# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_DT-PCP-ACN
_database_code_depnum_ccdc_archive 'CCDC 2172785'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSD01_DT-PCP-ACN          
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 14 ACN molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
The calculated crystal density has been calculated by assuming that the structure
contains 14 ACN molecules.
;
_vrf_PLAT046_DT-PCP-ACN          
;
PROBLEM:  Reported Z, MW and D(calc) are Inconsistent ....      1.075 Check
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 14 ACN molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
F(000), M, mu, D and the given formula have been calculated by assuming that the structure
contains 14 ACN molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2, +14[C2 H3 N]'
_chemical_formula_sum            'C114 H129 N22 O14 Zn2'
_chemical_formula_weight         2162.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2601 0.5359 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.2351(10)
_cell_length_b                   28.6675(10)
_cell_length_c                   36.1762(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.005(7)
_cell_angle_gamma                90
_cell_volume                     26707.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61415
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      31.15

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_F_000             6648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.3680
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4128
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99557
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         0.666
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_full        14.340
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30528
_reflns_number_gt                17119
_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.

 Structure factors included contributions from the .fab file.

 _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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
Crystals were solvent-exchanged with acetonitrile by soaking to acetonitrile over 7 days.
A few crystal with the solvent was covered with Paraton oil, and one crystal was picked up
and quickly transferred onto the diffractometer under a cold stream.
Despite our many attempts, the crystals did not produce clear
diffraction spots at a high angle region (0.8~1.0 A) probably due to the flexible
nature of the bearing TEMPO groups and framework itself. Several thermal and
structural restraints (DFIX,DANG,FLAT,ISOR,RIGU,and SIMU) were applied to the TEMPO
groups to maintain sensible chemical geometries and Uij tensors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1939P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         30528
_refine_ls_number_parameters     967
_refine_ls_number_restraints     740
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3187
_refine_ls_wR_factor_gt          0.2859
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003

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
C1 C 0.3617(2) 0.53955(16) 0.52692(13) 0.0498(12) Uani 1 1 d . . . . .
H12 H 0.336625 0.559340 0.512276 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3599(2) 0.53359(19) 0.56441(14) 0.0620(15) Uani 1 1 d . . . . .
H13 H 0.334217 0.549067 0.575206 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3967(2) 0.50412(16) 0.58658(12) 0.0486(11) Uani 1 1 d . . . . .
C4 C 0.4330(2) 0.48293(15) 0.56898(12) 0.0452(10) Uani 1 1 d . . . . .
H14 H 0.458752 0.463151 0.582932 0.054 Uiso 1 1 calc R U . . .
C5 C 0.43181(18) 0.49054(15) 0.53114(12) 0.0415(10) Uani 1 1 d . . . . .
H15 H 0.456628 0.475111 0.519472 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3958(2) 0.49658(17) 0.62669(13) 0.0548(13) Uani 1 1 d . . . . .
C7 C 0.3765(3) 0.5312(2) 0.64789(15) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.365654 0.560493 0.636753 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3735(3) 0.5226(2) 0.68481(15) 0.0761(19) Uani 1 1 d . . . . .
H17 H 0.360593 0.546348 0.698891 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3885(2) 0.48047(19) 0.70206(14) 0.0599(14) Uani 1 1 d . . . . .
C10 C 0.4086(2) 0.44615(17) 0.68078(12) 0.0479(11) Uani 1 1 d . . . . .
C11 C 0.4125(2) 0.45507(17) 0.64403(13) 0.0511(12) Uani 1 1 d . . . . .
H18 H 0.427012 0.432010 0.630278 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3377(2) 0.48226(19) 0.79194(13) 0.0560(13) Uani 1 1 d . . . . .
H19 H 0.306595 0.490626 0.800144 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3398(2) 0.4871(2) 0.75452(13) 0.0648(15) Uani 1 1 d . . . . .
H20 H 0.310729 0.499008 0.737357 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3844(2) 0.47440(17) 0.74190(13) 0.0543(13) Uani 1 1 d . . . . .
C15 C 0.4266(2) 0.45698(15) 0.76874(13) 0.0456(10) Uani 1 1 d . . . . .
H21 H 0.457895 0.447802 0.761289 0.055 Uiso 1 1 calc R U . . .
C16 C 0.42140(19) 0.45354(15) 0.80573(12) 0.0419(10) Uani 1 1 d . . . . .
H22 H 0.449747 0.441780 0.823635 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4251(2) 0.39828(17) 0.69780(12) 0.0523(12) Uani 1 1 d . . . . .
C18 C 0.3937(4) 0.3314(3) 0.7303(2) 0.099(2) Uani 1 1 d . U . . .
H82 H 0.431513 0.323651 0.734365 0.119 Uiso 1 1 calc R U . . .
C19 C 0.3819(6) 0.3376(3) 0.7651(2) 0.200(6) Uani 1 1 d D U . . .
H70 H 0.344072 0.343043 0.762386 0.240 Uiso 1 1 calc R U . . .
H71 H 0.400062 0.365719 0.776909 0.240 Uiso 1 1 calc R U . . .
C20 C 0.3983(6) 0.2928(3) 0.7926(2) 0.212(6) Uani 1 1 d D U . . .
C21 C 0.3581(6) 0.2474(4) 0.7328(3) 0.222(6) Uani 1 1 d D U . . .
C22 C 0.3654(7) 0.2906(3) 0.7118(3) 0.209(6) Uani 1 1 d D U . . .
H72 H 0.330347 0.301654 0.699948 0.251 Uiso 1 1 calc R U . . .
H73 H 0.383049 0.281354 0.691105 0.251 Uiso 1 1 calc R U . . .
C23 C 0.4558(6) 0.2718(5) 0.7977(5) 0.260(10) Uani 1 1 d D U . . .
H34 H 0.480751 0.294449 0.810851 0.391 Uiso 1 1 calc R U . . .
H35 H 0.457818 0.242903 0.812361 0.391 Uiso 1 1 calc R U . . .
H36 H 0.463854 0.265125 0.772843 0.391 Uiso 1 1 calc R U . . .
C24 C 0.3787(7) 0.3090(4) 0.8276(3) 0.214(7) Uani 1 1 d D U . . .
H37 H 0.402131 0.332802 0.840792 0.321 Uiso 1 1 calc R U . . .
H38 H 0.343744 0.322151 0.820135 0.321 Uiso 1 1 calc R U . . .
H39 H 0.377472 0.282339 0.844428 0.321 Uiso 1 1 calc R U . . .
C25 C 0.4019(7) 0.2144(4) 0.7239(4) 0.252(9) Uani 1 1 d D U . . .
H40 H 0.396917 0.209376 0.696678 0.378 Uiso 1 1 calc R U . . .
H41 H 0.435877 0.228931 0.732855 0.378 Uiso 1 1 calc R U . . .
H42 H 0.400379 0.184454 0.736665 0.378 Uiso 1 1 calc R U . . .
C26 C 0.3057(8) 0.2213(6) 0.7216(5) 0.350(14) Uani 1 1 d D U . . .
H43 H 0.299643 0.213827 0.694687 0.525 Uiso 1 1 calc R U . . .
H44 H 0.306695 0.192467 0.736225 0.525 Uiso 1 1 calc R U . . .
H45 H 0.277478 0.241260 0.726766 0.525 Uiso 1 1 calc R U . . .
C27 C 0.3092(2) 0.47262(14) 0.40276(14) 0.0479(11) Uani 1 1 d . . . . .
C28 C 0.2696(2) 0.43689(17) 0.40445(14) 0.0570(13) Uani 1 1 d . . . . .
C29 C 0.2527(3) 0.4287(2) 0.43794(16) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.264170 0.448089 0.459167 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2193(3) 0.3923(3) 0.44036(18) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.208981 0.386667 0.463741 0.121 Uiso 1 1 calc R U . . .
C31 C 0.2004(3) 0.3642(2) 0.41064(17) 0.0746(18) Uani 1 1 d . . . . .
C32 C 0.2144(3) 0.3741(2) 0.37717(18) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.201048 0.355587 0.355716 0.095 Uiso 1 1 calc R U . . .
C33 C 0.2483(3) 0.41101(19) 0.37371(15) 0.0696(17) Uani 1 1 d . . . . .
H4 H 0.256411 0.418053 0.349831 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1642(2) 0.32405(17) 0.41333(14) 0.086(2) Uani 1 1 d G U . . .
C35 C 0.1668(2) 0.2998(2) 0.44688(12) 0.141(4) Uani 1 1 d G U . . .
C36 C 0.1336(3) 0.26235(19) 0.44861(12) 0.161(5) Uani 1 1 d G U . . .
H5 H 0.135285 0.245750 0.471540 0.193 Uiso 1 1 calc R U . . .
C37 C 0.0979(2) 0.24925(16) 0.41678(14) 0.0757(19) Uani 1 1 d G U . . .
C38 C 0.0954(3) 0.2735(2) 0.38323(13) 0.216(6) Uani 1 1 d G U . . .
H6 H 0.070954 0.264593 0.361482 0.259 Uiso 1 1 calc R U . . .
C39 C 0.1285(3) 0.3109(2) 0.38151(12) 0.221(7) Uani 1 1 d G U . . .
H7 H 0.126822 0.327550 0.358575 0.265 Uiso 1 1 calc R U . . .
C40 C 0.0629(2) 0.20811(18) 0.41837(16) 0.0620(14) Uani 1 1 d . . . . .
C41 C 0.0437(2) 0.18216(19) 0.38567(15) 0.0652(16) Uani 1 1 d . . . . .
H8 H 0.054043 0.190065 0.362677 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0106(2) 0.14593(16) 0.38656(13) 0.0502(12) Uani 1 1 d . . . . .
H9 H -0.003162 0.129820 0.363904 0.060 Uiso 1 1 calc R U . . .
C43 C -0.00372(19) 0.13183(14) 0.42033(13) 0.0447(10) Uani 1 1 d . . . . .
C44 C 0.0164(2) 0.15662(18) 0.45327(14) 0.0617(15) Uani 1 1 d . . . . .
H10 H 0.007608 0.147663 0.476559 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0490(3) 0.1941(2) 0.45176(16) 0.0724(18) Uani 1 1 d . . . . .
H11 H 0.062179 0.210803 0.474237 0.087 Uiso 1 1 calc R U . . .
C46 C -0.04062(17) 0.09188(13) 0.42113(12) 0.0379(9) Uani 1 1 d . . . . .
C47 C 0.2099(6) 0.3063(4) 0.4797(3) 0.146(4) Uani 1 1 d . . . . .
C48 C 0.2272(5) 0.3176(4) 0.5476(3) 0.149(4) Uani 1 1 d D U . . .
H83 H 0.259158 0.298206 0.548810 0.179 Uiso 1 1 calc R U . . .
C49 C 0.2393(5) 0.3693(3) 0.5563(3) 0.144(4) Uani 1 1 d D U . . .
H74 H 0.255612 0.382642 0.536160 0.172 Uiso 1 1 calc R U . . .
H75 H 0.206285 0.386162 0.555991 0.172 Uiso 1 1 calc R U . . .
C50 C 0.2750(4) 0.3779(3) 0.5940(3) 0.127(3) Uani 1 1 d D U . . .
C51 C 0.2309(6) 0.3067(5) 0.6183(3) 0.190(5) Uani 1 1 d D U . . .
C52 C 0.1975(5) 0.3061(5) 0.5786(3) 0.189(5) Uani 1 1 d D U . . .
H76 H 0.168908 0.328857 0.577557 0.227 Uiso 1 1 calc R U . . .
H77 H 0.181771 0.274788 0.573687 0.227 Uiso 1 1 calc R U . . .
C53 C 0.1972(7) 0.3046(7) 0.6488(4) 0.252(8) Uani 1 1 d D U . . .
H46 H 0.179451 0.274372 0.647578 0.378 Uiso 1 1 calc R U . . .
H47 H 0.219275 0.308420 0.673713 0.378 Uiso 1 1 calc R U . . .
H48 H 0.171313 0.329662 0.644538 0.378 Uiso 1 1 calc R U . . .
C55 C 0.3306(5) 0.3645(5) 0.5889(5) 0.230(7) Uani 1 1 d D U . . .
H49 H 0.331642 0.331240 0.582860 0.345 Uiso 1 1 calc R U . . .
H50 H 0.339938 0.382914 0.568348 0.345 Uiso 1 1 calc R U . . .
H51 H 0.355356 0.370931 0.612271 0.345 Uiso 1 1 calc R U . . .
C56 C 0.2740(5) 0.4310(4) 0.6036(4) 0.193(6) Uani 1 1 d D U . . .
H52 H 0.287462 0.449051 0.584559 0.290 Uiso 1 1 calc R U . . .
H53 H 0.238233 0.440659 0.603909 0.290 Uiso 1 1 calc R U . . .
H54 H 0.295679 0.436682 0.628436 0.290 Uiso 1 1 calc R U . . .
C57 C 0.44972(18) 0.46260(12) 0.41607(12) 0.0391(9) Uani 1 1 d . . . . .
C58 C 0.4860(2) 0.42299(14) 0.41520(13) 0.0467(11) Uani 1 1 d . . . . .
C59 C 0.5131(2) 0.40301(14) 0.44885(14) 0.0502(12) Uani 1 1 d . . . . .
H23 H 0.506524 0.413404 0.472427 0.060 Uiso 1 1 calc R U . . .
C60 C 0.5489(3) 0.36870(19) 0.44763(17) 0.0707(17) Uani 1 1 d . . . . .
H24 H 0.567451 0.355834 0.470492 0.085 Uiso 1 1 calc R U . . .
C61 C 0.5586(3) 0.35256(19) 0.41404(19) 0.0733(17) Uani 1 1 d . . . . .
C62 C 0.5321(3) 0.3724(2) 0.38060(19) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.538890 0.361763 0.357149 0.105 Uiso 1 1 calc R U . . .
C63 C 0.4962(3) 0.4072(2) 0.38133(15) 0.0745(19) Uani 1 1 d . . . . .
H26 H 0.478342 0.420472 0.358410 0.089 Uiso 1 1 calc R U . . .
C64 C 0.59824(17) 0.31526(15) 0.41172(16) 0.087(2) Uani 1 1 d G U . . .
C65 C 0.6478(2) 0.32079(16) 0.43321(17) 0.150(4) Uani 1 1 d G U . . .
H31 H 0.655615 0.347337 0.448989 0.180 Uiso 1 1 calc R U . . .
C66 C 0.68579(16) 0.28749(19) 0.43162(17) 0.168(5) Uani 1 1 d G U . . .
C67 C 0.67429(18) 0.24865(16) 0.40853(16) 0.109(3) Uani 1 1 d G U . . .
C68 C 0.6248(2) 0.24311(15) 0.38704(16) 0.110(3) Uani 1 1 d G U . . .
H32 H 0.616912 0.216566 0.371258 0.132 Uiso 1 1 calc R U . . .
C69 C 0.58674(16) 0.27641(17) 0.38863(15) 0.117(3) Uani 1 1 d G U . . .
H33 H 0.552894 0.272630 0.373940 0.141 Uiso 1 1 calc R U . . .
C70 C 0.8227(2) 0.09814(14) 0.41512(13) 0.0456(11) Uani 1 1 d . . . . .
C71 C 0.7838(2) 0.13685(18) 0.41391(15) 0.0631(15) Uani 1 1 d . . . . .
C72 C 0.7575(3) 0.1544(2) 0.38004(18) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.764162 0.141532 0.357239 0.106 Uiso 1 1 calc R U . . .
C73 C 0.7223(3) 0.1897(3) 0.3784(2) 0.108(3) Uani 1 1 d . . . . .
H28 H 0.704889 0.201185 0.354642 0.130 Uiso 1 1 calc R U . . .
C74 C 0.7119(3) 0.2089(2) 0.4115(2) 0.106(3) Uani 1 1 d . . . . .
C75 C 0.7346(4) 0.1891(3) 0.4460(2) 0.115(3) Uani 1 1 d . . . . .
H29 H 0.724473 0.199319 0.468501 0.137 Uiso 1 1 calc R U . . .
C76 C 0.7723(3) 0.1538(2) 0.44746(17) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.789663 0.141814 0.470986 0.102 Uiso 1 1 calc R U . . .
C77 C 0.7438(9) 0.2943(9) 0.4563(6) 0.332(11) Uani 1 1 d D U . . .
C78 C 0.8319(5) 0.3139(7) 0.4406(5) 0.257(8) Uani 1 1 d D U . . .
H84 H 0.836695 0.347267 0.448497 0.308 Uiso 1 1 calc R U . . .
C79 C 0.8599(6) 0.2812(7) 0.4679(4) 0.246(8) Uani 1 1 d D U . . .
H78 H 0.860085 0.250161 0.455916 0.296 Uiso 1 1 calc R U . . .
H79 H 0.841242 0.278065 0.489146 0.296 Uiso 1 1 calc R U . . .
C80 C 0.8626(7) 0.2993(8) 0.4058(4) 0.314(10) Uani 1 1 d D U . . .
H80 H 0.866539 0.265019 0.404502 0.377 Uiso 1 1 calc R U . . .
H81 H 0.843288 0.310650 0.381281 0.377 Uiso 1 1 calc R U . . .
C81 C 0.9188(6) 0.2965(6) 0.4843(4) 0.258(7) Uani 1 1 d D U . . .
C82 C 0.9143(8) 0.3355(7) 0.5135(7) 0.345(14) Uani 1 1 d D U . . .
H55 H 0.893381 0.324207 0.531354 0.517 Uiso 1 1 calc R U . . .
H56 H 0.949026 0.343943 0.527089 0.517 Uiso 1 1 calc R U . . .
H57 H 0.897585 0.363039 0.500297 0.517 Uiso 1 1 calc R U . . .
C83 C 0.9478(9) 0.2566(8) 0.5105(7) 0.387(16) Uani 1 1 d D U . . .
H58 H 0.932237 0.253357 0.532917 0.580 Uiso 1 1 calc R U . . .
H59 H 0.944608 0.226998 0.496642 0.580 Uiso 1 1 calc R U . . .
H60 H 0.984648 0.264638 0.518149 0.580 Uiso 1 1 calc R U . . .
C84 C 0.9174(6) 0.3238(8) 0.4162(4) 0.267(8) Uani 1 1 d D U . . .
C85 C 0.9225(13) 0.3771(8) 0.4229(9) 0.47(2) Uani 1 1 d D U . . .
H61 H 0.904795 0.393602 0.400305 0.709 Uiso 1 1 calc R U . . .
H62 H 0.906639 0.385713 0.444334 0.709 Uiso 1 1 calc R U . . .
H63 H 0.959316 0.385794 0.428158 0.709 Uiso 1 1 calc R U . . .
C86 C 0.9535(8) 0.3012(7) 0.3906(6) 0.300(10) Uani 1 1 d D U . . .
H64 H 0.943258 0.312818 0.364804 0.450 Uiso 1 1 calc R U . . .
H65 H 0.989754 0.309753 0.400490 0.450 Uiso 1 1 calc R U . . .
H66 H 0.949924 0.267227 0.390810 0.450 Uiso 1 1 calc R U . . .
N1 N 0.39684(15) 0.51900(11) 0.51001(9) 0.0372(8) Uani 1 1 d . . . . .
N2 N 0.37810(15) 0.46609(11) 0.81753(10) 0.0389(8) Uani 1 1 d . . . . .
N3 N 0.3861(2) 0.37364(17) 0.70687(12) 0.0679(13) Uani 1 1 d . U . . .
H85 H 0.354094 0.383185 0.698352 0.081 Uiso 1 1 calc R U . . .
N4 N 0.3628(4) 0.2565(2) 0.77246(19) 0.128(3) Uani 1 1 d . U . . .
N5 N 0.1910(4) 0.3126(4) 0.5126(3) 0.175(4) Uani 1 1 d . U . . .
H86 H 0.157295 0.313594 0.512053 0.211 Uiso 1 1 calc R U . . .
N6 N 0.2543(5) 0.3530(4) 0.6238(3) 0.173(4) Uani 1 1 d . U . . .
N7 N 0.7745(6) 0.3000(6) 0.4266(4) 0.277(8) Uani 1 1 d D U . . .
H87 H 0.761184 0.295895 0.402598 0.332 Uiso 1 1 calc R U . . .
N8 N 0.9459(6) 0.2972(7) 0.4525(4) 0.243(6) Uani 1 1 d D U . . .
O1 O 0.47040(17) 0.38614(12) 0.70261(10) 0.0623(10) Uani 1 1 d . . . . .
O2 O 0.3571(3) 0.2212(2) 0.79374(19) 0.163(3) Uani 1 1 d . U . . .
O3 O 0.2588(4) 0.3014(3) 0.4795(3) 0.192(4) Uani 1 1 d . . . . .
O4 O 0.2774(5) 0.3616(4) 0.6592(3) 0.219(4) Uani 1 1 d . U . . .
O5 O 0.33348(13) 0.48872(10) 0.43368(9) 0.0476(8) Uani 1 1 d . . . . .
O6 O 0.31722(15) 0.48550(12) 0.37083(9) 0.0568(9) Uani 1 1 d . . . . .
O7 O -0.04690(13) 0.07716(10) 0.45236(8) 0.0451(7) Uani 1 1 d . . . . .
O8 O -0.06244(14) 0.07609(11) 0.38946(9) 0.0524(8) Uani 1 1 d . . . . .
O9 O 0.42686(15) 0.47854(11) 0.38524(9) 0.0555(9) Uani 1 1 d . . . . .
O10 O 0.44376(13) 0.47710(9) 0.44805(8) 0.0440(7) Uani 1 1 d . . . . .
O11 O 0.82942(15) 0.08276(11) 0.38410(9) 0.0552(9) Uani 1 1 d . . . . .
O12 O 0.84551(14) 0.08437(10) 0.44708(9) 0.0510(8) Uani 1 1 d . . . . .
O13 O 0.7528(6) 0.3385(5) 0.4684(4) 0.258(6) Uani 1 1 d . U . . .
O14 O 1.0010(7) 0.3034(4) 0.4586(5) 0.326(9) Uani 1 1 d D U . . .
Zn1 Zn 0.39577(2) 0.53012(2) 0.45508(2) 0.03163(14) Uani 1 1 d . . . . .
Zn2 Zn 0.37623(2) 0.53168(2) 0.37311(2) 0.03124(14) Uani 1 1 d . . . . .
C54 C 0.2733(6) 0.2668(6) 0.6298(5) 0.314(13) Uani 1 1 d D U . . .
H67 H 0.256580 0.236203 0.625908 0.471 Uiso 1 1 calc R U . . .
H68 H 0.299870 0.269453 0.614209 0.471 Uiso 1 1 calc R U . . .
H69 H 0.289564 0.270379 0.656401 0.471 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
C1 N1 1.337(6) . ?
C1 C2 1.377(6) . ?
C1 H12 0.9500 . ?
C2 C3 1.412(7) . ?
C2 H13 0.9500 . ?
C3 C4 1.383(6) . ?
C3 C6 1.472(6) . ?
C4 C5 1.381(6) . ?
C4 H14 0.9500 . ?
C5 N1 1.350(5) . ?
C5 H15 0.9500 . ?
C6 C11 1.377(7) . ?
C6 C7 1.407(7) . ?
C7 C8 1.376(7) . ?
C7 H16 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H17 0.9500 . ?
C9 C10 1.412(6) . ?
C9 C14 1.476(6) . ?
C10 C11 1.376(6) . ?
C10 C17 1.532(6) . ?
C11 H18 0.9500 . ?
C12 N2 1.350(6) . ?
C12 C13 1.372(6) . ?
C12 H19 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H20 0.9500 . ?
C14 C15 1.416(7) . ?
C15 C16 1.374(6) . ?
C15 H21 0.9500 . ?
C16 N2 1.337(6) . ?
C16 H22 0.9500 . ?
C17 O1 1.217(6) . ?
C17 N3 1.337(7) . ?
C18 C19 1.364(10) . ?
C18 N3 1.470(8) . ?
C18 C22 1.475(12) . ?
C18 H82 1.0000 . ?
C19 C20 1.632(13) . ?
C19 H70 0.9900 . ?
C19 H71 0.9900 . ?
C20 N4 1.492(12) . ?
C20 C24 1.528(10) . ?
C20 C23 1.600(10) . ?
C21 N4 1.439(12) . ?
C21 C22 1.485(12) . ?
C21 C25 1.569(10) . ?
C21 C26 1.549(10) . ?
C22 H72 0.9900 . ?
C22 H73 0.9900 . ?
C23 H34 0.9800 . ?
C23 H35 0.9800 . ?
C23 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
C25 H40 0.9800 . ?
C25 H41 0.9800 . ?
C25 H42 0.9800 . ?
C26 H43 0.9800 . ?
C26 H44 0.9800 . ?
C26 H45 0.9800 . ?
C27 O5 1.264(6) . ?
C27 O6 1.268(5) . ?
C27 C28 1.468(6) . ?
C28 C33 1.365(7) . ?
C28 C29 1.388(7) . ?
C29 C30 1.374(8) . ?
C29 H1 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H2 0.9500 . ?
C31 C32 1.361(8) . ?
C31 C34 1.507(6) . ?
C32 C33 1.403(7) . ?
C32 H3 0.9500 . ?
C33 H4 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 C47 1.487(13) . ?
C36 C37 1.3900 . ?
C36 H5 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.502(6) . ?
C38 C39 1.3900 . ?
C38 H6 0.9500 . ?
C39 H7 0.9500 . ?
C40 C45 1.387(7) . ?
C40 C41 1.407(7) . ?
C41 C42 1.359(6) . ?
C41 H8 0.9500 . ?
C42 C43 1.404(6) . ?
C42 H9 0.9500 . ?
C43 C44 1.401(6) . ?
C43 C46 1.504(6) . ?
C44 C45 1.381(7) . ?
C44 H10 0.9500 . ?
C45 H11 0.9500 . ?
C46 O7 1.246(5) . ?
C46 O8 1.263(5) . ?
C47 O3 1.291(14) . ?
C47 N5 1.388(14) . ?
C48 N5 1.439(13) . ?
C48 C52 1.518(14) . ?
C48 C49 1.536(12) . ?
C48 H83 1.0000 . ?
C49 C50 1.518(11) . ?
C49 H74 0.9900 . ?
C49 H75 0.9900 . ?
C50 C56 1.564(9) . ?
C50 N6 1.479(12) . ?
C50 C55 1.554(10) . ?
C51 N6 1.461(14) . ?
C51 C53 1.541(10) . ?
C51 C52 1.534(12) . ?
C51 C54 1.593(10) . ?
C52 H76 0.9900 . ?
C52 H77 0.9900 . ?
C53 H46 0.9800 . ?
C53 H47 0.9800 . ?
C53 H48 0.9800 . ?
C55 H49 0.9800 . ?
C55 H50 0.9800 . ?
C55 H51 0.9800 . ?
C56 H52 0.9800 . ?
C56 H53 0.9800 . ?
C56 H54 0.9800 . ?
C57 O9 1.248(5) . ?
C57 O10 1.267(5) . ?
C57 C58 1.485(5) . ?
C58 C63 1.379(6) . ?
C58 C59 1.410(7) . ?
C59 C60 1.367(7) . ?
C59 H23 0.9500 . ?
C60 C61 1.368(8) . ?
C60 H24 0.9500 . ?
C61 C62 1.396(9) . ?
C61 C64 1.506(6) . ?
C62 C63 1.377(7) . ?
C62 H25 0.9500 . ?
C63 H26 0.9500 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H31 0.9500 . ?
C66 C67 1.3900 . ?
C66 C77 1.62(2) . ?
C67 C68 1.3900 . ?
C67 C74 1.497(6) . ?
C68 C69 1.3900 . ?
C68 H32 0.9500 . ?
C69 H33 0.9500 . ?
C70 O11 1.249(5) . ?
C70 O12 1.259(5) . ?
C70 C71 1.502(6) . ?
C71 C72 1.381(8) . ?
C71 C76 1.393(7) . ?
C72 C73 1.364(8) . ?
C72 H27 0.9500 . ?
C73 C74 1.395(10) . ?
C73 H28 0.9500 . ?
C74 C75 1.395(10) . ?
C75 C76 1.408(8) . ?
C75 H29 0.9500 . ?
C76 H30 0.9500 . ?
C77 O13 1.35(2) . ?
C77 N7 1.470(15) . ?
C78 N7 1.545(14) . ?
C78 C79 1.46(2) . ?
C78 C80 1.67(2) . ?
C78 H84 1.0000 . ?
