calc R U . . .
H9B H 0.551614 0.187474 -0.088033 0.070 Uiso 1 1 calc R U . . .
H9C H 0.604323 0.222214 -0.039773 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4603(3) 0.2172(4) -0.03574(18) 0.0268(12) Uani 1 1 d . . . . .
C11 C 0.3782(4) 0.2272(4) -0.07304(18) 0.0324(13) Uani 1 1 d . . . . .
H11A H 0.380552 0.286658 -0.087873 0.049 Uiso 1 1 calc R U . . .
H11B H 0.319479 0.220663 -0.057612 0.049 Uiso 1 1 calc R U . . .
H11C H 0.382252 0.180644 -0.097420 0.049 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
Zn1 O2 1.907(3) . ?
Zn1 O1 1.910(3) . ?
Zn1 N2 2.062(3) . ?
Zn1 N1 2.063(4) . ?
Zn2 O3 1.901(3) . ?
Zn2 O4 1.911(3) . ?
Zn2 N4 2.051(3) . ?
Zn2 N3 2.056(4) . ?
O1 C7 1.336(5) . ?
O2 C15 1.343(5) . ?
O3 C34 1.344(5) . ?
O4 C50 1.320(5) . ?
N1 C25 1.496(5) . ?
N1 C13 1.500(5) . ?
N1 C1 1.504(6) . ?
N2 C28 1.483(7) . ?
N2 C27 1.498(5) . ?
N2 C30 1.507(6) . ?
N3 C56 1.492(5) . ?
N3 C32 1.493(5) . ?
N3 C44 1.496(6) . ?
N4 C59 1.477(6) . ?
N4 C61 1.500(6) . ?
N4 C58 1.506(5) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.396(6) . ?
C2 C7 1.420(7) . ?
C12 C10 1.531(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.497(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.395(6) . ?
C14 C15 1.422(7) . ?
C15 C16 1.420(6) . ?
C16 C17 1.400(6) . ?
C16 C21 1.539(7) . ?
C17 C18 1.386(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(7) . ?
C18 C20 1.510(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.525(7) . ?
C21 C23 1.535(7) . ?
C21 C22 1.549(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.510(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.398(6) . ?
C33 C34 1.408(6) . ?
C34 C35 1.428(7) . ?
C35 C36 1.402(7) . ?
C35 C40 1.528(7) . ?
C36 C37 1.393(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 C39 1.503(7) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.534(8) . ?
C40 C43 1.539(6) . ?
C40 C42 1.540(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.384(7) . ?
C45 C50 1.424(6) . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(7) . ?
C47 C51 1.514(7) . ?
C48 C49 1.403(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(6) . ?
C49 C52 1.543(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.525(7) . ?
C52 C55 1.532(6) . ?
C52 C54 1.532(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.524(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.534(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.525(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.527(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(7) . ?
C4 C8 1.511(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(6) . ?
C6 C10 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.542(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.538(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O2 Zn1 O1 126.27(12) . . ?
O2 Zn1 N2 117.69(15) . . ?
O1 Zn1 N2 104.40(14) . . ?
O2 Zn1 N1 99.79(13) . . ?
O1 Zn1 N1 100.16(14) . . ?
N2 Zn1 N1 104.70(14) . . ?
O3 Zn2 O4 124.78(13) . . ?
O3 Zn2 N4 117.46(15) . . ?
O4 Zn2 N4 106.89(14) . . ?
O3 Zn2 N3 100.59(13) . . ?
O4 Zn2 N3 99.72(14) . . ?
N4 Zn2 N3 102.96(14) . . ?
C7 O1 Zn1 111.4(3) . . ?
C15 O2 Zn1 119.7(3) . . ?
C34 O3 Zn2 121.6(3) . . ?
C50 O4 Zn2 120.6(3) . . ?
C25 N1 C13 109.2(3) . . ?
C25 N1 C1 110.5(3) . . ?
C13 N1 C1 109.0(3) . . ?
C25 N1 Zn1 116.2(3) . . ?
C13 N1 Zn1 106.4(3) . . ?
C1 N1 Zn1 105.3(3) . . ?
C28 N2 C27 108.0(4) . . ?
C28 N2 C30 111.9(4) . . ?
C27 N2 C30 111.7(4) . . ?
C28 N2 Zn1 110.9(3) . . ?
C27 N2 Zn1 106.4(3) . . ?
C30 N2 Zn1 107.9(3) . . ?
C56 N3 C32 110.6(3) . . ?
C56 N3 C44 110.4(3) . . ?
C32 N3 C44 109.4(3) . . ?
C56 N3 Zn2 115.1(3) . . ?
C32 N3 Zn2 103.9(2) . . ?
