# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1410763'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H47 N5 O9 Zn2'
_chemical_formula_sum            'C75 H47 N5 O9 Zn2'
_chemical_formula_weight         1292.96

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   28.525
_cell_length_b                   29.966
_cell_length_c                   14.784
_cell_angle_alpha                90.00
_cell_angle_beta                 109.02
_cell_angle_gamma                90.00
_cell_volume                     11947.1
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33906
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.10
_reflns_number_total             12815
_reflns_number_gt                6624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.1166P)²+549.0451P] 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         12815
_refine_ls_number_parameters     821
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1421
_refine_ls_wR_factor_ref         0.4121
_refine_ls_wR_factor_gt          0.3663
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002

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 0.36630(5) 0.13230(4) 0.85985(10) 0.0237(4) Uani 1 1 d . . .
Zn2 Zn 0.38426(5) 0.11534(5) 1.13991(10) 0.0259(4) Uani 1 1 d . . .
O7 O 0.3285(3) 0.1508(3) 1.0379(6) 0.032(2) Uani 1 1 d . . .
O4 O 0.4166(3) 0.0958(3) 0.9617(6) 0.033(2) Uani 1 1 d . . .
O2 O 0.4143(4) 0.0983(3) 1.2892(7) 0.046(3) Uani 1 1 d . . .
O8 O 0.3238(3) 0.1795(3) 0.8963(6) 0.029(2) Uani 1 1 d . . .
N5 N 0.3272(4) 0.0656(3) 1.1213(8) 0.033(3) Uani 1 1 d . . .
O3 O 0.4274(3) 0.0692(3) 1.1070(7) 0.038(2) Uani 1 1 d . . .
N8 N 0.4263(4) 0.1782(3) 0.8803(7) 0.028(2) Uani 1 1 d . . .
N9 N 0.4327(4) 0.1690(3) 1.1380(7) 0.029(2) Uani 1 1 d . . .
O6 O 0.3431(3) 0.1493(3) 0.7126(6) 0.040(2) Uani 1 1 d . . .
O1 O 0.3580(4) 0.1469(4) 1.2488(6) 0.053(3) Uani 1 1 d . . .
O5 O 0.3947(4) 0.0948(4) 0.7526(6) 0.053(3) Uani 1 1 d . . .
N19 N 0.3144(4) 0.0794(4) 0.8498(8) 0.034(3) Uani 1 1 d . . .
C1BA C 0.6354(5) 0.3250(5) 1.1020(10) 0.040(3) Uani 1 1 d . . .
C1 C 0.6929(6) 0.4382(5) 1.1072(10) 0.043(4) Uani 1 1 d . . .
C2 C 0.6584(6) 0.4042(5) 1.1126(11) 0.045(4) Uani 1 1 d . . .
C3 C 0.6156(6) 0.4164(5) 1.1323(11) 0.044(4) Uani 1 1 d . . .
C4 C 0.6042(7) 0.4600(6) 1.1492(13) 0.063(5) Uani 1 1 d . . .
H4A H 0.6269 0.4826 1.1512 0.076 Uiso 1 1 calc R . .
C5 C 0.5606(8) 0.4705(6) 1.1628(16) 0.076(6) Uani 1 1 d . . .
H5A H 0.5536 0.5001 1.1728 0.091 Uiso 1 1 calc R . .
C6 C 0.5258(7) 0.4370(7) 1.1621(16) 0.075(6) Uani 1 1 d . . .
H6A H 0.4962 0.4447 1.1718 0.090 Uiso 1 1 calc R . .
C7 C 0.5352(6) 0.3927(5) 1.1472(13) 0.057(4) Uani 1 1 d . . .
H7A H 0.5121 0.3708 1.1471 0.068 Uiso 1 1 calc R . .
C8 C 0.5804(5) 0.3811(5) 1.1320(11) 0.041(3) Uani 1 1 d . . .