C79 C81 1.606(16) . ?
C79 H78 0.9900 . ?
C79 H79 0.9900 . ?
C80 C84 1.579(17) . ?
C80 H80 0.9900 . ?
C80 H81 0.9900 . ?
C81 N8 1.462(16) . ?
C81 C83 1.586(11) . ?
C81 C82 1.559(10) . ?
C82 H55 0.9800 . ?
C82 H56 0.9800 . ?
C82 H57 0.9800 . ?
C83 H58 0.9800 . ?
C83 H59 0.9800 . ?
C83 H60 0.9800 . ?
C84 N8 1.58(2) . ?
C84 C86 1.583(11) . ?
C84 C85 1.550(11) . ?
C85 H61 0.9800 . ?
C85 H62 0.9800 . ?
C85 H63 0.9800 . ?
C86 H64 0.9800 . ?
C86 H65 0.9800 . ?
C86 H66 0.9800 . ?
N1 Zn1 2.007(3) . ?
N2 Zn2 2.022(3) 6_566 ?
N3 H85 0.8800 . ?
N4 O2 1.298(7) . ?
N5 H86 0.8800 . ?
N6 O4 1.334(11) . ?
N7 H87 0.8800 . ?
N8 O14 1.432(18) . ?
O5 Zn1 2.048(3) . ?
O6 Zn2 2.026(3) . ?
O7 Zn1 2.036(3) 3_445 ?
O8 Zn2 2.048(3) 3_445 ?
O9 Zn2 2.014(3) . ?
O10 Zn1 2.020(3) . ?
O11 Zn2 1.999(3) 3_545 ?
O12 Zn1 2.024(3) 3_545 ?
Zn1 Zn2 2.9118(6) . ?
C54 H67 0.9800 . ?
C54 H68 0.9800 . ?
C54 H69 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
N1 C1 C2 123.6(5) . . ?
N1 C1 H12 118.2 . . ?
C2 C1 H12 118.2 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H13 120.5 . . ?
C3 C2 H13 120.5 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 122.1(4) . . ?
C2 C3 C6 120.6(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H14 120.0 . . ?
C3 C4 H14 120.0 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H15 118.6 . . ?
C4 C5 H15 118.6 . . ?
C11 C6 C7 118.6(4) . . ?
C11 C6 C3 120.8(4) . . ?
C7 C6 C3 120.6(4) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H16 120.1 . . ?
C6 C7 H16 120.1 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H17 119.0 . . ?
C9 C8 H17 119.0 . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 C14 118.4(4) . . ?
C10 C9 C14 123.7(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 C17 119.1(4) . . ?
C9 C10 C17 120.8(4) . . ?
C10 C11 C6 121.7(4) . . ?
C10 C11 H18 119.2 . . ?
C6 C11 H18 119.2 . . ?
N2 C12 C13 122.5(5) . . ?
N2 C12 H19 118.8 . . ?
C13 C12 H19 118.8 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H20 120.2 . . ?
C14 C13 H20 120.2 . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C9 121.0(5) . . ?
C15 C14 C9 121.2(5) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H21 120.5 . . ?
C14 C15 H21 120.5 . . ?
N2 C16 C15 122.6(4) . . ?
N2 C16 H22 118.7 . . ?
C15 C16 H22 118.7 . . ?
O1 C17 N3 125.9(5) . . ?
O1 C17 C10 120.5(5) . . ?
N3 C17 C10 113.6(5) . . ?
C19 C18 N3 113.3(7) . . ?
C19 C18 C22 109.8(7) . . ?
N3 C18 C22 112.9(7) . . ?
C19 C18 H82 106.8 . . ?
N3 C18 H82 106.8 . . ?
C22 C18 H82 106.8 . . ?
C18 C19 C20 112.3(8) . . ?
C18 C19 H70 109.1 . . ?
C20 C19 H70 109.1 . . ?
C18 C19 H71 109.1 . . ?
C20 C19 H71 109.1 . . ?
H70 C19 H71 107.9 . . ?
N4 C20 C24 109.7(10) . . ?
N4 C20 C23 106.3(10) . . ?
C24 C20 C23 118.7(12) . . ?
N4 C20 C19 100.5(9) . . ?
C24 C20 C19 100.1(9) . . ?
C23 C20 C19 120.0(10) . . ?
N4 C21 C22 111.3(8) . . ?
N4 C21 C25 112.8(11) . . ?
C22 C21 C25 103.0(11) . . ?
N4 C21 C26 104.6(10) . . ?
C22 C21 C26 117.6(13) . . ?
C25 C21 C26 107.8(12) . . ?
C21 C22 C18 122.2(9) . . ?
C21 C22 H72 106.8 . . ?
C18 C22 H72 106.8 . . ?
C21 C22 H73 106.8 . . ?
C18 C22 H73 106.8 . . ?
H72 C22 H73 106.6 . . ?
C20 C23 H34 109.5 . . ?
C20 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C20 C23 H36 109.5 . . ?
H34 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
C20 C24 H37 109.5 . . ?
C20 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C20 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C21 C25 H40 109.5 . . ?
C21 C25 H41 109.5 . . ?
H40 C25 H41 109.5 . . ?
C21 C25 H42 109.5 . . ?
H40 C25 H42 109.5 . . ?
H41 C25 H42 109.5 . . ?
C21 C26 H43 109.5 . . ?
C21 C26 H44 109.5 . . ?
H43 C26 H44 109.5 . . ?
C21 C26 H45 109.5 . . ?
H43 C26 H45 109.5 . . ?
H44 C26 H45 109.5 . . ?
O5 C27 O6 123.8(4) . . ?
O5 C27 C28 117.3(4) . . ?
O6 C27 C28 118.9(4) . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C27 121.9(5) . . ?
C29 C28 C27 120.1(5) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H1 120.0 . . ?
C28 C29 H1 120.0 . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H2 118.7 . . ?
C29 C30 H2 118.7 . . ?
C30 C31 C32 117.4(5) . . ?
C30 C31 C34 122.8(5) . . ?
C32 C31 C34 119.8(5) . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H3 119.3 . . ?
C33 C32 H3 119.3 . . ?
C28 C33 C32 120.4(5) . . ?
C28 C33 H4 119.8 . . ?
C32 C33 H4 119.8 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 120.9(4) . . ?
C39 C34 C31 119.1(4) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C47 122.4(6) . . ?
C36 C35 C47 116.7(5) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H5 120.0 . . ?
C35 C36 H5 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 119.9(4) . . ?
C36 C37 C40 120.0(4) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H6 120.0 . . ?
C37 C38 H6 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H7 120.0 . . ?
C34 C39 H7 120.0 . . ?
C45 C40 C41 117.9(5) . . ?
C45 C40 C37 121.7(5) . . ?
C41 C40 C37 120.4(5) . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H8 119.6 . . ?
C40 C41 H8 119.6 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H9 119.4 . . ?
C43 C42 H9 119.4 . . ?
C44 C43 C42 118.3(4) . . ?
C44 C43 C46 120.6(4) . . ?
C42 C43 C46 121.1(4) . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 H10 120.1 . . ?
C43 C44 H10 120.1 . . ?
C44 C45 C40 121.9(5) . . ?
C44 C45 H11 119.1 . . ?
C40 C45 H11 119.1 . . ?
O7 C46 O8 125.8(4) . . ?
O7 C46 C43 118.2(4) . . ?
O8 C46 C43 116.0(4) . . ?
O3 C47 N5 122.5(12) . . ?
O3 C47 C35 126.1(11) . . ?
N5 C47 C35 110.9(12) . . ?
N5 C48 C52 106.4(10) . . ?
N5 C48 C49 110.7(10) . . ?
C52 C48 C49 100.0(9) . . ?
N5 C48 H83 113.0 . . ?
C52 C48 H83 113.0 . . ?
C49 C48 H83 113.0 . . ?
C50 C49 C48 114.1(8) . . ?
C50 C49 H74 108.7 . . ?
C48 C49 H74 108.7 . . ?
C50 C49 H75 108.7 . . ?
C48 C49 H75 108.7 . . ?
H74 C49 H75 107.6 . . ?
C56 C50 N6 106.5(10) . . ?
C56 C50 C49 108.9(9) . . ?
N6 C50 C49 109.0(8) . . ?
C56 C50 C55 108.8(9) . . ?
N6 C50 C55 116.8(11) . . ?
C49 C50 C55 106.6(10) . . ?
N6 C51 C53 102.9(12) . . ?
N6 C51 C52 106.6(10) . . ?
C53 C51 C52 111.6(12) . . ?
N6 C51 C54 111.2(13) . . ?
C53 C51 C54 104.7(12) . . ?
C52 C51 C54 118.8(12) . . ?
C51 C52 C48 114.1(10) . . ?
C51 C52 H76 108.7 . . ?
C48 C52 H76 108.7 . . ?
C51 C52 H77 108.7 . . ?
C48 C52 H77 108.7 . . ?
H76 C52 H77 107.6 . . ?
C51 C53 H46 109.5 . . ?
C51 C53 H47 109.5 . . ?
H46 C53 H47 109.5 . . ?
C51 C53 H48 109.5 . . ?
H46 C53 H48 109.5 . . ?
H47 C53 H48 109.5 . . ?
C50 C55 H49 109.5 . . ?
C50 C55 H50 109.5 . . ?
H49 C55 H50 109.5 . . ?
C50 C55 H51 109.5 . . ?
H49 C55 H51 109.5 . . ?
H50 C55 H51 109.5 . . ?
C50 C56 H52 109.5 . . ?
C50 C56 H53 109.5 . . ?
H52 C56 H53 109.5 . . ?
C50 C56 H54 109.5 . . ?
H52 C56 H54 109.5 . . ?
H53 C56 H54 109.5 . . ?
O9 C57 O10 125.0(4) . . ?
O9 C57 C58 117.5(4) . . ?
O10 C57 C58 117.5(4) . . ?
C63 C58 C59 118.8(4) . . ?
C63 C58 C57 120.2(4) . . ?
C59 C58 C57 120.8(4) . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H23 119.9 . . ?
C58 C59 H23 119.9 . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 H24 119.4 . . ?
C61 C60 H24 119.4 . . ?
C60 C61 C62 119.1(5) . . ?
C60 C61 C64 122.4(5) . . ?
C62 C61 C64 118.4(5) . . ?
C63 C62 C61 120.5(5) . . ?
C63 C62 H25 119.7 . . ?
C61 C62 H25 119.7 . . ?
C62 C63 C58 120.3(5) . . ?
C62 C63 H26 119.9 . . ?
C58 C63 H26 119.9 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 118.0(4) . . ?
C69 C64 C61 122.0(4) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H31 120.0 . . ?
C64 C65 H31 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C77 120.0(10) . . ?
C67 C66 C77 120.0(10) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C74 120.1(4) . . ?
C68 C67 C74 119.1(5) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H32 120.0 . . ?
C67 C68 H32 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H33 120.0 . . ?
C64 C69 H33 120.0 . . ?
O11 C70 O12 126.1(4) . . ?
O11 C70 C71 116.5(4) . . ?
O12 C70 C71 117.4(4) . . ?
C72 C71 C76 119.4(5) . . ?
C72 C71 C70 121.1(5) . . ?
C76 C71 C70 119.4(5) . . ?
C73 C72 C71 122.0(6) . . ?
C73 C72 H27 119.0 . . ?
C71 C72 H27 119.0 . . ?
C72 C73 C74 119.8(7) . . ?
C72 C73 H28 120.1 . . ?
C74 C73 H28 120.1 . . ?
C73 C74 C75 119.2(5) . . ?
C73 C74 C67 118.2(7) . . ?
C75 C74 C67 122.6(6) . . ?
C74 C75 C76 120.2(6) . . ?
C74 C75 H29 119.9 . . ?
C76 C75 H29 119.9 . . ?
C71 C76 C75 119.0(6) . . ?
C71 C76 H30 120.5 . . ?
C75 C76 H30 120.5 . . ?
O13 C77 N7 92.5(15) . . ?
O13 C77 C66 112.3(19) . . ?
N7 C77 C66 101.4(14) . . ?
N7 C78 C79 113.0(15) . . ?
N7 C78 C80 105.6(15) . . ?
C79 C78 C80 95.5(14) . . ?
N7 C78 H84 113.7 . . ?
C79 C78 H84 113.7 . . ?
C80 C78 H84 113.7 . . ?
C78 C79 C81 113.6(13) . . ?
C78 C79 H78 108.9 . . ?
C81 C79 H78 108.9 . . ?
C78 C79 H79 108.8 . . ?
C81 C79 H79 108.9 . . ?
H78 C79 H79 107.7 . . ?
C84 C80 C78 104.9(12) . . ?
C84 C80 H80 110.8 . . ?
C78 C80 H80 110.8 . . ?
C84 C80 H81 110.7 . . ?
C78 C80 H81 110.7 . . ?
H80 C80 H81 108.8 . . ?
N8 C81 C83 103.3(15) . . ?
N8 C81 C79 107.0(13) . . ?
C83 C81 C79 110.0(15) . . ?
N8 C81 C82 129.3(18) . . ?
C83 C81 C82 101.7(16) . . ?
C79 C81 C82 104.7(14) . . ?
C81 C82 H55 109.5 . . ?
C81 C82 H56 109.5 . . ?
H55 C82 H56 109.5 . . ?
C81 C82 H57 109.5 . . ?
H55 C82 H57 109.5 . . ?
H56 C82 H57 109.5 . . ?
C81 C83 H58 109.5 . . ?
C81 C83 H59 109.5 . . ?
H58 C83 H59 109.5 . . ?
C81 C83 H60 109.5 . . ?
H58 C83 H60 109.5 . . ?
H59 C83 H60 109.5 . . ?
N8 C84 C86 92.8(14) . . ?
N8 C84 C80 104.4(12) . . ?
C86 C84 C80 107.4(16) . . ?
N8 C84 C85 109.5(19) . . ?
C86 C84 C85 116.7(17) . . ?
C80 C84 C85 122(2) . . ?
C84 C85 H61 109.4 . . ?
C84 C85 H62 109.5 . . ?
H61 C85 H62 109.5 . . ?
C84 C85 H63 109.5 . . ?
H61 C85 H63 109.5 . . ?
H62 C85 H63 109.5 . . ?
C84 C86 H64 109.4 . . ?
C84 C86 H65 109.5 . . ?
H64 C86 H65 109.5 . . ?
C84 C86 H66 109.5 . . ?
H64 C86 H66 109.5 . . ?
H65 C86 H66 109.5 . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Zn1 120.2(3) . . ?
C5 N1 Zn1 122.4(3) . . ?
C16 N2 C12 118.5(4) . . ?
C16 N2 Zn2 120.6(3) . 6_566 ?
C12 N2 Zn2 120.4(3) . 6_566 ?
C17 N3 C18 123.4(6) . . ?
C17 N3 H85 118.3 . . ?
C18 N3 H85 118.3 . . ?
O2 N4 C21 116.8(7) . . ?
O2 N4 C20 112.7(7) . . ?
C21 N4 C20 122.7(7) . . ?
C47 N5 C48 118.9(11) . . ?
C47 N5 H86 120.6 . . ?
C48 N5 H86 120.5 . . ?
O4 N6 C51 113.6(11) . . ?
O4 N6 C50 116.6(10) . . ?
C51 N6 C50 123.0(9) . . ?
C77 N7 C78 115.1(14) . . ?
C77 N7 H87 122.4 . . ?
C78 N7 H87 122.4 . . ?
C81 N8 O14 120.6(16) . . ?
C81 N8 C84 115.9(13) . . ?
O14 N8 C84 111.8(12) . . ?
C27 O5 Zn1 141.0(3) . . ?
C27 O6 Zn2 114.3(3) . . ?
C46 O7 Zn1 119.7(3) . 3_445 ?
C46 O8 Zn2 132.8(3) . 3_445 ?
C57 O9 Zn2 131.0(3) . . ?
C57 O10 Zn1 123.4(3) . . ?
C70 O11 Zn2 129.4(3) . 3_545 ?
C70 O12 Zn1 123.7(3) . 3_545 ?
N1 Zn1 O10 96.54(13) . . ?
N1 Zn1 O12 98.58(13) . 3_455 ?
O10 Zn1 O12 164.74(12) . 3_455 ?
N1 Zn1 O7 106.39(13) . 3 ?
O10 Zn1 O7 90.48(13) . 3 ?
O12 Zn1 O7 87.20(14) 3_455 3 ?
N1 Zn1 O5 98.14(13) . . ?
O10 Zn1 O5 89.31(14) . . ?
O12 Zn1 O5 86.56(14) 3_455 . ?
O7 Zn1 O5 155.32(12) 3 . ?
N1 Zn1 Zn2 167.70(11) . . ?
O10 Zn1 Zn2 82.88(9) . . ?
O12 Zn1 Zn2 81.91(9) 3_455 . ?
O7 Zn1 Zn2 85.90(8) 3 . ?
O5 Zn1 Zn2 69.59(9) . . ?
O11 Zn2 O9 156.27(13) 3_455 . ?
O11 Zn2 N2 107.88(13) 3_455 6_565 ?
O9 Zn2 N2 95.76(13) . 6_565 ?
O11 Zn2 O6 89.62(16) 3_455 . ?
O9 Zn2 O6 88.95(16) . . ?
N2 Zn2 O6 98.25(14) 6_565 . ?
O11 Zn2 O8 88.03(15) 3_455 3 ?
O9 Zn2 O8 87.60(16) . 3 ?
N2 Zn2 O8 95.77(13) 6_565 3 ?
O6 Zn2 O8 165.82(13) . 3 ?
O11 Zn2 Zn1 78.71(9) 3_455 . ?
O9 Zn2 Zn1 77.63(9) . . ?
N2 Zn2 Zn1 168.64(11) 6_565 . ?
O6 Zn2 Zn1 90.92(9) . . ?
O8 Zn2 Zn1 74.91(9) 3 . ?
C51 C54 H67 109.5 . . ?
C51 C54 H68 109.5 . . ?
H67 C54 H68 109.5 . . ?
C51 C54 H69 109.5 . . ?
H67 C54 H69 109.5 . . ?
H68 C54 H69 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
N1 C1 C2 C3 -0.3(9) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C6 -179.6(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C6 C3 C4 C5 179.0(5) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C4 C3 C6 C11 -30.1(8) . . . . ?
C2 C3 C6 C11 149.7(6) . . . . ?
C4 C3 C6 C7 151.6(6) . . . . ?
C2 C3 C6 C7 -28.6(9) . . . . ?
C11 C6 C7 C8 -1.7(10) . . . . ?
C3 C6 C7 C8 176.6(6) . . . . ?
C6 C7 C8 C9 -0.4(12) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C7 C8 C9 C14 179.4(7) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C14 C9 C10 C11 -178.2(6) . . . . ?
C8 C9 C10 C17 -178.8(6) . . . . ?
C14 C9 C10 C17 3.3(9) . . . . ?
C9 C10 C11 C6 -1.9(9) . . . . ?
C17 C10 C11 C6 176.7(5) . . . . ?
C7 C6 C11 C10 2.8(9) . . . . ?
C3 C6 C11 C10 -175.5(5) . . . . ?
N2 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C9 -178.1(5) . . . . ?
C8 C9 C14 C13 47.2(9) . . . . ?
C10 C9 C14 C13 -135.0(6) . . . . ?
C8 C9 C14 C15 -130.7(6) . . . . ?
C10 C9 C14 C15 47.2(9) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C9 C14 C15 C16 177.7(5) . . . . ?
C14 C15 C16 N2 -0.1(7) . . . . ?
C11 C10 C17 O1 66.1(7) . . . . ?
C9 C10 C17 O1 -115.4(6) . . . . ?
C11 C10 C17 N3 -115.3(5) . . . . ?
C9 C10 C17 N3 63.3(7) . . . . ?
N3 C18 C19 C20 -171.9(9) . . . . ?
C22 C18 C19 C20 60.8(15) . . . . ?
C18 C19 C20 N4 -65.3(13) . . . . ?
C18 C19 C20 C24 -177.7(11) . . . . ?
C18 C19 C20 C23 50.6(16) . . . . ?
N4 C21 C22 C18 22(2) . . . . ?
C25 C21 C22 C18 -98.7(15) . . . . ?
C26 C21 C22 C18 143.0(16) . . . . ?
C19 C18 C22 C21 -39.1(19) . . . . ?
N3 C18 C22 C21 -166.6(13) . . . . ?
O5 C27 C28 C33 -167.3(6) . . . . ?
O6 C27 C28 C33 12.5(8) . . . . ?
O5 C27 C28 C29 12.9(8) . . . . ?
O6 C27 C28 C29 -167.3(6) . . . . ?
C33 C28 C29 C30 6.2(11) . . . . ?
C27 C28 C29 C30 -174.0(7) . . . . ?
C28 C29 C30 C31 -1.9(13) . . . . ?
C29 C30 C31 C32 -2.1(13) . . . . ?
C29 C30 C31 C34 179.3(7) . . . . ?
C30 C31 C32 C33 1.8(12) . . . . ?
C34 C31 C32 C33 -179.6(6) . . . . ?
C29 C28 C33 C32 -6.5(10) . . . . ?
C27 C28 C33 C32 173.7(6) . . . . ?
C31 C32 C33 C28 2.6(11) . . . . ?
C30 C31 C34 C35 -30.6(10) . . . . ?
C32 C31 C34 C35 150.8(6) . . . . ?
C30 C31 C34 C39 150.3(7) . . . . ?
C32 C31 C34 C39 -28.2(9) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 -179.0(6) . . . . ?
C39 C34 C35 C47 168.6(9) . . . . ?
C31 C34 C35 C47 -10.5(10) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C47 C35 C36 C37 -169.2(9) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 178.5(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -178.5(5) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 179.0(6) . . . . ?
C38 C37 C40 C45 -154.8(6) . . . . ?
C36 C37 C40 C45 26.8(8) . . . . ?
C38 C37 C40 C41 25.9(8) . . . . ?
C36 C37 C40 C41 -152.5(6) . . . . ?
C45 C40 C41 C42 3.1(10) . . . . ?
C37 C40 C41 C42 -177.6(6) . . . . ?
C40 C41 C42 C43 -2.9(9) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
C41 C42 C43 C46 179.7(5) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C46 C43 C44 C45 -178.0(5) . . . . ?
C43 C44 C45 C40 -0.4(10) . . . . ?
C41 C40 C45 C44 -1.4(10) . . . . ?
C37 C40 C45 C44 179.3(6) . . . . ?
C44 C43 C46 O7 -10.2(7) . . . . ?
C42 C43 C46 O7 171.2(4) . . . . ?
C44 C43 C46 O8 170.1(5) . . . . ?
C42 C43 C46 O8 -8.5(6) . . . . ?
C34 C35 C47 O3 -55.9(15) . . . . ?
C36 C35 C47 O3 113.1(12) . . . . ?
C34 C35 C47 N5 131.9(9) . . . . ?
C36 C35 C47 N5 -59.1(11) . . . . ?
N5 C48 C49 C50 176.7(10) . . . . ?
C52 C48 C49 C50 64.8(13) . . . . ?
C48 C49 C50 C56 -167.1(10) . . . . ?
C48 C49 C50 N6 -51.3(13) . . . . ?
C48 C49 C50 C55 75.6(13) . . . . ?
N6 C51 C52 C48 56.9(15) . . . . ?
C53 C51 C52 C48 168.5(12) . . . . ?
C54 C51 C52 C48 -69.5(15) . . . . ?
N5 C48 C52 C51 176.5(11) . . . . ?
C49 C48 C52 C51 -68.3(14) . . . . ?
O9 C57 C58 C63 4.5(7) . . . . ?
O10 C57 C58 C63 -176.6(5) . . . . ?
O9 C57 C58 C59 -179.8(5) . . . . ?
O10 C57 C58 C59 -0.9(7) . . . . ?
C63 C58 C59 C60 0.1(8) . . . . ?
C57 C58 C59 C60 -175.6(5) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C59 C60 C61 C62 1.5(11) . . . . ?
C59 C60 C61 C64 179.2(6) . . . . ?
C60 C61 C62 C63 -1.0(11) . . . . ?
C64 C61 C62 C63 -178.8(6) . . . . ?
C61 C62 C63 C58 0.1(11) . . . . ?
C59 C58 C63 C62 0.4(10) . . . . ?
C57 C58 C63 C62 176.1(6) . . . . ?
C60 C61 C64 C65 -50.3(8) . . . . ?
C62 C61 C64 C65 127.5(6) . . . . ?
C60 C61 C64 C69 130.5(6) . . . . ?
C62 C61 C64 C69 -51.8(8) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 -179.3(6) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C77 179.2(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C77 C66 C67 C68 -179.2(2) . . . . ?
C65 C66 C67 C74 -169.6(7) . . . . ?
C77 C66 C67 C74 11.1(7) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C74 C67 C68 C69 169.7(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 179.2(6) . . . . ?
O11 C70 C71 C72 -0.5(9) . . . . ?
O12 C70 C71 C72 179.2(6) . . . . ?
O11 C70 C71 C76 176.4(6) . . . . ?
O12 C70 C71 C76 -3.8(8) . . . . ?
C76 C71 C72 C73 3.4(12) . . . . ?
C70 C71 C72 C73 -179.6(7) . . . . ?
C71 C72 C73 C74 -0.2(14) . . . . ?
C72 C73 C74 C75 -5.3(15) . . . . ?
C72 C73 C74 C67 178.1(8) . . . . ?
C66 C67 C74 C73 -135.2(7) . . . . ?
C68 C67 C74 C73 55.1(10) . . . . ?
C66 C67 C74 C75 48.3(11) . . . . ?
C68 C67 C74 C75 -121.4(9) . . . . ?
C73 C74 C75 C76 7.8(15) . . . . ?
C67 C74 C75 C76 -175.8(8) . . . . ?
C72 C71 C76 C75 -0.9(12) . . . . ?
C70 C71 C76 C75 -177.9(7) . . . . ?
C74 C75 C76 C71 -4.7(14) . . . . ?
C65 C66 C77 O13 -16.9(12) . . . . ?
C67 C66 C77 O13 162.3(11) . . . . ?
C65 C66 C77 N7 -114.5(15) . . . . ?
C67 C66 C77 N7 64.8(16) . . . . ?
N7 C78 C79 C81 -177.1(14) . . . . ?
C80 C78 C79 C81 73.4(17) . . . . ?
N7 C78 C80 C84 167.4(14) . . . . ?
C79 C78 C80 C84 -76.8(16) . . . . ?
C78 C79 C81 N8 -62.8(19) . . . . ?
C78 C79 C81 C83 -174.3(17) . . . . ?
C78 C79 C81 C82 77(2) . . . . ?
C78 C80 C84 N8 68.1(16) . . . . ?
C78 C80 C84 C86 165.7(14) . . . . ?
C78 C80 C84 C85 -56(2) . . . . ?
C2 C1 N1 C5 0.8(7) . . . . ?
C2 C1 N1 Zn1 179.9(4) . . . . ?
C4 C5 N1 C1 -1.3(7) . . . . ?
C4 C5 N1 Zn1 179.6(3) . . . . ?
C15 C16 N2 C12 0.8(7) . . . . ?
C15 C16 N2 Zn2 -171.8(3) . . . 6_566 ?
C13 C12 N2 C16 -1.2(8) . . . . ?
C13 C12 N2 Zn2 171.4(5) . . . 6_566 ?
O1 C17 N3 C18 11.4(8) . . . . ?
C10 C17 N3 C18 -167.1(5) . . . . ?
C19 C18 N3 C17 109.8(10) . . . . ?
C22 C18 N3 C17 -124.6(9) . . . . ?
C22 C21 N4 O2 180.0(12) . . . . ?
C25 C21 N4 O2 -64.8(13) . . . . ?
C26 C21 N4 O2 52.1(14) . . . . ?
C22 C21 N4 C20 -33.0(19) . . . . ?
C25 C21 N4 C20 82.3(13) . . . . ?
C26 C21 N4 C20 -160.9(12) . . . . ?
C24 C20 N4 O2 -56.4(13) . . . . ?
C23 C20 N4 O2 73.1(11) . . . . ?
C19 C20 N4 O2 -161.2(9) . . . . ?
C24 C20 N4 C21 155.4(11) . . . . ?
C23 C20 N4 C21 -75.1(14) . . . . ?
C19 C20 N4 C21 50.6(15) . . . . ?
O3 C47 N5 C48 5.0(18) . . . . ?
C35 C47 N5 C48 177.5(9) . . . . ?
C52 C48 N5 C47 -159.6(11) . . . . ?
C49 C48 N5 C47 92.7(14) . . . . ?
C53 C51 N6 O4 51.7(16) . . . . ?
C52 C51 N6 O4 169.2(11) . . . . ?
C54 C51 N6 O4 -59.9(14) . . . . ?
C53 C51 N6 C50 -158.2(12) . . . . ?
C52 C51 N6 C50 -40.7(17) . . . . ?
C54 C51 N6 C50 90.2(15) . . . . ?
C56 C50 N6 O4 -54.4(14) . . . . ?
C49 C50 N6 O4 -171.7(11) . . . . ?
C55 C50 N6 O4 67.4(14) . . . . ?
C56 C50 N6 C51 156.3(12) . . . . ?
C49 C50 N6 C51 39.0(16) . . . . ?
C55 C50 N6 C51 -81.8(16) . . . . ?
O13 C77 N7 C78 59(2) . . . . ?
C66 C77 N7 C78 172.3(15) . . . . ?
C79 C78 N7 C77 57(3) . . . . ?
C80 C78 N7 C77 159.7(18) . . . . ?
C83 C81 N8 O14 -55(2) . . . . ?
C79 C81 N8 O14 -171.5(16) . . . . ?
C82 C81 N8 O14 62(3) . . . . ?
C83 C81 N8 C84 164.4(16) . . . . ?
C79 C81 N8 C84 48(2) . . . . ?
C82 C81 N8 C84 -78(3) . . . . ?
C86 C84 N8 C81 -164.9(17) . . . . ?
C80 C84 N8 C81 -56(2) . . . . ?
C85 C84 N8 C81 75(2) . . . . ?
C86 C84 N8 O14 51.5(19) . . . . ?
C80 C84 N8 O14 160.3(17) . . . . ?
C85 C84 N8 O14 -68(2) . . . . ?
O6 C27 O5 Zn1 -9.3(9) . . . . ?
C28 C27 O5 Zn1 170.4(4) . . . . ?
O5 C27 O6 Zn2 3.7(7) . . . . ?
C28 C27 O6 Zn2 -176.0(4) . . . . ?
O8 C46 O7 Zn1 -9.7(6) . . . 3_445 ?
C43 C46 O7 Zn1 170.7(3) . . . 3_445 ?
O7 C46 O8 Zn2 13.0(7) . . . 3_445 ?
C43 C46 O8 Zn2 -167.4(3) . . . 3_445 ?
O10 C57 O9 Zn2 2.3(7) . . . . ?
C58 C57 O9 Zn2 -178.9(3) . . . . ?
O9 C57 O10 Zn1 -0.6(7) . . . . ?
C58 C57 O10 Zn1 -179.4(3) . . . . ?
O12 C70 O11 Zn2 1.0(8) . . . 3_545 ?
C71 C70 O11 Zn2 -179.3(4) . . . 3_545 ?
O11 C70 O12 Zn1 -4.3(7) . . . 3_545 ?
C71 C70 O12 Zn1 176.0(4) . . . 3_545 ?

