# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_R-2-1
_database_code_depnum_ccdc_archive 'CCDC 2195380'
loop_
_audit_author_name
_audit_author_address
'Klaus Wurst'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H86 Cl3 N9 O18 Zn2'
_chemical_formula_weight         1794.74

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0621(6)
_cell_length_b                   13.6834(7)
_cell_length_c                   15.7489(8)
_cell_angle_alpha                77.7324(8)
_cell_angle_beta                 71.3068(14)
_cell_angle_gamma                68.6923(13)
_cell_volume                     2091.27(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      25.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   'TWINABS V. 2012/1)'


_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            34921
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         25.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.866
_reflns_number_total             34921
_reflns_number_gt                32708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.717
_reflns_Friedel_fraction_full    0.733

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex III'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin. Hydrogen at N9 could befound and was
 refined isotropically with bond restraint (d = 89 pm).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.2902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.006(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         34921
_refine_ls_number_parameters     1091
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.26973(5) 0.26275(4) 0.22766(3) 0.02056(15) Uani 1 1 d . . . . .
O1 O 1.4578(4) 0.2425(3) 0.2225(3) 0.0260(8) Uani 1 1 d . . . . .
O2 O 1.3974(4) 0.3162(3) 0.3497(3) 0.0301(9) Uani 1 1 d . . . . .
O3 O 1.6650(4) 0.2575(3) 0.3464(3) 0.0358(10) Uani 1 1 d . . . . .
N1 N 1.0478(5) 0.3134(4) 0.2489(3) 0.0249(11) Uani 1 1 d . . . . .
N2 N 1.2575(5) 0.2115(3) 0.1161(3) 0.0210(9) Uani 1 1 d . . . . .
N3 N 1.2106(5) 0.4293(4) 0.2159(3) 0.0277(11) Uani 1 1 d . . . . .
N4 N 1.2136(5) 0.1699(3) 0.3455(3) 0.0242(10) Uani 1 1 d . . . . .
C1 C 1.0278(6) 0.3307(4) 0.1595(4) 0.0273(12) Uani 1 1 d . . . . .
H1A H 1.0272 0.4031 0.1323 0.033 Uiso 1 1 calc R U . . .
H1B H 0.9392 0.3248 0.1644 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1372(6) 0.2519(4) 0.0986(4) 0.0231(12) Uani 1 1 d . . . . .
C3 C 1.1119(7) 0.2261(4) 0.0271(4) 0.0317(13) Uani 1 1 d . . . . .
H3 H 1.0246 0.2538 0.0175 0.038 Uiso 1 1 calc R U . . .
C4 C 1.2174(7) 0.1585(5) -0.0301(4) 0.0362(16) Uani 1 1 d . . . . .
H4 H 1.2038 0.1409 -0.0808 0.043 Uiso 1 1 calc R U . . .
C5 C 1.3426(7) 0.1169(4) -0.0130(4) 0.0311(14) Uani 1 1 d . . . . .
H5 H 1.4158 0.0713 -0.0522 0.037 Uiso 1 1 calc R U . . .
C6 C 1.3603(6) 0.1423(4) 0.0619(4) 0.0223(12) Uani 1 1 d . . . . .
C7 C 1.4889(6) 0.0948(4) 0.0877(3) 0.0203(11) Uani 1 1 d . . . . .
C8 C 1.6016(6) 0.1256(4) 0.0389(4) 0.0241(12) Uani 1 1 d . . . . .
C9 C 1.6033(7) 0.2005(4) -0.0400(4) 0.0324(14) Uani 1 1 d . . . . .
H9 H 1.5245 0.2308 -0.0609 0.039 Uiso 1 1 calc R U . . .
C10 C 1.7129(7) 0.2291(5) -0.0854(4) 0.0382(15) Uani 1 1 d . . . . .
H10 H 1.7108 0.2779 -0.1382 0.046 Uiso 1 1 calc R U . . .
C11 C 1.8321(7) 0.1871(5) -0.0556(4) 0.0370(15) Uani 1 1 d . . . . .
H11 H 1.9087 0.2085 -0.0877 0.044 Uiso 1 1 calc R U . . .
C12 C 1.8357(6) 0.1166(4) 0.0187(4) 0.0324(14) Uani 1 1 d . . . . .
H12 H 1.9152 0.0889 0.0388 0.039 Uiso 1 1 calc R U . . .
C13 C 1.7220(6) 0.0831(4) 0.0673(4) 0.0257(12) Uani 1 1 d . . . . .
C14 C 1.7266(6) 0.0083(4) 0.1437(4) 0.0277(12) Uani 1 1 d . . . . .
H14 H 1.8058 -0.0187 0.1641 0.033 Uiso 1 1 calc R U . . .
C15 C 1.6179(6) -0.0269(4) 0.1898(4) 0.0240(12) Uani 1 1 d . . . . .
C16 C 1.6275(7) -0.1099(4) 0.2634(4) 0.0319(14) Uani 1 1 d . . . . .
H16 H 1.7083 -0.1395 0.2820 0.038 Uiso 1 1 calc R U . . .
C17 C 1.5219(7) -0.1458(5) 0.3060(4) 0.0362(15) Uani 1 1 d . . . . .
H17 H 1.5300 -0.2014 0.3537 0.043 Uiso 1 1 calc R U . . .
C18 C 1.4005(7) -0.1025(5) 0.2810(4) 0.0310(14) Uani 1 1 d . . . . .
H18 H 1.3273 -0.1283 0.3123 0.037 Uiso 1 1 calc R U . . .
C19 C 1.3873(6) -0.0232(4) 0.2117(4) 0.0261(13) Uani 1 1 d . . . . .
H19 H 1.3046 0.0054 0.1955 0.031 Uiso 1 1 calc R U . . .
C20 C 1.4956(6) 0.0170(4) 0.1634(4) 0.0220(11) Uani 1 1 d . . . . .
C21 C 0.9898(6) 0.4121(4) 0.2927(4) 0.0301(13) Uani 1 1 d . . . . .
H21A H 0.9747 0.3947 0.3588 0.036 Uiso 1 1 calc R U . . .
H21B H 0.9019 0.4533 0.2802 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0827(7) 0.4763(4) 0.2582(4) 0.0290(13) Uani 1 1 d . . . . .
C23 C 1.0372(8) 0.5832(5) 0.2732(5) 0.0444(18) Uani 1 1 d . . . . .
H23 H 0.9465 0.6156 0.3049 0.053 Uiso 1 1 calc R U . . .
C24 C 1.1255(11) 0.6397(5) 0.2415(5) 0.054(2) Uani 1 1 d . . . . .