C44 N3 Zn2 107.1(2) . . ?
C59 N4 C61 111.3(4) . . ?
C59 N4 C58 108.3(4) . . ?
C61 N4 C58 111.9(3) . . ?
C59 N4 Zn2 110.6(3) . . ?
C61 N4 Zn2 107.6(3) . . ?
C58 N4 Zn2 107.1(3) . . ?
N1 C1 C2 112.9(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 120.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 119.5(4) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 C13 119.3(4) . . ?
C15 C14 C13 120.5(4) . . ?
O2 C15 C16 120.7(4) . . ?
O2 C15 C14 120.7(4) . . ?
C16 C15 C14 118.5(4) . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C21 120.5(4) . . ?
C15 C16 C21 121.5(4) . . ?
C18 C17 C16 123.7(4) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 C20 122.1(5) . . ?
C17 C18 C20 120.6(5) . . ?
C18 C19 C14 122.1(5) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 108.0(4) . . ?
C24 C21 C16 112.5(4) . . ?
C23 C21 C16 110.1(4) . . ?
C24 C21 C22 106.9(4) . . ?
C23 C21 C22 109.5(4) . . ?
C16 C21 C22 109.6(4) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.9(3) . . ?
N1 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 114.1(4) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N2 C27 C26 115.4(4) . . ?
N2 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
N2 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
N2 C28 C29 114.4(4) . . ?
N2 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 114.4(4) . . ?
N2 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
N2 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 113.9(4) . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 120.7(4) . . ?
C38 C33 C32 117.3(4) . . ?
C34 C33 C32 121.9(4) . . ?
O3 C34 C33 121.2(4) . . ?
O3 C34 C35 120.3(4) . . ?
C33 C34 C35 118.5(4) . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 C40 120.4(4) . . ?
C34 C35 C40 121.7(4) . . ?
C37 C36 C35 123.8(5) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C38 C37 C36 117.2(4) . . ?
C38 C37 C39 121.3(5) . . ?
C36 C37 C39 121.5(5) . . ?
C37 C38 C33 122.0(5) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 C41 113.0(4) . . ?
C35 C40 C43 110.2(4) . . ?
C41 C40 C43 107.1(4) . . ?
C35 C40 C42 110.3(4) . . ?
C41 C40 C42 107.3(5) . . ?
C43 C40 C42 108.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 115.3(4) . . ?
N3 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
N3 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C50 120.9(4) . . ?
C46 C45 C44 118.6(4) . . ?
C50 C45 C44 120.5(4) . . ?
C45 C46 C47 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 117.5(4) . . ?
C46 C47 C51 122.1(5) . . ?
C48 C47 C51 120.4(4) . . ?
C47 C48 C49 123.1(4) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C48 C49 C50 118.4(4) . . ?
C48 C49 C52 121.2(4) . . ?
C50 C49 C52 120.4(4) . . ?
O4 C50 C49 120.5(4) . . ?
O4 C50 C45 121.2(4) . . ?
C49 C50 C45 118.2(4) . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C55 107.5(4) . . ?
C53 C52 C54 110.4(4) . . ?
C55 C52 C54 106.9(4) . . ?
C53 C52 C49 109.1(4) . . ?
C55 C52 C49 111.6(4) . . ?
C54 C52 C49 111.3(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N3 C56 C57 114.7(3) . . ?
N3 C56 H56A 108.6 . . ?
C57 C56 H56A 108.6 . . ?
N3 C56 H56B 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 C58 115.4(4) . . ?
C56 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
N4 C58 C57 115.2(4) . . ?
N4 C58 H58A 108.5 . . ?
C57 C58 H58A 108.5 . . ?
N4 C58 H58B 108.5 . . ?
C57 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
N4 C59 C60 113.9(4) . . ?
N4 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
N4 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 115.4(4) . . ?
N4 C61 H61A 108.4 . . ?
C62 C61 H61A 108.4 . . ?
N4 C61 H61B 108.4 . . ?
C62 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C8 122.0(4) . . ?
C5 C4 C8 120.7(4) . . ?
C6 C5 C4 123.7(4) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C10 122.0(4) . . ?
C7 C6 C10 119.8(4) . . ?
O1 C7 C6 121.9(4) . . ?
O1 C7 C2 119.4(4) . . ?
C6 C7 C2 118.7(4) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 111.0(4) . . ?
C12 C10 C11 109.9(4) . . ?
C6 C10 C11 110.0(4) . . ?
C12 C10 C9 107.5(5) . . ?
C6 C10 C9 111.6(4) . . ?
C11 C10 C9 106.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C25 N1 C1 C2 -177.1(4) . . . . ?
C13 N1 C1 C2 63.0(5) . . . . ?