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.099




####################################################################### 
# 
# 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_DT-PCP-DCM
_database_code_depnum_ccdc_archive 'CCDC 2172786'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSD01_DT-PCP-DCM          
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE:  Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 9.5 DCM molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
The calculated crystal density has been calculated by assuming that the structure
contains 9.5 DCM molecules.
;
_vrf_PLAT046_DT-PCP-DCM          
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.239 Check
RESPONSE:  Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 9.5 DCM molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
F(000), M, mu, D and the given formula have been calculated by assuming that the structure
contains 9.5 DCM molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2, +9.5[C H2 Cl2]'
_chemical_formula_sum            'C95.5 H106 N8 O14 Zn2 Cl19'
_chemical_formula_weight         2394.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2601 0.5359 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.173(13)
_cell_length_b                   28.219(14)
_cell_length_c                   35.844(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.199(7)
_cell_angle_gamma                90
_cell_volume                     25665(22)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5098
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_F_000             6648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4125
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29390
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_theta_min         0.626
_diffrn_reflns_theta_max         15.537
_diffrn_reflns_theta_full        14.330
_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             29390
_reflns_number_gt                17498
_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.

 Structure factors included contributions from the .fab file.

 _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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
Crystals were solvent-exchanged with DCM by soaking to DCM over 7 days.
A few crystal with the solvent was covered with Paraton oil, and one crystal was picked up
and quickly transferred onto the diffractometer under a cold stream.
Despite our many attempts, the crystals did not produce clear
diffraction spots at a high angle region (0.8~1.0 A) probably due to the flexible
nature of the bearing TEMPO groups and framework itself. Several thermal and
structural restraints (DFIX,DANG,FLAT,ISOR,RIGU,and SIMU) were applied to the TEMPO
groups to maintain sensible chemical geometries and Uij tensors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         29390
_refine_ls_number_parameters     950
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.3471
_refine_ls_wR_factor_gt          0.3275
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.182
_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
C1 C 0.6387(2) 1.0402(2) 0.47625(15) 0.0667(14) Uani 1 1 d . . . . .
H1 H 0.664038 1.060372 0.492143 0.080 Uiso 1 1 calc R U . . .
C2 C 0.6403(3) 1.0341(3) 0.43906(17) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.667299 1.048529 0.429493 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6020(2) 1.0063(2) 0.41500(14) 0.0680(14) Uani 1 1 d . . . . .
C4 C 0.5653(2) 0.9844(2) 0.43068(14) 0.0615(13) Uani 1 1 d . . . . .
H3 H 0.539233 0.964346 0.415419 0.074 Uiso 1 1 calc R U . . .
C5 C 0.56704(19) 0.9920(2) 0.46918(13) 0.0567(12) Uani 1 1 d . . . . .
H4 H 0.541399 0.977206 0.479994 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6034(3) 0.9981(2) 0.37488(15) 0.0772(17) Uani 1 1 d . . . . .
C7 C 0.6225(4) 1.0337(3) 0.3544(2) 0.109(3) Uani 1 1 d . . . . .
H5 H 0.632187 1.063749 0.366009 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6271(4) 1.0251(3) 0.31800(19) 0.112(3) Uani 1 1 d . . . . .
H6 H 0.641385 1.048880 0.304757 0.134 Uiso 1 1 calc R U . . .
C9 C 0.6114(3) 0.9828(3) 0.30013(16) 0.0823(18) Uani 1 1 d . . . . .
C10 C 0.5900(2) 0.9479(3) 0.31910(15) 0.0740(16) Uani 1 1 d . . . . .
C11 C 0.5862(3) 0.9567(3) 0.35610(16) 0.0827(19) Uani 1 1 d . . . . .
H7 H 0.571061 0.933180 0.369061 0.099 Uiso 1 1 calc R U . . .
C12 C 0.6676(2) 0.9819(3) 0.21303(16) 0.0781(17) Uani 1 1 d . . . . .
H8 H 0.699429 0.990516 0.206548 0.094 Uiso 1 1 calc R U . . .
C13 C 0.6643(3) 0.9861(3) 0.25087(17) 0.092(2) Uani 1 1 d . . . . .
H9 H 0.694091 0.996070 0.270232 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6175(3) 0.9756(2) 0.26023(16) 0.0791(18) Uani 1 1 d . . . . .
C15 C 0.5766(2) 0.9592(2) 0.23154(15) 0.0651(14) Uani 1 1 d . . . . .
H10 H 0.544107 0.950432 0.237009 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5831(2) 0.9556(2) 0.19486(14) 0.0581(12) Uani 1 1 d . . . . .
H11 H 0.554323 0.944813 0.174983 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5743(3) 0.8992(3) 0.30202(16) 0.0815(18) Uani 1 1 d . . . . .
C18 C 0.6502(5) 0.8043(4) 0.2168(2) 0.213(6) Uani 1 1 d D U . . .
C19 C 0.6453(7) 0.8404(4) 0.2440(3) 0.215(6) Uani 1 1 d D U . . .
H33 H 0.638697 0.870592 0.229544 0.258 Uiso 1 1 calc R U . . .
H34 H 0.680247 0.843473 0.262316 0.258 Uiso 1 1 calc R U . . .
C20 C 0.6067(5) 0.8375(3) 0.2669(3) 0.147(4) Uani 1 1 d D U . . .
H82 H 0.571273 0.841180 0.248675 0.176 Uiso 1 1 calc R U . . .
C21 C 0.6083(8) 0.7923(5) 0.2823(4) 0.226(6) Uani 1 1 d D U . . .
H35 H 0.582278 0.789995 0.298107 0.272 Uiso 1 1 calc R U . . .
H36 H 0.643716 0.786420 0.299238 0.272 Uiso 1 1 calc R U . . .
C22 C 0.5952(7) 0.7517(4) 0.2482(4) 0.251(7) Uani 1 1 d D U . . .
C23 C 0.5975(9) 0.7058(5) 0.2682(5) 0.324(13) Uani 1 1 d D U . . .
H46 H 0.568882 0.704110 0.281432 0.486 Uiso 1 1 calc R U . . .
H47 H 0.593690 0.679967 0.249493 0.486 Uiso 1 1 calc R U . . .
H48 H 0.631458 0.702851 0.287145 0.486 Uiso 1 1 calc R U . . .
C24 C 0.5417(4) 0.7545(8) 0.2190(6) 0.376(16) Uani 1 1 d D U . . .
H91 H 0.546630 0.765605 0.194229 0.563 Uiso 1 1 calc R U . . .
H92 H 0.518823 0.776739 0.228352 0.563 Uiso 1 1 calc R U . . .
H93 H 0.525283 0.723084 0.215791 0.563 Uiso 1 1 calc R U . . .
C25 C 0.7083(4) 0.7986(6) 0.2142(4) 0.326(13) Uani 1 1 d D U . . .
H52 H 0.710336 0.773751 0.195460 0.490 Uiso 1 1 calc R U . . .
H53 H 0.720800 0.828614 0.205874 0.490 Uiso 1 1 calc R U . . .
H54 H 0.730439 0.789819 0.239444 0.490 Uiso 1 1 calc R U . . .
C26 C 0.6208(5) 0.8134(5) 0.1760(3) 0.187(6) Uani 1 1 d D U . . .
H55 H 0.626539 0.787006 0.159761 0.281 Uiso 1 1 calc R U . . .
H56 H 0.583108 0.816344 0.174670 0.281 Uiso 1 1 calc R U . . .
H57 H 0.633623 0.842846 0.167002 0.281 Uiso 1 1 calc R U . . .
C27 C 0.55591(18) 0.96131(16) 0.58515(14) 0.0482(10) Uani 1 1 d . . . . .
C28 C 0.5190(2) 0.92226(19) 0.58573(15) 0.0606(13) Uani 1 1 d . . . . .
C29 C 0.5115(3) 0.9055(3) 0.62046(18) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.532035 0.918142 0.643943 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4757(3) 0.8720(3) 0.6213(2) 0.114(3) Uani 1 1 d . . . . .
H13 H 0.470459 0.861820 0.645371 0.137 Uiso 1 1 calc R U . . .
C31 C 0.4461(3) 0.8519(3) 0.5875(2) 0.100(2) Uani 1 1 d . . . . .
C32 C 0.4544(2) 0.8668(2) 0.55337(19) 0.0769(17) Uani 1 1 d . . . . .
H14 H 0.434349 0.853601 0.529941 0.092 Uiso 1 1 calc R U . . .
C33 C 0.4913(2) 0.90051(19) 0.55273(16) 0.0642(13) Uani 1 1 d . . . . .
H15 H 0.498029 0.909230 0.528787 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4072(2) 0.8148(2) 0.5900(2) 0.123(3) Uani 1 1 d G . . . .
C35 C 0.41907(18) 0.7762(2) 0.6147(2) 0.162(5) Uani 1 1 d G . . . .
H16 H 0.453946 0.771887 0.629945 0.195 Uiso 1 1 calc R U . . .
C36 C 0.3800(2) 0.7438(2) 0.6169(2) 0.154(5) Uani 1 1 d G . . . .
H17 H 0.388086 0.717339 0.633772 0.184 Uiso 1 1 calc R U . . .
C37 C 0.3289(2) 0.7500(2) 0.5946(2) 0.155(5) Uani 1 1 d G . . . .
C38 C 0.31703(18) 0.7887(2) 0.5699(2) 0.260(11) Uani 1 1 d DG . . . .
C39 C 0.3561(2) 0.8211(2) 0.5676(2) 0.171(6) Uani 1 1 d G . . . .
H18 H 0.348014 0.847485 0.550802 0.205 Uiso 1 1 calc R U . . .
C40 C 0.2905(3) 0.7086(3) 0.5907(3) 0.125(4) Uani 1 1 d . . . . .
C41 C 0.2849(4) 0.6912(3) 0.6245(2) 0.131(4) Uani 1 1 d . . . . .
H19 H 0.304843 0.703400 0.648351 0.157 Uiso 1 1 calc R U . . .
C42 C 0.2496(3) 0.6555(3) 0.6233(2) 0.103(3) Uani 1 1 d . . . . .
H20 H 0.245991 0.642147 0.646849 0.124 Uiso 1 1 calc R U . . .
C43 C 0.2189(3) 0.6378(2) 0.58945(17) 0.0776(17) Uani 1 1 d . . . . .
C44 C 0.2265(3) 0.6561(3) 0.5554(2) 0.106(3) Uani 1 1 d . . . . .
H21 H 0.206225 0.644584 0.531423 0.127 Uiso 1 1 calc R U . . .
C45 C 0.2628(3) 0.6904(3) 0.5562(2) 0.121(3) Uani 1 1 d . . . . .
H22 H 0.269094 0.701857 0.532853 0.145 Uiso 1 1 calc R U . . .
C46 C 0.17992(18) 0.60004(17) 0.58903(15) 0.0523(11) Uani 1 1 d . . . . .
C57 C 0.6971(2) 0.97467(18) 0.60143(15) 0.0557(11) Uani 1 1 d . . . . .
C58 C 0.7359(2) 0.9386(2) 0.59909(16) 0.0692(15) Uani 1 1 d . . . . .
C59 C 0.7609(3) 0.9115(3) 0.63082(17) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.754338 0.918256 0.655193 0.105 Uiso 1 1 calc R U . . .
C60 C 0.7935(3) 0.8767(3) 0.6279(2) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.809120 0.858836 0.650308 0.114 Uiso 1 1 calc R U . . .
C61 C 0.8061(3) 0.8648(3) 0.5929(2) 0.105(3) Uani 1 1 d . . . . .
C62 C 0.7829(3) 0.8947(3) 0.5608(2) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.790923 0.889441 0.536650 0.121 Uiso 1 1 calc R U . . .
C63 C 0.7498(3) 0.9300(3) 0.56449(17) 0.091(2) Uani 1 1 d . . . . .
H26 H 0.735596 0.949681 0.542930 0.109 Uiso 1 1 calc R U . . .
C64 C 0.8426(3) 0.8269(2) 0.58943(16) 0.103(3) Uani 1 1 d G . . . .
C65 C 0.8829(3) 0.8156(3) 0.62131(15) 0.208(8) Uani 1 1 d G . . . .
H27 H 0.888039 0.833969 0.644123 0.249 Uiso 1 1 calc R U . . .
C66 C 0.9159(3) 0.7774(3) 0.61980(15) 0.230(9) Uani 1 1 d G . . . .
H28 H 0.943484 0.769626 0.641588 0.276 Uiso 1 1 calc R U . . .
C67 C 0.9084(2) 0.75044(19) 0.58642(16) 0.089(2) Uani 1 1 d G . . . .
C68 C 0.8680(3) 0.7618(2) 0.55454(14) 0.149(4) Uani 1 1 d G . . . .
H29 H 0.862959 0.743356 0.531727 0.179 Uiso 1 1 calc R U . . .
C69 C 0.8351(2) 0.8000(2) 0.55605(14) 0.145(4) Uani 1 1 d G U . . .
C70 C 0.9430(3) 0.7097(2) 0.5850(2) 0.0840(19) Uani 1 1 d . . . . .
C71 C 0.9632(3) 0.6819(3) 0.61658(18) 0.0828(19) Uani 1 1 d . . . . .
H37 H 0.954432 0.689126 0.640149 0.099 Uiso 1 1 calc R U . . .
C72 C 0.9946(2) 0.6454(2) 0.61534(16) 0.0691(14) Uani 1 1 d . . . . .
H30 H 1.008693 0.627726 0.638114 0.083 Uiso 1 1 calc R U . . .
C73 C 1.0071(2) 0.63243(19) 0.58121(15) 0.0583(12) Uani 1 1 d . . . . .
C74 C 0.9862(3) 0.6585(2) 0.54876(18) 0.0839(19) Uani 1 1 d . . . . .
H31 H 0.994549 0.650597 0.525175 0.101 Uiso 1 1 calc R U . . .
C75 C 0.9542(3) 0.6952(3) 0.5502(2) 0.099(2) Uani 1 1 d . . . . .
H32 H 0.938585 0.711789 0.527117 0.119 Uiso 1 1 calc R U . . .
C76 C 1.04368(19) 0.59109(18) 0.58070(14) 0.0540(11) Uani 1 1 d . . . . .
C77 C 0.7917(7) 0.8051(5) 0.5230(4) 0.192(6) Uani 1 1 d . U . . .
C78 C 0.7683(6) 0.8071(6) 0.3827(4) 0.200(6) Uani 1 1 d D U . . .
C79 C 0.8031(6) 0.7994(7) 0.4235(4) 0.215(6) Uani 1 1 d . U . . .
H38 H 0.837339 0.815688 0.426348 0.258 Uiso 1 1 calc R U . . .
H39 H 0.809970 0.765120 0.428285 0.258 Uiso 1 1 calc R U . . .
C80 C 0.7737(6) 0.8198(6) 0.4530(3) 0.199(6) Uani 1 1 d . U . . .
H83 H 0.741101 0.801072 0.452561 0.238 Uiso 1 1 calc R U . . .
C81 C 0.7599(6) 0.8735(6) 0.4452(4) 0.210(6) Uani 1 1 d . U . . .
H40 H 0.744693 0.886509 0.465718 0.252 Uiso 1 1 calc R U . . .
H41 H 0.792314 0.891615 0.445042 0.252 Uiso 1 1 calc R U . . .
C82 C 0.7196(4) 0.8783(5) 0.4055(4) 0.149(4) Uani 1 1 d D U . . .
C83 C 0.7258(6) 0.7700(6) 0.3694(5) 0.285(11) Uani 1 1 d D U . . .
H58 H 0.741599 0.738324 0.373133 0.427 Uiso 1 1 calc R U . . .
H59 H 0.699238 0.772849 0.384398 0.427 Uiso 1 1 calc R U . . .
H60 H 0.709002 0.774794 0.342064 0.427 Uiso 1 1 calc R U . . .
C84 C 0.8023(5) 0.8060(6) 0.3547(4) 0.217(7) Uani 1 1 d D U . . .
H61 H 0.820779 0.775553 0.356730 0.326 Uiso 1 1 calc R U . . .
H62 H 0.780254 0.809924 0.328538 0.326 Uiso 1 1 calc R U . . .
H63 H 0.828081 0.831791 0.360573 0.326 Uiso 1 1 calc R U . . .
C85 C 0.6646(5) 0.8641(5) 0.4055(4) 0.183(5) Uani 1 1 d D U . . .
H64 H 0.663639 0.830190 0.411091 0.274 Uiso 1 1 calc R U . . .
H65 H 0.652888 0.882183 0.425288 0.274 Uiso 1 1 calc R U . . .
H66 H 0.641134 0.870771 0.380248 0.274 Uiso 1 1 calc R U . . .
C86 C 0.7192(5) 0.9305(5) 0.3969(4) 0.199(6) Uani 1 1 d D U . . .
H67 H 0.754842 0.940830 0.396687 0.298 Uiso 1 1 calc R U . . .
H68 H 0.695302 0.936623 0.371670 0.298 Uiso 1 1 calc R U . . .
H69 H 0.707055 0.948035 0.416710 0.298 Uiso 1 1 calc R U . . .
N1 N 0.60317(15) 1.01913(14) 0.49127(11) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.62815(15) 0.96654(13) 0.18607(11) 0.0486(9) Uani 1 1 d . . . . .
N3 N 0.6129(3) 0.8758(2) 0.29275(16) 0.104(2) Uani 1 1 d . . . . .
H85 H 0.645292 0.884881 0.303633 0.125 Uiso 1 1 calc R U . . .
N4 N 0.6362(4) 0.7564(3) 0.2282(2) 0.182(4) Uani 1 1 d D U . . .
N5 N 0.2248(5) 0.7988(10) 0.5747(6) 0.436(11) Uani 1 1 d D U . A 1
H86 H 0.236278 0.785002 0.597203 0.523 Uiso 1 1 calc R U . A 1
O1 O 0.5291(3) 0.8860(2) 0.29653(15) 0.1094(18) Uani 1 1 d . . . . .
O2 O 0.6462(5) 0.7212(3) 0.2086(3) 0.226(5) Uani 1 1 d . U . . .
O3 O 0.55898(13) 0.97662(11) 0.55331(9) 0.0493(7) Uani 1 1 d . . . . .
O4 O 0.58173(15) 0.97706(13) 0.61680(10) 0.0627(10) Uani 1 1 d . . . . .
O5 O 0.17580(14) 0.58469(13) 0.62029(10) 0.0612(9) Uani 1 1 d . . . . .
O6 O 0.15372(13) 0.58604(12) 0.55625(10) 0.0565(8) Uani 1 1 d . . . . .
N7 N 0.8109(4) 0.8155(5) 0.4898(3) 0.195(5) Uani 1 1 d . U . . .
H87 H 0.844838 0.819258 0.491778 0.234 Uiso 1 1 calc R U . . .
N8 N 0.7440(6) 0.8526(6) 0.3769(3) 0.219(5) Uani 1 1 d . U . . .
O7 O 0.2557(9) 0.8379(11) 0.5227(8) 0.66(2) Uani 1 1 d D U . B 1
O9 O 0.66989(13) 0.99059(13) 0.57010(10) 0.0572(8) Uani 1 1 d . . . . .
O10 O 0.69171(15) 0.98672(14) 0.63421(10) 0.0629(9) Uani 1 1 d . . . . .
O11 O 1.06713(15) 0.57524(14) 0.61170(10) 0.0659(10) Uani 1 1 d . . . . .
O12 O 1.04689(13) 0.57742(12) 0.54801(9) 0.0549(8) Uani 1 1 d . . . . .
O13 O 0.7432(4) 0.7989(6) 0.5201(4) 0.272(8) Uani 1 1 d . U . . .
O14 O 0.7177(6) 0.8651(7) 0.3399(3) 0.310(8) Uani 1 1 d . U . . .
Zn1 Zn 0.60475(2) 1.03064(2) 0.54676(2) 0.04052(15) Uani 1 1 d . . . . .
Zn2 Zn 0.63070(2) 1.03178(2) 0.63024(2) 0.04153(15) Uani 1 1 d . . . . .
C47 C 0.2637(5) 0.8078(7) 0.5486(5) 0.466(14) Uani 1 1 d D U . . .
C48 C 0.0871(7) 0.8057(7) 0.5105(5) 0.442(11) Uani 1 1 d D U . . .
C49 C 0.1402(6) 0.7818(9) 0.5297(5) 0.424(12) Uani 1 1 d D U . . .
H42 H 0.133635 0.750254 0.539703 0.508 Uiso 1 1 calc R U . . .
H43 H 0.161047 0.777148 0.510313 0.508 Uiso 1 1 calc R U . . .
C50 C 0.1711(6) 0.8125(10) 0.5625(5) 0.434(11) Uani 1 1 d D U . . .
H84 H 0.167185 0.847072 0.556294 0.521 Uiso 1 1 calc R U . A 1
C51 C 0.1397(6) 0.7976(10) 0.5914(5) 0.463(12) Uani 1 1 d D U . . .
H44 H 0.136621 0.762645 0.591279 0.556 Uiso 1 1 calc R U . . .
H45 H 0.159004 0.807514 0.617539 0.556 Uiso 1 1 calc R U . . .
C52 C 0.0848(7) 0.8193(7) 0.5821(6) 0.415(11) Uani 1 1 d D U . . .
C53 C 0.0945(11) 0.8538(8) 0.4950(6) 0.483(11) Uani 1 1 d D U . . .
H70 H 0.114816 0.850915 0.475439 0.725 Uiso 1 1 calc R U . . .
H71 H 0.060065 0.867831 0.483350 0.725 Uiso 1 1 calc R U . . .
H72 H 0.113658 0.874120 0.515962 0.725 Uiso 1 1 calc R U . . .
C54 C 0.0551(9) 0.7770(10) 0.4777(6) 0.483(11) Uani 1 1 d D U . . .
H73 H 0.074623 0.773710 0.457749 0.725 Uiso 1 1 calc R U . . .
H74 H 0.048361 0.745579 0.487065 0.725 Uiso 1 1 calc R U . . .
H75 H 0.021535 0.793063 0.466921 0.725 Uiso 1 1 calc R U . . .
C55 C 0.0495(9) 0.7979(10) 0.6050(6) 0.483(11) Uani 1 1 d D U . . .
H76 H 0.050594 0.763311 0.603205 0.725 Uiso 1 1 calc R U . . .
H77 H 0.061636 0.807585 0.631967 0.725 Uiso 1 1 calc R U . . .
H78 H 0.013322 0.808998 0.594635 0.725 Uiso 1 1 calc R U . . .
C56 C 0.0810(11) 0.8723(7) 0.5863(6) 0.483(11) Uani 1 1 d D U . . .
H88 H 0.103489 0.888016 0.571832 0.725 Uiso 1 1 calc R U . . .
H89 H 0.044395 0.882392 0.576209 0.725 Uiso 1 1 calc R U . . .
H90 H 0.092709 0.880980 0.613541 0.725 Uiso 1 1 calc R U . . .
N6 N 0.0566(6) 0.8100(7) 0.5399(4) 0.406(10) Uani 1 1 d D U . . .
O8 O 0.0014(8) 0.8052(10) 0.5405(8) 0.464(14) Uani 1 1 d . 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
C1 N1 1.325(6) . ?
C1 C2 1.355(7) . ?
C2 C3 1.392(8) . ?
C3 C4 1.372(7) . ?
C3 C6 1.467(7) . ?
C4 C5 1.386(6) . ?
C5 N1 1.319(6) . ?
C6 C11 1.370(9) . ?
C6 C7 1.405(9) . ?
C7 C8 1.362(9) . ?
C8 C9 1.370(10) . ?
C9 C10 1.389(9) . ?
C9 C14 1.492(7) . ?
C10 C11 1.377(7) . ?
C10 C17 1.520(10) . ?
C12 N2 1.303(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.371(8) . ?
C15 C16 1.370(6) . ?
C16 N2 1.331(6) . ?
C17 O1 1.212(8) . ?
C17 N3 1.315(9) . ?
C18 C19 1.438(13) . ?
C18 N4 1.484(14) . ?
C18 C26 1.499(8) . ?
C18 C25 1.555(9) . ?
C19 C20 1.451(14) . ?
C20 C21 1.386(14) . ?
C20 N3 1.408(10) . ?
C21 C22 1.650(16) . ?
C22 N4 1.435(16) . ?
C22 C23 1.475(9) . ?
C22 C24 1.531(9) . ?
C27 O3 1.241(5) . ?
C27 O4 1.251(6) . ?
C27 C28 1.469(6) . ?
C28 C33 1.372(7) . ?
C28 C29 1.390(7) . ?
C29 C30 1.336(8) . ?
C30 C31 1.389(10) . ?
C31 C32 1.361(9) . ?
C31 C34 1.478(6) . ?
C32 C33 1.360(7) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.527(7) . ?
C38 C39 1.3900 . ?
C38 C47 1.516(9) . ?
C40 C41 1.350(11) . ?
C40 C45 1.370(11) . ?
C41 C42 1.360(9) . ?
C42 C43 1.373(8) . ?
C43 C44 1.385(8) . ?
C43 C46 1.473(7) . ?
C44 C45 1.349(9) . ?
C46 O5 1.230(6) . ?
C46 O6 1.269(6) . ?
C57 O9 1.257(6) . ?
C57 O10 1.264(6) . ?
C57 C58 1.453(7) . ?
C58 C59 1.393(8) . ?
C58 C63 1.397(8) . ?
C59 C60 1.323(9) . ?
C60 C61 1.413(9) . ?
C61 C62 1.435(10) . ?
C61 C64 1.461(7) . ?
C62 C63 1.349(9) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.470(7) . ?
C68 C69 1.3900 . ?
C69 C77 1.432(14) . ?
C70 C71 1.372(9) . ?
C70 C75 1.413(9) . ?
C71 C72 1.326(8) . ?
C72 C73 1.390(7) . ?
C73 C74 1.372(8) . ?
C73 C76 1.513(7) . ?
C74 C75 1.340(9) . ?
C76 O11 1.215(6) . ?
C76 O12 1.256(6) . ?
C77 O13 1.260(17) . ?
C77 N7 1.433(18) . ?
C78 N8 1.424(18) . ?
C78 C84 1.497(9) . ?
C78 C83 1.517(10) . ?
C78 C79 1.537(19) . ?
C79 C80 1.564(17) . ?
C80 N7 1.439(13) . ?
C80 C81 1.57(2) . ?
C81 C82 1.555(16) . ?
C82 C85 1.495(9) . ?
C82 C86 1.505(9) . ?
C82 N8 1.517(17) . ?
N1 Zn1 2.006(4) . ?
N2 Zn2 2.019(4) 6_575 ?
N4 O2 1.279(10) . ?
N5 C50 1.417(15) . ?
N5 C47 1.56(2) . ?
O3 Zn1 1.988(3) . ?
O4 Zn2 1.989(3) . ?
O5 Zn2 1.989(3) 3_445 ?
O6 Zn1 1.997(3) 3_445 ?
N8 O14 1.384(14) . ?
O7 C47 1.239(16) . ?
O9 Zn1 2.045(4) . ?
O10 Zn2 2.019(4) . ?
O11 Zn2 2.042(4) 3_545 ?
O12 Zn1 2.018(3) 3_545 ?
Zn1 Zn2 2.9013(16) . ?
C48 N6 1.47(2) . ?
C48 C53 1.497(10) . ?
C48 C54 1.501(10) . ?
C48 C49 1.548(16) . ?
C49 C50 1.526(16) . ?
C50 C51 1.530(17) . ?
C51 C52 1.521(16) . ?
C52 C55 1.502(9) . ?
C52 C56 1.510(10) . ?
C52 N6 1.54(2) . ?
N6 O8 1.46(2) . ?

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
N1 C1 C2 122.4(5) . . ?
C1 C2 C3 119.3(5) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 C6 121.3(5) . . ?
C2 C3 C6 120.5(5) . . ?
C3 C4 C5 118.9(5) . . ?
N1 C5 C4 122.1(4) . . ?
C11 C6 C7 118.1(5) . . ?
C11 C6 C3 122.1(5) . . ?
C7 C6 C3 119.8(6) . . ?
C8 C7 C6 119.9(7) . . ?
C7 C8 C9 121.1(7) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 C14 118.5(6) . . ?
C10 C9 C14 121.6(6) . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 C17 118.3(6) . . ?
C9 C10 C17 123.0(5) . . ?
C6 C11 C10 122.3(6) . . ?
N2 C12 C13 121.8(5) . . ?
C14 C13 C12 119.4(6) . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 C9 121.2(6) . . ?
C13 C14 C9 121.0(6) . . ?
C16 C15 C14 119.1(5) . . ?
N2 C16 C15 122.4(5) . . ?
O1 C17 N3 125.8(7) . . ?
O1 C17 C10 120.0(6) . . ?
N3 C17 C10 114.1(7) . . ?
C19 C18 N4 113.0(8) . . ?
C19 C18 C26 115.4(11) . . ?
N4 C18 C26 108.8(9) . . ?
C19 C18 C25 111.5(13) . . ?
N4 C18 C25 103.6(8) . . ?
C26 C18 C25 103.5(8) . . ?
C18 C19 C20 122.2(12) . . ?
C21 C20 N3 117.2(8) . . ?
C21 C20 C19 108.7(10) . . ?
N3 C20 C19 110.2(10) . . ?
C20 C21 C22 111.4(10) . . ?
N4 C22 C23 112.2(10) . . ?
N4 C22 C24 109.0(9) . . ?
C23 C22 C24 107.5(10) . . ?
N4 C22 C21 105.1(10) . . ?
C23 C22 C21 105.8(12) . . ?
C24 C22 C21 117.3(15) . . ?
O3 C27 O4 124.6(4) . . ?
O3 C27 C28 117.7(4) . . ?
O4 C27 C28 117.7(4) . . ?
C33 C28 C29 117.3(5) . . ?
C33 C28 C27 122.3(4) . . ?
C29 C28 C27 120.4(5) . . ?
C30 C29 C28 121.0(6) . . ?
C29 C30 C31 120.9(7) . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 C34 122.4(7) . . ?
C30 C31 C34 118.8(7) . . ?
C33 C32 C31 120.1(6) . . ?
C32 C33 C28 121.8(5) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 122.9(5) . . ?
C39 C34 C31 117.0(5) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 118.3(5) . . ?
C38 C37 C40 120.2(5) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C47 109.6(8) . . ?
C37 C38 C47 129.4(8) . . ?
C38 C39 C34 120.0 . . ?
C41 C40 C45 121.6(6) . . ?
C41 C40 C37 114.3(7) . . ?
C45 C40 C37 124.1(7) . . ?
C40 C41 C42 117.5(7) . . ?
C41 C42 C43 122.9(7) . . ?
C42 C43 C44 117.6(6) . . ?
C42 C43 C46 121.7(5) . . ?
C44 C43 C46 120.7(6) . . ?
C45 C44 C43 120.0(7) . . ?
C44 C45 C40 120.1(7) . . ?
O5 C46 O6 125.8(4) . . ?
O5 C46 C43 117.4(5) . . ?
O6 C46 C43 116.7(4) . . ?
O9 C57 O10 124.5(5) . . ?
O9 C57 C58 116.7(5) . . ?
O10 C57 C58 118.8(5) . . ?
C59 C58 C63 117.2(5) . . ?
C59 C58 C57 122.1(5) . . ?
C63 C58 C57 120.7(5) . . ?
C60 C59 C58 121.8(6) . . ?
C59 C60 C61 122.7(6) . . ?
C60 C61 C62 115.5(6) . . ?
C60 C61 C64 123.2(6) . . ?
C62 C61 C64 121.2(6) . . ?
C63 C62 C61 120.6(6) . . ?
C62 C63 C58 122.0(6) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 118.6(5) . . ?
C69 C64 C61 121.2(5) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 120.1(5) . . ?
C66 C67 C70 119.9(5) . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 C77 114.8(6) . . ?
C64 C69 C77 124.9(6) . . ?
C71 C70 C75 116.2(6) . . ?
C71 C70 C67 122.3(6) . . ?
C75 C70 C67 121.3(6) . . ?
C72 C71 C70 122.3(6) . . ?
C71 C72 C73 121.0(6) . . ?
C74 C73 C72 118.3(5) . . ?
C74 C73 C76 121.7(5) . . ?
C72 C73 C76 120.0(5) . . ?
C75 C74 C73 120.3(5) . . ?
C74 C75 C70 121.7(6) . . ?
O11 C76 O12 127.3(5) . . ?
O11 C76 C73 116.9(4) . . ?
O12 C76 C73 115.8(4) . . ?
O13 C77 C69 129.4(15) . . ?
O13 C77 N7 120.6(12) . . ?
C69 C77 N7 109.9(14) . . ?
N8 C78 C84 103.8(14) . . ?
N8 C78 C83 108.0(14) . . ?
C84 C78 C83 106.6(9) . . ?
N8 C78 C79 114.0(13) . . ?
C84 C78 C79 108.8(13) . . ?
C83 C78 C79 114.9(15) . . ?
C78 C79 C80 108.3(12) . . ?
N7 C80 C79 104.6(10) . . ?
N7 C80 C81 108.6(13) . . ?
C79 C80 C81 111.4(14) . . ?
C82 C81 C80 108.8(12) . . ?
C85 C82 C86 107.6(9) . . ?
C85 C82 N8 115.9(12) . . ?
C86 C82 N8 108.3(12) . . ?
C85 C82 C81 114.5(12) . . ?
C86 C82 C81 104.0(11) . . ?
N8 C82 C81 105.8(10) . . ?
C5 N1 C1 119.2(4) . . ?
C5 N1 Zn1 121.8(3) . . ?
C1 N1 Zn1 119.0(3) . . ?
C12 N2 C16 119.3(4) . . ?
C12 N2 Zn2 121.0(3) . 6_575 ?
C16 N2 Zn2 119.2(3) . 6_575 ?
C17 N3 C20 125.5(9) . . ?
O2 N4 C22 118.7(9) . . ?
O2 N4 C18 117.2(8) . . ?
C22 N4 C18 119.1(8) . . ?
C50 N5 C47 120.9(15) . . ?
C27 O3 Zn1 123.5(3) . . ?
C27 O4 Zn2 131.9(3) . . ?
C46 O5 Zn2 128.0(3) . 3_445 ?
C46 O6 Zn1 125.4(3) . 3_445 ?
C77 N7 C80 118.9(13) . . ?
O14 N8 C78 117.9(14) . . ?
O14 N8 C82 109.5(12) . . ?
C78 N8 C82 125.4(12) . . ?
C57 O9 Zn1 142.8(3) . . ?
C57 O10 Zn2 111.8(3) . . ?
C76 O11 Zn2 135.0(3) . 3_545 ?
C76 O12 Zn1 116.4(3) . 3_545 ?
O3 Zn1 O6 163.81(14) . 3 ?
O3 Zn1 N1 97.26(14) . . ?
O6 Zn1 N1 98.73(14) 3 . ?
O3 Zn1 O12 91.26(14) . 3_455 ?
O6 Zn1 O12 86.43(15) 3 3_455 ?
N1 Zn1 O12 107.15(15) . 3_455 ?
O3 Zn1 O9 89.66(14) . . ?
O6 Zn1 O9 85.82(15) 3 . ?
N1 Zn1 O9 97.37(15) . . ?
O12 Zn1 O9 155.13(13) 3_455 . ?
O3 Zn1 Zn2 83.24(9) . . ?
O6 Zn1 Zn2 80.65(10) 3 . ?
N1 Zn1 Zn2 165.27(12) . . ?
O12 Zn1 Zn2 87.54(9) 3_455 . ?
O9 Zn1 Zn2 67.89(9) . . ?
O5 Zn2 O4 156.18(14) 3 . ?
O5 Zn2 O10 89.51(17) 3 . ?
O4 Zn2 O10 88.83(17) . . ?
O5 Zn2 N2 109.00(14) 3 6_576 ?
O4 Zn2 N2 94.71(14) . 6_576 ?
O10 Zn2 N2 99.36(15) . 6_576 ?
O5 Zn2 O11 87.87(17) 3 3_455 ?
O4 Zn2 O11 87.84(18) . 3_455 ?
O10 Zn2 O11 165.54(14) . 3_455 ?
N2 Zn2 O11 94.94(15) 6_576 3_455 ?
O5 Zn2 Zn1 79.78(10) 3 . ?
O4 Zn2 Zn1 76.57(10) . . ?
O10 Zn2 Zn1 92.69(10) . . ?
N2 Zn2 Zn1 165.03(12) 6_576 . ?
O11 Zn2 Zn1 72.85(10) 3_455 . ?
O7 C47 C38 126.0(15) . . ?
O7 C47 N5 123.0(17) . . ?
C38 C47 N5 107.2(12) . . ?
N6 C48 C53 109.6(12) . . ?
N6 C48 C54 107.9(11) . . ?
C53 C48 C54 107.2(10) . . ?
N6 C48 C49 107.7(11) . . ?
C53 C48 C49 112.1(14) . . ?
C54 C48 C49 112.3(14) . . ?
C50 C49 C48 110.0(13) . . ?
N5 C50 C49 112.3(14) . . ?
N5 C50 C51 111.9(15) . . ?
C49 C50 C51 95.4(13) . . ?
C52 C51 C50 112.2(13) . . ?
C55 C52 C56 106.2(10) . . ?
C55 C52 C51 113.2(14) . . ?
C56 C52 C51 117.3(15) . . ?
C55 C52 N6 104.9(12) . . ?
C56 C52 N6 103.8(12) . . ?
C51 C52 N6 110.2(11) . . ?
O8 N6 C48 135.7(15) . . ?
O8 N6 C52 103.9(13) . . ?
C48 N6 C52 120.3(11) . . ?

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
N1 C1 C2 C3 2.9(11) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C1 C2 C3 C6 -178.5(7) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C6 C3 C4 C5 177.5(6) . . . . ?
C3 C4 C5 N1 -0.9(9) . . . . ?
C4 C3 C6 C11 -27.8(11) . . . . ?
C2 C3 C6 C11 147.5(7) . . . . ?
C4 C3 C6 C7 151.4(7) . . . . ?
C2 C3 C6 C7 -33.3(11) . . . . ?
C11 C6 C7 C8 -4.9(13) . . . . ?
C3 C6 C7 C8 175.8(8) . . . . ?
C6 C7 C8 C9 2.7(15) . . . . ?
C7 C8 C9 C10 0.5(14) . . . . ?
C7 C8 C9 C14 -179.9(9) . . . . ?
C8 C9 C10 C11 -1.4(12) . . . . ?
C14 C9 C10 C11 179.1(7) . . . . ?
C8 C9 C10 C17 -176.7(8) . . . . ?
C14 C9 C10 C17 3.8(11) . . . . ?
C7 C6 C11 C10 4.1(12) . . . . ?
C3 C6 C11 C10 -176.7(7) . . . . ?
C9 C10 C11 C6 -1.0(11) . . . . ?
C17 C10 C11 C6 174.5(7) . . . . ?
N2 C12 C13 C14 -2.7(12) . . . . ?
C12 C13 C14 C15 3.1(12) . . . . ?
C12 C13 C14 C9 -175.8(7) . . . . ?
C8 C9 C14 C15 -130.5(8) . . . . ?
C10 C9 C14 C15 49.1(11) . . . . ?
C8 C9 C14 C13 48.3(12) . . . . ?
C10 C9 C14 C13 -132.1(8) . . . . ?
C13 C14 C15 C16 -2.4(10) . . . . ?
C9 C14 C15 C16 176.5(6) . . . . ?
C14 C15 C16 N2 1.3(9) . . . . ?
C11 C10 C17 O1 64.8(9) . . . . ?
C9 C10 C17 O1 -119.9(8) . . . . ?
C11 C10 C17 N3 -118.3(7) . . . . ?
C9 C10 C17 N3 57.0(9) . . . . ?
N4 C18 C19 C20 -30.8(18) . . . . ?
C26 C18 C19 C20 95.3(15) . . . . ?
C25 C18 C19 C20 -147.0(14) . . . . ?
C18 C19 C20 C21 46.4(19) . . . . ?
C18 C19 C20 N3 176.1(11) . . . . ?
N3 C20 C21 C22 174.9(12) . . . . ?
C19 C20 C21 C22 -59.4(19) . . . . ?
C20 C21 C22 N4 61.8(16) . . . . ?
C20 C21 C22 C23 -179.3(14) . . . . ?
C20 C21 C22 C24 -59(2) . . . . ?
O3 C27 C28 C33 4.7(8) . . . . ?
O4 C27 C28 C33 -175.9(5) . . . . ?
O3 C27 C28 C29 -176.1(6) . . . . ?
O4 C27 C28 C29 3.4(9) . . . . ?
C33 C28 C29 C30 -4.8(12) . . . . ?
C27 C28 C29 C30 175.9(8) . . . . ?
C28 C29 C30 C31 1.9(15) . . . . ?
C29 C30 C31 C32 0.4(15) . . . . ?
C29 C30 C31 C34 179.7(9) . . . . ?
C30 C31 C32 C33 0.4(13) . . . . ?
C34 C31 C32 C33 -178.9(7) . . . . ?
C31 C32 C33 C28 -3.6(11) . . . . ?
C29 C28 C33 C32 5.7(10) . . . . ?
C27 C28 C33 C32 -175.1(6) . . . . ?
C32 C31 C34 C35 130.7(8) . . . . ?
C30 C31 C34 C35 -48.6(11) . . . . ?
C32 C31 C34 C39 -52.4(10) . . . . ?
C30 C31 C34 C39 128.3(8) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 176.9(8) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 166.1(8) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -165.8(9) . . . . ?
C36 C37 C38 C47 -167.5(8) . . . . ?
C40 C37 C38 C47 26.7(11) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C47 C38 C39 C34 169.8(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 -177.0(8) . . . . ?
C36 C37 C40 C41 55.1(12) . . . . ?
C38 C37 C40 C41 -138.8(9) . . . . ?
C36 C37 C40 C45 -126.0(10) . . . . ?
C38 C37 C40 C45 40.1(14) . . . . ?
C45 C40 C41 C42 -1.6(18) . . . . ?
C37 C40 C41 C42 177.3(9) . . . . ?
C40 C41 C42 C43 -2.0(17) . . . . ?
C41 C42 C43 C44 3.0(14) . . . . ?
C41 C42 C43 C46 -178.2(8) . . . . ?
C42 C43 C44 C45 -0.5(14) . . . . ?
C46 C43 C44 C45 -179.3(8) . . . . ?
C43 C44 C45 C40 -2.9(16) . . . . ?
C41 C40 C45 C44 4.0(19) . . . . ?
C37 C40 C45 C44 -174.8(9) . . . . ?
C42 C43 C46 O5 -0.1(10) . . . . ?
C44 C43 C46 O5 178.6(7) . . . . ?
C42 C43 C46 O6 -179.7(7) . . . . ?
C44 C43 C46 O6 -1.0(10) . . . . ?
O9 C57 C58 C59 -166.8(6) . . . . ?
O10 C57 C58 C59 10.8(9) . . . . ?
O9 C57 C58 C63 13.5(9) . . . . ?
O10 C57 C58 C63 -168.8(6) . . . . ?
C63 C58 C59 C60 -4.9(12) . . . . ?
C57 C58 C59 C60 175.4(7) . . . . ?
C58 C59 C60 C61 1.1(14) . . . . ?
C59 C60 C61 C62 2.7(14) . . . . ?
C59 C60 C61 C64 179.1(8) . . . . ?
C60 C61 C62 C63 -2.6(14) . . . . ?
C64 C61 C62 C63 -179.1(8) . . . . ?
C61 C62 C63 C58 -1.3(14) . . . . ?
C59 C58 C63 C62 5.0(12) . . . . ?
C57 C58 C63 C62 -175.3(7) . . . . ?
C60 C61 C64 C65 -28.8(12) . . . . ?
C62 C61 C64 C65 147.4(8) . . . . ?
C60 C61 C64 C69 146.3(8) . . . . ?
C62 C61 C64 C69 -37.5(12) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 175.2(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 -179.4(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 179.4(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C68 C69 C77 -173.7(11) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 -175.1(7) . . . . ?
C65 C64 C69 C77 173.1(12) . . . . ?
C61 C64 C69 C77 -2.0(13) . . . . ?
C68 C67 C70 C71 -145.5(7) . . . . ?
C66 C67 C70 C71 33.8(10) . . . . ?
C68 C67 C70 C75 30.0(10) . . . . ?
C66 C67 C70 C75 -150.6(7) . . . . ?
C75 C70 C71 C72 4.6(12) . . . . ?
C67 C70 C71 C72 -179.7(7) . . . . ?
C70 C71 C72 C73 -2.2(11) . . . . ?
C71 C72 C73 C74 0.1(10) . . . . ?
C71 C72 C73 C76 178.9(6) . . . . ?
C72 C73 C74 C75 -0.8(11) . . . . ?
C76 C73 C74 C75 -179.5(7) . . . . ?
C73 C74 C75 C70 3.4(13) . . . . ?
C71 C70 C75 C74 -5.2(13) . . . . ?
C67 C70 C75 C74 179.0(8) . . . . ?
C74 C73 C76 O11 167.8(6) . . . . ?
C72 C73 C76 O11 -10.9(8) . . . . ?
C74 C73 C76 O12 -11.2(8) . . . . ?
C72 C73 C76 O12 170.0(5) . . . . ?
C68 C69 C77 O13 110.4(14) . . . . ?
C64 C69 C77 O13 -63.0(18) . . . . ?
C68 C69 C77 N7 -64.9(12) . . . . ?
C64 C69 C77 N7 121.7(10) . . . . ?
N8 C78 C79 C80 43(2) . . . . ?
C84 C78 C79 C80 157.9(14) . . . . ?
C83 C78 C79 C80 -82.7(18) . . . . ?
C78 C79 C80 N7 -174.4(14) . . . . ?
C78 C79 C80 C81 -57.2(19) . . . . ?
N7 C80 C81 C82 -179.9(11) . . . . ?
C79 C80 C81 C82 65.4(17) . . . . ?
C80 C81 C82 C85 75.7(15) . . . . ?
C80 C81 C82 C86 -167.2(13) . . . . ?
C80 C81 C82 N8 -53.2(16) . . . . ?
C4 C5 N1 C1 0.6(8) . . . . ?
C4 C5 N1 Zn1 179.1(4) . . . . ?
C2 C1 N1 C5 -1.7(9) . . . . ?
C2 C1 N1 Zn1 179.8(6) . . . . ?
C13 C12 N2 C16 1.6(10) . . . . ?
C13 C12 N2 Zn2 172.6(6) . . . 6_575 ?
C15 C16 N2 C12 -0.9(8) . . . . ?
C15 C16 N2 Zn2 -172.0(4) . . . 6_575 ?
O1 C17 N3 C20 16.5(12) . . . . ?
C10 C17 N3 C20 -160.2(7) . . . . ?
C21 C20 N3 C17 -93.6(15) . . . . ?
C19 C20 N3 C17 141.5(10) . . . . ?
C23 C22 N4 O2 44.1(15) . . . . ?
C24 C22 N4 O2 -74.9(14) . . . . ?
C21 C22 N4 O2 158.6(11) . . . . ?
C23 C22 N4 C18 -161.4(12) . . . . ?
C24 C22 N4 C18 79.6(13) . . . . ?
C21 C22 N4 C18 -46.9(13) . . . . ?
C19 C18 N4 O2 -170.9(13) . . . . ?
C26 C18 N4 O2 59.6(13) . . . . ?
C25 C18 N4 O2 -50.1(13) . . . . ?
C19 C18 N4 C22 34.2(14) . . . . ?
C26 C18 N4 C22 -95.3(11) . . . . ?
C25 C18 N4 C22 155.0(9) . . . . ?
O4 C27 O3 Zn1 -1.6(7) . . . . ?
C28 C27 O3 Zn1 177.8(3) . . . . ?
O3 C27 O4 Zn2 5.2(8) . . . . ?
C28 C27 O4 Zn2 -174.2(4) . . . . ?
O6 C46 O5 Zn2 3.4(8) . . . 3_445 ?
C43 C46 O5 Zn2 -176.1(4) . . . 3_445 ?
O5 C46 O6 Zn1 -7.2(7) . . . 3_445 ?
C43 C46 O6 Zn1 172.4(4) . . . 3_445 ?
O13 C77 N7 C80 1.3(19) . . . . ?
C69 C77 N7 C80 177.1(11) . . . . ?
C79 C80 N7 C77 -145.2(13) . . . . ?
C81 C80 N7 C77 95.7(17) . . . . ?
C84 C78 N8 O14 53.2(19) . . . . ?
C83 C78 N8 O14 -59.7(18) . . . . ?
C79 C78 N8 O14 171.4(15) . . . . ?
C84 C78 N8 C82 -159.6(13) . . . . ?
C83 C78 N8 C82 87.6(17) . . . . ?
C79 C78 N8 C82 -41(2) . . . . ?
C85 C82 N8 O14 67.2(18) . . . . ?
C86 C82 N8 O14 -53.8(17) . . . . ?
C81 C82 N8 O14 -164.8(15) . . . . ?
C85 C82 N8 C78 -82.3(18) . . . . ?
C86 C82 N8 C78 156.7(14) . . . . ?
C81 C82 N8 C78 46(2) . . . . ?
O10 C57 O9 Zn1 -9.4(9) . . . . ?
C58 C57 O9 Zn1 168.1(4) . . . . ?
O9 C57 O10 Zn2 3.6(7) . . . . ?
C58 C57 O10 Zn2 -173.9(4) . . . . ?
O12 C76 O11 Zn2 14.6(9) . . . 3_545 ?
C73 C76 O11 Zn2 -164.4(4) . . . 3_545 ?
O11 C76 O12 Zn1 -9.6(7) . . . 3_545 ?
C73 C76 O12 Zn1 169.3(3) . . . 3_545 ?
C39 C38 C47 O7 23(2) . . . . ?
C37 C38 C47 O7 -168(2) . . . . ?
C39 C38 C47 N5 -135.4(13) . . . . ?
C37 C38 C47 N5 33.1(15) . . . . ?
C50 N5 C47 O7 21(3) . . . . ?
C50 N5 C47 C38 -179.5(18) . . . . ?
N6 C48 C49 C50 -61.7(16) . . . . ?
C53 C48 C49 C50 58.9(19) . . . . ?
C54 C48 C49 C50 179.6(18) . . . . ?
C47 N5 C50 C49 71(3) . . . . ?
C47 N5 C50 C51 177(2) . . . . ?
C48 C49 C50 N5 -165.1(17) . . . . ?
C48 C49 C50 C51 78.5(19) . . . . ?
N5 C50 C51 C52 170.3(18) . . . . ?
C49 C50 C51 C52 -73(2) . . . . ?
C50 C51 C52 C55 168.6(19) . . . . ?
C50 C51 C52 C56 -67(2) . . . . ?
C50 C51 C52 N6 51.4(18) . . . . ?
C53 C48 N6 O8 96(3) . . . . ?
C54 C48 N6 O8 -20(3) . . . . ?
C49 C48 N6 O8 -142(3) . . . . ?
C53 C48 N6 C52 -87.7(17) . . . . ?
C54 C48 N6 C52 155.8(14) . . . . ?
C49 C48 N6 C52 34.4(15) . . . . ?
C55 C52 N6 O8 25(2) . . . . ?
C56 C52 N6 O8 -87(2) . . . . ?
C51 C52 N6 O8 147.0(19) . . . . ?
C55 C52 N6 C48 -152.5(13) . . . . ?
C56 C52 N6 C48 96.2(15) . . . . ?
C51 C52 N6 C48 -30.2(15) . . . . ?

