# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_vb35
_database_code_depnum_ccdc_archive 'CCDC 1520195'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H39.98 N10 O14 Zn2, 2(Cl O3.99)'
_chemical_formula_sum            'C36 H40 Cl2 N10 O22 Zn2'
_chemical_formula_weight         1166.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   16.9402(10)
_cell_length_b                   12.8694(8)
_cell_length_c                   21.0460(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4588.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220124
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4316
_reflns_number_total             5749
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+4.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11B) = Uanis(O12)
3. Others
 Sof(O11B)=1-FVAR(1)
 Sof(O12)=FVAR(1)
 Sof(O11)=Sof(H17)=FVAR(2)
 Fixed Sof: H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5)
4.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
4.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.01524(4) 0.2500 0.03744(16) Uani 1 d . . 2 S T P
Zn2 Zn 0.5000 0.35429(5) 0.2500 0.04635(18) Uani 1 d . . 2 S T P
Cl3 Cl 0.60542(7) 0.65625(11) 0.38755(10) 0.1041(6) Uani 1 d . . 1 . . .
O2 O 0.46970(12) 0.07732(17) 0.33348(9) 0.0405(5) Uani 1 d . . 1 . . .
O1 O 0.40792(13) 0.29483(19) 0.20532(10) 0.0474(5) Uani 1 d . . 1 . . .
O3 O 0.5000 -0.1432(3) 0.2500 0.095(2) Uani 1 d . . 2 S T P
H3A H 0.5066 -0.1972 0.2905 0.142 Uiso 0.50 d . . 1 GR . .
H3B H 0.4934 -0.1972 0.2095 0.142 Uiso 0.50 d . . 1 GR . .
O4 O 0.5000 0.5115(4) 0.2500 0.130(3) Uani 1 d . . 2 S T P
H4A H 0.5452 0.5411 0.2327 0.195 Uiso 0.50 d . . 1 GR . .
H4B H 0.4961 0.5411 0.2902 0.195 Uiso 0.50 d . . 1 GR . .
O6 O 0.5921(3) 0.1495(3) 0.60786(14) 0.0935(11) Uani 1 d . . 1 . . .
O5 O 0.7021(2) 0.1323(3) 0.55953(17) 0.1007(12) Uani 1 d . . 1 . . .
O8 O 0.22950(17) 0.4016(3) -0.04308(14) 0.0749(8) Uani 1 d . . 1 . . .
O7 O 0.34828(19) 0.4179(3) -0.07607(14) 0.0839(10) Uani 1 d . . 1 . . .
O10 O 0.6299(6) 0.6548(5) 0.4515(4) 0.192(3) Uani 1 d A . 1 . . .
O9 O 0.6566(3) 0.5972(4) 0.3534(3) 0.146(2) Uani 1 d A . 1 . . .
O12 O 0.5346(9) 0.6141(14) 0.4149(12) 0.132(5) Uani 0.390(13) d A 1 1 . . .
O11B O 0.5277(5) 0.6130(8) 0.3703(8) 0.132(5) Uani 0.610(13) d A 2 1 . . .
O11 O 0.6051(2) 0.7602(3) 0.3694(3) 0.126(2) Uani 0.988(13) d A 1 1 . . .
N1 N 0.61846(14) 0.0236(2) 0.28054(11) 0.0392(5) Uani 1 d . . 1 . . .
N2 N 0.66173(13) 0.18470(19) 0.19876(12) 0.0380(5) Uani 1 d . . 1 . . .
H2A H 0.6190 0.1555 0.1807 0.046 Uiso 1 calc . . 1 R . .
H2B H 0.6463 0.2136 0.2357 0.046 Uiso 1 calc . . 1 R . .
N3 N 0.55999(14) 0.3513(2) 0.16182(12) 0.0409(6) Uani 1 d . . 1 . . .
N4 N 0.6308(2) 0.1346(2) 0.55980(15) 0.0629(9) Uani 1 d . . 1 . . .
N5 N 0.30110(19) 0.3991(2) -0.03442(14) 0.0535(7) Uani 1 d . . 1 . . .
C1 C 0.50925(15) 0.0867(2) 0.38648(13) 0.0338(6) Uani 1 d . . 1 . . .
C2 C 0.46889(19) 0.1169(2) 0.44224(14) 0.0412(6) Uani 1 d . . 1 . . .
H2 H 0.4146 0.1269 0.4406 0.049 Uiso 1 calc . . 1 R . .
C3 C 0.5079(2) 0.1321(3) 0.49896(15) 0.0441(7) Uani 1 d . . 1 . . .
H3 H 0.4804 0.1521 0.5352 0.053 Uiso 1 calc . . 1 R . .
C4 C 0.5884(2) 0.1173(2) 0.50103(14) 0.0445(7) Uani 1 d . . 1 . . .
C5 C 0.63047(19) 0.0852(2) 0.44870(14) 0.0427(6) Uani 1 d . . 1 . . .
H5 H 0.6846 0.0743 0.4518 0.051 Uiso 1 calc . . 1 R . .
C6 C 0.59185(16) 0.0689(2) 0.39077(13) 0.0365(6) Uani 1 d . . 1 . . .
C7 C 0.64095(17) 0.0392(2) 0.33777(14) 0.0405(6) Uani 1 d . . 1 . . .
H7 H 0.6945 0.0305 0.3461 0.049 Uiso 1 calc . . 1 R . .
C8 C 0.68072(19) 0.0022(3) 0.23409(16) 0.0476(7) Uani 1 d . . 1 . . .
H8A H 0.6581 -0.0329 0.1976 0.057 Uiso 1 calc . . 1 R . .
H8B H 0.7197 -0.0437 0.2529 0.057 Uiso 1 calc . . 1 R . .
C9 C 0.72063(17) 0.1017(3) 0.21260(15) 0.0483(8) Uani 1 d . . 1 . . .
H9A H 0.7564 0.1255 0.2456 0.058 Uiso 1 calc . . 1 R . .
H9B H 0.7515 0.0880 0.1747 0.058 Uiso 1 calc . . 1 R . .
C10 C 0.69166(18) 0.2676(3) 0.15643(16) 0.0478(7) Uani 1 d . . 1 . . .
H10A H 0.6890 0.2438 0.1128 0.057 Uiso 1 calc . . 1 R . .
H10B H 0.7466 0.2810 0.1664 0.057 Uiso 1 calc . . 1 R . .
C11 C 0.64563(18) 0.3675(3) 0.16255(17) 0.0508(8) Uani 1 d . . 1 . . .
H11A H 0.6602 0.4015 0.2020 0.061 Uiso 1 calc . . 1 R . .
H11B H 0.6599 0.4134 0.1279 0.061 Uiso 1 calc . . 1 R . .
C12 C 0.52295(18) 0.3628(2) 0.10912(15) 0.0415(7) Uani 1 d . . 1 . . .
H12 H 0.5530 0.3789 0.0735 0.050 Uiso 1 calc . . 1 R . .
C13 C 0.43847(17) 0.3530(2) 0.10023(13) 0.0363(6) Uani 1 d . . 1 . . .
C14 C 0.40918(19) 0.3781(2) 0.03999(14) 0.0412(6) Uani 1 d . . 1 . . .
H14 H 0.4436 0.3985 0.0079 0.049 Uiso 1 calc . . 1 R . .
C15 C 0.32909(18) 0.3726(2) 0.02824(14) 0.0425(7) Uani 1 d . . 1 . . .
C16 C 0.27633(18) 0.3419(3) 0.07413(15) 0.0440(7) Uani 1 d . . 1 . . .
H16 H 0.2226 0.3390 0.0652 0.053 Uiso 1 calc . . 1 R . .
C17 C 0.30394(18) 0.3155(2) 0.13333(15) 0.0433(7) Uani 1 d . . 1 . . .
H17 H 0.2684 0.2935 0.1642 0.052 Uiso 0.988(13) calc A 1 1 R . .
C18 C 0.38535(17) 0.3210(2) 0.14843(14) 0.0372(6) Uani 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.997(2) 4_655 ?
Zn1 O2 1.997(2) . ?
Zn1 O3 2.040(4) . ?
Zn1 N1 2.110(2) 4_655 ?
Zn1 N1 2.110(2) . ?
Zn2 O1 1.976(2) . ?
Zn2 O1 1.976(2) 4_655 ?
Zn2 O4 2.023(5) . ?
Zn2 N3 2.116(3) 4_655 ?
Zn2 N3 2.116(3) . ?
Cl3 O10 1.409(8) . ?
Cl3 O9 1.359(4) . ?
Cl3 O12 1.437(16) . ?
Cl3 O11B 1.475(10) . ?
Cl3 O11 1.391(5) . ?
O2 C1 1.307(3) . ?
