# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_p
_database_code_depnum_ccdc_archive 'CCDC 1511619'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QO00376E 2017
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H102 Cl8 N26 O21 Zn2'
_chemical_formula_weight         1962.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   29.3492(15)
_cell_length_b                   12.5025(6)
_cell_length_c                   25.3876(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.650(3)
_cell_angle_gamma                90.00
_cell_volume                     8533.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23318
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6430
_reflns_number_gt                4889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1813P)²+2.7195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6430
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2530
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C28 C 0.9378(2) -0.2196(5) -0.1528(2) 0.0450(13) Uani 1 1 d . . .
H28A H 0.9404 -0.2811 -0.1284 0.054 Uiso 1 1 calc R . .
H28B H 0.9062 -0.2241 -0.1857 0.054 Uiso 1 1 calc R . .
C29 C 0.9389(3) -0.1156(5) -0.1186(3) 0.0507(16) Uani 1 1 d . . .
H29A H 0.9382 -0.0547 -0.1426 0.061 Uiso 1 1 calc R . .
H29B H 0.9089 -0.1130 -0.1114 0.061 Uiso 1 1 calc R . .
C30 C 0.9825(3) -0.1043(4) -0.0629(3) 0.0418(13) Uani 1 1 d . . .
H30A H 1.0125 -0.0981 -0.0701 0.050 Uiso 1 1 calc R . .
H30B H 0.9855 -0.1682 -0.0401 0.050 Uiso 1 1 calc R . .
C31 C 0.9784(3) -0.0058(5) -0.0284(3) 0.0510(15) Uani 1 1 d . . .
H31A H 0.9758 0.0581 -0.0511 0.061 Uiso 1 1 calc R . .
H31B H 0.9481 -0.0115 -0.0218 0.061 Uiso 1 1 calc R . .
N13 N 0.97848(19) -0.2235(4) -0.1728(2) 0.0396(11) Uani 1 1 d . . .
H13A H 0.9767 -0.2844 -0.1917 0.059 Uiso 1 1 calc R . .
H13B H 1.0076 -0.2199 -0.1428 0.059 Uiso 1 1 calc R . .
H13C H 0.9757 -0.1685 -0.1962 0.059 Uiso 1 1 calc R . .
Zn1 Zn 0.85532(2) -0.55811(5) 0.17206(3) 0.0364(3) Uani 1 1 d . . .
Cl1 Cl 0.86976(6) -0.38877(11) 0.20902(6) 0.0437(4) Uani 1 1 d . . .
Cl2 Cl 0.80026(8) -0.63250(18) 0.20560(12) 0.0809(7) Uani 1 1 d . . .
Cl3 Cl 0.82459(7) -0.54913(15) 0.07532(7) 0.0588(5) Uani 1 1 d . . .
Cl4 Cl 0.92371(5) -0.66493(10) 0.20319(6) 0.0396(4) Uani 1 1 d . . .
C1 C 1.08308(18) -0.2785(4) -0.0253(2) 0.0272(10) Uani 1 1 d . . .
C2 C 1.15754(18) -0.2141(4) 0.0446(2) 0.0257(10) Uani 1 1 d . . .
C3 C 1.13033(19) -0.2887(4) 0.0734(2) 0.0280(10) Uani 1 1 d . . .
C4 C 1.14559(18) -0.1207(4) 0.1186(2) 0.0260(10) Uani 1 1 d . . .
C5 C 1.0496(2) -0.3976(4) 0.0269(2) 0.0333(11) Uani 1 1 d . . .
H5A H 1.0679 -0.4568 0.0507 0.040 Uiso 1 1 calc R . .
H5B H 1.0315 -0.4250 -0.0117 0.040 Uiso 1 1 calc R . .
C6 C 1.10689(19) -0.2553(4) 0.1589(2) 0.0299(10) Uani 1 1 d . . .
H6A H 1.1197 -0.2067 0.1914 0.036 Uiso 1 1 calc R . .
H6B H 1.1215 -0.3250 0.1722 0.036 Uiso 1 1 calc R . .
C7 C 0.9645(2) -0.3424(4) 0.0134(2) 0.0306(11) Uani 1 1 d . . .
C8 C 1.02319(18) -0.3552(3) 0.1087(2) 0.0243(9) Uani 1 1 d . . .
C9 C 0.97079(18) -0.3304(3) 0.1083(2) 0.0250(10) Uani 1 1 d . . .
C10 C 1.02758(19) -0.1982(4) 0.1618(2) 0.0280(10) Uani 1 1 d . . .
C11 C 0.8858(2) -0.3101(4) 0.0240(2) 0.0327(11) Uani 1 1 d . . .
H11A H 0.8727 -0.3436 -0.0136 0.039 Uiso 1 1 calc R . .
H11B H 0.8740 -0.3509 0.0485 0.039 Uiso 1 1 calc R . .
C12 C 0.9420(2) -0.1769(4) 0.1547(2) 0.0304(11) Uani 1 1 d . . .
H12A H 0.9583 -0.1343 0.1892 0.036 Uiso 1 1 calc R . .
H12B H 0.9218 -0.2300 0.1632 0.036 Uiso 1 1 calc R . .
C13 C 0.8474(2) -0.1504(4) -0.0339(2) 0.0313(11) Uani 1 1 d . . .
C14 C 0.8625(2) -0.1407(4) 0.0649(2) 0.0293(10) Uani 1 1 d . . .
C15 C 0.83851(19) -0.0324(4) 0.0341(2) 0.0271(10) Uani 1 1 d . . .
C16 C 0.91552(18) 0.0017(4) 0.10922(19) 0.0264(10) Uani 1 1 d . . .
C17 C 0.8071(2) 0.0237(4) -0.0726(2) 0.0303(10) Uani 1 1 d . . .
H17A H 0.7968 -0.0160 -0.1083 0.036 Uiso 1 1 calc R . .
H17B H 0.7773 0.0513 -0.0697 0.036 Uiso 1 1 calc R . .
C18 C 1.1320(2) -0.1622(4) -0.0610(2) 0.0285(10) Uani 1 1 d . . .
H18A H 1.1110 -0.1954 -0.0972 0.034 Uiso 1 1 calc R . .
H18B H 1.1664 -0.1749 -0.0550 0.034 Uiso 1 1 calc R . .
C19 C 1.2075(2) -0.2699(4) 0.0562(2) 0.0364(12) Uani 1 1 d . . .
H19A H 1.2081 -0.2985 0.0209 0.044 Uiso 1 1 calc R . .
H19B H 1.2351 -0.2208 0.0732 0.044 Uiso 1 1 calc R . .
C20 C 1.2097(6) -0.3546(15) 0.0956(11) 0.239(15) Uani 1 1 d . . .
H20A H 1.2224 -0.4181 0.0842 0.286 Uiso 1 1 calc R . .
H20B H 1.2338 -0.3344 0.1335 0.286 Uiso 1 1 calc R . .
C21 C 1.1663(2) -0.3813(4) 0.1005(3) 0.0427(13) Uani 1 1 d . . .
H21A H 1.1719 -0.3899 0.1406 0.051 Uiso 1 1 calc R . .
H21B H 1.1531 -0.4477 0.0804 0.051 Uiso 1 1 calc R . .
C22 C 1.0393(2) -0.4627(4) 0.1422(2) 0.0307(11) Uani 1 1 d . . .
H22A H 1.0317 -0.5230 0.1160 0.037 Uiso 1 1 calc R . .
H22B H 1.0746 -0.4628 0.1664 0.037 Uiso 1 1 calc R . .
C23 C 1.0084(2) -0.4663(4) 0.1785(2) 0.0323(11) Uani 1 1 d . . .
H23A H 1.0061 -0.5387 0.1909 0.039 Uiso 1 1 calc R . .
H23B H 1.0227 -0.4205 0.2120 0.039 Uiso 1 1 calc R . .
C24 C 0.9578(2) -0.4254(4) 0.1376(2) 0.0306(11) Uani 1 1 d . . .
H24A H 0.9380 -0.4029 0.1584 0.037 Uiso 1 1 calc R . .
H24B H 0.9397 -0.4798 0.1098 0.037 Uiso 1 1 calc R . .
C25 C 0.8239(2) -0.1881(5) 0.0867(3) 0.0417(13) Uani 1 1 d . . .
H25A H 0.8205 -0.2647 0.0804 0.050 Uiso 1 1 calc R . .
H25B H 0.8337 -0.1736 0.1273 0.050 Uiso 1 1 calc R . .
C26 C 0.7761(3) -0.1310(6) 0.0510(4) 0.0559(17) Uani 1 1 d . . .
H26A H 0.7598 -0.1655 0.0139 0.067 Uiso 1 1 calc R . .
H26B H 0.7536 -0.1313 0.0704 0.067 Uiso 1 1 calc R . .
C27 C 0.7905(2) -0.0190(5) 0.0437(3) 0.0405(13) Uani 1 1 d . . .
H27A H 0.7963 0.0234 0.0778 0.049 Uiso 1 1 calc R . .
H27B H 0.7648 0.0152 0.0109 0.049 Uiso 1 1 calc R . .
N1 N 1.12258(16) -0.2124(3) -0.01504(18) 0.0290(9) Uani 1 1 d . . .
N2 N 1.08499(16) -0.3180(3) 0.02507(17) 0.0291(9) Uani 1 1 d . . .
N3 N 1.16218(15) -0.1137(3) 0.07501(16) 0.0244(8) Uani 1 1 d . . .
N4 N 1.12266(17) -0.2185(3) 0.11523(17) 0.0299(9) Uani 1 1 d . . .
N5 N 1.01400(17) -0.3585(3) 0.04893(17) 0.0298(9) Uani 1 1 d . . .
N6 N 0.93957(17) -0.3160(3) 0.04746(17) 0.0297(9) Uani 1 1 d . . .
N7 N 1.05328(16) -0.2635(3) 0.14039(17) 0.0266(8) Uani 1 1 d . . .
N8 N 0.97936(16) -0.2311(3) 0.14206(18) 0.0286(9) Uani 1 1 d . . .
N9 N 0.86619(17) -0.2026(3) 0.01843(19) 0.0334(10) Uani 1 1 d . . .
N10 N 0.83185(18) -0.0496(3) -0.02464(19) 0.0300(9) Uani 1 1 d . . .
N11 N 0.90920(16) -0.1072(3) 0.10895(18) 0.0292(9) Uani 1 1 d . . .
N12 N 0.87727(17) 0.0465(3) 0.06529(19) 0.0288(9) Uani 1 1 d . . .
O1 O 1.05081(14) -0.3017(3) -0.07333(14) 0.0326(8) Uani 1 1 d . . .
O2 O 0.94623(16) -0.3518(3) -0.03833(16) 0.0378(9) Uani 1 1 d . . .
O3 O 0.84322(16) -0.1863(3) -0.07906(16) 0.0388(9) Uani 1 1 d . . .
O4 O 1.14969(15) -0.0522(3) 0.15385(16) 0.0353(9) Uani 1 1 d . . .
O5 O 1.04532(16) -0.1228(3) 0.19452(18) 0.0435(10) Uani 1 1 d . . .
O6 O 0.95056(15) 0.0508(3) 0.14473(15) 0.0319(8) 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
C28 N13 1.474(8) . ?
C28 C29 1.556(9) . ?
C29 C30 1.486(10) . ?
C30 C31 1.543(8) . ?
C31 C31 1.497(15) 5_755 ?
Zn1 Cl3 2.2540(18) . ?
Zn1 Cl4 2.2726(14) . ?
Zn1 Cl1 2.2855(15) . ?
Zn1 Cl2 2.303(2) . ?
C1 O1 1.241(6) . ?
C1 N2 1.351(7) . ?
C1 N1 1.361(7) . ?
C2 N1 1.449(7) . ?
C2 N3 1.450(6) . ?
C2 C19 1.543(7) . ?
C2 C3 1.584(7) . ?
C3 N2 1.449(7) . ?
C3 N4 1.464(6) . ?
C3 C21 1.532(7) . ?
C4 O4 1.209(6) . ?
C4 N3 1.379(6) . ?
C4 N4 1.381(7) . ?
C5 N2 1.453(7) . ?
C5 N5 1.455(7) . ?
C6 N4 1.438(6) . ?
C6 N7 1.454(7) . ?
C7 O2 1.208(6) . ?
C7 N6 1.379(7) . ?
C7 N5 1.382(7) . ?
C8 N5 1.432(6) . ?
C8 N7 1.474(6) . ?
C8 C22 1.559(6) . ?
C8 C9 1.565(7) . ?
C9 N6 1.457(7) . ?
