# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_radi143d
_database_code_depnum_ccdc_archive 'CCDC 1995462'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;Department of Chemistry, University of Michigan, Ann Arbor, Michigan
United States of America
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_radi143d            
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        8.2 Ratio 
RESPONSE: .The trimesic acids are rigidly bonded through the carboxylate
 groups. The diethyltoluamide solvent molecules while coordinated to Zn
 atoms have considerable conformational flexibility. 
;
# 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         'C54 H57 N5 O21 Zn4'
_chemical_formula_sum            'C54 H57 N5 O21 Zn4'
_chemical_formula_weight         1373.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.4452(3)
_cell_length_b                   18.9661(3)
_cell_length_c                   19.6218(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6120.06(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15631
_cell_measurement_theta_min      3.2350
_cell_measurement_theta_max      75.3320

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.438
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.73a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22423
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         75.889
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.866
_reflns_number_total             10466
_reflns_number_gt                9807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.640
_reflns_Friedel_fraction_max     0.707
_reflns_Friedel_fraction_full    0.774

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

_computing_data_collection       'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 THe DEET solvent molecules shiw considerable disorder.  They were refined as
 partial occupancy sites at a 50/50 relative occupancy.  Restraints were 
 utilized (SAME/SADI/SIMU/DELU/RIGU) as neccessary to maintain chemically
 sensible geometries and displacements
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+3.9880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3643 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.022(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10466
_refine_ls_number_parameters     970
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90559(3) 0.14995(4) 0.57095(3) 0.03519(15) Uani 1 1 d . . . . .
Zn2 Zn 0.52113(3) 0.34617(4) 0.57120(4) 0.03685(16) Uani 1 1 d . . . . .
Zn3 Zn 0.77825(4) 0.65707(4) 0.59318(4) 0.03959(16) Uani 1 1 d . . . . .
Zn4 Zn 0.17757(4) 0.68099(4) 0.36790(5) 0.0508(2) Uani 1 1 d D . . . .
O1 O 0.8529(2) 0.2111(2) 0.5052(2) 0.0469(9) Uani 1 1 d . . . . .
O2 O 0.9197(2) 0.1986(2) 0.4062(2) 0.0457(9) Uani 1 1 d . . . . .
O3 O 0.5763(2) 0.2979(2) 0.4978(2) 0.0496(10) Uani 1 1 d . . . . .
O4 O 0.5196(2) 0.3363(2) 0.4014(2) 0.0450(9) Uani 1 1 d . . . . .
O5 O 0.8017(3) 0.2638(4) 0.1949(2) 0.0802(18) Uani 1 1 d . . . . .
O6 O 0.6995(2) 0.3398(3) 0.1910(2) 0.0580(11) Uani 1 1 d . . . . .
O7 O 0.5088(3) 0.4421(2) 0.5403(3) 0.0562(11) Uani 1 1 d . . . . .
O8 O 0.3998(2) 0.4441(2) 0.4726(2) 0.0442(9) Uani 1 1 d . . . . .
O9 O 0.6662(2) 0.6492(2) 0.5673(3) 0.0554(10) Uani 1 1 d . . . . .
O10 O 0.6048(3) 0.7549(2) 0.5753(3) 0.0554(11) Uani 1 1 d . . . . .
O11 O 0.2737(3) 0.6754(2) 0.4273(3) 0.0712(15) Uani 1 1 d . . . . .
O12 O 0.3425(3) 0.7739(2) 0.4540(3) 0.0635(14) Uani 1 1 d . . . . .
O13 O 0.8564(5) 0.2338(4) 0.6545(4) 0.102(2) Uani 1 1 d . . . . .
O14 O 0.8364(3) 0.1244(4) 0.6503(3) 0.0714(14) Uani 1 1 d . . . . .
O15 O 0.7791(3) 0.1841(6) 0.7300(3) 0.138(4) Uani 1 1 d . . . . .
O16 O 0.5870(2) 0.3623(2) 0.6508(2) 0.0486(10) Uani 1 1 d . . . . .
O17 O 0.8110(3) 0.5632(2) 0.5589(3) 0.0562(11) Uani 1 1 d . . . . .
O18 O 0.2273(10) 0.5985(7) 0.3106(9) 0.090(6) Uani 0.5 1 d D . P A 1
O18A O 0.2234(9) 0.6286(8) 0.2830(7) 0.074(4) Uani 0.5 1 d D . P A 2
O19 O 0.1131(3) 0.5957(2) 0.4120(4) 0.0778(18) Uani 1 1 d . . . . .
O20 O -0.0074(3) 0.5609(3) 0.3839(5) 0.115(3) Uani 1 1 d . . . . .
O21 O 0.0555(3) 0.6450(4) 0.3256(4) 0.0823(18) Uani 1 1 d . . . . .
C1 C 0.8602(3) 0.2178(3) 0.4420(3) 0.0393(11) Uani 1 1 d . . . . .
C2 C 0.7919(3) 0.2504(3) 0.4039(3) 0.0378(11) Uani 1 1 d . . . . .
C3 C 0.7196(3) 0.2678(3) 0.4362(3) 0.0400(11) Uani 1 1 d . . . . .
H3 H 0.713463 0.259546 0.483636 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6558(3) 0.2975(3) 0.3990(3) 0.0394(11) Uani 1 1 d . . . . .
C5 C 0.6648(3) 0.3107(3) 0.3304(3) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.621970 0.332470 0.305674 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7366(3) 0.2923(3) 0.2971(3) 0.0414(12) Uani 1 1 d . . . . .
C7 C 0.7993(3) 0.2619(3) 0.3339(3) 0.0405(12) Uani 1 1 d . . . . .
H7 H 0.848011 0.248706 0.311209 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5777(3) 0.3126(3) 0.4357(3) 0.0425(12) Uani 1 1 d . . . . .
C9 C 0.7461(3) 0.2990(4) 0.2221(3) 0.0519(15) Uani 1 1 d . . . . .
C10 C 0.4535(3) 0.4734(3) 0.5078(3) 0.0413(12) Uani 1 1 d . . . . .
C11 C 0.4553(3) 0.5517(3) 0.5113(3) 0.0435(12) Uani 1 1 d . . . . .
C12 C 0.5237(3) 0.5840(3) 0.5369(3) 0.0453(13) Uani 1 1 d . . . . .
H12 H 0.566980 0.556141 0.554361 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5300(3) 0.6571(3) 0.5375(3) 0.0474(13) Uani 1 1 d . . . . .