O1 C18 1.301(4) . ?
O6 N4 1.220(5) . ?
O5 N4 1.208(5) . ?
O8 N5 1.227(4) . ?
O7 N5 1.210(4) . ?
N1 C7 1.279(4) . ?
N1 C8 1.464(4) . ?
N2 C9 1.490(4) . ?
N2 C10 1.480(4) . ?
N3 C11 1.466(4) . ?
N3 C12 1.283(4) . ?
N4 C4 1.447(4) . ?
N5 C15 1.442(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.399(4) . ?
C6 C7 1.443(4) . ?
C8 C9 1.518(5) . ?
C10 C11 1.509(5) . ?
C12 C13 1.449(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.418(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.374(5) . ?
C16 C17 1.374(4) . ?
C17 C18 1.417(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 132.84(13) 4_655 . ?
O2 Zn1 O3 113.58(7) 4_655 . ?
O2 Zn1 O3 113.58(7) . . ?
O2 Zn1 N1 87.49(9) . . ?
O2 Zn1 N1 90.18(9) 4_655 . ?
O2 Zn1 N1 90.18(9) . 4_655 ?
O2 Zn1 N1 87.49(9) 4_655 4_655 ?
O3 Zn1 N1 92.91(7) . 4_655 ?
O3 Zn1 N1 92.91(7) . . ?
N1 Zn1 N1 174.17(14) 4_655 . ?
O1 Zn2 O1 134.43(14) 4_655 . ?
O1 Zn2 O4 112.79(7) 4_655 . ?
O1 Zn2 O4 112.79(7) . . ?
O1 Zn2 N3 91.79(9) . 4_655 ?
O1 Zn2 N3 87.41(9) 4_655 4_655 ?
O1 Zn2 N3 87.41(9) . . ?
O1 Zn2 N3 91.79(9) 4_655 . ?
O4 Zn2 N3 91.03(7) . . ?
O4 Zn2 N3 91.03(7) . 4_655 ?
N3 Zn2 N3 177.94(15) . 4_655 ?
O10 Cl3 O12 81.8(11) . . ?
O10 Cl3 O11B 119.5(7) . . ?
O9 Cl3 O10 108.1(5) . . ?
O9 Cl3 O12 122.2(7) . . ?
O9 Cl3 O11B 103.2(5) . . ?
O9 Cl3 O11 113.3(3) . . ?
O12 Cl3 O11B 37.9(8) . . ?
O11 Cl3 O10 106.0(4) . . ?
O11 Cl3 O12 118.0(9) . . ?
O11 Cl3 O11B 107.0(6) . . ?
C1 O2 Zn1 131.00(18) . . ?
C18 O1 Zn2 124.74(19) . . ?
C7 N1 Zn1 125.31(19) . . ?
C7 N1 C8 116.3(3) . . ?
C8 N1 Zn1 118.2(2) . . ?
C10 N2 C9 113.9(2) . . ?
C11 N3 Zn2 117.6(2) . . ?
C12 N3 Zn2 121.4(2) . . ?
C12 N3 C11 118.5(3) . . ?
O6 N4 C4 117.8(4) . . ?
O5 N4 O6 123.0(3) . . ?
O5 N4 C4 119.2(4) . . ?
O8 N5 C15 117.8(3) . . ?
O7 N5 O8 122.7(3) . . ?
O7 N5 C15 119.5(3) . . ?
O2 C1 C2 119.1(2) . . ?
O2 C1 C6 123.0(3) . . ?
C2 C1 C6 117.9(3) . . ?
C3 C2 C1 121.8(3) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 N4 119.8(3) . . ?
C5 C4 N4 118.3(3) . . ?
C5 C4 C3 121.9(3) . . ?
C4 C5 C6 120.0(3) . . ?
C1 C6 C7 124.1(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 116.3(3) . . ?
N1 C7 C6 126.7(3) . . ?
N1 C8 C9 111.2(3) . . ?
N2 C9 C8 111.4(2) . . ?
N2 C10 C11 112.7(3) . . ?
N3 C11 C10 112.9(3) . . ?
N3 C12 C13 125.8(3) . . ?
C14 C13 C12 116.6(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 C12 124.1(3) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 N5 118.3(3) . . ?
C16 C15 N5 119.8(3) . . ?
C16 C15 C14 121.9(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C18 121.5(3) . . ?
O1 C18 C13 123.2(3) . . ?
O1 C18 C17 118.7(3) . . ?
C17 C18 C13 118.2(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.128 0.214 0.277 22.8 6.2 ?
2 0.128 0.786 0.777 22.8 5.8 ?
3 0.372 0.286 0.777 22.8 6.4 ?
4 0.372 0.714 0.277 22.8 6.7 ?
5 0.628 0.286 0.723 22.8 6.0 ?
6 0.628 0.714 0.223 22.8 6.3 ?
7 0.872 0.214 0.223 22.8 6.9 ?
8 0.872 0.786 0.723 22.8 6.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vk2nw
_database_code_depnum_ccdc_archive 'CCDC 1520196'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H54 N14 O22 Zn3, 0.5(H2 O2), 2(C3 H7 N O)'
_chemical_formula_sum            'C60 H71 N16 O25 Zn3'
_chemical_formula_weight         1612.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6376(11)
_cell_length_b                   13.3432(5)
_cell_length_c                   22.2182(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.285(3)
_cell_angle_gamma                90.00
_cell_volume                     6548.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112184
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6481
_reflns_number_total             8175
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+8.8891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H,H) groups
2. Others
 Sof(Zn0A)=Sof(H4AA)=Sof(H4AB)=0.5*(1-FVAR(2))
 Sof(Zn1)=Sof(H4BC)=Sof(H4BD)=0.5*FVAR(2)
 Fixed Sof: H13(0.5)
3.a Riding coordinates:
 O4(H4AA,H4AB), O4(H4BC,H4BD)
3.b Free rotating group:
 O13(H13)
3.c Rotating group:
 O5(H5A,H5B)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C20(H20A,H20B), C11(H11A,H11B), C19(H19A,H19B),
 C10(H10A,H10B)
3.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C23(H23), C26(H26), C14(H14), C16(H16), C5(H5), C25(H25), C3(H3),
 C2(H2), C17(H17), C21(H21), C7(H7), C28(H28)
3.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn0A Zn 0.5000 0.536(3) 0.2500 0.044(2) Uani 0.145(17) d . 3 2 S T P
Zn1 Zn 0.5000 0.4984(3) 0.2500 0.0215(5) Uani 0.855(17) d . 4 2 S T P
Zn2 Zn 0.624653(11) 0.955310(19) 0.315940(12) 0.01954(8) Uani 1 d . . 1 . . .
O5 O 0.55292(7) 0.89976(13) 0.22554(8) 0.0278(4) Uani 1 d . . 1 . . .
H5A H 0.5652 0.8896 0.1949 0.042 Uiso 1 d . . 1 GR . .
H5B H 0.5234 0.9428 0.2100 0.042 Uiso 1 d . . 1 GR . .
O13 O 0.5000 0.18554(19) 0.2500 0.0333(6) Uani 1 d . . 2 S T P
H13 H 0.5295 0.1455 0.2596 0.050 Uiso 0.50 d . . 1 G . .
O4 O 0.53630(10) 0.36685(15) 0.31819(10) 0.0463(5) Uani 1 d . . 1 . . .
H4AA H 0.5371 0.3182 0.2939 0.069 Uiso 0.073(9) d . 3 1 R . .
H4AB H 0.5128 0.3526 0.3357 0.069 Uiso 0.073(9) d . 3 1 R . .
H4BC H 0.5387 0.3166 0.2960 0.069 Uiso 0.427(9) d . 4 1 R . .
H4BD H 0.5128 0.3531 0.3358 0.069 Uiso 0.427(9) d . 4 1 R . .
O1 O 0.42431(8) 0.50542(15) 0.26417(9) 0.0338(4) Uani 1 d . . 1 . . .
O3 O 0.55545(7) 0.98820(13) 0.34226(8) 0.0239(3) Uani 1 d . . 1 . . .
O2 O 0.62080(8) 1.10071(12) 0.28541(8) 0.0264(4) Uani 1 d . . 1 . . .
O10 O 0.60252(10) 1.15179(18) 0.62502(9) 0.0505(6) Uani 1 d . . 1 . . .
O8 O 0.65680(9) 1.19815(16) 0.03248(9) 0.0413(5) Uani 1 d . . 1 . . .
O6 O 0.34083(12) 0.56019(17) 0.48746(12) 0.0554(6) Uani 1 d . . 1 . . .
O9 O 0.61951(11) 1.33726(15) 0.04520(10) 0.0453(5) Uani 1 d . . 1 . . .
