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

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

data_ZNpyridine480b
_database_code_depnum_ccdc_archive 'CCDC 2099173'
loop_
_audit_author_name
_audit_author_address
'Arimasa Matsumoto'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H62 N6 O2 Zn2'
_chemical_formula_weight         776.25

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.0737(12)
_cell_length_b                   19.301(2)
_cell_length_c                   23.277(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4525.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5222
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.92

_exptl_crystal_description       prysm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.097
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_process_details   
;
SADABS; Sheldrick 1996
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotational anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            20738
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.371
_diffrn_reflns_theta_max         24.485
_diffrn_reflns_theta_full        24.485
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7503
_reflns_number_gt                6473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Shelxle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material  
'Shelxle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_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)+(0.0441P)²+0.4886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7503
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.92733(6) 0.81597(3) 0.19542(3) 0.02415(16) Uani 1 1 d . . . . .
Zn2 Zn 0.81795(6) 0.66803(3) 0.20471(3) 0.02647(17) Uani 1 1 d . . . . .
C5 C 1.3691(6) 0.9380(3) 0.4382(3) 0.0331(14) Uani 1 1 d . . . . .
C19 C 0.7308(6) 0.8808(3) 0.0929(3) 0.0315(14) Uani 1 1 d . . . . .
H19 H 0.807367 0.855524 0.081631 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1556(5) 0.7631(3) 0.2909(2) 0.0275(13) Uani 1 1 d . . . . .
C13 C 0.5549(6) 1.1744(3) 0.0247(2) 0.0341(13) Uani 1 1 d . . . . .
C7 C 1.2633(6) 0.8590(3) 0.3585(2) 0.0284(13) Uani 1 1 d . . . . .
C8 C 0.7324(6) 0.8331(4) 0.2934(3) 0.0465(16) Uani 1 1 d . . . . .
H8 H 0.729554 0.784060 0.290011 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6393(5) 0.8482(3) 0.1280(2) 0.0272(13) Uani 1 1 d . . . . .
C17 C 0.6080(6) 0.9789(3) 0.0913(3) 0.0326(14) Uani 1 1 d . . . . .
C2 C 1.4279(7) 0.9754(3) 0.4880(3) 0.0418(15) Uani 1 1 d . . . . .
C15 C 0.5725(6) 1.1043(3) 0.0480(2) 0.0306(13) Uani 1 1 d . . . . .
C16 C 0.5890(6) 1.0481(3) 0.0688(2) 0.0322(14) Uani 1 1 d . . . . .
C11 C 0.6270(6) 1.1801(3) -0.0340(3) 0.0429(16) Uani 1 1 d . . . . .
H11A H 0.722902 1.175511 -0.028185 0.064 Uiso 1 1 calc R U . . .
H11B H 0.607641 1.225223 -0.051410 0.064 Uiso 1 1 calc R U . . .
H11C H 0.595889 1.143121 -0.059553 0.064 Uiso 1 1 calc R U . . .
C6 C 1.3223(6) 0.9058(3) 0.4003(2) 0.0300(13) Uani 1 1 d . . . . .
N7 N 0.8127(5) 0.8678(2) 0.2585(2) 0.0310(11) Uani 1 1 d . . . . .
C14 C 0.4079(6) 1.1873(4) 0.0146(3) 0.0512(18) Uani 1 1 d . . . . .
H14A H 0.372662 1.151924 -0.011380 0.077 Uiso 1 1 calc R U . . .
H14B H 0.395661 1.233267 -0.002520 0.077 Uiso 1 1 calc R U . . .
H14C H 0.360531 1.185174 0.051381 0.077 Uiso 1 1 calc R U . . .
C9 C 1.2881(5) 0.7809(3) 0.2877(3) 0.0342(14) Uani 1 1 d . . . . .
H9 H 1.341996 0.757827 0.260247 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5343(6) 0.8893(3) 0.1451(3) 0.0429(16) Uani 1 1 d . . . . .
H18 H 0.471221 0.870070 0.170906 0.051 Uiso 1 1 calc R U . . .
C1 C 1.5490(8) 0.9351(4) 0.5093(3) 0.063(2) Uani 1 1 d . . . . .
H1A H 1.520880 0.889450 0.523228 0.094 Uiso 1 1 calc R U . . .
H1B H 1.591472 0.960688 0.540673 0.094 Uiso 1 1 calc R U . . .
H1C H 1.612278 0.929249 0.477697 0.094 Uiso 1 1 calc R U . . .
C4 C 1.3274(8) 0.9792(5) 0.5365(3) 0.074(3) Uani 1 1 d . . . . .
H4A H 1.254941 1.010405 0.525530 0.112 Uiso 1 1 calc R U . . .
H4B H 1.370696 0.996726 0.571230 0.112 Uiso 1 1 calc R U . . .
H4C H 1.291519 0.932828 0.543928 0.112 Uiso 1 1 calc R U . . .
C12 C 0.6112(7) 1.2262(3) 0.0657(3) 0.0506(19) Uani 1 1 d . . . . .
H12A H 0.561318 1.224629 0.101860 0.076 Uiso 1 1 calc R U . . .
H12B H 0.604539 1.272716 0.049068 0.076 Uiso 1 1 calc R U . . .
H12C H 0.704585 1.215253 0.073189 0.076 Uiso 1 1 calc R U . . .
C3 C 1.4742(8) 1.0465(3) 0.4691(3) 0.062(2) Uani 1 1 d . . . . .
H3A H 1.536994 1.041720 0.437202 0.093 Uiso 1 1 calc R U . . .
H3B H 1.517850 1.069881 0.501333 0.093 Uiso 1 1 calc R U . . .
H3C H 1.397570 1.073897 0.456545 0.093 Uiso 1 1 calc R U . . .
O2 O 0.7829(3) 0.75676(17) 0.16170(16) 0.0276(9) Uani 1 1 d . . . . .
O1 O 0.9651(3) 0.72655(17) 0.23665(15) 0.0247(9) Uani 1 1 d . . . . .