C14 C 0.4665(3) 0.6974(3) 0.5124(4) 0.0520(15) Uani 1 1 d . . . . .
H14 H 0.470008 0.747380 0.513193 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3972(3) 0.6645(3) 0.4860(4) 0.0514(14) Uani 1 1 d . . . . .
C16 C 0.3919(3) 0.5914(3) 0.4846(3) 0.0437(13) Uani 1 1 d . . . . .
H16 H 0.345543 0.568947 0.465579 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6061(3) 0.6905(3) 0.5626(3) 0.0474(13) Uani 1 1 d . . . . .
C18 C 0.3322(4) 0.7078(3) 0.4529(4) 0.0585(17) Uani 1 1 d . . . . .
C19 C 0.6012(3) 0.3212(3) 0.7006(3) 0.0508(14) Uani 1 1 d D . . . .
C20 C 0.5781(4) 0.2457(3) 0.6940(4) 0.0579(17) Uani 1 1 d D . . . .
C21 C 0.6159(4) 0.2059(4) 0.6428(4) 0.0651(19) Uani 1 1 d D . . . .
H21 H 0.656537 0.226764 0.614942 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5938(5) 0.1362(4) 0.6329(5) 0.078(2) Uani 1 1 d D . . . .
C23 C 0.5306(6) 0.1074(4) 0.6721(5) 0.081(3) Uani 1 1 d D . . . .
H23 H 0.514044 0.060104 0.664178 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4924(5) 0.1462(4) 0.7217(5) 0.082(2) Uani 1 1 d D . . . .
H24 H 0.449772 0.125983 0.747847 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5169(4) 0.2164(3) 0.7334(4) 0.0659(19) Uani 1 1 d D . . . .
H25 H 0.491594 0.243493 0.768141 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6361(9) 0.0937(6) 0.5831(8) 0.135(5) Uani 1 1 d D . . . .
H26A H 0.648127 0.122264 0.542779 0.203 Uiso 1 1 calc R U . . .
H26B H 0.601839 0.053612 0.570046 0.203 Uiso 1 1 calc R U . . .
H26C H 0.687029 0.076228 0.602853 0.203 Uiso 1 1 calc R U . . .
C27 C 0.6491(6) 0.4248(4) 0.7598(4) 0.077(2) Uani 1 1 d D . . . .
H27A H 0.651934 0.439082 0.808282 0.093 Uiso 1 1 calc R U . . .
H27B H 0.602924 0.450075 0.738578 0.093 Uiso 1 1 calc R U . . .
C28 C 0.7278(6) 0.4460(6) 0.7241(5) 0.098(3) Uani 1 1 d D . . . .
H28A H 0.773999 0.423586 0.747001 0.146 Uiso 1 1 calc R U . . .
H28B H 0.733953 0.497309 0.725847 0.146 Uiso 1 1 calc R U . . .
H28C H 0.725874 0.430546 0.676434 0.146 Uiso 1 1 calc R U . . .
C29 C 0.6420(8) 0.3091(7) 0.8209(6) 0.048(3) Uani 0.5 1 d D . P B 1
H29A H 0.632066 0.258188 0.813479 0.057 Uiso 0.5 1 calc R U P B 1
H29B H 0.600877 0.326739 0.853611 0.057 Uiso 0.5 1 calc R U P B 1
C30 C 0.7254(8) 0.3198(8) 0.8494(6) 0.057(3) Uani 0.5 1 d D . P B 1
H30A H 0.730404 0.294399 0.892651 0.085 Uiso 0.5 1 calc R U P B 1
H30B H 0.765837 0.301846 0.817032 0.085 Uiso 0.5 1 calc R U P B 1
H30C H 0.734725 0.370230 0.857067 0.085 Uiso 0.5 1 calc R U P B 1
C29A C 0.6834(11) 0.2983(10) 0.8050(9) 0.070(5) Uani 0.5 1 d D . P B 2
H29C H 0.685185 0.249422 0.787356 0.084 Uiso 0.5 1 calc R U P B 2
H29D H 0.739679 0.315654 0.811004 0.084 Uiso 0.5 1 calc R U P B 2
C30A C 0.6375(11) 0.3017(10) 0.8702(10) 0.082(5) Uani 0.5 1 d D . P B 2
H30D H 0.664421 0.272058 0.904316 0.123 Uiso 0.5 1 calc R U P B 2
H30E H 0.635988 0.350602 0.886422 0.123 Uiso 0.5 1 calc R U P B 2
H30F H 0.581866 0.284822 0.862935 0.123 Uiso 0.5 1 calc R U P B 2
C31 C 0.8760(5) 0.5302(3) 0.5659(4) 0.0651(17) Uani 0.5 1 d D . P C 1
C32 C 0.9486(9) 0.5631(11) 0.6003(8) 0.063(6) Uani 0.5 1 d D . P C 1
C33 C 1.0172(7) 0.5866(6) 0.5653(7) 0.057(3) Uani 0.5 1 d D . P C 1
H33 H 1.020035 0.581373 0.517232 0.069 Uiso 0.5 1 calc R U P C 1
C34 C 1.0813(7) 0.6176(8) 0.6001(7) 0.068(3) Uani 0.5 1 d D . P C 1
C35 C 1.0773(9) 0.6201(13) 0.6712(8) 0.105(8) Uani 0.5 1 d D . P C 1
H35 H 1.123970 0.634403 0.696160 0.126 Uiso 0.5 1 calc R U P C 1
C36 C 1.0064(12) 0.6020(18) 0.7066(8) 0.104(9) Uani 0.5 1 d D . P C 1
H36 H 1.000918 0.612702 0.753661 0.125 Uiso 0.5 1 calc R U P C 1
C37 C 0.9440(10) 0.5681(14) 0.6714(7) 0.079(7) Uani 0.5 1 d D . P C 1
H37 H 0.898976 0.548660 0.695325 0.095 Uiso 0.5 1 calc R U P C 1
C38 C 1.1522(9) 0.6474(12) 0.5651(10) 0.093(5) Uani 0.5 1 d D . P C 1
H38A H 1.190179 0.666643 0.598771 0.140 Uiso 0.5 1 calc R U P C 1
H38B H 1.179277 0.610412 0.538652 0.140 Uiso 0.5 1 calc R U P C 1
H38C H 1.134457 0.685177 0.534350 0.140 Uiso 0.5 1 calc R U P C 1
C31A C 0.8760(5) 0.5302(3) 0.5659(4) 0.0651(17) Uani 0.5 1 d D . P C 2
C32A C 0.9412(11) 0.5599(11) 0.6094(9) 0.085(6) Uani 0.5 1 d D . P C 2
C33A C 0.9927(10) 0.6098(8) 0.5800(9) 0.093(6) Uani 0.5 1 d D . P C 2
H33A H 0.990074 0.618379 0.532372 0.112 Uiso 0.5 1 calc R U P C 2
C34A C 1.0475(11) 0.6470(9) 0.6196(9) 0.118(7) Uani 0.5 1 d D . P C 2
C35A C 1.0422(14) 0.6382(11) 0.6907(9) 0.120(7) Uani 0.5 1 d D . P C 2
H35A H 1.067529 0.671438 0.719978 0.145 Uiso 0.5 1 calc R U P C 2
C36A C 1.000(2) 0.5811(19) 0.7187(11) 0.142(10) Uani 0.5 1 d D . P C 2
H36A H 1.009859 0.566860 0.764341 0.170 Uiso 0.5 1 calc R U P C 2
C37A C 0.9429(15) 0.5451(14) 0.6786(9) 0.103(7) Uani 0.5 1 d D . P C 2
H37A H 0.906584 0.511821 0.698157 0.123 Uiso 0.5 1 calc R U P C 2
C38A C 1.1022(17) 0.6977(15) 0.5903(13) 0.189(14) Uani 0.5 1 d D . P C 2
H38D H 1.136023 0.718281 0.626265 0.284 Uiso 0.5 1 calc R U P C 2
H38E H 1.137129 0.674291 0.556673 0.284 Uiso 0.5 1 calc R U P C 2
H38F H 1.070885 0.735006 0.567868 0.284 Uiso 0.5 1 calc R U P C 2
C39 C 0.9601(10) 0.4255(8) 0.5408(12) 0.209(9) Uani 1 1 d D . . . .