Zn1 N1 C1 C2 -50.8(4) . . . . ?
N1 C1 C2 C3 -112.8(5) . . . . ?
N1 C1 C2 C7 68.6(5) . . . . ?
C25 N1 C13 C14 68.7(5) . . . . ?
C1 N1 C13 C14 -170.5(3) . . . . ?
Zn1 N1 C13 C14 -57.4(4) . . . . ?
N1 C13 C14 C19 -120.6(4) . . . . ?
N1 C13 C14 C15 65.3(5) . . . . ?
Zn1 O2 C15 C16 145.1(3) . . . . ?
Zn1 O2 C15 C14 -37.2(5) . . . . ?
C19 C14 C15 O2 176.4(3) . . . . ?
C13 C14 C15 O2 -9.5(6) . . . . ?
C19 C14 C15 C16 -5.8(6) . . . . ?
C13 C14 C15 C16 168.3(3) . . . . ?
O2 C15 C16 C17 -176.1(3) . . . . ?
C14 C15 C16 C17 6.1(6) . . . . ?
O2 C15 C16 C21 4.7(6) . . . . ?
C14 C15 C16 C21 -173.1(4) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C21 C16 C17 C18 177.6(4) . . . . ?
C16 C17 C18 C19 -3.5(6) . . . . ?
C16 C17 C18 C20 178.0(4) . . . . ?
C17 C18 C19 C14 3.9(6) . . . . ?
C20 C18 C19 C14 -177.6(4) . . . . ?
C15 C14 C19 C18 0.7(6) . . . . ?
C13 C14 C19 C18 -173.4(4) . . . . ?
C17 C16 C21 C24 -4.2(6) . . . . ?
C15 C16 C21 C24 175.0(4) . . . . ?
C17 C16 C21 C23 116.4(4) . . . . ?
C15 C16 C21 C23 -64.5(5) . . . . ?
C17 C16 C21 C22 -123.1(4) . . . . ?
C15 C16 C21 C22 56.1(5) . . . . ?
C13 N1 C25 C26 -153.7(4) . . . . ?
C1 N1 C25 C26 86.5(5) . . . . ?
Zn1 N1 C25 C26 -33.4(5) . . . . ?
N1 C25 C26 C27 65.6(5) . . . . ?
C28 N2 C27 C26 176.5(4) . . . . ?
C30 N2 C27 C26 -60.1(5) . . . . ?
Zn1 N2 C27 C26 57.4(4) . . . . ?
C25 C26 C27 N2 -84.3(5) . . . . ?
C27 N2 C28 C29 -173.3(4) . . . . ?
C30 N2 C28 C29 63.4(5) . . . . ?
Zn1 N2 C28 C29 -57.1(5) . . . . ?
C28 N2 C30 C31 69.6(5) . . . . ?
C27 N2 C30 C31 -51.6(6) . . . . ?
Zn1 N2 C30 C31 -168.1(4) . . . . ?
C56 N3 C32 C33 -60.9(5) . . . . ?
C44 N3 C32 C33 177.3(3) . . . . ?
Zn2 N3 C32 C33 63.2(4) . . . . ?
N3 C32 C33 C38 123.0(4) . . . . ?
N3 C32 C33 C34 -60.3(5) . . . . ?
Zn2 O3 C34 C33 31.7(5) . . . . ?
Zn2 O3 C34 C35 -150.1(3) . . . . ?
C38 C33 C34 O3 -179.9(4) . . . . ?
C32 C33 C34 O3 3.5(6) . . . . ?
C38 C33 C34 C35 1.8(6) . . . . ?
C32 C33 C34 C35 -174.8(4) . . . . ?
O3 C34 C35 C36 -179.0(4) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
O3 C34 C35 C40 1.1(6) . . . . ?
C33 C34 C35 C40 179.4(4) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C40 C35 C36 C37 178.8(4) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C35 C36 C37 C39 -177.1(4) . . . . ?
C36 C37 C38 C33 -0.4(7) . . . . ?
C39 C37 C38 C33 178.3(4) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C32 C33 C38 C37 175.5(4) . . . . ?
C36 C35 C40 C41 -0.3(6) . . . . ?
C34 C35 C40 C41 179.5(4) . . . . ?
C36 C35 C40 C43 119.4(5) . . . . ?
C34 C35 C40 C43 -60.7(5) . . . . ?
C36 C35 C40 C42 -120.5(5) . . . . ?
C34 C35 C40 C42 59.4(5) . . . . ?
C56 N3 C44 C45 -178.8(3) . . . . ?
C32 N3 C44 C45 -56.9(5) . . . . ?
Zn2 N3 C44 C45 55.1(4) . . . . ?