H24 H 1.0962 0.7120 0.2506 0.065 Uiso 1 1 calc R U . . .
C25 C 1.2571(10) 0.5912(5) 0.1965(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 1.3191 0.6298 0.1739 0.062 Uiso 1 1 calc R U . . .
C26 C 1.2978(8) 0.4851(5) 0.1848(5) 0.0397(15) Uani 1 1 d . . . . .
H26 H 1.3887 0.4511 0.1543 0.048 Uiso 1 1 calc R U . . .
C27 C 1.0008(6) 0.2279(5) 0.3069(4) 0.0305(13) Uani 1 1 d . . . . .
H27A H 1.0068 0.1762 0.2690 0.037 Uiso 1 1 calc R U . . .
H27B H 0.9052 0.2573 0.3403 0.037 Uiso 1 1 calc R U . . .
C28 C 1.0846(6) 0.1725(4) 0.3735(4) 0.0258(12) Uani 1 1 d . . . . .
C29 C 1.0328(7) 0.1228(5) 0.4563(4) 0.0395(15) Uani 1 1 d . . . . .
H29 H 0.9408 0.1262 0.4750 0.047 Uiso 1 1 calc R U . . .
C30 C 1.1167(8) 0.0683(5) 0.5111(5) 0.0447(17) Uani 1 1 d . . . . .
H30 H 1.0829 0.0343 0.5684 0.054 Uiso 1 1 calc R U . . .
C31 C 1.2517(8) 0.0634(5) 0.4818(5) 0.0398(17) Uani 1 1 d . . . . .
H31 H 1.3117 0.0257 0.5181 0.048 Uiso 1 1 calc R U . . .
C32 C 1.2949(7) 0.1151(4) 0.3989(4) 0.0302(13) Uani 1 1 d . . . . .
H32 H 1.3868 0.1119 0.3783 0.036 Uiso 1 1 calc R U . . .
C33 C 1.4822(6) 0.2755(4) 0.2834(4) 0.0233(12) Uani 1 1 d . . . . .
C34 C 1.6315(6) 0.2644(4) 0.2662(4) 0.0258(12) Uani 1 1 d . . . . .
H34 H 1.6889 0.1994 0.2357 0.031 Uiso 1 1 calc R U . . .
C35 C 1.6566(6) 0.3603(4) 0.2039(4) 0.0275(13) Uani 1 1 d . . . . .
C36 C 1.6572(7) 0.4458(4) 0.2363(5) 0.0333(15) Uani 1 1 d . . . . .
H36 H 1.6448 0.4453 0.2989 0.040 Uiso 1 1 calc R U . . .
C37 C 1.6762(9) 0.5335(5) 0.1758(5) 0.0487(19) Uani 1 1 d . . . . .
H37 H 1.6743 0.5936 0.1980 0.058 Uiso 1 1 calc R U . . .
C38 C 1.6977(10) 0.5340(6) 0.0849(6) 0.054(2) Uani 1 1 d . . . . .
H38 H 1.7119 0.5935 0.0444 0.065 Uiso 1 1 calc R U . . .
C39 C 1.6985(9) 0.4472(5) 0.0529(5) 0.0486(19) Uani 1 1 d . . . . .
H39 H 1.7144 0.4466 -0.0099 0.058 Uiso 1 1 calc R U . . .
C40 C 1.6764(7) 0.3616(5) 0.1119(4) 0.0352(14) Uani 1 1 d . . . . .
H40 H 1.6746 0.3030 0.0897 0.042 Uiso 1 1 calc R U . . .
C41 C 1.6776(8) 0.1557(5) 0.3960(5) 0.0473(17) Uani 1 1 d . . . . .
H41A H 1.7408 0.1014 0.3569 0.071 Uiso 1 1 calc R U . . .
H41B H 1.5893 0.1449 0.4174 0.071 Uiso 1 1 calc R U . . .
H41C H 1.7112 0.1508 0.4477 0.071 Uiso 1 1 calc R U . . .
Zn2 Zn -0.21008(5) 0.70156(4) 0.76608(4) 0.02070(15) Uani 1 1 d . . . . .
O4 O -0.0487(4) 0.7215(3) 0.7763(3) 0.0276(9) Uani 1 1 d . . . . .
O5 O 0.0743(4) 0.6392(3) 0.6529(3) 0.0321(10) Uani 1 1 d . . . . .
O6 O 0.2929(4) 0.6909(3) 0.6545(3) 0.0345(10) Uani 1 1 d . . . . .
N5 N -0.3697(5) 0.6537(3) 0.7461(3) 0.0213(10) Uani 1 1 d . . . . .
N6 N -0.3697(4) 0.7530(3) 0.8793(3) 0.0203(9) Uani 1 1 d . . . . .
N7 N -0.1346(5) 0.5333(4) 0.7787(4) 0.0287(12) Uani 1 1 d . . . . .
N8 N -0.2392(5) 0.7903(4) 0.6456(3) 0.0269(11) Uani 1 1 d . . . . .
C42 C -0.4553(6) 0.6346(4) 0.8371(4) 0.0270(12) Uani 1 1 d . . . . .
H42A H -0.4147 0.5620 0.8635 0.032 Uiso 1 1 calc R U . . .
H42B H -0.5452 0.6405 0.8330 0.032 Uiso 1 1 calc R U . . .
C43 C -0.4705(6) 0.7129(4) 0.8976(4) 0.0232(12) Uani 1 1 d . . . . .
C44 C -0.5817(6) 0.7379(4) 0.9707(4) 0.0298(13) Uani 1 1 d . . . . .
H44 H -0.6527 0.7097 0.9814 0.036 Uiso 1 1 calc R U . . .
C45 C -0.5881(7) 0.8044(5) 1.0280(4) 0.0372(16) Uani 1 1 d . . . . .
H45 H -0.6625 0.8217 1.0794 0.045 Uiso 1 1 calc R U . . .
C46 C -0.4846(6) 0.8446(4) 1.0086(4) 0.0318(14) Uani 1 1 d . . . . .
H46 H -0.4868 0.8894 1.0479 0.038 Uiso 1 1 calc R U . . .
C47 C -0.3773(6) 0.8217(4) 0.9333(4) 0.0246(12) Uani 1 1 d . . . . .
C48 C -0.2695(6) 0.8713(4) 0.9060(4) 0.0227(12) Uani 1 1 d . . . . .
C49 C -0.1742(6) 0.8445(4) 0.9562(4) 0.0251(12) Uani 1 1 d . . . . .
C50 C -0.1787(7) 0.7723(4) 1.0368(4) 0.0321(15) Uani 1 1 d . . . . .
H50 H -0.2461 0.7388 1.0573 0.038 Uiso 1 1 calc R U . . .