H39A H 0.967364 0.403073 0.495635 0.250 Uiso 1 1 calc R U . . .
H39B H 1.006454 0.457843 0.548522 0.250 Uiso 1 1 calc R U . . .
C40 C 0.9593(13) 0.3752(7) 0.5898(16) 0.291(16) Uani 1 1 d D . . . .
H40A H 1.003051 0.341326 0.581340 0.437 Uiso 1 1 calc R U . . .
H40B H 0.906802 0.350746 0.589199 0.437 Uiso 1 1 calc R U . . .
H40C H 0.967326 0.397321 0.634500 0.437 Uiso 1 1 calc R U . . .
C41 C 0.8100(8) 0.4352(5) 0.5069(6) 0.108(4) Uani 1 1 d D . . . .
H41A H 0.811771 0.383107 0.510319 0.130 Uiso 1 1 calc R U . . .
H41B H 0.759382 0.451983 0.528787 0.130 Uiso 1 1 calc R U . . .
C42 C 0.8118(9) 0.4567(6) 0.4356(6) 0.117(4) Uani 1 1 d D . . . .
H42A H 0.798016 0.506799 0.432119 0.175 Uiso 1 1 calc R U . . .
H42B H 0.772317 0.428798 0.409678 0.175 Uiso 1 1 calc R U . . .
H42C H 0.866431 0.448862 0.417021 0.175 Uiso 1 1 calc R U . . .
C43 C 0.2773(7) 0.5788(11) 0.2674(11) 0.085(6) Uani 0.5 1 d D . P A 1
C44 C 0.3656(8) 0.5982(9) 0.2660(11) 0.081(5) Uani 0.5 1 d D . P A 1
C45 C 0.4198(7) 0.5686(8) 0.3126(8) 0.084(4) Uani 0.5 1 d D . P A 1
H45 H 0.400712 0.534154 0.343874 0.101 Uiso 0.5 1 calc R U P A 1
C46 C 0.5017(8) 0.5887(9) 0.3142(9) 0.079(4) Uani 0.5 1 d D . P A 1
C47 C 0.5251(8) 0.6426(8) 0.2676(9) 0.094(4) Uani 0.5 1 d D . P A 1
H47 H 0.579382 0.659687 0.269101 0.112 Uiso 0.5 1 calc R U P A 1
C48 C 0.4718(10) 0.6711(9) 0.2202(12) 0.115(6) Uani 0.5 1 d D . P A 1
H48 H 0.490054 0.706412 0.189447 0.138 Uiso 0.5 1 calc R U P A 1
C49 C 0.3912(8) 0.6478(8) 0.2178(12) 0.114(6) Uani 0.5 1 d D . P A 1
H49 H 0.354695 0.665233 0.184209 0.136 Uiso 0.5 1 calc R U P A 1
C50 C 0.5578(10) 0.5589(16) 0.3607(9) 0.149(10) Uani 0.5 1 d D . P A 1
H50A H 0.611590 0.579914 0.353597 0.224 Uiso 0.5 1 calc R U P A 1
H50B H 0.539768 0.568287 0.407469 0.224 Uiso 0.5 1 calc R U P A 1
H50C H 0.560963 0.507854 0.353394 0.224 Uiso 0.5 1 calc R U P A 1
C51 C 0.3080(11) 0.4902(11) 0.1788(10) 0.087(5) Uani 0.5 1 d D . P A 1
H51A H 0.302657 0.438983 0.187516 0.104 Uiso 0.5 1 calc R U P A 1
H51B H 0.364785 0.503570 0.189523 0.104 Uiso 0.5 1 calc R U P A 1
C52 C 0.2936(18) 0.5031(19) 0.1040(12) 0.137(11) Uani 0.5 1 d D . P A 1
H52A H 0.332741 0.475688 0.077202 0.206 Uiso 0.5 1 calc R U P A 1
H52B H 0.238222 0.488597 0.092061 0.206 Uiso 0.5 1 calc R U P A 1
H52C H 0.300534 0.553374 0.094074 0.206 Uiso 0.5 1 calc R U P A 1
C53 C 0.1673(8) 0.5031(8) 0.2272(10) 0.073(4) Uani 0.5 1 d D . P A 1
H53A H 0.163626 0.454639 0.208787 0.088 Uiso 0.5 1 calc R U P A 1
H53B H 0.148116 0.502144 0.275018 0.088 Uiso 0.5 1 calc R U P A 1
C54 C 0.1141(15) 0.5506(12) 0.1867(12) 0.091(6) Uani 0.5 1 d D . P A 1
H54A H 0.057908 0.533567 0.188814 0.137 Uiso 0.5 1 calc R U P A 1
H54B H 0.116955 0.598426 0.205326 0.137 Uiso 0.5 1 calc R U P A 1
H54C H 0.132451 0.550964 0.139155 0.137 Uiso 0.5 1 calc R U P A 1
C43A C 0.2733(8) 0.5905(12) 0.2521(11) 0.076(5) Uani 0.5 1 d D . P A 2
C44A C 0.3587(8) 0.5945(10) 0.2799(11) 0.067(4) Uani 0.5 1 d D U P A 2
C45A C 0.3980(11) 0.5337(9) 0.3038(9) 0.099(5) Uani 0.5 1 d D U P A 2
H45A H 0.369870 0.489995 0.305072 0.118 Uiso 0.5 1 calc R U P A 2
C46A C 0.4780(12) 0.5378(11) 0.3256(9) 0.119(6) Uani 0.5 1 d D U P A 2
C47A C 0.5185(12) 0.6033(12) 0.3261(14) 0.117(6) Uani 0.5 1 d D U P A 2