N3 C44 C45 C46 122.2(4) . . . . ?
N3 C44 C45 C50 -60.4(5) . . . . ?
C50 C45 C46 C47 -2.1(7) . . . . ?
C44 C45 C46 C47 175.2(4) . . . . ?
C45 C46 C47 C48 -1.6(7) . . . . ?
C45 C46 C47 C51 -180.0(4) . . . . ?
C46 C47 C48 C49 1.5(7) . . . . ?
C51 C47 C48 C49 180.0(4) . . . . ?
C47 C48 C49 C50 2.1(7) . . . . ?
C47 C48 C49 C52 -178.4(4) . . . . ?
Zn2 O4 C50 C49 -144.5(3) . . . . ?
Zn2 O4 C50 C45 38.3(5) . . . . ?
C48 C49 C50 O4 177.2(4) . . . . ?
C52 C49 C50 O4 -2.3(6) . . . . ?
C48 C49 C50 C45 -5.6(6) . . . . ?
C52 C49 C50 C45 174.9(4) . . . . ?
C46 C45 C50 O4 -177.1(4) . . . . ?
C44 C45 C50 O4 5.7(6) . . . . ?
C46 C45 C50 C49 5.7(6) . . . . ?
C44 C45 C50 C49 -171.5(4) . . . . ?
C48 C49 C52 C53 -112.3(5) . . . . ?
C50 C49 C52 C53 67.1(5) . . . . ?
C48 C49 C52 C55 6.3(6) . . . . ?
C50 C49 C52 C55 -174.3(4) . . . . ?
C48 C49 C52 C54 125.6(5) . . . . ?
C50 C49 C52 C54 -54.9(6) . . . . ?
C32 N3 C56 C57 159.7(4) . . . . ?
C44 N3 C56 C57 -79.1(5) . . . . ?
Zn2 N3 C56 C57 42.3(5) . . . . ?
N3 C56 C57 C58 -65.3(5) . . . . ?
C59 N4 C58 C57 -178.2(4) . . . . ?
C61 N4 C58 C57 58.8(5) . . . . ?
Zn2 N4 C58 C57 -58.9(4) . . . . ?
C56 C57 C58 N4 78.3(5) . . . . ?
C61 N4 C59 C60 -69.9(5) . . . . ?
C58 N4 C59 C60 166.7(4) . . . . ?
Zn2 N4 C59 C60 49.6(5) . . . . ?
C59 N4 C61 C62 -70.7(5) . . . . ?
C58 N4 C61 C62 50.6(5) . . . . ?
Zn2 N4 C61 C62 168.0(3) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 C5 4.2(6) . . . . ?
C2 C3 C4 C8 -178.3(4) . . . . ?
C3 C4 C5 C6 -4.2(7) . . . . ?
C8 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C4 C5 C6 C10 177.2(4) . . . . ?
Zn1 O1 C7 C6 129.9(4) . . . . ?
Zn1 O1 C7 C2 -50.7(5) . . . . ?
C5 C6 C7 O1 -174.4(4) . . . . ?
C10 C6 C7 O1 7.3(7) . . . . ?
C5 C6 C7 C2 6.2(6) . . . . ?
C10 C6 C7 C2 -172.1(4) . . . . ?
C3 C2 C7 O1 174.3(4) . . . . ?
C1 C2 C7 O1 -7.0(6) . . . . ?
C3 C2 C7 C6 -6.3(6) . . . . ?
C1 C2 C7 C6 172.4(4) . . . . ?
C5 C6 C10 C12 117.0(5) . . . . ?
C7 C6 C10 C12 -64.7(6) . . . . ?
C5 C6 C10 C11 -121.2(5) . . . . ?
C7 C6 C10 C11 57.1(6) . . . . ?
C5 C6 C10 C9 -2.9(7) . . . . ?
C7 C6 C10 C9 175.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26B O3 0.99 2.48 3.454(5) 167.5 4_565 yes

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.119




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1243_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334917'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;

_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_publcif_datablock.id            {df94544e-5d3a-485a-83dd-180cb7a9fb8e}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 N2 O2 Zn'
_chemical_formula_sum            'C30 H46 N2 O2 Zn'
_chemical_formula_weight         532.06

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3438(3)
_cell_length_b                   21.4161(7)
_cell_length_c                   14.6664(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.1100(10)
_cell_angle_gamma                90
_cell_volume                     2804.97(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.14
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            245703
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10725
_reflns_number_gt                8992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.4795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10725
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.005
_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 0.52770(2) 0.74928(2) 0.29238(2) 0.00993(3) Uani 1 1 d . . . . .