C9 C 0.5911(5) 0.3361(5) 1.1172(9) 0.038(3) Uani 1 1 d . . .
C10 C 0.6480(6) 0.2807(5) 1.0871(13) 0.056(4) Uani 1 1 d . . .
H10A H 0.6261 0.2580 1.0891 0.067 Uiso 1 1 calc R . .
C11 C 0.6901(6) 0.2696(6) 1.0704(14) 0.063(5) Uani 1 1 d . . .
H11A H 0.6967 0.2400 1.0599 0.076 Uiso 1 1 calc R . .
C12 C 0.7246(7) 0.3041(5) 1.0688(16) 0.067(5) Uani 1 1 d . . .
H12A H 0.7539 0.2969 1.0574 0.081 Uiso 1 1 calc R . .
C13 C 0.7148(5) 0.3469(5) 1.0838(12) 0.049(4) Uani 1 1 d . . .
H13A H 0.7379 0.3689 1.0845 0.059 Uiso 1 1 calc R . .
C14 C 0.6693(5) 0.3592(5) 1.0986(11) 0.042(3) Uani 1 1 d . . .
C15 C 0.5561(5) 0.3020(5) 1.1202(10) 0.042(4) Uani 1 1 d . . .
C16 C 0.5277(6) 0.2743(5) 1.1231(11) 0.043(3) Uani 1 1 d . . .
C17 C 0.4946(5) 0.2386(5) 1.1266(10) 0.035(3) Uani 1 1 d . . .
C18 C 0.4477(5) 0.2469(5) 1.1317(10) 0.036(3) Uani 1 1 d . . .
H18A H 0.4363 0.2760 1.1310 0.044 Uiso 1 1 calc R . .
C19 C 0.4182(5) 0.2109(5) 1.1378(10) 0.039(3) Uani 1 1 d . . .
H19A H 0.3869 0.2166 1.1419 0.047 Uiso 1 1 calc R . .
C20 C 0.4784(5) 0.1611(4) 1.1352(9) 0.030(3) Uani 1 1 d . . .
H20A H 0.4894 0.1318 1.1384 0.036 Uiso 1 1 calc R . .
C21 C 0.5096(5) 0.1944(5) 1.1280(10) 0.038(3) Uani 1 1 d . . .
H21A H 0.5406 0.1876 1.1240 0.045 Uiso 1 1 calc R . .
C22 C 0.2206(6) -0.0331(6) 1.1056(11) 0.049(4) Uani 1 1 d . . .
C23 C 0.2551(5) 0.0011(5) 1.1048(10) 0.041(3) Uani 1 1 d . . .
C24 C 0.3376(5) 0.0229(4) 1.1158(11) 0.039(3) Uani 1 1 d . . .
H24A H 0.3693 0.0150 1.1169 0.046 Uiso 1 1 calc R . .
C25 C 0.3032(6) -0.0100(4) 1.1083(11) 0.042(4) Uani 1 1 d . . .
H25A H 0.3120 -0.0397 1.1056 0.051 Uiso 1 1 calc R . .
C26 C 0.2442(5) 0.0461(4) 1.1100(10) 0.037(3) Uani 1 1 d . . .
H26A H 0.2128 0.0553 1.1083 0.045 Uiso 1 1 calc R . .
C27 C 0.2813(5) 0.0761(5) 1.1176(11) 0.042(3) Uani 1 1 d . . .
H27A H 0.2738 0.1062 1.1203 0.050 Uiso 1 1 calc R . .
C28 C 0.3831(5) 0.1233(5) 1.3128(10) 0.036(3) Uani 1 1 d . . .
C29 C 0.3819(4) 0.1224(4) 1.4106(9) 0.027(3) Uani 1 1 d . . .
C30 C 0.4083(5) 0.0923(5) 1.4771(10) 0.040(3) Uani 1 1 d . . .
H30A H 0.4288 0.0720 1.4608 0.048 Uiso 1 1 calc R . .