_refine_diff_density_max         1.781
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.108




####################################################################### 
# 
# 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_DT-PCP-toluene
_database_code_depnum_ccdc_archive 'CCDC 2172788'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSD01_DT-PCP-toluene      
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 5 toluene molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by
The calculated crystal density has been been calculated by assuming that
the structure contains 5 toluene molecules.
;
_vrf_PLAT046_DT-PCP-toluene      
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.031 Check
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 5 toluene molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by
SQUEEZE/PLATON. F(000), M, mu, D and the given formula have been calculated by
assuming that the structure contains 5 toluene molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2, +5[C7H8]'
_chemical_formula_sum            'C121 H127 N8 O14 Zn2'
_chemical_formula_weight         2048.17

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.1988(9)
_cell_length_b                   28.6120(9)
_cell_length_c                   36.1248(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.038(3)
_cell_angle_gamma                90
_cell_volume                     26381.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17083
_cell_measurement_theta_min      2.8230
_cell_measurement_theta_max      24.9800

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_F_000             6648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            75159
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         26.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25815
_reflns_number_gt                14958
_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.

 Structure factors included contributions from the .fab file.

 _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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
Crystals were solvent-exchanged with toluene by soaking to toluene over 7 days.
A few crystal with the solvent was covered with Paraton oil, and one crystal was picked up
and quickly transferred onto the diffractometer under a cold stream.
Despite our many attempts, the crystals did not produce clear
diffraction spots at a high angle region (0.8~1.0 A) probably due to the flexible
nature of the bearing TEMPO groups and framework itself. Several thermal and
structural restraints (DFIX,DANG,FLAT,ISOR,RIGU,and SIMU) were applied to the TEMPO
groups to maintain sensible chemical geometries and Uij tensors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1991P)²+8.1132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         25815
_refine_ls_number_parameters     974
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.3228
_refine_ls_wR_factor_gt          0.2933
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.109
_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
C1 C 0.4451(3) 0.1501(2) 0.5873(2) 0.081(2) Uani 1 1 d . . . . .
C2 C 0.5071(3) 0.0942(2) 0.61928(17) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.525801 0.081010 0.641831 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4517(2) 0.1333(2) 0.55290(19) 0.0672(18) Uani 1 1 d . . . . .
H24 H 0.432372 0.145925 0.530363 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4727(3) 0.1296(3) 0.6208(2) 0.098(3) Uani 1 1 d . . . . .
H25 H 0.467707 0.139952 0.644082 0.117 Uiso 1 1 calc R U . . .
C5 C 0.4869(2) 0.09775(18) 0.55176(16) 0.0507(14) Uani 1 1 d . . . . .
H26 H 0.491989 0.087208 0.528500 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5149(2) 0.07763(18) 0.58536(14) 0.0468(13) Uani 1 1 d . . . . .
C7 C 0.55143(19) 0.03755(16) 0.58458(14) 0.0375(11) Uani 1 1 d . . . . .
C8 C 0.1376(2) 0.4604(2) 0.47519(15) 0.0561(16) Uani 1 1 d . . . . .
H12 H 0.162562 0.441012 0.489999 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1384(2) 0.4662(2) 0.43780(16) 0.0655(19) Uani 1 1 d . . . . .
H13 H 0.163359 0.450689 0.427758 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1022(2) 0.4951(2) 0.41474(15) 0.0571(15) Uani 1 1 d . . . . .
C11 C 0.06641(19) 0.51674(19) 0.43192(13) 0.0442(13) Uani 1 1 d . . . . .
H14 H 0.041098 0.536320 0.417657 0.053 Uiso 1 1 calc R U . . .
C12 C 0.06761(18) 0.50987(19) 0.46925(13) 0.0410(12) Uani 1 1 d . . . . .
H15 H 0.043346 0.525320 0.480084 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1027(2) 0.5025(2) 0.37497(15) 0.0611(17) Uani 1 1 d . . . . .
C14 C 0.0868(2) 0.5438(2) 0.35642(15) 0.0585(16) Uani 1 1 d . . . . .
H16 H 0.072637 0.566839 0.369252 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0910(2) 0.5527(2) 0.31986(14) 0.0553(15) Uani 1 1 d . . . . .
C16 C 0.1112(3) 0.5188(2) 0.29985(15) 0.0628(17) Uani 1 1 d . . . . .
C17 C 0.1248(3) 0.4751(3) 0.31688(17) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.136201 0.451058 0.303372 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1210(3) 0.4683(2) 0.35389(17) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.131073 0.439633 0.365288 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1159(2) 0.5250(2) 0.26000(14) 0.0555(16) Uani 1 1 d . . . . .
C20 C 0.0753(2) 0.5433(2) 0.23190(14) 0.0495(14) Uani 1 1 d . . . . .
H19 H 0.044292 0.553080 0.237920 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0815(2) 0.54648(19) 0.19567(14) 0.0443(12) Uani 1 1 d . . . . .
H20 H 0.054064 0.558802 0.177338 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1644(2) 0.5163(2) 0.21212(15) 0.0597(16) Uani 1 1 d . . . . .
H21 H 0.194934 0.506695 0.205323 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1617(3) 0.5129(3) 0.24892(16) 0.076(2) Uani 1 1 d . . . . .
H22 H 0.190614 0.502416 0.266945 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0762(3) 0.6017(2) 0.30298(14) 0.0674(18) Uani 1 1 d . U . . .
C25 C 0.1089(4) 0.6636(3) 0.2686(2) 0.106(3) Uani 1 1 d D U . . .
H34 H 0.072931 0.666077 0.253496 0.127 Uiso 1 1 calc R U . . .
C26 C 0.1475(5) 0.6586(3) 0.2441(3) 0.186(5) Uani 1 1 d D U . . .
H80 H 0.140525 0.629239 0.230449 0.223 Uiso 1 1 calc R U . . .
H81 H 0.182227 0.656324 0.260529 0.223 Uiso 1 1 calc R U . . .
C27 C 0.1486(5) 0.6968(3) 0.2153(2) 0.187(5) Uani 1 1 d D U . . .
C28 C 0.1212(7) 0.7517(3) 0.2619(4) 0.251(7) Uani 1 1 d D U . . .
C29 C 0.1274(7) 0.7085(3) 0.2881(3) 0.225(6) Uani 1 1 d D U . . .
H82 H 0.164069 0.705196 0.300500 0.270 Uiso 1 1 calc R U . . .
H83 H 0.108146 0.713984 0.307662 0.270 Uiso 1 1 calc R U . . .
C30 C 0.2090(5) 0.6959(7) 0.2084(4) 0.325(12) Uani 1 1 d D U . . .
H44 H 0.216183 0.665662 0.199339 0.487 Uiso 1 1 calc R U . . .
H45 H 0.212343 0.719235 0.190026 0.487 Uiso 1 1 calc R U . . .
H46 H 0.233447 0.702370 0.231981 0.487 Uiso 1 1 calc R U . . .
C31 C 0.1165(5) 0.6872(5) 0.1746(3) 0.199(6) Uani 1 1 d D U . . .
H47 H 0.123697 0.656076 0.167112 0.298 Uiso 1 1 calc R U . . .
H48 H 0.079839 0.690122 0.173928 0.298 Uiso 1 1 calc R U . . .
H49 H 0.126113 0.709298 0.157341 0.298 Uiso 1 1 calc R U . . .
C32 C 0.0638(6) 0.7655(8) 0.2434(6) 0.452(19) Uani 1 1 d D U . . .
H50 H 0.045584 0.773031 0.262851 0.677 Uiso 1 1 calc R U . . .
H51 H 0.063758 0.792241 0.227265 0.677 Uiso 1 1 calc R U . . .
H52 H 0.046608 0.739875 0.228477 0.677 Uiso 1 1 calc R U . . .
C33 C 0.1485(10) 0.7928(4) 0.2839(5) 0.406(17) Uani 1 1 d D U . . .
H53 H 0.134490 0.797971 0.305911 0.609 Uiso 1 1 calc R U . . .
H54 H 0.185319 0.786477 0.291630 0.609 Uiso 1 1 calc R U . . .
H55 H 0.142946 0.820117 0.268053 0.609 Uiso 1 1 calc R U . . .
C34 C 0.18074(19) 0.40372(17) 0.58800(14) 0.0419(12) Uani 1 1 d . . . . .
C35 C 0.2205(2) 0.3660(2) 0.58895(16) 0.0608(16) Uani 1 1 d . . . . .
C36 C 0.2490(3) 0.3482(2) 0.62325(17) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.243094 0.359226 0.646137 0.094 Uiso 1 1 calc R U . . .
C37 C 0.2856(3) 0.3143(3) 0.6231(2) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.306018 0.303691 0.646007 0.124 Uiso 1 1 calc R U . . .
C38 C 0.2928(3) 0.2955(3) 0.5896(2) 0.106(3) Uani 1 1 d . . . . .
C39 C 0.2651(3) 0.3133(3) 0.5560(2) 0.099(3) Uani 1 1 d . . . . .
H29 H 0.270298 0.301285 0.533262 0.119 Uiso 1 1 calc R U . . .
C40 C 0.2299(3) 0.3482(3) 0.55553(19) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.211940 0.360390 0.532378 0.102 Uiso 1 1 calc R U . . .
C41 C 0.3325(4) 0.2561(3) 0.5914(3) 0.120(4) Uani 1 1 d . . . . .
C42 C 0.3802(3) 0.2582(3) 0.6147(3) 0.127(4) Uani 1 1 d . . . . .
H31 H 0.388453 0.283459 0.631088 0.153 Uiso 1 1 calc R U . . .
C43 C 0.4177(3) 0.2239(3) 0.6151(3) 0.121(3) Uani 1 1 d . . . . .
H32 H 0.450014 0.225259 0.632167 0.146 Uiso 1 1 calc R U . . .
C44 C 0.4051(3) 0.1867(3) 0.5885(2) 0.096(3) Uani 1 1 d . . . . .
C45 C 0.3555(3) 0.1841(4) 0.5678(3) 0.150(5) Uani 1 1 d . . . . .
H33 H 0.346186 0.158095 0.552332 0.180 Uiso 1 1 calc R U . . .
C46 C 0.3186(3) 0.2166(4) 0.5679(3) 0.163(6) Uani 1 1 d D . . . .
C47 C 0.2662(8) 0.1959(12) 0.5620(7) 0.350(9) Uani 1 1 d D U . . .
C48 C 0.1740(5) 0.1955(10) 0.5667(5) 0.395(8) Uani 1 1 d D U . . .
H35 H 0.169717 0.161762 0.562399 0.474 Uiso 1 1 calc R U . . .
C49 C 0.1410(5) 0.2087(9) 0.5941(5) 0.432(9) Uani 1 1 d D U . . .
H84 H 0.138984 0.242527 0.595001 0.519 Uiso 1 1 calc R U . . .
H85 H 0.158430 0.197981 0.619224 0.519 Uiso 1 1 calc R U . . .
C50 C 0.0849(5) 0.1889(7) 0.5845(4) 0.416(9) Uani 1 1 d D U . . .
C51 C 0.0861(6) 0.2056(8) 0.5175(4) 0.380(8) Uani 1 1 d D U . . .
C52 C 0.1432(5) 0.2188(8) 0.5324(5) 0.378(8) Uani 1 1 d D U . . .
H86 H 0.161189 0.213469 0.512006 0.454 Uiso 1 1 calc R U . . .
H87 H 0.144525 0.252155 0.537304 0.454 Uiso 1 1 calc R U . . .
C53 C 0.0581(8) 0.2056(10) 0.6169(5) 0.482(15) Uani 1 1 d D U . . .
H56 H 0.078370 0.195194 0.641000 0.723 Uiso 1 1 calc R U . . .
H57 H 0.056052 0.239101 0.616727 0.723 Uiso 1 1 calc R U . . .
H58 H 0.023431 0.192706 0.612708 0.723 Uiso 1 1 calc R U . . .
C54 C 0.0839(11) 0.1319(7) 0.5893(7) 0.513(16) Uani 1 1 d D U . . .
H59 H 0.101923 0.123455 0.614585 0.770 Uiso 1 1 calc R U . . .
H60 H 0.048231 0.121318 0.584794 0.770 Uiso 1 1 calc R U . . .
H61 H 0.100896 0.117497 0.571285 0.770 Uiso 1 1 calc R U . . .
C55 C 0.0688(10) 0.2710(9) 0.5042(8) 0.54(2) Uani 1 1 d D U . . .
H62 H 0.084927 0.280258 0.483977 0.810 Uiso 1 1 calc R U . . .
H63 H 0.031488 0.274311 0.496102 0.810 Uiso 1 1 calc R U . . .
H64 H 0.081519 0.290398 0.525998 0.810 Uiso 1 1 calc R U . . .
C56 C 0.0896(6) 0.1625(8) 0.4925(5) 0.328(11) Uani 1 1 d D U . . .
H65 H 0.109754 0.170140 0.474210 0.492 Uiso 1 1 calc R U . . .
H66 H 0.106185 0.137236 0.508233 0.492 Uiso 1 1 calc R U . . .
H67 H 0.054954 0.153178 0.479514 0.492 Uiso 1 1 calc R U . . .
C57 C 0.1912(2) 0.52904(18) 0.59976(15) 0.0446(13) Uani 1 1 d . . . . .
C58 C 0.2307(2) 0.5654(2) 0.59835(15) 0.0572(15) Uani 1 1 d . . . . .
C59 C 0.2543(3) 0.5913(2) 0.62938(17) 0.073(2) Uani 1 1 d . . . . .
H1 H 0.247965 0.584327 0.653094 0.088 Uiso 1 1 calc R U . . .
C60 C 0.2873(3) 0.6276(3) 0.62571(19) 0.085(2) Uani 1 1 d . . . . .
H2 H 0.302145 0.645137 0.647085 0.102 Uiso 1 1 calc R U . . .
C61 C 0.2990(3) 0.6388(3) 0.59135(19) 0.086(2) Uani 1 1 d . . . . .
C62 C 0.2778(4) 0.6114(3) 0.5611(2) 0.123(4) Uani 1 1 d . . . . .
H7 H 0.286644 0.617045 0.537934 0.147 Uiso 1 1 calc R U . . .
C63 C 0.2432(3) 0.5750(3) 0.56358(19) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.228633 0.557224 0.542228 0.114 Uiso 1 1 calc R U . . .
C64 C 0.3375(3) 0.6768(2) 0.58895(18) 0.110(3) Uani 1 1 d G U . . .
C65 C 0.3735(3) 0.6912(3) 0.62137(15) 0.230(6) Uani 1 1 d G U . . .
H3 H 0.375135 0.676037 0.644368 0.276 Uiso 1 1 calc R U . . .
C66 C 0.4071(3) 0.7283(3) 0.61940(16) 0.237(6) Uani 1 1 d G U . . .
H4 H 0.431186 0.737902 0.641083 0.284 Uiso 1 1 calc R U . . .
C67 C 0.4047(3) 0.7510(2) 0.58502(18) 0.096(3) Uani 1 1 d G U . . .
C68 C 0.3686(3) 0.7366(2) 0.55261(15) 0.173(5) Uani 1 1 d G U . . .
H9 H 0.367017 0.751759 0.529603 0.208 Uiso 1 1 calc R U . . .
C69 C 0.3351(3) 0.6995(3) 0.55457(15) 0.176(5) Uani 1 1 d G U . . .
C70 C 0.4379(3) 0.7927(2) 0.58298(19) 0.0695(18) Uani 1 1 d . . . . .
C71 C 0.4593(2) 0.8182(2) 0.61520(17) 0.0618(16) Uani 1 1 d . . . . .
H5 H 0.450763 0.810195 0.638016 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4927(2) 0.85486(19) 0.61458(15) 0.0498(13) Uani 1 1 d . . . . .
H6 H 0.507286 0.870717 0.636931 0.060 Uiso 1 1 calc R U . . .
C73 C 0.50479(19) 0.86841(18) 0.58068(15) 0.0448(12) Uani 1 1 d . . . . .
C74 C 0.4817(3) 0.8444(2) 0.54744(17) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.488530 0.853404 0.524298 0.091 Uiso 1 1 calc R U . . .
C75 C 0.4492(3) 0.8075(3) 0.54909(19) 0.087(2) Uani 1 1 d . . . . .
H11 H 0.433999 0.791836 0.526761 0.104 Uiso 1 1 calc R U . . .
C76 C 0.54217(17) 0.90769(16) 0.57998(13) 0.0355(11) Uani 1 1 d . . . . .
C77 C 0.2881(8) 0.6961(10) 0.5220(6) 0.307(9) Uani 1 1 d . U . A 1
C78 C 0.2695(6) 0.6814(6) 0.4549(3) 0.244(6) Uani 1 1 d D U . A 1
H36 H 0.238085 0.700508 0.453398 0.293 Uiso 1 1 calc R U . A 1
C79 C 0.3010(6) 0.6917(6) 0.4239(3) 0.274(7) Uani 1 1 d D U . A 1
H37 H 0.325117 0.666245 0.422868 0.329 Uiso 1 1 calc R U . A 1
H38 H 0.321245 0.720142 0.430202 0.329 Uiso 1 1 calc R U . A 1
C80 C 0.2609(7) 0.6975(8) 0.3832(4) 0.271(7) Uani 1 1 d D U . A 1
C81 C 0.2217(6) 0.6205(6) 0.4074(4) 0.226(6) Uani 1 1 d D U . A 1
C82 C 0.2589(7) 0.6270(5) 0.4451(3) 0.248(7) Uani 1 1 d D U . A 1
H39 H 0.291778 0.611614 0.444881 0.297 Uiso 1 1 calc R U . A 1
H40 H 0.244333 0.612493 0.464741 0.297 Uiso 1 1 calc R U . A 1
C83 C 0.2241(6) 0.5642(6) 0.3983(6) 0.328(12) Uani 1 1 d D U . A 1
H68 H 0.211050 0.546741 0.416911 0.492 Uiso 1 1 calc R U . A 1
H69 H 0.203047 0.557714 0.373463 0.492 Uiso 1 1 calc R U . A 1
H70 H 0.259750 0.555221 0.399302 0.492 Uiso 1 1 calc R U . A 1
C84 C 0.1679(7) 0.6282(7) 0.4221(7) 0.358(13) Uani 1 1 d D U . A 1
H71 H 0.167494 0.607181 0.442730 0.537 Uiso 1 1 calc R U . A 1
H72 H 0.166343 0.659817 0.430518 0.537 Uiso 1 1 calc R U . A 1
H73 H 0.138306 0.621955 0.401608 0.537 Uiso 1 1 calc R U . A 1
C85 C 0.3013(7) 0.6865(10) 0.3550(4) 0.371(13) Uani 1 1 d D U . A 1
H74 H 0.282508 0.688716 0.328991 0.556 Uiso 1 1 calc R U . A 1
H75 H 0.329279 0.708927 0.359773 0.556 Uiso 1 1 calc R U . A 1
H76 H 0.315432 0.655638 0.359985 0.556 Uiso 1 1 calc R U . A 1
C86 C 0.2134(8) 0.7401(8) 0.3734(6) 0.463(19) Uani 1 1 d D U . A 1
H77 H 0.194069 0.737019 0.347540 0.694 Uiso 1 1 calc R U . A 1
H78 H 0.189931 0.736575 0.390159 0.694 Uiso 1 1 calc R U . A 1
H79 H 0.229545 0.770314 0.376999 0.694 Uiso 1 1 calc R U . A 1
N1 N 0.10318(15) 0.48109(14) 0.49129(11) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.12476(15) 0.53297(13) 0.18480(11) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.1151(2) 0.6250(2) 0.29377(13) 0.0784(16) Uani 1 1 d . U . . .
H41 H 0.146489 0.616041 0.303799 0.094 Uiso 1 1 calc R U . . .
N4 N 0.1404(4) 0.7422(2) 0.2287(2) 0.131(3) Uani 1 1 d D U . . .
N5 N 0.2281(6) 0.2038(9) 0.5802(5) 0.361(8) Uani 1 1 d D U . . .
H42 H 0.237579 0.215258 0.602681 0.433 Uiso 1 1 calc R U . . .
N6 N 0.0580(5) 0.2025(7) 0.5467(3) 0.371(7) Uani 1 1 d D U . . .
N7 N 0.3079(6) 0.6864(7) 0.4880(3) 0.297(7) Uani 1 1 d D U . A 1
H43 H 0.340795 0.684135 0.488508 0.356 Uiso 1 1 calc R U . A 1
N8 N 0.2430(6) 0.6431(6) 0.3766(3) 0.253(6) Uani 1 1 d D U . A 1
O1 O 0.55573(13) 0.02292(11) 0.55248(9) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.57460(15) 0.02096(12) 0.61585(10) 0.0502(10) Uani 1 1 d . . . . .
O3 O 0.2256(5) 0.6277(6) 0.3414(3) 0.297(7) Uani 1 1 d . U . A 1
O4 O 0.0306(2) 0.61440(16) 0.29705(12) 0.0767(13) Uani 1 1 d . U . . .
O5 O 0.1469(3) 0.7771(2) 0.2082(2) 0.158(3) Uani 1 1 d . U . . .
O6 O 0.16692(13) 0.51205(12) 0.56955(10) 0.0434(8) Uani 1 1 d . . . . .
O7 O 0.18528(15) 0.51735(13) 0.63262(10) 0.0544(10) Uani 1 1 d . . . . .
O8 O 0.15482(13) 0.41640(11) 0.55655(9) 0.0427(8) Uani 1 1 d . . . . .
O9 O 0.17628(13) 0.41908(12) 0.61998(9) 0.0454(8) Uiso 1 1 d . . . . .
O10 O 0.2511(7) 0.1686(8) 0.5307(5) 0.397(10) Uani 1 1 d . U . . .
O11 O 0.0049(6) 0.1979(5) 0.5378(4) 0.384(9) Uani 1 1 d D U . . .
O12 O 0.56682(14) 0.92280(13) 0.61183(9) 0.0503(9) Uani 1 1 d . . . . .
O13 O 0.54653(12) 0.92326(12) 0.54846(9) 0.0408(8) Uani 1 1 d . . . . .
O14 O 0.2430(4) 0.6984(7) 0.5213(4) 0.313(8) Uani 1 1 d . U . A 1
Zn1 Zn 0.10391(2) 0.47027(2) 0.54656(2) 0.02701(17) Uani 1 1 d . . . . .
Zn2 Zn 0.12733(2) 0.46900(2) 0.62931(2) 0.02793(17) Uani 1 1 d . . . . .


_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
C1 C3 1.380(9) . ?
C1 C4 1.391(9) . ?
C1 C44 1.489(8) . ?
C2 C4 1.365(8) . ?
C2 C6 1.371(7) . ?
C2 H23 0.9300 . ?
C3 C5 1.379(7) . ?
C3 H24 0.9300 . ?
C4 H25 0.9300 . ?
C5 C6 1.393(7) . ?
C5 H26 0.9300 . ?
C6 C7 1.498(6) . ?
C7 O2 1.249(6) . ?
C7 O1 1.262(5) . ?
C8 N1 1.318(6) . ?
C8 C9 1.365(7) . ?
C8 H12 0.9300 . ?
C9 C10 1.385(8) . ?
C9 H13 0.9300 . ?
C10 C11 1.382(7) . ?
C10 C13 1.455(7) . ?
C11 C12 1.356(6) . ?
C11 H14 0.9300 . ?
C12 N1 1.359(6) . ?
C12 H15 0.9300 . ?
C13 C14 1.375(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.373(7) . ?
C14 H16 0.9300 . ?
C15 C16 1.384(8) . ?
C15 C24 1.544(9) . ?
C16 C17 1.404(8) . ?
C16 C19 1.483(7) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.391(8) . ?
C19 C20 1.397(8) . ?
C20 C21 1.358(6) . ?
C20 H19 0.9300 . ?
C21 N2 1.337(6) . ?
C21 H20 0.9300 . ?
C22 N2 1.348(7) . ?
C22 C23 1.350(7) . ?
C22 H21 0.9300 . ?
C23 H22 0.9300 . ?
C24 O4 1.221(7) . ?
C24 N3 1.320(8) . ?
C25 N3 1.416(8) . ?
C25 C29 1.490(9) . ?
C25 C26 1.495(9) . ?
C25 H34 0.9800 . ?
C26 C27 1.513(9) . ?
C26 H80 0.9700 . ?
C26 H81 0.9700 . ?
C27 N4 1.420(9) . ?
C27 C31 1.547(10) . ?
C27 C30 1.655(12) . ?
C28 N4 1.427(10) . ?
C28 C33 1.505(12) . ?
C28 C29 1.542(10) . ?
C28 C32 1.554(13) . ?
C29 H82 0.9700 . ?
C29 H83 0.9700 . ?
C30 H44 0.9600 . ?
C30 H45 0.9600 . ?
C30 H46 0.9600 . ?
C31 H47 0.9600 . ?
C31 H48 0.9600 . ?
C31 H49 0.9600 . ?
C32 H50 0.9600 . ?
C32 H51 0.9600 . ?
C32 H52 0.9600 . ?
C33 H53 0.9600 . ?
C33 H54 0.9600 . ?
C33 H55 0.9600 . ?
C34 O8 1.239(5) . ?
C34 O9 1.266(5) . ?
C34 C35 1.495(7) . ?
C35 C40 1.383(8) . ?
C35 C36 1.391(8) . ?
C36 C37 1.365(8) . ?
C36 H27 0.9300 . ?
C37 C38 1.373(9) . ?
C37 H28 0.9300 . ?
C38 C39 1.364(10) . ?
C38 C41 1.525(8) . ?
C39 C40 1.356(8) . ?
C39 H29 0.9300 . ?
C40 H30 0.9300 . ?
C41 C42 1.342(11) . ?
C41 C46 1.411(11) . ?
C42 C43 1.384(9) . ?
C42 H31 0.9300 . ?
C43 C44 1.420(10) . ?
C43 H32 0.9300 . ?
C44 C45 1.349(10) . ?
C45 C46 1.340(10) . ?
C45 H33 0.9300 . ?
C46 C47 1.47(2) . ?
C47 N5 1.33(2) . ?
C47 O10 1.36(2) . ?
C48 N5 1.412(9) . ?
C48 C52 1.477(11) . ?
C48 C49 1.501(11) . ?
C48 H35 0.9800 . ?
C49 C50 1.539(11) . ?
C49 H84 0.9700 . ?
C49 H85 0.9700 . ?
C50 N6 1.442(11) . ?
C50 C53 1.568(13) . ?
C50 C54 1.642(14) . ?
C51 N6 1.419(11) . ?
C51 C52 1.519(11) . ?
C51 C56 1.544(15) . ?
C51 C55 1.96(3) . ?
C52 H86 0.9700 . ?
C52 H87 0.9700 . ?
C53 H56 0.9600 . ?
C53 H57 0.9600 . ?
C53 H58 0.9600 . ?
C54 H59 0.9600 . ?
C54 H60 0.9600 . ?
C54 H61 0.9600 . ?
C55 H62 0.9600 . ?
C55 H63 0.9600 . ?
C55 H64 0.9600 . ?
C56 H65 0.9600 . ?
C56 H66 0.9600 . ?
C56 H67 0.9600 . ?
C57 O6 1.233(6) . ?
C57 O7 1.276(6) . ?
C57 C58 1.475(7) . ?
C58 C59 1.369(8) . ?
C58 C63 1.395(8) . ?
C59 C60 1.376(8) . ?
C59 H1 0.9300 . ?
C60 C61 1.383(8) . ?
C60 H2 0.9300 . ?
C61 C62 1.359(9) . ?
C61 C64 1.498(7) . ?
C62 C63 1.399(9) . ?
C62 H7 0.9300 . ?
C63 H8 0.9300 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H3 0.9300 . ?
C66 C67 1.3900 . ?
C66 H4 0.9300 . ?
C67 C68 1.3900 . ?
C67 C70 1.490(7) . ?
C68 C69 1.3900 . ?
C68 H9 0.9300 . ?
C69 C77 1.501(18) . ?
C70 C71 1.381(8) . ?
C70 C75 1.388(8) . ?
C71 C72 1.370(7) . ?
C71 H5 0.9300 . ?
C72 C73 1.388(7) . ?
C72 H6 0.9300 . ?
C73 C74 1.398(7) . ?
C73 C76 1.495(6) . ?
C74 C75 1.366(8) . ?
C74 H10 0.9300 . ?
C75 H11 0.9300 . ?
C76 O13 1.252(5) . ?
C76 O12 1.262(5) . ?
C77 O14 1.18(2) . ?
C77 N7 1.47(2) . ?
C78 N7 1.385(9) . ?
C78 C79 1.563(16) . ?
C78 C82 1.606(19) . ?
C78 H36 0.9800 . ?
C79 C80 1.611(19) . ?
C79 H37 0.9700 . ?
C79 H38 0.9700 . ?
C80 N8 1.63(2) . ?
C80 C85 1.653(14) . ?
C80 C86 1.722(16) . ?
C81 N8 1.498(17) . ?
C81 C82 1.498(15) . ?
C81 C84 1.629(14) . ?
C81 C83 1.650(14) . ?
C82 H39 0.9700 . ?
C82 H40 0.9700 . ?
C83 H68 0.9600 . ?
C83 H69 0.9600 . ?
C83 H70 0.9600 . ?
C84 H71 0.9600 . ?
C84 H72 0.9600 . ?
C84 H73 0.9600 . ?
C85 H74 0.9600 . ?
C85 H75 0.9600 . ?
C85 H76 0.9600 . ?
C86 H77 0.9600 . ?
C86 H78 0.9600 . ?
C86 H79 0.9600 . ?
N1 Zn1 2.016(4) . ?
N2 Zn2 2.022(4) 6_565 ?
N3 H41 0.8600 . ?
N4 O5 1.277(8) . ?
N5 H42 0.8600 . ?
N6 O11 1.361(17) . ?
N7 H43 0.8600 . ?
N8 O3 1.326(13) . ?
O1 Zn1 2.008(3) 3_545 ?
O2 Zn2 2.013(3) 3_545 ?
O6 Zn1 2.055(3) . ?
O7 Zn2 2.037(3) . ?
O8 Zn1 2.017(3) . ?
O9 Zn2 1.998(3) . ?
O12 Zn2 2.051(3) 3 ?
O13 Zn1 2.030(3) 3 ?
Zn1 Zn2 2.9131(7) . ?