O11 O 0.50714(10) 1.17736(16) 0.56908(10) 0.0453(5) Uani 1 d . . 1 . . .
O7 O 0.43235(11) 0.61675(19) 0.53947(11) 0.0560(6) Uani 1 d . . 1 . . .
N6 N 0.68060(8) 0.95877(14) 0.41883(9) 0.0215(4) Uani 1 d . . 1 . . .
N2 N 0.54489(9) 0.58341(15) 0.34020(10) 0.0239(4) Uani 1 d . . 1 . . .
N1 N 0.65259(8) 0.78769(14) 0.34338(9) 0.0218(4) Uani 1 d . . 1 . . .
N5 N 0.63866(9) 1.25304(16) 0.06426(10) 0.0277(4) Uani 1 d . . 1 . . .
N4 N 0.68516(8) 0.92902(15) 0.27240(9) 0.0233(4) Uani 1 d . . 1 . . .
N3 N 0.38998(13) 0.58341(18) 0.48882(13) 0.0417(6) Uani 1 d . . 1 . . .
N7 N 0.55583(11) 1.15014(17) 0.57202(11) 0.0337(5) Uani 1 d . . 1 . . .
C1 C 0.41702(11) 0.53187(17) 0.31537(12) 0.0250(5) Uani 1 d . . 1 . . .
C22 C 0.61305(10) 1.03614(17) 0.45796(11) 0.0214(4) Uani 1 d . . 1 . . .
C12 C 0.68857(10) 0.98417(18) 0.22703(11) 0.0229(5) Uani 1 d . . 1 . . .
H12 H 0.7099 0.9582 0.2050 0.028 Uiso 1 calc . . 1 R . .
C23 C 0.61141(11) 1.07652(18) 0.51493(11) 0.0255(5) Uani 1 d . . 1 . . .
H23 H 0.6467 1.0788 0.5550 0.031 Uiso 1 calc . . 1 R . .
C26 C 0.50526(11) 1.0690(2) 0.39685(12) 0.0320(6) Uani 1 d . . 1 . . .
H26 H 0.4693 1.0669 0.3575 0.038 Uiso 1 calc . . 1 R . .
C14 C 0.66544(10) 1.12377(18) 0.15029(11) 0.0232(5) Uani 1 d . . 1 . . .
H14 H 0.6846 1.0884 0.1290 0.028 Uiso 1 calc . . 1 R . .
C24 C 0.55808(11) 1.11323(18) 0.51270(12) 0.0261(5) Uani 1 d . . 1 . . .
C9 C 0.59835(10) 0.73570(18) 0.33915(12) 0.0265(5) Uani 1 d . . 1 . . .
H9A H 0.5672 0.7400 0.2932 0.032 Uiso 1 calc . . 1 R . .
H9B H 0.5836 0.7715 0.3670 0.032 Uiso 1 calc . . 1 R . .
C8 C 0.60628(11) 0.62488(18) 0.36027(12) 0.0269(5) Uani 1 d . . 1 . . .
H8A H 0.6265 0.5888 0.3381 0.032 Uiso 1 calc . . 1 R . .
H8B H 0.6304 0.6190 0.4084 0.032 Uiso 1 calc . . 1 R . .
C16 C 0.61471(11) 1.27403(18) 0.15925(12) 0.0267(5) Uani 1 d . . 1 . . .
H16 H 0.5994 1.3375 0.1434 0.032 Uiso 1 calc . . 1 R . .
C20 C 0.73127(10) 0.89023(18) 0.43513(12) 0.0254(5) Uani 1 d . . 1 . . .
H20A H 0.7576 0.8905 0.4830 0.031 Uiso 1 calc . . 1 R . .
H20B H 0.7548 0.9092 0.4116 0.031 Uiso 1 calc . . 1 R . .
C5 C 0.45401(12) 0.58752(18) 0.43177(12) 0.0291(5) Uani 1 d . . 1 . . .
H5 H 0.4852 0.6106 0.4715 0.035 Uiso 1 calc . . 1 R . .
C6 C 0.46463(11) 0.56994(17) 0.37626(12) 0.0252(5) Uani 1 d . . 1 . . .
C25 C 0.50469(11) 1.1093(2) 0.45297(13) 0.0326(6) Uani 1 d . . 1 . . .
H25 H 0.4688 1.1341 0.4515 0.039 Uiso 1 calc . . 1 R . .
C3 C 0.34925(12) 0.54087(19) 0.36861(14) 0.0326(6) Uani 1 d . . 1 . . .
H3 H 0.3109 0.5329 0.3663 0.039 Uiso 1 calc . . 1 R . .
C15 C 0.64014(10) 1.21632(17) 0.12590(11) 0.0228(5) Uani 1 d . . 1 . . .
C2 C 0.35840(12) 0.52304(19) 0.31346(13) 0.0296(5) Uani 1 d . . 1 . . .
H2 H 0.3257 0.5046 0.2735 0.036 Uiso 1 calc . . 1 R . .
C4 C 0.39725(13) 0.57091(18) 0.42828(13) 0.0314(6) Uani 1 d . . 1 . . .
C18 C 0.63212(10) 1.13760(17) 0.23846(11) 0.0223(5) Uani 1 d . . 1 . . .
C13 C 0.66254(9) 1.08292(18) 0.20660(11) 0.0209(4) Uani 1 d . . 1 . . .
C11 C 0.71277(11) 0.82927(19) 0.28316(13) 0.0289(5) Uani 1 d . . 1 . . .
H11A H 0.7516 0.8301 0.3226 0.035 Uiso 1 calc . . 1 R . .
H11B H 0.7196 0.8107 0.2449 0.035 Uiso 1 calc . . 1 R . .
C19 C 0.70271(10) 0.78667(18) 0.41225(11) 0.0241(5) Uani 1 d . . 1 . . .
H19A H 0.7336 0.7402 0.4139 0.029 Uiso 1 calc . . 1 R . .
H19B H 0.6875 0.7628 0.4431 0.029 Uiso 1 calc . . 1 R . .
C27 C 0.55856(10) 1.03026(17) 0.39617(11) 0.0223(5) Uani 1 d . . 1 . . .
C17 C 0.61250(11) 1.23687(18) 0.21505(12) 0.0271(5) Uani 1 d . . 1 . . .
H17 H 0.5978 1.2773 0.2387 0.032 Uiso 1 calc . . 1 R . .
C21 C 0.66928(10) 0.98950(17) 0.46659(11) 0.0222(4) Uani 1 d . . 1 . . .
H21 H 0.6994 0.9814 0.5102 0.027 Uiso 1 calc . . 1 R . .
C7 C 0.52480(11) 0.59442(18) 0.38394(12) 0.0265(5) Uani 1 d . . 1 . . .
H7 H 0.5516 0.6210 0.4251 0.032 Uiso 1 calc . . 1 R . .
C10 C 0.67125(11) 0.75291(18) 0.29252(12) 0.0270(5) Uani 1 d . . 1 . . .
H10A H 0.6357 0.7427 0.2502 0.032 Uiso 1 calc . . 1 R . .
H10B H 0.6922 0.6893 0.3064 0.032 Uiso 1 calc . . 1 R . .
O12 O 0.26390(9) 0.54510(16) 0.63432(10) 0.0420(5) Uani 1 d . . 1 . . .
N8 N 0.28714(10) 0.69686(17) 0.60515(11) 0.0322(5) Uani 1 d . . 1 . . .
C28 C 0.29411(12) 0.5990(2) 0.61580(13) 0.0335(6) Uani 1 d . . 1 . . .
H28 H 0.3246 0.5682 0.6086 0.040 Uiso 1 calc . . 1 R . .
C30 C 0.24322(14) 0.7523(3) 0.61839(16) 0.0472(7) Uani 1 d . . 1 . . .
H30A H 0.2211 0.7070 0.6329 0.071 Uiso 1 calc . . 1 GR . .
H30B H 0.2157 0.7858 0.5782 0.071 Uiso 1 calc . . 1 GR . .
H30C H 0.2637 0.8010 0.6529 0.071 Uiso 1 calc . . 1 GR . .
C29 C 0.32456(14) 0.7534(2) 0.58152(14) 0.0396(6) Uani 1 d . . 1 . . .
H29A H 0.3498 0.7992 0.6159 0.059 Uiso 1 calc . . 1 GR . .
H29B H 0.2990 0.7903 0.5419 0.059 Uiso 1 calc . . 1 GR . .
H29C H 0.3495 0.7081 0.5712 0.059 Uiso 1 calc . . 1 GR . .


_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
Zn0A O1 2.064(7) . ?
Zn0A O1 2.064(7) 2_655 ?
Zn0A N2 1.919(12) . ?
Zn0A N2 1.919(12) 2_655 ?