C31 C 0.4049(4) 0.0916(4) 1.5682(9) 0.026(3) Uani 1 1 d . . .
H31A H 0.4228 0.0705 1.6122 0.031 Uiso 1 1 calc R . .
C32 C 0.3744(4) 0.1224(4) 1.5949(7) 0.024(3) Uani 1 1 d . . .
C33 C 0.3483(5) 0.1522(5) 1.5279(10) 0.039(3) Uani 1 1 d . . .
H33A H 0.3275 0.1724 1.5434 0.047 Uiso 1 1 calc R . .
C34 C 0.3522(5) 0.1528(5) 1.4372(10) 0.040(3) Uani 1 1 d . . .
H34A H 0.3346 0.1740 1.3933 0.048 Uiso 1 1 calc R . .
C35 C 0.3721(5) 0.1207(4) 1.6937(9) 0.029(3) Uani 1 1 d . . .
C36 C 0.4347(4) 0.0690(4) 1.0280(9) 0.027(3) Uani 1 1 d . . .
C37 C 0.4689(4) 0.0330(4) 1.0136(9) 0.024(3) Uani 1 1 d . . .
C38 C 0.4732(4) 0.0263(4) 0.9257(9) 0.027(3) Uani 1 1 d . . .
H38A H 0.4551 0.0441 0.8746 0.033 Uiso 1 1 calc R . .
C39 C 0.4962(5) 0.0065(4) 1.0890(9) 0.029(3) Uani 1 1 d . . .
H39A H 0.4939 0.0108 1.1497 0.034 Uiso 1 1 calc R . .
C40 C 0.3143(4) 0.1793(4) 0.9736(8) 0.024(3) Uani 1 1 d . . .
C41 C 0.2806(4) 0.2161(4) 0.9865(9) 0.026(3) Uani 1 1 d . . .
C42 C 0.2539(5) 0.2429(4) 0.9095(9) 0.031(3) Uani 1 1 d . . .
H42A H 0.2562 0.2379 0.8490 0.037 Uiso 1 1 calc R . .
C43 C 0.2758(5) 0.2233(4) 1.0764(9) 0.028(3) Uani 1 1 d . . .
H43A H 0.2929 0.2051 1.1275 0.034 Uiso 1 1 calc R . .
C44 C 0.4189(5) 0.2223(4) 0.8792(10) 0.036(3) Uani 1 1 d . . .
H44A H 0.3885 0.2325 0.8814 0.043 Uiso 1 1 calc R . .
C45 C 0.4536(5) 0.2532(4) 0.8750(10) 0.038(3) Uani 1 1 d . . .
H45A H 0.4460 0.2835 0.8716 0.046 Uiso 1 1 calc R . .
C46 C 0.4994(5) 0.2394(4) 0.8760(9) 0.032(3) Uani 1 1 d . . .
C47 C 0.5074(5) 0.1930(5) 0.8767(10) 0.037(3) Uani 1 1 d . . .
H47A H 0.5374 0.1822 0.8738 0.044 Uiso 1 1 calc R . .
C48 C 0.4723(5) 0.1641(5) 0.8816(10) 0.037(3) Uani 1 1 d . . .
H48A H 0.4794 0.1337 0.8861 0.044 Uiso 1 1 calc R . .
C49 C 0.5360(6) 0.2697(5) 0.8693(11) 0.046(4) Uani 1 1 d . . .
C50 C 0.2692(5) 0.0856(5) 0.8506(9) 0.036(3) Uani 1 1 d . . .
H50A H 0.2581 0.1147 0.8518 0.043 Uiso 1 1 calc R . .
C51 C 0.2365(6) 0.0506(5) 0.8498(10) 0.044(4) Uani 1 1 d . . .
H51A H 0.2042 0.0565 0.8482 0.053 Uiso 1 1 calc R . .
C52 C 0.2526(5) 0.0077(5) 0.8513(10) 0.042(4) Uani 1 1 d . . .