H47A H 0.571644 0.606733 0.344756 0.140 Uiso 0.5 1 calc R U P A 2
C48A C 0.4811(9) 0.6630(11) 0.2993(12) 0.110(6) Uani 0.5 1 d D U P A 2
H48A H 0.510065 0.706119 0.295362 0.132 Uiso 0.5 1 calc R U P A 2
C49A C 0.3993(7) 0.6583(8) 0.2783(10) 0.079(4) Uani 0.5 1 d D U P A 2
H49A H 0.371800 0.699382 0.262851 0.095 Uiso 0.5 1 calc R U P A 2
C50A C 0.527(2) 0.4776(17) 0.344(3) 0.31(3) Uani 0.5 1 d D U P A 2
H50D H 0.581280 0.493593 0.358095 0.467 Uiso 0.5 1 calc R U P A 2
H50E H 0.501277 0.452812 0.382635 0.467 Uiso 0.5 1 calc R U P A 2
H50F H 0.531691 0.445554 0.305480 0.467 Uiso 0.5 1 calc R U P A 2
C51A C 0.3007(10) 0.5252(11) 0.1465(10) 0.079(5) Uani 0.5 1 d D . P A 2
H51C H 0.282711 0.475560 0.142539 0.095 Uiso 0.5 1 calc R U P A 2
H51D H 0.356520 0.525291 0.165241 0.095 Uiso 0.5 1 calc R U P A 2
C52A C 0.3017(16) 0.5581(16) 0.0769(11) 0.118(8) Uani 0.5 1 d D . P A 2
H52D H 0.338519 0.531445 0.047236 0.177 Uiso 0.5 1 calc R U P A 2
H52E H 0.246697 0.557227 0.057652 0.177 Uiso 0.5 1 calc R U P A 2
H52F H 0.320501 0.606956 0.080353 0.177 Uiso 0.5 1 calc R U P A 2
C53A C 0.1586(9) 0.5568(8) 0.1791(9) 0.064(4) Uani 0.5 1 d D . P A 2
H53C H 0.131197 0.598553 0.198773 0.077 Uiso 0.5 1 calc R U P A 2
H53D H 0.150205 0.558163 0.129131 0.077 Uiso 0.5 1 calc R U P A 2
C54A C 0.1193(14) 0.4923(13) 0.2065(15) 0.117(9) Uani 0.5 1 d D . P A 2
H54D H 0.061288 0.492866 0.195051 0.176 Uiso 0.5 1 calc R U P A 2
H54E H 0.144842 0.450566 0.186318 0.176 Uiso 0.5 1 calc R U P A 2
H54F H 0.125801 0.491028 0.256086 0.176 Uiso 0.5 1 calc R U P A 2
N1 N 0.8823(6) 0.4666(4) 0.5415(5) 0.107(3) Uani 1 1 d D . . . .
N2 N 0.2546(7) 0.5273(7) 0.2254(8) 0.064(3) Uani 0.5 1 d D . P A 1
N2A N 0.2471(7) 0.5622(7) 0.1931(7) 0.062(3) Uani 0.5 1 d D . P A 2
N3 N 0.6344(4) 0.3474(3) 0.7557(3) 0.0655(15) Uani 1 1 d . . . . .
N4 N 0.8220(4) 0.1816(7) 0.6800(4) 0.091(3) Uani 1 1 d . . . . .
N5 N 0.0529(3) 0.5995(3) 0.3719(6) 0.084(3) 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
Zn1 O1 1.939(4) . ?
Zn1 O4 1.969(3) 4_556 ?
Zn1 O8 1.981(4) 4_556 ?
Zn1 O14 1.988(5) . ?
Zn1 O13 2.423(7) . ?
Zn2 O2 1.923(4) 4_456 ?
Zn2 O16 1.925(4) . ?
Zn2 O7 1.928(4) . ?
Zn2 O3 1.932(4) . ?
Zn3 O9 1.917(4) . ?
Zn3 O12 1.920(4) 4_566 ?
Zn3 O6 1.956(4) 2_665 ?
Zn3 O17 1.978(4) . ?
Zn4 O11 1.967(5) . ?
Zn4 O5 2.025(6) 3_655 ?
Zn4 O10 2.038(4) 4_466 ?
Zn4 O18A 2.081(10) . ?
Zn4 O18 2.094(10) . ?
Zn4 O19 2.119(5) . ?
Zn4 O21 2.278(5) . ?
O1 C1 1.253(7) . ?
O2 C1 1.258(7) . ?
O3 C8 1.252(7) . ?
O4 C8 1.251(6) . ?
O5 C9 1.252(8) . ?
O6 C9 1.249(8) . ?
O7 C10 1.259(7) . ?
O8 C10 1.251(6) . ?
O9 C17 1.265(7) . ?
O10 C17 1.246(7) . ?
O11 C18 1.247(8) . ?
O12 C18 1.265(8) . ?
O13 N4 1.245(12) . ?
O14 N4 1.253(11) . ?
O15 N4 1.210(9) . ?
O16 C19 1.272(7) . ?
O17 C31A 1.246(8) . ?
O17 C31 1.246(8) . ?
O18 C43 1.239(15) . ?
O18A C43A 1.250(16) . ?
O19 N5 1.268(10) . ?
O20 N5 1.255(8) . ?
O21 N5 1.253(11) . ?
C1 C2 1.484(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.396(8) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 C8 1.500(7) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(7) . ?
C6 C9 1.486(8) . ?
C7 H7 0.9500 . ?
C10 C11 1.488(8) . ?
C11 C12 1.377(7) . ?
C11 C16 1.388(8) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(8) . ?
C13 C17 1.488(7) . ?