O1 O 0.42638(8) 0.79611(3) 0.18326(5) 0.01253(13) Uani 1 1 d . . . . .
O2 O 0.63669(8) 0.67488(3) 0.29211(5) 0.01377(13) Uani 1 1 d . . . . .
N1 N 0.35175(9) 0.71475(4) 0.33361(6) 0.01111(14) Uani 1 1 d . . . . .
N2 N 0.59765(9) 0.79732(4) 0.42257(6) 0.01221(14) Uani 1 1 d . . . . .
C1 C 0.55715(11) 0.62293(4) 0.26093(7) 0.01180(16) Uani 1 1 d . . . . .
C2 C 0.60369(11) 0.57995(4) 0.20134(7) 0.01274(16) Uani 1 1 d . . . . .
C3 C 0.51672(12) 0.52654(5) 0.17043(7) 0.01518(17) Uani 1 1 d . . . . .
H3 H 0.548082 0.497826 0.130787 0.018 Uiso 1 1 calc R U . . .
C4 C 0.38648(12) 0.51321(5) 0.19470(7) 0.01549(17) Uani 1 1 d . . . . .
C5 C 0.34414(11) 0.55508(5) 0.25448(7) 0.01433(17) Uani 1 1 d . . . . .
H5 H 0.256256 0.546969 0.272530 0.017 Uiso 1 1 calc R U . . .
C6 C 0.42741(11) 0.60869(4) 0.28860(7) 0.01220(16) Uani 1 1 d . . . . .
C7 C 0.29485(14) 0.45570(5) 0.15715(8) 0.0209(2) Uani 1 1 d . . . . .
H7A H 0.267870 0.434971 0.209353 0.031 Uiso 1 1 calc R U . . .
H7B H 0.353598 0.427028 0.130305 0.031 Uiso 1 1 calc R U . . .
H7C H 0.203556 0.467732 0.107386 0.031 Uiso 1 1 calc R U . . .
C8 C 0.74441(12) 0.59259(5) 0.17053(7) 0.01515(17) Uani 1 1 d . . . . .
C9 C 0.71713(15) 0.64990(6) 0.10449(10) 0.0258(2) Uani 1 1 d . . . . .
H9A H 0.808488 0.659482 0.087346 0.039 Uiso 1 1 calc R U . . .
H9B H 0.690097 0.685763 0.137522 0.039 Uiso 1 1 calc R U . . .
H9C H 0.635413 0.640976 0.046521 0.039 Uiso 1 1 calc R U . . .
C10 C 0.78315(14) 0.53707(6) 0.11591(9) 0.0232(2) Uani 1 1 d . . . . .
H10A H 0.874241 0.546516 0.098374 0.035 Uiso 1 1 calc R U . . .
H10B H 0.700240 0.529441 0.058038 0.035 Uiso 1 1 calc R U . . .
H10C H 0.799695 0.499806 0.156469 0.035 Uiso 1 1 calc R U . . .
C11 C 0.88222(12) 0.60411(5) 0.25731(8) 0.01912(19) Uani 1 1 d . . . . .
H11A H 0.971705 0.608110 0.235845 0.029 Uiso 1 1 calc R U . . .
H11B H 0.894819 0.568923 0.301685 0.029 Uiso 1 1 calc R U . . .
H11C H 0.867773 0.642636 0.289575 0.029 Uiso 1 1 calc R U . . .
C12 C 0.38414(11) 0.64818(5) 0.36162(7) 0.01324(16) Uani 1 1 d . . . . .
H12A H 0.294368 0.629623 0.373665 0.016 Uiso 1 1 calc R U . . .
H12B H 0.466441 0.646699 0.422216 0.016 Uiso 1 1 calc R U . . .
C13 C 0.21579(11) 0.72017(5) 0.25086(7) 0.01283(16) Uani 1 1 d . . . . .
H13A H 0.128483 0.706594 0.271064 0.015 Uiso 1 1 calc R U . . .
H13B H 0.225463 0.690940 0.200719 0.015 Uiso 1 1 calc R U . . .
C14 C 0.18378(10) 0.78476(4) 0.20751(7) 0.01111(15) Uani 1 1 d . . . . .
C15 C 0.03989(11) 0.80841(5) 0.19438(7) 0.01334(16) Uani 1 1 d . . . . .
H15 H -0.027145 0.786272 0.220338 0.016 Uiso 1 1 calc R U . . .
C16 C -0.00806(11) 0.86330(5) 0.14452(7) 0.01441(17) Uani 1 1 d . . . . .
C17 C 0.09348(11) 0.89448(5) 0.10721(7) 0.01342(16) Uani 1 1 d . . . . .
H17 H 0.061323 0.931673 0.071814 0.016 Uiso 1 1 calc R U . . .