N6 N 0.9311(5) 0.6139(2) 0.14204(19) 0.0279(10) Uani 1 1 d . . . . .
N3 N 1.3444(4) 0.8283(3) 0.32075(19) 0.0353(12) Uani 1 1 d . . . . .
N4 N 1.1321(4) 0.8502(2) 0.3629(2) 0.0295(11) Uani 1 1 d . . . . .
N2 N 0.7178(5) 0.9455(2) 0.0740(2) 0.0294(11) Uani 1 1 d . . . . .
N1 N 0.5160(5) 0.9544(3) 0.1273(2) 0.0400(13) Uani 1 1 d . . . . .
C32 C 0.9169(6) 0.5455(3) 0.1335(3) 0.0415(16) Uani 1 1 d . . . . .
H32 H 0.852234 0.521149 0.155308 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0811(6) 0.8015(3) 0.3292(2) 0.0280(12) Uani 1 1 d . . . . .
H21 H 0.988444 0.792695 0.331439 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6510(6) 0.7734(3) 0.1473(3) 0.0328(14) Uani 1 1 d . . . . .
H22 H 0.594180 0.766663 0.182101 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8152(7) 0.9361(3) 0.2637(3) 0.0485(17) Uani 1 1 d . . . . .
H24 H 0.871710 0.962082 0.239134 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0252(6) 0.6456(3) 0.1116(2) 0.0385(16) Uani 1 1 d . . . . .
H28 H 1.037714 0.693963 0.117119 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0896(6) 0.5425(3) 0.0635(3) 0.0407(16) Uani 1 1 d . . . . .
H30 H 1.143623 0.518052 0.036865 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9927(7) 0.5094(3) 0.0944(3) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.977690 0.461268 0.088806 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7388(9) 0.9711(4) 0.3037(4) 0.071(2) Uani 1 1 d . . . . .
H25 H 0.743468 1.020118 0.306563 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6569(8) 0.9345(5) 0.3388(4) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.602979 0.957741 0.366187 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6531(7) 0.8641(4) 0.3343(3) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.597505 0.837151 0.358530 0.070 Uiso 1 1 calc R U . . .
C29 C 1.1057(6) 0.6119(3) 0.0723(3) 0.0420(16) Uani 1 1 d . . . . .
H29 H 1.171599 0.636823 0.051634 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0924(6) 0.7063(3) 0.2540(2) 0.0327(14) Uani 1 1 d . . . . .
H33 H 1.147910 0.700775 0.218717 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0913(7) 0.6362(3) 0.2858(3) 0.0490(19) Uani 1 1 d . . . . .
H34 H 1.051759 0.601667 0.258764 0.059 Uiso 1 1 calc R U . . .
C35 C 1.2347(7) 0.6115(4) 0.2986(4) 0.067(2) Uani 1 1 d . . . . .
H35A H 1.274775 0.641710 0.327631 0.101 Uiso 1 1 calc R U . . .
H35B H 1.287473 0.613405 0.263244 0.101 Uiso 1 1 calc R U . . .
H35C H 1.232443 0.563788 0.312912 0.101 Uiso 1 1 calc R U . . .
C38 C 0.6030(7) 0.7229(3) 0.0998(3) 0.051(2) Uani 1 1 d . . . . .
H38 H 0.616081 0.675039 0.115112 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6851(10) 0.7277(4) 0.0446(3) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.661216 0.770004 0.023684 0.105 Uiso 1 1 calc R U . . .
H37B H 0.667015 0.687239 0.020386 0.105 Uiso 1 1 calc R U . . .
H37C H 0.779771 0.728960 0.054279 0.105 Uiso 1 1 calc R U . . .
C39 C 0.4552(8) 0.7309(4) 0.0883(5) 0.097(4) Uani 1 1 d . . . . .
H39A H 0.437588 0.777206 0.072937 0.145 Uiso 1 1 calc R U . . .
H39B H 0.406056 0.724604 0.124299 0.145 Uiso 1 1 calc R U . . .
H39C H 0.426765 0.695870 0.060434 0.145 Uiso 1 1 calc R U . . .
C43 C 1.0585(6) 0.8773(3) 0.1546(2) 0.0350(14) Uani 1 1 d . . . . .
H43 H 1.005384 0.911601 0.132092 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6920(6) 0.6086(3) 0.2491(3) 0.0403(15) Uani 1 1 d . . . . .
H40 H 0.747501 0.570938 0.266245 0.048 Uiso 1 1 calc R U . . .
C44 C 1.1497(6) 0.9190(4) 0.1939(3) 0.0543(19) Uani 1 1 d . . . . .
H44A H 1.205588 0.887349 0.216183 0.081 Uiso 1 1 calc R U . . .
H44B H 1.096022 0.947205 0.220073 0.081 Uiso 1 1 calc R U . . .
H44C H 1.206172 0.949381 0.170565 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6239(7) 0.6451(3) 0.3007(3) 0.0545(19) Uani 1 1 d . . . . .
H41A H 0.570363 0.683953 0.286691 0.082 Uiso 1 1 calc R U . . .
H41B H 0.691742 0.662290 0.327246 0.082 Uiso 1 1 calc R U . . .
H41C H 0.566438 0.611933 0.320716 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5880(7) 0.5724(4) 0.2143(3) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.541251 0.538830 0.238474 0.088 Uiso 1 1 calc R U . . .
H42B H 0.630211 0.548256 0.182053 0.088 Uiso 1 1 calc R U . . .
H42C H 0.524623 0.606544 0.199455 0.088 Uiso 1 1 calc R U . . .
C45 C 1.1389(8) 0.8371(4) 0.1120(4) 0.071(3) Uani 1 1 d . . . . .
H45A H 1.199698 0.868534 0.091920 0.107 Uiso 1 1 calc R U . . .
H45B H 1.079543 0.815132 0.084041 0.107 Uiso 1 1 calc R U . . .