Zn1 O4 2.231(4) 2_655 ?
Zn1 O4 2.231(4) . ?
Zn1 O1 2.0264(17) 2_655 ?
Zn1 O1 2.0263(17) . ?
Zn1 N2 2.136(3) 2_655 ?
Zn1 N2 2.136(3) . ?
Zn2 O5 2.1362(16) . ?
Zn2 O3 2.0796(15) . ?
Zn2 O2 2.0435(16) . ?
Zn2 N6 2.0826(18) . ?
Zn2 N1 2.3400(19) . ?
Zn2 N4 2.1349(18) . ?
O1 C1 1.277(3) . ?
O3 C27 1.294(3) . ?
O2 C18 1.291(3) . ?
O10 N7 1.229(3) . ?
O8 N5 1.231(3) . ?
O6 N3 1.237(3) . ?
O9 N5 1.220(3) . ?
O11 N7 1.227(3) . ?
O7 N3 1.230(3) . ?
N6 C20 1.458(3) . ?
N6 C21 1.278(3) . ?
N2 C8 1.482(3) . ?
N2 C7 1.280(3) . ?
N1 C9 1.471(3) . ?
N1 C19 1.481(3) . ?
N1 C10 1.471(3) . ?
N5 C15 1.440(3) . ?
N4 C12 1.281(3) . ?
N4 C11 1.466(3) . ?
N3 C4 1.443(3) . ?
N7 C24 1.431(3) . ?
C1 C6 1.435(3) . ?
C1 C2 1.431(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.436(3) . ?
C22 C21 1.452(3) . ?
C12 C13 1.448(3) . ?
C23 C24 1.382(3) . ?
C26 C25 1.364(3) . ?
C26 C27 1.418(3) . ?
C14 C15 1.381(3) . ?
C14 C13 1.395(3) . ?
C24 C25 1.396(3) . ?
C9 C8 1.537(3) . ?
C16 C15 1.395(3) . ?
C16 C17 1.359(3) . ?
C20 C19 1.532(3) . ?
C5 C6 1.389(3) . ?
C5 C4 1.384(4) . ?
C6 C7 1.452(3) . ?
C3 C2 1.361(4) . ?
C3 C4 1.389(4) . ?
C18 C13 1.437(3) . ?
C18 C17 1.427(3) . ?
C11 C10 1.522(3) . ?
O12 C28 1.229(3) . ?
N8 C28 1.325(3) . ?
N8 C30 1.445(3) . ?
N8 C29 1.458(3) . ?

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 Zn0A O1 157.5(19) . 2_655 ?
N2 Zn0A O1 94.73(15) . 2_655 ?
N2 Zn0A O1 92.71(15) . . ?
N2 Zn0A O1 94.73(15) 2_655 . ?
N2 Zn0A O1 92.71(15) 2_655 2_655 ?
N2 Zn0A N2 141(2) . 2_655 ?
O4 Zn1 O4 76.23(16) 2_655 . ?
O1 Zn1 O4 91.28(11) 2_655 . ?
O1 Zn1 O4 92.90(12) 2_655 2_655 ?
O1 Zn1 O4 92.90(12) . . ?
O1 Zn1 O4 91.28(12) . 2_655 ?
O1 Zn1 O1 174.7(2) . 2_655 ?
O1 Zn1 N2 89.51(10) 2_655 . ?
O1 Zn1 N2 87.67(9) 2_655 2_655 ?
O1 Zn1 N2 89.51(10) . 2_655 ?
O1 Zn1 N2 87.67(9) . . ?
N2 Zn1 O4 160.11(17) . 2_655 ?
N2 Zn1 O4 83.99(8) 2_655 2_655 ?
N2 Zn1 O4 160.11(17) 2_655 . ?
N2 Zn1 O4 83.99(8) . . ?
N2 Zn1 N2 115.8(2) . 2_655 ?
O5 Zn2 N1 86.49(7) . . ?
O3 Zn2 O5 84.13(6) . . ?
O3 Zn2 N6 85.02(7) . . ?
O3 Zn2 N1 108.16(7) . . ?
O3 Zn2 N4 170.40(7) . . ?
O2 Zn2 O5 96.88(7) . . ?
O2 Zn2 O3 88.26(7) . . ?
O2 Zn2 N6 104.72(7) . . ?
O2 Zn2 N1 163.52(7) . . ?
O2 Zn2 N4 86.83(7) . . ?
N6 Zn2 O5 155.46(7) . . ?
N6 Zn2 N1 76.11(7) . . ?
N6 Zn2 N4 104.21(7) . . ?
N4 Zn2 O5 88.27(7) . . ?
N4 Zn2 N1 77.12(7) . . ?
Zn1 O1 Zn0A 13.9(8) . . ?
C1 O1 Zn0A 125.1(5) . . ?
C1 O1 Zn1 130.78(17) . . ?
C27 O3 Zn2 129.20(14) . . ?
C18 O2 Zn2 129.45(15) . . ?
C20 N6 Zn2 109.66(14) . . ?
C21 N6 Zn2 129.54(16) . . ?
C21 N6 C20 118.21(19) . . ?
Zn0A N2 Zn1 12.7(9) . . ?
C8 N2 Zn0A 118.6(3) . . ?
C8 N2 Zn1 121.07(15) . . ?
C7 N2 Zn0A 126.4(2) . . ?
C7 N2 Zn1 124.04(17) . . ?
C7 N2 C8 114.5(2) . . ?
C9 N1 Zn2 106.26(13) . . ?
C9 N1 C19 112.33(18) . . ?
C19 N1 Zn2 107.01(14) . . ?
C10 N1 Zn2 104.92(13) . . ?
C10 N1 C9 112.72(19) . . ?
C10 N1 C19 112.92(18) . . ?
O8 N5 C15 118.7(2) . . ?
O9 N5 O8 122.1(2) . . ?
O9 N5 C15 119.1(2) . . ?
C12 N4 Zn2 124.38(16) . . ?
C12 N4 C11 117.56(19) . . ?
C11 N4 Zn2 116.25(14) . . ?
O6 N3 C4 118.2(3) . . ?
O7 N3 O6 122.5(2) . . ?
O7 N3 C4 119.3(2) . . ?
O10 N7 C24 119.1(2) . . ?
O11 N7 O10 121.6(2) . . ?
O11 N7 C24 119.2(2) . . ?
O1 C1 C6 124.0(2) . . ?
O1 C1 C2 119.3(2) . . ?
C2 C1 C6 116.7(2) . . ?
C23 C22 C27 119.9(2) . . ?
C23 C22 C21 117.1(2) . . ?
C27 C22 C21 122.4(2) . . ?
N4 C12 C13 126.5(2) . . ?
C24 C23 C22 120.9(2) . . ?
C25 C26 C27 122.6(2) . . ?
C15 C14 C13 120.5(2) . . ?
C23 C24 N7 120.8(2) . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 N7 119.0(2) . . ?
N1 C9 C8 116.43(19) . . ?
N2 C8 C9 107.01(19) . . ?
C17 C16 C15 119.5(2) . . ?
N6 C20 C19 105.47(18) . . ?
C4 C5 C6 120.4(2) . . ?
C1 C6 C7 123.8(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 116.2(2) . . ?
C26 C25 C24 119.8(2) . . ?
C2 C3 C4 120.0(2) . . ?
C14 C15 N5 119.6(2) . . ?
C14 C15 C16 121.1(2) . . ?
C16 C15 N5 119.3(2) . . ?
C3 C2 C1 121.8(2) . . ?
C5 C4 N3 118.0(3) . . ?
C5 C4 C3 120.8(2) . . ?
C3 C4 N3 121.2(2) . . ?
O2 C18 C13 123.4(2) . . ?
O2 C18 C17 119.3(2) . . ?
C17 C18 C13 117.3(2) . . ?
C14 C13 C12 116.4(2) . . ?
C14 C13 C18 119.2(2) . . ?
C18 C13 C12 124.3(2) . . ?
N4 C11 C10 109.80(18) . . ?
N1 C19 C20 112.64(18) . . ?
O3 C27 C22 123.8(2) . . ?
O3 C27 C26 119.5(2) . . ?
C26 C27 C22 116.6(2) . . ?
C16 C17 C18 121.8(2) . . ?
N6 C21 C22 125.0(2) . . ?
N2 C7 C6 127.1(2) . . ?
N1 C10 C11 110.6(2) . . ?
C28 N8 C30 121.2(2) . . ?
C28 N8 C29 121.5(2) . . ?
C30 N8 C29 117.3(2) . . ?
