# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_platon-sr
_audit_creation_date             2014-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C120 H84 N18 O6 Zn3'
_chemical_formula_sum            'C120 H84 N18 O6 Zn3'
_chemical_formula_weight         2070.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.440(3)
_cell_length_b                   23.641(4)
_cell_length_c                   15.858(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.184(5)
_cell_angle_gamma                90
_cell_volume                     5113.2(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20936
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4423
_reflns_number_total             8952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0949P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31'-H31'
 0.95 with sigma of 0.001
 H31'-C32' \\sim H31'-N5'
 with sigma of 0.001
3. Restrained planarity
 C32', C31', N5', H31'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C31')
Uanis(C33) = Uanis(C33')
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(N5) = Uanis(N5')
Uanis(C32) = Uanis(C32')
5. Others
 Sof(C32')=Sof(H32')=Sof(C33')=Sof(C34')=Sof(H34')=Sof(C35')=Sof(H35')=
 Sof(N5')=Sof(C31')=Sof(H31')=1-FVAR(1)
 Sof(C33)=Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34)=Sof(C31)=Sof(H31)=Sof(N5)=
 Sof(C35)=Sof(H35)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C36(H36), C37(H37),
  C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C32(H32), C34(H34),
  C31(H31), C35(H35), C32'(H32'), C34'(H34'), C35'(H35')
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.5000 0.0365(3) Uani 1 2 d S T P . .
Zn2 Zn 0.79309(5) 0.38937(3) 0.93710(4) 0.0496(2) Uani 1 1 d . . . . .
O1 O 0.0542(3) 0.42178(15) 0.5423(2) 0.0405(9) Uani 1 1 d . . . . .
O2 O 0.8321(3) 0.33179(17) 1.0286(2) 0.0489(11) Uani 1 1 d . . . . .
O3 O 0.8581(3) 0.44263(18) 0.8798(2) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.1591(3) 0.51763(19) 0.5632(3) 0.0368(11) Uani 1 1 d . . . . .
N2 N 0.6422(4) 0.4005(2) 0.8756(3) 0.0615(15) Uani 1 1 d . . . . .
N3 N 0.0280(6) 0.2147(3) 0.6325(4) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.7965(4) 0.3115(3) 0.8554(3) 0.0679(17) Uani 1 1 d . . . . .
N6 N 0.9585(13) 0.2786(5) 1.3426(6) 0.160(7) Uani 1 1 d . . . . .
N7 N 0.8075(4) 0.4623(2) 1.0240(3) 0.0520(14) Uani 1 1 d . . . . .
N8 N 0.8425(6) 0.7797(3) 1.0417(5) 0.092(2) Uani 1 1 d . . . . .
N9 N 0.9862(4) 0.5147(2) 0.6354(3) 0.0435(12) Uani 1 1 d . . . . .
C1 C 0.2116(5) 0.5643(3) 0.5703(4) 0.0496(16) Uani 1 1 d . . . . .
C2 C 0.3088(5) 0.5677(3) 0.6289(4) 0.0566(17) Uani 1 1 d . . . . .
H2 H 0.3446 0.6020 0.6344 0.068 Uiso 1 1 calc R . . . .
C3 C 0.3504(5) 0.5223(3) 0.6767(4) 0.0537(16) Uani 1 1 d . . . . .
H3 H 0.4158 0.5253 0.7166 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3018(5) 0.4710(3) 0.6703(3) 0.0425(14) Uani 1 1 d . . . . .
C5 C 0.3392(4) 0.4214(3) 0.7197(3) 0.0446(15) Uani 1 1 d . . . . .
C6 C 0.2785(5) 0.3753(3) 0.7113(3) 0.0488(16) Uani 1 1 d . . . . .
H6 H 0.3041 0.3430 0.7468 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1804(5) 0.3731(2) 0.6529(3) 0.0424(15) Uani 1 1 d . . . . .
C8 C 0.1410(4) 0.4210(2) 0.5987(3) 0.0336(13) Uani 1 1 d . . . . .
C9 C 0.2032(4) 0.4706(2) 0.6122(3) 0.0383(14) Uani 1 1 d . . . . .
C10 C 0.1627(5) 0.6150(3) 0.5154(4) 0.0626(18) Uani 1 1 d . . . . .
H10A H 0.1218 0.6024 0.4560 0.094 Uiso 1 1 calc GR . . . .
H10B H 0.2130 0.6412 0.5098 0.094 Uiso 1 1 calc GR . . . .
H10C H 0.1217 0.6342 0.5450 0.094 Uiso 1 1 calc GR . . . .
C11 C 0.6151(5) 0.4254(3) 0.7956(4) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.6644 0.4385 0.7729 0.077 Uiso 1 1 calc R . . . .
C12 C 0.5191(5) 0.4326(3) 0.7455(4) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.5040 0.4499 0.6885 0.078 Uiso 1 1 calc R . . . .
C13 C 0.4421(5) 0.4156(3) 0.7748(4) 0.0486(15) Uani 1 1 d . . . . .
C14 C 0.4713(5) 0.3910(3) 0.8599(4) 0.0612(19) Uani 1 1 d . . . . .
H14 H 0.4241 0.3793 0.8862 0.073 Uiso 1 1 calc R . . . .
C15 C 0.5716(5) 0.3841(3) 0.9054(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.5902 0.3662 0.9621 0.080 Uiso 1 1 calc R . . . .
C16 C 0.0260(6) 0.2449(3) 0.5632(5) 0.079(2) Uani 1 1 d . . . . .
H16 H -0.0096 0.2298 0.5062 0.095 Uiso 1 1 calc R . . . .
C17 C 0.0704(5) 0.2963(3) 0.5644(4) 0.0579(18) Uani 1 1 d . . . . .
H17 H 0.0641 0.3153 0.5100 0.069 Uiso 1 1 calc R . . . .
C18 C 0.1243(5) 0.3204(2) 0.6451(4) 0.0491(16) Uani 1 1 d . . . . .
C19 C 0.1263(7) 0.2897(3) 0.7207(4) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.1593 0.3044 0.7786 0.101 Uiso 1 1 calc R . . . .
C20 C 0.0804(9) 0.2382(4) 0.7110(6) 0.129(4) Uani 1 1 d . . . . .
H20 H 0.0860 0.2175 0.7637 0.155 Uiso 1 1 calc R . . . .
C21 C 0.7811(7) 0.3019(4) 0.7676(4) 0.098(3) Uani 1 1 d . . . . .
C22 C 0.7753(10) 0.2475(5) 0.7350(6) 0.150(5) Uani 1 1 d . . . . .
H22 H 0.7622 0.2419 0.6729 0.180 Uiso 1 1 calc R . . . .
C23 C 0.7878(10) 0.2024(5) 0.7885(7) 0.150(6) Uani 1 1 d . . . . .