C51 C -0.0873(7) 0.7516(5) 1.0841(4) 0.0388(16) Uani 1 1 d . . . . .
H51 H -0.0931 0.7050 1.1383 0.047 Uiso 1 1 calc R U . . .
C52 C 0.0166(7) 0.7983(5) 1.0540(5) 0.0374(15) Uani 1 1 d . . . . .
H52 H 0.0800 0.7824 1.0878 0.045 Uiso 1 1 calc R U . . .
C53 C 0.0255(6) 0.8644(5) 0.9783(5) 0.0345(14) Uani 1 1 d . . . . .
H53 H 0.0957 0.8950 0.9588 0.041 Uiso 1 1 calc R U . . .
C54 C -0.0688(6) 0.8901(4) 0.9261(4) 0.0268(12) Uani 1 1 d . . . . .
C55 C -0.0616(6) 0.9605(4) 0.8490(4) 0.0304(13) Uani 1 1 d . . . . .
H55 H 0.0117 0.9878 0.8277 0.036 Uiso 1 1 calc R U . . .
C56 C -0.1589(6) 0.9926(4) 0.8015(4) 0.0273(12) Uani 1 1 d . . . . .
C57 C -0.1566(7) 1.0718(5) 0.7264(4) 0.0351(14) Uani 1 1 d . . . . .
H57 H -0.0859 1.1019 0.7071 0.042 Uiso 1 1 calc R U . . .
C58 C -0.2545(7) 1.1053(5) 0.6818(5) 0.0417(16) Uani 1 1 d . . . . .
H58 H -0.2519 1.1580 0.6316 0.050 Uiso 1 1 calc R U . . .
C59 C -0.3597(8) 1.0604(5) 0.7112(5) 0.0394(16) Uani 1 1 d . . . . .
H59 H -0.4285 1.0845 0.6807 0.047 Uiso 1 1 calc R U . . .
C60 C -0.3652(7) 0.9842(5) 0.7815(4) 0.0290(14) Uani 1 1 d . . . . .
H60 H -0.4363 0.9547 0.7985 0.035 Uiso 1 1 calc R U . . .
C61 C -0.2658(6) 0.9474(4) 0.8305(4) 0.0240(12) Uani 1 1 d . . . . .
C62 C -0.3006(6) 0.5574(4) 0.7002(4) 0.0311(14) Uani 1 1 d . . . . .
H62A H -0.2679 0.5767 0.6347 0.037 Uiso 1 1 calc R U . . .
H62B H -0.3647 0.5188 0.7092 0.037 Uiso 1 1 calc R U . . .
C63 C -0.1832(6) 0.4872(4) 0.7368(4) 0.0289(13) Uani 1 1 d . . . . .
C64 C -0.1237(7) 0.3827(5) 0.7211(4) 0.0389(16) Uani 1 1 d . . . . .
H64 H -0.1601 0.3515 0.6910 0.047 Uiso 1 1 calc R U . . .
C65 C -0.0107(8) 0.3247(5) 0.7497(5) 0.048(2) Uani 1 1 d . . . . .
H65 H 0.0330 0.2530 0.7381 0.058 Uiso 1 1 calc R U . . .
C66 C 0.0394(8) 0.3702(5) 0.7951(5) 0.0458(18) Uani 1 1 d . . . . .
H66 H 0.1157 0.3305 0.8171 0.055 Uiso 1 1 calc R U . . .
C67 C -0.0250(6) 0.4749(5) 0.8075(5) 0.0371(15) Uani 1 1 d . . . . .
H67 H 0.0095 0.5075 0.8378 0.044 Uiso 1 1 calc R U . . .
C68 C -0.4419(6) 0.7419(5) 0.6903(4) 0.0281(13) Uani 1 1 d . . . . .
H68A H -0.5110 0.7957 0.7290 0.034 Uiso 1 1 calc R U . . .
H68B H -0.4880 0.7159 0.6596 0.034 Uiso 1 1 calc R U . . .
C69 C -0.3432(6) 0.7903(4) 0.6211(4) 0.0255(12) Uani 1 1 d . . . . .
C70 C -0.3626(7) 0.8367(5) 0.5367(4) 0.0374(15) Uani 1 1 d . . . . .
H70 H -0.4375 0.8362 0.5198 0.045 Uiso 1 1 calc R U . . .
C71 C -0.2710(8) 0.8832(5) 0.4779(4) 0.0433(17) Uani 1 1 d . . . . .
H71 H -0.2816 0.9144 0.4197 0.052 Uiso 1 1 calc R U . . .
C72 C -0.1649(8) 0.8843(5) 0.5040(5) 0.0412(17) Uani 1 1 d . . . . .
H72 H -0.1013 0.9167 0.4649 0.049 Uiso 1 1 calc R U . . .
C73 C -0.1528(7) 0.8370(5) 0.5890(4) 0.0354(14) Uani 1 1 d . . . . .
H73 H -0.0797 0.8379 0.6077 0.042 Uiso 1 1 calc R U . . .
C74 C 0.0618(6) 0.6834(4) 0.7168(4) 0.0243(12) Uani 1 1 d . . . . .
C75 C 0.1850(6) 0.6955(4) 0.7337(4) 0.0249(12) Uani 1 1 d . . . . .
H75 H 0.1582 0.7639 0.7587 0.030 Uiso 1 1 calc R U . . .
C76 C 0.2324(6) 0.6051(4) 0.8019(4) 0.0255(12) Uani 1 1 d . . . . .
C77 C 0.1678(7) 0.6119(5) 0.8932(4) 0.0345(14) Uani 1 1 d . . . . .
H77 H 0.0961 0.6739 0.9118 0.041 Uiso 1 1 calc R U . . .
C78 C 0.2067(8) 0.5296(6) 0.9568(5) 0.0472(18) Uani 1 1 d . . . . .
H78 H 0.1609 0.5348 1.0189 0.057 Uiso 1 1 calc R U . . .
C79 C 0.3122(9) 0.4396(6) 0.9305(6) 0.055(2) Uani 1 1 d . . . . .
H79 H 0.3408 0.3836 0.9743 0.066 Uiso 1 1 calc R U . . .
C80 C 0.3755(9) 0.4319(5) 0.8399(6) 0.051(2) Uani 1 1 d . . . . .
H80 H 0.4463 0.3694 0.8215 0.061 Uiso 1 1 calc R U . . .
C81 C 0.3370(7) 0.5142(5) 0.7755(4) 0.0357(15) Uani 1 1 d . . . . .
H81 H 0.3822 0.5083 0.7135 0.043 Uiso 1 1 calc R U . . .