O12 C28 N8 125.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vk59b
_database_code_depnum_ccdc_archive 'CCDC 1520197'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2016-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H48 N14 O18 Zn3, 3(C2 H3 N)'
_chemical_formula_sum            'C60 H57 N17 O18 Zn3'
_chemical_formula_weight         1500.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.0830(9)
_cell_length_b                   14.4192(9)
_cell_length_c                   18.1214(12)
_cell_angle_alpha                82.062(2)
_cell_angle_beta                 80.733(2)
_cell_angle_gamma                67.905(2)
_cell_volume                     3353.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.48
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            141538
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                13947
_reflns_number_total             16708
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+1.6013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O18B) = Uanis(O18A)
3. Others
 Sof(O18B)=1-FVAR(1)
 Sof(O18A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C10(H10A,H10B), C37(H37A,H37B), C1(H1A,H1B), C38(H38A,H38B),
 C28(H28A,H28B), C29(H29A,H29B), C47(H47A,H47B), C11(H11A,H11B), C46(H46A,H46B),
  C19(H19A,H19B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C36(H36), C39(H39), C42(H42), C45(H45), C34(H34), C6(H6),
 C26(H26), C51(H51), C23(H23), C30(H30), C7(H7), C3(H3), C12(H12), C16(H16),
 C33(H33), C9(H9), C25(H25), C52(H52), C43(H43), C48(H48), C21(H21), C54(H54)
4.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn2 Zn 0.178661(14) 0.322160(14) 0.744966(10) 0.02167(6) Uani 1 d . . .
Zn3 Zn 0.243867(15) 0.427465(15) 0.848463(11) 0.02194(6) Uani 1 d . . .
Zn1 Zn 0.116961(16) 0.208788(15) 0.646880(11) 0.02368(6) Uani 1 d . . .
O3 O 0.19198(10) 0.31944(9) 0.62815(7) 0.0267(3) Uani 1 d . . .
O4 O 0.15543(10) 0.32719(9) 0.86254(6) 0.0250(2) Uani 1 d . . .
O1 O 0.21360(10) 0.16945(9) 0.73586(7) 0.0261(3) Uani 1 d . . .
O2 O 0.03560(9) 0.31990(9) 0.72851(7) 0.0256(3) Uani 1 d . . .
O6 O 0.14494(9) 0.47568(9) 0.75798(7) 0.0249(2) Uani 1 d . . .
N8 N 0.31293(13) 0.52525(12) 0.94987(9) 0.0297(3) Uani 1 d . . .
N1 N 0.05673(13) 0.09590(13) 0.54736(10) 0.0328(3) Uani 1 d . . .
N2 N 0.05307(12) 0.10551(12) 0.70410(9) 0.0283(3) Uani 1 d . . .
O5 O 0.31950(9) 0.32122(9) 0.76485(7) 0.0252(3) Uani 1 d . . .
N11 N 0.34036(12) 0.50372(11) 0.79530(8) 0.0243(3) Uani 1 d . . .
N13 N 0.12092(12) 0.53529(12) 0.90929(8) 0.0263(3) Uani 1 d . . .
O15 O 0.05267(14) 0.00128(13) 1.08578(10) 0.0521(4) Uani 1 d . . .
N6 N 0.23799(12) 0.12592(11) 0.57158(9) 0.0272(3) Uani 1 d . . .
N4 N -0.00079(12) 0.29948(12) 0.58129(8) 0.0268(3) Uani 1 d . . .
N9 N 0.32181(11) 0.32823(11) 0.93551(8) 0.0251(3) Uani 1 d . . .
N10 N 0.10804(14) 0.04667(13) 1.09300(10) 0.0354(4) Uani 1 d . . .
O7 O -0.42064(12) 0.60592(13) 0.71119(10) 0.0492(4) Uani 1 d . . .
O11 O 0.57604(14) 0.26920(15) 0.39051(11) 0.0578(5) Uani 1 d . . .
O16 O 0.15645(16) 0.02935(15) 1.14676(10) 0.0585(5) Uani 1 d . . .
N3 N 0.27685(17) -0.13374(14) 0.96733(11) 0.0469(5) Uani 1 d . . .
C31 C 0.20798(13) 0.23241(13) 0.97717(9) 0.0233(3) Uani 1 d . . .
C40 C 0.45799(13) 0.37628(14) 0.71243(10) 0.0258(3) Uani 1 d . . .
C4 C 0.17195(14) 0.03108(13) 0.80004(10) 0.0264(4) Uani 1 d . . .
C17 C -0.09963(14) 0.43719(14) 0.79961(9) 0.0266(4) Uani 1 d . . .
H17 H -0.0593 0.4236 0.8385 0.032 Uiso 1 calc . . R
C14 C -0.22103(14) 0.48004(14) 0.68362(10) 0.0280(4) Uani 1 d . . .
H14 H -0.2626 0.4957 0.6453 0.034 Uiso 1 calc . . R
N12 N 0.68364(14) 0.25984(16) 0.57423(13) 0.0499(5) Uani 1 d . . .
C36 C 0.19397(14) 0.16159(13) 1.03432(10) 0.0257(3) Uani 1 d . . .
H36 H 0.2362 0.1402 1.0725 0.031 Uiso 1 calc . . R
N7 N 0.52285(15) 0.34276(16) 0.42480(10) 0.0438(4) Uani 1 d . . .
C13 C -0.12063(13) 0.40980(13) 0.67440(10) 0.0245(3) Uani 1 d . . .
C20 C 0.24167(16) 0.02513(14) 0.56057(12) 0.0341(4) Uani 1 d . . .
H20A H 0.2306 -0.0103 0.6088 0.041 Uiso 1 calc . . R
H20B H 0.3089 -0.0133 0.5359 0.041 Uiso 1 calc . . R
C39 C 0.41958(14) 0.47067(13) 0.74740(10) 0.0257(3) Uani 1 d . . .
H39 H 0.4576 0.5121 0.7330 0.031 Uiso 1 calc . . R
C42 C 0.44974(14) 0.22194(14) 0.67875(11) 0.0295(4) Uani 1 d . . .
H42 H 0.4167 0.1761 0.6833 0.035 Uiso 1 calc . . R
O12 O 0.54413(15) 0.41890(15) 0.41965(11) 0.0596(5) Uani 1 d . . .
C50 C 0.05748(13) 0.54967(13) 0.75242(10) 0.0242(3) Uani 1 d . . .
N5 N -0.36472(13) 0.59613(13) 0.75936(10) 0.0381(4) Uani 1 d . . .
C10 C -0.00660(17) 0.17875(16) 0.50067(11) 0.0371(5) Uani 1 d . . .
H10A H -0.0789 0.1910 0.5177 0.045 Uiso 1 calc . . R
H10B H 0.0072 0.1610 0.4493 0.045 Uiso 1 calc . . R
C45 C 0.54942(14) 0.35793(15) 0.66484(11) 0.0322(4) Uani 1 d . . .
H45 H 0.5838 0.4027 0.6597 0.039 Uiso 1 calc . . R
C27 C 0.26594(14) 0.32561(13) 0.57693(9) 0.0254(3) Uani 1 d . . .
C35 C 0.11795(14) 0.12318(13) 1.03451(10) 0.0271(4) Uani 1 d . . .
C34 C 0.05440(14) 0.15186(14) 0.97755(11) 0.0293(4) Uani 1 d . . .
H34 H 0.0042 0.1244 0.9780 0.035 Uiso 1 calc . . R
C37 C 0.36689(16) 0.58029(15) 0.89783(11) 0.0327(4) Uani 1 d . . .
H37A H 0.4403 0.5411 0.8918 0.039 Uiso 1 calc . . R
H37B H 0.3567 0.6431 0.9173 0.039 Uiso 1 calc . . R
C6 C 0.30635(15) 0.07759(14) 0.83575(11) 0.0301(4) Uani 1 d . . .
H6 H 0.3464 0.1175 0.8280 0.036 Uiso 1 calc . . R
C49 C 0.00476(15) 0.61237(14) 0.81197(11) 0.0305(4) Uani 1 d . . .
C41 C 0.40537(13) 0.30753(13) 0.72065(9) 0.0231(3) Uani 1 d . . .
C1 C 0.00387(18) 0.04406(17) 0.60242(13) 0.0401(5) Uani 1 d . . .
H1A H 0.0505 -0.0241 0.6136 0.048 Uiso 1 calc . . R
H1B H -0.0542 0.0407 0.5820 0.048 Uiso 1 calc . . R
C26 C 0.29313(16) 0.41244(15) 0.56761(11) 0.0328(4) Uani 1 d . . .
H26 H 0.2545 0.4659 0.5964 0.039 Uiso 1 calc . . R
C22 C 0.32322(14) 0.24762(14) 0.52904(10) 0.0282(4) Uani 1 d . . .