H23 H 0.7787 0.1654 0.7637 0.181 Uiso 1 1 calc R . . . .
C24 C 0.8151(6) 0.2100(3) 0.8846(5) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.8428(6) 0.1658(3) 0.9486(5) 0.076(2) Uani 1 1 d . . . . .
C26 C 0.8669(6) 0.1803(3) 1.0359(5) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.8862 0.1511 1.0794 0.090 Uiso 1 1 calc R . . . .
C27 C 0.8648(5) 0.2363(3) 1.0656(4) 0.0516(16) Uani 1 1 d . . . . .
C28 C 0.8365(4) 0.2795(3) 1.0055(3) 0.0433(14) Uani 1 1 d . . . . .
C29 C 0.8138(5) 0.2653(3) 0.9121(4) 0.0572(18) Uani 1 1 d . . . . .
C30 C 0.7706(9) 0.3526(4) 0.7070(5) 0.137(5) Uani 1 1 d . . . . .
H30A H 0.7010 0.3589 0.6739 0.206 Uiso 1 1 calc GR . . . .
H30B H 0.8060 0.3456 0.6649 0.206 Uiso 1 1 calc GR . . . .
H30C H 0.7978 0.3861 0.7430 0.206 Uiso 1 1 calc GR . . . .
C36 C 1.0196(13) 0.2538(6) 1.3094(9) 0.156(7) Uani 1 1 d . . . . .
H36 H 1.0854 0.2474 1.3461 0.187 Uiso 1 1 calc R . . . .
C37 C 0.9888(8) 0.2366(4) 1.2199(6) 0.101(3) Uani 1 1 d . . . . .
H37 H 1.0324 0.2151 1.1989 0.122 Uiso 1 1 calc R . . . .
C38 C 0.8978(6) 0.2497(3) 1.1617(5) 0.063(2) Uani 1 1 d . . . . .
C39 C 0.8392(7) 0.2783(3) 1.1990(4) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.7754 0.2894 1.1626 0.092 Uiso 1 1 calc R . . . .
C40 C 0.8708(10) 0.2915(4) 1.2888(5) 0.120(4) Uani 1 1 d . . . . .
H40 H 0.8271 0.3108 1.3125 0.143 Uiso 1 1 calc R . . . .
C41 C 0.7811(5) 0.4695(3) 1.0968(4) 0.0602(19) Uani 1 1 d . . . . .
C42 C 0.7859(6) 0.5236(3) 1.1343(4) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.7689 0.5285 1.1868 0.086 Uiso 1 1 calc R . . . .
C43 C 0.8141(6) 0.5685(3) 1.0972(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.8160 0.6049 1.1230 0.083 Uiso 1 1 calc R . . . .
C44 C 0.8413(5) 0.5615(3) 1.0193(4) 0.0602(19) Uani 1 1 d . . . . .
C45 C 0.8698(6) 0.6061(3) 0.9753(4) 0.062(2) Uani 1 1 d . . . . .
C46 C 0.9047(6) 0.5929(3) 0.9071(4) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.9302 0.6229 0.8814 0.081 Uiso 1 1 calc R . . . .
C47 C 0.9054(5) 0.5389(3) 0.8728(4) 0.0540(18) Uani 1 1 d . . . . .
C48 C 0.8683(5) 0.4945(3) 0.9100(3) 0.0465(15) Uani 1 1 d . . . . .
C49 C 0.8392(5) 0.5076(3) 0.9874(4) 0.0493(17) Uani 1 1 d . . . . .
C50 C 0.7496(6) 0.4194(3) 1.1386(4) 0.075(2) Uani 1 1 d . . . . .
H50A H 0.6786 0.4143 1.1120 0.113 Uiso 1 1 calc GR . . . .
H50B H 0.7666 0.4257 1.2030 0.113 Uiso 1 1 calc GR . . . .
H50C H 0.7832 0.3854 1.1280 0.113 Uiso 1 1 calc GR . . . .
C51 C 0.7663(7) 0.7436(4) 1.0279(5) 0.085(2) Uani 1 1 d . . . . .
H51 H 0.7069 0.7578 1.0332 0.102 Uiso 1 1 calc R . . . .
C52 C 0.7701(7) 0.6871(3) 1.0064(5) 0.080(2) Uani 1 1 d . . . . .
H52 H 0.7143 0.6635 0.9966 0.095 Uiso 1 1 calc R . . . .
C53 C 0.8589(6) 0.6648(3) 0.9993(4) 0.067(2) Uani 1 1 d . . . . .
C54 C 0.9304(6) 0.7023(4) 1.0116(6) 0.098(3) Uani 1 1 d . . . . .
H54 H 0.9910 0.6897 1.0068 0.118 Uiso 1 1 calc R . . . .
C55 C 0.9218(7) 0.7608(4) 1.0316(6) 0.099(3) Uani 1 1 d . . . . .
H55 H 0.9750 0.7859 1.0375 0.119 Uiso 1 1 calc R . . . .
C56 C 0.9724(5) 0.5659(3) 0.6639(4) 0.0530(17) Uani 1 1 d . . . . .
H56 H 0.9776 0.5976 0.6288 0.064 Uiso 1 1 calc R . . . .
C57 C 0.9511(5) 0.5760(3) 0.7416(4) 0.0612(19) Uani 1 1 d . . . . .
H57 H 0.9447 0.6138 0.7594 0.073 Uiso 1 1 calc R . . . .
C58 C 0.9390(5) 0.5308(3) 0.7939(4) 0.0497(16) Uani 1 1 d . . . . .
C59 C 0.9577(5) 0.4772(3) 0.7655(4) 0.0510(16) Uani 1 1 d . . . . .
H59 H 0.9554 0.4447 0.8001 0.061 Uiso 1 1 calc R . . . .
C60 C 0.9794(5) 0.4715(2) 0.6877(3) 0.0484(16) Uani 1 1 d . . . . .
H60 H 0.9904 0.4344 0.6699 0.058 Uiso 1 1 calc R . . . .