C82 C 0.2663(8) 0.7827(5) 0.5916(5) 0.0491(18) Uani 1 1 d . . . . .
H82A H 0.3431 0.7753 0.5379 0.074 Uiso 1 1 calc R U . . .
H82B H 0.2522 0.8449 0.6194 0.074 Uiso 1 1 calc R U . . .
H82C H 0.1853 0.7907 0.5743 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 1.03878(16) -0.05327(11) 0.24789(10) 0.0332(3) Uani 1 1 d . . . . .
O7 O 1.0028(9) 0.0406(5) 0.1892(4) 0.090(2) Uani 1 1 d . . . . .
O8 O 1.0605(5) -0.0275(3) 0.3244(3) 0.0423(11) Uani 1 1 d . . . . .
O9 O 0.9350(5) -0.1011(4) 0.2760(3) 0.0421(11) Uani 1 1 d . . . . .
O10 O 1.1606(6) -0.1286(5) 0.2040(5) 0.079(2) Uani 1 1 d . . . . .
Cl2 Cl -0.71324(15) 1.04594(12) 0.72876(11) 0.0366(3) Uani 1 1 d . . . . .
O11 O -0.7059(8) 0.9747(5) 0.8092(4) 0.083(2) Uani 1 1 d . . . . .
O12 O -0.6000(5) 1.0028(5) 0.6576(4) 0.0627(16) Uani 1 1 d . . . . .
O13 O -0.8344(5) 1.0668(4) 0.7040(4) 0.0557(14) Uani 1 1 d . . . . .
O14 O -0.7089(6) 1.1435(4) 0.7458(4) 0.0663(16) Uani 1 1 d . . . . .
Cl3 Cl 0.69926(18) 0.55381(15) 0.46135(13) 0.0522(5) Uani 1 1 d . . . . .
O15 O 0.7184(9) 0.4485(6) 0.4736(7) 0.127(4) Uani 1 1 d . . . . .
O16 O 0.6930(8) 0.5916(6) 0.3705(4) 0.099(3) Uani 1 1 d . . . . .
O17 O 0.8102(6) 0.5701(6) 0.4739(4) 0.085(2) Uani 1 1 d . . . . .
O18 O 0.5777(6) 0.6076(6) 0.5223(5) 0.092(3) Uani 1 1 d . . . . .
N9 N 1.3011(6) 0.4378(4) 0.4961(4) 0.0437(15) Uani 1 1 d D . . . .
H9N H 1.346(6) 0.394(4) 0.453(4) 0.032(17) Uiso 1 1 d D . . . .
C83 C 1.3494(12) 0.5279(8) 0.4842(7) 0.074(3) Uani 1 1 d . . . . .
H83A H 1.4462 0.5011 0.4822 0.089 Uiso 1 1 calc R U . . .
H83B H 1.3006 0.5681 0.5372 0.089 Uiso 1 1 calc R U . . .
C84 C 1.3312(13) 0.6012(8) 0.4004(7) 0.081(3) Uani 1 1 d . . . . .
H84A H 1.3611 0.5599 0.3493 0.122 Uiso 1 1 calc R U . . .
H84B H 1.3847 0.6485 0.3882 0.122 Uiso 1 1 calc R U . . .
H84C H 1.2359 0.6429 0.4088 0.122 Uiso 1 1 calc R U . . .
C85 C 1.1550(9) 0.4662(9) 0.5037(8) 0.083(3) Uani 1 1 d . . . . .
H85A H 1.1035 0.4982 0.5607 0.099 Uiso 1 1 calc R U . . .
H85B H 1.1336 0.5210 0.4536 0.099 Uiso 1 1 calc R U . . .
C86 C 1.1073(8) 0.3804(8) 0.5021(6) 0.063(2) Uani 1 1 d . . . . .
H86A H 1.1602 0.3452 0.4476 0.095 Uiso 1 1 calc R U . . .
H86B H 1.0121 0.4090 0.5022 0.095 Uiso 1 1 calc R U . . .
H86C H 1.1173 0.3294 0.5555 0.095 Uiso 1 1 calc R U . . .
C88 C 1.4683(10) 0.3268(7) 0.5844(7) 0.073(3) Uani 1 1 d . . . . .
H88A H 1.4979 0.3869 0.5823 0.110 Uiso 1 1 calc R U . . .
H88B H 1.5227 0.2887 0.5316 0.110 Uiso 1 1 calc R U . . .
H88C H 1.4791 0.2793 0.6395 0.110 Uiso 1 1 calc R U . . .
C87 C 1.3251(13) 0.3654(10) 0.5841(9) 0.093(4) Uani 1 1 d . . . . .
H87A H 1.2708 0.4054 0.6367 0.112 Uiso 1 1 calc R U . . .
H87B H 1.2940 0.3043 0.5905 0.112 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.974(4) . ?
Zn1 N4 2.068(5) . ?
Zn1 N2 2.083(4) . ?
Zn1 N3 2.115(5) . ?
Zn1 N1 2.227(5) . ?
O1 C33 1.278(7) . ?
O2 C33 1.232(7) . ?
O3 C34 1.402(7) . ?
O3 C41 1.427(8) . ?
N1 C1 1.451(7) . ?
N1 C27 1.469(8) . ?
N1 C21 1.481(6) . ?
N2 C2 1.337(7) . ?
N2 C6 1.362(6) . ?
N3 C22 1.333(8) . ?
N3 C26 1.351(9) . ?
N4 C28 1.341(8) . ?
N4 C32 1.343(8) . ?
C1 C2 1.514(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(8) . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.482(8) . ?
C7 C8 1.396(8) . ?
C7 C20 1.421(7) . ?
C8 C13 1.422(8) . ?
C8 C9 1.433(8) . ?
C9 C10 1.344(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.349(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.425(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(8) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C20 1.424(8) . ?
C15 C16 1.440(8) . ?
C16 C17 1.354(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.489(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.409(8) . ?
C23 C24 1.369(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.520(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.385(9) . ?
C29 C30 1.379(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.540(8) . ?
C34 C35 1.520(9) . ?
C34 H34 1.0000 . ?
C35 C36 1.375(8) . ?
C35 C40 1.390(9) . ?
C36 C37 1.401(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Zn2 O4 1.960(4) . ?
Zn2 N8 2.074(5) . ?
Zn2 N6 2.099(4) . ?
Zn2 N7 2.133(5) . ?
Zn2 N5 2.220(5) . ?
O4 C74 1.286(7) . ?
O5 C74 1.227(7) . ?
O6 C75 1.418(7) . ?
O6 C82 1.427(8) . ?
N5 C62 1.469(6) . ?
N5 C68 1.471(7) . ?
N5 C42 1.474(7) . ?