H45C H 1.190184 0.801386 0.132041 0.107 Uiso 1 1 calc R U . . .
C46 C 1.0064(8) 0.6360(4) 0.3385(3) 0.066(2) Uani 1 1 d . . . . .
H46A H 1.045934 0.666310 0.367621 0.099 Uiso 1 1 calc R U . . .
H46B H 1.000384 0.588692 0.353619 0.099 Uiso 1 1 calc R U . . .
H46C H 0.917397 0.652754 0.328814 0.099 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 2.009(3) . ?
Zn1 O1 2.011(3) . ?
Zn1 C43 2.012(6) . ?
Zn1 N7 2.119(5) . ?
Zn1 Zn2 3.0681(8) . ?
Zn2 C40 1.999(6) . ?
Zn2 O1 2.007(3) . ?
Zn2 O2 2.015(3) . ?
Zn2 N6 2.126(5) . ?
C5 C6 1.177(8) . ?
C5 C2 1.488(8) . ?
C19 N2 1.330(7) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C10 C9 1.380(8) . ?
C10 C21 1.381(7) . ?
C10 C33 1.530(7) . ?
C13 C15 1.470(7) . ?
C13 C12 1.495(8) . ?
C13 C14 1.519(8) . ?
C13 C11 1.551(9) . ?
C7 N4 1.337(7) . ?
C7 N3 1.339(7) . ?
C7 C6 1.454(8) . ?
C8 N7 1.328(7) . ?
C8 C27 1.379(9) . ?
C8 H8 0.9500 . ?
C20 C18 1.380(8) . ?
C20 C22 1.516(8) . ?
C17 N1 1.338(7) . ?
C17 N2 1.341(7) . ?
C17 C16 1.445(8) . ?
C2 C3 1.515(9) . ?
C2 C4 1.518(10) . ?
C2 C1 1.530(10) . ?
C15 C16 1.200(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N7 C24 1.324(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 N3 1.322(7) . ?
C9 H9 0.9500 . ?
C18 N1 1.336(7) . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O2 C22 1.408(7) . ?
O1 C33 1.400(6) . ?
N6 C28 1.333(7) . ?
N6 C32 1.342(7) . ?
N4 C21 1.328(7) . ?
C32 C31 1.378(9) . ?
C32 H32 0.9500 . ?
C21 H21 0.9500 . ?
C22 C38 1.551(9) . ?
C22 H22 1.0000 . ?
C24 C25 1.384(9) . ?
C24 H24 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C30 C29 1.364(8) . ?
C30 C31 1.372(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C25 C26 1.358(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C33 C34 1.542(8) . ?
C33 H33 1.0000 . ?
C34 C46 1.495(10) . ?
C34 C35 1.550(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C39 1.520(10) . ?
C38 C37 1.531(11) . ?
C38 H38 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C43 C45 1.497(9) . ?
C43 C44 1.527(8) . ?
C43 H43 1.0000 . ?
C40 C42 1.497(9) . ?
C40 C41 1.552(9) . ?
C40 H40 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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 80.53(14) . . ?
O2 Zn1 C43 128.7(2) . . ?
O1 Zn1 C43 127.3(2) . . ?
O2 Zn1 N7 98.31(17) . . ?
O1 Zn1 N7 100.27(16) . . ?
C43 Zn1 N7 114.0(2) . . ?
O2 Zn1 Zn2 40.39(10) . . ?
O1 Zn1 Zn2 40.16(10) . . ?
C43 Zn1 Zn2 144.71(17) . . ?
N7 Zn1 Zn2 101.25(13) . . ?
C40 Zn2 O1 126.9(2) . . ?
C40 Zn2 O2 129.3(2) . . ?
O1 Zn2 O2 80.50(14) . . ?
C40 Zn2 N6 114.4(2) . . ?
O1 Zn2 N6 97.75(16) . . ?
O2 Zn2 N6 99.82(16) . . ?
C40 Zn2 Zn1 143.00(18) . . ?
O1 Zn2 Zn1 40.26(10) . . ?
O2 Zn2 Zn1 40.26(10) . . ?
N6 Zn2 Zn1 102.50(12) . . ?
C6 C5 C2 177.0(6) . . ?
N2 C19 C20 123.9(5) . . ?
N2 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C9 C10 C21 115.2(5) . . ?
C9 C10 C33 123.5(5) . . ?
C21 C10 C33 121.3(5) . . ?
C15 C13 C12 109.5(5) . . ?
C15 C13 C14 109.0(5) . . ?
C12 C13 C14 111.0(5) . . ?
C15 C13 C11 109.5(5) . . ?
C12 C13 C11 109.8(5) . . ?
C14 C13 C11 108.0(5) . . ?
N4 C7 N3 126.7(5) . . ?
N4 C7 C6 115.6(5) . . ?
N3 C7 C6 117.7(5) . . ?
N7 C8 C27 123.8(7) . . ?
N7 C8 H8 118.1 . . ?
C27 C8 H8 118.1 . . ?
C18 C20 C19 114.7(5) . . ?
C18 C20 C22 121.4(5) . . ?
C19 C20 C22 123.8(5) . . ?
N1 C17 N2 126.1(5) . . ?
N1 C17 C16 117.5(5) . . ?
N2 C17 C16 116.4(5) . . ?
C5 C2 C3 109.6(5) . . ?
C5 C2 C4 109.7(6) . . ?
C3 C2 C4 112.2(6) . . ?
C5 C2 C1 108.9(5) . . ?
C3 C2 C1 108.0(6) . . ?
C4 C2 C1 108.4(6) . . ?
C16 C15 C13 177.6(6) . . ?
C15 C16 C17 177.3(6) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 C7 172.9(6) . . ?
C24 N7 C8 117.3(6) . . ?
C24 N7 Zn1 121.6(4) . . ?
C8 N7 Zn1 121.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C9 C10 123.8(5) . . ?
N3 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
N1 C18 C20 123.9(6) . . ?
N1 C18 H18 118.1 . . ?