C14 C15 1.398(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(8) . ?
C15 C18 1.497(8) . ?
C16 H16 0.9500 . ?
C19 N3 1.309(8) . ?
C19 C20 1.486(8) . ?
C20 C25 1.386(10) . ?
C20 C21 1.401(10) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(13) . ?
C22 C26 1.445(14) . ?
C23 C24 1.373(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.490(10) . ?
C27 C28 1.525(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.478(13) . ?
C29 C30 1.496(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29A C30A 1.487(17) . ?
C29A N3 1.566(17) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 N1 1.303(10) . ?
C31 C32 1.506(13) . ?
C32 C33 1.394(15) . ?
C32 C37 1.400(15) . ?
C33 C34 1.387(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(17) . ?
C34 C38 1.468(17) . ?
C35 C36 1.400(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(17) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31A N1 1.303(10) . ?
C31A C32A 1.482(14) . ?
C32A C37A 1.387(17) . ?
C32A C33A 1.395(17) . ?
C33A C34A 1.383(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.408(19) . ?
C34A C38A 1.436(19) . ?
C35A C36A 1.40(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.402(18) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 C40 1.35(2) . ?
C39 N1 1.498(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.458(16) . ?
C41 N1 1.492(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N2 1.332(19) . ?
C43 C44 1.498(14) . ?
C44 C45 1.394(17) . ?
C44 C49 1.399(17) . ?
C45 C46 1.400(14) . ?
C45 H45 0.9500 . ?
C46 C50 1.417(19) . ?
C46 C47 1.423(18) . ?
C47 C48 1.389(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(16) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N2 1.450(17) . ?
C51 C52 1.51(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.485(17) . ?
C53 N2 1.507(18) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C43A N2A 1.35(2) . ?
C43A C44A 1.509(14) . ?
C44A C49A 1.383(16) . ?
C44A C45A 1.401(16) . ?
C45A C46A 1.385(17) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.41(2) . ?
C46A C50A 1.446(19) . ?
C47A C48A 1.39(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.410(16) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A N2A 1.451(17) . ?
C51A C52A 1.500(19) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A C54A 1.484(17) . ?
C53A N2A 1.484(18) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 121.96(17) . 4_556 ?
O1 Zn1 O8 103.29(18) . 4_556 ?
O4 Zn1 O8 106.50(16) 4_556 4_556 ?
O1 Zn1 O14 114.3(2) . . ?
O4 Zn1 O14 111.19(19) 4_556 . ?
O8 Zn1 O14 95.3(2) 4_556 . ?
O1 Zn1 O13 84.8(2) . . ?
O4 Zn1 O13 92.5(2) 4_556 . ?
O8 Zn1 O13 150.2(3) 4_556 . ?
O14 Zn1 O13 55.9(3) . . ?
O2 Zn2 O16 111.81(18) 4_456 . ?
O2 Zn2 O7 113.43(18) 4_456 . ?
O16 Zn2 O7 99.44(18) . . ?
O2 Zn2 O3 111.71(18) 4_456 . ?
O16 Zn2 O3 114.55(18) . . ?
O7 Zn2 O3 105.2(2) . . ?
O9 Zn3 O12 117.0(2) . 4_566 ?
O9 Zn3 O6 116.23(19) . 2_665 ?
O12 Zn3 O6 110.5(2) 4_566 2_665 ?
O9 Zn3 O17 95.84(19) . . ?
O12 Zn3 O17 107.5(2) 4_566 . ?
O6 Zn3 O17 108.0(2) 2_665 . ?
O11 Zn4 O5 105.5(2) . 3_655 ?
O11 Zn4 O10 100.4(2) . 4_466 ?
O5 Zn4 O10 88.2(2) 3_655 4_466 ?
O11 Zn4 O18A 99.0(5) . . ?
O5 Zn4 O18A 79.7(5) 3_655 . ?
O10 Zn4 O18A 159.3(5) 4_466 . ?
O11 Zn4 O18 87.9(6) . . ?
O5 Zn4 O18 100.8(5) 3_655 . ?
O10 Zn4 O18 165.8(5) 4_466 . ?
O11 Zn4 O19 96.8(2) . . ?
O5 Zn4 O19 157.7(2) 3_655 . ?
O10 Zn4 O19 86.47(19) 4_466 . ?
O18A Zn4 O19 98.3(5) . . ?
O18 Zn4 O19 81.0(5) . . ?
O11 Zn4 O21 155.3(3) . . ?
O5 Zn4 O21 99.2(3) 3_655 . ?
O10 Zn4 O21 82.0(2) 4_466 . ?
O18A Zn4 O21 83.4(4) . . ?
O18 Zn4 O21 85.7(5) . . ?
O19 Zn4 O21 58.6(3) . . ?
C1 O1 Zn1 132.6(4) . . ?
C1 O2 Zn2 132.4(4) . 4_556 ?
C8 O3 Zn2 128.9(4) . . ?
C8 O4 Zn1 128.8(4) . 4_456 ?
C9 O5 Zn4 142.8(5) . 3_645 ?
C9 O6 Zn3 112.5(4) . 2_664 ?
C10 O7 Zn2 132.8(4) . . ?
C10 O8 Zn1 127.2(4) . 4_456 ?
C17 O9 Zn3 136.3(4) . . ?
C17 O10 Zn4 133.1(4) . 4_566 ?
C18 O11 Zn4 146.2(5) . . ?
C18 O12 Zn3 126.4(4) . 4_466 ?
N4 O13 Zn1 84.3(5) . . ?
N4 O14 Zn1 105.2(6) . . ?
C19 O16 Zn2 128.9(4) . . ?
C31A O17 Zn3 130.4(5) . . ?
C31 O17 Zn3 130.4(5) . . ?
C43 O18 Zn4 148.4(15) . . ?
C43A O18A Zn4 154.4(14) . . ?
N5 O19 Zn4 95.4(5) . . ?
N5 O21 Zn4 88.4(4) . . ?
O1 C1 O2 126.6(5) . . ?
O1 C1 C2 117.9(5) . . ?
O2 C1 C2 115.5(5) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 121.2(5) . . ?
C7 C2 C1 119.6(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C8 121.8(5) . . ?
C3 C4 C8 118.0(5) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 C9 118.2(5) . . ?
C5 C6 C9 122.2(5) . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 O3 126.1(5) . . ?
O4 C8 C4 117.7(5) . . ?
O3 C8 C4 116.1(5) . . ?
O6 C9 O5 124.8(6) . . ?
O6 C9 C6 118.1(5) . . ?