N6 C43 1.342(7) . ?
N6 C47 1.361(7) . ?
N7 C63 1.332(8) . ?
N7 C67 1.345(9) . ?
N8 C69 1.326(8) . ?
N8 C73 1.332(8) . ?
C42 C43 1.511(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.381(8) . ?
C44 C45 1.382(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.485(8) . ?
C48 C61 1.405(8) . ?
C48 C49 1.413(8) . ?
C49 C54 1.422(9) . ?
C49 C50 1.433(8) . ?
C50 C51 1.357(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.417(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.335(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.432(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C55 C56 1.393(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.425(9) . ?
C56 C61 1.434(8) . ?
C57 C58 1.366(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.414(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.353(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.426(9) . ?
C60 H60 0.9500 . ?
C62 C63 1.510(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.379(8) . ?
C64 C65 1.372(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.373(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.509(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.394(8) . ?
C70 C71 1.381(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.368(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(9) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.539(8) . ?
C75 C76 1.510(8) . ?
C75 H75 1.0000 . ?
C76 C81 1.387(8) . ?
C76 C77 1.391(9) . ?
C77 C78 1.379(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.383(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.386(10) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
Cl1 O7 1.422(6) . ?
Cl1 O9 1.428(5) . ?
Cl1 O10 1.433(5) . ?
Cl1 O8 1.435(4) . ?
Cl2 O12 1.420(5) . ?
Cl2 O13 1.428(6) . ?
Cl2 O11 1.430(6) . ?
Cl2 O14 1.437(5) . ?
Cl3 O15 1.359(8) . ?
Cl3 O17 1.403(7) . ?
Cl3 O18 1.424(6) . ?
Cl3 O16 1.429(7) . ?
N9 C83 1.469(11) . ?
N9 C85 1.489(11) . ?
N9 C87 1.560(14) . ?
N9 H9N 0.90(4) . ?
C83 C84 1.500(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.460(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 C87 1.478(16) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N4 101.62(19) . . ?
O1 Zn1 N2 111.61(16) . . ?
N4 Zn1 N2 111.78(17) . . ?
O1 Zn1 N3 94.43(19) . . ?
N4 Zn1 N3 124.07(18) . . ?
N2 Zn1 N3 110.95(18) . . ?
O1 Zn1 N1 168.21(15) . . ?
N4 Zn1 N1 78.77(19) . . ?
N2 Zn1 N1 78.70(17) . . ?
N3 Zn1 N1 76.03(19) . . ?
C33 O1 Zn1 119.5(4) . . ?
C34 O3 C41 111.6(5) . . ?
C1 N1 C27 113.0(4) . . ?
C1 N1 C21 112.0(4) . . ?
C27 N1 C21 111.9(4) . . ?
C1 N1 Zn1 105.5(3) . . ?
C27 N1 Zn1 107.1(3) . . ?
C21 N1 Zn1 106.9(3) . . ?
C2 N2 C6 119.5(4) . . ?
C2 N2 Zn1 115.1(3) . . ?
C6 N2 Zn1 125.4(4) . . ?
C22 N3 C26 120.0(5) . . ?
C22 N3 Zn1 114.8(4) . . ?
C26 N3 Zn1 123.9(4) . . ?
C28 N4 C32 118.5(5) . . ?
C28 N4 Zn1 117.2(4) . . ?
C32 N4 Zn1 124.0(4) . . ?
N1 C1 C2 111.8(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C3 122.6(5) . . ?
N2 C2 C1 117.2(5) . . ?
C3 C2 C1 120.2(5) . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 120.6(5) . . ?
N2 C6 C7 117.2(4) . . ?
C5 C6 C7 122.2(5) . . ?
C8 C7 C20 120.4(5) . . ?
C8 C7 C6 121.0(5) . . ?
C20 C7 C6 118.6(5) . . ?
C7 C8 C13 120.2(5) . . ?
C7 C8 C9 123.3(5) . . ?
C13 C8 C9 116.5(5) . . ?
C10 C9 C8 122.0(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C8 119.0(5) . . ?
C14 C13 C12 121.0(6) . . ?
C8 C13 C12 120.0(5) . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C20 120.1(5) . . ?
C14 C15 C16 120.8(5) . . ?
C20 C15 C16 119.0(5) . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C7 C20 C15 118.9(5) . . ?
C7 C20 C19 123.0(5) . . ?
C15 C20 C19 118.1(5) . . ?
N1 C21 C22 110.3(5) . . ?
N1 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N3 C22 C23 120.9(6) . . ?
N3 C22 C21 118.5(5) . . ?
C23 C22 C21 120.6(6) . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.1(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N3 C26 C25 121.2(7) . . ?
N3 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N1 C27 C28 111.1(5) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N4 C28 C29 122.0(6) . . ?
N4 C28 C27 116.0(5) . . ?
C29 C28 C27 121.9(6) . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 117.8(7) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
N4 C32 C31 123.2(7) . . ?
N4 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O2 C33 O1 125.5(5) . . ?
O2 C33 C34 120.5(5) . . ?
O1 C33 C34 113.9(5) . . ?
O3 C34 C35 109.9(4) . . ?
O3 C34 C33 112.0(5) . . ?
C35 C34 C33 107.7(5) . . ?
O3 C34 H34 109.1 . . ?
C35 C34 H34 109.1 . . ?
C33 C34 H34 109.1 . . ?
C36 C35 C40 119.8(6) . . ?
C36 C35 C34 121.7(5) . . ?
C40 C35 C34 118.5(5) . . ?
C35 C36 C37 119.1(6) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.4(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 Zn2 N8 103.7(2) . . ?
O4 Zn2 N6 108.95(17) . . ?
N8 Zn2 N6 113.78(17) . . ?
O4 Zn2 N7 95.83(19) . . ?
N8 Zn2 N7 122.11(19) . . ?
N6 Zn2 N7 109.93(18) . . ?
O4 Zn2 N5 170.45(15) . . ?
N8 Zn2 N5 78.00(19) . . ?
N6 Zn2 N5 78.39(17) . . ?
N7 Zn2 N5 75.61(19) . . ?
C74 O4 Zn2 116.6(4) . . ?
C75 O6 C82 112.6(5) . . ?
C62 N5 C68 112.2(4) . . ?
C62 N5 C42 112.4(4) . . ?
C68 N5 C42 112.9(4) . . ?
C62 N5 Zn2 106.4(3) . . ?
C68 N5 Zn2 106.6(3) . . ?
C42 N5 Zn2 105.7(3) . . ?
C43 N6 C47 119.4(4) . . ?
C43 N6 Zn2 115.2(3) . . ?
C47 N6 Zn2 125.4(4) . . ?