C20 C18 H18 118.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C22 O2 Zn1 130.3(3) . . ?
C22 O2 Zn2 118.5(3) . . ?
Zn1 O2 Zn2 99.35(16) . . ?
C33 O1 Zn2 128.8(3) . . ?
C33 O1 Zn1 123.4(3) . . ?
Zn2 O1 Zn1 99.58(15) . . ?
C28 N6 C32 116.7(5) . . ?
C28 N6 Zn2 121.4(4) . . ?
C32 N6 Zn2 121.8(4) . . ?
C9 N3 C7 115.2(5) . . ?
C21 N4 C7 115.3(5) . . ?
C19 N2 C17 115.7(5) . . ?
C18 N1 C17 115.6(5) . . ?
N6 C32 C31 122.4(6) . . ?
N6 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N4 C21 C10 123.5(5) . . ?
N4 C21 H21 118.3 . . ?
C10 C21 H21 118.3 . . ?
O2 C22 C20 111.1(4) . . ?
O2 C22 C38 108.7(5) . . ?
C20 C22 C38 111.2(5) . . ?
O2 C22 H22 108.6 . . ?
C20 C22 H22 108.6 . . ?
C38 C22 H22 108.6 . . ?
N7 C24 C25 122.5(7) . . ?
N7 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
N6 C28 C29 123.5(5) . . ?
N6 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C29 C30 C31 117.6(6) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C8 118.0(7) . . ?
C26 C27 H27 121.0 . . ?
C8 C27 H27 121.0 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O1 C33 C10 110.1(4) . . ?
O1 C33 C34 112.1(5) . . ?
C10 C33 C34 111.2(4) . . ?
O1 C33 H33 107.7 . . ?
C10 C33 H33 107.7 . . ?
C34 C33 H33 107.7 . . ?
C46 C34 C33 113.6(5) . . ?
C46 C34 C35 112.0(6) . . ?
C33 C34 C35 110.8(6) . . ?
C46 C34 H34 106.6 . . ?
C33 C34 H34 106.6 . . ?
C35 C34 H34 106.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C38 C37 112.1(7) . . ?
C39 C38 C22 111.5(7) . . ?
C37 C38 C22 113.1(5) . . ?
C39 C38 H38 106.5 . . ?
C37 C38 H38 106.5 . . ?
C22 C38 H38 106.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C43 C44 110.2(6) . . ?
C45 C43 Zn1 111.4(4) . . ?
C44 C43 Zn1 115.0(4) . . ?
C45 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
Zn1 C43 H43 106.6 . . ?
C42 C40 C41 108.7(5) . . ?
C42 C40 Zn2 115.6(4) . . ?
C41 C40 Zn2 114.9(4) . . ?
C42 C40 H40 105.6 . . ?
C41 C40 H40 105.6 . . ?
Zn2 C40 H40 105.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_RAZ_hex09017_0m_xp
_database_code_depnum_ccdc_archive 'CCDC 2099174'
loop_
_audit_author_name
_audit_author_address
'Arimasa Matsumoto'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C14H19N2OZnC3H7)2  (C4H8O)2 (C6H14Zn)3'
_chemical_formula_sum            'C60 H110 N4 O4 Zn5'
_chemical_formula_weight         1278.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.823(5)
_cell_length_b                   13.099(6)
_cell_length_c                   14.027(7)
_cell_angle_alpha                66.034(5)
_cell_angle_beta                 78.752(6)
_cell_angle_gamma                67.832(5)
_cell_volume                     1680.7(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4718
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.801
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_process_details   
;
SADABS; Sheldrick 1996
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotational anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            13899
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7439
_reflns_number_gt                4716
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Shelxle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material  
'Shelxle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_refine_special_details          
;

 coordinated THF and iPr in iPr2Zn is highly disordered.
 Thees disordered part was refined with SADI,DFIX,ISOR, EADP restraints and constraints

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1985P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7439
_refine_ls_number_parameters     372
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.3064
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.077
_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 0.88418(6) 0.03617(5) 0.43519(6) 0.0454(3) Uani 1 1 d . . . . .
C1 C 0.9646(5) 0.2242(5) 0.4575(5) 0.0451(14) Uani 1 1 d . . . . .
H1 H 0.903776 0.228324 0.520440 0.054 Uiso 1 1 calc R U . . .
Zn2 Zn 0.52922(8) 0.65596(7) 0.28448(8) 0.0618(3) Uani 1 1 d . . . . .
C2 C 1.0890(6) 0.2506(5) 0.4675(6) 0.0533(17) Uani 1 1 d . . . . .
H2 H 1.132348 0.189789 0.533547 0.064 Uiso 1 1 calc R U . . .
Zn3 Zn 0.000000 0.500000 0.000000 0.1280(9) Uani 1 2 d S . P A .
C3 C 1.1912(7) 0.2430(7) 0.3766(7) 0.072(2) Uani 1 1 d . . . . .
H3A H 1.266287 0.263358 0.383994 0.107 Uiso 1 1 calc R U . . .
H3B H 1.149150 0.298500 0.310649 0.107 Uiso 1 1 calc R U . . .
H3C H 1.223926 0.162184 0.376840 0.107 Uiso 1 1 calc R U . . .
N1 N 0.7060(5) 0.4885(5) 0.2839(4) 0.0496(12) Uani 1 1 d . . . . .
N2 N 0.8443(6) 0.3797(6) 0.1812(5) 0.0591(15) Uani 1 1 d . . . . .
C5 C 0.8857(6) 0.3121(5) 0.3624(5) 0.0436(13) Uani 1 1 d . . . . .
C6 C 0.9135(6) 0.3034(6) 0.2654(6) 0.0526(16) Uani 1 1 d . . . . .
H6 H 0.987323 0.238249 0.258001 0.063 Uiso 1 1 calc R U . . .
C4 C 1.0460(9) 0.3733(6) 0.4753(8) 0.082(3) Uani 1 1 d . . . . .
H4A H 1.122250 0.383250 0.494100 0.123 Uiso 1 1 calc R U . . .