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
C3 C1 C4 119.2(5) . . ?
C3 C1 C44 120.4(7) . . ?
C4 C1 C44 120.1(6) . . ?
C4 C2 C6 121.6(6) . . ?
C4 C2 H23 119.2 . . ?
C6 C2 H23 119.2 . . ?
C5 C3 C1 120.3(6) . . ?
C5 C3 H24 119.8 . . ?
C1 C3 H24 119.8 . . ?
C2 C4 C1 119.9(6) . . ?
C2 C4 H25 120.1 . . ?
C1 C4 H25 120.1 . . ?
C3 C5 C6 120.2(5) . . ?
C3 C5 H26 119.9 . . ?
C6 C5 H26 119.9 . . ?
C2 C6 C5 118.8(5) . . ?
C2 C6 C7 120.4(5) . . ?
C5 C6 C7 120.8(4) . . ?
O2 C7 O1 125.4(4) . . ?
O2 C7 C6 117.1(4) . . ?
O1 C7 C6 117.5(4) . . ?
N1 C8 C9 123.1(5) . . ?
N1 C8 H12 118.4 . . ?
C9 C8 H12 118.4 . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H13 119.8 . . ?
C10 C9 H13 119.8 . . ?
C11 C10 C9 116.0(5) . . ?
C11 C10 C13 122.4(5) . . ?
C9 C10 C13 121.6(5) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H14 119.5 . . ?
C10 C11 H14 119.5 . . ?
C11 C12 N1 122.0(4) . . ?
C11 C12 H15 119.0 . . ?
N1 C12 H15 119.0 . . ?
C14 C13 C18 116.2(5) . . ?
C14 C13 C10 122.5(5) . . ?
C18 C13 C10 121.3(6) . . ?
C15 C14 C13 123.1(5) . . ?
C15 C14 H16 118.5 . . ?
C13 C14 H16 118.5 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 C24 118.7(5) . . ?
C16 C15 C24 121.4(5) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 C19 123.3(6) . . ?
C17 C16 C19 117.6(5) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 122.9(6) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C23 C19 C20 116.7(5) . . ?
C23 C19 C16 121.0(5) . . ?
C20 C19 C16 122.3(5) . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H19 120.4 . . ?
C19 C20 H19 120.4 . . ?
N2 C21 C20 123.9(5) . . ?
N2 C21 H20 118.1 . . ?
C20 C21 H20 118.1 . . ?
N2 C22 C23 122.9(5) . . ?
N2 C22 H21 118.5 . . ?
C23 C22 H21 118.5 . . ?
C22 C23 C19 120.3(6) . . ?
C22 C23 H22 119.8 . . ?
C19 C23 H22 119.8 . . ?
O4 C24 N3 125.8(7) . . ?
O4 C24 C15 119.2(6) . . ?
N3 C24 C15 114.9(6) . . ?
N3 C25 C29 113.1(7) . . ?
N3 C25 C26 108.1(7) . . ?
C29 C25 C26 99.9(8) . . ?
N3 C25 H34 111.7 . . ?
C29 C25 H34 111.7 . . ?
C26 C25 H34 111.7 . . ?
C25 C26 C27 117.3(8) . . ?
C25 C26 H80 108.0 . . ?
C27 C26 H80 108.0 . . ?
C25 C26 H81 108.0 . . ?
C27 C26 H81 108.0 . . ?
H80 C26 H81 107.2 . . ?
N4 C27 C26 113.6(7) . . ?
N4 C27 C31 113.3(10) . . ?
C26 C27 C31 115.7(9) . . ?
N4 C27 C30 106.8(10) . . ?
C26 C27 C30 105.0(8) . . ?
C31 C27 C30 100.8(7) . . ?
N4 C28 C33 112.1(12) . . ?
N4 C28 C29 110.8(8) . . ?
C33 C28 C29 109.4(9) . . ?
N4 C28 C32 100.1(13) . . ?
C33 C28 C32 109.0(9) . . ?
C29 C28 C32 115.2(12) . . ?
C25 C29 C28 115.1(8) . . ?
C25 C29 H82 108.5 . . ?
C28 C29 H82 108.5 . . ?
C25 C29 H83 108.5 . . ?
C28 C29 H83 108.5 . . ?
H82 C29 H83 107.5 . . ?
C27 C30 H44 109.5 . . ?
C27 C30 H45 109.5 . . ?
H44 C30 H45 109.5 . . ?
C27 C30 H46 109.5 . . ?
H44 C30 H46 109.5 . . ?
H45 C30 H46 109.5 . . ?
C27 C31 H47 109.5 . . ?
C27 C31 H48 109.5 . . ?
H47 C31 H48 109.5 . . ?
C27 C31 H49 109.5 . . ?
H47 C31 H49 109.5 . . ?
H48 C31 H49 109.5 . . ?
C28 C32 H50 109.5 . . ?
C28 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
C28 C32 H52 109.5 . . ?
H50 C32 H52 109.5 . . ?
H51 C32 H52 109.5 . . ?
C28 C33 H53 109.5 . . ?
C28 C33 H54 109.5 . . ?
H53 C33 H54 109.5 . . ?
C28 C33 H55 109.5 . . ?
H53 C33 H55 109.5 . . ?
H54 C33 H55 109.5 . . ?
O8 C34 O9 126.2(4) . . ?
O8 C34 C35 117.8(4) . . ?
O9 C34 C35 115.9(4) . . ?
C40 C35 C36 118.5(5) . . ?
C40 C35 C34 120.4(5) . . ?
C36 C35 C34 121.1(5) . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 H27 120.2 . . ?
C35 C36 H27 120.2 . . ?
C36 C37 C38 121.2(7) . . ?
C36 C37 H28 119.4 . . ?
C38 C37 H28 119.4 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 C41 122.2(7) . . ?
C37 C38 C41 118.7(7) . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H29 119.6 . . ?
C38 C39 H29 119.6 . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 H30 119.5 . . ?
C35 C40 H30 119.5 . . ?
C42 C41 C46 119.2(7) . . ?
C42 C41 C38 121.7(8) . . ?
C46 C41 C38 119.1(7) . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H31 118.8 . . ?
C43 C42 H31 118.8 . . ?
C42 C43 C44 117.9(8) . . ?
C42 C43 H32 121.1 . . ?
C44 C43 H32 121.1 . . ?
C45 C44 C43 117.6(7) . . ?
C45 C44 C1 122.7(7) . . ?
C43 C44 C1 119.4(7) . . ?
C46 C45 C44 124.4(8) . . ?
C46 C45 H33 117.8 . . ?
C44 C45 H33 117.8 . . ?
C45 C46 C41 118.0(7) . . ?
C45 C46 C47 111.8(16) . . ?
C41 C46 C47 121.1(14) . . ?
N5 C47 O10 113(2) . . ?
N5 C47 C46 130(2) . . ?
O10 C47 C46 116.2(18) . . ?
N5 C48 C52 121.9(18) . . ?
N5 C48 C49 114.4(15) . . ?
C52 C48 C49 98.8(12) . . ?
N5 C48 H35 106.9 . . ?
C52 C48 H35 106.9 . . ?
C49 C48 H35 106.9 . . ?
C48 C49 C50 114.9(10) . . ?
C48 C49 H84 108.5 . . ?
C50 C49 H84 108.5 . . ?
C48 C49 H85 108.5 . . ?
C50 C49 H85 108.5 . . ?
H84 C49 H85 107.5 . . ?
N6 C50 C49 110.6(10) . . ?
N6 C50 C53 114.8(10) . . ?
C49 C50 C53 106.6(9) . . ?
N6 C50 C54 110.5(10) . . ?
C49 C50 C54 112.3(17) . . ?
C53 C50 C54 101.7(9) . . ?
N6 C51 C52 112.8(10) . . ?
N6 C51 C56 119.5(13) . . ?
C52 C51 C56 102.9(14) . . ?
N6 C51 C55 96.5(11) . . ?
C52 C51 C55 90.3(12) . . ?
C56 C51 C55 131.4(16) . . ?
C48 C52 C51 119.5(11) . . ?
C48 C52 H86 107.5 . . ?
C51 C52 H86 107.5 . . ?
C48 C52 H87 107.5 . . ?
C51 C52 H87 107.5 . . ?
H86 C52 H87 107.0 . . ?
C50 C53 H56 109.5 . . ?
C50 C53 H57 109.5 . . ?
H56 C53 H57 109.5 . . ?
C50 C53 H58 109.5 . . ?
H56 C53 H58 109.5 . . ?
H57 C53 H58 109.5 . . ?
C50 C54 H59 109.5 . . ?
C50 C54 H60 109.5 . . ?
H59 C54 H60 109.5 . . ?
C50 C54 H61 109.5 . . ?
H59 C54 H61 109.5 . . ?
H60 C54 H61 109.5 . . ?
C51 C55 H62 109.5 . . ?
C51 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C51 C55 H64 109.5 . . ?
H62 C55 H64 109.5 . . ?
H63 C55 H64 109.5 . . ?
C51 C56 H65 109.5 . . ?
C51 C56 H66 109.5 . . ?
H65 C56 H66 109.5 . . ?
C51 C56 H67 109.5 . . ?
H65 C56 H67 109.5 . . ?
H66 C56 H67 109.5 . . ?
O6 C57 O7 124.9(4) . . ?
O6 C57 C58 118.3(5) . . ?
O7 C57 C58 116.8(5) . . ?
C59 C58 C63 118.4(5) . . ?
C59 C58 C57 123.0(5) . . ?
C63 C58 C57 118.6(5) . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H1 119.8 . . ?
C60 C59 H1 119.8 . . ?
C59 C60 C61 122.3(6) . . ?
C59 C60 H2 118.9 . . ?
C61 C60 H2 118.9 . . ?
C62 C61 C60 117.1(6) . . ?
C62 C61 C64 122.1(6) . . ?
C60 C61 C64 120.7(6) . . ?
C61 C62 C63 122.1(6) . . ?
C61 C62 H7 118.9 . . ?
C63 C62 H7 118.9 . . ?
C58 C63 C62 119.5(6) . . ?
C58 C63 H8 120.3 . . ?
C62 C63 H8 120.3 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 120.2(5) . . ?
C69 C64 C61 119.7(5) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H3 120.0 . . ?
C66 C65 H3 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H4 120.0 . . ?
C67 C66 H4 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 119.3(5) . . ?
C66 C67 C70 120.6(5) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H9 120.0 . . ?
C67 C68 H9 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 C77 115.3(11) . . ?
C64 C69 C77 122.2(10) . . ?
C71 C70 C75 117.1(5) . . ?
C71 C70 C67 120.8(5) . . ?
C75 C70 C67 122.1(6) . . ?
C72 C71 C70 122.0(5) . . ?
C72 C71 H5 119.0 . . ?
C70 C71 H5 119.0 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H6 119.9 . . ?
C73 C72 H6 119.9 . . ?
C72 C73 C74 118.7(5) . . ?
C72 C73 C76 120.4(5) . . ?
C74 C73 C76 120.9(5) . . ?
C75 C74 C73 119.7(5) . . ?
C75 C74 H10 120.1 . . ?
C73 C74 H10 120.1 . . ?
C74 C75 C70 122.2(6) . . ?
C74 C75 H11 118.9 . . ?
C70 C75 H11 118.9 . . ?
O13 C76 O12 125.0(4) . . ?
O13 C76 C73 118.6(4) . . ?
O12 C76 C73 116.4(4) . . ?
O14 C77 N7 122.3(17) . . ?
O14 C77 C69 131(2) . . ?
N7 C77 C69 106.6(15) . . ?
N7 C78 C79 101.6(12) . . ?
N7 C78 C82 110.4(16) . . ?
C79 C78 C82 96.8(12) . . ?
N7 C78 H36 115.3 . . ?
C79 C78 H36 115.3 . . ?
C82 C78 H36 115.3 . . ?
C78 C79 C80 109.5(11) . . ?
C78 C79 H37 109.8 . . ?
C80 C79 H37 109.8 . . ?
C78 C79 H38 109.8 . . ?
C80 C79 H38 109.8 . . ?
H37 C79 H38 108.2 . . ?
C79 C80 N8 98.2(13) . . ?
C79 C80 C85 99.6(11) . . ?
N8 C80 C85 86.1(14) . . ?
C79 C80 C86 123.5(13) . . ?
N8 C80 C86 118.4(14) . . ?
C85 C80 C86 122.8(16) . . ?
N8 C81 C82 110.4(11) . . ?
N8 C81 C84 132.8(17) . . ?
C82 C81 C84 96.8(13) . . ?
N8 C81 C83 103.7(14) . . ?
C82 C81 C83 104.8(11) . . ?
C84 C81 C83 105.7(13) . . ?
C81 C82 C78 111.4(12) . . ?
C81 C82 H39 109.3 . . ?
C78 C82 H39 109.3 . . ?
C81 C82 H40 109.3 . . ?
C78 C82 H40 109.3 . . ?
H39 C82 H40 108.0 . . ?
C81 C83 H68 109.5 . . ?
C81 C83 H69 109.5 . . ?
H68 C83 H69 109.5 . . ?
C81 C83 H70 109.5 . . ?
H68 C83 H70 109.5 . . ?
H69 C83 H70 109.5 . . ?
C81 C84 H71 109.5 . . ?
C81 C84 H72 109.5 . . ?
H71 C84 H72 109.5 . . ?
C81 C84 H73 109.5 . . ?
H71 C84 H73 109.5 . . ?
H72 C84 H73 109.5 . . ?
C80 C85 H74 109.5 . . ?
C80 C85 H75 109.5 . . ?
H74 C85 H75 109.5 . . ?
C80 C85 H76 109.5 . . ?
H74 C85 H76 109.5 . . ?
H75 C85 H76 109.5 . . ?
C80 C86 H77 109.5 . . ?
C80 C86 H78 109.5 . . ?
H77 C86 H78 109.5 . . ?
C80 C86 H79 109.5 . . ?
H77 C86 H79 109.5 . . ?
H78 C86 H79 109.5 . . ?
C8 N1 C12 117.4(4) . . ?
C8 N1 Zn1 120.9(3) . . ?
C12 N1 Zn1 121.7(3) . . ?
C21 N2 C22 116.8(4) . . ?
C21 N2 Zn2 121.3(3) . 6_565 ?
C22 N2 Zn2 121.6(3) . 6_565 ?
C24 N3 C25 124.9(7) . . ?
C24 N3 H41 117.5 . . ?
C25 N3 H41 117.5 . . ?
O5 N4 C27 117.8(7) . . ?
O5 N4 C28 117.3(7) . . ?
C27 N4 C28 124.7(8) . . ?
C47 N5 C48 127.5(19) . . ?
C47 N5 H42 116.3 . . ?
C48 N5 H42 116.3 . . ?
O11 N6 C51 120.4(8) . . ?
O11 N6 C50 116.9(7) . . ?
C51 N6 C50 119.8(11) . . ?
C78 N7 C77 114.7(15) . . ?
C78 N7 H43 122.6 . . ?
C77 N7 H43 122.6 . . ?
O3 N8 C81 117.6(13) . . ?
O3 N8 C80 118.9(13) . . ?
C81 N8 C80 116.5(12) . . ?
C7 O1 Zn1 122.4(3) . 3_545 ?
C7 O2 Zn2 131.8(3) . 3_545 ?
C57 O6 Zn1 142.6(3) . . ?
C57 O7 Zn2 111.7(3) . . ?
C34 O8 Zn1 126.2(3) . . ?
C34 O9 Zn2 126.7(3) . . ?
C76 O12 Zn2 134.6(3) . 3 ?
C76 O13 Zn1 119.1(3) . 3 ?
O1 Zn1 N1 97.16(14) 3_455 . ?
O1 Zn1 O8 163.88(13) 3_455 . ?
N1 Zn1 O8 98.79(14) . . ?
O1 Zn1 O13 90.30(14) 3_455 3_445 ?
N1 Zn1 O13 107.08(15) . 3_445 ?
O8 Zn1 O13 87.27(14) . 3_445 ?
O1 Zn1 O6 89.28(14) 3_455 . ?
N1 Zn1 O6 97.95(15) . . ?
O8 Zn1 O6 86.21(14) . . ?
O13 Zn1 O6 154.82(13) 3_445 . ?
O1 Zn1 Zn2 83.79(9) 3_455 . ?
N1 Zn1 Zn2 166.12(12) . . ?
O8 Zn1 Zn2 80.16(9) . . ?
O13 Zn1 Zn2 86.74(9) 3_445 . ?
O6 Zn1 Zn2 68.19(9) . . ?
O9 Zn2 O2 156.74(14) . 3_455 ?
O9 Zn2 N2 108.27(14) . 6_566 ?
O2 Zn2 N2 94.91(14) 3_455 6_566 ?
O9 Zn2 O7 89.84(15) . . ?
O2 Zn2 O7 88.54(17) 3_455 . ?
N2 Zn2 O7 98.74(15) 6_566 . ?
O9 Zn2 O12 88.18(14) . 3_445 ?
O2 Zn2 O12 87.76(17) 3_455 3_445 ?
N2 Zn2 O12 95.21(14) 6_566 3_445 ?
O7 Zn2 O12 165.82(14) . 3_445 ?
O9 Zn2 Zn1 80.24(10) . . ?
O2 Zn2 Zn1 76.63(10) 3_455 . ?
N2 Zn2 Zn1 166.27(11) 6_566 . ?
O7 Zn2 Zn1 91.92(10) . . ?
O12 Zn2 Zn1 73.91(9) 3_445 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C3 C5 -2.6(12) . . . . ?
C44 C1 C3 C5 -176.8(7) . . . . ?
C6 C2 C4 C1 -0.9(13) . . . . ?
C3 C1 C4 C2 2.1(13) . . . . ?
C44 C1 C4 C2 176.3(8) . . . . ?
C1 C3 C5 C6 2.0(10) . . . . ?
C4 C2 C6 C5 0.3(11) . . . . ?
C4 C2 C6 C7 -177.7(7) . . . . ?
C3 C5 C6 C2 -0.8(9) . . . . ?
C3 C5 C6 C7 177.2(5) . . . . ?
C2 C6 C7 O2 -1.2(8) . . . . ?
C5 C6 C7 O2 -179.1(5) . . . . ?
C2 C6 C7 O1 177.9(6) . . . . ?
C5 C6 C7 O1 0.0(8) . . . . ?
N1 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C10 C13 178.9(6) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C13 C10 C11 C12 -178.6(6) . . . . ?
C10 C11 C12 N1 -1.0(9) . . . . ?
C11 C10 C13 C14 30.3(10) . . . . ?
C9 C10 C13 C14 -148.8(7) . . . . ?
C11 C10 C13 C18 -151.8(7) . . . . ?
C9 C10 C13 C18 29.2(10) . . . . ?
C18 C13 C14 C15 -3.4(10) . . . . ?
C10 C13 C14 C15 174.7(6) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C13 C14 C15 C24 -174.9(6) . . . . ?
C14 C15 C16 C17 3.1(10) . . . . ?
C24 C15 C16 C17 178.9(7) . . . . ?
C14 C15 C16 C19 178.5(6) . . . . ?
C24 C15 C16 C19 -5.7(10) . . . . ?
C15 C16 C17 C18 -4.5(11) . . . . ?
C19 C16 C17 C18 179.8(7) . . . . ?
C16 C17 C18 C13 2.0(13) . . . . ?
C14 C13 C18 C17 1.9(11) . . . . ?
C10 C13 C18 C17 -176.2(7) . . . . ?
C15 C16 C19 C23 134.2(7) . . . . ?
C17 C16 C19 C23 -50.3(10) . . . . ?
C15 C16 C19 C20 -45.6(10) . . . . ?
C17 C16 C19 C20 129.8(7) . . . . ?
C23 C19 C20 C21 2.5(9) . . . . ?
C16 C19 C20 C21 -177.7(6) . . . . ?
C19 C20 C21 N2 0.2(9) . . . . ?
N2 C22 C23 C19 2.7(11) . . . . ?
C20 C19 C23 C22 -3.9(10) . . . . ?
C16 C19 C23 C22 176.3(7) . . . . ?
C14 C15 C24 O4 -67.2(8) . . . . ?
C16 C15 C24 O4 117.0(7) . . . . ?
C14 C15 C24 N3 117.4(6) . . . . ?
C16 C15 C24 N3 -58.4(8) . . . . ?
N3 C25 C26 C27 -178.8(8) . . . . ?
C29 C25 C26 C27 -60.4(12) . . . . ?
C25 C26 C27 N4 37.2(14) . . . . ?
C25 C26 C27 C31 -96.3(12) . . . . ?
C25 C26 C27 C30 153.6(11) . . . . ?
N3 C25 C29 C28 -179.7(10) . . . . ?
C26 C25 C29 C28 65.6(13) . . . . ?
N4 C28 C29 C25 -47.5(16) . . . . ?
C33 C28 C29 C25 -171.6(13) . . . . ?
C32 C28 C29 C25 65.1(17) . . . . ?
O8 C34 C35 C40 3.9(9) . . . . ?
O9 C34 C35 C40 -177.3(6) . . . . ?
O8 C34 C35 C36 -176.3(6) . . . . ?
O9 C34 C35 C36 2.4(9) . . . . ?
C40 C35 C36 C37 0.8(12) . . . . ?
C34 C35 C36 C37 -178.9(7) . . . . ?
C35 C36 C37 C38 -3.8(14) . . . . ?
C36 C37 C38 C39 4.2(15) . . . . ?
C36 C37 C38 C41 -177.2(9) . . . . ?
C37 C38 C39 C40 -1.5(15) . . . . ?
C41 C38 C39 C40 179.8(8) . . . . ?
C38 C39 C40 C35 -1.4(14) . . . . ?
C36 C35 C40 C39 1.8(12) . . . . ?
C34 C35 C40 C39 -178.5(7) . . . . ?
C39 C38 C41 C42 133.5(11) . . . . ?
C37 C38 C41 C42 -45.1(15) . . . . ?
C39 C38 C41 C46 -46.6(16) . . . . ?
C37 C38 C41 C46 134.8(11) . . . . ?
C46 C41 C42 C43 3.6(18) . . . . ?
C38 C41 C42 C43 -176.4(10) . . . . ?
C41 C42 C43 C44 2.8(17) . . . . ?
C42 C43 C44 C45 -7.7(16) . . . . ?
C42 C43 C44 C1 178.0(9) . . . . ?
C3 C1 C44 C45 47.4(14) . . . . ?
C4 C1 C44 C45 -126.8(11) . . . . ?
C3 C1 C44 C43 -138.7(9) . . . . ?
C4 C1 C44 C43 47.2(13) . . . . ?
C43 C44 C45 C46 6.6(19) . . . . ?
C1 C44 C45 C46 -179.4(11) . . . . ?
C44 C45 C46 C41 0(2) . . . . ?
C44 C45 C46 C47 -147.7(16) . . . . ?
C42 C41 C46 C45 -5.1(19) . . . . ?
C38 C41 C46 C45 175.0(11) . . . . ?
C42 C41 C46 C47 139.3(18) . . . . ?
C38 C41 C46 C47 -41(2) . . . . ?
C45 C46 C47 N5 135(3) . . . . ?
C41 C46 C47 N5 -12(4) . . . . ?
C45 C46 C47 O10 -54(3) . . . . ?
C41 C46 C47 O10 160(2) . . . . ?
N5 C48 C49 C50 -165(2) . . . . ?
C52 C48 C49 C50 63.5(19) . . . . ?
C48 C49 C50 N6 -56.1(18) . . . . ?
C48 C49 C50 C53 178.5(16) . . . . ?
C48 C49 C50 C54 67.9(18) . . . . ?
N5 C48 C52 C51 175(2) . . . . ?
C49 C48 C52 C51 -59(2) . . . . ?
N6 C51 C52 C48 45(2) . . . . ?
C56 C51 C52 C48 -85(2) . . . . ?
C55 C51 C52 C48 142(2) . . . . ?
O6 C57 C58 C59 170.2(6) . . . . ?
O7 C57 C58 C59 -10.3(9) . . . . ?
O6 C57 C58 C63 -7.6(9) . . . . ?
O7 C57 C58 C63 171.9(6) . . . . ?
C63 C58 C59 C60 3.6(11) . . . . ?
C57 C58 C59 C60 -174.2(6) . . . . ?
C58 C59 C60 C61 -1.6(12) . . . . ?
C59 C60 C61 C62 -2.0(13) . . . . ?
C59 C60 C61 C64 -176.5(8) . . . . ?
C60 C61 C62 C63 3.6(15) . . . . ?
C64 C61 C62 C63 178.0(9) . . . . ?
C59 C58 C63 C62 -2.1(12) . . . . ?
C57 C58 C63 C62 175.7(8) . . . . ?
C61 C62 C63 C58 -1.5(15) . . . . ?
C62 C61 C64 C65 -154.0(8) . . . . ?
C60 C61 C64 C65 20.2(11) . . . . ?
C62 C61 C64 C69 29.6(12) . . . . ?
C60 C61 C64 C69 -156.2(7) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 -176.3(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 176.0(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -176.0(6) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C67 C68 C69 C77 162.4(14) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 176.4(7) . . . . ?
C65 C64 C69 C77 -161.1(16) . . . . ?
C61 C64 C69 C77 15.2(16) . . . . ?
C68 C67 C70 C71 156.1(6) . . . . ?
C66 C67 C70 C71 -19.9(9) . . . . ?
C68 C67 C70 C75 -24.3(10) . . . . ?
C66 C67 C70 C75 159.7(7) . . . . ?
C75 C70 C71 C72 -3.8(11) . . . . ?
C67 C70 C71 C72 175.8(6) . . . . ?
C70 C71 C72 C73 2.0(9) . . . . ?
C71 C72 C73 C74 0.9(9) . . . . ?
C71 C72 C73 C76 -178.6(5) . . . . ?
C72 C73 C74 C75 -1.8(10) . . . . ?
C76 C73 C74 C75 177.7(6) . . . . ?
C73 C74 C75 C70 -0.1(12) . . . . ?
C71 C70 C75 C74 2.9(12) . . . . ?
C67 C70 C75 C74 -176.7(7) . . . . ?
C72 C73 C76 O13 -170.1(5) . . . . ?
C74 C73 C76 O13 10.5(8) . . . . ?
C72 C73 C76 O12 9.4(7) . . . . ?
C74 C73 C76 O12 -170.0(5) . . . . ?
C68 C69 C77 O14 -118(3) . . . . ?
C64 C69 C77 O14 44(4) . . . . ?
C68 C69 C77 N7 65(2) . . . . ?
C64 C69 C77 N7 -133.3(14) . . . . ?
N7 C78 C79 C80 -169.0(16) . . . . ?
C82 C78 C79 C80 78.5(16) . . . . ?
C78 C79 C80 N8 -70.9(15) . . . . ?
C78 C79 C80 C85 -158.4(16) . . . . ?
C78 C79 C80 C86 61(2) . . . . ?
N8 C81 C82 C78 58.4(18) . . . . ?
C84 C81 C82 C78 -82.3(15) . . . . ?
C83 C81 C82 C78 169.5(14) . . . . ?
N7 C78 C82 C81 -173.9(13) . . . . ?
C79 C78 C82 C81 -68.8(15) . . . . ?
C9 C8 N1 C12 -1.0(9) . . . . ?
C9 C8 N1 Zn1 179.3(5) . . . . ?
C11 C12 N1 C8 1.2(8) . . . . ?
C11 C12 N1 Zn1 -179.0(4) . . . . ?
C20 C21 N2 C22 -1.6(8) . . . . ?
C20 C21 N2 Zn2 171.8(4) . . . 6_565 ?
C23 C22 N2 C21 0.1(9) . . . . ?
C23 C22 N2 Zn2 -173.3(5) . . . 6_565 ?
O4 C24 N3 C25 -13.9(10) . . . . ?
C15 C24 N3 C25 161.1(6) . . . . ?
C29 C25 N3 C24 111.6(10) . . . . ?
C26 C25 N3 C24 -138.7(8) . . . . ?
C26 C27 N4 O5 171.7(10) . . . . ?
C31 C27 N4 O5 -53.6(14) . . . . ?
C30 C27 N4 O5 56.5(12) . . . . ?
C26 C27 N4 C28 -13.6(18) . . . . ?
C31 C27 N4 C28 121.1(13) . . . . ?
C30 C27 N4 C28 -128.9(12) . . . . ?
C33 C28 N4 O5 -44.6(14) . . . . ?
C29 C28 N4 O5 -167.1(10) . . . . ?
C32 C28 N4 O5 70.9(13) . . . . ?
C33 C28 N4 C27 140.7(12) . . . . ?
C29 C28 N4 C27 18.2(18) . . . . ?
C32 C28 N4 C27 -103.8(13) . . . . ?
O10 C47 N5 C48 -14(5) . . . . ?
C46 C47 N5 C48 158(3) . . . . ?
C52 C48 N5 C47 -61(5) . . . . ?
C49 C48 N5 C47 -179(3) . . . . ?
C52 C51 N6 O11 170.1(18) . . . . ?
C56 C51 N6 O11 -69(2) . . . . ?
C55 C51 N6 O11 77(2) . . . . ?
C52 C51 N6 C50 -30(2) . . . . ?
C56 C51 N6 C50 91.1(19) . . . . ?
C55 C51 N6 C50 -123.0(15) . . . . ?
C49 C50 N6 O11 -163.8(18) . . . . ?
C53 C50 N6 O11 -43.1(19) . . . . ?
C54 C50 N6 O11 71(2) . . . . ?
C49 C50 N6 C51 35.6(19) . . . . ?
C53 C50 N6 C51 156.3(14) . . . . ?
C54 C50 N6 C51 -89.3(19) . . . . ?
C79 C78 N7 C77 158.4(18) . . . . ?
C82 C78 N7 C77 -100(2) . . . . ?
O14 C77 N7 C78 1(4) . . . . ?
C69 C77 N7 C78 179.0(15) . . . . ?
C82 C81 N8 O3 157.2(16) . . . . ?
C84 C81 N8 O3 -82(2) . . . . ?
C83 C81 N8 O3 45.4(19) . . . . ?
C82 C81 N8 C80 -52.2(19) . . . . ?
C84 C81 N8 C80 69(2) . . . . ?
C83 C81 N8 C80 -164.0(12) . . . . ?
C79 C80 N8 O3 -155.0(15) . . . . ?
C85 C80 N8 O3 -55.8(17) . . . . ?
C86 C80 N8 O3 69.6(19) . . . . ?
C79 C80 N8 C81 54.8(17) . . . . ?
C85 C80 N8 C81 154.0(13) . . . . ?
C86 C80 N8 C81 -80.6(18) . . . . ?
O2 C7 O1 Zn1 -2.1(7) . . . 3_545 ?
C6 C7 O1 Zn1 178.9(3) . . . 3_545 ?
O1 C7 O2 Zn2 2.4(8) . . . 3_545 ?
C6 C7 O2 Zn2 -178.7(3) . . . 3_545 ?
O7 C57 O6 Zn1 11.7(10) . . . . ?
C58 C57 O6 Zn1 -168.9(4) . . . . ?
O6 C57 O7 Zn2 -3.0(7) . . . . ?
C58 C57 O7 Zn2 177.5(4) . . . . ?
O9 C34 O8 Zn1 7.7(8) . . . . ?
C35 C34 O8 Zn1 -173.7(4) . . . . ?
O8 C34 O9 Zn2 -1.3(8) . . . . ?
C35 C34 O9 Zn2 -179.9(4) . . . . ?
O13 C76 O12 Zn2 -8.8(8) . . . 3 ?
C73 C76 O12 Zn2 171.7(3) . . . 3 ?
O12 C76 O13 Zn1 8.8(6) . . . 3 ?
C73 C76 O13 Zn1 -171.7(3) . . . 3 ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_DT-PCP-acetone
_database_code_depnum_ccdc_archive 'CCDC 2172789'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSD01_DT-PCP-acetone      
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 15 acetone molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
The calculated crystal density has been calculated by assuming that the structure
contains 15 acetone molecules.
;
_vrf_PLAT046_DT-PCP-acetone      
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.241 Check
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 15 acetone molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
F(000), M, mu, D and the given formula have been calculated by assuming that the structure
contains 15 acetone molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2 + 15[C3 H6 O]'
_chemical_formula_sum            'C131 H177 N8 O29 Zn2'
_chemical_formula_weight         2458.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2601 0.5359 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.112(11)
_cell_length_b                   28.570(17)
_cell_length_c                   36.062(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.016(10)
_cell_angle_gamma                90
_cell_volume                     26314(22)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    893
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      23.82

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_F_000             6648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4128
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Rigaku 1/4-chi goniometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29961
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_theta_min         0.621
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_full        14.340
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             29961
_reflns_number_gt                17188
_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.

 Structure factors included contributions from the .fab file.