C53 C 0.3007(6) 0.0013(5) 0.8511(10) 0.043(4) Uani 1 1 d . . .
H53A H 0.3129 -0.0276 0.8520 0.052 Uiso 1 1 calc R . .
C54 C 0.3301(5) 0.0364(4) 0.8496(10) 0.037(3) Uani 1 1 d . . .
H54A H 0.3620 0.0311 0.8485 0.045 Uiso 1 1 calc R . .
C55 C 0.2199(6) -0.0294(6) 0.8514(11) 0.052(4) Uani 1 1 d . . .
C56 C 0.1926(6) -0.0576(5) 0.8454(11) 0.047(4) Uani 1 1 d . . .
C57 C 0.1579(5) -0.0941(5) 0.8469(10) 0.043(4) Uani 1 1 d . . .
C58 C 0.1131(6) -0.0844(5) 0.8663(11) 0.044(4) Uani 1 1 d . . .
C59 C 0.1023(6) -0.0403(5) 0.8871(12) 0.051(4) Uani 1 1 d . . .
H59A H 0.1237 -0.0169 0.8873 0.062 Uiso 1 1 calc R . .
C60 C 0.0593(7) -0.0331(6) 0.9068(14) 0.063(5) Uani 1 1 d . . .
H60A H 0.0516 -0.0044 0.9215 0.075 Uiso 1 1 calc R . .
C61 C 0.0268(7) -0.0677(7) 0.9055(14) 0.067(5) Uani 1 1 d . . .
H61A H -0.0029 -0.0613 0.9163 0.081 Uiso 1 1 calc R . .
C62 C 0.0368(5) -0.1104(5) 0.8890(11) 0.046(4) Uani 1 1 d . . .
H62A H 0.0146 -0.1330 0.8903 0.055 Uiso 1 1 calc R . .
C63 C 0.0815(5) -0.1209(5) 0.8694(10) 0.042(4) Uani 1 1 d . . .
C64 C 0.0950(5) -0.1641(5) 0.8543(9) 0.040(3) Uani 1 1 d . . .
C65 C 0.1391(6) -0.1734(5) 0.8325(10) 0.042(4) Uani 1 1 d . . .
C66 C 0.1512(6) -0.2175(6) 0.8139(12) 0.055(4) Uani 1 1 d . . .
H66A H 0.1302 -0.2409 0.8165 0.066 Uiso 1 1 calc R . .
C67 C 0.1927(6) -0.2258(6) 0.7925(13) 0.061(5) Uani 1 1 d . . .
H67A H 0.2006 -0.2551 0.7819 0.073 Uiso 1 1 calc R . .
C68 C 0.2253(6) -0.1901(7) 0.7857(13) 0.063(5) Uani 1 1 d . . .
H68A H 0.2528 -0.1955 0.7668 0.076 Uiso 1 1 calc R . .
C69 C 0.2143(6) -0.1480(6) 0.8080(12) 0.056(5) Uani 1 1 d . . .
H69A H 0.2367 -0.1252 0.8097 0.067 Uiso 1 1 calc R . .
C70 C 0.0629(5) -0.2007(5) 0.8624(11) 0.044(4) Uani 1 1 d . . .
C72 C 0.1705(5) -0.1375(6) 0.8285(9) 0.045(4) Uani 1 1 d . . .
N1 N 0.1339(19) 0.1306(18) 0.968(4) 0.251(12) Uani 1 1 d U . .
O9 O 0.0979(15) 0.0780(14) 1.002(3) 0.275(12) Uani 1 1 d U . .
C75 C 0.118(2) 0.090(2) 0.913(5) 0.261(12) Uani 1 1 d U . .
H75A H 0.1182 0.0766 0.8567 0.313 Uiso 1 1 calc R . .
C74 C 0.160(2) 0.1532(18) 0.918(4) 0.262(13) Uani 1 1 d U . .