H4B H 0.973504 0.379884 0.528868 0.123 Uiso 1 1 calc R U . . .
H4C H 1.015036 0.435034 0.407727 0.123 Uiso 1 1 calc R U . . .
C7 C 0.7776(6) 0.4105(6) 0.3656(6) 0.0525(16) Uani 1 1 d . . . . .
H7 H 0.753573 0.422746 0.429977 0.063 Uiso 1 1 calc R U . . .
O1 O 1.0033(4) 0.1075(3) 0.4600(4) 0.0485(11) Uani 1 1 d . . . . .
C15 C 0.3809(9) 0.5931(7) 0.3517(6) 0.085(3) Uani 1 1 d D . . . .
H15A H 0.310317 0.649534 0.381184 0.102 Uiso 0.538(9) 1 calc R U P A 1
H15B H 0.350429 0.620888 0.411727 0.102 Uiso 0.462(9) 1 calc R U P A 2
C14 C 0.3966(11) 0.7880(11) -0.0246(10) 0.118(4) Uani 1 1 d . . . . .
H14A H 0.351530 0.733558 0.025301 0.177 Uiso 1 1 calc R U . . .
H14B H 0.341598 0.840586 -0.085047 0.177 Uiso 1 1 calc R U . . .
H14C H 0.409789 0.835406 0.009059 0.177 Uiso 1 1 calc R U . . .
C13 C 0.6128(13) 0.8009(10) -0.1271(8) 0.100(3) Uani 1 1 d . . . . .
H13A H 0.704079 0.750958 -0.137852 0.150 Uiso 1 1 calc R U . . .
H13B H 0.614865 0.850245 -0.090773 0.150 Uiso 1 1 calc R U . . .
H13C H 0.573306 0.851831 -0.194914 0.150 Uiso 1 1 calc R U . . .
C12 C 0.5194(18) 0.6568(11) -0.1328(11) 0.142(6) Uani 1 1 d . . . . .
H12A H 0.605291 0.594850 -0.134486 0.212 Uiso 1 1 calc R U . . .
H12B H 0.499935 0.715317 -0.203629 0.212 Uiso 1 1 calc R U . . .
H12C H 0.448658 0.621121 -0.105635 0.212 Uiso 1 1 calc R U . . .
C11 C 0.5264(12) 0.7200(8) -0.0592(7) 0.084(3) Uani 1 1 d . . . . .
C10 C 0.6021(10) 0.6293(7) 0.0313(7) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.6666(8) 0.5550(6) 0.1062(6) 0.0584(17) Uani 1 1 d . . . . .
C8 C 0.7433(7) 0.4705(5) 0.1941(5) 0.0504(15) Uani 1 1 d . . . . .
O2 O 1.0016(4) 0.0016(5) 0.2982(4) 0.0617(13) Uani 1 1 d . . . . .
C19 C 0.7329(11) 0.7387(9) 0.3052(10) 0.100(4) Uani 1 1 d . . . . .
H19A H 0.770918 0.802860 0.278796 0.150 Uiso 1 1 calc R U . . .
H19B H 0.801623 0.666010 0.300698 0.150 Uiso 1 1 calc R U . . .
H19C H 0.701140 0.725512 0.378251 0.150 Uiso 1 1 calc R U . . .
C28 C 0.6913(5) 0.1137(5) 0.4085(6) 0.0523(16) Uani 1 1 d . . . . .
H28 H 0.681859 0.188277 0.345896 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6270(6) 0.0404(6) 0.3840(7) 0.0624(19) Uani 1 1 d . . . . .
H29A H 0.530652 0.082287 0.377644 0.094 Uiso 1 1 calc R U . . .
H29B H 0.642542 -0.037210 0.440671 0.094 Uiso 1 1 calc R U . . .
H29C H 0.666899 0.029818 0.318282 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6110(6) 0.1495(6) 0.4992(8) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.519470 0.199296 0.478801 0.109 Uiso 1 1 calc R U . . .
H30B H 0.652808 0.193858 0.516704 0.109 Uiso 1 1 calc R U . . .
H30C H 0.609352 0.078268 0.560144 0.109 Uiso 1 1 calc R U . . .
C18 C 0.6178(12) 0.7722(9) 0.2407(11) 0.112(4) Uani 1 1 d . . . . .
H18A H 0.668242 0.759546 0.176383 0.135 Uiso 0.538(9) 1 calc R U P A 1
H18B H 0.550785 0.826051 0.274489 0.135 Uiso 0.462(9) 1 calc R U P A 2
C16A C 0.425(3) 0.4719(12) 0.4354(17) 0.121(7) Uani 0.538(9) 1 d D U P A 1
H16A H 0.350726 0.440020 0.456577 0.181 Uiso 0.538(9) 1 calc R U P A 1
H16B H 0.450679 0.477211 0.495922 0.181 Uiso 0.538(9) 1 calc R U P A 1
H16C H 0.500965 0.419329 0.408429 0.181 Uiso 0.538(9) 1 calc R U P A 1
C17A C 0.328(2) 0.5877(18) 0.2632(11) 0.114(5) Uani 0.538(9) 1 d D U P A 1
H17A H 0.299243 0.666952 0.208878 0.171 Uiso 0.538(9) 1 calc R U P A 1
H17B H 0.397654 0.533325 0.233939 0.171 Uiso 0.538(9) 1 calc R U P A 1
H17C H 0.251055 0.559426 0.289199 0.171 Uiso 0.538(9) 1 calc R U P A 1
C16B C 0.407(3) 0.4620(10) 0.404(3) 0.121(7) Uani 0.462(9) 1 d D . P A 2
H16D H 0.486585 0.424819 0.444130 0.181 Uiso 0.462(9) 1 calc R U P A 2
H16E H 0.329685 0.447717 0.450065 0.181 Uiso 0.462(9) 1 calc R U P A 2
H16F H 0.420209 0.427985 0.350074 0.181 Uiso 0.462(9) 1 calc R U P A 2
C17B C 0.2583(16) 0.6508(19) 0.2892(16) 0.114(5) Uani 0.462(9) 1 d D . P A 2
H17D H 0.242051 0.736256 0.255606 0.171 Uiso 0.462(9) 1 calc R U P A 2
H17E H 0.271741 0.617074 0.235611 0.171 Uiso 0.462(9) 1 calc R U P A 2
H17F H 0.181217 0.636805 0.335602 0.171 Uiso 0.462(9) 1 calc R U P A 2
C20A C 0.552(2) 0.8931(14) 0.199(2) 0.111(7) Uani 0.538(9) 1 d . U P A 1
H20A H 0.478513 0.909102 0.158363 0.167 Uiso 0.538(9) 1 calc R U P A 1
H20B H 0.516137 0.923081 0.256202 0.167 Uiso 0.538(9) 1 calc R U P A 1
H20C H 0.614608 0.932610 0.154132 0.167 Uiso 0.538(9) 1 calc R U P A 1
C20B C 0.614(2) 0.8599(17) 0.1376(14) 0.072(5) Uani 0.462(9) 1 d . U P A 2
H20D H 0.534471 0.873435 0.104249 0.108 Uiso 0.462(9) 1 calc R U P A 2
H20E H 0.609659 0.934021 0.141715 0.108 Uiso 0.462(9) 1 calc R U P A 2
H20F H 0.694183 0.832225 0.096363 0.108 Uiso 0.462(9) 1 calc R U P A 2
C25 C -0.0062(12) 0.6052(9) 0.0676(7) 0.102(3) Uani 1 1 d D U . . .