C33 C 0.8339(10) 0.1113(6) 0.9068(8) 0.043(3) Uani 0.560(5) 1 d . . . A 1
C32 C 0.7902(10) 0.0650(6) 0.9367(8) 0.056(3) Uani 0.560(5) 1 d . . . A 1
H32 H 0.7538 0.0723 0.9757 0.067 Uiso 0.560(5) 1 calc R . . A 1
C34 C 0.8718(10) 0.0946(5) 0.8398(8) 0.066(3) Uani 0.560(5) 1 d . . . A 1
H34 H 0.8984 0.1226 0.8114 0.079 Uiso 0.560(5) 1 calc R . . A 1
C31 C 0.7985(18) 0.0100(9) 0.9114(9) 0.077(4) Uani 0.560(5) 1 d . . . A 1
H31 H 0.7769 -0.0201 0.9401 0.092 Uiso 0.560(5) 1 calc R . . A 1
N5 N 0.8357(9) -0.0014(5) 0.8481(8) 0.067(3) Uani 0.560(5) 1 d . . . A 1
C35 C 0.8718(10) 0.0402(5) 0.8143(9) 0.071(3) Uani 0.560(5) 1 d . . . A 1
H35 H 0.8996 0.0316 0.7692 0.085 Uiso 0.560(5) 1 calc R . . A 1
C32' C 0.9477(11) 0.0692(6) 0.9804(7) 0.056(3) Uani 0.440(5) 1 d . . . A 2
H32' H 1.0068 0.0872 1.0149 0.067 Uiso 0.440(5) 1 calc R . . A 2
C33' C 0.8661(14) 0.0978(7) 0.9480(11) 0.043(3) Uani 0.440(5) 1 d . . . A 2
C34' C 0.7854(15) 0.0706(8) 0.8935(12) 0.066(3) Uani 0.440(5) 1 d . . . A 2
H34' H 0.7265 0.0908 0.8647 0.079 Uiso 0.440(5) 1 calc R . . A 2
C35' C 0.791(2) 0.0128(11) 0.8811(15) 0.071(3) Uani 0.440(5) 1 d . . . A 2
H35' H 0.7324 -0.0061 0.8478 0.085 Uiso 0.440(5) 1 calc R . . A 2
N5' N 0.8732(10) -0.0188(6) 0.9126(8) 0.067(3) Uani 0.440(5) 1 d . . . A 2
C31' C 0.9448(8) 0.0109(6) 0.9623(5) 0.077(4) Uani 0.440(5) 1 d D . . A 2
H31' H 1.0063(10) -0.0060(6) 0.9932(12) 0.092 Uiso 0.440(5) 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.034(4) 3_566 ?
Zn1 O1 2.034(4) . ?
Zn1 N1 2.223(5) 3_566 ?
Zn1 N1 2.223(5) . ?
Zn1 N9 2.248(4) 3_666 ?
Zn1 N9 2.248(4) 1_455 ?
Zn2 O2 1.934(4) . ?
Zn2 O3 1.963(4) . ?
Zn2 N2 2.091(5) . ?
Zn2 N4 2.262(6) . ?
Zn2 N7 2.173(5) . ?
O1 C8 1.279(6) . ?
O2 C28 1.298(7) . ?
O3 C48 1.306(7) . ?
N1 C1 1.323(7) . ?
N1 C9 1.387(7) . ?
N2 C11 1.334(7) . ?
N2 C15 1.314(9) . ?
N3 C16 1.303(8) . ?
N3 C20 1.346(10) . ?
N4 C21 1.354(8) . ?
N4 C29 1.384(8) . ?
N6 C36 1.306(19) . ?
N6 C40 1.310(17) . ?
N7 C41 1.342(7) . ?
N7 C49 1.367(8) . ?
N8 C51 1.353(10) . ?
N8 C55 1.287(10) . ?
N9 Zn1 2.248(4) 1_655 ?
N9 C56 1.331(7) . ?
N9 C60 1.339(7) . ?
C1 C2 1.408(9) . ?
C1 C10 1.512(8) . ?
C2 C3 1.337(8) . ?
C3 C4 1.389(8) . ?
C4 C5 1.415(8) . ?
C4 C9 1.418(8) . ?
C5 C6 1.376(8) . ?
C5 C13 1.462(8) . ?
C6 C7 1.417(8) . ?
C7 C8 1.423(7) . ?
C7 C18 1.469(8) . ?
C8 C9 1.448(8) . ?
C11 C12 1.363(9) . ?
C12 C13 1.397(9) . ?
C13 C14 1.403(8) . ?
C14 C15 1.399(9) . ?
C16 C17 1.371(9) . ?
C17 C18 1.382(8) . ?
C18 C19 1.394(8) . ?
C19 C20 1.370(10) . ?
C21 C22 1.378(12) . ?
C21 C30 1.511(12) . ?
C22 C23 1.338(14) . ?
C23 C24 1.454(11) . ?
C24 C25 1.419(10) . ?
C24 C29 1.381(9) . ?
C25 C26 1.355(9) . ?
C25 C33 1.438(16) . ?
C25 C33' 1.644(19) . ?
C26 C27 1.409(9) . ?
C27 C28 1.364(8) . ?
C27 C38 1.475(9) . ?
C28 C29 1.446(8) . ?
C36 C37 1.400(15) . ?
C37 C38 1.370(11) . ?
C38 C39 1.362(10) . ?
C39 C40 1.380(10) . ?
C41 C42 1.402(9) . ?
C41 C50 1.498(9) . ?
C42 C43 1.340(9) . ?
C43 C44 1.423(8) . ?
C44 C45 1.398(9) . ?
C44 C49 1.369(8) . ?
C45 C46 1.371(8) . ?
C45 C53 1.462(9) . ?
C46 C47 1.390(8) . ?
C47 C48 1.394(8) . ?
C47 C58 1.496(7) . ?
C48 C49 1.456(7) . ?
C51 C52 1.384(10) . ?
C52 C53 1.424(11) . ?
C53 C54 1.327(10) . ?
C54 C55 1.434(11) . ?
C56 C57 1.385(7) . ?
C57 C58 1.399(8) . ?
C58 C59 1.401(8) . ?
C59 C60 1.376(7) . ?
C33 C32 1.42(2) . ?
C33 C34 1.402(18) . ?
C32 C31 1.38(2) . ?
C34 C35 1.349(16) . ?
C31 N5 1.31(2) . ?
N5 C35 1.308(16) . ?
C32' C33' 1.31(2) . ?
C32' C31' 1.407(19) . ?
C33' C34' 1.36(3) . ?
C34' C35' 1.39(3) . ?
C35' N5' 1.35(3) . ?
N5' C31' 1.283(17) . ?
C31' C31' 1.73(2) 3_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 180.00(8) 3_566 . ?
O1 Zn1 N1 78.06(16) . . ?
O1 Zn1 N1 101.94(16) . 3_566 ?
O1 Zn1 N1 101.94(16) 3_566 . ?
O1 Zn1 N1 78.06(16) 3_566 3_566 ?
O1 Zn1 N9 88.30(15) 3_566 3_666 ?
O1 Zn1 N9 88.31(15) . 1_455 ?
O1 Zn1 N9 91.69(15) . 3_666 ?
O1 Zn1 N9 91.70(15) 3_566 1_455 ?
N1 Zn1 N1 180.0 . 3_566 ?
N1 Zn1 N9 93.23(16) 3_566 1_455 ?
N1 Zn1 N9 86.77(16) 3_566 3_666 ?