C9 N8 1.472(6) . ?
C9 C24 1.529(7) . ?
C10 O5 1.226(6) . ?
C10 N8 1.362(7) . ?
C10 N7 1.363(7) . ?
C11 N9 1.447(7) . ?
C11 N6 1.448(7) . ?
C12 N8 1.431(7) . ?
C12 N11 1.462(6) . ?
C13 O3 1.191(7) . ?
C13 N9 1.381(7) . ?
C13 N10 1.392(7) . ?
C14 N11 1.440(7) . ?
C14 N9 1.450(7) . ?
C14 C25 1.562(8) . ?
C14 C15 1.582(6) . ?
C15 N10 1.441(7) . ?
C15 N12 1.473(7) . ?
C15 C27 1.533(7) . ?
C16 O6 1.226(6) . ?
C16 N12 1.346(7) . ?
C16 N11 1.374(7) . ?
C17 N3 1.459(7) 5_755 ?
C17 N10 1.463(6) . ?
C18 N1 1.446(6) . ?
C18 N12 1.468(6) 5_755 ?
C19 C20 1.441(11) . ?
C20 C21 1.370(14) . ?
C22 C23 1.529(7) . ?
C23 C24 1.519(8) . ?
C25 C26 1.510(9) . ?
C26 C27 1.495(9) . ?
N3 C17 1.459(7) 5_755 ?
N12 C18 1.468(6) 5_755 ?

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
N13 C28 C29 112.4(5) . . ?
C30 C29 C28 115.4(5) . . ?
C29 C30 C31 112.6(5) . . ?
C31 C31 C30 113.2(6) 5_755 . ?
Cl3 Zn1 Cl4 108.65(6) . . ?
Cl3 Zn1 Cl1 109.17(6) . . ?
Cl4 Zn1 Cl1 114.15(6) . . ?
Cl3 Zn1 Cl2 112.93(9) . . ?
Cl4 Zn1 Cl2 106.67(7) . . ?
Cl1 Zn1 Cl2 105.33(8) . . ?
O1 C1 N2 124.7(5) . . ?
O1 C1 N1 125.9(4) . . ?
N2 C1 N1 109.4(4) . . ?
N1 C2 N3 114.8(4) . . ?
N1 C2 C19 115.2(4) . . ?
N3 C2 C19 114.3(4) . . ?
N1 C2 C3 102.3(4) . . ?
N3 C2 C3 102.8(4) . . ?
C19 C2 C3 105.2(4) . . ?
N2 C3 N4 114.2(4) . . ?
N2 C3 C21 115.0(4) . . ?
N4 C3 C21 113.9(4) . . ?
N2 C3 C2 102.7(4) . . ?
N4 C3 C2 103.6(4) . . ?
C21 C3 C2 105.6(4) . . ?
O4 C4 N3 125.9(5) . . ?
O4 C4 N4 125.0(5) . . ?
N3 C4 N4 109.0(4) . . ?
N2 C5 N5 114.5(4) . . ?
N4 C6 N7 114.5(4) . . ?
O2 C7 N6 126.0(5) . . ?
O2 C7 N5 126.0(5) . . ?
N6 C7 N5 108.0(4) . . ?
N5 C8 N7 114.7(4) . . ?
N5 C8 C22 116.2(4) . . ?
N7 C8 C22 112.9(4) . . ?
N5 C8 C9 103.4(4) . . ?
N7 C8 C9 102.8(3) . . ?
C22 C8 C9 104.9(4) . . ?
N6 C9 N8 113.6(4) . . ?
N6 C9 C24 116.0(4) . . ?
N8 C9 C24 112.9(4) . . ?
N6 C9 C8 103.3(4) . . ?
N8 C9 C8 103.0(4) . . ?
C24 C9 C8 106.2(4) . . ?
O5 C10 N8 125.3(5) . . ?
O5 C10 N7 125.3(5) . . ?
N8 C10 N7 109.4(4) . . ?
N9 C11 N6 114.4(4) . . ?
N8 C12 N11 115.0(4) . . ?
O3 C13 N9 126.5(5) . . ?
O3 C13 N10 126.1(5) . . ?
N9 C13 N10 107.3(4) . . ?
N11 C14 N9 115.4(4) . . ?
N11 C14 C25 115.7(4) . . ?
N9 C14 C25 112.7(4) . . ?
N11 C14 C15 103.4(4) . . ?
N9 C14 C15 102.7(4) . . ?
C25 C14 C15 104.8(4) . . ?
N10 C15 N12 114.2(4) . . ?
N10 C15 C27 115.4(5) . . ?
N12 C15 C27 113.8(4) . . ?
N10 C15 C14 103.4(4) . . ?
N12 C15 C14 102.3(4) . . ?
C27 C15 C14 105.8(4) . . ?
O6 C16 N12 125.1(4) . . ?
O6 C16 N11 124.9(4) . . ?
N12 C16 N11 110.0(4) . . ?
N3 C17 N10 114.1(4) 5_755 . ?
N1 C18 N12 113.4(4) . 5_755 ?
C20 C19 C2 103.8(5) . . ?
C21 C20 C19 117.3(9) . . ?
C20 C21 C3 105.9(5) . . ?
C23 C22 C8 103.3(4) . . ?
C24 C23 C22 103.5(4) . . ?
C23 C24 C9 103.1(4) . . ?
C26 C25 C14 103.9(4) . . ?
C27 C26 C25 106.1(5) . . ?
C26 C27 C15 103.9(5) . . ?
C1 N1 C18 122.2(4) . . ?
C1 N1 C2 112.5(4) . . ?
C18 N1 C2 124.4(4) . . ?
C1 N2 C3 112.6(4) . . ?
C1 N2 C5 121.4(4) . . ?
C3 N2 C5 124.9(4) . . ?
C4 N3 C2 112.6(4) . . ?
C4 N3 C17 120.4(4) . 5_755 ?
C2 N3 C17 124.9(4) . 5_755 ?
C4 N4 C6 122.3(4) . . ?
C4 N4 C3 111.3(4) . . ?
C6 N4 C3 124.0(4) . . ?
C7 N5 C8 113.0(4) . . ?
C7 N5 C5 121.7(4) . . ?
C8 N5 C5 124.0(4) . . ?
C7 N6 C11 121.3(4) . . ?
C7 N6 C9 111.7(4) . . ?
C11 N6 C9 124.1(4) . . ?
C10 N7 C6 121.9(4) . . ?
C10 N7 C8 112.1(4) . . ?
C6 N7 C8 124.4(4) . . ?
C10 N8 C12 123.5(4) . . ?
C10 N8 C9 112.2(4) . . ?
C12 N8 C9 124.2(4) . . ?
C13 N9 C11 121.5(4) . . ?
C13 N9 C14 113.5(4) . . ?
C11 N9 C14 124.9(4) . . ?
C13 N10 C15 113.1(4) . . ?
C13 N10 C17 120.9(4) . . ?
C15 N10 C17 125.7(4) . . ?
C16 N11 C14 112.1(4) . . ?
C16 N11 C12 122.8(4) . . ?
C14 N11 C12 124.2(4) . . ?
C16 N12 C18 122.6(4) . 5_755 ?
C16 N12 C15 112.0(4) . . ?
C18 N12 C15 122.7(4) 5_755 . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.857
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1511458'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QO00376E 2017
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 Cl8 N26 O28 Zn2'
_chemical_formula_weight         2015.74

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   27.520(3)
_cell_length_b                   17.250(3)
_cell_length_c                   18.358(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.006(7)
_cell_angle_gamma                90.00
_cell_volume                     8694(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28016
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7734
_reflns_number_gt                4475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7734
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.09154(3) 0.21167(4) 0.49395(4) 0.0802(3) Uani 1 1 d . . .
Cl1 Cl -0.06328(6) 0.13218(11) 0.40837(8) 0.0911(5) Uani 1 1 d . . .
Cl2 Cl -0.10343(8) 0.14386(12) 0.59483(10) 0.1118(7) Uani 1 1 d . . .
Cl3 Cl -0.03713(11) 0.30839(14) 0.52052(19) 0.1604(11) Uani 1 1 d . . .
Cl4 Cl -0.15820(12) 0.2741(3) 0.44728(19) 0.232(2) Uani 1 1 d . . .
C28 C 0.26590(19) 0.1821(3) 0.5304(3) 0.0651(14) Uani 1 1 d . . .
C29 C 0.2375(4) 0.2323(4) 0.5647(4) 0.117(3) Uani 1 1 d . . .
H29 H 0.2283 0.2204 0.6112 0.140 Uiso 1 1 calc R . .
C30 C 0.2224(3) 0.2995(4) 0.5327(4) 0.103(2) Uani 1 1 d . . .
H30 H 0.2030 0.3329 0.5577 0.124 Uiso 1 1 calc R . .
N13 N 0.2842(3) 0.1062(4) 0.5651(5) 0.176(4) Uani 1 1 d . . .
H13A H 0.2729 0.1013 0.6091 0.263 Uiso 1 1 calc R . .
H13B H 0.3166 0.1063 0.5693 0.263 Uiso 1 1 calc R . .
H13C H 0.2738 0.0666 0.5371 0.263 Uiso 1 1 calc R . .
C1 C 0.12771(17) 0.2248(3) 0.3447(3) 0.0568(12) Uani 1 1 d . . .
C2 C 0.14476(15) 0.0937(3) 0.3219(2) 0.0476(11) Uani 1 1 d . . .
C3 C 0.11379(15) 0.0999(3) 0.3887(2) 0.0454(10) Uani 1 1 d . . .
C4 C 0.18748(17) 0.0380(3) 0.4222(3) 0.0527(11) Uani 1 1 d . . .
C5 C 0.07311(19) 0.2176(3) 0.4441(3) 0.0554(12) Uani 1 1 d . . .
H5A H 0.0431 0.1880 0.4406 0.066 Uiso 1 1 calc R . .
H5B H 0.0655 0.2697 0.4270 0.066 Uiso 1 1 calc R . .
C6 C 0.12893(17) 0.0402(2) 0.5165(2) 0.0489(11) Uani 1 1 d . . .
H6A H 0.1510 0.0005 0.5364 0.059 Uiso 1 1 calc R . .
H6B H 0.0970 0.0168 0.5080 0.059 Uiso 1 1 calc R . .
C7 C 0.09924(16) 0.2913(3) 0.5545(3) 0.0508(11) Uani 1 1 d . . .
C8 C 0.08749(15) 0.1595(2) 0.5727(2) 0.0442(10) Uani 1 1 d . . .
C9 C 0.09910(15) 0.1990(2) 0.6479(2) 0.0449(10) Uani 1 1 d . . .
C10 C 0.15677(16) 0.1017(3) 0.6332(2) 0.0480(11) Uani 1 1 d . . .
C11 C 0.11362(16) 0.3430(3) 0.6800(3) 0.0534(12) Uani 1 1 d . . .
H11A H 0.1001 0.3897 0.6573 0.064 Uiso 1 1 calc R . .
H11B H 0.0954 0.3318 0.7221 0.064 Uiso 1 1 calc R . .
C12 C 0.16757(16) 0.1736(3) 0.7481(2) 0.0465(10) Uani 1 1 d . . .
H12A H 0.1846 0.1267 0.7643 0.056 Uiso 1 1 calc R . .
H12B H 0.1434 0.1846 0.7828 0.056 Uiso 1 1 calc R . .
C13 C 0.19112(16) 0.4143(3) 0.6760(3) 0.0488(11) Uani 1 1 d . . .
C14 C 0.19065(16) 0.3169(3) 0.7651(2) 0.0486(11) Uani 1 1 d . . .
C15 C 0.24170(17) 0.3575(3) 0.7696(2) 0.0557(12) Uani 1 1 d . . .
C16 C 0.25173(17) 0.2236(3) 0.7513(2) 0.0517(11) Uani 1 1 d . . .
C17 C 0.27288(16) 0.4717(3) 0.6935(3) 0.0526(11) Uani 1 1 d . . .
H17A H 0.2565 0.5148 0.6683 0.063 Uiso 1 1 calc R . .
H17B H 0.2882 0.4912 0.7390 0.063 Uiso 1 1 calc R . .
C18 C 0.32792(16) 0.3012(3) 0.7656(3) 0.0642(14) Uani 1 1 d . . .
H18A H 0.3366 0.3385 0.8039 0.077 Uiso 1 1 calc R . .
H18B H 0.3417 0.2516 0.7809 0.077 Uiso 1 1 calc R . .
C19 C 0.11387(16) 0.0449(3) 0.2653(3) 0.0607(13) Uani 1 1 d . . .