H25A H -0.070905 0.592503 0.129241 0.123 Uiso 0.538(9) 1 calc R U P A 1
H25B H 0.086998 0.602501 0.040102 0.123 Uiso 0.462(9) 1 calc R U P A 2
C27 C -0.0582(15) 0.7350(10) -0.0006(10) 0.140(5) Uani 1 1 d D U . . .
H27A H -0.029675 0.781232 0.025414 0.210 Uiso 1 1 calc R U . . .
H27B H -0.156022 0.762021 0.001082 0.210 Uiso 1 1 calc R U . . .
H27C H -0.022662 0.745830 -0.072588 0.210 Uiso 1 1 calc R U . . .
C26A C 0.1285(17) 0.5729(18) 0.1104(18) 0.116(6) Uani 0.538(9) 1 d D U P A 1
H26A H 0.159303 0.488509 0.154105 0.175 Uiso 0.538(9) 1 calc R U P A 1
H26B H 0.193844 0.589408 0.052124 0.175 Uiso 0.538(9) 1 calc R U P A 1
H26C H 0.118842 0.620067 0.152276 0.175 Uiso 0.538(9) 1 calc R U P A 1
C26B C 0.037(3) 0.558(2) 0.1790(12) 0.116(6) Uani 0.462(9) 1 d D . P A 2
H26D H 0.066820 0.471112 0.206539 0.175 Uiso 0.462(9) 1 calc R U P A 2
H26E H 0.110802 0.584067 0.179080 0.175 Uiso 0.462(9) 1 calc R U P A 2
H26F H -0.038327 0.588017 0.222896 0.175 Uiso 0.462(9) 1 calc R U P A 2
C22A C 1.0809(14) -0.1043(14) 0.1854(14) 0.085(4) Uani 0.538(9) 1 d D U P A 1
H22A H 1.068594 -0.109683 0.119712 0.102 Uiso 0.538(9) 1 calc R U P A 1
H22B H 1.111830 -0.184316 0.239938 0.102 Uiso 0.538(9) 1 calc R U P A 1
C23A C 1.1813(17) -0.0215(15) 0.1679(12) 0.084(4) Uani 0.538(9) 1 d D U P A 1
H23A H 1.277242 -0.063741 0.157156 0.101 Uiso 0.538(9) 1 calc R U P A 1
H23B H 1.152493 0.057501 0.111673 0.101 Uiso 0.538(9) 1 calc R U P A 1
C24A C 1.145(4) -0.017(2) 0.2757(12) 0.050(3) Uani 0.538(9) 1 d D U P A 1
H24A H 1.197332 -0.092509 0.327807 0.060 Uiso 0.538(9) 1 calc R U P A 1
H24B H 1.166505 0.048210 0.279433 0.060 Uiso 0.538(9) 1 calc R U P A 1
C21A C 0.9596(19) -0.0211(17) 0.2209(17) 0.075(4) Uani 0.538(9) 1 d D U P A 1
H21A H 0.923817 0.053530 0.161460 0.090 Uiso 0.538(9) 1 calc R U P A 1
H21B H 0.888955 -0.057830 0.250760 0.090 Uiso 0.538(9) 1 calc R U P A 1
C22B C 1.0501(15) -0.0220(18) 0.1361(14) 0.085(4) Uani 0.462(9) 1 d D . P A 2
H22C H 1.053046 0.044366 0.069443 0.102 Uiso 0.462(9) 1 calc R U P A 2
H22D H 1.037219 -0.084831 0.120994 0.102 Uiso 0.462(9) 1 calc R U P A 2
C23B C 1.1949(17) -0.0766(19) 0.2011(13) 0.084(4) Uani 0.462(9) 1 d D . P A 2
H23C H 1.234327 -0.163795 0.222419 0.101 Uiso 0.462(9) 1 calc R U P A 2
H23D H 1.261949 -0.039991 0.157733 0.101 Uiso 0.462(9) 1 calc R U P A 2
C24B C 1.145(5) -0.040(2) 0.2944(14) 0.050(3) Uani 0.462(9) 1 d D . P A 2
H24C H 1.177593 -0.108979 0.359151 0.060 Uiso 0.462(9) 1 calc R U P A 2
H24D H 1.177838 0.022895 0.288490 0.060 Uiso 0.462(9) 1 calc R U P A 2
C21B C 0.940(2) 0.020(2) 0.2092(17) 0.075(4) Uani 0.462(9) 1 d D . P A 2
H21C H 0.888651 0.104749 0.174901 0.090 Uiso 0.462(9) 1 calc R U P A 2
H21D H 0.877606 -0.025931 0.230018 0.090 Uiso 0.462(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.977(4) 2_756 ?