N1 Zn1 N9 93.23(16) . 3_666 ?
N1 Zn1 N9 86.77(16) . 1_455 ?
N9 Zn1 N9 180.00(4) 3_666 1_455 ?
O2 Zn2 O3 137.14(18) . . ?
O2 Zn2 N2 116.1(2) . . ?
O2 Zn2 N4 78.54(18) . . ?
O2 Zn2 N7 97.98(17) . . ?
O3 Zn2 N2 106.69(19) . . ?
O3 Zn2 N4 98.82(18) . . ?
O3 Zn2 N7 79.85(17) . . ?
N2 Zn2 N4 92.9(2) . . ?
N2 Zn2 N7 93.7(2) . . ?
N7 Zn2 N4 173.4(2) . . ?
C8 O1 Zn1 115.2(3) . . ?
C28 O2 Zn2 119.2(3) . . ?
C48 O3 Zn2 116.5(3) . . ?
C1 N1 Zn1 132.3(4) . . ?
C1 N1 C9 118.5(5) . . ?
C9 N1 Zn1 108.6(4) . . ?
C11 N2 Zn2 115.7(4) . . ?
C15 N2 Zn2 127.4(4) . . ?
C15 N2 C11 116.9(6) . . ?
C16 N3 C20 113.7(7) . . ?
C21 N4 Zn2 134.2(6) . . ?
C21 N4 C29 118.1(7) . . ?
C29 N4 Zn2 107.6(3) . . ?
C36 N6 C40 118.6(12) . . ?
C41 N7 Zn2 130.6(5) . . ?
C41 N7 C49 119.7(5) . . ?
C49 N7 Zn2 109.2(3) . . ?
C55 N8 C51 118.1(8) . . ?
C56 N9 Zn1 122.4(4) . 1_655 ?
C56 N9 C60 115.7(4) . . ?
C60 N9 Zn1 121.5(4) . 1_655 ?
N1 C1 C2 121.5(5) . . ?
N1 C1 C10 117.8(6) . . ?
C2 C1 C10 120.7(6) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 C4 122.5(6) . . ?
C3 C4 C5 126.2(6) . . ?
C3 C4 C9 115.4(5) . . ?
C5 C4 C9 118.3(6) . . ?
C4 C5 C13 122.4(6) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 C13 118.3(6) . . ?
C5 C6 C7 124.1(5) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 C18 119.4(5) . . ?
C8 C7 C18 121.7(5) . . ?
O1 C8 C7 122.6(5) . . ?
O1 C8 C9 120.7(5) . . ?
C7 C8 C9 116.7(5) . . ?
N1 C9 C4 122.5(5) . . ?
N1 C9 C8 114.7(5) . . ?
C4 C9 C8 122.8(5) . . ?
N2 C11 C12 122.3(6) . . ?
C11 C12 C13 122.6(6) . . ?
C12 C13 C5 122.6(5) . . ?
C12 C13 C14 114.7(6) . . ?
C14 C13 C5 122.6(6) . . ?
C15 C14 C13 118.5(6) . . ?
N2 C15 C14 125.0(6) . . ?
N3 C16 C17 126.4(7) . . ?
C16 C17 C18 119.8(6) . . ?
C17 C18 C7 123.7(5) . . ?
C17 C18 C19 115.3(6) . . ?
C19 C18 C7 120.9(5) . . ?
C20 C19 C18 119.5(6) . . ?
N3 C20 C19 125.1(7) . . ?
N4 C21 C22 120.7(8) . . ?
N4 C21 C30 118.0(8) . . ?
C22 C21 C30 121.3(7) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 120.0(8) . . ?
C25 C24 C23 125.1(8) . . ?
C29 C24 C23 114.9(8) . . ?
C29 C24 C25 120.0(6) . . ?
C24 C25 C33 111.6(8) . . ?
C24 C25 C33' 136.5(8) . . ?
C26 C25 C24 117.6(6) . . ?
C26 C25 C33 130.6(9) . . ?
C26 C25 C33' 105.5(9) . . ?
C25 C26 C27 123.4(7) . . ?
C26 C27 C38 120.7(6) . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 C38 118.9(6) . . ?
O2 C28 C27 123.2(5) . . ?
O2 C28 C29 119.6(5) . . ?
C27 C28 C29 117.2(6) . . ?
N4 C29 C28 114.5(6) . . ?
C24 C29 N4 124.0(6) . . ?
C24 C29 C28 121.4(6) . . ?
N6 C36 C37 120.5(15) . . ?
C38 C37 C36 122.1(11) . . ?
C37 C38 C27 124.1(8) . . ?
C39 C38 C27 121.3(7) . . ?
C39 C38 C37 114.5(8) . . ?
C38 C39 C40 121.2(9) . . ?
N6 C40 C39 122.7(11) . . ?
N7 C41 C42 119.5(6) . . ?
N7 C41 C50 119.6(6) . . ?
C42 C41 C50 120.9(5) . . ?
C43 C42 C41 121.1(6) . . ?
C42 C43 C44 120.0(6) . . ?
C45 C44 C43 123.9(6) . . ?
C49 C44 C43 116.8(6) . . ?
C49 C44 C45 119.4(5) . . ?
C44 C45 C53 120.7(5) . . ?
C46 C45 C44 118.0(6) . . ?
C46 C45 C53 121.3(6) . . ?
C45 C46 C47 124.6(6) . . ?
C46 C47 C48 118.3(5) . . ?
C46 C47 C58 119.4(5) . . ?
C48 C47 C58 122.1(5) . . ?
O3 C48 C47 124.4(5) . . ?
O3 C48 C49 118.6(5) . . ?
C47 C48 C49 117.0(6) . . ?
N7 C49 C44 122.9(5) . . ?
N7 C49 C48 114.9(5) . . ?
C44 C49 C48 122.2(6) . . ?
N8 C51 C52 123.6(9) . . ?
C51 C52 C53 119.1(8) . . ?
C52 C53 C45 123.3(8) . . ?
C54 C53 C45 121.9(8) . . ?
C54 C53 C52 114.8(7) . . ?
C53 C54 C55 123.9(8) . . ?
N8 C55 C54 120.5(8) . . ?
N9 C56 C57 124.1(5) . . ?
C56 C57 C58 120.2(6) . . ?
C57 C58 C47 122.4(5) . . ?
C57 C58 C59 115.3(5) . . ?
C59 C58 C47 122.3(5) . . ?
C60 C59 C58 120.0(5) . . ?
N9 C60 C59 124.5(5) . . ?
C32 C33 C25 121.3(11) . . ?
C34 C33 C25 127.2(12) . . ?
C34 C33 C32 111.3(13) . . ?
C31 C32 C33 122.6(15) . . ?
C35 C34 C33 122.3(13) . . ?