H19A H 0.1178 0.0630 0.2160 0.073 Uiso 1 1 calc R . .
H19B H 0.1227 -0.0094 0.2686 0.073 Uiso 1 1 calc R . .
C20 C 0.06252(17) 0.0576(4) 0.2863(3) 0.0713(15) Uani 1 1 d . . .
H20A H 0.0501 0.1072 0.2686 0.086 Uiso 1 1 calc R . .
H20B H 0.0411 0.0169 0.2667 0.086 Uiso 1 1 calc R . .
C21 C 0.06651(17) 0.0556(3) 0.3683(3) 0.0602(13) Uani 1 1 d . . .
H21A H 0.0685 0.0027 0.3862 0.072 Uiso 1 1 calc R . .
H21B H 0.0388 0.0810 0.3880 0.072 Uiso 1 1 calc R . .
C22 C 0.03640(17) 0.1241(3) 0.5770(3) 0.0596(12) Uani 1 1 d . . .
H22A H 0.0115 0.1590 0.5564 0.072 Uiso 1 1 calc R . .
H22B H 0.0338 0.0751 0.5511 0.072 Uiso 1 1 calc R . .
C23 C 0.03151(18) 0.1127(4) 0.6549(3) 0.0722(15) Uani 1 1 d . . .
H23A H 0.0484 0.0661 0.6719 0.087 Uiso 1 1 calc R . .
H23B H -0.0025 0.1082 0.6648 0.087 Uiso 1 1 calc R . .
C24 C 0.05440(17) 0.1844(3) 0.6924(3) 0.0578(12) Uani 1 1 d . . .
H24A H 0.0641 0.1742 0.7433 0.069 Uiso 1 1 calc R . .
H24B H 0.0322 0.2281 0.6892 0.069 Uiso 1 1 calc R . .
C25 C 0.1699(2) 0.3312(3) 0.8397(3) 0.0709(15) Uani 1 1 d . . .
H25A H 0.1361 0.3472 0.8337 0.085 Uiso 1 1 calc R . .
H25B H 0.1722 0.2847 0.8695 0.085 Uiso 1 1 calc R . .
C26 C 0.1997(3) 0.3919(6) 0.8723(4) 0.155(4) Uani 1 1 d . . .
H26A H 0.2025 0.3849 0.9248 0.186 Uiso 1 1 calc R . .
H26B H 0.1839 0.4414 0.8620 0.186 Uiso 1 1 calc R . .
C27 C 0.2477(2) 0.3933(4) 0.8458(3) 0.0788(17) Uani 1 1 d . . .
H27A H 0.2702 0.3631 0.8774 0.095 Uiso 1 1 calc R . .
H27B H 0.2597 0.4460 0.8435 0.095 Uiso 1 1 calc R . .
N1 N 0.15037(13) 0.1744(2) 0.3008(2) 0.0563(10) Uani 1 1 d . . .
N2 N 0.10662(14) 0.1832(2) 0.3970(2) 0.0511(9) Uani 1 1 d . . .
N3 N 0.18964(12) 0.0574(2) 0.35105(19) 0.0465(9) Uani 1 1 d . . .
N4 N 0.14529(13) 0.06593(19) 0.44744(19) 0.0466(9) Uani 1 1 d . . .
N5 N 0.09125(13) 0.2216(2) 0.5210(2) 0.0488(9) Uani 1 1 d . . .
N6 N 0.10681(13) 0.2790(2) 0.6281(2) 0.0499(9) Uani 1 1 d . . .
N7 N 0.12601(13) 0.10158(19) 0.57032(18) 0.0461(9) Uani 1 1 d . . .
N8 N 0.14280(13) 0.1592(2) 0.67777(19) 0.0469(9) Uani 1 1 d . . .
N9 N 0.16415(12) 0.3574(2) 0.7047(2) 0.0483(9) Uani 1 1 d . . .
N10 N 0.23672(12) 0.4139(2) 0.7099(2) 0.0504(9) Uani 1 1 d . . .
N11 N 0.20234(13) 0.2370(2) 0.7498(2) 0.0485(9) Uani 1 1 d . . .
N12 N 0.27489(13) 0.2940(2) 0.7576(2) 0.0577(10) Uani 1 1 d . . .
O1 O 0.12540(15) 0.2951(2) 0.3370(2) 0.0847(12) Uani 1 1 d . . .
O2 O 0.09937(13) 0.35516(19) 0.5258(2) 0.0691(10) Uani 1 1 d . . .
O3 O 0.17638(11) 0.45992(18) 0.62860(19) 0.0605(8) Uani 1 1 d . . .
O4 O 0.21868(13) 0.0014(2) 0.45906(18) 0.0663(9) Uani 1 1 d . . .
O5 O 0.19003(13) 0.05691(19) 0.64665(17) 0.0629(9) Uani 1 1 d . . .
O6 O 0.27072(12) 0.1611(2) 0.7477(2) 0.0732(10) 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 Cl2 2.2337(19) . ?
Zn1 Cl4 2.245(3) . ?
Zn1 Cl1 2.2636(16) . ?
Zn1 Cl3 2.272(3) . ?
C28 C30 1.263(8) 7_556 ?
C28 C29 1.350(10) . ?
C28 N13 1.527(8) . ?
C29 C30 1.352(10) . ?
C30 C28 1.263(8) 7_556 ?
C1 O1 1.222(6) . ?
C1 N2 1.362(6) . ?
C1 N1 1.364(7) . ?
C2 N3 1.453(6) . ?
C2 N1 1.456(6) . ?
C2 C19 1.545(6) . ?
C2 C3 1.545(6) . ?
C3 N4 1.458(6) . ?
C3 N2 1.460(6) . ?
C3 C21 1.532(6) . ?
C4 O4 1.230(6) . ?
C4 N3 1.354(6) . ?
C4 N4 1.368(6) . ?
C5 N2 1.436(6) . ?
C5 N5 1.465(6) . ?
C6 N4 1.445(5) . ?
C6 N7 1.454(5) . ?
C7 O2 1.222(5) . ?
C7 N5 1.362(6) . ?
C7 N6 1.369(6) . ?
C8 N5 1.438(5) . ?
C8 N7 1.460(5) . ?
C8 C22 1.540(6) . ?
C8 C9 1.553(6) . ?
C9 N6 1.447(5) . ?
C9 N8 1.458(6) . ?
C9 C24 1.543(6) . ?
C10 O5 1.210(5) . ?
C10 N8 1.359(6) . ?
C10 N7 1.382(6) . ?
C11 N9 1.454(6) . ?
C11 N6 1.460(6) . ?
C12 N8 1.439(5) . ?
C12 N11 1.453(5) . ?
C13 O3 1.221(5) . ?
C13 N9 1.359(6) . ?
C13 N10 1.361(6) . ?
C14 N11 1.446(6) . ?
C14 N9 1.461(6) . ?
C14 C25 1.541(6) . ?
C14 C15 1.567(6) . ?
C15 N12 1.453(6) . ?
C15 N10 1.463(6) . ?
C15 C27 1.528(7) . ?
C16 O6 1.201(6) . ?
C16 N12 1.373(6) . ?
C16 N11 1.377(6) . ?
C17 N3 1.450(5) 7_556 ?
C17 N10 1.455(5) . ?
C18 N1 1.457(6) 7_556 ?
C18 N12 1.462(6) . ?
C19 C20 1.507(6) . ?
C20 C21 1.502(7) . ?
C22 C23 1.458(7) . ?
C23 C24 1.530(7) . ?
C25 C26 1.433(8) . ?
C26 C27 1.439(9) . ?
N1 C18 1.457(6) 7_556 ?
N3 C17 1.450(5) 7_556 ?

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
Cl2 Zn1 Cl4 113.86(13) . . ?
Cl2 Zn1 Cl1 109.61(7) . . ?
Cl4 Zn1 Cl1 109.69(10) . . ?
Cl2 Zn1 Cl3 109.82(11) . . ?
Cl4 Zn1 Cl3 103.79(15) . . ?
Cl1 Zn1 Cl3 109.92(9) . . ?
C30 C28 C29 117.3(6) 7_556 . ?
C30 C28 N13 120.0(7) 7_556 . ?
C29 C28 N13 122.6(7) . . ?
C28 C29 C30 121.1(6) . . ?
C28 C30 C29 121.6(6) 7_556 . ?
O1 C1 N2 125.7(5) . . ?
O1 C1 N1 125.9(4) . . ?
N2 C1 N1 108.4(4) . . ?
N3 C2 N1 114.0(3) . . ?
N3 C2 C19 115.2(4) . . ?
N1 C2 C19 113.9(4) . . ?
N3 C2 C3 103.8(3) . . ?
N1 C2 C3 102.7(3) . . ?
C19 C2 C3 105.3(3) . . ?
N4 C3 N2 113.3(3) . . ?
N4 C3 C21 115.5(4) . . ?
N2 C3 C21 113.4(4) . . ?
N4 C3 C2 103.1(3) . . ?
N2 C3 C2 103.7(3) . . ?
C21 C3 C2 106.1(3) . . ?
O4 C4 N3 125.6(4) . . ?
O4 C4 N4 124.8(4) . . ?
N3 C4 N4 109.6(4) . . ?
N2 C5 N5 114.2(4) . . ?
N4 C6 N7 114.1(3) . . ?
O2 C7 N5 127.3(5) . . ?
O2 C7 N6 124.1(4) . . ?
N5 C7 N6 108.6(4) . . ?
N5 C8 N7 113.8(3) . . ?
N5 C8 C22 116.0(4) . . ?
N7 C8 C22 113.4(4) . . ?
N5 C8 C9 103.9(3) . . ?
N7 C8 C9 102.8(3) . . ?
C22 C8 C9 105.0(3) . . ?
N6 C9 N8 114.3(3) . . ?
N6 C9 C24 115.1(4) . . ?
N8 C9 C24 113.1(4) . . ?
N6 C9 C8 102.7(3) . . ?
N8 C9 C8 104.0(3) . . ?
C24 C9 C8 106.1(4) . . ?
O5 C10 N8 125.8(4) . . ?
O5 C10 N7 125.5(4) . . ?
N8 C10 N7 108.7(4) . . ?
N9 C11 N6 114.2(3) . . ?
N8 C12 N11 114.7(3) . . ?
O3 C13 N9 125.3(4) . . ?
O3 C13 N10 125.4(4) . . ?
N9 C13 N10 109.2(4) . . ?
N11 C14 N9 114.5(3) . . ?
N11 C14 C25 115.2(4) . . ?
N9 C14 C25 113.7(4) . . ?
N11 C14 C15 103.0(4) . . ?
N9 C14 C15 103.0(3) . . ?
C25 C14 C15 105.5(4) . . ?
N12 C15 N10 114.5(4) . . ?
N12 C15 C27 114.5(5) . . ?
N10 C15 C27 114.6(4) . . ?
N12 C15 C14 103.1(4) . . ?
N10 C15 C14 102.8(4) . . ?
C27 C15 C14 105.5(4) . . ?
O6 C16 N12 126.7(4) . . ?
O6 C16 N11 125.6(4) . . ?
N12 C16 N11 107.7(4) . . ?
N3 C17 N10 113.8(4) 7_556 . ?
N1 C18 N12 113.9(4) 7_556 . ?
C20 C19 C2 103.3(4) . . ?
C21 C20 C19 104.4(4) . . ?
C20 C21 C3 103.6(4) . . ?
C23 C22 C8 104.6(4) . . ?
C22 C23 C24 105.6(4) . . ?
C23 C24 C9 102.2(4) . . ?
C26 C25 C14 104.6(4) . . ?
C25 C26 C27 112.5(6) . . ?
C26 C27 C15 105.1(5) . . ?
C1 N1 C2 113.0(4) . . ?
C1 N1 C18 122.8(4) . 7_556 ?
C2 N1 C18 123.7(4) . 7_556 ?
C1 N2 C5 122.0(4) . . ?
C1 N2 C3 112.2(4) . . ?
C5 N2 C3 124.6(3) . . ?
C4 N3 C17 122.6(4) . 7_556 ?
C4 N3 C2 111.6(3) . . ?
C17 N3 C2 124.1(3) 7_556 . ?
C4 N4 C6 120.9(4) . . ?
C4 N4 C3 111.5(3) . . ?
C6 N4 C3 124.5(4) . . ?
C7 N5 C8 112.1(4) . . ?
C7 N5 C5 120.6(4) . . ?
C8 N5 C5 124.4(4) . . ?
C7 N6 C9 112.3(4) . . ?
C7 N6 C11 122.0(4) . . ?