C63 N7 C67 118.4(5) . . ?
C63 N7 Zn2 115.3(4) . . ?
C67 N7 Zn2 124.6(4) . . ?
C69 N8 C73 119.3(5) . . ?
C69 N8 Zn2 116.7(4) . . ?
C73 N8 Zn2 123.7(4) . . ?
N5 C42 C43 111.0(4) . . ?
N5 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
N5 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N6 C43 C44 122.0(5) . . ?
N6 C43 C42 117.2(4) . . ?
C44 C43 C42 120.7(5) . . ?
C43 C44 C45 119.1(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 118.2(5) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
N6 C47 C46 119.5(6) . . ?
N6 C47 C48 117.5(5) . . ?
C46 C47 C48 122.9(5) . . ?
C61 C48 C49 120.5(5) . . ?
C61 C48 C47 118.7(5) . . ?
C49 C48 C47 120.8(5) . . ?
C48 C49 C54 119.4(5) . . ?
C48 C49 C50 122.6(6) . . ?
C54 C49 C50 118.0(6) . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121.2(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 120.1(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.2(6) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C49 119.6(6) . . ?
C55 C54 C53 121.3(6) . . ?
C49 C54 C53 119.0(6) . . ?
C54 C55 C56 121.8(6) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C57 121.3(6) . . ?
C55 C56 C61 119.3(5) . . ?
C57 C56 C61 119.3(6) . . ?
C58 C57 C56 121.1(6) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 119.1(6) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 121.9(7) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 121.0(6) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C48 C61 C60 123.3(6) . . ?
C48 C61 C56 119.0(5) . . ?
C60 C61 C56 117.6(5) . . ?
N5 C62 C63 110.6(5) . . ?
N5 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
N5 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
N7 C63 C64 122.2(6) . . ?
N7 C63 C62 116.5(5) . . ?
C64 C63 C62 121.1(6) . . ?
C65 C64 C63 118.7(7) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 120.1(6) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 117.7(7) . . ?
C67 C66 H66 121.2 . . ?
C65 C66 H66 121.2 . . ?
N7 C67 C66 123.0(7) . . ?
N7 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
N5 C68 C69 109.5(5) . . ?
N5 C68 H68A 109.8 . . ?
C69 C68 H68A 109.8 . . ?
N5 C68 H68B 109.8 . . ?
C69 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
N8 C69 C70 121.4(6) . . ?
N8 C69 C68 116.7(5) . . ?
C70 C69 C68 121.8(6) . . ?
C71 C70 C69 118.8(6) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C72 C71 C70 119.7(6) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 118.1(7) . . ?
C71 C72 H72 120.9 . . ?
C73 C72 H72 120.9 . . ?
N8 C73 C72 122.8(6) . . ?
N8 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
O5 C74 O4 126.0(6) . . ?
O5 C74 C75 120.8(5) . . ?
O4 C74 C75 113.1(5) . . ?
O6 C75 C76 108.2(4) . . ?
O6 C75 C74 112.5(5) . . ?
C76 C75 C74 107.5(4) . . ?
O6 C75 H75 109.5 . . ?
C76 C75 H75 109.5 . . ?
C74 C75 H75 109.5 . . ?
C81 C76 C77 119.0(6) . . ?
C81 C76 C75 121.5(5) . . ?
C77 C76 C75 119.4(5) . . ?
C78 C77 C76 120.7(5) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C79 120.1(6) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 119.3(7) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C79 C80 C81 120.9(6) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C76 119.9(6) . . ?
C80 C81 H81 120.1 . . ?
C76 C81 H81 120.1 . . ?
O6 C82 H82A 109.5 . . ?
O6 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O6 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O7 Cl1 O9 110.2(4) . . ?
O7 Cl1 O10 111.4(5) . . ?
O9 Cl1 O10 107.8(3) . . ?
O7 Cl1 O8 108.8(3) . . ?
O9 Cl1 O8 110.6(3) . . ?
O10 Cl1 O8 108.1(4) . . ?
O12 Cl2 O13 109.8(3) . . ?
O12 Cl2 O11 108.7(4) . . ?
O13 Cl2 O11 112.9(4) . . ?
O12 Cl2 O14 109.8(4) . . ?
O13 Cl2 O14 108.5(3) . . ?
O11 Cl2 O14 107.1(4) . . ?
O15 Cl3 O17 108.7(6) . . ?
O15 Cl3 O18 110.6(5) . . ?
O17 Cl3 O18 110.8(3) . . ?
O15 Cl3 O16 108.0(6) . . ?
O17 Cl3 O16 108.6(5) . . ?
O18 Cl3 O16 109.9(4) . . ?
C83 N9 C85 114.9(7) . . ?
C83 N9 C87 110.1(7) . . ?
C85 N9 C87 106.2(8) . . ?
C83 N9 H9N 114(4) . . ?
C85 N9 H9N 107(5) . . ?
C87 N9 H9N 103(4) . . ?
N9 C83 C84 113.5(8) . . ?
N9 C83 H83A 108.9 . . ?
C84 C83 H83A 108.9 . . ?
N9 C83 H83B 108.9 . . ?
C84 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N9 116.5(8) . . ?
C86 C85 H85A 108.2 . . ?
N9 C85 H85A 108.2 . . ?
C86 C85 H85B 108.2 . . ?
N9 C85 H85B 108.2 . . ?
H85A C85 H85B 107.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C88 C87 N9 112.3(9) . . ?
C88 C87 H87A 109.1 . . ?
N9 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
N9 C87 H87B 109.1 . . ?
H87A C87 H87B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N1 C1 C2 -80.6(6) . . . . ?
C21 N1 C1 C2 152.0(5) . . . . ?
Zn1 N1 C1 C2 36.1(5) . . . . ?
C6 N2 C2 C3 0.2(8) . . . . ?
Zn1 N2 C2 C3 -179.9(4) . . . . ?
C6 N2 C2 C1 -178.4(5) . . . . ?
Zn1 N2 C2 C1 1.5(6) . . . . ?
N1 C1 C2 N2 -27.5(7) . . . . ?
N1 C1 C2 C3 153.9(5) . . . . ?
N2 C2 C3 C4 -2.4(9) . . . . ?
C1 C2 C3 C4 176.1(6) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C2 N2 C6 C5 2.6(8) . . . . ?
Zn1 N2 C6 C5 -177.3(4) . . . . ?
C2 N2 C6 C7 -176.3(5) . . . . ?
Zn1 N2 C6 C7 3.8(7) . . . . ?
C4 C5 C6 N2 -3.1(9) . . . . ?
C4 C5 C6 C7 175.7(6) . . . . ?
N2 C6 C7 C8 -107.2(6) . . . . ?