O5 C9 C6 117.1(5) . . ?
O8 C10 O7 125.5(5) . . ?
O8 C10 C11 118.8(5) . . ?
O7 C10 C11 115.7(5) . . ?
C12 C11 C16 120.7(5) . . ?
C12 C11 C10 118.5(5) . . ?
C16 C11 C10 120.7(5) . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 C17 121.1(5) . . ?
C12 C13 C17 119.4(5) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 C18 119.5(5) . . ?
C14 C15 C18 120.0(5) . . ?
C11 C16 C15 119.1(5) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O10 C17 O9 127.3(5) . . ?
O10 C17 C13 118.0(5) . . ?
O9 C17 C13 114.7(5) . . ?
O11 C18 O12 126.8(6) . . ?
O11 C18 C15 117.1(6) . . ?
O12 C18 C15 116.1(5) . . ?
O16 C19 N3 118.5(6) . . ?
O16 C19 C20 118.5(5) . . ?
N3 C19 C20 123.0(6) . . ?
C25 C20 C21 120.4(6) . . ?
C25 C20 C19 121.5(7) . . ?
C21 C20 C19 117.9(6) . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 C26 120.2(10) . . ?
C23 C22 C26 120.6(8) . . ?
C24 C23 C22 121.2(7) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.4(8) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 119.7(8) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 111.8(8) . . ?
N3 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 109.5(10) . . ?
N3 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
N3 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30A C29A N3 104.2(13) . . ?
C30A C29A H29C 110.9 . . ?
N3 C29A H29C 110.9 . . ?
C30A C29A H29D 110.9 . . ?
N3 C29A H29D 110.9 . . ?
H29C C29A H29D 108.9 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O17 C31 N1 119.5(7) . . ?
O17 C31 C32 121.5(10) . . ?
N1 C31 C32 119.1(11) . . ?
C33 C32 C37 120.9(11) . . ?
C33 C32 C31 123.5(12) . . ?
C37 C32 C31 115.6(11) . . ?
C34 C33 C32 120.5(11) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.1(12) . . ?
C33 C34 C38 122.4(13) . . ?
C35 C34 C38 119.5(12) . . ?
C34 C35 C36 121.7(12) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 118.8(13) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C32 118.9(13) . . ?
C36 C37 H37 120.5 . . ?
C32 C37 H37 120.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O17 C31A N1 119.5(7) . . ?
O17 C31A C32A 119.5(10) . . ?
N1 C31A C32A 120.5(11) . . ?
C37A C32A C33A 122.0(12) . . ?
C37A C32A C31A 120.1(14) . . ?
C33A C32A C31A 117.3(13) . . ?
C34A C33A C32A 120.7(13) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C33A C34A C35A 117.0(13) . . ?
C33A C34A C38A 121.7(14) . . ?
C35A C34A C38A 121.0(13) . . ?
C36A C35A C34A 120.8(14) . . ?
C36A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C35A C36A C37A 119.2(15) . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A H36A 120.4 . . ?
C32A C37A C36A 117.6(14) . . ?
C32A C37A H37A 121.2 . . ?
C36A C37A H37A 121.2 . . ?
C34A C38A H38D 109.5 . . ?
C34A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C34A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C40 C39 N1 110.5(17) . . ?
C40 C39 H39A 109.5 . . ?
N1 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N1 108.0(11) . . ?
C42 C41 H41A 110.1 . . ?
N1 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
N1 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O18 C43 N2 117.2(14) . . ?
O18 C43 C44 125.7(17) . . ?
N2 C43 C44 116.2(13) . . ?
C45 C44 C49 121.5(11) . . ?
C45 C44 C43 120.5(14) . . ?
C49 C44 C43 118.0(14) . . ?
C44 C45 C46 121.3(13) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C50 122.2(14) . . ?
C45 C46 C47 116.2(12) . . ?
C50 C46 C47 121.6(13) . . ?
C48 C47 C46 122.6(11) . . ?
C48 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C47 C48 C49 119.9(14) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 118.3(14) . . ?
C48 C49 H49 120.8 . . ?
C44 C49 H49 120.8 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 C52 116.1(19) . . ?
N2 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
N2 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N2 111.3(16) . . ?
C54 C53 H53A 109.4 . . ?
N2 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
N2 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18A C43A N2A 115.9(13) . . ?
O18A C43A C44A 114.0(15) . . ?
N2A C43A C44A 128.9(15) . . ?
C49A C44A C45A 120.4(12) . . ?
C49A C44A C43A 119.0(13) . . ?
C45A C44A C43A 120.6(14) . . ?
C46A C45A C44A 119.7(14) . . ?
C46A C45A H45A 120.2 . . ?
C44A C45A H45A 120.2 . . ?
C45A C46A C47A 120.0(13) . . ?
C45A C46A C50A 124.4(18) . . ?
C47A C46A C50A 115.5(17) . . ?
C48A C47A C46A 120.4(14) . . ?
C48A C47A H47A 119.8 . . ?
C46A C47A H47A 119.8 . . ?
C47A C48A C49A 118.8(14) . . ?
C47A C48A H48A 120.6 . . ?
C49A C48A H48A 120.6 . . ?
C44A C49A C48A 120.6(13) . . ?
C44A C49A H49A 119.7 . . ?
C48A C49A H49A 119.7 . . ?
C46A C50A H50D 109.5 . . ?
C46A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C46A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N2A C51A C52A 112.3(15) . . ?
N2A C51A H51C 109.1 . . ?
C52A C51A H51C 109.1 . . ?
N2A C51A H51D 109.1 . . ?
C52A C51A H51D 109.1 . . ?
H51C C51A H51D 107.9 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C54A C53A N2A 114.6(15) . . ?
C54A C53A H53C 108.6 . . ?
N2A C53A H53C 108.6 . . ?
C54A C53A H53D 108.6 . . ?
N2A C53A H53D 108.6 . . ?
H53C C53A H53D 107.6 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C31A N1 C41 118.3(8) . . ?
C31 N1 C41 118.3(8) . . ?
C31A N1 C39 123.5(10) . . ?
C31 N1 C39 123.5(10) . . ?
C41 N1 C39 118.0(10) . . ?
C43 N2 C51 125.1(13) . . ?
C43 N2 C53 118.4(11) . . ?
C51 N2 C53 116.4(13) . . ?
C43A N2A C51A 122.7(13) . . ?
C43A N2A C53A 120.0(12) . . ?
C51A N2A C53A 116.4(13) . . ?
C19 N3 C29 124.3(7) . . ?