C9 N6 C11 124.8(4) . . ?
C10 N7 C6 120.6(4) . . ?
C10 N7 C8 112.2(3) . . ?
C6 N7 C8 126.4(4) . . ?
C10 N8 C12 122.0(4) . . ?
C10 N8 C9 112.2(3) . . ?
C12 N8 C9 125.7(4) . . ?
C13 N9 C11 122.6(4) . . ?
C13 N9 C14 112.5(4) . . ?
C11 N9 C14 124.8(4) . . ?
C13 N10 C17 121.5(4) . . ?
C13 N10 C15 112.4(3) . . ?
C17 N10 C15 125.5(4) . . ?
C16 N11 C14 112.9(4) . . ?
C16 N11 C12 121.4(4) . . ?
C14 N11 C12 124.5(3) . . ?
C16 N12 C15 112.7(4) . . ?
C16 N12 C18 122.5(4) . . ?
C15 N12 C18 123.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1511433'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QO00376E 2017
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H94 Cl6 N26 O22 Zn2'
_chemical_formula_weight         1851.03

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2894(18)
_cell_length_b                   12.4667(17)
_cell_length_c                   14.986(2)
_cell_angle_alpha                73.289(4)
_cell_angle_beta                 84.747(4)
_cell_angle_gamma                62.451(4)
_cell_volume                     1947.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             962
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12836
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.27
_reflns_number_total             6969
_reflns_number_gt                4769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6969
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O -0.0234(3) 0.3477(3) 0.5988(3) 0.0873(11) Uani 1 1 d . . .
Zn1 Zn 0.11861(4) 0.26101(4) 0.52389(3) 0.05226(17) Uani 1 1 d . . .
Cl1 Cl 0.07811(11) 0.39169(11) 0.37765(8) 0.0641(3) Uani 1 1 d . . .
Cl2 Cl 0.29465(11) 0.22759(14) 0.58453(8) 0.0756(4) Uani 1 1 d . . .
Cl3 Cl 0.10692(15) 0.08581(12) 0.52730(11) 0.0925(5) Uani 1 1 d . . .
C28 C 0.4339(4) 0.5247(5) 0.0040(4) 0.0776(14) Uani 1 1 d . . .
H28A H 0.4000 0.5286 -0.0535 0.093 Uiso 1 1 calc R . .
H28B H 0.4195 0.4635 0.0535 0.093 Uiso 1 1 calc R . .
C29 C 0.3630(4) 0.6466(4) 0.0219(3) 0.0608(11) Uani 1 1 d . . .
H29A H 0.3962 0.6426 0.0798 0.073 Uiso 1 1 calc R . .
H29B H 0.3779 0.7079 -0.0273 0.073 Uiso 1 1 calc R . .
N13 N 0.2329(4) 0.6950(4) 0.0288(3) 0.0845(13) Uani 1 1 d . . .
H13A H 0.2019 0.7692 0.0409 0.127 Uiso 1 1 calc R . .
H13B H 0.2165 0.6415 0.0747 0.127 Uiso 1 1 calc R . .
H13C H 0.1993 0.7044 -0.0248 0.127 Uiso 1 1 calc R . .
C1 C 0.1511(3) 0.4943(3) -0.0544(2) 0.0377(8) Uani 1 1 d . . .
C2 C 0.2458(3) 0.3525(3) -0.1459(2) 0.0382(8) Uani 1 1 d . . .
C3 C 0.2559(3) 0.2767(3) -0.0397(2) 0.0376(8) Uani 1 1 d . . .
C4 C 0.4547(3) 0.2220(3) -0.0965(3) 0.0395(8) Uani 1 1 d . . .
C5 C 0.1697(3) 0.3570(4) 0.1039(2) 0.0410(8) Uani 1 1 d . . .
H5A H 0.1430 0.2920 0.1222 0.049 Uiso 1 1 calc R . .
H5B H 0.1023 0.4340 0.1126 0.049 Uiso 1 1 calc R . .
C6 C 0.4435(4) 0.1039(3) 0.0637(2) 0.0429(9) Uani 1 1 d . . .
H6A H 0.5238 0.0450 0.0493 0.052 Uiso 1 1 calc R . .
H6B H 0.3937 0.0599 0.0808 0.052 Uiso 1 1 calc R . .
C7 C 0.2787(3) 0.4009(3) 0.2084(2) 0.0366(8) Uani 1 1 d . . .
C8 C 0.3607(3) 0.1912(3) 0.2055(2) 0.0377(8) Uani 1 1 d . . .
C9 C 0.4312(3) 0.1997(3) 0.2834(2) 0.0354(8) Uani 1 1 d . . .
C10 C 0.5709(3) 0.1169(3) 0.1729(2) 0.0359(8) Uani 1 1 d . . .
C11 C 0.3842(3) 0.3873(3) 0.3448(2) 0.0377(8) Uani 1 1 d . . .
H11A H 0.3960 0.3273 0.4055 0.045 Uiso 1 1 calc R . .
H11B H 0.3077 0.4622 0.3445 0.045 Uiso 1 1 calc R . .
C12 C 0.6595(4) 0.1360(3) 0.3057(3) 0.0437(9) Uani 1 1 d . . .
H12A H 0.7347 0.0762 0.2857 0.052 Uiso 1 1 calc R . .
H12B H 0.6524 0.0992 0.3711 0.052 Uiso 1 1 calc R . .
C13 C 0.4657(4) 0.5423(3) 0.2950(2) 0.0377(8) Uani 1 1 d . . .
C14 C 0.6126(3) 0.3329(3) 0.3573(2) 0.0381(8) Uani 1 1 d . . .
C15 C 0.6777(3) 0.4208(3) 0.3306(2) 0.0399(8) Uani 1 1 d . . .
C16 C 0.7535(3) 0.2768(4) 0.2410(3) 0.0452(9) Uani 1 1 d . . .
C17 C 0.5850(4) 0.6610(3) 0.2634(2) 0.0436(9) Uani 1 1 d . . .
H17A H 0.6419 0.6590 0.3054 0.052 Uiso 1 1 calc R . .
H17B H 0.5052 0.7302 0.2666 0.052 Uiso 1 1 calc R . .
C18 C 0.8574(3) 0.4096(4) 0.2240(2) 0.0438(9) Uani 1 1 d . . .
H18A H 0.8867 0.4269 0.2735 0.053 Uiso 1 1 calc R . .
H18B H 0.9252 0.3380 0.2085 0.053 Uiso 1 1 calc R . .
C19 C 0.1753(4) 0.3119(4) -0.1979(3) 0.0545(11) Uani 1 1 d . . .
H19A H 0.1197 0.3827 -0.2466 0.065 Uiso 1 1 calc R . .
H19B H 0.2315 0.2460 -0.2255 0.065 Uiso 1 1 calc R . .
C20 C 0.1041(5) 0.2632(5) -0.1213(3) 0.0663(12) Uani 1 1 d . . .
H20A H 0.0284 0.3325 -0.1112 0.080 Uiso 1 1 calc R . .
H20B H 0.0843 0.2047 -0.1385 0.080 Uiso 1 1 calc R . .
C21 C 0.1880(4) 0.1981(4) -0.0350(3) 0.0491(10) Uani 1 1 d . . .
H21A H 0.2457 0.1124 -0.0345 0.059 Uiso 1 1 calc R . .
H21B H 0.1412 0.1963 0.0207 0.059 Uiso 1 1 calc R . .
C22 C 0.3065(4) 0.1029(4) 0.2554(3) 0.0568(11) Uani 1 1 d . . .
H22A H 0.2221 0.1500 0.2706 0.068 Uiso 1 1 calc R . .
H22B H 0.3087 0.0510 0.2172 0.068 Uiso 1 1 calc R . .
C23 C 0.3880(5) 0.0235(4) 0.3427(3) 0.0709(14) Uani 1 1 d . . .
H23A H 0.4629 -0.0441 0.3295 0.085 Uiso 1 1 calc R . .
H23B H 0.3459 -0.0128 0.3901 0.085 Uiso 1 1 calc R . .
C24 C 0.4163(4) 0.1133(4) 0.3746(3) 0.0534(10) Uani 1 1 d . . .
H24A H 0.4913 0.0680 0.4138 0.064 Uiso 1 1 calc R . .
H24B H 0.3495 0.1611 0.4089 0.064 Uiso 1 1 calc R . .
C25 C 0.6434(4) 0.2666(4) 0.4624(3) 0.0546(10) Uani 1 1 d . . .
H25A H 0.5717 0.2644 0.4941 0.066 Uiso 1 1 calc R . .
H25B H 0.7086 0.1810 0.4725 0.066 Uiso 1 1 calc R . .
C26 C 0.6836(7) 0.3439(7) 0.4962(3) 0.111(2) Uani 1 1 d . . .
H26A H 0.6133 0.4102 0.5151 0.133 Uiso 1 1 calc R . .
H26B H 0.7408 0.2918 0.5498 0.133 Uiso 1 1 calc R . .
C27 C 0.7434(4) 0.3991(5) 0.4208(3) 0.0580(11) Uani 1 1 d . . .
H27A H 0.8302 0.3420 0.4215 0.070 Uiso 1 1 calc R . .
H27B H 0.7343 0.4780 0.4273 0.070 Uiso 1 1 calc R . .
N1 N 0.1793(3) 0.4830(3) -0.1435(2) 0.0421(7) Uani 1 1 d . . .
N2 N 0.1954(3) 0.3769(3) 0.00637(19) 0.0381(7) Uani 1 1 d . . .
N3 N 0.3744(3) 0.3142(3) -0.1690(2) 0.0393(7) Uani 1 1 d . . .
N4 N 0.3883(3) 0.2053(3) -0.0187(2) 0.0391(7) Uani 1 1 d . . .
N5 N 0.2732(3) 0.3205(3) 0.16490(18) 0.0366(7) Uani 1 1 d . . .
N6 N 0.3730(3) 0.3341(3) 0.27513(19) 0.0360(7) Uani 1 1 d . . .
N7 N 0.4579(3) 0.1410(3) 0.14343(19) 0.0387(7) Uani 1 1 d . . .
N8 N 0.5567(3) 0.1539(3) 0.25297(19) 0.0379(7) Uani 1 1 d . . .
N9 N 0.4850(3) 0.4210(3) 0.33239(19) 0.0384(7) Uani 1 1 d . . .
N10 N 0.5757(3) 0.5446(3) 0.2959(2) 0.0381(7) Uani 1 1 d . . .
N11 N 0.6690(3) 0.2504(3) 0.2964(2) 0.0429(7) Uani 1 1 d . . .
N12 N 0.7583(3) 0.3764(3) 0.2583(2) 0.0424(7) Uani 1 1 d . . .
O1 O 0.0934(2) 0.5933(2) -0.03413(17) 0.0461(6) Uani 1 1 d . . .
O2 O 0.2125(2) 0.5141(2) 0.18922(17) 0.0476(6) Uani 1 1 d . . .
O3 O 0.3669(2) 0.6340(2) 0.26879(19) 0.0502(7) Uani 1 1 d . . .
O4 O 0.5656(2) 0.1634(2) -0.0993(2) 0.0529(7) Uani 1 1 d . . .
O5 O 0.6671(2) 0.0694(3) 0.13561(19) 0.0537(7) Uani 1 1 d . . .
O6 O 0.8134(3) 0.2217(3) 0.1839(2) 0.0604(8) 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
O1W Zn1 2.017(3) . ?
Zn1 Cl2 2.2335(13) . ?
Zn1 Cl3 2.2402(13) . ?
Zn1 Cl1 2.2586(12) . ?
C28 C29 1.452(6) . ?
C28 C28 1.453(10) 2_665 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N13 1.430(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 H13C 0.8900 . ?
C1 O1 1.218(4) . ?
C1 N2 1.362(4) . ?
C1 N1 1.380(4) . ?
C2 N1 1.454(4) . ?
C2 N3 1.464(4) . ?
C2 C19 1.539(5) . ?
C2 C3 1.581(5) . ?
C3 N4 1.460(5) . ?
C3 N2 1.460(4) . ?
C3 C21 1.538(5) . ?
C4 O4 1.216(4) . ?
C4 N3 1.381(5) . ?
C4 N4 1.383(4) . ?
C5 N2 1.442(4) . ?
C5 N5 1.449(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.430(5) . ?
C6 N7 1.452(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.218(4) . ?
C7 N6 1.371(4) . ?
C7 N5 1.371(4) . ?
C8 N5 1.442(4) . ?
C8 N7 1.457(4) . ?
C8 C22 1.526(5) . ?
C8 C9 1.571(5) . ?