H74A H 0.1579 0.1369 0.8604 0.314 Uiso 1 1 calc R . .
H74B H 0.1942 0.1559 0.9567 0.314 Uiso 1 1 calc R . .
H74C H 0.1461 0.1824 0.9008 0.314 Uiso 1 1 calc R . .
C73 C 0.132(2) 0.1516(19) 1.043(4) 0.262(13) Uani 1 1 d U . .
H73A H 0.1144 0.1342 1.0754 0.315 Uiso 1 1 calc R . .
H73B H 0.1160 0.1798 1.0246 0.315 Uiso 1 1 calc R . .
H73C H 0.1655 0.1566 1.0854 0.315 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 O4 2.028(9) . ?
Zn1 O8 2.047(8) . ?
Zn1 O6 2.121(9) . ?
Zn1 N8 2.139(10) . ?
Zn1 N19 2.142(10) . ?
Zn1 O5 2.296(11) . ?
Zn1 C35 2.539(12) 1_554 ?
Zn2 O3 2.013(8) . ?
Zn2 O7 2.090(9) . ?
Zn2 N9 2.126(11) . ?
Zn2 O2 2.152(10) . ?
Zn2 N5 2.158(11) . ?
Zn2 O1 2.198(12) . ?
Zn2 C28 2.578(14) . ?
O7 C40 1.244(14) . ?
O4 C36 1.241(15) . ?
O2 C28 1.295(17) . ?
O8 C40 1.258(13) . ?
N5 C24 1.322(16) . ?
N5 C27 1.330(17) . ?
O3 C36 1.253(14) . ?
N8 C44 1.338(16) . ?
N8 C48 1.372(16) . ?
N9 C19 1.324(17) . ?
N9 C20 1.338(16) . ?
O6 C35 1.284(16) 1_554 ?
O1 C28 1.212(17) . ?
O5 C35 1.187(16) 1_554 ?
N19 C50 1.307(16) . ?
N19 C54 1.364(17) . ?
C1BA C9 1.392(19) . ?
C1BA C10 1.41(2) . ?
C1BA C14 1.423(19) . ?
C1 C22 1.17(2) 3 ?
C1 C2 1.437(19) . ?
C2 C3 1.39(2) . ?
C2 C14 1.41(2) . ?
C3 C4 1.39(2) . ?
C3 C8 1.458(19) . ?
C4 C5 1.36(2) . ?
C5 C6 1.41(3) . ?
C6 C7 1.39(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.42(2) . ?
C9 C15 1.440(19) . ?
C10 C11 1.34(2) . ?
C11 C12 1.43(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.432(19) . ?
C15 C16 1.169(19) . ?
C16 C17 1.44(2) . ?
C17 C18 1.385(18) . ?
C17 C21 1.388(19) . ?
C18 C19 1.390(19) . ?
C20 C21 1.363(18) . ?
C22 C1 1.17(2) 3_445 ?
C22 C23 1.42(2) . ?
C23 C26 1.39(2) . ?
C23 C25 1.40(2) . ?
C24 C25 1.370(18) . ?
C26 C27 1.364(19) . ?
C28 C29 1.457(18) . ?
C29 C30 1.366(18) . ?
C29 C34 1.384(17) . ?
C30 C31 1.381(18) . ?
C31 C32 1.411(17) . ?
C32 C33 1.359(18) . ?
C32 C35 1.484(15) . ?
C33 C34 1.381(18) . ?
C35 O5 1.187(16) 1_556 ?
C35 O6 1.284(16) 1_556 ?
C35 Zn1 2.539(12) 1_556 ?
C36 C37 1.514(14) . ?
C37 C38 1.360(16) . ?
C37 C39 1.384(17) . ?
C38 C39 1.378(16) 5_657 ?
C39 C38 1.378(16) 5_657 ?
C40 C41 1.514(16) . ?
C41 C43 1.396(16) . ?
C41 C42 1.399(16) . ?