 _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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
Crystals were solvent-exchanged with acetone by soaking to acetone over 7 days.
A few crystal with the solvent was covered with Paraton oil, and one crystal was picked up
and quickly transferred onto the diffractometer under a cold stream.
Despite our many attempts, the crystals did not produce clear
diffraction spots at a high angle region (0.8~1.0 A) probably due to the flexible
nature of the bearing TEMPO groups and framework itself. Several thermal and
structural restraints (DFIX,DANG,FLAT,ISOR,RIGU,and SIMU) were applied to the TEMPO
groups to maintain sensible chemical geometries and Uij tensors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1894P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29961
_refine_ls_number_parameters     1080
_refine_ls_number_restraints     839
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2888
_refine_ls_wR_factor_gt          0.2673
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.973
_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
C1 C 0.41960(15) 0.54526(14) 0.80486(11) 0.0423(8) Uani 1 1 d . . . . .
H1 H 0.448324 0.556401 0.823404 0.051 Uiso 1 1 calc R U . . .
C2 C 0.42483(17) 0.54243(15) 0.76821(12) 0.0502(10) Uani 1 1 d . . . . .
H2 H 0.456297 0.552447 0.761360 0.060 Uiso 1 1 calc R U . . .
C3 C 0.38374(18) 0.52473(17) 0.74068(12) 0.0549(11) Uani 1 1 d . . . . .
C4 C 0.33881(18) 0.5124(2) 0.75274(13) 0.0686(14) Uani 1 1 d . . . . .
H3 H 0.309521 0.500891 0.734872 0.082 Uiso 1 1 calc R U . . .
C5 C 0.33577(17) 0.51632(18) 0.78969(12) 0.0567(11) Uani 1 1 d . . . . .
H4 H 0.304495 0.507011 0.797189 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3880(2) 0.51832(19) 0.70068(13) 0.0630(12) Uani 1 1 d . . . . .
C7 C 0.40894(17) 0.55295(16) 0.68039(12) 0.0516(10) Uani 1 1 d . . . . .
C8 C 0.41295(18) 0.54386(17) 0.64341(12) 0.0544(10) Uani 1 1 d . . . . .
H5 H 0.427852 0.566951 0.629916 0.065 Uiso 1 1 calc R U . . .
C9 C 0.39605(19) 0.50253(18) 0.62563(12) 0.0604(12) Uani 1 1 d . . . . .
C10 C 0.3768(2) 0.4671(2) 0.64641(14) 0.0804(18) Uani 1 1 d . . . . .
H6 H 0.366482 0.437650 0.635003 0.096 Uiso 1 1 calc R U . . .
C11 C 0.3730(2) 0.4757(2) 0.68379(14) 0.0790(17) Uani 1 1 d . . . . .
H7 H 0.359988 0.451992 0.697813 0.095 Uiso 1 1 calc R U . . .
C12 C 0.39675(17) 0.49503(16) 0.58549(12) 0.0522(10) Uani 1 1 d . . . . .
C13 C 0.43402(16) 0.51618(16) 0.56846(11) 0.0489(9) Uani 1 1 d . . . . .
H8 H 0.460460 0.535440 0.582961 0.059 Uiso 1 1 calc R U . . .
C14 C 0.43235(14) 0.50905(15) 0.53070(11) 0.0445(9) Uani 1 1 d . . . . .
H9 H 0.457539 0.524328 0.519356 0.053 Uiso 1 1 calc R U . . .
C15 C 0.36067(18) 0.46056(16) 0.52557(13) 0.0554(11) Uani 1 1 d . . . . .
H10 H 0.335185 0.440914 0.510518 0.066 Uiso 1 1 calc R U . . .
C16 C 0.35924(19) 0.46640(18) 0.56287(13) 0.0652(14) Uani 1 1 d . . . . .
H11 H 0.333148 0.451240 0.573365 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4250(2) 0.60010(17) 0.69732(12) 0.0568(11) Uani 1 1 d . . . . .
C18 C 0.3998(11) 0.6701(9) 0.7271(8) 0.094(8) Uani 0.5 1 d . U P A 1
H101 H 0.433972 0.684016 0.724440 0.113 Uiso 0.5 1 calc R U P A 1
C19 C 0.3944(6) 0.6627(4) 0.7679(3) 0.091(4) Uani 0.5 1 d D U P A 1
H34 H 0.361520 0.645286 0.767558 0.109 Uiso 0.5 1 calc R U P A 1
H35 H 0.423697 0.642592 0.780667 0.109 Uiso 0.5 1 calc R U P A 1
C20 C 0.3939(9) 0.7062(5) 0.7913(4) 0.103(4) Uani 0.5 1 d . U P A 1
C21 C 0.3542(10) 0.7522(6) 0.7305(6) 0.137(6) Uani 0.5 1 d . U P A 1
C22 C 0.3468(8) 0.7047(5) 0.7108(5) 0.155(8) Uani 0.5 1 d D U P A 1
H36 H 0.342315 0.709021 0.683115 0.186 Uiso 0.5 1 calc R U P A 1
H37 H 0.314848 0.689511 0.715857 0.186 Uiso 0.5 1 calc R U P A 1
C23 C 0.3920(12) 0.7827(9) 0.7161(8) 0.210(14) Uani 0.5 1 d D U P A 1
H50 H 0.380827 0.786125 0.688559 0.315 Uiso 0.5 1 calc R U P A 1
H51 H 0.393246 0.813510 0.728131 0.315 Uiso 0.5 1 calc R U P A 1
H52 H 0.426918 0.768403 0.722091 0.315 Uiso 0.5 1 calc R U P A 1
C24 C 0.2978(7) 0.7748(6) 0.7191(6) 0.175(9) Uani 0.5 1 d D U P A 1
H53 H 0.288981 0.779944 0.691644 0.262 Uiso 0.5 1 calc R U P A 1
H54 H 0.271993 0.753596 0.726351 0.262 Uiso 0.5 1 calc R U P A 1
H55 H 0.297348 0.804753 0.732249 0.262 Uiso 0.5 1 calc R U P A 1
C25 C 0.3705(14) 0.6993(9) 0.8254(6) 0.211(15) Uani 0.5 1 d D U P A 1
H56 H 0.388182 0.673334 0.840584 0.316 Uiso 0.5 1 calc R U P A 1
H57 H 0.374760 0.727986 0.840627 0.316 Uiso 0.5 1 calc R U P A 1
H58 H 0.333132 0.692143 0.817212 0.316 Uiso 0.5 1 calc R U P A 1
C26 C 0.4485(8) 0.7247(6) 0.8004(5) 0.136(8) Uani 0.5 1 d D U P A 1
H59 H 0.471675 0.701485 0.815300 0.204 Uiso 0.5 1 calc R U P A 1
H60 H 0.460248 0.731132 0.776806 0.204 Uiso 0.5 1 calc R U P A 1
H61 H 0.449392 0.753690 0.815055 0.204 Uiso 0.5 1 calc R U P A 1
C27 C 0.45778(14) 0.40886(13) 0.41951(12) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.49446(16) 0.36863(14) 0.41881(12) 0.0485(10) Uani 1 1 d . . . . .
C29 C 0.50701(17) 0.35544(15) 0.38430(13) 0.0546(11) Uani 1 1 d . . . . .
H20 H 0.492869 0.371967 0.361617 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5406(2) 0.31768(18) 0.38392(16) 0.0691(14) Uani 1 1 d . . . . .
H21 H 0.549940 0.309108 0.360758 0.083 Uiso 1 1 calc R U . . .
C31 C 0.5609(2) 0.29205(18) 0.41666(17) 0.0733(15) Uani 1 1 d . . . . .
C32 C 0.5463(3) 0.3049(2) 0.44992(17) 0.0865(19) Uani 1 1 d . . . . .
H22 H 0.558590 0.287276 0.472340 0.104 Uiso 1 1 calc R U . . .
C33 C 0.5136(2) 0.34352(19) 0.45110(14) 0.0713(15) Uani 1 1 d . . . . .
H23 H 0.504706 0.352334 0.474362 0.086 Uiso 1 1 calc R U . . .
C34 C 0.59334(18) 0.25028(15) 0.41452(13) 0.0818(17) Uani 1 1 d G U . . .
C35 C 0.5890(2) 0.2250(2) 0.38109(12) 0.197(5) Uani 1 1 d G U . . .
H24 H 0.563367 0.233429 0.359344 0.236 Uiso 1 1 calc R U . . .
C36 C 0.6221(2) 0.1873(2) 0.37949(12) 0.200(5) Uani 1 1 d G U . . .
H25 H 0.619107 0.169955 0.356642 0.240 Uiso 1 1 calc R U . . .
C37 C 0.6596(2) 0.17487(15) 0.41131(14) 0.0908(19) Uani 1 1 d G U . . .
C38 C 0.66393(19) 0.20019(18) 0.44474(12) 0.124(3) Uani 1 1 d G U . . .
C39 C 0.6308(2) 0.23790(17) 0.44634(11) 0.126(3) Uani 1 1 d G U . . .
H26 H 0.633802 0.255199 0.469187 0.152 Uiso 1 1 calc R U . . .
C40 C 0.6965(2) 0.1361(2) 0.40872(17) 0.0794(16) Uani 1 1 d . . . . .
C41 C 0.7102(2) 0.1252(2) 0.37485(16) 0.0786(16) Uani 1 1 d . . . . .
H12 H 0.696046 0.143221 0.353012 0.094 Uiso 1 1 calc R U . . .
C42 C 0.7438(2) 0.08889(18) 0.37155(14) 0.0671(13) Uani 1 1 d . . . . .
H13 H 0.751501 0.081840 0.347551 0.081 Uiso 1 1 calc R U . . .
C43 C 0.76612(18) 0.06301(17) 0.40262(13) 0.0586(12) Uani 1 1 d . . . . .
C44 C 0.7500(2) 0.0709(2) 0.43666(16) 0.0830(18) Uani 1 1 d . . . . .
H14 H 0.762636 0.051523 0.457990 0.100 Uiso 1 1 calc R U . . .
C45 C 0.7163(3) 0.1065(2) 0.43927(18) 0.098(2) Uani 1 1 d . . . . .
H15 H 0.705839 0.111350 0.462665 0.117 Uiso 1 1 calc R U . . .
C46 C 0.80680(17) 0.02758(14) 0.40090(13) 0.0487(9) Uani 1 1 d . . . . .
C47 C 0.7049(4) 0.1941(4) 0.4773(3) 0.142(3) Uani 1 1 d . U . . .
C48 C 0.7253(4) 0.1821(3) 0.5456(3) 0.135(3) Uani 1 1 d . U . . .
H98 H 0.756872 0.202015 0.545715 0.162 Uiso 1 1 calc R U . . .
C49 C 0.6981(4) 0.1977(4) 0.5775(3) 0.148(3) Uani 1 1 d . U . . .
H38 H 0.687044 0.230709 0.572692 0.178 Uiso 1 1 calc R U . . .
H39 H 0.666014 0.178745 0.575728 0.178 Uiso 1 1 calc R U . . .
C50 C 0.7295(5) 0.1943(4) 0.6174(3) 0.153(3) Uani 1 1 d . U . . .
C51 C 0.7752(4) 0.1225(4) 0.5906(3) 0.130(3) Uani 1 1 d . U . . .
C52 C 0.7419(4) 0.1319(3) 0.5537(3) 0.134(3) Uani 1 1 d . U . . .
H40 H 0.709932 0.112510 0.551266 0.161 Uiso 1 1 calc R U . . .
H41 H 0.760557 0.121363 0.533963 0.161 Uiso 1 1 calc R U . . .
C53 C 0.7739(5) 0.2361(5) 0.6254(4) 0.203(5) Uani 1 1 d . U . . .
H62 H 0.756510 0.266621 0.622667 0.304 Uiso 1 1 calc R U . . .
H63 H 0.794836 0.232893 0.651216 0.304 Uiso 1 1 calc R U . . .
H64 H 0.796814 0.233492 0.607162 0.304 Uiso 1 1 calc R U . . .
C54 C 0.7001(5) 0.1990(5) 0.6477(4) 0.211(6) Uani 1 1 d . U . . .
H65 H 0.682731 0.229630 0.645767 0.317 Uiso 1 1 calc R U . . .
H66 H 0.673644 0.174219 0.645281 0.317 Uiso 1 1 calc R U . . .
H67 H 0.724131 0.196412 0.672430 0.317 Uiso 1 1 calc R U . . .
C55 C 0.7760(4) 0.0707(3) 0.6011(3) 0.167(4) Uani 1 1 d . U . . .
H68 H 0.798862 0.065986 0.626022 0.251 Uiso 1 1 calc R U . . .
H69 H 0.740435 0.060405 0.601802 0.251 Uiso 1 1 calc R U . . .
H70 H 0.789243 0.052385 0.582065 0.251 Uiso 1 1 calc R U . . .
C56 C 0.8312(4) 0.1351(4) 0.5890(3) 0.182(5) Uani 1 1 d . U . . .
H71 H 0.854072 0.128971 0.613738 0.273 Uiso 1 1 calc R U . . .
H72 H 0.842529 0.116174 0.569575 0.273 Uiso 1 1 calc R U . . .
H73 H 0.833018 0.168371 0.582767 0.273 Uiso 1 1 calc R U . . .
C57 C 0.44744(15) 0.53844(12) 0.41540(11) 0.0412(8) Uani 1 1 d . . . . .
C58 C 0.48391(16) 0.57806(14) 0.41457(12) 0.0487(10) Uani 1 1 d . . . . .
C59 C 0.4931(2) 0.5948(2) 0.38096(15) 0.0818(18) Uani 1 1 d . . . . .
H16 H 0.474205 0.581814 0.357880 0.098 Uiso 1 1 calc R U . . .
C60 C 0.5282(2) 0.6291(2) 0.37962(17) 0.0878(19) Uani 1 1 d . . . . .
H17 H 0.533669 0.639697 0.355779 0.105 Uiso 1 1 calc R U . . .
C61 C 0.5559(2) 0.64867(19) 0.41214(17) 0.0765(15) Uani 1 1 d . . . . .
C62 C 0.5485(2) 0.63154(18) 0.44698(16) 0.0726(14) Uani 1 1 d . . . . .
H18 H 0.568676 0.643591 0.469972 0.087 Uiso 1 1 calc R U . . .
C63 C 0.51224(18) 0.59763(15) 0.44788(14) 0.0591(12) Uani 1 1 d . . . . .
H19 H 0.506189 0.587151 0.471597 0.071 Uiso 1 1 calc R U . . .
C64 C 0.5950(3) 0.6860(2) 0.41074(19) 0.094(2) Uani 1 1 d . U . . .
C65 C 0.5841(3) 0.7228(2) 0.3864(2) 0.121(3) Uani 1 1 d . U . . .
H27 H 0.550756 0.725668 0.369948 0.145 Uiso 1 1 calc R U . . .
C66 C 0.6229(3) 0.7563(2) 0.3861(2) 0.119(3) Uani 1 1 d . U . . .
H28 H 0.615026 0.782419 0.369600 0.143 Uiso 1 1 calc R U . . .
C67 C 0.6727(3) 0.7530(3) 0.4089(2) 0.116(3) Uani 1 1 d . U . . .
C68 C 0.6828(3) 0.7146(3) 0.4315(3) 0.160(4) Uani 1 1 d D U . . .
C69 C 0.6447(3) 0.6811(3) 0.4323(3) 0.150(4) Uani 1 1 d . U . . .
H29 H 0.653061 0.654331 0.447975 0.180 Uiso 1 1 calc R U . . .
C70 C 0.7097(3) 0.7925(2) 0.4094(2) 0.095(2) Uani 1 1 d . . . . .
C71 C 0.7184(3) 0.8115(2) 0.37673(18) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.699747 0.800152 0.352945 0.114 Uiso 1 1 calc R U . . .
C72 C 0.7541(2) 0.8471(2) 0.37817(16) 0.0882(19) Uani 1 1 d . . . . .
H31 H 0.759745 0.860333 0.355188 0.106 Uiso 1 1 calc R U . . .
C73 C 0.7825(2) 0.86433(17) 0.41292(14) 0.0649(13) Uani 1 1 d . . . . .
C74 C 0.7718(2) 0.8459(2) 0.44571(17) 0.0846(18) Uani 1 1 d . . . . .
H32 H 0.790092 0.857396 0.469538 0.102 Uiso 1 1 calc R U . . .
C75 C 0.7350(3) 0.8110(3) 0.44453(19) 0.112(3) Uani 1 1 d . . . . .
H33 H 0.726722 0.799619 0.467337 0.135 Uiso 1 1 calc R U . . .
C76 C 0.82080(16) 0.90247(14) 0.41342(12) 0.0478(9) Uani 1 1 d . . . . .
N6 N 0.7796(4) 0.7067(4) 0.4217(3) 0.250(6) Uani 1 1 d D U . . .
H104 H 0.774034 0.725150 0.401779 0.300 Uiso 1 1 calc R U . . .
C79 C 0.9181(6) 0.6740(6) 0.4183(5) 0.291(8) Uani 1 1 d D U . . .
C80 C 0.8629(6) 0.6982(8) 0.4043(5) 0.311(9) Uani 1 1 d D U . . .
H42 H 0.842836 0.683452 0.380821 0.373 Uiso 1 1 calc R U . . .
H43 H 0.866266 0.732156 0.400070 0.373 Uiso 1 1 calc R U . . .
C81 C 0.8367(5) 0.6877(5) 0.4403(4) 0.205(5) Uani 1 1 d D U . . .
H99 H 0.838635 0.654496 0.449365 0.246 Uiso 1 1 calc R U . . .
C82 C 0.8616(4) 0.7201(7) 0.4657(4) 0.240(7) Uani 1 1 d D U . . .
H44 H 0.840115 0.725966 0.484795 0.287 Uiso 1 1 calc R U . . .
H45 H 0.864148 0.749823 0.452108 0.287 Uiso 1 1 calc R U . . .
C83 C 0.9174(6) 0.7050(4) 0.4864(4) 0.261(7) Uani 1 1 d D U . . .
C84 C 0.9295(6) 0.7532(7) 0.5042(5) 0.466(17) Uani 1 1 d D U . . .
H74 H 0.910592 0.757277 0.524728 0.699 Uiso 1 1 calc R U . . .
H75 H 0.967255 0.755824 0.514359 0.699 Uiso 1 1 calc R U . . .
H76 H 0.918572 0.777347 0.484887 0.699 Uiso 1 1 calc R U . . .
C85 C 0.9189(5) 0.6630(5) 0.5128(4) 0.298(11) Uani 1 1 d D U . . .
H77 H 0.899719 0.670588 0.532660 0.447 Uiso 1 1 calc R U . . .
H78 H 0.902522 0.636014 0.498224 0.447 Uiso 1 1 calc R U . . .
H79 H 0.955314 0.655602 0.524364 0.447 Uiso 1 1 calc R U . . .
C86 C 0.9382(6) 0.6981(7) 0.3864(5) 0.357(12) Uani 1 1 d D U . . .
H80 H 0.929915 0.731525 0.386311 0.535 Uiso 1 1 calc R U . . .
H81 H 0.976193 0.693941 0.390359 0.535 Uiso 1 1 calc R U . . .
H82 H 0.921352 0.684207 0.362057 0.535 Uiso 1 1 calc R U . . .
C87 C 0.9273(6) 0.6211(6) 0.4232(7) 0.476(18) Uani 1 1 d D U . . .
H83 H 0.912655 0.609904 0.444497 0.715 Uiso 1 1 calc R U . . .
H84 H 0.910141 0.604869 0.399956 0.715 Uiso 1 1 calc R U . . .
H85 H 0.964981 0.614604 0.428257 0.715 Uiso 1 1 calc R U . . .
C18B C 0.3889(9) 0.6620(9) 0.7328(6) 0.068(5) Uani 0.5 1 d . U P A 2
H100 H 0.421269 0.655581 0.752414 0.082 Uiso 0.5 1 calc R U P A 2
C19B C 0.3442(6) 0.6598(4) 0.7540(3) 0.095(4) Uani 0.5 1 d D U P A 2
H46 H 0.310878 0.663035 0.735192 0.115 Uiso 0.5 1 calc R U P A 2
H47 H 0.344317 0.628162 0.765296 0.115 Uiso 0.5 1 calc R U P A 2
C20B C 0.3440(7) 0.6943(5) 0.7843(4) 0.093(4) Uani 0.5 1 d . U P A 2
C21B C 0.4038(9) 0.7471(6) 0.7503(5) 0.118(5) Uani 0.5 1 d . U P A 2
C22B C 0.3967(8) 0.7076(6) 0.7185(4) 0.109(5) Uani 0.5 1 d D U P A 2
H48 H 0.366349 0.715591 0.698105 0.131 Uiso 0.5 1 calc R U P A 2
H49 H 0.428242 0.707008 0.707259 0.131 Uiso 0.5 1 calc R U P A 2
C25B C 0.3793(9) 0.6819(7) 0.8223(4) 0.106(6) Uani 0.5 1 d D U P A 2
H86 H 0.370415 0.650537 0.830072 0.159 Uiso 0.5 1 calc R U P A 2
H87 H 0.415977 0.682323 0.819794 0.159 Uiso 0.5 1 calc R U P A 2
H88 H 0.374286 0.704753 0.841469 0.159 Uiso 0.5 1 calc R U P A 2
C26B C 0.2895(6) 0.7038(7) 0.7880(5) 0.152(7) Uani 0.5 1 d D U P A 2
H89 H 0.273850 0.674972 0.795392 0.228 Uiso 0.5 1 calc R U P A 2
H90 H 0.289664 0.727766 0.807498 0.228 Uiso 0.5 1 calc R U P A 2
H91 H 0.269020 0.714917 0.763741 0.228 Uiso 0.5 1 calc R U P A 2
C24B C 0.3961(16) 0.7901(7) 0.7322(7) 0.232(16) Uani 0.5 1 d D U P A 2
H92 H 0.360634 0.791518 0.716577 0.347 Uiso 0.5 1 calc R U P A 2
H93 H 0.400612 0.815165 0.751181 0.347 Uiso 0.5 1 calc R U P A 2
H94 H 0.421702 0.794086 0.716054 0.347 Uiso 0.5 1 calc R U P A 2
C23B C 0.4580(8) 0.7387(9) 0.7764(6) 0.184(12) Uani 0.5 1 d D U P A 2
H95 H 0.458930 0.707439 0.787578 0.276 Uiso 0.5 1 calc R U P A 2
H96 H 0.485221 0.741214 0.761431 0.276 Uiso 0.5 1 calc R U P A 2
H97 H 0.464130 0.762293 0.796558 0.276 Uiso 0.5 1 calc R U P A 2
N1 N 0.39663(12) 0.48140(11) 0.50900(9) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.37553(12) 0.53296(10) 0.81587(9) 0.0395(7) Uani 1 1 d . . . . .
N3 N 0.38627(18) 0.62522(16) 0.70625(12) 0.0700(12) Uani 1 1 d . . . . .
H102 H 0.353598 0.615566 0.699997 0.004(15) Uiso 0.5 1 calc R . P A 1
H103 H 0.354576 0.617838 0.693885 0.17(9) Uiso 0.5 1 calc R . P A 2
N4 N 0.6890(3) 0.1877(3) 0.5106(2) 0.150(3) Uani 1 1 d . . . . .
H105 H 0.655242 0.186990 0.510414 0.181 Uiso 1 1 calc R U . . .
N5 N 0.7548(3) 0.1482(4) 0.6214(3) 0.161(3) Uani 1 1 d . U . . .
N7 N 0.9447(5) 0.6975(4) 0.4558(3) 0.221(5) Uani 1 1 d D U . . .
N8 N 0.3666(16) 0.7449(8) 0.7697(10) 0.118(8) Uani 0.5 1 d . U P A 1
N8B N 0.3568(16) 0.7367(12) 0.7745(9) 0.116(8) Uani 0.5 1 d . U P A 2
O1 O 0.47027(14) 0.61269(12) 0.70312(10) 0.0686(9) Uani 1 1 d . . . . .
O2 O 0.363(2) 0.7814(13) 0.7940(13) 0.165(13) Uani 0.5 1 d . U P A 1
O3 O 0.45215(11) 0.42352(10) 0.45093(8) 0.0503(7) Uani 1 1 d . . . . .
O4 O 0.43576(12) 0.42492(11) 0.38806(9) 0.0563(8) Uani 1 1 d . . . . .
O5 O 0.83183(11) 0.01184(10) 0.43168(8) 0.0499(7) Uani 1 1 d . . . . .
O6 O 0.81343(12) 0.01483(11) 0.36897(9) 0.0590(8) Uani 1 1 d . . . . .
O7 O 0.7541(3) 0.1972(2) 0.4760(2) 0.159(2) Uani 1 1 d . . . . .
O8 O 0.7794(3) 0.1378(4) 0.6583(3) 0.206(4) Uani 1 1 d . U . . .
O9 O 0.44260(11) 0.52365(9) 0.44724(8) 0.0452(6) Uani 1 1 d . . . . .
O10 O 0.42374(12) 0.52272(10) 0.38433(8) 0.0556(8) Uani 1 1 d . . . . .
O11 O 0.82706(12) 0.91768(10) 0.38218(8) 0.0562(8) Uani 1 1 d . . . . .
O12 O 0.84438(11) 0.91640(10) 0.44525(8) 0.0510(7) Uani 1 1 d . . . . .
O13 O 0.7510(4) 0.6652(4) 0.4705(3) 0.266(5) Uani 1 1 d D . . . .
O14 O 0.9984(4) 0.6969(4) 0.4590(4) 0.321(8) Uani 1 1 d . U . . .
O2B O 0.3457(19) 0.7712(12) 0.7927(13) 0.174(15) Uani 0.5 1 d . U P A 2
Zn1 Zn 0.39490(2) 0.47052(2) 0.45378(2) 0.03298(12) Uani 1 1 d . . . . .
Zn2 Zn 0.37352(2) 0.46923(2) 0.37154(2) 0.03323(12) Uani 1 1 d . . . . .
C77 C 0.7389(5) 0.6922(5) 0.4391(5) 0.224(6) Uani 1 1 d D 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
C1 N2 1.340(5) . ?
C1 C2 1.359(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.379(6) . ?
C3 C6 1.481(6) . ?
C4 C5 1.356(6) . ?
C5 N2 1.337(5) . ?
C6 C11 1.381(7) . ?
C6 C7 1.407(6) . ?
C7 C8 1.384(6) . ?
C7 C17 1.502(6) . ?
C8 C9 1.372(7) . ?
C9 C10 1.413(6) . ?
C9 C12 1.467(6) . ?
C10 C11 1.394(7) . ?
C12 C13 1.392(5) . ?
C12 C16 1.401(6) . ?
C13 C14 1.368(5) . ?
C14 N1 1.342(5) . ?
C15 N1 1.352(5) . ?
C15 C16 1.363(6) . ?
C17 O1 1.210(6) . ?
C17 N3 1.334(6) . ?
C18 N3 1.49(3) . ?
C18 C19 1.52(3) . ?
C18 C22 1.70(3) . ?
C19 C20 1.504(17) . ?
C20 N8 1.45(3) . ?
C20 C26 1.49(3) . ?
C20 C25 1.50(3) . ?
C21 N8 1.40(4) . ?
C21 C23 1.49(3) . ?
C21 C22 1.52(2) . ?
C21 C24 1.58(3) . ?
C27 O3 1.245(5) . ?
C27 O4 1.247(5) . ?
C27 C28 1.500(5) . ?
C28 C33 1.370(6) . ?
C28 C29 1.403(6) . ?
C29 C30 1.392(6) . ?
C30 C31 1.397(7) . ?
C31 C32 1.382(7) . ?
C31 C34 1.475(5) . ?
C32 C33 1.401(7) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.483(5) . ?
C38 C39 1.3900 . ?
C38 C47 1.425(11) . ?
C40 C41 1.379(7) . ?
C40 C45 1.401(8) . ?
C41 C42 1.378(6) . ?
C42 C43 1.367(6) . ?
C43 C44 1.396(6) . ?
C43 C46 1.478(5) . ?
C44 C45 1.359(7) . ?
C46 O5 1.249(5) . ?
C46 O6 1.254(5) . ?
C47 O7 1.297(10) . ?
C47 N4 1.363(11) . ?
C48 N4 1.421(10) . ?
C48 C52 1.509(11) . ?
C48 C49 1.539(12) . ?
C49 C50 1.504(13) . ?
C50 N5 1.467(13) . ?
C50 C54 1.470(13) . ?
C50 C53 1.647(15) . ?
C51 C52 1.455(11) . ?
C51 N5 1.516(12) . ?
C51 C56 1.516(12) . ?
C51 C55 1.527(12) . ?
C57 O10 1.246(5) . ?
C57 O9 1.254(5) . ?
C57 C58 1.484(5) . ?
C58 C59 1.369(6) . ?
C58 C63 1.390(6) . ?
C59 C60 1.350(6) . ?
C60 C61 1.363(8) . ?
C61 C62 1.399(8) . ?
C61 C64 1.485(6) . ?
C62 C63 1.359(6) . ?
C64 C65 1.362(9) . ?
C64 C69 1.373(9) . ?
C65 C66 1.395(7) . ?
C66 C67 1.388(10) . ?
C67 C68 1.360(10) . ?
C67 C70 1.485(7) . ?
C68 C69 1.384(8) . ?
C68 C77 1.569(13) . ?
C70 C71 1.359(8) . ?
C70 C75 1.404(9) . ?
C71 C72 1.375(7) . ?
C72 C73 1.406(7) . ?
C73 C74 1.375(7) . ?
C73 C76 1.476(5) . ?
C74 C75 1.381(7) . ?
C76 O11 1.249(5) . ?
C76 O12 1.249(5) . ?
N6 C77 1.404(14) . ?
N6 C81 1.597(15) . ?
C79 C86 1.523(12) . ?
C79 C87 1.536(12) . ?
C79 N7 1.540(19) . ?
C79 C80 1.58(2) . ?
C80 C81 1.617(17) . ?
C81 C82 1.367(16) . ?
C82 C83 1.553(17) . ?
C83 N7 1.449(15) . ?
C83 C84 1.524(12) . ?
C83 C85 1.526(12) . ?
C18B N3 1.41(2) . ?
C18B C22B 1.43(3) . ?
C18B C19B 1.53(2) . ?
C19B C20B 1.471(16) . ?
C20B N8B 1.32(3) . ?
C20B C26B 1.48(2) . ?
C20B C25B 1.53(2) . ?
C21B C24B 1.39(3) . ?
C21B C23B 1.55(3) . ?
C21B C22B 1.59(2) . ?
C21B N8B 1.67(4) . ?
N1 Zn1 2.007(3) . ?
N2 Zn2 2.020(3) 6_566 ?
N5 O8 1.385(10) . ?
N7 O14 1.385(12) . ?
N8 O2 1.38(4) . ?
N8B O2B 1.25(4) . ?
O3 Zn1 2.028(3) . ?
O4 Zn2 2.048(3) . ?
O5 Zn1 2.048(3) 3_545 ?
O6 Zn2 2.027(3) 3_545 ?
O9 Zn1 2.008(3) . ?
O10 Zn2 2.004(3) . ?
O11 Zn2 1.996(3) 3 ?
O12 Zn1 2.014(3) 3 ?
O13 C77 1.350(14) . ?
Zn1 Zn2 2.9019(13) . ?

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
N2 C1 C2 122.6(4) . . ?
C1 C2 C3 119.7(4) . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 C6 121.1(4) . . ?
C2 C3 C6 122.3(4) . . ?
C5 C4 C3 121.1(4) . . ?
N2 C5 C4 121.9(4) . . ?
C11 C6 C7 119.7(4) . . ?
C11 C6 C3 117.8(4) . . ?
C7 C6 C3 122.4(4) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C17 119.3(4) . . ?
C6 C7 C17 121.7(4) . . ?
C9 C8 C7 122.0(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 C12 121.2(4) . . ?
C10 C9 C12 119.8(4) . . ?
C11 C10 C9 119.4(5) . . ?
C6 C11 C10 120.8(5) . . ?
C13 C12 C16 117.7(4) . . ?
C13 C12 C9 121.7(4) . . ?
C16 C12 C9 120.6(4) . . ?
C14 C13 C12 119.6(4) . . ?
N1 C14 C13 122.8(3) . . ?
N1 C15 C16 123.1(4) . . ?
C15 C16 C12 119.1(4) . . ?
O1 C17 N3 124.1(5) . . ?
O1 C17 C7 121.1(4) . . ?
N3 C17 C7 114.7(4) . . ?
N3 C18 C19 107.9(17) . . ?
N3 C18 C22 103.6(19) . . ?
C19 C18 C22 100.5(15) . . ?
C20 C19 C18 116.1(14) . . ?
N8 C20 C26 101(2) . . ?
N8 C20 C25 107(2) . . ?
C26 C20 C25 113.7(16) . . ?
N8 C20 C19 112.9(17) . . ?
C26 C20 C19 107.3(14) . . ?
C25 C20 C19 113.9(15) . . ?
N8 C21 C23 114(3) . . ?
N8 C21 C22 108.5(17) . . ?
C23 C21 C22 112.8(16) . . ?
N8 C21 C24 109(2) . . ?
C23 C21 C24 108.7(17) . . ?
C22 C21 C24 102.7(18) . . ?
C21 C22 C18 109.9(18) . . ?
O3 C27 O4 125.8(4) . . ?
O3 C27 C28 118.0(4) . . ?
O4 C27 C28 116.2(3) . . ?
C33 C28 C29 120.1(4) . . ?
C33 C28 C27 120.6(4) . . ?
C29 C28 C27 119.3(4) . . ?
C30 C29 C28 118.7(4) . . ?
C29 C30 C31 121.8(5) . . ?
C32 C31 C30 118.0(4) . . ?
C32 C31 C34 121.7(5) . . ?
C30 C31 C34 120.1(5) . . ?
C31 C32 C33 121.0(5) . . ?
C28 C33 C32 120.2(4) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C31 121.5(4) . . ?
C39 C34 C31 118.4(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 120.4(4) . . ?
C36 C37 C40 119.5(4) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C47 124.2(5) . . ?
C39 C38 C47 115.3(5) . . ?
C38 C39 C34 120.0 . . ?
C41 C40 C45 115.9(5) . . ?
C41 C40 C37 121.2(5) . . ?
C45 C40 C37 122.7(5) . . ?
C42 C41 C40 122.4(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 118.5(4) . . ?
C42 C43 C46 121.6(4) . . ?
C44 C43 C46 119.9(4) . . ?
C45 C44 C43 120.0(5) . . ?
C44 C45 C40 122.4(5) . . ?
O5 C46 O6 124.4(4) . . ?
O5 C46 C43 117.2(4) . . ?
O6 C46 C43 118.4(4) . . ?
O7 C47 N4 121.7(10) . . ?
O7 C47 C38 122.9(9) . . ?
N4 C47 C38 115.3(8) . . ?
N4 C48 C52 113.1(8) . . ?
N4 C48 C49 107.7(8) . . ?
C52 C48 C49 106.8(9) . . ?
C50 C49 C48 116.9(9) . . ?
N5 C50 C54 107.7(11) . . ?
N5 C50 C49 107.3(10) . . ?
C54 C50 C49 116.2(10) . . ?
N5 C50 C53 110.4(9) . . ?
C54 C50 C53 105.1(10) . . ?
C49 C50 C53 110.1(10) . . ?
C52 C51 N5 110.1(9) . . ?
C52 C51 C56 108.6(9) . . ?
N5 C51 C56 113.7(9) . . ?
C52 C51 C55 112.2(9) . . ?
N5 C51 C55 106.1(9) . . ?
C56 C51 C55 106.0(9) . . ?
C51 C52 C48 116.5(9) . . ?
O10 C57 O9 125.2(3) . . ?
O10 C57 C58 117.2(3) . . ?
O9 C57 C58 117.6(4) . . ?
C59 C58 C63 117.7(4) . . ?
C59 C58 C57 121.0(4) . . ?
C63 C58 C57 121.2(4) . . ?
C60 C59 C58 122.0(5) . . ?
C59 C60 C61 120.7(5) . . ?
C60 C61 C62 118.7(4) . . ?
C60 C61 C64 120.7(5) . . ?
C62 C61 C64 120.5(5) . . ?
C63 C62 C61 119.9(5) . . ?
C62 C63 C58 120.9(5) . . ?
C65 C64 C69 119.3(5) . . ?
C65 C64 C61 121.6(6) . . ?
C69 C64 C61 118.9(6) . . ?
C64 C65 C66 118.7(6) . . ?
C67 C66 C65 122.7(6) . . ?
C68 C67 C66 116.9(6) . . ?
C68 C67 C70 124.1(7) . . ?
C66 C67 C70 118.8(6) . . ?
C67 C68 C69 121.2(7) . . ?
C67 C68 C77 119.4(8) . . ?
C69 C68 C77 111.3(9) . . ?
C64 C69 C68 121.2(7) . . ?
C71 C70 C75 120.0(5) . . ?
C71 C70 C67 121.2(6) . . ?
C75 C70 C67 118.8(6) . . ?
C70 C71 C72 119.8(6) . . ?
C71 C72 C73 121.4(5) . . ?
C74 C73 C72 118.0(4) . . ?
C74 C73 C76 122.0(4) . . ?
C72 C73 C76 120.0(4) . . ?
C73 C74 C75 121.0(5) . . ?
C74 C75 C70 119.6(5) . . ?
O11 C76 O12 125.8(4) . . ?
O11 C76 C73 117.5(4) . . ?
O12 C76 C73 116.7(4) . . ?
C77 N6 C81 116.2(11) . . ?
C86 C79 C87 117.5(16) . . ?
C86 C79 N7 107.6(11) . . ?
C87 C79 N7 107.3(11) . . ?
C86 C79 C80 89.8(10) . . ?
C87 C79 C80 125.2(16) . . ?
N7 C79 C80 107.7(15) . . ?
C79 C80 C81 99.9(13) . . ?
C82 C81 N6 108.8(12) . . ?
C82 C81 C80 101.0(13) . . ?
N6 C81 C80 96.5(10) . . ?
C81 C82 C83 113.7(14) . . ?
N7 C83 C84 111.2(9) . . ?
N7 C83 C85 114.0(9) . . ?
C84 C83 C85 118.1(15) . . ?
N7 C83 C82 103.6(13) . . ?
C84 C83 C82 92.6(10) . . ?
C85 C83 C82 114.7(13) . . ?
N3 C18B C22B 115.1(15) . . ?
N3 C18B C19B 112.0(15) . . ?
C22B C18B C19B 113.6(19) . . ?
C20B C19B C18B 117.8(15) . . ?
N8B C20B C19B 112.0(17) . . ?
N8B C20B C26B 99(2) . . ?
C19B C20B C26B 110.1(15) . . ?
N8B C20B C25B 108(2) . . ?
C19B C20B C25B 114.5(12) . . ?
C26B C20B C25B 111.9(13) . . ?
C24B C21B C23B 117(2) . . ?
C24B C21B C22B 107.8(15) . . ?
C23B C21B C22B 106.4(15) . . ?
C24B C21B N8B 111(2) . . ?
C23B C21B N8B 109.5(19) . . ?
C22B C21B N8B 105.2(17) . . ?
C18B C22B C21B 112.9(14) . . ?
C14 N1 C15 117.6(3) . . ?
C14 N1 Zn1 122.6(2) . . ?
C15 N1 Zn1 119.8(3) . . ?
C5 N2 C1 118.2(3) . . ?
C5 N2 Zn2 120.9(3) . 6_566 ?
C1 N2 Zn2 120.3(3) . 6_566 ?
C17 N3 C18B 129.1(11) . . ?
C17 N3 C18 118.2(11) . . ?
C47 N4 C48 121.8(9) . . ?
O8 N5 C50 113.3(10) . . ?
O8 N5 C51 115.8(9) . . ?
C50 N5 C51 125.6(9) . . ?
O14 N7 C83 126.1(12) . . ?
O14 N7 C79 109.4(10) . . ?
C83 N7 C79 122.0(13) . . ?
O2 N8 C21 120(3) . . ?
O2 N8 C20 109(3) . . ?
C21 N8 C20 130(2) . . ?
O2B N8B C20B 119(4) . . ?
O2B N8B C21B 114(3) . . ?
C20B N8B C21B 124(2) . . ?
C27 O3 Zn1 119.8(3) . . ?
C27 O4 Zn2 132.8(3) . . ?
C46 O5 Zn1 141.6(3) . 3_545 ?
C46 O6 Zn2 113.5(3) . 3_545 ?
C57 O9 Zn1 123.0(2) . . ?
C57 O10 Zn2 131.4(3) . . ?
C76 O11 Zn2 129.0(3) . 3 ?
C76 O12 Zn1 124.5(3) . 3 ?
N1 Zn1 O9 96.50(12) . . ?
N1 Zn1 O12 98.58(12) . 3_445 ?
O9 Zn1 O12 164.74(12) . 3_445 ?
N1 Zn1 O3 106.76(13) . . ?
O9 Zn1 O3 90.73(13) . . ?
O12 Zn1 O3 87.15(13) 3_445 . ?
N1 Zn1 O5 98.46(12) . 3_455 ?
O9 Zn1 O5 89.24(12) . 3_455 ?
O12 Zn1 O5 86.28(13) 3_445 3_455 ?
O3 Zn1 O5 154.61(12) . 3_455 ?
N1 Zn1 Zn2 167.44(10) . . ?
O9 Zn1 Zn2 83.20(8) . . ?
O12 Zn1 Zn2 81.58(8) 3_445 . ?
O3 Zn1 Zn2 85.79(8) . . ?
O5 Zn1 Zn2 68.99(8) 3_455 . ?
O11 Zn2 O10 155.98(12) 3_445 . ?
O11 Zn2 N2 108.12(12) 3_445 6_565 ?
O10 Zn2 N2 95.81(12) . 6_565 ?
O11 Zn2 O6 89.27(15) 3_445 3_455 ?
O10 Zn2 O6 89.06(15) . 3_455 ?
N2 Zn2 O6 98.90(12) 6_565 3_455 ?
O11 Zn2 O4 88.01(14) 3_445 . ?
O10 Zn2 O4 87.87(15) . . ?
N2 Zn2 O4 94.97(12) 6_565 . ?
O6 Zn2 O4 166.03(12) 3_455 . ?
O11 Zn2 Zn1 78.93(9) 3_445 . ?
O10 Zn2 Zn1 77.15(9) . . ?
N2 Zn2 Zn1 167.65(9) 6_565 . ?
O6 Zn2 Zn1 91.19(9) 3_455 . ?
O4 Zn2 Zn1 74.84(8) . . ?
O13 C77 N6 118.3(12) . . ?
O13 C77 C68 115.2(12) . . ?
N6 C77 C68 124.7(11) . . ?