C5 C6 C7 C8 73.9(7) . . . . ?
N2 C6 C7 C20 72.8(6) . . . . ?
C5 C6 C7 C20 -106.1(6) . . . . ?
C20 C7 C8 C13 -3.2(7) . . . . ?
C6 C7 C8 C13 176.8(4) . . . . ?
C20 C7 C8 C9 177.5(5) . . . . ?
C6 C7 C8 C9 -2.5(7) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C13 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C7 C8 C13 C14 1.4(7) . . . . ?
C9 C8 C13 C14 -179.2(4) . . . . ?
C7 C8 C13 C12 -178.5(4) . . . . ?
C9 C8 C13 C12 0.9(7) . . . . ?
C11 C12 C13 C14 178.8(5) . . . . ?
C11 C12 C13 C8 -1.2(8) . . . . ?
C8 C13 C14 C15 2.0(7) . . . . ?
C12 C13 C14 C15 -178.1(5) . . . . ?
C13 C14 C15 C20 -3.6(7) . . . . ?
C13 C14 C15 C16 174.8(5) . . . . ?
C14 C15 C16 C17 -177.9(5) . . . . ?
C20 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C8 C7 C20 C15 1.6(7) . . . . ?
C6 C7 C20 C15 -178.4(4) . . . . ?
C8 C7 C20 C19 -175.2(5) . . . . ?
C6 C7 C20 C19 4.8(7) . . . . ?
C14 C15 C20 C7 1.8(7) . . . . ?
C16 C15 C20 C7 -176.6(4) . . . . ?
C14 C15 C20 C19 178.7(5) . . . . ?
C16 C15 C20 C19 0.3(7) . . . . ?
C18 C19 C20 C7 176.2(5) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C1 N1 C21 C22 -79.9(6) . . . . ?
C27 N1 C21 C22 152.0(5) . . . . ?
Zn1 N1 C21 C22 35.1(5) . . . . ?
C26 N3 C22 C23 -1.5(9) . . . . ?
Zn1 N3 C22 C23 165.9(5) . . . . ?
C26 N3 C22 C21 -179.2(6) . . . . ?
Zn1 N3 C22 C21 -11.7(7) . . . . ?
N1 C21 C22 N3 -17.4(8) . . . . ?
N1 C21 C22 C23 165.0(5) . . . . ?
N3 C22 C23 C24 1.7(10) . . . . ?
C21 C22 C23 C24 179.2(6) . . . . ?
C22 C23 C24 C25 -0.6(11) . . . . ?
C23 C24 C25 C26 -0.5(11) . . . . ?
C22 N3 C26 C25 0.4(10) . . . . ?
Zn1 N3 C26 C25 -165.8(5) . . . . ?
C24 C25 C26 N3 0.6(11) . . . . ?
C1 N1 C27 C28 149.0(4) . . . . ?
C21 N1 C27 C28 -83.6(6) . . . . ?
Zn1 N1 C27 C28 33.3(5) . . . . ?
C32 N4 C28 C29 1.7(7) . . . . ?
Zn1 N4 C28 C29 -172.7(4) . . . . ?
C32 N4 C28 C27 -175.1(4) . . . . ?
Zn1 N4 C28 C27 10.5(6) . . . . ?
N1 C27 C28 N4 -30.8(6) . . . . ?
N1 C27 C28 C29 152.5(5) . . . . ?
N4 C28 C29 C30 -0.6(8) . . . . ?
C27 C28 C29 C30 175.9(5) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C28 N4 C32 C31 -1.6(8) . . . . ?
Zn1 N4 C32 C31 172.4(4) . . . . ?
C30 C31 C32 N4 0.3(9) . . . . ?
Zn1 O1 C33 O2 3.4(8) . . . . ?
Zn1 O1 C33 C34 -174.4(3) . . . . ?
C41 O3 C34 C35 -164.4(5) . . . . ?
C41 O3 C34 C33 76.0(6) . . . . ?
O2 C33 C34 O3 27.4(7) . . . . ?
O1 C33 C34 O3 -154.7(5) . . . . ?
O2 C33 C34 C35 -93.5(6) . . . . ?
O1 C33 C34 C35 84.4(5) . . . . ?
O3 C34 C35 C36 -24.1(8) . . . . ?
C33 C34 C35 C36 98.1(6) . . . . ?
O3 C34 C35 C40 157.4(5) . . . . ?
C33 C34 C35 C40 -80.4(6) . . . . ?
C40 C35 C36 C37 0.7(10) . . . . ?
C34 C35 C36 C37 -177.8(6) . . . . ?
C35 C36 C37 C38 -1.7(12) . . . . ?
C36 C37 C38 C39 1.0(13) . . . . ?
C37 C38 C39 C40 0.8(13) . . . . ?
C38 C39 C40 C35 -1.8(12) . . . . ?
C36 C35 C40 C39 1.0(10) . . . . ?
C34 C35 C40 C39 179.5(6) . . . . ?
C62 N5 C42 C43 152.8(5) . . . . ?
C68 N5 C42 C43 -79.1(6) . . . . ?
Zn2 N5 C42 C43 37.1(5) . . . . ?
C47 N6 C43 C44 -1.0(8) . . . . ?
Zn2 N6 C43 C44 179.0(4) . . . . ?
C47 N6 C43 C42 -178.3(5) . . . . ?
Zn2 N6 C43 C42 1.7(6) . . . . ?
N5 C42 C43 N6 -28.0(7) . . . . ?
N5 C42 C43 C44 154.7(5) . . . . ?
N6 C43 C44 C45 -1.5(9) . . . . ?
C42 C43 C44 C45 175.8(6) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C44 C45 C46 C47 1.2(10) . . . . ?
C43 N6 C47 C46 3.5(8) . . . . ?
Zn2 N6 C47 C46 -176.5(4) . . . . ?
C43 N6 C47 C48 -174.8(5) . . . . ?
Zn2 N6 C47 C48 5.2(7) . . . . ?
C45 C46 C47 N6 -3.7(9) . . . . ?
C45 C46 C47 C48 174.5(6) . . . . ?
N6 C47 C48 C61 71.1(6) . . . . ?
C46 C47 C48 C61 -107.2(6) . . . . ?
N6 C47 C48 C49 -110.4(6) . . . . ?
C46 C47 C48 C49 71.3(7) . . . . ?
C61 C48 C49 C54 -4.2(7) . . . . ?
C47 C48 C49 C54 177.4(4) . . . . ?
C61 C48 C49 C50 176.1(5) . . . . ?
C47 C48 C49 C50 -2.4(7) . . . . ?
C48 C49 C50 C51 -178.0(5) . . . . ?