N5 C31 C32 120.8(19) . . ?
C35 N5 C31 118.5(15) . . ?
N5 C35 C34 123.7(13) . . ?
C33' C32' C31' 117.6(14) . . ?
C32' C33' C25 131.5(16) . . ?
C32' C33' C34' 118.5(17) . . ?
C34' C33' C25 109.3(15) . . ?
C33' C34' C35' 118(2) . . ?
N5' C35' C34' 125(2) . . ?
C31' N5' C35' 110.9(17) . . ?
C32' C31' C31' 101.1(12) . 3_757 ?
N5' C31' C32' 128.7(13) . . ?
N5' C31' C31' 129.6(17) . 3_757 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C8 C7 162.7(4) . . . . ?
Zn1 O1 C8 C9 -15.2(6) . . . . ?
Zn1 N1 C1 C2 167.1(4) . . . . ?
Zn1 N1 C1 C10 -11.0(7) . . . . ?
Zn1 N1 C9 C4 -171.3(4) . . . . ?
Zn1 N1 C9 C8 9.3(5) . . . . ?
Zn1 N9 C56 C57 171.4(5) 1_655 . . . ?
Zn1 N9 C60 C59 -170.8(5) 1_655 . . . ?
Zn2 O2 C28 C27 178.9(5) . . . . ?
Zn2 O2 C28 C29 1.1(7) . . . . ?
Zn2 O3 C48 C47 -174.6(5) . . . . ?
Zn2 O3 C48 C49 5.2(7) . . . . ?
Zn2 N2 C11 C12 176.4(6) . . . . ?
Zn2 N2 C15 C14 -177.8(5) . . . . ?
Zn2 N4 C21 C22 -171.0(8) . . . . ?
Zn2 N4 C21 C30 8.9(13) . . . . ?
Zn2 N4 C29 C24 176.1(6) . . . . ?
Zn2 N4 C29 C28 -7.3(7) . . . . ?
Zn2 N7 C41 C42 -171.0(5) . . . . ?
Zn2 N7 C41 C50 10.8(9) . . . . ?
Zn2 N7 C49 C44 169.9(5) . . . . ?
Zn2 N7 C49 C48 -8.5(6) . . . . ?
O1 C8 C9 N1 3.0(6) . . . . ?
O1 C8 C9 C4 -176.5(4) . . . . ?
O2 C28 C29 N4 5.0(9) . . . . ?
O2 C28 C29 C24 -178.3(7) . . . . ?
O3 C48 C49 N7 3.0(8) . . . . ?
O3 C48 C49 C44 -175.5(6) . . . . ?
N1 C1 C2 C3 2.0(9) . . . . ?
N2 C11 C12 C13 1.3(12) . . . . ?
N3 C16 C17 C18 0.7(13) . . . . ?
N4 C21 C22 C23 -2.3(19) . . . . ?
N6 C36 C37 C38 6.6(19) . . . . ?
N7 C41 C42 C43 1.8(11) . . . . ?
N8 C51 C52 C53 0.8(12) . . . . ?
N9 C56 C57 C58 -2.5(11) . . . . ?
C1 N1 C9 C4 0.8(7) . . . . ?
C1 N1 C9 C8 -178.6(4) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 C5 -178.4(6) . . . . ?
C2 C3 C4 C9 -2.5(9) . . . . ?
C3 C4 C5 C6 174.3(5) . . . . ?
C3 C4 C5 C13 -10.2(9) . . . . ?
C3 C4 C9 N1 1.7(7) . . . . ?
C3 C4 C9 C8 -178.8(5) . . . . ?
C4 C5 C6 C7 2.5(8) . . . . ?
C4 C5 C13 C12 -44.1(9) . . . . ?
C4 C5 C13 C14 137.9(6) . . . . ?
C5 C4 C9 N1 177.9(4) . . . . ?
C5 C4 C9 C8 -2.7(7) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C5 C6 C7 C18 176.1(5) . . . . ?
C5 C13 C14 C15 176.0(6) . . . . ?
C6 C5 C13 C12 131.4(7) . . . . ?
C6 C5 C13 C14 -46.6(8) . . . . ?
C6 C7 C8 O1 177.7(5) . . . . ?
C6 C7 C8 C9 -4.3(7) . . . . ?
C6 C7 C18 C17 -132.1(6) . . . . ?
C6 C7 C18 C19 44.9(9) . . . . ?
C7 C8 C9 N1 -175.0(4) . . . . ?
C7 C8 C9 C4 5.5(7) . . . . ?
C7 C18 C19 C20 -174.2(9) . . . . ?
C8 C7 C18 C17 43.4(9) . . . . ?
C8 C7 C18 C19 -139.6(7) . . . . ?
C9 N1 C1 C2 -2.7(8) . . . . ?
C9 N1 C1 C10 179.2(5) . . . . ?
C9 C4 C5 C6 -1.4(8) . . . . ?
C9 C4 C5 C13 174.1(5) . . . . ?
C10 C1 C2 C3 180.0(6) . . . . ?
C11 N2 C15 C14 -0.3(11) . . . . ?
C11 C12 C13 C5 -177.5(6) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C12 C13 C14 C15 -2.1(9) . . . . ?
C13 C5 C6 C7 -173.1(5) . . . . ?
C13 C14 C15 N2 2.1(11) . . . . ?
C15 N2 C11 C12 -1.4(11) . . . . ?
C16 N3 C20 C19 1.8(17) . . . . ?
C16 C17 C18 C7 175.3(7) . . . . ?
C16 C17 C18 C19 -1.8(11) . . . . ?
C17 C18 C19 C20 3.0(13) . . . . ?
C18 C7 C8 O1 2.2(8) . . . . ?
C18 C7 C8 C9 -179.8(5) . . . . ?
C18 C19 C20 N3 -3.2(18) . . . . ?
C20 N3 C16 C17 -0.6(15) . . . . ?
C21 N4 C29 C24 -0.8(11) . . . . ?
C21 N4 C29 C28 175.7(7) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C22 C23 C24 C25 -171.3(11) . . . . ?
C22 C23 C24 C29 8.1(16) . . . . ?
C23 C24 C25 C26 179.5(9) . . . . ?
C23 C24 C25 C33 -4.2(14) . . . . ?
C23 C24 C25 C33' 7.6(18) . . . . ?
C23 C24 C29 N4 -5.5(12) . . . . ?
C23 C24 C29 C28 178.2(8) . . . . ?
C24 C25 C26 C27 0.7(12) . . . . ?
C24 C25 C33 C32 -135.1(11) . . . . ?
C24 C25 C33 C34 50.6(16) . . . . ?
C24 C25 C33' C32' 111.1(18) . . . . ?
C24 C25 C33' C34' -60(2) . . . . ?
C25 C24 C29 N4 173.9(7) . . . . ?