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
N2 C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C6 -176.6(5) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C6 C3 C4 C5 177.1(5) . . . . ?
C3 C4 C5 N2 1.1(9) . . . . ?
C4 C3 C6 C11 -47.7(8) . . . . ?
C2 C3 C6 C11 130.8(6) . . . . ?
C4 C3 C6 C7 135.4(5) . . . . ?
C2 C3 C6 C7 -46.0(8) . . . . ?
C11 C6 C7 C8 1.5(8) . . . . ?
C3 C6 C7 C8 178.3(5) . . . . ?
C11 C6 C7 C17 179.0(5) . . . . ?
C3 C6 C7 C17 -4.2(8) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C17 C7 C8 C9 -176.1(5) . . . . ?
C7 C8 C9 C10 -3.8(8) . . . . ?
C7 C8 C9 C12 175.0(4) . . . . ?
C8 C9 C10 C11 3.1(9) . . . . ?
C12 C9 C10 C11 -175.8(5) . . . . ?
C7 C6 C11 C10 -2.1(9) . . . . ?
C3 C6 C11 C10 -179.0(6) . . . . ?
C9 C10 C11 C6 -0.2(10) . . . . ?
C8 C9 C12 C13 30.7(8) . . . . ?
C10 C9 C12 C13 -150.5(5) . . . . ?
C8 C9 C12 C16 -148.7(5) . . . . ?
C10 C9 C12 C16 30.1(8) . . . . ?
C16 C12 C13 C14 1.0(7) . . . . ?
C9 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 N1 -1.5(7) . . . . ?
N1 C15 C16 C12 -0.4(8) . . . . ?
C13 C12 C16 C15 -0.1(8) . . . . ?
C9 C12 C16 C15 179.3(5) . . . . ?
C8 C7 C17 O1 -66.5(6) . . . . ?
C6 C7 C17 O1 115.9(5) . . . . ?
C8 C7 C17 N3 115.6(5) . . . . ?
C6 C7 C17 N3 -61.9(6) . . . . ?
N3 C18 C19 C20 -166.2(15) . . . . ?
C22 C18 C19 C20 -58(2) . . . . ?
C18 C19 C20 N8 37(3) . . . . ?
C18 C19 C20 C26 -73(2) . . . . ?
C18 C19 C20 C25 160(2) . . . . ?
N8 C21 C22 C18 -52(3) . . . . ?
C23 C21 C22 C18 75(3) . . . . ?
C24 C21 C22 C18 -168.0(16) . . . . ?
N3 C18 C22 C21 178.7(15) . . . . ?
C19 C18 C22 C21 67(2) . . . . ?
O3 C27 C28 C33 11.6(6) . . . . ?
O4 C27 C28 C33 -168.9(4) . . . . ?
O3 C27 C28 C29 -171.5(4) . . . . ?
O4 C27 C28 C29 8.0(6) . . . . ?
C33 C28 C29 C30 -2.3(7) . . . . ?
C27 C28 C29 C30 -179.2(4) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C29 C30 C31 C34 175.7(5) . . . . ?
C30 C31 C32 C33 -2.3(10) . . . . ?
C34 C31 C32 C33 -177.3(6) . . . . ?
C29 C28 C33 C32 0.7(8) . . . . ?
C27 C28 C33 C32 177.6(5) . . . . ?
C31 C32 C33 C28 1.6(10) . . . . ?
C32 C31 C34 C35 150.1(6) . . . . ?
C30 C31 C34 C35 -24.8(7) . . . . ?
C32 C31 C34 C39 -33.3(8) . . . . ?
C30 C31 C34 C39 151.8(5) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 176.6(5) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 -176.9(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 176.8(5) . . . . ?
C36 C37 C38 C47 -171.8(8) . . . . ?
C40 C37 C38 C47 5.0(9) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C47 C38 C39 C34 172.5(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C31 C34 C39 C38 -176.7(5) . . . . ?
C38 C37 C40 C41 -149.4(6) . . . . ?
C36 C37 C40 C41 27.5(8) . . . . ?
C38 C37 C40 C45 35.5(9) . . . . ?
C36 C37 C40 C45 -147.6(6) . . . . ?
C45 C40 C41 C42 -3.6(10) . . . . ?
C37 C40 C41 C42 -179.0(6) . . . . ?
C40 C41 C42 C43 -1.9(10) . . . . ?
C41 C42 C43 C44 6.5(9) . . . . ?
C41 C42 C43 C46 -172.9(5) . . . . ?
C42 C43 C44 C45 -5.6(10) . . . . ?
C46 C43 C44 C45 173.8(6) . . . . ?
C43 C44 C45 C40 0.1(11) . . . . ?
C41 C40 C45 C44 4.5(11) . . . . ?
C37 C40 C45 C44 179.8(6) . . . . ?
C42 C43 C46 O5 167.1(5) . . . . ?
C44 C43 C46 O5 -12.3(7) . . . . ?
C42 C43 C46 O6 -14.0(7) . . . . ?
C44 C43 C46 O6 166.7(5) . . . . ?
C37 C38 C47 O7 55.1(13) . . . . ?
C39 C38 C47 O7 -117.0(9) . . . . ?
C37 C38 C47 N4 -128.8(8) . . . . ?
C39 C38 C47 N4 59.0(10) . . . . ?
N4 C48 C49 C50 179.4(10) . . . . ?
C52 C48 C49 C50 57.7(13) . . . . ?
C48 C49 C50 N5 -46.2(14) . . . . ?
C48 C49 C50 C54 -166.7(10) . . . . ?
C48 C49 C50 C53 74.0(12) . . . . ?
N5 C51 C52 C48 44.4(12) . . . . ?
C56 C51 C52 C48 -80.7(12) . . . . ?
C55 C51 C52 C48 162.3(10) . . . . ?
N4 C48 C52 C51 -174.4(9) . . . . ?
C49 C48 C52 C51 -56.2(12) . . . . ?
O10 C57 C58 C59 -3.5(7) . . . . ?
O9 C57 C58 C59 177.0(5) . . . . ?
O10 C57 C58 C63 -179.6(4) . . . . ?
O9 C57 C58 C63 0.9(6) . . . . ?
C63 C58 C59 C60 -0.1(9) . . . . ?
C57 C58 C59 C60 -176.4(6) . . . . ?
C58 C59 C60 C61 -0.3(11) . . . . ?
C59 C60 C61 C62 1.9(10) . . . . ?
C59 C60 C61 C64 179.2(6) . . . . ?
C60 C61 C62 C63 -3.2(9) . . . . ?
C64 C61 C62 C63 179.5(6) . . . . ?
C61 C62 C63 C58 2.9(8) . . . . ?
C59 C58 C63 C62 -1.2(8) . . . . ?
C57 C58 C63 C62 175.0(5) . . . . ?
C60 C61 C64 C65 46.1(11) . . . . ?
C62 C61 C64 C65 -136.6(8) . . . . ?
C60 C61 C64 C69 -128.4(9) . . . . ?
C62 C61 C64 C69 48.8(11) . . . . ?
C69 C64 C65 C66 -4.4(14) . . . . ?
C61 C64 C65 C66 -179.0(7) . . . . ?
C64 C65 C66 C67 1.7(14) . . . . ?
C65 C66 C67 C68 1.3(15) . . . . ?
C65 C66 C67 C70 -174.1(8) . . . . ?
C66 C67 C68 C69 -1.5(17) . . . . ?
C70 C67 C68 C69 173.6(10) . . . . ?
C66 C67 C68 C77 144.5(11) . . . . ?
C70 C67 C68 C77 -40.3(16) . . . . ?
C65 C64 C69 C68 4.3(15) . . . . ?
C61 C64 C69 C68 179.0(9) . . . . ?
C67 C68 C69 C64 -1.3(18) . . . . ?
C77 C68 C69 C64 -149.8(11) . . . . ?
C68 C67 C70 C71 135.6(11) . . . . ?
C66 C67 C70 C71 -49.4(12) . . . . ?
C68 C67 C70 C75 -46.2(14) . . . . ?
C66 C67 C70 C75 128.9(9) . . . . ?
C75 C70 C71 C72 3.7(13) . . . . ?
C67 C70 C71 C72 -178.0(7) . . . . ?
C70 C71 C72 C73 0.4(12) . . . . ?
C71 C72 C73 C74 -2.9(10) . . . . ?
C71 C72 C73 C76 179.7(6) . . . . ?
C72 C73 C74 C75 1.1(10) . . . . ?
C76 C73 C74 C75 178.5(6) . . . . ?
C73 C74 C75 C70 3.0(12) . . . . ?
C71 C70 C75 C74 -5.5(13) . . . . ?
C67 C70 C75 C74 176.2(7) . . . . ?
C74 C73 C76 O11 -178.4(5) . . . . ?
C72 C73 C76 O11 -1.1(8) . . . . ?
C74 C73 C76 O12 2.1(8) . . . . ?
C72 C73 C76 O12 179.4(5) . . . . ?
C86 C79 C80 C81 -167.1(14) . . . . ?
C87 C79 C80 C81 69(2) . . . . ?
N7 C79 C80 C81 -58.6(14) . . . . ?
C77 N6 C81 C82 -93.9(17) . . . . ?
C77 N6 C81 C80 162.1(14) . . . . ?
C79 C80 C81 C82 76.5(18) . . . . ?
C79 C80 C81 N6 -172.8(14) . . . . ?
N6 C81 C82 C83 178.7(11) . . . . ?
C80 C81 C82 C83 -80.4(17) . . . . ?
C81 C82 C83 N7 58.6(16) . . . . ?
C81 C82 C83 C84 171.1(16) . . . . ?
C81 C82 C83 C85 -66.3(19) . . . . ?
N3 C18B C19B C20B 176.2(14) . . . . ?
C22B C18B C19B C20B -51(2) . . . . ?
C18B C19B C20B N8B 42(3) . . . . ?
C18B C19B C20B C26B 151.2(17) . . . . ?
C18B C19B C20B C25B -82(2) . . . . ?
N3 C18B C22B C21B -175.6(16) . . . . ?
C19B C18B C22B C21B 53(2) . . . . ?
C24B C21B C22B C18B -163(2) . . . . ?
C23B C21B C22B C18B 71(2) . . . . ?
N8B C21B C22B C18B -45(2) . . . . ?
C13 C14 N1 C15 1.0(6) . . . . ?
C13 C14 N1 Zn1 -179.3(3) . . . . ?
C16 C15 N1 C14 0.0(7) . . . . ?
C16 C15 N1 Zn1 -179.8(4) . . . . ?
C4 C5 N2 C1 -1.0(7) . . . . ?
C4 C5 N2 Zn2 -172.1(4) . . . 6_566 ?
C2 C1 N2 C5 1.5(6) . . . . ?
C2 C1 N2 Zn2 172.7(3) . . . 6_566 ?
O1 C17 N3 C18B -20.9(15) . . . . ?
C7 C17 N3 C18B 156.9(13) . . . . ?
O1 C17 N3 C18 -4.5(13) . . . . ?
C7 C17 N3 C18 173.3(12) . . . . ?
C22B C18B N3 C17 87(2) . . . . ?
C19B C18B N3 C17 -141.3(12) . . . . ?
C19 C18 N3 C17 -106.6(15) . . . . ?
C22 C18 N3 C17 147.3(11) . . . . ?
O7 C47 N4 C48 -2.7(16) . . . . ?
C38 C47 N4 C48 -178.7(8) . . . . ?
C52 C48 N4 C47 -87.5(13) . . . . ?
C49 C48 N4 C47 154.8(9) . . . . ?
C54 C50 N5 O8 -46.1(14) . . . . ?
C49 C50 N5 O8 -171.9(9) . . . . ?
C53 C50 N5 O8 68.1(12) . . . . ?
C54 C50 N5 C51 160.8(10) . . . . ?
C49 C50 N5 C51 35.0(15) . . . . ?
C53 C50 N5 C51 -85.0(13) . . . . ?
C52 C51 N5 O8 172.7(9) . . . . ?
C56 C51 N5 O8 -65.2(12) . . . . ?
C55 C51 N5 O8 51.0(12) . . . . ?
C52 C51 N5 C50 -34.8(14) . . . . ?
C56 C51 N5 C50 87.3(13) . . . . ?
C55 C51 N5 C50 -156.5(10) . . . . ?
C84 C83 N7 O14 61.8(18) . . . . ?
C85 C83 N7 O14 -74.6(15) . . . . ?
C82 C83 N7 O14 160.1(14) . . . . ?
C84 C83 N7 C79 -138.1(11) . . . . ?
C85 C83 N7 C79 85.4(18) . . . . ?
C82 C83 N7 C79 -39.9(13) . . . . ?
C86 C79 N7 O14 -53.6(14) . . . . ?
C87 C79 N7 O14 73.7(13) . . . . ?
C80 C79 N7 O14 -149.2(13) . . . . ?
C86 C79 N7 C83 143.4(11) . . . . ?
C87 C79 N7 C83 -89.3(16) . . . . ?
C80 C79 N7 C83 47.8(13) . . . . ?
C23 C21 N8 O2 68(4) . . . . ?
C22 C21 N8 O2 -165(3) . . . . ?
C24 C21 N8 O2 -53(4) . . . . ?
C23 C21 N8 C20 -97(4) . . . . ?
C22 C21 N8 C20 30(5) . . . . ?
C24 C21 N8 C20 141(3) . . . . ?
C26 C20 N8 O2 -72(3) . . . . ?
C25 C20 N8 O2 47(4) . . . . ?
C19 C20 N8 O2 174(3) . . . . ?
C26 C20 N8 C21 94(4) . . . . ?
C25 C20 N8 C21 -146(4) . . . . ?
C19 C20 N8 C21 -20(5) . . . . ?
C19B C20B N8B O2B 162(4) . . . . ?
C26B C20B N8B O2B 46(4) . . . . ?
C25B C20B N8B O2B -71(4) . . . . ?
C19B C20B N8B C21B -40(4) . . . . ?
C26B C20B N8B C21B -156(3) . . . . ?
C25B C20B N8B C21B 87(3) . . . . ?
C24B C21B N8B O2B -43(4) . . . . ?
C23B C21B N8B O2B 87(4) . . . . ?
C22B C21B N8B O2B -159(3) . . . . ?
C24B C21B N8B C20B 158(3) . . . . ?
C23B C21B N8B C20B -72(3) . . . . ?
C22B C21B N8B C20B 42(4) . . . . ?
O4 C27 O3 Zn1 10.3(5) . . . . ?
C28 C27 O3 Zn1 -170.2(3) . . . . ?
O3 C27 O4 Zn2 -14.3(6) . . . . ?
C28 C27 O4 Zn2 166.3(3) . . . . ?
O6 C46 O5 Zn1 9.4(8) . . . 3_545 ?
C43 C46 O5 Zn1 -171.7(3) . . . 3_545 ?
O5 C46 O6 Zn2 -4.7(6) . . . 3_545 ?
C43 C46 O6 Zn2 176.4(3) . . . 3_545 ?
O10 C57 O9 Zn1 0.3(6) . . . . ?
C58 C57 O9 Zn1 179.8(3) . . . . ?
O9 C57 O10 Zn2 -2.9(7) . . . . ?
C58 C57 O10 Zn2 177.6(3) . . . . ?
O12 C76 O11 Zn2 -2.0(7) . . . 3 ?
C73 C76 O11 Zn2 178.5(3) . . . 3 ?
O11 C76 O12 Zn1 4.7(6) . . . 3 ?
C73 C76 O12 Zn1 -175.9(3) . . . 3 ?
C81 N6 C77 O13 3(2) . . . . ?
C81 N6 C77 C68 166.2(12) . . . . ?
C67 C68 C77 O13 159.0(12) . . . . ?
C69 C68 C77 O13 -51.9(17) . . . . ?
C67 C68 C77 N6 -5(2) . . . . ?
C69 C68 C77 N6 144.0(14) . . . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.099




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

data_DT-PCP-DMF
_database_code_depnum_ccdc_archive 'CCDC 2172787'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW01_DT-PCP-DMF          
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: Structure is a porous framework with disordered solvent in the pores.
The unit cell contains 4 DMF molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
F(000), M, mu, D and the given formula have been calculated by assuming that the structure
contains 4 DMF molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H87 N8 O14 Zn2, +4[C3 H7 N O]'
_chemical_formula_sum            'C98 H115 N12 O18 Zn2'
_chemical_formula_weight         1587.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.9389(12)
_cell_length_b                   29.7495(10)
_cell_length_c                   36.3325(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.591(3)
_cell_angle_gamma                90
_cell_volume                     26777.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18525
_cell_measurement_theta_min      2.7690
_cell_measurement_theta_max      26.3280

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.788
_exptl_crystal_F_000             6656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            96484
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             33386
_reflns_number_gt                15515
_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.

 Structure factors included contributions from the .fab file.

 _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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          
;
Crystals were solvent-exchanged with acetonitrile by soaking to acetonitrile over 7 days.
A few crystal with the solvent was covered with Paraton oil, and one crystal was picked up
and quickly transferred onto the diffractometer under a cold stream.
Despite our many attempts, the crystals did not produce clear
diffraction spots at a high angle region (0.8~1.0 A) probably due to the flexible
nature of the bearing TEMPO groups and framework itself. Several thermal and
structural restraints (DFIX,DANG,FLAT,ISOR,RIGU,and SIMU) were applied to the TEMPO
groups to maintain sensible chemical geometries and Uij tensors.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1854P)²+91.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         33386
_refine_ls_number_parameters     979
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3887
_refine_ls_wR_factor_gt          0.3260
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.6423(3) 0.4614(2) 0.46586(16) 0.0592(18) Uani 1 1 d . . . . .
H12 H 0.665066 0.439977 0.478039 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6456(3) 0.4697(3) 0.42884(17) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.672098 0.455728 0.416894 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6092(3) 0.4990(3) 0.40933(16) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5733(3) 0.5221(2) 0.42963(16) 0.0621(18) Uani 1 1 d . . . . .
H14 H 0.549076 0.542930 0.418213 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5751(3) 0.5131(2) 0.46689(16) 0.0545(16) Uani 1 1 d . . . . .
H15 H 0.551900 0.529122 0.480328 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6112(3) 0.5078(3) 0.36941(16) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.6310(4) 0.4759(3) 0.34680(19) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.643853 0.448929 0.357273 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6325(4) 0.4824(3) 0.30991(19) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.645745 0.459973 0.295631 0.115 Uiso 1 1 calc R U . . .
C9 C 0.6141(3) 0.5228(3) 0.29342(17) 0.074(2) Uani 1 1 d . . . . .
C10 C 0.5940(3) 0.5564(3) 0.31556(16) 0.0655(19) Uani 1 1 d . . . . .
C11 C 0.5919(3) 0.5478(3) 0.35312(17) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.577287 0.569357 0.367599 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6625(4) 0.5170(3) 0.19910(19) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.692572 0.506602 0.188707 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6608(3) 0.5148(3) 0.23637(18) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.690187 0.502401 0.251025 0.098 Uiso 1 1 calc R U . . .
C14 C 0.6178(3) 0.5300(2) 0.25339(16) 0.0637(19) Uani 1 1 d . . . . .
C15 C 0.5756(3) 0.5477(2) 0.23015(16) 0.0611(18) Uani 1 1 d . . . . .
H21 H 0.545382 0.558690 0.240017 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5776(3) 0.5495(2) 0.19245(16) 0.0550(15) Uani 1 1 d . . . . .
H22 H 0.548522 0.561660 0.177415 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5778(4) 0.6022(3) 0.30113(16) 0.067(2) Uani 1 1 d . . . . .
C18 C 0.6093(4) 0.6690(3) 0.2700(2) 0.096(3) Uani 1 1 d . . . . .
H88 H 0.572871 0.679810 0.272970 0.115 Uiso 1 1 calc R U . . .
C19 C 0.6152(5) 0.6660(3) 0.2308(2) 0.119(4) Uani 1 1 d . . . . .
H34 H 0.588332 0.645092 0.219562 0.143 Uiso 1 1 calc R U . . .
H35 H 0.650359 0.653172 0.228364 0.143 Uiso 1 1 calc R U . . .
C20 C 0.6101(7) 0.7087(4) 0.2088(3) 0.135(5) Uani 1 1 d . . . . .
C21 C 0.6423(8) 0.7524(5) 0.2677(4) 0.159(6) Uani 1 1 d . . . . .
C22 C 0.6501(6) 0.7031(4) 0.2862(3) 0.144(5) Uani 1 1 d . . . . .
H36 H 0.686048 0.692309 0.283198 0.172 Uiso 1 1 calc R U . . .
H37 H 0.647645 0.705731 0.312610 0.172 Uiso 1 1 calc R U . . .
C23 C 0.5961(8) 0.7782(5) 0.2819(4) 0.189(8) Uani 1 1 d . . . . .
H46 H 0.602694 0.780963 0.308343 0.283 Uiso 1 1 calc R U . . .
H47 H 0.593573 0.807568 0.270902 0.283 Uiso 1 1 calc R U . . .
H48 H 0.562839 0.762283 0.275382 0.283 Uiso 1 1 calc R U . . .
C24 C 0.6977(9) 0.7768(6) 0.2781(5) 0.282(13) Uani 1 1 d . . . . .
H49 H 0.702641 0.782594 0.304269 0.422 Uiso 1 1 calc R U . . .
H50 H 0.726438 0.758041 0.271586 0.422 Uiso 1 1 calc R U . . .
H51 H 0.697804 0.804715 0.264865 0.422 Uiso 1 1 calc R U . . .
C25 C 0.5472(8) 0.7242(4) 0.2016(4) 0.181(7) Uani 1 1 d . . . . .
H52 H 0.526301 0.700626 0.188863 0.271 Uiso 1 1 calc R U . . .
H53 H 0.533930 0.730020 0.224896 0.271 Uiso 1 1 calc R U . . .
H54 H 0.544387 0.750939 0.186765 0.271 Uiso 1 1 calc R U . . .
C26 C 0.6294(8) 0.7035(5) 0.1703(3) 0.212(8) Uani 1 1 d . . . . .
H55 H 0.610445 0.679074 0.157381 0.318 Uiso 1 1 calc R U . . .
H56 H 0.622312 0.730786 0.156465 0.318 Uiso 1 1 calc R U . . .
H57 H 0.667450 0.697448 0.173032 0.318 Uiso 1 1 calc R U . . .
C27 C 0.5455(3) 0.53422(19) 0.58033(15) 0.0484(14) Uani 1 1 d . . . . .
C28 C 0.5063(3) 0.5729(2) 0.58046(15) 0.0530(16) Uani 1 1 d . . . . .
C29 C 0.4908(3) 0.5874(3) 0.61417(18) 0.087(3) Uani 1 1 d . . . . .
H1 H 0.503504 0.573031 0.636162 0.105 Uiso 1 1 calc R U . . .
C30 C 0.4559(4) 0.6238(3) 0.6143(2) 0.102(3) Uani 1 1 d . . . . .
H2 H 0.447379 0.635346 0.636709 0.122 Uiso 1 1 calc R U . . .
C31 C 0.4336(3) 0.6432(3) 0.58113(19) 0.084(3) Uani 1 1 d . . . . .
C32 C 0.4481(3) 0.6277(2) 0.54808(18) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.433838 0.640947 0.525930 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4842(3) 0.5921(2) 0.54774(16) 0.0588(18) Uani 1 1 d . . . . .
H4 H 0.493507 0.581288 0.525309 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3943(4) 0.6813(3) 0.5815(2) 0.099(3) Uani 1 1 d . . . . .
C35 C 0.4005(5) 0.7132(4) 0.6094(3) 0.147(6) Uani 1 1 d . . . . .
H5 H 0.427972 0.710223 0.628850 0.177 Uiso 1 1 calc R U . . .
C36 C 0.3647(5) 0.7506(3) 0.6083(3) 0.138(5) Uani 1 1 d D . . . .
C37 C 0.3242(4) 0.7544(3) 0.5801(2) 0.104(4) Uani 1 1 d . . . . .
C38 C 0.3160(4) 0.7202(4) 0.5548(3) 0.125(4) Uani 1 1 d . . . . .
H6 H 0.285931 0.721384 0.537139 0.150 Uiso 1 1 calc R U . . .
C39 C 0.3504(4) 0.6844(3) 0.5547(2) 0.112(4) Uani 1 1 d . . . . .
H7 H 0.344246 0.662249 0.536696 0.135 Uiso 1 1 calc R U . . .
C40 C 0.2849(4) 0.7930(3) 0.5796(2) 0.106(4) Uani 1 1 d . . . . .
C41 C 0.2696(5) 0.8101(3) 0.6120(2) 0.137(5) Uani 1 1 d . . . . .
H8 H 0.282724 0.797236 0.634574 0.164 Uiso 1 1 calc R U . . .
C42 C 0.2349(4) 0.8462(3) 0.6111(2) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.223951 0.857121 0.633006 0.129 Uiso 1 1 calc R U . . .
C43 C 0.2160(3) 0.8666(2) 0.57734(17) 0.0637(19) Uani 1 1 d . . . . .
C44 C 0.2333(3) 0.8510(3) 0.54507(18) 0.081(3) Uani 1 1 d . . . . .
H10 H 0.222183 0.865172 0.522677 0.098 Uiso 1 1 calc R U . . .
C45 C 0.2674(4) 0.8141(3) 0.5461(2) 0.093(3) Uani 1 1 d . . . . .
H11 H 0.278708 0.803406 0.524177 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1778(2) 0.90573(19) 0.57680(16) 0.0490(14) Uani 1 1 d . . . . .
C47 C 0.3797(5) 0.7882(5) 0.6350(4) 0.450(17) Uani 1 1 d D U . . .
C48 C 0.3963(8) 0.8714(6) 0.6353(9) 0.480(15) Uani 1 1 d D U . . .
H89 H 0.383106 0.862826 0.658739 0.576 Uiso 1 1 calc R U . . .
C49 C 0.4477(7) 0.8835(8) 0.6528(9) 0.468(18) Uani 1 1 d D U . . .
H38 H 0.470985 0.888318 0.633519 0.562 Uiso 1 1 calc R U . . .
H39 H 0.462004 0.857975 0.667294 0.562 Uiso 1 1 calc R U . . .
C50 C 0.4530(9) 0.9292(10) 0.6808(9) 0.52(2) Uani 1 1 d D U . . .
C51 C 0.3536(8) 0.9501(10) 0.6534(10) 0.55(2) Uani 1 1 d D U . . .
C52 C 0.3550(9) 0.9031(7) 0.6268(8) 0.51(2) Uani 1 1 d D U . . .
H40 H 0.320847 0.887640 0.627481 0.615 Uiso 1 1 calc R U . . .
H41 H 0.356472 0.912734 0.601485 0.615 Uiso 1 1 calc R U . . .
C53 C 0.454(2) 0.9090(16) 0.7181(8) 0.63(3) Uani 1 1 d D U . . .
H94 H 0.485646 0.890975 0.723366 0.949 Uiso 1 1 calc R U . . .
H95 H 0.453785 0.932449 0.736236 0.949 Uiso 1 1 calc R U . . .
H96 H 0.422373 0.890492 0.718837 0.949 Uiso 1 1 calc R U . . .
C54 C 0.5035(16) 0.9503(12) 0.6713(12) 0.61(3) Uani 1 1 d D U . . .
H61 H 0.533580 0.931240 0.679438 0.912 Uiso 1 1 calc R U . . .
H62 H 0.501356 0.954388 0.644967 0.912 Uiso 1 1 calc R U . . .
H63 H 0.508207 0.978964 0.683387 0.912 Uiso 1 1 calc R U . . .
C55 C 0.3061(14) 0.9406(13) 0.6738(9) 0.53(3) Uani 1 1 d D U . . .
H64 H 0.274314 0.937435 0.656448 0.788 Uiso 1 1 calc R U . . .
H65 H 0.312290 0.913283 0.687727 0.788 Uiso 1 1 calc R U . . .
H66 H 0.301317 0.964999 0.690408 0.788 Uiso 1 1 calc R U . . .
C56 C 0.3447(19) 0.9856(8) 0.6244(13) 0.63(3) Uani 1 1 d D U . . .
H67 H 0.308476 0.983521 0.612227 0.943 Uiso 1 1 calc R U . . .
H68 H 0.350046 1.014675 0.635691 0.943 Uiso 1 1 calc R U . . .
H69 H 0.369779 0.981588 0.606476 0.943 Uiso 1 1 calc R U . . .
C57 C 0.5394(3) 0.40837(19) 0.57758(16) 0.0484(14) Uani 1 1 d . . . . .
C58 C 0.5018(3) 0.3698(2) 0.57778(16) 0.0558(15) Uani 1 1 d . U . . .
C59 C 0.4895(3) 0.3516(2) 0.61153(18) 0.0687(19) Uani 1 1 d . U . . .
H23 H 0.503957 0.364916 0.633646 0.082 Uiso 1 1 calc R U . . .
C60 C 0.4565(4) 0.3143(3) 0.6126(2) 0.087(2) Uani 1 1 d . U . . .
H24 H 0.448211 0.303367 0.635228 0.104 Uiso 1 1 calc R U . . .
C61 C 0.4358(4) 0.2934(3) 0.5802(2) 0.097(3) Uani 1 1 d . U . . .
C62 C 0.4482(5) 0.3107(3) 0.5462(2) 0.112(3) Uani 1 1 d . U . . .
H25 H 0.434707 0.296647 0.524207 0.134 Uiso 1 1 calc R U . . .
C63 C 0.4805(4) 0.3485(3) 0.5453(2) 0.095(3) Uani 1 1 d . U . . .
H26 H 0.487970 0.359785 0.522590 0.113 Uiso 1 1 calc R U . . .
C64 C 0.4026(4) 0.2520(3) 0.5809(2) 0.119(3) Uani 1 1 d G U . . .
C65 C 0.3989(5) 0.2309(4) 0.61466(19) 0.317(9) Uani 1 1 d G U . . .
H27 H 0.418667 0.241589 0.636114 0.380 Uiso 1 1 calc R U . . .
C66 C 0.3655(6) 0.1936(4) 0.61631(19) 0.279(7) Uani 1 1 d G U . . .
H28 H 0.362991 0.179495 0.638872 0.335 Uiso 1 1 calc R U . . .
C67 C 0.3359(5) 0.1776(3) 0.5842(2) 0.166(4) Uani 1 1 d G U . . .
C68 C 0.3397(4) 0.1988(3) 0.5505(2) 0.192(5) Uani 1 1 d DG U . . .
C69 C 0.3731(4) 0.2360(3) 0.54888(18) 0.191(5) Uani 1 1 d G U . . .
H29 H 0.375589 0.250115 0.526321 0.229 Uiso 1 1 calc R U . . .
C70 C 0.3016(5) 0.1370(4) 0.5856(3) 0.128(3) Uani 1 1 d . U . . .
C71 C 0.2798(6) 0.1144(4) 0.5543(3) 0.148(4) Uani 1 1 d . U . . .
H30 H 0.290615 0.122244 0.531548 0.178 Uiso 1 1 calc R U . . .
C72 C 0.2438(5) 0.0815(4) 0.5557(2) 0.132(4) Uani 1 1 d . U . . .
H31 H 0.228511 0.068684 0.533610 0.159 Uiso 1 1 calc R U . . .
C73 C 0.2285(4) 0.0659(3) 0.58825(19) 0.079(2) Uani 1 1 d . U . . .
C74 C 0.2526(4) 0.0859(3) 0.6198(2) 0.102(3) Uani 1 1 d . U . . .
H32 H 0.245772 0.074825 0.642708 0.122 Uiso 1 1 calc R U . . .
C75 C 0.2870(5) 0.1222(3) 0.6185(2) 0.115(3) Uani 1 1 d . U . . .
H33 H 0.300271 0.136635 0.640354 0.138 Uiso 1 1 calc R U . . .
C76 C 0.1886(3) 0.0297(2) 0.58902(18) 0.0606(17) Uani 1 1 d . . . . .
C77 C 0.2993(8) 0.1994(4) 0.5163(4) 0.52(2) Uani 1 1 d D U . . .
C78 C 0.2925(13) 0.1859(9) 0.4519(5) 0.466(15) Uani 1 1 d D U . . .
H90 H 0.262896 0.206123 0.456384 0.559 Uiso 1 1 calc R U . . .
C79 C 0.2640(12) 0.1452(8) 0.4471(5) 0.486(19) Uani 1 1 d D U . . .
H42 H 0.239231 0.143926 0.465795 0.584 Uiso 1 1 calc R U . . .
H43 H 0.289788 0.121003 0.452454 0.584 Uiso 1 1 calc R U . . .
C80 C 0.2280(10) 0.1335(6) 0.4058(8) 0.52(2) Uani 1 1 d D U . . .
C81 C 0.2764(11) 0.2030(8) 0.3791(7) 0.54(2) Uani 1 1 d D U . . .
C82 C 0.3116(10) 0.2084(8) 0.4215(5) 0.443(17) Uani 1 1 d D U . . .
H44 H 0.348145 0.198043 0.419796 0.532 Uiso 1 1 calc R U . . .
H45 H 0.313871 0.240189 0.427443 0.532 Uiso 1 1 calc R U . . .
C83 C 0.2390(16) 0.2414(11) 0.3776(8) 0.61(3) Uani 1 1 d D U . . .
H70 H 0.259021 0.268890 0.377424 0.916 Uiso 1 1 calc R U . . .
H71 H 0.213995 0.239463 0.355477 0.916 Uiso 1 1 calc R U . . .
H72 H 0.219483 0.240744 0.398882 0.916 Uiso 1 1 calc R U . . .
C84 C 0.3192(14) 0.2022(17) 0.3545(7) 0.64(3) Uani 1 1 d D U . . .
H73 H 0.336739 0.230910 0.355043 0.957 Uiso 1 1 calc R U . . .
H74 H 0.345052 0.179372 0.362680 0.957 Uiso 1 1 calc R U . . .
H75 H 0.303657 0.195663 0.329635 0.957 Uiso 1 1 calc R U . . .
C85 C 0.1730(10) 0.1464(11) 0.4122(10) 0.49(2) Uani 1 1 d D U . . .
H76 H 0.160364 0.126703 0.430260 0.742 Uiso 1 1 calc R U . . .
H77 H 0.173045 0.176807 0.421070 0.742 Uiso 1 1 calc R U . . .
H78 H 0.149552 0.144167 0.389372 0.742 Uiso 1 1 calc R U . . .
C86 C 0.2402(16) 0.0858(9) 0.4001(10) 0.58(3) Uani 1 1 d D U . . .
H79 H 0.225453 0.067957 0.418492 0.876 Uiso 1 1 calc R U . . .
H80 H 0.224508 0.076713 0.375875 0.876 Uiso 1 1 calc R U . . .
H81 H 0.278611 0.081674 0.402144 0.876 Uiso 1 1 calc R U . . .
N1 N 0.6072(2) 0.48331(16) 0.48484(12) 0.0470(12) Uani 1 1 d . . . . .
N2 N 0.6193(2) 0.53460(15) 0.17707(13) 0.0473(12) Uani 1 1 d . . . . .
N3 N 0.6183(3) 0.6259(2) 0.28898(17) 0.088(2) Uani 1 1 d . . . . .
H91 H 0.650523 0.615350 0.292532 0.105 Uiso 1 1 calc R U . . .
N4 N 0.6385(5) 0.7451(4) 0.2277(3) 0.152(4) Uani 1 1 d . . . . .
N5 N 0.3892(7) 0.8277(4) 0.6204(6) 0.436(15) Uani 1 1 d D U . . .
H92 H 0.391539 0.826495 0.597020 0.523 Uiso 1 1 calc R U . . .
N6 N 0.4080(9) 0.9569(10) 0.6689(11) 0.513(18) Uani 1 1 d D U . . .
N7 N 0.3264(11) 0.1909(9) 0.4867(4) 0.455(15) Uani 1 1 d D U . . .
H93 H 0.361027 0.188632 0.488553 0.546 Uiso 1 1 calc R U . . .
O1 O 0.4200(11) 1.0015(8) 0.6739(10) 0.58(2) Uani 1 1 d D U . . .
O2 O 0.5317(2) 0.61558(18) 0.30073(13) 0.0743(14) Uani 1 1 d . . . . .
O3 O 0.6403(5) 0.7828(3) 0.2091(3) 0.200(5) Uani 1 1 d . . . . .
O4 O 0.55374(18) 0.51945(13) 0.54953(10) 0.0550(11) Uani 1 1 d . . . . .
O5 O 0.5660(2) 0.51949(14) 0.61082(11) 0.0680(14) Uani 1 1 d . . . . .
O6 O 0.1686(2) 0.92053(15) 0.60716(12) 0.0683(14) Uani 1 1 d . . . . .
O7 O 0.15995(19) 0.91996(14) 0.54562(12) 0.0631(12) Uani 1 1 d . . . . .
N8 N 0.2489(13) 0.1614(9) 0.3794(8) 0.55(2) Uani 1 1 d D U . . .
O8 O 0.3827(11) 0.7811(7) 0.6691(4) 0.526(19) Uani 1 1 d D U . . .
O9 O 0.54954(19) 0.42328(13) 0.54609(11) 0.0552(11) Uani 1 1 d . . . . .
O10 O 0.5576(2) 0.42457(17) 0.60825(12) 0.0702(13) Uani 1 1 d . . . . .
O11 O 0.1787(2) 0.01469(16) 0.61999(12) 0.0738(15) Uani 1 1 d . . . . .
O12 O 0.1675(2) 0.01385(17) 0.55835(13) 0.0699(13) Uani 1 1 d . . . . .
Zn1 Zn 0.60649(3) 0.47091(2) 0.53974(2) 0.03970(19) Uani 1 1 d . . . . .
Zn2 Zn 0.61850(3) 0.46894(2) 0.62118(2) 0.03880(19) Uani 1 1 d . . . . .
O13 O 0.2505(7) 0.2068(8) 0.5189(7) 0.522(19) Uani 1 1 d D U . . .
O14 O 0.264(2) 0.1341(12) 0.3498(10) 0.74(3) Uani 1 1 d D 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
C1 N1 1.345(7) . ?
C1 C2 1.379(8) . ?
C2 C3 1.391(9) . ?
C3 C4 1.403(8) . ?
C3 C6 1.481(8) . ?
C4 C5 1.376(8) . ?
C5 N1 1.315(7) . ?
C6 C7 1.383(9) . ?
C6 C11 1.389(10) . ?
C7 C8 1.359(9) . ?
C8 C9 1.395(10) . ?
C9 C10 1.411(9) . ?
C9 C14 1.484(8) . ?
C10 C11 1.395(8) . ?
C10 C17 1.501(10) . ?
C12 C13 1.361(9) . ?
C12 N2 1.371(9) . ?
C13 C14 1.376(9) . ?
C14 C15 1.376(9) . ?
C15 C16 1.377(8) . ?
C16 N2 1.312(8) . ?
C17 O2 1.213(9) . ?
C17 N3 1.347(10) . ?
C18 C19 1.451(11) . ?
C18 N3 1.461(11) . ?
C18 C22 1.510(13) . ?
C19 C20 1.497(14) . ?
C20 N4 1.427(14) . ?
C20 C26 1.540(15) . ?
C20 C25 1.63(2) . ?
C21 N4 1.458(16) . ?
C21 C23 1.52(2) . ?
C21 C24 1.57(2) . ?
C21 C22 1.615(17) . ?
C27 O4 1.241(6) . ?
C27 O5 1.245(6) . ?
C27 C28 1.509(7) . ?
C28 C33 1.376(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.393(10) . ?
C31 C32 1.373(9) . ?
C31 C34 1.500(8) . ?
C32 C33 1.390(8) . ?
C34 C39 1.380(11) . ?
C34 C35 1.386(11) . ?
C35 C36 1.423(10) . ?
C36 C37 1.360(11) . ?
C36 C47 1.500(9) . ?
C37 C38 1.369(12) . ?
C37 C40 1.507(8) . ?
C38 C39 1.369(10) . ?
C40 C41 1.377(10) . ?
C40 C45 1.395(10) . ?
C41 C42 1.378(9) . ?
C42 C43 1.399(9) . ?
C43 C44 1.375(8) . ?
C43 C46 1.503(7) . ?
C44 C45 1.385(8) . ?
C46 O6 1.234(7) . ?
C46 O7 1.243(7) . ?
C47 O8 1.251(9) . ?
C47 N5 1.321(16) . ?
C48 C52 1.404(12) . ?
C48 N5 1.412(13) . ?
C48 C49 1.410(12) . ?
C49 C50 1.69(3) . ?
C50 N6 1.418(17) . ?
C50 C53 1.481(7) . ?
C50 C54 1.483(7) . ?
C51 N6 1.425(17) . ?
C51 C56 1.492(7) . ?
C51 C55 1.494(7) . ?
C51 C52 1.70(3) . ?
C57 O10 1.251(7) . ?
C57 O9 1.279(7) . ?
C57 C58 1.483(9) . ?
C58 C63 1.390(9) . ?
C58 C59 1.405(8) . ?
C59 C60 1.385(10) . ?
C60 C61 1.377(11) . ?
C61 C62 1.404(11) . ?
C61 C64 1.486(9) . ?
C62 C63 1.385(11) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.485(10) . ?
C68 C69 1.3900 . ?
C68 C77 1.508(10) . ?
C70 C75 1.362(12) . ?
C70 C71 1.378(13) . ?
C71 C72 1.332(13) . ?
C72 C73 1.365(11) . ?
C73 C74 1.368(11) . ?
C73 C76 1.470(10) . ?
C74 C75 1.381(11) . ?
C76 O11 1.261(7) . ?
C76 O12 1.267(8) . ?
C77 O13 1.251(10) . ?
C77 N7 1.359(17) . ?
C78 C79 1.408(12) . ?
C78 C82 1.418(12) . ?
C78 N7 1.447(15) . ?
C79 C80 1.69(3) . ?
C80 N8 1.414(17) . ?
C80 C85 1.469(13) . ?
C80 C86 1.471(13) . ?
C81 N8 1.415(17) . ?
C81 C84 1.469(13) . ?
C81 C83 1.470(13) . ?
C81 C82 1.69(3) . ?
N1 Zn1 2.030(4) . ?
N2 Zn2 2.031(5) 6_565 ?
N4 O3 1.315(11) . ?
N6 O1 1.37(3) . ?
O4 Zn1 2.012(4) . ?
O5 Zn2 2.002(4) . ?
O6 Zn2 2.011(4) 3_455 ?
O7 Zn1 2.014(4) 3_455 ?
N8 O14 1.43(3) . ?
O9 Zn1 2.038(4) . ?
O10 Zn2 2.026(5) . ?
O11 Zn2 2.031(5) 3_445 ?
O12 Zn1 2.042(5) 3_445 ?
Zn1 Zn2 2.9404(8) . ?