C9 N8 1.456(4) . ?
C9 N6 1.457(4) . ?
C9 C24 1.534(5) . ?
C10 O5 1.218(4) . ?
C10 N7 1.365(5) . ?
C10 N8 1.375(4) . ?
C11 N6 1.434(4) . ?
C11 N9 1.463(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.445(5) . ?
C12 N11 1.451(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.216(4) . ?
C13 N9 1.365(4) . ?
C13 N10 1.366(5) . ?
C14 N9 1.443(5) . ?
C14 N11 1.462(4) . ?
C14 C25 1.542(5) . ?
C14 C15 1.581(5) . ?
C15 N10 1.447(5) . ?
C15 N12 1.450(4) . ?
C15 C27 1.530(5) . ?
C16 O6 1.225(4) . ?
C16 N12 1.366(5) . ?
C16 N11 1.370(5) . ?
C17 N10 1.447(4) . ?
C17 N3 1.452(4) 2_665 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N1 1.436(5) 2_665 ?
C18 N12 1.466(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.536(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.504(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.507(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.482(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.469(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N1 C18 1.436(5) 2_665 ?
N3 C17 1.452(4) 2_665 ?

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
O1W Zn1 Cl2 110.29(12) . . ?
O1W Zn1 Cl3 103.74(11) . . ?
Cl2 Zn1 Cl3 114.70(6) . . ?
O1W Zn1 Cl1 105.94(12) . . ?
Cl2 Zn1 Cl1 111.01(5) . . ?
Cl3 Zn1 Cl1 110.57(5) . . ?
C29 C28 C28 119.7(6) . 2_665 ?
C29 C28 H28A 107.4 . . ?
C28 C28 H28A 107.4 2_665 . ?
C29 C28 H28B 107.4 . . ?
C28 C28 H28B 107.4 2_665 . ?
H28A C28 H28B 106.9 . . ?
N13 C29 C28 119.3(4) . . ?
N13 C29 H29A 107.5 . . ?
C28 C29 H29A 107.5 . . ?
N13 C29 H29B 107.5 . . ?
C28 C29 H29B 107.5 . . ?
H29A C29 H29B 107.0 . . ?
C29 N13 H13A 109.5 . . ?
C29 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C29 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
O1 C1 N2 126.0(3) . . ?
O1 C1 N1 125.3(3) . . ?
N2 C1 N1 108.7(3) . . ?
N1 C2 N3 113.4(3) . . ?
N1 C2 C19 114.2(3) . . ?
N3 C2 C19 115.3(3) . . ?
N1 C2 C3 103.0(3) . . ?
N3 C2 C3 103.0(3) . . ?
C19 C2 C3 106.1(3) . . ?
N4 C3 N2 113.2(3) . . ?
N4 C3 C21 115.8(3) . . ?
N2 C3 C21 114.3(3) . . ?
N4 C3 C2 103.3(3) . . ?
N2 C3 C2 102.7(3) . . ?
C21 C3 C2 105.6(3) . . ?
O4 C4 N3 126.5(3) . . ?
O4 C4 N4 124.8(4) . . ?
N3 C4 N4 108.7(3) . . ?
N2 C5 N5 114.1(3) . . ?
N2 C5 H5A 108.7 . . ?
N5 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
N5 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N4 C6 N7 114.9(3) . . ?
N4 C6 H6A 108.5 . . ?
N7 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
N7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O2 C7 N6 125.3(3) . . ?
O2 C7 N5 125.5(3) . . ?
N6 C7 N5 109.1(3) . . ?
N5 C8 N7 113.0(3) . . ?
N5 C8 C22 115.9(3) . . ?
N7 C8 C22 114.5(3) . . ?
N5 C8 C9 103.2(3) . . ?
N7 C8 C9 102.4(3) . . ?
C22 C8 C9 105.8(3) . . ?
N8 C9 N6 112.3(3) . . ?
N8 C9 C24 113.6(3) . . ?
N6 C9 C24 117.2(3) . . ?
N8 C9 C8 103.0(3) . . ?
N6 C9 C8 103.2(3) . . ?
C24 C9 C8 105.6(3) . . ?
O5 C10 N7 126.1(3) . . ?
O5 C10 N8 126.2(3) . . ?
N7 C10 N8 107.7(3) . . ?
N6 C11 N9 114.4(3) . . ?
N6 C11 H11A 108.7 . . ?
N9 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
N9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N8 C12 N11 114.3(3) . . ?
N8 C12 H12A 108.7 . . ?
N11 C12 H12A 108.7 . . ?
N8 C12 H12B 108.7 . . ?
N11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N9 126.1(3) . . ?
O3 C13 N10 125.5(3) . . ?
N9 C13 N10 108.4(3) . . ?
N9 C14 N11 113.7(3) . . ?
N9 C14 C25 115.3(3) . . ?
N11 C14 C25 114.9(3) . . ?
N9 C14 C15 102.8(3) . . ?
N11 C14 C15 102.4(3) . . ?
C25 C14 C15 105.6(3) . . ?
N10 C15 N12 113.2(3) . . ?
N10 C15 C27 115.5(3) . . ?
N12 C15 C27 114.9(3) . . ?
N10 C15 C14 102.6(3) . . ?
N12 C15 C14 103.2(3) . . ?
C27 C15 C14 105.4(3) . . ?
O6 C16 N12 125.5(4) . . ?
O6 C16 N11 125.5(3) . . ?
N12 C16 N11 109.0(3) . . ?
N10 C17 N3 114.7(3) . 2_665 ?
N10 C17 H17A 108.6 . . ?
N3 C17 H17A 108.6 2_665 . ?
N10 C17 H17B 108.6 . . ?
N3 C17 H17B 108.6 2_665 . ?
H17A C17 H17B 107.6 . . ?
N1 C18 N12 113.5(3) 2_665 . ?
N1 C18 H18A 108.9 2_665 . ?
N12 C18 H18A 108.9 . . ?
N1 C18 H18B 108.9 2_665 . ?
N12 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C2 103.7(3) . . ?
C20 C19 H19A 111.0 . . ?
C2 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
C2 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 C19 105.7(3) . . ?
C21 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C3 105.0(3) . . ?
C20 C21 H21A 110.7 . . ?
C3 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C3 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C8 104.0(3) . . ?
C23 C22 H22A 110.9 . . ?
C8 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C8 C22 H22B 110.9 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 105.1(3) . . ?
C22 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C9 103.9(3) . . ?
C23 C24 H24A 111.0 . . ?
C9 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C9 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C26 C25 C14 104.5(3) . . ?
C26 C25 H25A 110.9 . . ?
C14 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C14 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 109.0(4) . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C15 105.3(3) . . ?
C26 C27 H27A 110.7 . . ?
C15 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C15 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C1 N1 C18 122.4(3) . 2_665 ?
C1 N1 C2 112.6(3) . . ?
C18 N1 C2 125.0(3) 2_665 . ?
C1 N2 C5 121.9(3) . . ?
C1 N2 C3 113.0(3) . . ?
C5 N2 C3 124.6(3) . . ?
C4 N3 C17 121.2(3) . 2_665 ?
C4 N3 C2 112.2(3) . . ?
C17 N3 C2 124.1(3) 2_665 . ?
C4 N4 C6 121.8(3) . . ?
C4 N4 C3 112.2(3) . . ?
C6 N4 C3 123.8(3) . . ?
C7 N5 C8 112.6(3) . . ?
C7 N5 C5 122.3(3) . . ?
C8 N5 C5 123.0(3) . . ?
C7 N6 C11 121.2(3) . . ?
C7 N6 C9 111.8(3) . . ?
C11 N6 C9 124.4(3) . . ?
C10 N7 C6 121.0(3) . . ?
C10 N7 C8 113.7(3) . . ?
C6 N7 C8 124.8(3) . . ?
C10 N8 C12 122.5(3) . . ?
C10 N8 C9 113.0(3) . . ?
C12 N8 C9 124.2(3) . . ?
C13 N9 C14 113.1(3) . . ?
C13 N9 C11 122.0(3) . . ?
C14 N9 C11 124.9(3) . . ?
C13 N10 C17 121.7(3) . . ?
C13 N10 C15 113.1(3) . . ?
C17 N10 C15 125.2(3) . . ?
C16 N11 C12 121.4(3) . . ?
C16 N11 C14 112.6(3) . . ?
C12 N11 C14 124.8(3) . . ?
C16 N12 C15 112.7(3) . . ?
C16 N12 C18 121.2(3) . . ?
C15 N12 C18 124.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.27
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1534795'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QO00376E 2017
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H112 Cl10 N26 O28 Zn2'
_chemical_formula_weight         2131.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.298(3)
_cell_length_b                   12.903(3)
_cell_length_c                   15.662(3)
_cell_angle_alpha                75.259(3)
_cell_angle_beta                 70.211(3)
_cell_angle_gamma                76.684(3)
_cell_volume                     2233.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5102
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      25.8

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26218
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8767
_reflns_number_gt                6928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1394P)²+0.8951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_number_reflns         8767
_refine_ls_number_parameters     505
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23501(5) 0.78462(4) -0.13415(3) 0.04137(14) Uani 0.90 1 d P . .
Zn1' Zn 0.2905(6) 0.7676(5) -0.1212(4) 0.0614(15) Uani 0.10 1 d P . .
Cl2 Cl 0.23180(9) 0.84801(8) -0.00901(6) 0.0533(2) Uani 1 1 d . . .
Cl3 Cl 0.38883(8) 0.84959(8) -0.25408(6) 0.0522(2) Uani 1 1 d . . .
Cl1 Cl 0.06893(11) 0.83890(11) -0.17225(9) 0.0751(3) Uani 1 1 d . . .
O6 O 1.14606(17) 0.67813(18) -0.36102(15) 0.0366(5) Uani 1 1 d . . .
O5 O 1.30242(18) 0.39907(18) -0.36388(16) 0.0375(5) Uani 1 1 d . . .
O4 O 0.83345(18) 0.24450(19) -0.25065(16) 0.0382(5) Uani 1 1 d . . .
O3 O 0.62191(19) 0.68885(19) -0.44284(16) 0.0391(5) Uani 1 1 d . . .
O2 O 0.6905(2) 0.50595(19) -0.24546(18) 0.0441(6) Uani 1 1 d . . .
O1 O 1.08288(18) 0.85361(19) -0.54560(16) 0.0388(5) Uani 1 1 d . . .
N13 N 0.76571(19) 0.66017(19) -0.26019(17) 0.0283(5) Uani 1 1 d . . .
N12 N 0.8404(2) 0.50262(19) -0.18796(17) 0.0287(5) Uani 1 1 d . . .
N11 N 0.94729(19) 0.73020(19) -0.30272(16) 0.0273(5) Uani 1 1 d . . .
N10 N 0.7202(2) 0.8259(2) -0.54074(17) 0.0299(5) Uani 1 1 d . . .
N9 N 0.9451(2) 0.31998(19) -0.19767(17) 0.0283(5) Uani 1 1 d . . .
N8 N 1.2195(2) 0.2417(2) -0.31523(17) 0.0301(5) Uani 1 1 d . . .
N7 N 0.9107(2) 0.8821(2) -0.58298(17) 0.0316(5) Uani 1 1 d . . .
N6 N 0.9017(2) 0.8562(2) -0.43496(17) 0.0294(5) Uani 1 1 d . . .
N5 N 1.1329(2) 0.3812(2) -0.24389(17) 0.0298(5) Uani 1 1 d . . .
N4 N 1.0307(2) 0.1830(2) -0.27290(17) 0.0317(5) Uani 1 1 d . . .
N3 N 1.02843(19) 0.56695(19) -0.24370(17) 0.0285(5) Uani 1 1 d . . .
N1 N 0.7213(2) 0.78257(19) -0.39408(17) 0.0289(5) Uani 1 1 d . . .
C27 C 1.2261(2) 0.3459(2) -0.31335(19) 0.0274(6) Uani 1 1 d . . .
C26 C 1.0505(2) 0.6598(2) -0.30707(19) 0.0278(6) Uani 1 1 d . . .
C25 C 0.7590(2) 0.5525(2) -0.23283(19) 0.0279(6) Uani 1 1 d . . .
C24 C 1.0631(2) 0.2971(2) -0.18995(19) 0.0268(6) Uani 1 1 d . . .
C23 C 0.7793(2) 0.8783(2) -0.4314(2) 0.0271(6) Uani 1 1 d . . .
C22 C 1.1224(2) 0.1998(2) -0.2412(2) 0.0292(6) Uani 1 1 d . . .