C18 C 0.23980(11) 0.87393(4) 0.11910(7) 0.01132(15) Uani 1 1 d . . . . .
C19 C 0.28785(10) 0.81762(4) 0.17166(6) 0.01026(15) Uani 1 1 d . . . . .
C20 C -0.16228(13) 0.88918(6) 0.13266(9) 0.0231(2) Uani 1 1 d . . . . .
H20A H -0.209325 0.899881 0.065535 0.035 Uiso 1 1 calc R U . . .
H20B H -0.154731 0.926713 0.172029 0.035 Uiso 1 1 calc R U . . .
H20C H -0.223176 0.857796 0.152708 0.035 Uiso 1 1 calc R U . . .
C21 C 0.34732(11) 0.91212(4) 0.07928(7) 0.01296(16) Uani 1 1 d . . . . .
C22 C 0.27100(13) 0.96952(5) 0.02264(9) 0.0203(2) Uani 1 1 d . . . . .
H22A H 0.343616 0.992515 -0.000934 0.030 Uiso 1 1 calc R U . . .
H22B H 0.233379 0.996712 0.064213 0.030 Uiso 1 1 calc R U . . .
H22C H 0.187336 0.955957 -0.031472 0.030 Uiso 1 1 calc R U . . .
C23 C 0.40969(12) 0.87315(5) 0.01145(7) 0.01608(18) Uani 1 1 d . . . . .
H23A H 0.482197 0.898136 -0.009374 0.024 Uiso 1 1 calc R U . . .
H23B H 0.327411 0.860696 -0.044274 0.024 Uiso 1 1 calc R U . . .
H23C H 0.459205 0.835781 0.044794 0.024 Uiso 1 1 calc R U . . .
C24 C 0.47830(12) 0.93560(5) 0.16287(7) 0.01621(18) Uani 1 1 d . . . . .
H24A H 0.545188 0.961376 0.138137 0.024 Uiso 1 1 calc R U . . .
H24B H 0.533956 0.899803 0.197477 0.024 Uiso 1 1 calc R U . . .
H24C H 0.439122 0.960556 0.206199 0.024 Uiso 1 1 calc R U . . .
C25 C 0.56464(12) 0.86548(5) 0.40938(7) 0.01625(18) Uani 1 1 d . . . . .
H25A H 0.455172 0.870834 0.381638 0.020 Uiso 1 1 calc R U . . .
H25B H 0.612863 0.881766 0.362483 0.020 Uiso 1 1 calc R U . . .
C26 C 0.61604(16) 0.90503(5) 0.49963(9) 0.0238(2) Uani 1 1 d . . . . .
H26A H 0.577924 0.947679 0.485608 0.036 Uiso 1 1 calc R U . . .
H26B H 0.725719 0.905854 0.522128 0.036 Uiso 1 1 calc R U . . .
H26C H 0.577516 0.886965 0.549142 0.036 Uiso 1 1 calc R U . . .
C27 C 0.75985(12) 0.78472(5) 0.46841(8) 0.01810(19) Uani 1 1 d . . . . .
H27A H 0.774007 0.739646 0.483327 0.022 Uiso 1 1 calc R U . . .
H27B H 0.793761 0.808077 0.529230 0.022 Uiso 1 1 calc R U . . .
C28 C 0.85503(14) 0.80338(7) 0.40519(10) 0.0295(3) Uani 1 1 d . . . . .
H28A H 0.957532 0.788194 0.433182 0.044 Uiso 1 1 calc R U . . .
H28B H 0.856012 0.848983 0.399808 0.044 Uiso 1 1 calc R U . . .
H28C H 0.813092 0.785049 0.341686 0.044 Uiso 1 1 calc R U . . .
C29 C 0.50605(12) 0.76739(5) 0.47851(7) 0.01391(16) Uani 1 1 d . . . . .
H29A H 0.501570 0.795517 0.531173 0.017 Uiso 1 1 calc R U . . .
H29B H 0.554851 0.728060 0.507024 0.017 Uiso 1 1 calc R U . . .
C30 C 0.34669(12) 0.75324(5) 0.41607(7) 0.01329(16) Uani 1 1 d . . . . .
H30A H 0.291366 0.730693 0.454053 0.016 Uiso 1 1 calc R U . . .
H30B H 0.293300 0.792804 0.393353 0.016 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
Zn1 O1 1.8900(7) . ?
Zn1 O2 1.8916(7) . ?
Zn1 N1 2.0494(8) . ?
Zn1 N2 2.0970(8) . ?
O1 C19 1.3368(11) . ?
O2 C1 1.3414(12) . ?
N1 C30 1.4756(13) . ?