C25 C24 C29 C28 -2.4(11) . . . . ?
C25 C26 C27 C28 0.7(11) . . . . ?
C25 C26 C27 C38 -176.1(7) . . . . ?
C25 C33 C32 C31 -166.2(13) . . . . ?
C25 C33 C34 C35 170.0(12) . . . . ?
C25 C33' C34' C35' 177.7(17) . . . . ?
C26 C25 C33 C32 40.6(19) . . . . ?
C26 C25 C33 C34 -133.7(12) . . . . ?
C26 C25 C33' C32' -61.4(19) . . . . ?
C26 C25 C33' C34' 127.8(14) . . . . ?
C26 C27 C28 O2 179.3(6) . . . . ?
C26 C27 C28 C29 -2.8(9) . . . . ?
C26 C27 C38 C37 56.2(10) . . . . ?
C26 C27 C38 C39 -126.0(7) . . . . ?
C27 C28 C29 N4 -172.9(6) . . . . ?
C27 C28 C29 C24 3.7(10) . . . . ?
C27 C38 C39 C40 -179.0(7) . . . . ?
C28 C27 C38 C37 -120.6(8) . . . . ?
C28 C27 C38 C39 57.1(9) . . . . ?
C29 N4 C21 C22 5.0(13) . . . . ?
C29 N4 C21 C30 -175.1(8) . . . . ?
C29 C24 C25 C26 0.2(12) . . . . ?
C29 C24 C25 C33 176.5(9) . . . . ?
C29 C24 C25 C33' -171.7(12) . . . . ?
C30 C21 C22 C23 177.8(12) . . . . ?
C36 N6 C40 C39 2(2) . . . . ?
C36 C37 C38 C27 175.1(9) . . . . ?
C36 C37 C38 C39 -2.8(13) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C38 C27 C28 O2 -3.8(10) . . . . ?
C38 C27 C28 C29 174.1(6) . . . . ?
C38 C39 C40 N6 1.4(14) . . . . ?
C40 N6 C36 C37 -6(2) . . . . ?
C41 N7 C49 C44 -3.1(10) . . . . ?
C41 N7 C49 C48 178.5(6) . . . . ?
C41 C42 C43 C44 -1.0(12) . . . . ?
C42 C43 C44 C45 178.7(8) . . . . ?
C42 C43 C44 C49 -1.6(11) . . . . ?
C43 C44 C45 C46 172.8(7) . . . . ?
C43 C44 C45 C53 -9.5(12) . . . . ?
C43 C44 C49 N7 3.7(10) . . . . ?
C43 C44 C49 C48 -178.0(6) . . . . ?
C44 C45 C46 C47 6.3(12) . . . . ?
C44 C45 C53 C52 -50.1(10) . . . . ?
C44 C45 C53 C54 133.6(8) . . . . ?
C45 C44 C49 N7 -176.6(6) . . . . ?
C45 C44 C49 C48 1.7(10) . . . . ?
C45 C46 C47 C48 -0.1(12) . . . . ?
C45 C46 C47 C58 175.6(7) . . . . ?
C45 C53 C54 C55 177.4(8) . . . . ?
C46 C45 C53 C52 127.5(8) . . . . ?
C46 C45 C53 C54 -48.8(11) . . . . ?
C46 C47 C48 O3 174.7(6) . . . . ?
C46 C47 C48 C49 -5.1(9) . . . . ?
C46 C47 C58 C57 -13.2(10) . . . . ?
C46 C47 C58 C59 168.7(7) . . . . ?
C47 C48 C49 N7 -177.1(6) . . . . ?
C47 C48 C49 C44 4.4(10) . . . . ?
C47 C58 C59 C60 173.9(6) . . . . ?
C48 C47 C58 C57 162.3(7) . . . . ?
C48 C47 C58 C59 -15.7(10) . . . . ?
C49 N7 C41 C42 0.2(10) . . . . ?
C49 N7 C41 C50 -177.9(6) . . . . ?
C49 C44 C45 C46 -6.9(11) . . . . ?
C49 C44 C45 C53 170.8(7) . . . . ?
C50 C41 C42 C43 179.9(7) . . . . ?
C51 N8 C55 C54 -3.6(14) . . . . ?
C51 C52 C53 C45 -178.7(6) . . . . ?
C51 C52 C53 C54 -2.2(11) . . . . ?
C52 C53 C54 C55 0.7(13) . . . . ?
C53 C45 C46 C47 -171.4(7) . . . . ?
C53 C54 C55 N8 2.3(15) . . . . ?
C55 N8 C51 C52 2.2(13) . . . . ?
C56 N9 C60 C59 1.5(9) . . . . ?
C56 C57 C58 C47 -173.3(6) . . . . ?
C56 C57 C58 C59 4.9(10) . . . . ?
C57 C58 C59 C60 -4.3(10) . . . . ?
C58 C47 C48 O3 -0.9(10) . . . . ?
C58 C47 C48 C49 179.3(6) . . . . ?
C58 C59 C60 N9 1.2(10) . . . . ?
C60 N9 C56 C57 -0.8(10) . . . . ?
C33 C25 C26 C27 -174.8(10) . . . . ?
C33 C25 C33' C32' 136(4) . . . . ?
C33 C25 C33' C34' -34.7(18) . . . . ?
C33 C32 C31 N5 -10(3) . . . . ?
C33 C34 C35 N5 1(2) . . . . ?
C32 C33 C34 C35 -4.8(19) . . . . ?
C32 C31 N5 C35 5(3) . . . . ?
C34 C33 C32 C31 9(2) . . . . ?
C31 N5 C35 C34 -1(2) . . . . ?
C32' C33' C34' C35' 5(3) . . . . ?
C33' C25 C26 C27 174.9(9) . . . . ?
C33' C25 C33 C32 63(2) . . . . ?
C33' C25 C33 C34 -111(3) . . . . ?
C33' C32' C31' N5' 5.0(17) . . . . ?
C33' C32' C31' C31' -166.2(13) . . . 3_757 ?
C33' C34' C35' N5' -6(3) . . . . ?
C34' C35' N5' C31' 5(3) . . . . ?
C35' N5' C31' C32' -4.9(19) . . . . ?
C35' N5' C31' C31' 163.9(16) . . . 3_757 ?
C31' C32' C33' C25 -175.0(12) . . . . ?