C42 C43 1.381(16) 7_557 ?
C43 C42 1.381(16) 7_557 ?
C44 C45 1.374(18) . ?
C45 C46 1.366(19) . ?
C46 C47 1.408(19) . ?
C46 C49 1.411(18) . ?
C47 C48 1.343(18) . ?
C49 C70 1.198(19) 3 ?
C50 C51 1.401(19) . ?
C51 C52 1.36(2) . ?
C52 C53 1.39(2) . ?
C52 C55 1.45(2) . ?
C53 C54 1.349(18) . ?
C55 C56 1.13(2) . ?
C56 C57 1.478(19) . ?
C57 C72 1.40(2) . ?
C57 C58 1.43(2) . ?
C58 C59 1.41(2) . ?
C58 C63 1.427(19) . ?
C59 C60 1.37(2) . ?
C60 C61 1.39(2) . ?
C61 C62 1.35(2) . ?
C62 C63 1.43(2) . ?
C63 C64 1.39(2) . ?
C64 C65 1.43(2) . ?
C64 C70 1.457(19) . ?
C65 C72 1.412(19) . ?
C65 C66 1.42(2) . ?
C66 C67 1.35(2) . ?
C67 C68 1.44(2) . ?
C68 C69 1.36(2) . ?
C69 C72 1.42(2) . ?
C70 C49 1.198(19) 3_445 ?
N1 C73 1.29(6) . ?
N1 C74 1.39(6) . ?
N1 C75 1.46(6) . ?
O9 C75 1.62(6) . ?

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
O4 Zn1 O8 120.9(4) . . ?
O4 Zn1 O6 143.1(4) . . ?
O8 Zn1 O6 95.2(4) . . ?
O4 Zn1 N8 84.3(4) . . ?
O8 Zn1 N8 92.0(4) . . ?
O6 Zn1 N8 87.6(4) . . ?
O4 Zn1 N19 87.6(4) . . ?
O8 Zn1 N19 94.2(4) . . ?
O6 Zn1 N19 97.4(4) . . ?
N8 Zn1 N19 171.6(4) . . ?
O4 Zn1 O5 85.7(4) . . ?
O8 Zn1 O5 153.2(4) . . ?
O6 Zn1 O5 58.0(4) . . ?
N8 Zn1 O5 88.1(4) . . ?
N19 Zn1 O5 88.9(4) . . ?
O4 Zn1 C35 113.0(4) . 1_554 ?
O8 Zn1 C35 125.5(4) . 1_554 ?
O6 Zn1 C35 30.3(4) . 1_554 ?
N8 Zn1 C35 85.6(4) . 1_554 ?
N19 Zn1 C35 95.3(4) . 1_554 ?
O5 Zn1 C35 27.8(4) . 1_554 ?
O3 Zn2 O7 123.8(4) . . ?
O3 Zn2 N9 93.7(4) . . ?
O7 Zn2 N9 87.3(4) . . ?
O3 Zn2 O2 90.8(4) . . ?
O7 Zn2 O2 144.6(3) . . ?
N9 Zn2 O2 98.6(4) . . ?
O3 Zn2 N5 89.4(4) . . ?
O7 Zn2 N5 83.9(4) . . ?
N9 Zn2 N5 170.9(4) . . ?
O2 Zn2 N5 89.9(4) . . ?
O3 Zn2 O1 148.6(4) . . ?
O7 Zn2 O1 87.1(3) . . ?
N9 Zn2 O1 93.6(4) . . ?
O2 Zn2 O1 57.9(4) . . ?
N5 Zn2 O1 88.1(4) . . ?
O3 Zn2 C28 120.6(4) . . ?
O7 Zn2 C28 114.6(4) . . ?
N9 Zn2 C28 99.4(4) . . ?
O2 Zn2 C28 30.1(4) . . ?
N5 Zn2 C28 86.3(4) . . ?
O1 Zn2 C28 28.0(4) . . ?