N1 C13 1.4809(12) . ?
N1 C12 1.4898(13) . ?
N2 C27 1.4907(13) . ?
N2 C25 1.4926(13) . ?
N2 C29 1.4933(13) . ?
C1 C6 1.4202(14) . ?
C1 C2 1.4226(14) . ?
C2 C3 1.3990(14) . ?
C2 C8 1.5349(15) . ?
C3 C4 1.3943(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3905(15) . ?
C4 C7 1.5086(15) . ?
C5 C6 1.3946(14) . ?
C5 H5 0.9500 . ?
C6 C12 1.5101(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.5353(15) . ?
C8 C9 1.5375(16) . ?
C8 C11 1.5409(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5150(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3960(13) . ?
C14 C19 1.4205(13) . ?
C15 C16 1.3872(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.3968(14) . ?
C16 C20 1.5054(15) . ?
C17 C18 1.3975(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.4307(13) . ?
C18 C21 1.5376(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5366(14) . ?
C21 C23 1.5386(15) . ?
C21 C24 1.5397(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5252(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5151(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5315(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
O1 Zn1 O2 125.53(3) . . ?
O1 Zn1 N1 101.30(3) . . ?
O2 Zn1 N1 100.13(3) . . ?
O1 Zn1 N2 117.06(3) . . ?
O2 Zn1 N2 113.04(3) . . ?
N1 Zn1 N2 88.31(3) . . ?
C19 O1 Zn1 121.04(6) . . ?
C1 O2 Zn1 117.04(6) . . ?
C30 N1 C13 113.65(8) . . ?
C30 N1 C12 111.19(8) . . ?
C13 N1 C12 110.89(8) . . ?
C30 N1 Zn1 105.20(6) . . ?
C13 N1 Zn1 107.40(6) . . ?
C12 N1 Zn1 108.12(6) . . ?
C27 N2 C25 112.30(8) . . ?
C27 N2 C29 110.21(8) . . ?
C25 N2 C29 111.16(8) . . ?
C27 N2 Zn1 108.96(6) . . ?
C25 N2 Zn1 111.38(6) . . ?
C29 N2 Zn1 102.37(6) . . ?
O2 C1 C6 120.97(9) . . ?
O2 C1 C2 120.48(9) . . ?
C6 C1 C2 118.52(9) . . ?
C3 C2 C1 118.34(9) . . ?
C3 C2 C8 121.00(9) . . ?
C1 C2 C8 120.66(9) . . ?
C4 C3 C2 123.52(10) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 117.41(9) . . ?
C5 C4 C7 121.37(10) . . ?
C3 C4 C7 121.22(10) . . ?
C4 C5 C6 121.67(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.49(9) . . ?
C5 C6 C12 118.56(9) . . ?
C1 C6 C12 120.76(8) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C10 111.77(9) . . ?
C2 C8 C9 109.18(9) . . ?
C10 C8 C9 108.09(9) . . ?
C2 C8 C11 111.42(9) . . ?
C10 C8 C11 106.67(9) . . ?
C9 C8 C11 109.62(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 114.55(8) . . ?
N1 C12 H12A 108.6 . . ?
C6 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
C6 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 C14 115.55(8) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 120.37(9) . . ?
C15 C14 C13 116.90(8) . . ?
C19 C14 C13 122.38(8) . . ?
C16 C15 C14 121.92(9) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117.40(9) . . ?
C15 C16 C20 121.51(10) . . ?
C17 C16 C20 121.08(9) . . ?
C16 C17 C18 123.58(9) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 118.23(9) . . ?
C17 C18 C21 120.64(8) . . ?
C19 C18 C21 121.10(8) . . ?
O1 C19 C14 121.66(8) . . ?
O1 C19 C18 119.84(8) . . ?
C14 C19 C18 118.46(8) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 112.32(8) . . ?
C22 C21 C23 106.76(8) . . ?
C18 C21 C23 111.78(8) . . ?
C22 C21 C24 107.63(8) . . ?
C18 C21 C24 109.05(8) . . ?
C23 C21 C24 109.17(8) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 115.49(9) . . ?
N2 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N2 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
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 . . ?
N2 C27 C28 112.22(9) . . ?
N2 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
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 . . ?
N2 C29 C30 111.72(8) . . ?
N2 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N1 C30 C29 109.92(8) . . ?
N1 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N1 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?

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
O2 Zn1 O1 C19 134.88(7) . . . . ?
N1 Zn1 O1 C19 23.60(8) . . . . ?
N2 Zn1 O1 C19 -70.32(8) . . . . ?
O1 Zn1 O2 C1 -73.82(8) . . . . ?
N1 Zn1 O2 C1 38.02(7) . . . . ?