C21 C 0.9757(2) 0.8621(2) -0.5229(2) 0.0292(6) Uani 1 1 d . . .
C20 C 0.9086(2) 0.5781(2) -0.18303(19) 0.0270(6) Uani 1 1 d . . .
C19 C 0.8485(2) 0.3891(2) -0.1456(2) 0.0299(6) Uani 1 1 d . . .
H19A H 0.7761 0.3649 -0.1377 0.036 Uiso 1 1 calc R . .
H19B H 0.8567 0.3805 -0.0846 0.036 Uiso 1 1 calc R . .
C18 C 0.9274(2) 0.2487(2) -0.24124(19) 0.0291(6) Uani 1 1 d . . .
C17 C 0.7856(2) 0.9033(2) -0.5361(2) 0.0281(6) Uani 1 1 d . . .
C16 C 0.6821(2) 0.7585(2) -0.4580(2) 0.0294(6) Uani 1 1 d . . .
C15 C 1.0701(3) 0.2550(3) -0.0905(2) 0.0383(7) Uani 1 1 d . . .
H15A H 1.0879 0.3105 -0.0678 0.046 Uiso 1 1 calc R . .
H15B H 0.9968 0.2330 -0.0493 0.046 Uiso 1 1 calc R . .
C14 C 0.7939(3) 0.7564(3) -0.1503(2) 0.0369(7) Uani 1 1 d . . .
H14A H 0.8438 0.8064 -0.1534 0.044 Uiso 1 1 calc R . .
H14B H 0.7183 0.7970 -0.1540 0.044 Uiso 1 1 calc R . .
C13 C 0.9433(2) 0.8397(2) -0.3552(2) 0.0301(6) Uani 1 1 d . . .
H13A H 1.0211 0.8588 -0.3761 0.036 Uiso 1 1 calc R . .
H13B H 0.8925 0.8885 -0.3148 0.036 Uiso 1 1 calc R . .
C12 C 0.8504(2) 0.6899(2) -0.22769(19) 0.0258(5) Uani 1 1 d . . .
C11 C 0.7079(3) 0.9800(2) -0.3927(2) 0.0348(6) Uani 1 1 d . . .
H11A H 0.6545 0.9603 -0.3315 0.042 Uiso 1 1 calc R . .
H11B H 0.7589 1.0254 -0.3897 0.042 Uiso 1 1 calc R . .
C10 C 0.6917(2) 0.8229(3) -0.6225(2) 0.0313(6) Uani 1 1 d . . .
H10A H 0.6786 0.8966 -0.6562 0.038 Uiso 1 1 calc R . .
H10B H 0.6190 0.7942 -0.6032 0.038 Uiso 1 1 calc R . .
C8 C 1.1220(2) 0.4853(2) -0.2190(2) 0.0309(6) Uani 1 1 d . . .
H8A H 1.1082 0.4739 -0.1528 0.037 Uiso 1 1 calc R . .
H8B H 1.1955 0.5128 -0.2493 0.037 Uiso 1 1 calc R . .
C9 C 1.1594(3) 0.1059(3) -0.1684(2) 0.0406(7) Uani 1 1 d . . .
H9A H 1.1021 0.0570 -0.1416 0.049 Uiso 1 1 calc R . .
H9B H 1.2350 0.0653 -0.1954 0.049 Uiso 1 1 calc R . .
C7 C 0.9618(3) 0.9051(2) -0.6829(2) 0.0329(6) Uani 1 1 d . . .
H7A H 0.9152 0.9690 -0.7086 0.039 Uiso 1 1 calc R . .
H7B H 1.0398 0.9216 -0.6972 0.039 Uiso 1 1 calc R . .
C6 C 0.8938(3) 0.5885(3) -0.0839(2) 0.0369(7) Uani 1 1 d . . .
H6A H 0.8858 0.5194 -0.0416 0.044 Uiso 1 1 calc R . .
H6B H 0.9595 0.6157 -0.0812 0.044 Uiso 1 1 calc R . .
C5 C 0.6789(2) 0.7374(2) -0.2969(2) 0.0306(6) Uani 1 1 d . . .
H5A H 0.6130 0.7017 -0.2868 0.037 Uiso 1 1 calc R . .
H5B H 0.6506 0.7961 -0.2628 0.037 Uiso 1 1 calc R . .
C4 C 0.7813(3) 0.6699(3) -0.0620(2) 0.0409(7) Uani 1 1 d . . .
H4A H 0.7745 0.7009 -0.0098 0.049 Uiso 1 1 calc R . .
H4B H 0.7132 0.6358 -0.0482 0.049 Uiso 1 1 calc R . .
C3 C 0.7277(3) 1.0213(3) -0.5553(2) 0.0396(7) Uani 1 1 d . . .
H3A H 0.7848 1.0702 -0.5761 0.047 Uiso 1 1 calc R . .
H3B H 0.6878 1.0330 -0.6016 0.047 Uiso 1 1 calc R . .
C2 C 0.6414(3) 1.0374(3) -0.4622(3) 0.0475(8) Uani 1 1 d . . .
H2A H 0.5723 1.0054 -0.4500 0.057 Uiso 1 1 calc R . .
H2B H 0.6177 1.1140 -0.4599 0.057 Uiso 1 1 calc R . .
C1 C 1.1653(6) 0.1614(4) -0.0970(3) 0.0831(16) Uani 1 1 d . . .
H1A H 1.1553 0.1120 -0.0377 0.100 Uiso 1 1 calc R . .
H1B H 1.2405 0.1854 -0.1153 0.100 Uiso 1 1 calc R . .
Cl5 Cl 0.47805(9) 0.82127(9) 0.27681(8) 0.0626(3) Uani 1 1 d . . .
Cl4 Cl 0.26561(14) 0.60089(9) -0.10480(8) 0.0799(4) Uani 1 1 d . . .
N14 N 0.7375(3) 0.3259(3) -0.4010(3) 0.0589(9) Uani 1 1 d D . .
H14C H 0.6663 0.3177 -0.3981 0.088 Uiso 1 1 calc R . .
H14D H 0.7409 0.3205 -0.3441 0.088 Uiso 1 1 calc R . .
H14E H 0.7903 0.2745 -0.4273 0.088 Uiso 1 1 calc R . .
C30 C 0.7620(3) 0.4326(3) -0.4559(3) 0.0471(8) Uani 1 1 d D . .
H30A H 0.7075 0.4894 -0.4260 0.057 Uiso 1 1 calc R . .
H30B H 0.7537 0.4410 -0.5168 0.057 Uiso 1 1 calc R . .
C29 C 0.8854(5) 0.4405(6) -0.4638(5) 0.101(2) Uani 1 1 d D . .
H29A H 0.8880 0.4323 -0.4012 0.122 Uiso 1 1 calc R . .
H29C H 0.9344 0.3769 -0.4867 0.122 Uiso 1 1 calc R . .
C28 C 0.9404(6) 0.5263(8) -0.5145(10) 0.267(9) Uani 1 1 d D . .
H28A H 0.9023 0.5936 -0.4932 0.321 Uiso 1 1 calc R . .
H28B H 0.9520 0.5357 -0.5803 0.321 Uiso 1 1 calc R . .


_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 Zn1' 0.746(8) . ?
Zn1 Cl1 2.2297(13) . ?
Zn1 Cl4 2.2639(13) . ?
Zn1 Cl2 2.2936(11) . ?
Zn1 Cl3 2.3092(11) . ?
Zn1' Cl2 2.100(5) . ?
Zn1' Cl3 2.163(5) . ?
Zn1' Cl4 2.180(6) . ?
O6 C26 1.227(3) . ?
O5 C27 1.224(4) . ?
O4 C18 1.228(4) . ?
O3 C16 1.221(4) . ?
O2 C25 1.231(4) . ?
O1 C21 1.229(4) . ?
N13 C25 1.358(4) . ?
N13 C5 1.449(4) . ?
N13 C12 1.460(3) . ?
N12 C25 1.364(4) . ?
N12 C19 1.442(4) . ?
N12 C20 1.454(4) . ?
N11 C26 1.372(4) . ?
N11 C13 1.442(4) . ?
N11 C12 1.448(4) . ?
N10 C16 1.362(4) . ?
N10 C10 1.448(4) . ?
N10 C17 1.448(4) . ?
N9 C18 1.368(4) . ?
N9 C19 1.448(4) . ?
N9 C24 1.454(3) . ?
N8 C27 1.373(4) . ?
N8 C22 1.450(4) . ?
N8 C10 1.454(4) 2_764 ?
N7 C21 1.372(4) . ?
N7 C7 1.455(4) . ?
N7 C17 1.458(4) . ?
N6 C21 1.364(4) . ?
N6 C23 1.452(4) . ?
N6 C13 1.454(4) . ?
N5 C27 1.368(4) . ?
N5 C24 1.449(4) . ?
N5 C8 1.457(4) . ?
N4 C18 1.367(4) . ?
N4 C7 1.445(4) 2_764 ?
N4 C22 1.454(4) . ?
N3 C26 1.362(4) . ?
N3 C8 1.456(4) . ?
N3 C20 1.456(3) . ?
N1 C16 1.374(4) . ?
N1 C5 1.442(4) . ?
N1 C23 1.460(4) . ?
C24 C15 1.539(4) . ?
C24 C22 1.564(4) . ?
C23 C11 1.540(4) . ?
C23 C17 1.566(4) . ?
C22 C9 1.539(4) . ?
C20 C6 1.538(4) . ?
C20 C12 1.560(4) . ?
C17 C3 1.527(4) . ?
C15 C1 1.474(6) . ?
C14 C4 1.527(5) . ?
C14 C12 1.540(4) . ?
C11 C2 1.521(5) . ?
C10 N8 1.454(4) 2_764 ?
C9 C1 1.502(6) . ?
C7 N4 1.445(4) 2_764 ?
C6 C4 1.525(5) . ?
C3 C2 1.517(5) . ?
N14 C30 1.463(5) . ?
C30 C29 1.506(5) . ?
C29 C28 1.359(8) . ?
C28 C28 1.630(10) 2_764 ?

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' Zn1 Cl1 178.8(5) . . ?
Zn1' Zn1 Cl4 74.1(5) . . ?
Cl1 Zn1 Cl4 107.04(6) . . ?
Zn1' Zn1 Cl2 65.7(4) . . ?
Cl1 Zn1 Cl2 113.38(5) . . ?
Cl4 Zn1 Cl2 110.33(5) . . ?
Zn1' Zn1 Cl3 69.4(4) . . ?
Cl1 Zn1 Cl3 110.34(5) . . ?
Cl4 Zn1 Cl3 110.29(5) . . ?
Cl2 Zn1 Cl3 105.48(4) . . ?
Zn1 Zn1' Cl2 95.4(5) . . ?
Zn1 Zn1' Cl3 91.7(5) . . ?
Cl2 Zn1' Cl3 118.5(3) . . ?
Zn1 Zn1' Cl4 86.7(4) . . ?
Cl2 Zn1' Cl4 121.8(3) . . ?
Cl3 Zn1' Cl4 119.6(3) . . ?
Zn1' Cl2 Zn1 18.9(2) . . ?
Zn1' Cl3 Zn1 18.8(2) . . ?
C25 N13 C5 122.1(2) . . ?
C25 N13 C12 112.0(2) . . ?
C5 N13 C12 124.3(2) . . ?
C25 N12 C19 121.7(2) . . ?
C25 N12 C20 112.3(2) . . ?
C19 N12 C20 125.8(2) . . ?
C26 N11 C13 122.2(2) . . ?
C26 N11 C12 112.3(2) . . ?
C13 N11 C12 124.4(2) . . ?
C16 N10 C10 122.7(2) . . ?
C16 N10 C17 112.8(2) . . ?
C10 N10 C17 124.4(2) . . ?
C18 N9 C19 121.8(2) . . ?
C18 N9 C24 111.8(2) . . ?
C19 N9 C24 124.5(2) . . ?
C27 N8 C22 112.3(2) . . ?
C27 N8 C10 123.2(2) . 2_764 ?
C22 N8 C10 124.1(2) . 2_764 ?
C21 N7 C7 122.7(2) . . ?
C21 N7 C17 111.8(2) . . ?
C7 N7 C17 123.9(2) . . ?
C21 N6 C23 112.9(2) . . ?
C21 N6 C13 122.4(2) . . ?
C23 N6 C13 124.4(2) . . ?
C27 N5 C24 112.5(2) . . ?
C27 N5 C8 121.4(2) . . ?
C24 N5 C8 125.2(2) . . ?
C18 N4 C7 122.2(2) . 2_764 ?