C15 C -0.25871(14) 0.52627(14) 0.74932(11) 0.0293(4) Uani 1 d . . .
C51 C 0.01016(15) 0.56930(15) 0.68574(10) 0.0315(4) Uani 1 d . . .
H51 H 0.0436 0.5300 0.6460 0.038 Uiso 1 calc . . R
O8 O -0.39441(14) 0.64183(15) 0.81614(10) 0.0609(5) Uani 1 d . . .
O9 O 0.22434(17) -0.18646(13) 0.97645(11) 0.0615(5) Uani 1 d . . .
C23 C 0.40620(15) 0.25593(16) 0.47894(11) 0.0331(4) Uani 1 d . . .
H23 H 0.4448 0.2042 0.4487 0.040 Uiso 1 calc . . R
C32 C 0.14406(13) 0.26359(13) 0.91789(9) 0.0223(3) Uani 1 d . . .
C8 C 0.26415(16) -0.05810(14) 0.90420(11) 0.0343(4) Uani 1 d . . .
C30 C 0.29591(14) 0.26189(14) 0.97889(10) 0.0263(3) Uani 1 d . . .
H30 H 0.3382 0.2283 1.0161 0.032 Uiso 1 calc . . R
C38 C 0.32515(16) 0.60115(14) 0.82240(10) 0.0296(4) Uani 1 d . . .
H38A H 0.2523 0.6426 0.8279 0.035 Uiso 1 calc . . R
H38B H 0.3615 0.6366 0.7867 0.035 Uiso 1 calc . . R
C28 C 0.37898(16) 0.43850(16) 0.99335(11) 0.0351(4) Uani 1 d . . .
H28A H 0.3414 0.4286 1.0417 0.042 Uiso 1 calc . . R
H28B H 0.4391 0.4511 1.0021 0.042 Uiso 1 calc . . R
O10 O 0.3370(2) -0.14034(19) 1.01086(13) 0.0874(8) Uani 1 d . . .
C7 C 0.32276(16) 0.00281(15) 0.89342(11) 0.0344(4) Uani 1 d . . .
H7 H 0.3724 -0.0070 0.9249 0.041 Uiso 1 calc . . R
C3 C 0.08603(15) 0.04279(14) 0.75989(10) 0.0293(4) Uani 1 d . . .
H3 H 0.0507 -0.0006 0.7768 0.035 Uiso 1 calc . . R
C18 C -0.05760(13) 0.38547(13) 0.73369(9) 0.0222(3) Uani 1 d . . .
C24 C 0.43166(16) 0.34027(17) 0.47384(11) 0.0353(4) Uani 1 d . . .
C12 C -0.08510(14) 0.37023(14) 0.60099(10) 0.0272(4) Uani 1 d . . .
H12 H -0.1290 0.4000 0.5642 0.033 Uiso 1 calc . . R
O13 O 0.71280(16) 0.19239(17) 0.53211(14) 0.0805(7) Uani 1 d . . .
C16 C -0.19737(15) 0.50612(14) 0.80718(10) 0.0299(4) Uani 1 d . . .
H16 H -0.2232 0.5396 0.8506 0.036 Uiso 1 calc . . R
C29 C 0.41351(14) 0.34410(15) 0.95202(11) 0.0315(4) Uani 1 d . . .
H29A H 0.4564 0.3513 0.9056 0.038 Uiso 1 calc . . R
H29B H 0.4540 0.2866 0.9827 0.038 Uiso 1 calc . . R
C33 C 0.06711(14) 0.22133(14) 0.92072(10) 0.0270(4) Uani 1 d . . .
H33 H 0.0241 0.2413 0.8830 0.032 Uiso 1 calc . . R
C44 C 0.58990(15) 0.27404(16) 0.62508(12) 0.0362(4) Uani 1 d . . .
C9 C 0.19037(16) -0.04485(14) 0.85846(11) 0.0308(4) Uani 1 d . . .
H9 H 0.1525 -0.0868 0.8665 0.037 Uiso 1 calc . . R
C47 C 0.13338(15) 0.54066(16) 0.98765(10) 0.0318(4) Uani 1 d . . .
H47A H 0.1534 0.4739 1.0137 0.038 Uiso 1 calc . . R
H47B H 0.0683 0.5823 1.0132 0.038 Uiso 1 calc . . R
C25 C 0.37462(17) 0.41977(16) 0.51755(11) 0.0358(4) Uani 1 d . . .
H25 H 0.3915 0.4769 0.5129 0.043 Uiso 1 calc . . R
C5 C 0.23008(13) 0.09546(13) 0.78788(10) 0.0241(3) Uani 1 d . . .
C11 C 0.01482(16) 0.27395(16) 0.50326(10) 0.0335(4) Uani 1 d . . .
H11A H 0.0853 0.2641 0.4818 0.040 Uiso 1 calc . . R
H11B H -0.0311 0.3289 0.4737 0.040 Uiso 1 calc . . R
C46 C 0.21556(16) 0.58479(16) 0.98901(11) 0.0334(4) Uani 1 d . . .
H46A H 0.1933 0.6529 0.9655 0.040 Uiso 1 calc . . R
H46B H 0.2244 0.5872 1.0406 0.040 Uiso 1 calc . . R
C52 C -0.08349(17) 0.64460(17) 0.67812(12) 0.0397(5) Uani 1 d . . .
H52 H -0.1134 0.6558 0.6340 0.048 Uiso 1 calc . . R
C43 C 0.54012(15) 0.20514(15) 0.63169(12) 0.0354(4) Uani 1 d . . .
H43 H 0.5679 0.1488 0.6046 0.043 Uiso 1 calc . . R
O14 O 0.72982(15) 0.31683(18) 0.57247(14) 0.0753(7) Uani 1 d . . .
C48 C 0.03855(15) 0.59957(15) 0.88539(11) 0.0321(4) Uani 1 d . . .
H48 H -0.0054 0.6439 0.9196 0.039 Uiso 1 calc . . R
N16 N 0.4951(2) 0.9895(2) 0.61802(18) 0.0746(7) Uani 1 d . . .
C19 C 0.15813(16) 0.03596(16) 0.51267(13) 0.0381(5) Uani 1 d . . .
H19A H 0.1721 0.0677 0.4635 0.046 Uiso 1 calc . . R
H19B H 0.1591 -0.0301 0.5062 0.046 Uiso 1 calc . . R
O17 O -0.2705(2) 0.7938(2) 0.67140(18) 0.1157(11) Uani 1 d A . .
C2 C -0.03474(16) 0.09712(17) 0.67459(12) 0.0354(4) Uani 1 d . . .
H2A H -0.0856 0.1635 0.6646 0.042 Uiso 1 calc . . R
H2B H -0.0672 0.0593 0.7114 0.042 Uiso 1 calc . . R
C53 C -0.13329(17) 0.70420(17) 0.73741(15) 0.0465(5) Uani 1 d A . .
C21 C 0.30837(15) 0.15257(14) 0.53201(11) 0.0305(4) Uani 1 d . . .
H21 H 0.3561 0.1054 0.5013 0.037 Uiso 1 calc . . R
C54 C -0.09031(17) 0.68923(17) 0.80244(14) 0.0441(5) Uani 1 d . . .
H54 H -0.1247 0.7306 0.8409 0.053 Uiso 1 calc . . R
C57 C 0.4672(3) 0.8655(2) 0.72681(19) 0.0754(9) Uani 1 d . . .
H57A H 0.4845 0.8013 0.7082 0.113 Uiso 1 calc . . GR
H57B H 0.3963 0.8891 0.7483 0.113 Uiso 1 calc . . GR
H57C H 0.5106 0.8591 0.7645 0.113 Uiso 1 calc . . GR
C59 C 0.2006(2) 0.6936(3) 0.6430(2) 0.0760(10) Uani 1 d . . .
H59A H 0.2022 0.7300 0.5945 0.114 Uiso 1 calc . . GR
H59B H 0.1677 0.6463 0.6422 0.114 Uiso 1 calc . . GR
H59C H 0.2698 0.6584 0.6550 0.114 Uiso 1 calc . . GR
C56 C 0.3040(2) 0.6817(2) 0.15457(16) 0.0545(6) Uani 1 d . . .
N15 N 0.3760(2) 0.6129(2) 0.1445(2) 0.0975(11) Uani 1 d . . .
C55 C 0.2093(3) 0.7670(2) 0.1657(2) 0.0855(12) Uani 1 d . . .
H55A H 0.1742 0.7827 0.1218 0.128 Uiso 1 calc . . GR
H55B H 0.2247 0.8237 0.1745 0.128 Uiso 1 calc . . GR
H55C H 0.1660 0.7513 0.2082 0.128 Uiso 1 calc . . GR
N14 N -0.2353(2) 0.7807(2) 0.73162(19) 0.0791(9) Uani 1 d . . .