C19 N3 C27 119.2(6) . . ?
C29 N3 C27 115.1(7) . . ?
C19 N3 C29A 119.9(9) . . ?
C27 N3 C29A 118.0(9) . . ?
O15 N4 O13 124.0(12) . . ?
O15 N4 O14 121.4(12) . . ?
O13 N4 O14 114.5(7) . . ?
O21 N5 O20 124.4(8) . . ?
O21 N5 O19 117.6(6) . . ?
O20 N5 O19 117.9(10) . . ?

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
Zn1 O1 C1 O2 -20.2(9) . . . . ?
Zn1 O1 C1 C2 158.6(4) . . . . ?
Zn2 O2 C1 O1 -0.6(9) 4_556 . . . ?
Zn2 O2 C1 C2 -179.4(3) 4_556 . . . ?
O1 C1 C2 C3 -5.1(8) . . . . ?
O2 C1 C2 C3 173.8(5) . . . . ?
O1 C1 C2 C7 176.9(5) . . . . ?
O2 C1 C2 C7 -4.1(7) . . . . ?
C7 C2 C3 C4 -1.0(8) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C4 C8 177.6(5) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C8 C4 C5 C6 -176.4(5) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C4 C5 C6 C9 173.8(6) . . . . ?
C5 C6 C7 C2 -0.9(9) . . . . ?
C9 C6 C7 C2 -176.2(5) . . . . ?
C3 C2 C7 C6 2.0(8) . . . . ?
C1 C2 C7 C6 -179.9(5) . . . . ?
Zn1 O4 C8 O3 -6.3(9) 4_456 . . . ?
Zn1 O4 C8 C4 171.0(3) 4_456 . . . ?
Zn2 O3 C8 O4 -37.4(9) . . . . ?
Zn2 O3 C8 C4 145.3(4) . . . . ?
C5 C4 C8 O4 1.9(8) . . . . ?
C3 C4 C8 O4 -176.9(5) . . . . ?
C5 C4 C8 O3 179.4(5) . . . . ?
C3 C4 C8 O3 0.7(8) . . . . ?
Zn3 O6 C9 O5 0.5(9) 2_664 . . . ?
Zn3 O6 C9 C6 179.2(4) 2_664 . . . ?
Zn4 O5 C9 O6 -70.4(12) 3_645 . . . ?
Zn4 O5 C9 C6 110.9(8) 3_645 . . . ?
C7 C6 C9 O6 -164.1(6) . . . . ?
C5 C6 C9 O6 20.8(9) . . . . ?
C7 C6 C9 O5 14.8(9) . . . . ?
C5 C6 C9 O5 -160.4(6) . . . . ?
Zn1 O8 C10 O7 -24.4(9) 4_456 . . . ?
Zn1 O8 C10 C11 154.0(4) 4_456 . . . ?
Zn2 O7 C10 O8 -18.9(10) . . . . ?
Zn2 O7 C10 C11 162.7(5) . . . . ?
O8 C10 C11 C12 -165.8(6) . . . . ?
O7 C10 C11 C12 12.7(9) . . . . ?
O8 C10 C11 C16 9.5(9) . . . . ?
O7 C10 C11 C16 -172.0(6) . . . . ?
C16 C11 C12 C13 1.0(10) . . . . ?
C10 C11 C12 C13 176.3(6) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C11 C12 C13 C17 -177.3(6) . . . . ?
C12 C13 C14 C15 -0.8(11) . . . . ?
C17 C13 C14 C15 176.9(7) . . . . ?
C13 C14 C15 C16 -0.2(11) . . . . ?
C13 C14 C15 C18 -174.1(7) . . . . ?
C12 C11 C16 C15 -2.0(10) . . . . ?
C10 C11 C16 C15 -177.2(6) . . . . ?
C14 C15 C16 C11 1.6(10) . . . . ?
C18 C15 C16 C11 175.6(6) . . . . ?
Zn4 O10 C17 O9 -20.8(11) 4_566 . . . ?
Zn4 O10 C17 C13 160.9(5) 4_566 . . . ?
Zn3 O9 C17 O10 0.1(12) . . . . ?
Zn3 O9 C17 C13 178.5(5) . . . . ?
C14 C13 C17 O10 16.1(10) . . . . ?
C12 C13 C17 O10 -166.2(6) . . . . ?
C14 C13 C17 O9 -162.5(6) . . . . ?
C12 C13 C17 O9 15.2(9) . . . . ?
Zn4 O11 C18 O12 12.6(16) . . . . ?
Zn4 O11 C18 C15 -167.5(7) . . . . ?
Zn3 O12 C18 O11 -8.4(12) 4_466 . . . ?
Zn3 O12 C18 C15 171.8(5) 4_466 . . . ?
C16 C15 C18 O11 2.6(11) . . . . ?
C14 C15 C18 O11 176.6(7) . . . . ?
C16 C15 C18 O12 -177.5(7) . . . . ?
C14 C15 C18 O12 -3.6(11) . . . . ?
Zn2 O16 C19 N3 -166.7(5) . . . . ?
Zn2 O16 C19 C20 12.5(8) . . . . ?
O16 C19 C20 C25 -113.0(7) . . . . ?
N3 C19 C20 C25 66.1(9) . . . . ?
O16 C19 C20 C21 62.2(8) . . . . ?
N3 C19 C20 C21 -118.7(8) . . . . ?
C25 C20 C21 C22 -2.1(10) . . . . ?
C19 C20 C21 C22 -177.3(6) . . . . ?
C20 C21 C22 C23 3.3(11) . . . . ?
C20 C21 C22 C26 -176.0(9) . . . . ?
C21 C22 C23 C24 -2.3(12) . . . . ?
C26 C22 C23 C24 177.0(10) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C21 C20 C25 C24 -0.2(10) . . . . ?
C19 C20 C25 C24 174.8(6) . . . . ?
C23 C24 C25 C20 1.2(12) . . . . ?
Zn3 O17 C31 N1 176.3(7) . . . . ?
Zn3 O17 C31 C32 -5.2(13) . . . . ?
O17 C31 C32 C33 -105.7(17) . . . . ?
N1 C31 C32 C33 73(2) . . . . ?
O17 C31 C32 C37 75.1(19) . . . . ?
N1 C31 C32 C37 -106.5(18) . . . . ?
C37 C32 C33 C34 -2(2) . . . . ?
C31 C32 C33 C34 178.7(16) . . . . ?
C32 C33 C34 C35 4.3(19) . . . . ?
C32 C33 C34 C38 -175.8(16) . . . . ?