C18 N4 C22 111.7(2) . . ?
C7 N4 C22 125.1(2) 2_764 . ?
C26 N3 C8 122.0(2) . . ?
C26 N3 C20 111.7(2) . . ?
C8 N3 C20 122.8(2) . . ?
C16 N1 C5 121.4(2) . . ?
C16 N1 C23 111.8(2) . . ?
C5 N1 C23 124.5(2) . . ?
O5 C27 N5 124.8(3) . . ?
O5 C27 N8 126.6(3) . . ?
N5 C27 N8 108.6(2) . . ?
O6 C26 N3 126.3(3) . . ?
O6 C26 N11 124.7(3) . . ?
N3 C26 N11 109.0(2) . . ?
O2 C25 N13 126.2(3) . . ?
O2 C25 N12 124.5(3) . . ?
N13 C25 N12 109.3(2) . . ?
N5 C24 N9 113.6(2) . . ?
N5 C24 C15 115.0(2) . . ?
N9 C24 C15 114.3(2) . . ?
N5 C24 C22 103.2(2) . . ?
N9 C24 C22 103.2(2) . . ?
C15 C24 C22 105.6(2) . . ?
N6 C23 N1 113.6(2) . . ?
N6 C23 C11 115.2(2) . . ?
N1 C23 C11 114.2(2) . . ?
N6 C23 C17 102.7(2) . . ?
N1 C23 C17 103.0(2) . . ?
C11 C23 C17 106.3(2) . . ?
N8 C22 N4 113.8(2) . . ?
N8 C22 C9 114.2(2) . . ?
N4 C22 C9 115.0(2) . . ?
N8 C22 C24 103.2(2) . . ?
N4 C22 C24 103.4(2) . . ?
C9 C22 C24 105.5(2) . . ?
O1 C21 N6 126.1(3) . . ?
O1 C21 N7 125.1(3) . . ?
N6 C21 N7 108.8(2) . . ?
N12 C20 N3 113.8(2) . . ?
N12 C20 C6 113.9(2) . . ?
N3 C20 C6 115.6(2) . . ?
N12 C20 C12 102.9(2) . . ?
N3 C20 C12 103.4(2) . . ?
C6 C20 C12 105.2(2) . . ?
N12 C19 N9 114.2(2) . . ?
O4 C18 N4 125.3(3) . . ?
O4 C18 N9 125.3(3) . . ?
N4 C18 N9 109.5(2) . . ?
N10 C17 N7 114.0(2) . . ?
N10 C17 C3 113.9(2) . . ?
N7 C17 C3 115.3(3) . . ?
N10 C17 C23 103.1(2) . . ?
N7 C17 C23 103.3(2) . . ?
C3 C17 C23 105.3(2) . . ?
O3 C16 N10 125.7(3) . . ?
O3 C16 N1 125.4(3) . . ?
N10 C16 N1 108.9(2) . . ?
C1 C15 C24 104.7(3) . . ?
C4 C14 C12 103.4(2) . . ?
N11 C13 N6 114.0(2) . . ?
N11 C12 N13 112.7(2) . . ?
N11 C12 C14 116.2(2) . . ?
N13 C12 C14 113.7(2) . . ?
N11 C12 C20 103.0(2) . . ?
N13 C12 C20 103.1(2) . . ?
C14 C12 C20 106.4(2) . . ?
C2 C11 C23 103.3(2) . . ?
N10 C10 N8 114.7(2) . 2_764 ?
N3 C8 N5 114.2(2) . . ?
C1 C9 C22 104.0(3) . . ?
N4 C7 N7 113.9(2) 2_764 . ?
C4 C6 C20 102.8(2) . . ?
N1 C5 N13 114.1(2) . . ?
C6 C4 C14 103.9(2) . . ?
C2 C3 C17 103.3(3) . . ?
C3 C2 C11 104.6(3) . . ?
C15 C1 C9 106.9(4) . . ?
Zn1' Cl4 Zn1 19.2(2) . . ?
N14 C30 C29 107.8(4) . . ?
C28 C29 C30 124.1(5) . . ?
C29 C28 C28 93.1(7) . 2_764 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.081

# SQUEEZE RESULTS (APPEND TO CIF)                        
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,     
# Recovered number of Electrons in the Void and          
# Details about the Squeezed Material                    
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.047 0.024 465 168 ' '
_platon_squeeze_details          
;                                                        
;
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1554031'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QO00376E 2017
_audit_update_record             
;
2017-06-03 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H108 Cl10 N26 O28 Zn2'
_chemical_formula_weight         2150.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.315(4)
_cell_length_b                   12.875(4)
_cell_length_c                   15.525(6)
_cell_angle_alpha                75.131(11)
_cell_angle_beta                 70.361(11)
_cell_angle_gamma                77.820(10)
_cell_volume                     2219.6(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2989
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      21.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14373
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7854
_reflns_number_gt                5078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1835P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7854
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2457
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.75968(9) 0.28208(6) 0.37016(6) 0.0689(3) Uani 1 1 d . . .
Cl2 Cl 0.89798(13) 0.36465(14) 0.24661(12) 0.0588(5) Uani 1 1 d . . .
Cl4 Cl 0.73146(17) 0.35714(13) 0.49587(12) 0.0607(5) Uani 1 1 d . . .
Cl1 Cl 0.03028(18) 0.69272(18) 0.22128(15) 0.0775(6) Uani 1 1 d . . .
Cl3 Cl 0.5940(3) 0.3100(3) 0.32765(18) 0.1198(11) Uani 1 1 d . . .
O6 O 0.6431(3) 1.1797(3) 0.1322(3) 0.0387(9) Uani 1 1 d . . .
O5 O 0.5766(3) 1.3649(3) -0.0460(3) 0.0416(9) Uani 1 1 d . . .
O4 O 0.3377(3) 0.7354(3) 0.2430(3) 0.0384(9) Uani 1 1 d . . .
O3 O 0.1140(3) 1.1930(3) 0.0592(3) 0.0386(9) Uani 1 1 d . . .
O2 O 0.1938(3) 1.1041(3) -0.1350(3) 0.0392(9) Uani 1 1 d . . .
O1 O 0.1890(3) 1.0036(3) 0.2489(3) 0.0432(9) Uani 1 1 d . . .
N12 N 0.3400(3) 0.9967(3) 0.3073(3) 0.0276(9) Uani 1 1 d . . .
N11 N 0.2145(3) 1.3314(3) -0.0408(3) 0.0299(9) Uani 1 1 d . . .
N10 N 0.2781(3) 1.2629(3) -0.1859(3) 0.0304(9) Uani 1 1 d . . .
N9 N 0.4457(3) 0.8151(3) 0.2976(3) 0.0307(9) Uani 1 1 d . . .
C27 C 0.2584(4) 1.0476(4) 0.2628(4) 0.0304(11) Uani 1 1 d . . .
N8 N 0.2635(3) 1.1567(3) 0.2417(3) 0.0293(9) Uani 1 1 d . . .
N7 N 0.5339(3) 0.6746(3) 0.2281(3) 0.0333(9) Uani 1 1 d . . .
N6 N 0.4061(3) 1.3932(3) -0.0839(3) 0.0310(9) Uani 1 1 d . . .
N5 N 0.4451(3) 1.2291(3) 0.1983(3) 0.0288(9) Uani 1 1 d . . .
N4 N 0.3967(3) 1.3612(3) 0.0674(3) 0.0300(9) Uani 1 1 d . . .
N3 N 0.5274(3) 1.0645(3) 0.2527(3) 0.0301(9) Uani 1 1 d . . .
N2 N 0.3667(3) 1.1200(3) -0.2539(3) 0.0317(9) Uani 1 1 d . . .
C25 C 0.3458(4) 0.8822(4) 0.3489(4) 0.0300(11) Uani 1 1 d . . .
H25A H 0.2750 0.8573 0.3527 0.036 Uiso 1 1 calc R . .
H25B H 0.3491 0.8722 0.4121 0.036 Uiso 1 1 calc R . .
N1 N 0.2150(3) 1.2868(3) 0.1087(3) 0.0309(9) Uani 1 1 d . . .
C24 C 0.2744(4) 1.3829(4) 0.0715(4) 0.0294(10) Uani 1 1 d . . .
C23 C 0.4315(4) 0.7410(4) 0.2545(4) 0.0310(11) Uani 1 1 d . . .
C22 C 0.5488(4) 1.1596(4) 0.1889(3) 0.0297(10) Uani 1 1 d . . .
C21 C 0.2712(4) 1.1572(4) -0.1862(4) 0.0291(11) Uani 1 1 d . . .
C20 C 0.1878(4) 1.3260(4) -0.1236(4) 0.0337(11) Uani 1 1 d . . .
H20A H 0.1742 1.3993 -0.1583 0.040 Uiso 1 1 calc R . .
H20B H 0.1162 1.2947 -0.1043 0.040 Uiso 1 1 calc R . .
C19 C 0.1746(4) 1.2365(4) 0.2079(4) 0.0335(11) Uani 1 1 d . . .
H19A H 0.1079 1.2009 0.2184 0.040 Uiso 1 1 calc R . .
H19B H 0.1489 1.2930 0.2442 0.040 Uiso 1 1 calc R . .
C18 C 0.1753(4) 1.2635(4) 0.0432(4) 0.0314(11) Uani 1 1 d . . .
C17 C 0.3778(4) 1.3043(4) -0.2614(4) 0.0298(11) Uani 1 1 d . . .
C16 C 0.3501(4) 1.1848(4) 0.2730(3) 0.0261(10) Uani 1 1 d . . .
C15 C 0.4699(4) 1.3721(4) -0.0230(4) 0.0307(11) Uani 1 1 d . . .
C14 C 0.4407(4) 1.3409(4) 0.1469(4) 0.0330(11) Uani 1 1 d . . .
H14A H 0.3918 1.3875 0.1894 0.040 Uiso 1 1 calc R . .
H14B H 0.5184 1.3611 0.1250 0.040 Uiso 1 1 calc R . .
C13 C 0.6229(4) 0.9855(4) 0.2764(4) 0.0317(11) Uani 1 1 d . . .
H13A H 0.6955 1.0150 0.2434 0.038 Uiso 1 1 calc R . .
H13B H 0.6117 0.9754 0.3428 0.038 Uiso 1 1 calc R . .
C12 C 0.2803(4) 1.4101(4) -0.0347(3) 0.0291(10) Uani 1 1 d . . .
C11 C 0.5439(5) 0.5841(4) 0.1846(4) 0.0356(12) Uani 1 1 d . . .
H11A H 0.5916 0.5225 0.2110 0.043 Uiso 1 1 calc R . .
H11B H 0.4671 0.5639 0.1998 0.043 Uiso 1 1 calc R . .
C10 C 0.4086(4) 1.0714(4) 0.3155(3) 0.0264(10) Uani 1 1 d . . .
C9 C 0.5642(5) 0.7565(5) 0.4115(4) 0.0407(13) Uani 1 1 d . . .
H9A H 0.5764 0.8150 0.4345 0.049 Uiso 1 1 calc R . .
H9B H 0.4924 0.7295 0.4519 0.049 Uiso 1 1 calc R . .
C8 C 0.5613(4) 0.7945(4) 0.3097(4) 0.0305(11) Uani 1 1 d . . .
C7 C 0.2039(4) 1.4821(4) 0.1127(4) 0.0370(12) Uani 1 1 d . . .
H7A H 0.1519 1.4600 0.1748 0.044 Uiso 1 1 calc R . .
H7B H 0.2548 1.5283 0.1156 0.044 Uiso 1 1 calc R . .
C6 C 0.3946(5) 1.0749(4) 0.4172(4) 0.0382(12) Uani 1 1 d . . .
H6A H 0.3864 1.0038 0.4575 0.046 Uiso 1 1 calc R . .
H6B H 0.4601 1.1016 0.4216 0.046 Uiso 1 1 calc R . .
C5 C 0.2819(5) 1.1546(5) 0.4418(4) 0.0443(13) Uani 1 1 d . . .
H5A H 0.2141 1.1204 0.4529 0.053 Uiso 1 1 calc R . .
H5B H 0.2743 1.1814 0.4968 0.053 Uiso 1 1 calc R . .
C4 C 0.3426(5) 1.3955(4) -0.3379(4) 0.0418(13) Uani 1 1 d . . .
H4A H 0.2682 1.4370 -0.3124 0.050 Uiso 1 1 calc R . .
H4B H 0.4010 1.4442 -0.3677 0.050 Uiso 1 1 calc R . .
C3 C 0.2208(5) 1.5282(4) -0.0518(4) 0.0395(12) Uani 1 1 d . . .