Zn1 C28 1.981(6) . ?
Zn1 O1 2.002(4) . ?
Zn1 O2 2.198(5) . ?
Zn1 Zn1 3.0124(17) 2_756 ?
C1 O1 1.411(6) . ?
C1 C5 1.513(9) . ?
C1 C2 1.555(8) . ?
C1 H1 1.0000 . ?
Zn2 C18 1.931(9) . ?
Zn2 C15 1.980(10) . ?
Zn2 N1 2.305(5) . ?
C2 C3 1.526(11) . ?
C2 C4 1.540(8) . ?
C2 H2 1.0000 . ?
Zn3 C25 1.942(8) 2_565 ?
Zn3 C25 1.942(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N1 C7 1.326(9) . ?
N1 C8 1.332(8) . ?
N2 C8 1.327(8) . ?
N2 C6 1.333(9) . ?
C5 C6 1.376(9) . ?
C5 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C15 C17A 1.503(10) . ?
C15 C17B 1.503(10) . ?
C15 C16B 1.503(10) . ?
C15 C16A 1.503(10) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C14 C11 1.464(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 C11 1.577(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.591(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C10 1.463(13) . ?
C10 C9 1.216(11) . ?
C9 C8 1.426(11) . ?
O2 C21B 1.42(3) . ?
O2 C21A 1.42(3) . ?
O2 C24B 1.43(5) . ?
O2 C24A 1.47(4) . ?
C19 C18 1.506(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 C30 1.529(10) . ?
C28 C29 1.545(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18 C20A 1.384(19) . ?
C18 C20B 1.43(2) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C25 C27 1.513(9) . ?
C25 C26B 1.524(8) . ?
C25 C26A 1.528(8) . ?
C25 H25A 1.0000 . ?
C25 H25B 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C22A C21A 1.505(9) . ?
C22A C23A 1.727(15) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.505(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22B C21B 1.505(9) . ?
C22B C23B 1.727(15) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.505(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 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 C28 136.7(2) 2_756 . ?
O1 Zn1 O1 81.57(17) 2_756 . ?
C28 Zn1 O1 126.33(19) . . ?
O1 Zn1 O2 95.67(18) 2_756 . ?
C28 Zn1 O2 111.3(3) . . ?
O1 Zn1 O2 95.44(17) . . ?
O1 Zn1 Zn1 41.09(11) 2_756 2_756 ?
C28 Zn1 Zn1 150.6(2) . 2_756 ?
O1 Zn1 Zn1 40.48(13) . 2_756 ?
O2 Zn1 Zn1 97.34(13) . 2_756 ?
O1 C1 C5 110.8(4) . . ?
O1 C1 C2 109.8(4) . . ?
C5 C1 C2 114.1(5) . . ?
O1 C1 H1 107.3 . . ?
C5 C1 H1 107.3 . . ?
C2 C1 H1 107.3 . . ?
C18 Zn2 C15 154.0(5) . . ?
C18 Zn2 N1 101.5(4) . . ?
C15 Zn2 N1 102.9(3) . . ?
C3 C2 C4 110.5(6) . . ?
C3 C2 C1 111.8(5) . . ?
C4 C2 C1 110.1(5) . . ?
C3 C2 H2 108.1 . . ?
C4 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C25 Zn3 C25 180.0 2_565 . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 N1 C8 117.0(5) . . ?
C7 N1 Zn2 124.8(4) . . ?
C8 N1 Zn2 118.2(4) . . ?
C8 N2 C6 115.9(6) . . ?
C6 C5 C7 113.7(6) . . ?
C6 C5 C1 124.1(5) . . ?
C7 C5 C1 122.2(6) . . ?
N2 C6 C5 124.8(6) . . ?
N2 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C7 C5 123.6(6) . . ?
N1 C7 H7 118.2 . . ?
C5 C7 H7 118.2 . . ?
C1 O1 Zn1 125.7(4) . 2_756 ?
C1 O1 Zn1 125.4(3) . . ?
Zn1 O1 Zn1 98.43(17) 2_756 . ?
C17B C15 C16B 109.8(11) . . ?
C17A C15 C16A 109.8(11) . . ?
C17A C15 Zn2 103.7(9) . . ?
C17B C15 Zn2 114.8(10) . . ?
C16B C15 Zn2 120.9(14) . . ?
C16A C15 Zn2 113.6(13) . . ?
C17A C15 H15A 109.9 . . ?
C16A C15 H15A 109.9 . . ?
Zn2 C15 H15A 109.9 . . ?
C17B C15 H15B 102.8 . . ?
C16B C15 H15B 102.8 . . ?
Zn2 C15 H15B 102.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C11 C10 110.0(9) . . ?
C14 C11 C13 112.0(9) . . ?
C10 C11 C13 107.9(8) . . ?
C14 C11 C12 114.9(11) . . ?
C10 C11 C12 108.1(8) . . ?
C13 C11 C12 103.5(9) . . ?
C9 C10 C11 178.9(8) . . ?
C10 C9 C8 178.3(7) . . ?
N2 C8 N1 125.1(7) . . ?
N2 C8 C9 118.0(6) . . ?
N1 C8 C9 116.9(6) . . ?
C21B O2 C24B 116.8(11) . . ?
C21A O2 C24A 106.0(11) . . ?
C21B O2 Zn1 121.9(7) . . ?
C21A O2 Zn1 127.6(8) . . ?
C24B O2 Zn1 121.3(8) . . ?
C24A O2 Zn1 126.0(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C28 C29 108.9(5) . . ?
C30 C28 Zn1 111.5(5) . . ?
C29 C28 Zn1 115.0(4) . . ?
C30 C28 H28 107.0 . . ?