N2 Zn1 O2 C1 130.51(7) . . . . ?
Zn1 O2 C1 C6 -42.93(11) . . . . ?
Zn1 O2 C1 C2 138.82(8) . . . . ?
O2 C1 C2 C3 -179.81(9) . . . . ?
C6 C1 C2 C3 1.90(14) . . . . ?
O2 C1 C2 C8 -0.81(14) . . . . ?
C6 C1 C2 C8 -179.10(9) . . . . ?
C1 C2 C3 C4 0.17(15) . . . . ?
C8 C2 C3 C4 -178.82(9) . . . . ?
C2 C3 C4 C5 -1.38(15) . . . . ?
C2 C3 C4 C7 178.36(10) . . . . ?
C3 C4 C5 C6 0.46(15) . . . . ?
C7 C4 C5 C6 -179.28(10) . . . . ?
C4 C5 C6 C1 1.62(15) . . . . ?
C4 C5 C6 C12 -173.38(9) . . . . ?
O2 C1 C6 C5 178.92(9) . . . . ?
C2 C1 C6 C5 -2.80(14) . . . . ?
O2 C1 C6 C12 -6.18(14) . . . . ?
C2 C1 C6 C12 172.10(9) . . . . ?
C3 C2 C8 C10 -7.29(13) . . . . ?
C1 C2 C8 C10 173.74(9) . . . . ?
C3 C2 C8 C9 112.24(11) . . . . ?
C1 C2 C8 C9 -66.73(12) . . . . ?
C3 C2 C8 C11 -126.53(10) . . . . ?
C1 C2 C8 C11 54.50(12) . . . . ?
C30 N1 C12 C6 -166.20(8) . . . . ?
C13 N1 C12 C6 66.31(10) . . . . ?
Zn1 N1 C12 C6 -51.19(9) . . . . ?
C5 C6 C12 N1 -123.73(10) . . . . ?
C1 C6 C12 N1 61.28(12) . . . . ?
C30 N1 C13 C14 61.92(11) . . . . ?
C12 N1 C13 C14 -171.96(8) . . . . ?
Zn1 N1 C13 C14 -54.02(9) . . . . ?
N1 C13 C14 C15 -128.92(9) . . . . ?
N1 C13 C14 C19 57.94(13) . . . . ?
C19 C14 C15 C16 1.62(15) . . . . ?
C13 C14 C15 C16 -171.67(9) . . . . ?
C14 C15 C16 C17 0.15(15) . . . . ?
C14 C15 C16 C20 -178.60(10) . . . . ?
C15 C16 C17 C18 -1.25(15) . . . . ?
C20 C16 C17 C18 177.50(10) . . . . ?
C16 C17 C18 C19 0.55(15) . . . . ?
C16 C17 C18 C21 -177.57(9) . . . . ?
Zn1 O1 C19 C14 -31.77(12) . . . . ?
Zn1 O1 C19 C18 150.48(7) . . . . ?
C15 C14 C19 O1 179.94(9) . . . . ?
C13 C14 C19 O1 -7.16(14) . . . . ?
C15 C14 C19 C18 -2.28(14) . . . . ?
C13 C14 C19 C18 170.63(9) . . . . ?
C17 C18 C19 O1 179.04(9) . . . . ?
C21 C18 C19 O1 -2.84(13) . . . . ?
C17 C18 C19 C14 1.22(13) . . . . ?
C21 C18 C19 C14 179.33(8) . . . . ?
C17 C18 C21 C22 -3.77(13) . . . . ?
C19 C18 C21 C22 178.17(9) . . . . ?
C17 C18 C21 C23 -123.74(10) . . . . ?
C19 C18 C21 C23 58.19(12) . . . . ?
C17 C18 C21 C24 115.45(10) . . . . ?
C19 C18 C21 C24 -62.61(11) . . . . ?
C27 N2 C25 C26 -55.52(13) . . . . ?
C29 N2 C25 C26 68.48(12) . . . . ?
Zn1 N2 C25 C26 -178.05(8) . . . . ?
C25 N2 C27 C28 -66.27(12) . . . . ?
C29 N2 C27 C28 169.20(10) . . . . ?
Zn1 N2 C27 C28 57.62(11) . . . . ?
C27 N2 C29 C30 -154.46(8) . . . . ?
C25 N2 C29 C30 80.36(10) . . . . ?
Zn1 N2 C29 C30 -38.66(9) . . . . ?
C13 N1 C30 C29 -155.98(8) . . . . ?
C12 N1 C30 C29 78.05(10) . . . . ?
Zn1 N1 C30 C29 -38.76(9) . . . . ?
N2 C29 C30 N1 55.21(10) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.065




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