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
N1 C1 C2 121.8(6) . . ?
C1 C2 C3 120.1(6) . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 C6 121.1(5) . . ?
C4 C3 C6 121.5(6) . . ?
C5 C4 C3 118.1(6) . . ?
N1 C5 C4 124.6(6) . . ?
C7 C6 C11 117.7(6) . . ?
C7 C6 C3 120.9(6) . . ?
C11 C6 C3 121.4(6) . . ?
C8 C7 C6 122.7(7) . . ?
C7 C8 C9 120.1(7) . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 C14 119.4(6) . . ?
C10 C9 C14 121.5(6) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 C17 118.0(6) . . ?
C9 C10 C17 123.0(6) . . ?
C6 C11 C10 121.5(6) . . ?
C13 C12 N2 119.2(7) . . ?
C12 C13 C14 123.1(7) . . ?
C13 C14 C15 115.6(5) . . ?
C13 C14 C9 122.2(6) . . ?
C15 C14 C9 121.9(6) . . ?
C14 C15 C16 120.8(6) . . ?
N2 C16 C15 122.1(6) . . ?
O2 C17 N3 124.7(7) . . ?
O2 C17 C10 121.2(7) . . ?
N3 C17 C10 114.2(8) . . ?
C19 C18 N3 112.5(8) . . ?
C19 C18 C22 106.5(8) . . ?
N3 C18 C22 110.1(8) . . ?
C18 C19 C20 117.3(9) . . ?
N4 C20 C19 112.4(11) . . ?
N4 C20 C26 108.9(11) . . ?
C19 C20 C26 112.5(11) . . ?
N4 C20 C25 106.3(12) . . ?
C19 C20 C25 110.3(11) . . ?
C26 C20 C25 106.1(13) . . ?
N4 C21 C23 116.6(15) . . ?
N4 C21 C24 105.3(13) . . ?
C23 C21 C24 111.3(14) . . ?
N4 C21 C22 105.8(11) . . ?
C23 C21 C22 112.0(12) . . ?
C24 C21 C22 104.9(14) . . ?
C18 C22 C21 113.7(10) . . ?
O4 C27 O5 125.7(5) . . ?
O4 C27 C28 116.5(5) . . ?
O5 C27 C28 117.7(5) . . ?
C33 C28 C29 120.3(5) . . ?
C33 C28 C27 120.6(5) . . ?
C29 C28 C27 119.0(5) . . ?
C30 C29 C28 118.8(6) . . ?
C29 C30 C31 120.5(6) . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 C34 120.0(6) . . ?
C30 C31 C34 120.1(6) . . ?
C31 C32 C33 120.0(6) . . ?
C28 C33 C32 120.3(5) . . ?
C39 C34 C35 118.8(7) . . ?
C39 C34 C31 120.8(7) . . ?
C35 C34 C31 120.4(7) . . ?
C34 C35 C36 119.8(8) . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 C47 122.3(7) . . ?
C35 C36 C47 117.1(8) . . ?
C36 C37 C38 119.0(7) . . ?
C36 C37 C40 119.9(7) . . ?
C38 C37 C40 120.6(8) . . ?
C39 C38 C37 122.3(8) . . ?
C38 C39 C34 119.8(8) . . ?
C41 C40 C45 119.3(6) . . ?
C41 C40 C37 120.9(7) . . ?
C45 C40 C37 119.5(7) . . ?
C42 C41 C40 120.2(7) . . ?
C41 C42 C43 120.4(7) . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 C46 120.7(6) . . ?
C42 C43 C46 119.7(5) . . ?
C43 C44 C45 119.7(6) . . ?
C44 C45 C40 120.6(6) . . ?
O6 C46 O7 127.5(5) . . ?
O6 C46 C43 116.6(5) . . ?
O7 C46 C43 115.9(5) . . ?
O8 C47 N5 123.7(16) . . ?
O8 C47 C36 119.8(11) . . ?
N5 C47 C36 116.4(12) . . ?
C52 C48 N5 118.6(9) . . ?
C52 C48 C49 122.1(16) . . ?
N5 C48 C49 118.4(9) . . ?
C48 C49 C50 118.7(11) . . ?
N6 C50 C53 116(3) . . ?
N6 C50 C54 110(3) . . ?
C53 C50 C54 117.5(10) . . ?
N6 C50 C49 106.3(18) . . ?
C53 C50 C49 102.5(15) . . ?
C54 C50 C49 102.2(15) . . ?
N6 C51 C56 104(3) . . ?
N6 C51 C55 127(3) . . ?
C56 C51 C55 115.0(9) . . ?
N6 C51 C52 105.2(18) . . ?
C56 C51 C52 101.2(15) . . ?
C55 C51 C52 101.3(15) . . ?
C48 C52 C51 119.4(10) . . ?
O10 C57 O9 125.0(6) . . ?
O10 C57 C58 117.4(5) . . ?
O9 C57 C58 117.6(5) . . ?
C63 C58 C59 117.7(7) . . ?
C63 C58 C57 121.9(6) . . ?
C59 C58 C57 120.2(6) . . ?
C60 C59 C58 121.4(7) . . ?
C61 C60 C59 120.2(7) . . ?
C60 C61 C62 119.2(8) . . ?
C60 C61 C64 120.9(7) . . ?
C62 C61 C64 119.9(8) . . ?
C63 C62 C61 120.3(8) . . ?
C62 C63 C58 121.1(7) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C61 119.1(6) . . ?
C69 C64 C61 120.8(6) . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 120.3(7) . . ?
C68 C67 C70 119.7(7) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C77 107.6(7) . . ?
C67 C68 C77 128.7(8) . . ?
C68 C69 C64 120.0 . . ?
C75 C70 C71 116.4(9) . . ?
C75 C70 C67 120.4(9) . . ?
C71 C70 C67 123.0(9) . . ?
C72 C71 C70 122.1(9) . . ?
C71 C72 C73 122.5(9) . . ?
C72 C73 C74 116.0(8) . . ?
C72 C73 C76 121.5(7) . . ?
C74 C73 C76 122.5(7) . . ?
C73 C74 C75 121.8(8) . . ?
C70 C75 C74 120.8(9) . . ?
O11 C76 O12 123.3(7) . . ?
O11 C76 C73 118.6(7) . . ?
O12 C76 C73 118.0(6) . . ?
O13 C77 N7 132.0(17) . . ?
O13 C77 C68 120.4(12) . . ?
N7 C77 C68 107.6(13) . . ?
C79 C78 C82 121.3(18) . . ?
C79 C78 N7 115.7(12) . . ?
C82 C78 N7 114.7(12) . . ?
C78 C79 C80 119.7(10) . . ?
N8 C80 C85 112.2(16) . . ?
N8 C80 C86 111.8(16) . . ?
C85 C80 C86 119.1(16) . . ?
N8 C80 C79 106.4(18) . . ?
C85 C80 C79 102.5(14) . . ?
C86 C80 C79 103.1(14) . . ?
N8 C81 C84 112.0(16) . . ?
N8 C81 C83 111.9(16) . . ?
C84 C81 C83 119.6(16) . . ?
N8 C81 C82 106.0(18) . . ?
C84 C81 C82 102.6(14) . . ?
C83 C81 C82 102.8(14) . . ?
C78 C82 C81 118.6(10) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Zn1 122.4(4) . . ?
C1 N1 Zn1 119.7(4) . . ?
C16 N2 C12 119.2(5) . . ?
C16 N2 Zn2 121.7(4) . 6_565 ?
C12 N2 Zn2 118.7(4) . 6_565 ?
C17 N3 C18 122.3(8) . . ?
O3 N4 C20 116.4(10) . . ?
O3 N4 C21 112.6(10) . . ?
C20 N4 C21 124.2(9) . . ?
C47 N5 C48 133(2) . . ?
O1 N6 C50 111.8(17) . . ?
O1 N6 C51 112.1(17) . . ?
C50 N6 C51 136(3) . . ?
C77 N7 C78 115(2) . . ?
C27 O4 Zn1 126.4(4) . . ?
C27 O5 Zn2 128.7(4) . . ?
C46 O6 Zn2 131.9(4) . 3_455 ?
C46 O7 Zn1 121.1(4) . 3_455 ?
C80 N8 C81 137(3) . . ?
C80 N8 O14 108.9(14) . . ?
C81 N8 O14 108.9(14) . . ?
C57 O9 Zn1 123.7(4) . . ?
C57 O10 Zn2 130.1(4) . . ?
C76 O11 Zn2 118.5(5) . 3_445 ?
C76 O12 Zn1 137.9(5) . 3_445 ?
O4 Zn1 O7 163.66(17) . 3_545 ?
O4 Zn1 N1 97.05(17) . . ?
O7 Zn1 N1 99.25(17) 3_545 . ?
O4 Zn1 O9 90.05(18) . . ?
O7 Zn1 O9 85.77(19) 3_545 . ?
N1 Zn1 O9 108.79(19) . . ?
O4 Zn1 O12 88.3(2) . 3 ?
O7 Zn1 O12 88.7(2) 3_545 3 ?
N1 Zn1 O12 97.0(2) . 3 ?
O9 Zn1 O12 154.17(17) . 3 ?
O4 Zn1 Zn2 80.18(11) . . ?
O7 Zn1 Zn2 83.60(12) 3_545 . ?
N1 Zn1 Zn2 168.77(16) . . ?
O9 Zn1 Zn2 82.19(11) . . ?
O12 Zn1 Zn2 72.12(13) 3 . ?
O5 Zn2 O6 154.56(17) . 3_545 ?
O5 Zn2 O10 89.4(2) . . ?
O6 Zn2 O10 86.9(2) 3_545 . ?
O5 Zn2 N2 99.10(18) . 6_566 ?
O6 Zn2 N2 106.32(18) 3_545 6_566 ?
O10 Zn2 N2 96.84(19) . 6_566 ?
O5 Zn2 O11 87.8(2) . 3 ?
O6 Zn2 O11 89.5(2) 3_545 3 ?
O10 Zn2 O11 165.46(18) . 3 ?
N2 Zn2 O11 97.69(19) 6_566 3 ?
O5 Zn2 Zn1 78.86(12) . . ?
O6 Zn2 Zn1 75.75(12) 3_545 . ?
O10 Zn2 Zn1 78.02(12) . . ?
N2 Zn2 Zn1 174.44(15) 6_566 . ?
O11 Zn2 Zn1 87.44(13) 3 . ?

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
N1 C1 C2 C3 -4.9(12) . . . . ?
C1 C2 C3 C4 5.6(12) . . . . ?
C1 C2 C3 C6 -178.9(8) . . . . ?
C2 C3 C4 C5 -2.4(11) . . . . ?
C6 C3 C4 C5 -177.9(7) . . . . ?
C3 C4 C5 N1 -1.8(11) . . . . ?
C2 C3 C6 C7 27.8(13) . . . . ?
C4 C3 C6 C7 -156.9(9) . . . . ?
C2 C3 C6 C11 -154.1(8) . . . . ?
C4 C3 C6 C11 21.2(13) . . . . ?
C11 C6 C7 C8 0.4(15) . . . . ?
C3 C6 C7 C8 178.6(9) . . . . ?
C6 C7 C8 C9 0.7(17) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C7 C8 C9 C14 177.8(9) . . . . ?
C8 C9 C10 C11 -1.4(13) . . . . ?
C14 C9 C10 C11 -179.4(7) . . . . ?
C8 C9 C10 C17 174.5(8) . . . . ?
C14 C9 C10 C17 -3.4(13) . . . . ?
C7 C6 C11 C10 -2.1(13) . . . . ?
C3 C6 C11 C10 179.7(7) . . . . ?
C9 C10 C11 C6 2.7(12) . . . . ?
C17 C10 C11 C6 -173.5(8) . . . . ?
N2 C12 C13 C14 -0.7(14) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C12 C13 C14 C9 173.1(9) . . . . ?
C8 C9 C14 C13 -37.3(13) . . . . ?
C10 C9 C14 C13 140.7(9) . . . . ?
C8 C9 C14 C15 135.2(9) . . . . ?
C10 C9 C14 C15 -46.9(12) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C9 C14 C15 C16 -172.7(7) . . . . ?
C14 C15 C16 N2 -0.1(11) . . . . ?
C11 C10 C17 O2 -65.6(10) . . . . ?
C9 C10 C17 O2 118.4(9) . . . . ?
C11 C10 C17 N3 114.7(8) . . . . ?
C9 C10 C17 N3 -61.3(10) . . . . ?
N3 C18 C19 C20 -176.5(11) . . . . ?
C22 C18 C19 C20 -55.7(15) . . . . ?
C18 C19 C20 N4 43.9(18) . . . . ?
C18 C19 C20 C26 167.3(13) . . . . ?
C18 C19 C20 C25 -74.5(14) . . . . ?
C19 C18 C22 C21 59.3(15) . . . . ?
N3 C18 C22 C21 -178.4(11) . . . . ?
N4 C21 C22 C18 -50.4(17) . . . . ?
C23 C21 C22 C18 77.6(15) . . . . ?
C24 C21 C22 C18 -161.5(13) . . . . ?
O4 C27 C28 C33 -4.2(10) . . . . ?
O5 C27 C28 C33 176.9(7) . . . . ?
O4 C27 C28 C29 172.7(7) . . . . ?
O5 C27 C28 C29 -6.2(10) . . . . ?
C33 C28 C29 C30 -4.9(13) . . . . ?
C27 C28 C29 C30 178.2(8) . . . . ?
C28 C29 C30 C31 4.9(15) . . . . ?
C29 C30 C31 C32 -3.2(16) . . . . ?
C29 C30 C31 C34 177.6(10) . . . . ?
C30 C31 C32 C33 1.3(14) . . . . ?
C34 C31 C32 C33 -179.5(8) . . . . ?
C29 C28 C33 C32 3.1(12) . . . . ?
C27 C28 C33 C32 179.9(7) . . . . ?
C31 C32 C33 C28 -1.2(12) . . . . ?
C32 C31 C34 C39 38.8(15) . . . . ?
C30 C31 C34 C39 -142.0(11) . . . . ?
C32 C31 C34 C35 -143.4(11) . . . . ?
C30 C31 C34 C35 35.9(16) . . . . ?
C39 C34 C35 C36 -5.6(19) . . . . ?
C31 C34 C35 C36 176.4(11) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 C47 -168.7(12) . . . . ?
C35 C36 C37 C38 5.0(19) . . . . ?
C47 C36 C37 C38 174.2(12) . . . . ?
C35 C36 C37 C40 177.6(11) . . . . ?
C47 C36 C37 C40 -13.2(18) . . . . ?
C36 C37 C38 C39 -6.7(19) . . . . ?
C40 C37 C38 C39 -179.3(11) . . . . ?
C37 C38 C39 C34 2.0(19) . . . . ?
C35 C34 C39 C38 4.2(18) . . . . ?
C31 C34 C39 C38 -177.9(10) . . . . ?
C36 C37 C40 C41 -34.1(18) . . . . ?
C38 C37 C40 C41 138.4(13) . . . . ?
C36 C37 C40 C45 140.3(12) . . . . ?
C38 C37 C40 C45 -47.3(17) . . . . ?
C45 C40 C41 C42 3.7(19) . . . . ?
C37 C40 C41 C42 178.1(11) . . . . ?
C40 C41 C42 C43 -1.7(19) . . . . ?
C41 C42 C43 C44 -1.6(16) . . . . ?
C41 C42 C43 C46 179.6(10) . . . . ?
C42 C43 C44 C45 2.8(14) . . . . ?
C46 C43 C44 C45 -178.3(8) . . . . ?
C43 C44 C45 C40 -0.8(15) . . . . ?
C41 C40 C45 C44 -2.4(17) . . . . ?
C37 C40 C45 C44 -176.9(10) . . . . ?
C44 C43 C46 O6 -172.8(8) . . . . ?
C42 C43 C46 O6 6.1(11) . . . . ?
C44 C43 C46 O7 6.0(11) . . . . ?
C42 C43 C46 O7 -175.2(8) . . . . ?
C37 C36 C47 O8 127.7(15) . . . . ?
C35 C36 C47 O8 -62.9(12) . . . . ?
C37 C36 C47 N5 -52.4(15) . . . . ?
C35 C36 C47 N5 117.1(12) . . . . ?
C52 C48 C49 C50 28(5) . . . . ?
N5 C48 C49 C50 -163(2) . . . . ?
C48 C49 C50 N6 -24(3) . . . . ?
C48 C49 C50 C53 98(3) . . . . ?
C48 C49 C50 C54 -140(3) . . . . ?
N5 C48 C52 C51 163(2) . . . . ?
C49 C48 C52 C51 -28(5) . . . . ?
N6 C51 C52 C48 25(3) . . . . ?
C56 C51 C52 C48 133(3) . . . . ?
C55 C51 C52 C48 -108(3) . . . . ?
O10 C57 C58 C63 -178.1(7) . . . . ?
O9 C57 C58 C63 3.7(10) . . . . ?
O10 C57 C58 C59 -2.5(9) . . . . ?
O9 C57 C58 C59 179.3(6) . . . . ?
C63 C58 C59 C60 -1.3(12) . . . . ?
C57 C58 C59 C60 -177.1(7) . . . . ?
C58 C59 C60 C61 1.6(14) . . . . ?
C59 C60 C61 C62 -0.7(16) . . . . ?
C59 C60 C61 C64 176.8(9) . . . . ?
C60 C61 C62 C63 -0.6(18) . . . . ?
C64 C61 C62 C63 -178.0(10) . . . . ?
C61 C62 C63 C58 0.9(17) . . . . ?
C59 C58 C63 C62 0.1(14) . . . . ?
C57 C58 C63 C62 175.8(9) . . . . ?
C60 C61 C64 C65 -8.9(14) . . . . ?
C62 C61 C64 C65 168.5(10) . . . . ?
C60 C61 C64 C69 167.1(9) . . . . ?
C62 C61 C64 C69 -15.5(15) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C61 C64 C65 C66 176.1(10) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 178.1(12) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C70 C67 C68 C69 -178.1(12) . . . . ?
C66 C67 C68 C77 -155.4(12) . . . . ?
C70 C67 C68 C77 26.5(15) . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C77 C68 C69 C64 160.1(11) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C61 C64 C69 C68 -176.1(10) . . . . ?
C66 C67 C70 C75 17.6(17) . . . . ?
C68 C67 C70 C75 -164.3(11) . . . . ?
C66 C67 C70 C71 -166.9(12) . . . . ?
C68 C67 C70 C71 11.2(19) . . . . ?
C75 C70 C71 C72 4(2) . . . . ?
C67 C70 C71 C72 -171.5(14) . . . . ?
C70 C71 C72 C73 -4(2) . . . . ?
C71 C72 C73 C74 -0.4(19) . . . . ?
C71 C72 C73 C76 179.9(12) . . . . ?
C72 C73 C74 C75 5.3(16) . . . . ?
C76 C73 C74 C75 -175.0(9) . . . . ?
C71 C70 C75 C74 1(2) . . . . ?
C67 C70 C75 C74 176.5(12) . . . . ?
C73 C74 C75 C70 -5.5(19) . . . . ?
C72 C73 C76 O11 175.3(9) . . . . ?
C74 C73 C76 O11 -4.4(13) . . . . ?
C72 C73 C76 O12 -1.8(13) . . . . ?
C74 C73 C76 O12 178.5(9) . . . . ?
C69 C68 C77 O13 -111.5(11) . . . . ?
C67 C68 C77 O13 46.2(14) . . . . ?
C69 C68 C77 N7 68.5(11) . . . . ?
C67 C68 C77 N7 -133.8(14) . . . . ?
C82 C78 C79 C80 -27(5) . . . . ?
N7 C78 C79 C80 -174(2) . . . . ?
C78 C79 C80 N8 20(3) . . . . ?
C78 C79 C80 C85 -98(3) . . . . ?
C78 C79 C80 C86 138(3) . . . . ?
C79 C78 C82 C81 31(4) . . . . ?
N7 C78 C82 C81 177(2) . . . . ?
N8 C81 C82 C78 -26(3) . . . . ?
C84 C81 C82 C78 -144(3) . . . . ?
C83 C81 C82 C78 91(3) . . . . ?
C4 C5 N1 C1 2.7(11) . . . . ?
C4 C5 N1 Zn1 -178.8(6) . . . . ?
C2 C1 N1 C5 0.7(11) . . . . ?
C2 C1 N1 Zn1 -177.8(6) . . . . ?
C15 C16 N2 C12 -0.5(10) . . . . ?
C15 C16 N2 Zn2 173.2(5) . . . 6_565 ?
C13 C12 N2 C16 0.9(12) . . . . ?
C13 C12 N2 Zn2 -173.0(7) . . . 6_565 ?
O2 C17 N3 C18 -7.0(11) . . . . ?
C10 C17 N3 C18 172.7(6) . . . . ?
C19 C18 N3 C17 -108.7(10) . . . . ?
C22 C18 N3 C17 132.6(9) . . . . ?
C19 C20 N4 O3 174.0(12) . . . . ?
C26 C20 N4 O3 48.7(19) . . . . ?
C25 C20 N4 O3 -65.3(14) . . . . ?
C19 C20 N4 C21 -37(2) . . . . ?
C26 C20 N4 C21 -162.4(15) . . . . ?
C25 C20 N4 C21 83.6(17) . . . . ?
C23 C21 N4 O3 64.5(16) . . . . ?
C24 C21 N4 O3 -59.4(18) . . . . ?
C22 C21 N4 O3 -170.2(12) . . . . ?
C23 C21 N4 C20 -85.4(18) . . . . ?
C24 C21 N4 C20 150.7(16) . . . . ?
C22 C21 N4 C20 40(2) . . . . ?
O8 C47 N5 C48 -10.8(13) . . . . ?
C36 C47 N5 C48 169.2(12) . . . . ?
C52 C48 N5 C47 -108(3) . . . . ?
C49 C48 N5 C47 83(4) . . . . ?
C53 C50 N6 O1 99(4) . . . . ?
C54 C50 N6 O1 -38(4) . . . . ?
C49 C50 N6 O1 -148(3) . . . . ?
C53 C50 N6 C51 -81(6) . . . . ?
C54 C50 N6 C51 142(4) . . . . ?
C49 C50 N6 C51 32(6) . . . . ?
C56 C51 N6 O1 42(4) . . . . ?
C55 C51 N6 O1 -95(4) . . . . ?
C52 C51 N6 O1 148(3) . . . . ?
C56 C51 N6 C50 -139(5) . . . . ?
C55 C51 N6 C50 85(6) . . . . ?
C52 C51 N6 C50 -33(6) . . . . ?
O13 C77 N7 C78 -5.7(15) . . . . ?
C68 C77 N7 C78 174.3(15) . . . . ?
C79 C78 N7 C77 -75(4) . . . . ?
C82 C78 N7 C77 136(3) . . . . ?
O5 C27 O4 Zn1 -5.0(10) . . . . ?
C28 C27 O4 Zn1 176.2(4) . . . . ?
O4 C27 O5 Zn2 0.8(11) . . . . ?
C28 C27 O5 Zn2 179.6(5) . . . . ?
O7 C46 O6 Zn2 5.4(11) . . . 3_455 ?
C43 C46 O6 Zn2 -176.0(5) . . . 3_455 ?
O6 C46 O7 Zn1 -3.4(10) . . . 3_455 ?
C43 C46 O7 Zn1 178.0(5) . . . 3_455 ?
C85 C80 N8 C81 86(5) . . . . ?
C86 C80 N8 C81 -137(3) . . . . ?
C79 C80 N8 C81 -25(4) . . . . ?
C85 C80 N8 O14 -123(3) . . . . ?
C86 C80 N8 O14 14(4) . . . . ?
C79 C80 N8 O14 126(3) . . . . ?
C84 C81 N8 C80 139(3) . . . . ?
C83 C81 N8 C80 -83(5) . . . . ?
C82 C81 N8 C80 28(4) . . . . ?
C84 C81 N8 O14 -12(4) . . . . ?
C83 C81 N8 O14 126(3) . . . . ?
C82 C81 N8 O14 -123(3) . . . . ?
O10 C57 O9 Zn1 9.4(8) . . . . ?
C58 C57 O9 Zn1 -172.5(4) . . . . ?
O9 C57 O10 Zn2 -13.9(9) . . . . ?
C58 C57 O10 Zn2 168.1(4) . . . . ?
O12 C76 O11 Zn2 -8.9(9) . . . 3_445 ?
C73 C76 O11 Zn2 174.2(5) . . . 3_445 ?
O11 C76 O12 Zn1 11.9(12) . . . 3_445 ?
C73 C76 O12 Zn1 -171.2(6) . . . 3_445 ?

_refine_diff_density_max         1.893
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.097