H3A H 0.2770 1.5789 -0.0725 0.047 Uiso 1 1 calc R . .
H3B H 0.1799 1.5403 -0.0978 0.047 Uiso 1 1 calc R . .
C2 C 0.2962(5) 1.2462(4) 0.3556(4) 0.0385(12) Uani 1 1 d . . .
H2A H 0.3479 1.2940 0.3548 0.046 Uiso 1 1 calc R . .
H2B H 0.2217 1.2884 0.3532 0.046 Uiso 1 1 calc R . .
C1 C 0.1361(5) 1.5392(5) 0.0442(5) 0.0498(15) Uani 1 1 d . . .
H1A H 0.1115 1.6150 0.0482 0.060 Uiso 1 1 calc R . .
H1B H 0.0678 1.5050 0.0566 0.060 Uiso 1 1 calc R . .
N13 N 0.2559(4) 0.8251(4) 0.0843(4) 0.0547(14) Uani 1 1 d . . .
H13E H 0.1830 0.8148 0.0949 0.082 Uiso 1 1 calc R . .
H13F H 0.2730 0.8076 0.1380 0.082 Uiso 1 1 calc R . .
H13G H 0.3041 0.7835 0.0456 0.082 Uiso 1 1 calc R . .
C33 C 0.3894(4) 0.9691(4) 0.0210(3) 0.0293(10) Uani 1 1 d . . .
C32 C 0.4814(5) 0.8936(4) 0.0367(5) 0.0473(15) Uani 1 1 d . . .
H32A H 0.4715 0.8210 0.0604 0.057 Uiso 1 1 calc R . .
C31 C 0.2686(4) 0.9399(4) 0.0421(4) 0.0395(13) Uani 1 1 d . . .
H31A H 0.2134 0.9843 0.0840 0.047 Uiso 1 1 calc R . .
H31B H 0.2480 0.9582 -0.0156 0.047 Uiso 1 1 calc R . .
C30 C 0.4085(5) 1.0732(4) -0.0167(5) 0.0489(15) Uani 1 1 d . . .
H30A H 0.3476 1.1245 -0.0298 0.059 Uiso 1 1 calc R . .
Cl5 Cl 0.8210(5) 0.1045(2) 0.4057(2) 0.240(3) Uani 1 1 d . . .
O1W O 0.8647(4) 0.1827(4) 0.1369(4) 0.0679(13) Uani 1 1 d . . .
O5W O -0.0750(6) 0.8487(6) 0.3402(5) 0.114(2) Uani 1 1 d . . .
C28 C 0.6647(7) 0.6680(6) 0.4061(5) 0.0663(19) Uani 1 1 d . . .
H28A H 0.6592 0.6215 0.4670 0.080 Uiso 1 1 calc R . .
H28B H 0.7376 0.6979 0.3834 0.080 Uiso 1 1 calc R . .
O4W O 0.2266(9) 0.5460(7) 0.3238(7) 0.149(3) Uani 1 1 d . . .
O3W O 0.0272(8) 0.8053(9) 0.4690(9) 0.182(4) Uani 1 1 d . . .
O2W O -0.0310(11) 0.4857(10) 0.3766(10) 0.206(6) 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 Cl5 2.237(3) . ?
Zn1 Cl3 2.281(3) . ?
Zn1 Cl2 2.2873(18) . ?
Zn1 Cl4 2.288(2) . ?
O6 C22 1.230(6) . ?
O5 C15 1.230(6) . ?
O4 C23 1.245(6) . ?
O3 C18 1.226(6) . ?
O2 C21 1.223(6) . ?
O1 C27 1.220(6) . ?
N12 C27 1.368(6) . ?
N12 C25 1.447(6) . ?
N12 C10 1.461(6) . ?
N11 C18 1.367(7) . ?
N11 C20 1.450(6) . ?
N11 C12 1.463(6) . ?
N10 C21 1.383(6) . ?
N10 C20 1.459(6) . ?
N10 C17 1.468(6) . ?
N9 C23 1.365(6) . ?
N9 C8 1.458(6) . ?
N9 C25 1.463(6) . ?
C27 N8 1.367(6) . ?
N8 C16 1.452(6) . ?
N8 C19 1.471(6) . ?
N7 C23 1.367(6) . ?
N7 C17 1.448(6) 2_675 ?
N7 C11 1.455(6) . ?
N6 C15 1.365(6) . ?
N6 C11 1.450(7) 2_675 ?
N6 C12 1.476(6) . ?
N5 C22 1.383(6) . ?
N5 C16 1.439(6) . ?
N5 C14 1.456(6) . ?
N4 C15 1.380(7) . ?
N4 C14 1.453(6) . ?
N4 C24 1.455(6) . ?
N3 C22 1.374(6) . ?
N3 C10 1.460(6) . ?
N3 C13 1.466(6) . ?
N2 C21 1.380(6) . ?
N2 C13 1.458(6) 2_675 ?
N2 C8 1.467(6) 2_675 ?
N1 C18 1.383(7) . ?
N1 C24 1.460(6) . ?
N1 C19 1.465(7) . ?
C24 C7 1.540(7) . ?
C24 C12 1.574(7) . ?
C17 N7 1.448(6) 2_675 ?
C17 C4 1.547(7) . ?
C17 C8 1.566(7) 2_675 ?
C16 C2 1.560(7) . ?
C16 C10 1.570(6) . ?
C13 N2 1.458(6) 2_675 ?
C12 C3 1.541(7) . ?
C11 N6 1.450(7) 2_675 ?
C10 C6 1.541(7) . ?
C9 C28 1.490(9) . ?
C9 C8 1.540(7) . ?
C8 N2 1.467(6) 2_675 ?
C8 C17 1.566(7) 2_675 ?
C7 C1 1.519(8) . ?
C6 C5 1.540(8) . ?
C5 C2 1.527(8) . ?
C4 C28 1.529(9) 2_675 ?
C3 C1 1.526(9) . ?
N13 C31 1.474(7) . ?
C33 C30 1.353(7) . ?
C33 C32 1.374(7) . ?
C33 C31 1.519(7) . ?
C32 C30 1.418(7) 2_675 ?
C30 C32 1.418(7) 2_675 ?
C28 C4 1.529(9) 2_675 ?

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
Cl5 Zn1 Cl3 110.6(2) . . ?
Cl5 Zn1 Cl2 109.99(13) . . ?
Cl3 Zn1 Cl2 107.58(9) . . ?
Cl5 Zn1 Cl4 108.82(12) . . ?
Cl3 Zn1 Cl4 111.57(10) . . ?
Cl2 Zn1 Cl4 108.27(8) . . ?
C27 N12 C25 121.3(4) . . ?
C27 N12 C10 113.0(4) . . ?
C25 N12 C10 125.5(4) . . ?
C18 N11 C20 122.4(4) . . ?
C18 N11 C12 111.9(4) . . ?
C20 N11 C12 125.6(4) . . ?
C21 N10 C20 122.2(4) . . ?
C21 N10 C17 111.5(4) . . ?
C20 N10 C17 125.9(4) . . ?
C23 N9 C8 111.6(4) . . ?
C23 N9 C25 121.3(4) . . ?
C8 N9 C25 124.6(4) . . ?
O1 C27 N8 125.9(4) . . ?
O1 C27 N12 125.6(4) . . ?
N8 C27 N12 108.3(4) . . ?
C27 N8 C16 112.9(4) . . ?
C27 N8 C19 122.1(4) . . ?
C16 N8 C19 123.9(4) . . ?
C23 N7 C17 111.7(4) . 2_675 ?
C23 N7 C11 122.3(4) . . ?
C17 N7 C11 125.4(4) 2_675 . ?
C15 N6 C11 123.6(4) . 2_675 ?
C15 N6 C12 111.0(4) . . ?
C11 N6 C12 124.4(4) 2_675 . ?
C22 N5 C16 113.0(4) . . ?
C22 N5 C14 121.6(4) . . ?
C16 N5 C14 124.7(4) . . ?
C15 N4 C14 121.8(4) . . ?
C15 N4 C24 112.5(4) . . ?
C14 N4 C24 125.4(4) . . ?
C22 N3 C10 112.2(4) . . ?
C22 N3 C13 121.0(4) . . ?
C10 N3 C13 122.8(4) . . ?
C21 N2 C13 121.2(4) . 2_675 ?
C21 N2 C8 112.2(4) . 2_675 ?
C13 N2 C8 125.5(4) 2_675 2_675 ?
N12 C25 N9 113.9(4) . . ?
C18 N1 C24 111.8(4) . . ?
C18 N1 C19 121.6(4) . . ?
C24 N1 C19 124.9(4) . . ?
N4 C24 N1 113.8(4) . . ?
N4 C24 C7 115.7(4) . . ?
N1 C24 C7 113.2(4) . . ?
N4 C24 C12 102.6(4) . . ?
N1 C24 C12 103.0(4) . . ?
C7 C24 C12 106.8(4) . . ?
O4 C23 N9 124.1(5) . . ?
O4 C23 N7 126.1(5) . . ?
N9 C23 N7 109.8(4) . . ?
O6 C22 N3 126.3(4) . . ?
O6 C22 N5 125.5(4) . . ?
N3 C22 N5 108.1(4) . . ?
O2 C21 N2 124.9(4) . . ?
O2 C21 N10 126.1(4) . . ?
N2 C21 N10 109.0(4) . . ?
N11 C20 N10 114.7(4) . . ?
N1 C19 N8 113.9(4) . . ?
O3 C18 N11 125.9(5) . . ?
O3 C18 N1 124.6(5) . . ?
N11 C18 N1 109.5(4) . . ?
N7 C17 N10 113.3(4) 2_675 . ?
N7 C17 C4 115.3(4) 2_675 . ?
N10 C17 C4 113.5(4) . . ?
N7 C17 C8 103.6(4) 2_675 2_675 ?
N10 C17 C8 103.9(4) . 2_675 ?
C4 C17 C8 105.7(4) . 2_675 ?
N5 C16 N8 113.9(4) . . ?
N5 C16 C2 116.0(4) . . ?
N8 C16 C2 113.4(4) . . ?
N5 C16 C10 103.3(3) . . ?
N8 C16 C10 103.2(3) . . ?
C2 C16 C10 105.3(4) . . ?
O5 C15 N6 124.7(5) . . ?
O5 C15 N4 125.5(5) . . ?
N6 C15 N4 109.7(4) . . ?
N4 C14 N5 114.7(4) . . ?
N2 C13 N3 114.3(4) 2_675 . ?
N11 C12 N6 114.4(4) . . ?
N11 C12 C3 113.5(4) . . ?
N6 C12 C3 115.1(4) . . ?
N11 C12 C24 103.4(4) . . ?
N6 C12 C24 103.8(4) . . ?
C3 C12 C24 104.7(4) . . ?
N6 C11 N7 114.0(4) 2_675 . ?
N3 C10 N12 113.5(4) . . ?
N3 C10 C6 116.2(4) . . ?
N12 C10 C6 113.6(4) . . ?
N3 C10 C16 103.0(4) . . ?
N12 C10 C16 102.4(3) . . ?
C6 C10 C16 106.1(4) . . ?
C28 C9 C8 103.6(5) . . ?
N9 C8 N2 113.2(4) . 2_675 ?
N9 C8 C9 115.2(4) . . ?
N2 C8 C9 114.7(4) 2_675 . ?
N9 C8 C17 103.1(4) . 2_675 ?
N2 C8 C17 103.1(4) 2_675 2_675 ?
C9 C8 C17 105.7(4) . 2_675 ?
C1 C7 C24 103.0(4) . . ?
C5 C6 C10 102.1(4) . . ?
C2 C5 C6 103.7(4) . . ?
C28 C4 C17 102.4(4) 2_675 . ?
C1 C3 C12 102.9(4) . . ?
C5 C2 C16 103.3(4) . . ?
C7 C1 C3 105.0(5) . . ?
C30 C33 C32 118.3(5) . . ?
C30 C33 C31 119.0(4) . . ?
C32 C33 C31 122.7(4) . . ?
C33 C32 C30 119.7(5) . 2_675 ?
N13 C31 C33 115.0(4) . . ?
C33 C30 C32 122.0(5) . 2_675 ?
C9 C28 C4 105.4(5) . 2_675 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.119

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 44 28 ' '
2 0.067 0.017 0.444 7 1 ' '
3 0.125 0.371 0.503 14 4 ' '
4 0.874 0.629 0.497 14 3 ' '
5 0.930 0.983 0.558 7 1 ' '
_platon_squeeze_details          
;
;