C33 C34 C35 C36 -10(3) . . . . ?
C38 C34 C35 C36 170(2) . . . . ?
C34 C35 C36 C37 13(4) . . . . ?
C35 C36 C37 C32 -10(4) . . . . ?
C33 C32 C37 C36 5(3) . . . . ?
C31 C32 C37 C36 -176(2) . . . . ?
Zn3 O17 C31A N1 176.3(7) . . . . ?
Zn3 O17 C31A C32A 4.4(13) . . . . ?
O17 C31A C32A C37A 88(2) . . . . ?
N1 C31A C32A C37A -84(2) . . . . ?
O17 C31A C32A C33A -83.3(17) . . . . ?
N1 C31A C32A C33A 104.9(16) . . . . ?
C37A C32A C33A C34A 0(2) . . . . ?
C31A C32A C33A C34A 171.0(17) . . . . ?
C32A C33A C34A C35A -7(2) . . . . ?
C32A C33A C34A C38A 179(2) . . . . ?
C33A C34A C35A C36A 17(3) . . . . ?
C38A C34A C35A C36A -169(3) . . . . ?
C34A C35A C36A C37A -19(5) . . . . ?
C33A C32A C37A C36A -1(4) . . . . ?
C31A C32A C37A C36A -173(2) . . . . ?
C35A C36A C37A C32A 11(5) . . . . ?
Zn4 O18 C43 N2 -145(2) . . . . ?
Zn4 O18 C43 C44 47(5) . . . . ?
O18 C43 C44 C45 74(3) . . . . ?
N2 C43 C44 C45 -95(2) . . . . ?
O18 C43 C44 C49 -105(3) . . . . ?
N2 C43 C44 C49 87(2) . . . . ?
C49 C44 C45 C46 2(2) . . . . ?
C43 C44 C45 C46 -176.8(17) . . . . ?
C44 C45 C46 C50 -179(2) . . . . ?
C44 C45 C46 C47 2.4(18) . . . . ?
C45 C46 C47 C48 -4(3) . . . . ?
C50 C46 C47 C48 178(2) . . . . ?
C46 C47 C48 C49 1(3) . . . . ?
C47 C48 C49 C44 3(3) . . . . ?
C45 C44 C49 C48 -4(3) . . . . ?
C43 C44 C49 C48 174.1(17) . . . . ?
Zn4 O18A C43A N2A 161(2) . . . . ?
Zn4 O18A C43A C44A -30(5) . . . . ?
O18A C43A C44A C49A -62(3) . . . . ?
N2A C43A C44A C49A 105(3) . . . . ?
O18A C43A C44A C45A 121(2) . . . . ?
N2A C43A C44A C45A -72(3) . . . . ?
C49A C44A C45A C46A 0(2) . . . . ?
C43A C44A C45A C46A 176.5(19) . . . . ?
C44A C45A C46A C47A 2(2) . . . . ?
C44A C45A C46A C50A -173(3) . . . . ?
C45A C46A C47A C48A -6(3) . . . . ?
C50A C46A C47A C48A 171(3) . . . . ?
C46A C47A C48A C49A 6(4) . . . . ?
C45A C44A C49A C48A 1(3) . . . . ?
C43A C44A C49A C48A -175.6(18) . . . . ?
C47A C48A C49A C44A -4(3) . . . . ?
O17 C31A N1 C41 -0.9(15) . . . . ?
C32A C31A N1 C41 170.9(12) . . . . ?
O17 C31A N1 C39 173.5(13) . . . . ?
C32A C31A N1 C39 -15(2) . . . . ?
O17 C31 N1 C41 -0.9(15) . . . . ?
C32 C31 N1 C41 -179.4(11) . . . . ?
O17 C31 N1 C39 173.5(13) . . . . ?
C32 C31 N1 C39 -5.0(19) . . . . ?
C42 C41 N1 C31A 86.5(13) . . . . ?
C42 C41 N1 C31 86.5(13) . . . . ?
C42 C41 N1 C39 -88.3(15) . . . . ?
C40 C39 N1 C31A 104.6(19) . . . . ?
C40 C39 N1 C31 104.6(19) . . . . ?
C40 C39 N1 C41 -81.0(19) . . . . ?
O18 C43 N2 C51 -170(2) . . . . ?
C44 C43 N2 C51 -1(3) . . . . ?
O18 C43 N2 C53 8(3) . . . . ?
C44 C43 N2 C53 177.0(16) . . . . ?
C52 C51 N2 C43 -112(3) . . . . ?
C52 C51 N2 C53 70(3) . . . . ?
C54 C53 N2 C43 82(2) . . . . ?
C54 C53 N2 C51 -100(2) . . . . ?
O18A C43A N2A C51A 170.9(19) . . . . ?
C44A C43A N2A C51A 4(4) . . . . ?
O18A C43A N2A C53A -20(3) . . . . ?
C44A C43A N2A C53A 173.2(18) . . . . ?
C52A C51A N2A C43A -122(2) . . . . ?
C52A C51A N2A C53A 69(2) . . . . ?
C54A C53A N2A C43A -86(2) . . . . ?
C54A C53A N2A C51A 84(2) . . . . ?
O16 C19 N3 C29 169.5(9) . . . . ?
C20 C19 N3 C29 -9.6(13) . . . . ?
O16 C19 N3 C27 4.2(10) . . . . ?
C20 C19 N3 C27 -174.9(7) . . . . ?
O16 C19 N3 C29A -156.0(9) . . . . ?
C20 C19 N3 C29A 24.9(12) . . . . ?
C30 C29 N3 C19 135.5(10) . . . . ?
C30 C29 N3 C27 -58.7(14) . . . . ?
C28 C27 N3 C19 -82.5(9) . . . . ?
C28 C27 N3 C29 110.9(10) . . . . ?
C28 C27 N3 C29A 78.1(11) . . . . ?
C30A C29A N3 C19 -117.8(13) . . . . ?
C30A C29A N3 C27 81.7(15) . . . . ?
Zn1 O13 N4 O15 -178.9(7) . . . . ?
Zn1 O13 N4 O14 2.6(6) . . . . ?
Zn1 O14 N4 O15 178.2(5) . . . . ?
Zn1 O14 N4 O13 -3.2(8) . . . . ?
Zn4 O21 N5 O20 173.0(8) . . . . ?
Zn4 O21 N5 O19 -2.1(7) . . . . ?
Zn4 O19 N5 O21 2.3(7) . . . . ?
Zn4 O19 N5 O20 -173.1(6) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.063