C40 O7 Zn2 151.9(8) . . ?
C36 O4 Zn1 161.1(9) . . ?
C28 O2 Zn2 93.5(8) . . ?
C40 O8 Zn1 123.9(8) . . ?
C24 N5 C27 117.7(12) . . ?
C24 N5 Zn2 120.0(9) . . ?
C27 N5 Zn2 122.3(9) . . ?
C36 O3 Zn2 121.9(8) . . ?
C44 N8 C48 116.8(11) . . ?
C44 N8 Zn1 121.1(9) . . ?
C48 N8 Zn1 121.5(8) . . ?
C19 N9 C20 118.3(12) . . ?
C19 N9 Zn2 120.8(9) . . ?
C20 N9 Zn2 120.8(9) . . ?
C35 O6 Zn1 93.2(8) 1_554 . ?
C28 O1 Zn2 93.7(10) . . ?
C35 O5 Zn1 87.5(9) 1_554 . ?
C50 N19 C54 117.4(11) . . ?
C50 N19 Zn1 123.8(10) . . ?
C54 N19 Zn1 118.6(9) . . ?
C9 C1BA C10 122.7(13) . . ?
C9 C1BA C14 119.8(13) . . ?
C10 C1BA C14 117.5(13) . . ?
C22 C1 C2 177.3(17) 3 . ?
C3 C2 C14 122.1(13) . . ?
C3 C2 C1 119.2(14) . . ?
C14 C2 C1 118.7(14) . . ?
C4 C3 C2 123.8(14) . . ?
C4 C3 C8 118.8(14) . . ?
C2 C3 C8 117.3(13) . . ?
C5 C4 C3 121.5(18) . . ?
C4 C5 C6 120.7(17) . . ?
C7 C6 C5 120.7(17) . . ?
C6 C7 C8 119.5(16) . . ?
C9 C8 C7 120.7(14) . . ?
C9 C8 C3 120.5(13) . . ?
C7 C8 C3 118.8(13) . . ?
C1BA C9 C8 120.3(13) . . ?
C1BA C9 C15 120.7(13) . . ?
C8 C9 C15 118.9(13) . . ?
C11 C10 C1BA 123.4(15) . . ?
C10 C11 C12 118.9(15) . . ?
C13 C12 C11 120.3(15) . . ?
C12 C13 C14 121.2(14) . . ?
C2 C14 C1BA 119.8(13) . . ?
C2 C14 C13 121.5(13) . . ?
C1BA C14 C13 118.7(13) . . ?
C16 C15 C9 179.7(17) . . ?
C15 C16 C17 177.1(16) . . ?
C18 C17 C21 118.0(13) . . ?
C18 C17 C16 121.6(13) . . ?
C21 C17 C16 120.4(13) . . ?
C17 C18 C19 118.6(13) . . ?
N9 C19 C18 122.8(13) . . ?
N9 C20 C21 122.7(13) . . ?
C20 C21 C17 119.6(13) . . ?
C1 C22 C23 178.7(19) 3_445 . ?
C26 C23 C25 117.5(13) . . ?
C26 C23 C22 121.9(14) . . ?
C25 C23 C22 120.3(14) . . ?
N5 C24 C25 122.1(13) . . ?
C24 C25 C23 120.1(13) . . ?
C27 C26 C23 117.6(13) . . ?
N5 C27 C26 124.9(13) . . ?
O1 C28 O2 114.2(13) . . ?
O1 C28 C29 125.9(14) . . ?
O2 C28 C29 119.9(13) . . ?
O1 C28 Zn2 58.3(8) . . ?
O2 C28 Zn2 56.4(7) . . ?
C29 C28 Zn2 173.7(10) . . ?
C30 C29 C34 118.3(13) . . ?
C30 C29 C28 122.7(12) . . ?
C34 C29 C28 119.0(12) . . ?
C29 C30 C31 121.0(12) . . ?
C30 C31 C32 120.5(11) . . ?