C31' C32' C33' C34' -5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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 1.000 0.500 148 20 ' '
2 0.014 0.658 0.202 7 0 ' '
3 0.500 0.500 0.000 148 20 ' '
4 0.486 0.158 0.298 7 0 ' '
5 0.514 0.842 0.702 7 0 ' '
6 0.986 0.342 0.798 7 0 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1016361'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad
_audit_creation_date             2014-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C80 H56 N12 O4 Zn2), 0.35(C H4 O)'
_chemical_formula_sum            'C40.35 H29.38 N6 O2.35 Zn'
_chemical_formula_weight         701.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9164(17)
_cell_length_b                   10.2951(14)
_cell_length_c                   14.240(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.820(3)
_cell_angle_gamma                90
_cell_volume                     1732.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9981
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3285
_reflns_number_total             3948
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0153P)²+3.0654P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O2)=Sof(H2)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20)
3.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.0000 0.01645(11) Uani 1 2 d S T P . .
O1 O 0.57978(14) 0.58570(15) -0.07974(13) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.66000(17) 0.38336(19) 0.04991(15) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.6390(3) 0.2500(3) 0.1826(3) 0.0465(9) Uani 1 1 d . . . . .
H1A H 0.5655 0.2940 0.1581 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.6851 0.2773 0.2532 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.6275 0.1558 0.1809 0.070 Uiso 1 1 calc GR . . . .
N2 N 1.0925(3) 0.1475(3) -0.1556(4) 0.0754(12) Uani 1 1 d . . . . .
C2 C 0.6984(2) 0.2849(3) 0.1150(2) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.57619(17) 0.85644(19) -0.37411(16) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.7959(3) 0.2142(3) 0.1221(3) 0.0457(9) Uani 1 1 d . . . . .
H3 H 0.8240 0.1460 0.1708 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8489(3) 0.2437(3) 0.0599(2) 0.0399(7) Uani 1 1 d . . . . .
H4 H 0.9141 0.1961 0.0654 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8079(2) 0.3449(2) -0.01344(19) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.7141(2) 0.4156(2) -0.01258(17) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.66818(19) 0.52622(19) -0.07949(17) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.72159(19) 0.5610(2) -0.14464(18) 0.0183(4) Uani 1 1 d . . . . .
C9 C 0.81457(19) 0.4884(2) -0.14444(17) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.8491 0.5148 -0.1890 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8578(2) 0.3812(2) -0.08275(19) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.9428(2) 0.2995(3) -0.1004(2) 0.0290(6) Uani 1 1 d . . . . .
C12 C 0.9298(3) 0.1660(3) -0.1143(3) 0.0474(9) Uani 1 1 d . . . . .
H12 H 0.8697 0.1232 -0.1046 0.057 Uiso 1 1 calc R . . . .
C13 C 1.0045(4) 0.0950(4) -0.1421(4) 0.0697(13) Uani 1 1 d . . . . .
H13 H 0.9924 0.0041 -0.1522 0.084 Uiso 1 1 calc R . . . .
C14 C 1.1054(3) 0.2756(4) -0.1410(3) 0.0581(10) Uani 1 1 d . . . . .
H14 H 1.1674 0.3155 -0.1494 0.070 Uiso 1 1 calc R . . . .
C15 C 1.0344(2) 0.3545(3) -0.1144(2) 0.0373(7) Uani 1 1 d . . . . .
H15 H 1.0480 0.4453 -0.1058 0.045 Uiso 1 1 calc R . . . .
C16 C 0.67316(19) 0.6647(2) -0.22195(19) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.6365(2) 0.7845(2) -0.1998(2) 0.0284(6) Uani 1 1 d . . . . .
H17 H 0.6441 0.8031 -0.1320 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5895(2) 0.8753(2) -0.2766(2) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.5652 0.9557 -0.2596 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6110(2) 0.7423(2) -0.39553(19) 0.0234(5) Uani 1 1 d . . . . .
H19 H 0.6023 0.7265 -0.4641 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6591(2) 0.6462(2) -0.32320(19) 0.0225(5) Uani 1 1 d . . . . .
H20 H 0.6827 0.5670 -0.3427 0.027 Uiso 1 1 calc R . . . .
O2 O 0.7306(11) 1.0180(13) -0.0454(12) 0.052(5) Uani 0.173(6) 1 d . . . . .
H2 H 0.7392 0.9419 -0.0222 0.078 Uiso 0.173(6) 1 calc R . . . .
C1A C 0.6223(16) 1.0632(16) -0.0603(17) 0.043(5) Uani 0.173(6) 1 d . . . . .
H1AA H 0.5653 1.0196 -0.1200 0.064 Uiso 0.173(6) 1 calc GR . . . .
H1AB H 0.6183 1.1572 -0.0722 0.064 Uiso 0.173(6) 1 calc GR . . . .
H1AC H 0.6080 1.0443 0.0008 0.064 Uiso 0.173(6) 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0186(15) . ?
Zn1 O1 2.0187(15) 3_665 ?
Zn1 N1 2.243(2) 3_665 ?
Zn1 N1 2.243(2) . ?
Zn1 N3 2.223(2) 4_576 ?
Zn1 N3 2.223(2) 2_644 ?
O1 C7 1.294(3) . ?
N1 C2 1.327(3) . ?
N1 C6 1.375(3) . ?
C1 C2 1.498(4) . ?
N2 C13 1.341(5) . ?
N2 C14 1.335(5) . ?
C2 C3 1.422(4) . ?
N3 Zn1 2.223(2) 2_654 ?
N3 C18 1.342(3) . ?
N3 C19 1.337(3) . ?
C3 C4 1.355(4) . ?
C4 C5 1.418(4) . ?
C5 C6 1.418(3) . ?
C5 C10 1.429(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.413(3) . ?
C8 C16 1.478(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.483(3) . ?
C11 C12 1.388(4) . ?
C11 C15 1.397(4) . ?
C12 C13 1.390(4) . ?
C14 C15 1.386(4) . ?
C16 C17 1.402(3) . ?
C16 C20 1.392(3) . ?
C17 C18 1.380(3) . ?
C19 C20 1.382(3) . ?
O2 C1A 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 180.0 . 3_665 ?
O1 Zn1 N1 78.34(7) 3_665 3_665 ?
O1 Zn1 N1 78.34(7) . . ?
O1 Zn1 N1 101.66(7) 3_665 . ?
O1 Zn1 N1 101.66(7) . 3_665 ?
O1 Zn1 N3 90.16(7) . 4_576 ?
O1 Zn1 N3 89.84(7) 3_665 4_576 ?
O1 Zn1 N3 89.84(7) . 2_644 ?
O1 Zn1 N3 90.16(7) 3_665 2_644 ?
N1 Zn1 N1 180.0 . 3_665 ?
N3 Zn1 N1 92.82(7) 4_576 . ?
N3 Zn1 N1 92.82(7) 2_644 3_665 ?
N3 Zn1 N1 87.18(7) 2_644 . ?
N3 Zn1 N1 87.18(7) 4_576 3_665 ?
N3 Zn1 N3 180.00(7) 4_576 2_644 ?
C7 O1 Zn1 116.22(13) . . ?