C58 C 0.4826(2) 0.9357(2) 0.66638(18) 0.0562(7) Uani 1 d . . .
C60 C 0.1443(4) 0.7619(3) 0.6980(3) 0.0972(15) Uani 1 d . . .
N17 N 0.0961(5) 0.8126(3) 0.7466(4) 0.163(2) Uani 1 d . . .
O18B O -0.2845(4) 0.8257(3) 0.7895(4) 0.0817(16) Uani 0.834(14) d A 2 .
O18A O -0.2536(17) 0.8502(18) 0.7564(17) 0.0817(16) Uani 0.166(14) d A 1 .


_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
Zn2 Zn3 3.0094(3) . ?
Zn2 Zn1 2.9925(3) . ?
Zn2 O3 2.0994(12) . ?
Zn2 O4 2.1100(12) . ?
Zn2 O1 2.0921(12) . ?
Zn2 O2 2.0963(12) . ?
Zn2 O6 2.1210(12) . ?
Zn2 O5 2.0670(12) . ?
Zn3 O4 2.2039(12) . ?
Zn3 O6 2.1920(12) . ?
Zn3 O5 2.1613(12) . ?
Zn3 N11 2.0961(14) . ?
Zn3 N13 2.1127(15) . ?
Zn3 N9 2.1197(15) . ?
Zn1 O3 2.1864(12) . ?
Zn1 O1 2.1557(12) . ?
Zn1 O2 2.1899(12) . ?
Zn1 N2 2.0937(15) . ?
Zn1 N6 2.0890(15) . ?
Zn1 N4 2.1088(16) . ?
O3 C27 1.300(2) . ?
O4 C32 1.295(2) . ?
O1 C5 1.299(2) . ?
O2 C18 1.295(2) . ?
O6 C50 1.299(2) . ?
N8 C37 1.453(2) . ?
N8 C28 1.463(3) . ?
N8 C46 1.446(3) . ?
N1 C10 1.449(3) . ?
N1 C1 1.443(3) . ?
N1 C19 1.454(3) . ?
N2 C3 1.280(2) . ?
N2 C2 1.474(2) . ?
O5 C41 1.302(2) . ?
N11 C39 1.276(2) . ?
N11 C38 1.480(2) . ?
N13 C47 1.475(2) . ?
N13 C48 1.278(3) . ?
O15 N10 1.222(2) . ?
N6 C20 1.475(2) . ?
N6 C21 1.275(2) . ?
N4 C12 1.277(2) . ?
N4 C11 1.472(2) . ?
N9 C30 1.276(2) . ?
N9 C29 1.475(2) . ?
N10 O16 1.223(2) . ?
N10 C35 1.451(2) . ?
O7 N5 1.227(2) . ?
O11 N7 1.228(3) . ?
N3 O9 1.225(3) . ?
N3 C8 1.451(3) . ?
N3 O10 1.217(3) . ?
C31 C36 1.396(2) . ?
C31 C32 1.428(2) . ?
C31 C30 1.458(2) . ?
C40 C39 1.456(2) . ?
C40 C45 1.386(2) . ?
C40 C41 1.425(2) . ?
C4 C3 1.455(3) . ?
C4 C9 1.393(3) . ?
C4 C5 1.427(2) . ?
C17 C18 1.421(2) . ?
C17 C16 1.360(3) . ?
C14 C13 1.395(3) . ?
C14 C15 1.376(3) . ?
N12 O13 1.225(3) . ?
N12 C44 1.446(3) . ?
N12 O14 1.220(3) . ?
C36 C35 1.377(3) . ?
N7 O12 1.230(3) . ?
N7 C24 1.449(3) . ?
C13 C18 1.426(2) . ?
C13 C12 1.458(2) . ?
C20 C19 1.522(3) . ?
C42 C41 1.420(2) . ?
C42 C43 1.372(3) . ?
C50 C49 1.428(3) . ?
C50 C51 1.417(3) . ?
N5 C15 1.452(2) . ?
N5 O8 1.229(2) . ?
C10 C11 1.520(3) . ?
C45 C44 1.377(3) . ?
C27 C26 1.423(3) . ?
C27 C22 1.425(2) . ?
C35 C34 1.392(3) . ?
C34 C33 1.373(3) . ?
C37 C38 1.522(3) . ?
C6 C7 1.374(3) . ?
C6 C5 1.415(3) . ?
C49 C48 1.449(3) . ?
C49 C54 1.399(3) . ?
C1 C2 1.525(3) . ?
C26 C25 1.371(3) . ?
C22 C23 1.392(3) . ?
C22 C21 1.455(3) . ?
C15 C16 1.396(3) . ?
C51 C52 1.370(3) . ?
C23 C24 1.379(3) . ?
C32 C33 1.421(2) . ?
C8 C7 1.392(3) . ?
C8 C9 1.374(3) . ?
C28 C29 1.522(3) . ?
C24 C25 1.393(3) . ?
C44 C43 1.399(3) . ?
C47 C46 1.521(3) . ?
C52 C53 1.394(3) . ?
N16 C58 1.125(4) . ?
O17 N14 1.232(4) . ?
C53 C54 1.365(3) . ?
C53 N14 1.455(3) . ?
C57 C58 1.432(5) . ?
C59 C60 1.422(6) . ?
C56 N15 1.131(4) . ?
C56 C55 1.442(5) . ?
N14 O18B 1.272(6) . ?
N14 O18A 1.08(2) . ?
C60 N17 1.175(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
Zn1 Zn2 Zn3 177.342(9) . . ?
O3 Zn2 Zn3 135.09(3) . . ?
O3 Zn2 Zn1 46.92(3) . . ?
O3 Zn2 O4 176.48(5) . . ?
O3 Zn2 O6 102.86(5) . . ?
O4 Zn2 Zn3 47.06(3) . . ?
O4 Zn2 Zn1 131.06(3) . . ?
O4 Zn2 O6 76.94(5) . . ?
O1 Zn2 Zn3 131.37(3) . . ?
O1 Zn2 Zn1 46.08(3) . . ?
O1 Zn2 O3 79.01(5) . . ?
O1 Zn2 O4 101.23(5) . . ?
O1 Zn2 O2 77.97(5) . . ?
O1 Zn2 O6 178.00(5) . . ?
O2 Zn2 Zn3 133.52(3) . . ?
O2 Zn2 Zn1 47.02(3) . . ?
O2 Zn2 O3 77.26(5) . . ?
O2 Zn2 O4 99.34(5) . . ?
O2 Zn2 O6 103.04(5) . . ?
O6 Zn2 Zn3 46.73(3) . . ?
O6 Zn2 Zn1 135.80(3) . . ?
O5 Zn2 Zn3 45.90(3) . . ?
O5 Zn2 Zn1 133.44(3) . . ?
O5 Zn2 O3 104.46(5) . . ?
O5 Zn2 O4 78.97(5) . . ?
O5 Zn2 O1 101.10(5) . . ?
O5 Zn2 O2 177.91(5) . . ?
O5 Zn2 O6 77.83(5) . . ?
O4 Zn3 Zn2 44.50(3) . . ?
O6 Zn3 Zn2 44.79(3) . . ?
O6 Zn3 O4 73.56(5) . . ?
O5 Zn3 Zn2 43.38(3) . . ?
O5 Zn3 O4 74.95(5) . . ?
O5 Zn3 O6 74.36(5) . . ?
N11 Zn3 Zn2 114.51(4) . . ?
N11 Zn3 O4 158.63(5) . . ?
N11 Zn3 O6 93.17(5) . . ?
N11 Zn3 O5 85.48(5) . . ?
N11 Zn3 N13 105.14(6) . . ?
N11 Zn3 N9 106.66(6) . . ?
N13 Zn3 Zn2 114.73(4) . . ?
N13 Zn3 O4 90.67(5) . . ?
N13 Zn3 O6 85.27(5) . . ?
N13 Zn3 O5 157.63(5) . . ?
N13 Zn3 N9 102.08(6) . . ?
N9 Zn3 Zn2 112.60(4) . . ?
N9 Zn3 O4 83.35(5) . . ?
N9 Zn3 O6 155.91(5) . . ?
N9 Zn3 O5 93.33(5) . . ?
O3 Zn1 Zn2 44.53(3) . . ?
O3 Zn1 O2 73.53(5) . . ?
O1 Zn1 Zn2 44.35(3) . . ?
O1 Zn1 O3 75.77(5) . . ?
O1 Zn1 O2 74.65(5) . . ?
O2 Zn1 Zn2 44.45(3) . . ?
N2 Zn1 Zn2 115.09(4) . . ?
N2 Zn1 O3 159.46(5) . . ?