C33 C32 C31 117.8(11) . . ?
C33 C32 C35 123.4(12) . . ?
C31 C32 C35 118.8(11) . . ?
C32 C33 C34 121.2(13) . . ?
C33 C34 C29 121.2(14) . . ?
O5 C35 O6 120.8(12) 1_556 1_556 ?
O5 C35 C32 123.8(13) 1_556 . ?
O6 C35 C32 115.4(11) 1_556 . ?
O5 C35 Zn1 64.6(8) 1_556 1_556 ?
O6 C35 Zn1 56.5(6) 1_556 1_556 ?
C32 C35 Zn1 170.0(10) . 1_556 ?
O4 C36 O3 125.5(11) . . ?
O4 C36 C37 118.1(11) . . ?
O3 C36 C37 116.4(11) . . ?
C38 C37 C39 118.8(10) . . ?
C38 C37 C36 120.2(11) . . ?
C39 C37 C36 121.1(11) . . ?
C37 C38 C39 121.0(11) . 5_657 ?
C38 C39 C37 120.2(11) 5_657 . ?
O7 C40 O8 125.7(11) . . ?
O7 C40 C41 117.8(10) . . ?
O8 C40 C41 116.4(10) . . ?
C43 C41 C42 119.4(11) . . ?
C43 C41 C40 119.7(11) . . ?
C42 C41 C40 121.0(10) . . ?
C43 C42 C41 119.8(11) 7_557 . ?
C42 C43 C41 120.8(12) 7_557 . ?
N8 C44 C45 123.6(13) . . ?
C46 C45 C44 119.7(12) . . ?
C45 C46 C47 116.8(12) . . ?
C45 C46 C49 122.0(13) . . ?
C47 C46 C49 121.0(13) . . ?
C48 C47 C46 121.1(13) . . ?
C47 C48 N8 121.7(13) . . ?
C70 C49 C46 172.1(18) 3 . ?
N19 C50 C51 123.3(14) . . ?
C52 C51 C50 119.1(13) . . ?
C51 C52 C53 117.4(13) . . ?
C51 C52 C55 120.5(14) . . ?
C53 C52 C55 122.0(15) . . ?
C54 C53 C52 120.7(15) . . ?
C53 C54 N19 122.1(13) . . ?
C56 C55 C52 175.4(19) . . ?
C55 C56 C57 174.9(17) . . ?
C72 C57 C58 122.0(13) . . ?
C72 C57 C56 117.9(14) . . ?
C58 C57 C56 120.1(14) . . ?
C59 C58 C63 121.7(14) . . ?
C59 C58 C57 120.4(13) . . ?
C63 C58 C57 117.8(14) . . ?
C60 C59 C58 117.9(15) . . ?
C59 C60 C61 121.4(17) . . ?
C62 C61 C60 122.2(17) . . ?
C61 C62 C63 119.9(15) . . ?
C64 C63 C58 119.9(13) . . ?
C64 C63 C62 123.3(13) . . ?
C58 C63 C62 116.8(15) . . ?
C63 C64 C65 121.9(13) . . ?
C63 C64 C70 118.2(13) . . ?
C65 C64 C70 119.9(14) . . ?
C72 C65 C66 120.4(14) . . ?
C72 C65 C64 118.7(14) . . ?
C66 C65 C64 120.9(13) . . ?
C67 C66 C65 120.5(15) . . ?
C66 C67 C68 120.9(17) . . ?
C69 C68 C67 117.8(15) . . ?
C68 C69 C72 123.1(15) . . ?
C49 C70 C64 179.1(17) 3_445 . ?
C57 C72 C65 119.6(14) . . ?
C57 C72 C69 123.4(14) . . ?
C65 C72 C69 117.1(15) . . ?
C73 N1 C74 113(6) . . ?
C73 N1 C75 143(6) . . ?
C74 N1 C75 104(5) . . ?
N1 C75 O9 82(4) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.187