C54 C49 C50 C51 2.3(8) . . . . ?
C49 C50 C51 C52 -1.7(9) . . . . ?
C50 C51 C52 C53 0.4(9) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C48 C49 C54 C55 0.6(7) . . . . ?
C50 C49 C54 C55 -179.7(5) . . . . ?
C48 C49 C54 C53 178.6(5) . . . . ?
C50 C49 C54 C53 -1.6(7) . . . . ?
C52 C53 C54 C55 178.4(5) . . . . ?
C52 C53 C54 C49 0.4(8) . . . . ?
C49 C54 C55 C56 3.2(8) . . . . ?
C53 C54 C55 C56 -174.8(5) . . . . ?
C54 C55 C56 C57 174.7(5) . . . . ?
C54 C55 C56 C61 -3.3(8) . . . . ?
C55 C56 C57 C58 -178.0(6) . . . . ?
C61 C56 C57 C58 -0.1(8) . . . . ?
C56 C57 C58 C59 0.3(9) . . . . ?
C57 C58 C59 C60 -1.0(10) . . . . ?
C58 C59 C60 C61 1.5(10) . . . . ?
C49 C48 C61 C60 -174.7(5) . . . . ?
C47 C48 C61 C60 3.8(7) . . . . ?
C49 C48 C61 C56 4.1(7) . . . . ?
C47 C48 C61 C56 -177.5(4) . . . . ?
C59 C60 C61 C48 177.6(5) . . . . ?
C59 C60 C61 C56 -1.2(8) . . . . ?
C55 C56 C61 C48 -0.4(7) . . . . ?
C57 C56 C61 C48 -178.3(5) . . . . ?
C55 C56 C61 C60 178.5(5) . . . . ?
C57 C56 C61 C60 0.5(7) . . . . ?
C68 N5 C62 C63 155.1(5) . . . . ?
C42 N5 C62 C63 -76.5(6) . . . . ?
Zn2 N5 C62 C63 38.8(5) . . . . ?
C67 N7 C63 C64 -1.0(9) . . . . ?
Zn2 N7 C63 C64 165.0(5) . . . . ?
C67 N7 C63 C62 -176.1(6) . . . . ?
Zn2 N7 C63 C62 -10.1(7) . . . . ?
N5 C62 C63 N7 -20.9(7) . . . . ?
N5 C62 C63 C64 164.0(5) . . . . ?
N7 C63 C64 C65 0.1(9) . . . . ?
C62 C63 C64 C65 174.9(6) . . . . ?
C63 C64 C65 C66 1.5(10) . . . . ?
C64 C65 C66 C67 -2.1(10) . . . . ?
C63 N7 C67 C66 0.4(10) . . . . ?
Zn2 N7 C67 C66 -164.1(5) . . . . ?
C65 C66 C67 N7 1.1(10) . . . . ?
C62 N5 C68 C69 -78.9(6) . . . . ?
C42 N5 C68 C69 152.9(4) . . . . ?
Zn2 N5 C68 C69 37.2(5) . . . . ?
C73 N8 C69 C70 1.2(8) . . . . ?
Zn2 N8 C69 C70 -172.2(4) . . . . ?
C73 N8 C69 C68 -176.5(5) . . . . ?
Zn2 N8 C69 C68 10.2(6) . . . . ?
N5 C68 C69 N8 -33.4(6) . . . . ?
N5 C68 C69 C70 149.0(5) . . . . ?
N8 C69 C70 C71 0.0(8) . . . . ?
C68 C69 C70 C71 177.5(5) . . . . ?
C69 C70 C71 C72 -0.9(9) . . . . ?
C70 C71 C72 C73 0.7(10) . . . . ?
C69 N8 C73 C72 -1.4(9) . . . . ?
Zn2 N8 C73 C72 171.5(5) . . . . ?
C71 C72 C73 N8 0.4(10) . . . . ?
Zn2 O4 C74 O5 2.6(8) . . . . ?
Zn2 O4 C74 C75 -175.9(3) . . . . ?
C82 O6 C75 C76 -170.1(5) . . . . ?
C82 O6 C75 C74 71.4(6) . . . . ?
O5 C74 C75 O6 23.4(7) . . . . ?
O4 C74 C75 O6 -158.0(5) . . . . ?
O5 C74 C75 C76 -95.6(6) . . . . ?
O4 C74 C75 C76 83.0(5) . . . . ?
O6 C75 C76 C81 -24.7(7) . . . . ?
C74 C75 C76 C81 97.0(6) . . . . ?
O6 C75 C76 C77 156.9(5) . . . . ?
C74 C75 C76 C77 -81.4(6) . . . . ?
C81 C76 C77 C78 -0.1(10) . . . . ?
C75 C76 C77 C78 178.4(6) . . . . ?
C76 C77 C78 C79 0.9(12) . . . . ?
C77 C78 C79 C80 -1.7(13) . . . . ?
C78 C79 C80 C81 1.7(14) . . . . ?
C79 C80 C81 C76 -0.9(13) . . . . ?
C77 C76 C81 C80 0.0(10) . . . . ?
C75 C76 C81 C80 -178.4(7) . . . . ?
C85 N9 C83 C84 -60.7(11) . . . . ?
C87 N9 C83 C84 179.5(9) . . . . ?
C83 N9 C85 C86 171.2(8) . . . . ?
C87 N9 C85 C86 -66.8(11) . . . . ?
C83 N9 C87 C88 -57.5(10) . . . . ?
C85 N9 C87 C88 177.5(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21B O16 0.99 2.61 3.340(8) 130.8 .
C27 H27A O7 0.99 2.47 3.457(8) 173.4 .
C27 H27A O8 0.99 2.64 3.280(7) 122.3 .
C27 H27B O3 0.99 2.63 3.447(8) 140.3 1_455
C31 H31 O12 0.95 2.60 3.463(9) 151.8 1_745
C62 H62A Cl3 0.99 2.96 3.773(6) 140.0 1_455
C62 H62A O17 0.99 2.41 3.365(9) 162.3 1_455
C68 H68B O6 0.99 2.60 3.482(8) 148.9 1_455
C68 H68B O18 0.99 2.64 3.439(8) 137.8 1_455
C72 H72 O8 0.95 2.53 3.449(9) 161.5 1_465
N9 H9N O2 0.90(4) 1.95(4) 2.826(7) 164(6) .
C83 H83B O5 0.99 2.57 3.436(11) 146.4 1_655
C85 H85A O5 0.99 2.52 3.377(10) 144.2 1_655
C86 H86A O2 0.98 2.52 3.278(8) 134.5 .
C86 H86B O17 0.98 2.59 3.461(12) 148.6 .

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.054