N2 Zn1 O1 86.16(5) . . ?
N2 Zn1 O2 92.52(5) . . ?
N2 Zn1 N4 101.42(6) . . ?
N6 Zn1 Zn2 114.02(4) . . ?
N6 Zn1 O3 85.79(5) . . ?
N6 Zn1 O1 92.47(5) . . ?
N6 Zn1 O2 157.68(5) . . ?
N6 Zn1 N2 104.94(6) . . ?
N6 Zn1 N4 105.75(6) . . ?
N4 Zn1 Zn2 114.30(4) . . ?
N4 Zn1 O3 92.14(5) . . ?
N4 Zn1 O1 157.46(5) . . ?
N4 Zn1 O2 83.75(5) . . ?
Zn2 O3 Zn1 88.55(5) . . ?
C27 O3 Zn2 129.71(11) . . ?
C27 O3 Zn1 129.15(11) . . ?
Zn2 O4 Zn3 88.44(4) . . ?
C32 O4 Zn2 133.00(11) . . ?
C32 O4 Zn3 130.60(11) . . ?
Zn2 O1 Zn1 89.56(5) . . ?
C5 O1 Zn2 129.39(11) . . ?
C5 O1 Zn1 130.02(11) . . ?
Zn2 O2 Zn1 88.53(5) . . ?
C18 O2 Zn2 133.79(11) . . ?
C18 O2 Zn1 130.53(11) . . ?
Zn2 O6 Zn3 88.48(5) . . ?
C50 O6 Zn2 127.36(11) . . ?
C50 O6 Zn3 130.22(11) . . ?
C37 N8 C28 115.18(16) . . ?
C46 N8 C37 116.35(16) . . ?
C46 N8 C28 116.44(16) . . ?
C10 N1 C19 116.78(17) . . ?
C1 N1 C10 116.93(17) . . ?
C1 N1 C19 117.02(18) . . ?
C3 N2 Zn1 127.12(13) . . ?
C3 N2 C2 114.99(16) . . ?
C2 N2 Zn1 117.72(12) . . ?
Zn2 O5 Zn3 90.72(5) . . ?
C41 O5 Zn2 131.00(11) . . ?
C41 O5 Zn3 129.93(11) . . ?
C39 N11 Zn3 127.14(12) . . ?
C39 N11 C38 114.71(15) . . ?
C38 N11 Zn3 117.62(11) . . ?
C47 N13 Zn3 116.41(12) . . ?
C48 N13 Zn3 127.75(13) . . ?
C48 N13 C47 115.77(16) . . ?
C20 N6 Zn1 116.67(12) . . ?
C21 N6 Zn1 128.03(13) . . ?
C21 N6 C20 115.28(16) . . ?
C12 N4 Zn1 128.80(12) . . ?
C12 N4 C11 116.11(16) . . ?
C11 N4 Zn1 115.03(12) . . ?
C30 N9 Zn3 128.72(12) . . ?
C30 N9 C29 115.81(15) . . ?
C29 N9 Zn3 115.24(11) . . ?
O15 N10 O16 122.83(17) . . ?
O15 N10 C35 118.43(17) . . ?
O16 N10 C35 118.73(17) . . ?
O9 N3 C8 118.99(19) . . ?
O10 N3 O9 122.2(2) . . ?
O10 N3 C8 118.7(2) . . ?
C36 C31 C32 119.51(15) . . ?
C36 C31 C30 115.97(16) . . ?
C32 C31 C30 124.22(15) . . ?
C45 C40 C39 115.50(16) . . ?
C45 C40 C41 119.76(16) . . ?
C41 C40 C39 124.63(15) . . ?
C9 C4 C3 114.98(16) . . ?
C9 C4 C5 119.67(17) . . ?
C5 C4 C3 125.12(16) . . ?
C16 C17 C18 121.60(17) . . ?
C15 C14 C13 120.16(17) . . ?
O13 N12 C44 118.7(2) . . ?
O14 N12 O13 121.6(2) . . ?
O14 N12 C44 119.60(19) . . ?
C35 C36 C31 120.45(16) . . ?
O11 N7 O12 122.61(19) . . ?
O11 N7 C24 119.11(19) . . ?
O12 N7 C24 118.3(2) . . ?
C14 C13 C18 119.66(16) . . ?
C14 C13 C12 116.15(16) . . ?
C18 C13 C12 124.08(16) . . ?
N6 C20 C19 109.04(16) . . ?
N11 C39 C40 128.22(16) . . ?
C43 C42 C41 121.69(17) . . ?
O6 C50 C49 122.54(16) . . ?
O6 C50 C51 119.80(16) . . ?
C51 C50 C49 117.65(17) . . ?
O7 N5 C15 118.50(17) . . ?
O7 N5 O8 123.15(18) . . ?
O8 N5 C15 118.34(18) . . ?
N1 C10 C11 111.44(16) . . ?
C44 C45 C40 120.70(18) . . ?
O3 C27 C26 119.90(16) . . ?
O3 C27 C22 122.66(16) . . ?
C26 C27 C22 117.43(16) . . ?
C36 C35 N10 119.13(17) . . ?
C36 C35 C34 121.50(16) . . ?
C34 C35 N10 119.26(16) . . ?
C33 C34 C35 118.92(17) . . ?
N8 C37 C38 109.12(15) . . ?
C7 C6 C5 121.69(18) . . ?
C50 C49 C48 125.13(17) . . ?
C54 C49 C50 119.27(18) . . ?
C54 C49 C48 115.48(18) . . ?
O5 C41 C40 122.09(15) . . ?
O5 C41 C42 120.14(16) . . ?
C42 C41 C40 117.77(16) . . ?
N1 C1 C2 111.39(16) . . ?
C25 C26 C27 122.01(18) . . ?
C27 C22 C21 125.05(16) . . ?
C23 C22 C27 119.72(17) . . ?
C23 C22 C21 115.00(17) . . ?
C14 C15 N5 119.55(18) . . ?
C14 C15 C16 121.22(17) . . ?
C16 C15 N5 119.21(17) . . ?
C52 C51 C50 121.88(19) . . ?
C24 C23 C22 120.54(18) . . ?
O4 C32 C31 122.05(15) . . ?
O4 C32 C33 120.25(15) . . ?
C33 C32 C31 117.70(15) . . ?
C7 C8 N3 119.64(19) . . ?
C9 C8 N3 118.91(19) . . ?
C9 C8 C7 121.36(18) . . ?
N9 C30 C31 127.80(17) . . ?
N11 C38 C37 108.15(15) . . ?
N8 C28 C29 110.80(15) . . ?
C6 C7 C8 119.16(18) . . ?
N2 C3 C4 127.96(17) . . ?
O2 C18 C17 119.98(15) . . ?
O2 C18 C13 122.23(15) . . ?
C17 C18 C13 117.78(16) . . ?
C23 C24 N7 118.67(19) . . ?
C23 C24 C25 121.23(18) . . ?
C25 C24 N7 120.02(18) . . ?
N4 C12 C13 127.63(17) . . ?
C17 C16 C15 119.53(17) . . ?
N9 C29 C28 109.23(16) . . ?
C34 C33 C32 121.91(17) . . ?
C45 C44 N12 118.69(18) . . ?
C45 C44 C43 121.02(17) . . ?
C43 C44 N12 120.27(18) . . ?
C8 C9 C4 120.38(18) . . ?
N13 C47 C46 109.64(15) . . ?
C26 C25 C24 118.96(18) . . ?
O1 C5 C4 122.14(16) . . ?
O1 C5 C6 120.13(16) . . ?
C6 C5 C4 117.72(16) . . ?
N4 C11 C10 110.16(16) . . ?
N8 C46 C47 110.95(15) . . ?
C51 C52 C53 119.11(19) . . ?
C42 C43 C44 119.06(17) . . ?
N13 C48 C49 128.48(17) . . ?
N1 C19 C20 111.01(16) . . ?
N2 C2 C1 109.29(16) . . ?
C52 C53 N14 119.6(2) . . ?
C54 C53 C52 121.3(2) . . ?
C54 C53 N14 119.0(2) . . ?
N6 C21 C22 128.01(17) . . ?
C53 C54 C49 120.8(2) . . ?
N15 C56 C55 176.9(4) . . ?
O17 N14 C53 117.2(3) . . ?
O17 N14 O18B 124.3(3) . . ?
O18B N14 C53 118.4(3) . . ?
O18A N14 O17 112.4(13) . . ?
O18A N14 C53 117.9(10) . . ?
O18A N14 O18B 38.9(17) . . ?
N16 C58 C57 178.8(3) . . ?
N17 C60 C59 175.0(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 263.4 22.5 ?
2 0.000 0.500 0.500 27.1 0.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