C29 C28 H28 107.0 . . ?
Zn1 C28 H28 107.0 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20A C18 C19 113.4(12) . . ?
C20B C18 C19 117.6(11) . . ?
C20A C18 Zn2 123.4(11) . . ?
C20B C18 Zn2 123.8(10) . . ?
C19 C18 Zn2 114.7(8) . . ?
C20A C18 H18A 99.8 . . ?
C19 C18 H18A 99.8 . . ?
Zn2 C18 H18A 99.8 . . ?
C20B C18 H18B 96.5 . . ?
C19 C18 H18B 96.5 . . ?
Zn2 C18 H18B 96.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C27 C25 C26B 124.9(12) . . ?
C27 C25 C26A 111.5(12) . . ?
C27 C25 Zn3 113.4(7) . . ?
C26B C25 Zn3 121.7(10) . . ?
C26A C25 Zn3 111.6(9) . . ?
C27 C25 H25A 106.6 . . ?
C26A C25 H25A 106.6 . . ?
Zn3 C25 H25A 106.6 . . ?
C27 C25 H25B 90.1 . . ?
C26B C25 H25B 90.1 . . ?
Zn3 C25 H25B 90.1 . . ?
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 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C21A C22A C23A 94.0(13) . . ?
C21A C22A H22A 112.9 . . ?
C23A C22A H22A 112.9 . . ?
C21A C22A H22B 112.9 . . ?
C23A C22A H22B 112.9 . . ?
H22A C22A H22B 110.3 . . ?
C24A C23A C22A 92.9(18) . . ?
C24A C23A H23A 113.1 . . ?
C22A C23A H23A 113.1 . . ?
C24A C23A H23B 113.1 . . ?
C22A C23A H23B 113.1 . . ?
H23A C23A H23B 110.5 . . ?
O2 C24A C23A 109(2) . . ?
O2 C24A H24A 110.0 . . ?
C23A C24A H24A 110.0 . . ?
O2 C24A H24B 110.0 . . ?
C23A C24A H24B 110.0 . . ?
H24A C24A H24B 108.4 . . ?
O2 C21A C22A 106.7(15) . . ?
O2 C21A H21A 110.4 . . ?
C22A C21A H21A 110.4 . . ?
O2 C21A H21B 110.4 . . ?
C22A C21A H21B 110.4 . . ?
H21A C21A H21B 108.6 . . ?
C21B C22B C23B 105.1(15) . . ?
C21B C22B H22C 110.7 . . ?
C23B C22B H22C 110.7 . . ?
C21B C22B H22D 110.7 . . ?
C23B C22B H22D 110.7 . . ?
H22C C22B H22D 108.8 . . ?
C24B C23B C22B 102(2) . . ?
C24B C23B H23C 111.4 . . ?
C22B C23B H23C 111.4 . . ?
C24B C23B H23D 111.4 . . ?
C22B C23B H23D 111.4 . . ?
H23C C23B H23D 109.3 . . ?
O2 C24B C23B 108(3) . . ?
O2 C24B H24C 110.0 . . ?
C23B C24B H24C 110.0 . . ?
O2 C24B H24D 110.0 . . ?
C23B C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
O2 C21B C22B 106.7(17) . . ?
O2 C21B H21C 110.4 . . ?
C22B C21B H21C 110.4 . . ?
O2 C21B H21D 110.4 . . ?
C22B C21B H21D 110.4 . . ?
H21C C21B H21D 108.6 . . ?

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 C1 C2 C3 62.1(7) . . . . ?
C5 C1 C2 C3 -63.0(7) . . . . ?
O1 C1 C2 C4 -174.7(6) . . . . ?
C5 C1 C2 C4 60.2(8) . . . . ?
O1 C1 C5 C6 -38.1(7) . . . . ?
C2 C1 C5 C6 86.4(6) . . . . ?
O1 C1 C5 C7 142.3(5) . . . . ?
C2 C1 C5 C7 -93.1(7) . . . . ?
C8 N2 C6 C5 1.1(9) . . . . ?
C7 C5 C6 N2 -0.9(9) . . . . ?
C1 C5 C6 N2 179.6(5) . . . . ?
C8 N1 C7 C5 -1.3(9) . . . . ?
Zn2 N1 C7 C5 -178.3(4) . . . . ?
C6 C5 C7 N1 0.9(8) . . . . ?
C1 C5 C7 N1 -179.5(5) . . . . ?
C5 C1 O1 Zn1 176.6(3) . . . 2_756 ?
C2 C1 O1 Zn1 49.6(7) . . . 2_756 ?
C5 C1 O1 Zn1 -46.3(6) . . . . ?
C2 C1 O1 Zn1 -173.3(4) . . . . ?
C6 N2 C8 N1 -1.5(9) . . . . ?
C6 N2 C8 C9 179.7(6) . . . . ?
C7 N1 C8 N2 1.6(9) . . . . ?
Zn2 N1 C8 N2 178.8(5) . . . . ?
C7 N1 C8 C9 -179.6(5) . . . . ?
Zn2 N1 C8 C9 -2.4(7) . . . . ?
C21A C22A C23A C24A 51.6(18) . . . . ?
C21A O2 C24A C23A 14.2(19) . . . . ?
Zn1 O2 C24A C23A -172.5(9) . . . . ?
C22A C23A C24A O2 -40.8(16) . . . . ?
C24A O2 C21A C22A 25.5(18) . . . . ?
Zn1 O2 C21A C22A -147.6(10) . . . . ?
C23A C22A C21A O2 -48.3(16) . . . . ?
C21B C22B C23B C24B -8(2) . . . . ?
C21B O2 C24B C23B -10(3) . . . . ?
Zn1 O2 C24B C23B 169.7(12) . . . . ?
C22B C23B C24B O2 10(2) . . . . ?
C24B O2 C21B C22B 4(3) . . . . ?
Zn1 O2 C21B C22B -175.6(12) . . . . ?
C23B C22B C21B O2 3(2) . . . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.165