C2 N1 Zn1 131.82(17) . . ?
C2 N1 C6 119.5(2) . . ?
C6 N1 Zn1 108.03(14) . . ?
C14 N2 C13 115.8(3) . . ?
N1 C2 C1 119.2(2) . . ?
N1 C2 C3 120.7(2) . . ?
C3 C2 C1 120.0(2) . . ?
C18 N3 Zn1 124.60(16) . 2_654 ?
C19 N3 Zn1 118.72(16) . 2_654 ?
C19 N3 C18 116.7(2) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 120.6(2) . . ?
C4 C5 C10 124.2(2) . . ?
C6 C5 C4 115.9(2) . . ?
C6 C5 C10 119.8(2) . . ?
N1 C6 C5 122.8(2) . . ?
N1 C6 C7 115.8(2) . . ?
C5 C6 C7 121.4(2) . . ?
O1 C7 C6 119.99(19) . . ?
O1 C7 C8 123.0(2) . . ?
C8 C7 C6 117.0(2) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 C16 120.1(2) . . ?
C9 C8 C16 119.1(2) . . ?
C10 C9 C8 123.3(2) . . ?
C5 C10 C11 122.7(2) . . ?
C9 C10 C5 118.0(2) . . ?
C9 C10 C11 118.8(2) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 C15 116.3(3) . . ?
C15 C11 C10 121.5(3) . . ?
C11 C12 C13 120.2(3) . . ?
N2 C13 C12 123.7(3) . . ?
N2 C14 C15 124.5(3) . . ?
C14 C15 C11 119.5(3) . . ?
C17 C16 C8 123.2(2) . . ?
C20 C16 C8 120.8(2) . . ?
C20 C16 C17 116.0(2) . . ?
C18 C17 C16 119.9(2) . . ?
N3 C18 C17 123.6(2) . . ?
N3 C19 C20 123.4(2) . . ?
C19 C20 C16 120.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 C6 -8.8(3) . . . . ?
Zn1 O1 C7 C8 169.02(17) . . . . ?
Zn1 N1 C2 C1 -10.6(4) . . . . ?
Zn1 N1 C2 C3 170.5(2) . . . . ?
Zn1 N1 C6 C5 -169.33(19) . . . . ?
Zn1 N1 C6 C7 9.8(2) . . . . ?
Zn1 N3 C18 C17 179.7(2) 2_654 . . . ?
Zn1 N3 C19 C20 -179.77(19) 2_654 . . . ?
O1 C7 C8 C9 -176.9(2) . . . . ?
O1 C7 C8 C16 -3.7(3) . . . . ?
N1 C2 C3 C4 -2.2(5) . . . . ?
N1 C6 C7 O1 -1.8(3) . . . . ?
N1 C6 C7 C8 -179.7(2) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
N2 C14 C15 C11 0.6(6) . . . . ?
C2 N1 C6 C5 2.3(4) . . . . ?
C2 N1 C6 C7 -178.6(2) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
N3 C19 C20 C16 0.3(4) . . . . ?
C3 C4 C5 C6 3.4(5) . . . . ?
C3 C4 C5 C10 -179.2(3) . . . . ?
C4 C5 C6 N1 -4.5(4) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C4 C5 C10 C9 -174.9(3) . . . . ?
C4 C5 C10 C11 13.2(4) . . . . ?
C5 C6 C7 O1 177.4(2) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C10 C11 C12 44.5(4) . . . . ?
C5 C10 C11 C15 -142.1(3) . . . . ?
C6 N1 C2 C1 -179.8(3) . . . . ?
C6 N1 C2 C3 1.2(4) . . . . ?
C6 C5 C10 C9 2.5(4) . . . . ?
C6 C5 C10 C11 -169.5(2) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C16 174.2(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C16 C17 46.5(3) . . . . ?
C7 C8 C16 C20 -132.0(2) . . . . ?
C8 C9 C10 C5 -2.1(4) . . . . ?
C8 C9 C10 C11 170.1(2) . . . . ?
C8 C16 C17 C18 -178.3(2) . . . . ?
C8 C16 C20 C19 178.3(2) . . . . ?
C9 C8 C16 C17 -140.2(2) . . . . ?
C9 C8 C16 C20 41.3(3) . . . . ?
C9 C10 C11 C12 -127.4(3) . . . . ?
C9 C10 C11 C15 46.0(4) . . . . ?
C10 C5 C6 N1 177.9(2) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
C10 C11 C12 C13 172.7(4) . . . . ?
C10 C11 C15 C14 -173.5(3) . . . . ?
C11 C12 C13 N2 1.1(7) . . . . ?
C12 C11 C15 C14 0.2(5) . . . . ?
C13 N2 C14 C15 -0.5(7) . . . . ?
C14 N2 C13 C12 -0.4(7) . . . . ?
C15 C11 C12 C13 -1.0(5) . . . . ?
C16 C8 C9 C10 -172.9(2) . . . . ?
C16 C17 C18 N3 -0.1(4) . . . . ?
C17 C16 C20 C19 -0.3(4) . . . . ?
C18 N3 C19 C20 -0.2(4) . . . . ?
C19 N3 C18 C17 0.1(4) . . . . ?
C20 C16 C17 C18 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1016362'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_f:\paper-~1\zn-cdp~2\3-cif\sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 N6 O2 Zn'
_chemical_formula_weight         690.05

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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.168(3)
_cell_length_b                   17.701(7)
_cell_length_c                   19.845(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3220(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    141(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      141(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13398
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.38
_reflns_number_total             3639
_reflns_number_gt                2509
_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)+(0.0717P)²+0.0824P] 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         3639
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.5000 0.0000 0.5000 0.03008(14) Uani 1 2 d S . .
O1 O 0.59063(14) 0.07370(7) 0.56391(8) 0.0310(3) Uani 1 1 d . . .
N1 N 0.3237(2) 0.08745(10) 0.50808(9) 0.0303(4) Uani 1 1 d . . .
C1 C 0.1420(3) 0.03160(15) 0.43413(16) 0.0565(8) Uani 1 1 d . . .
H1A H 0.1892 0.0408 0.3906 0.085 Uiso 1 1 calc R . .
H1B H 0.0358 0.0340 0.4286 0.085 Uiso 1 1 calc R . .
H1C H 0.1695 -0.0185 0.4508 0.085 Uiso 1 1 calc R . .
N2 N 0.9400(3) 0.25761(16) 0.67562(13) 0.0646(7) Uani 1 1 d . . .
C2 C 0.1898(2) 0.09048(12) 0.48358(12) 0.0360(5) Uani 1 1 d . . .
N3 N 0.1120(2) 0.43905(10) 0.58811(10) 0.0372(4) Uani 1 1 d . . .
C3 C 0.0926(3) 0.14857(13) 0.50240(12) 0.0370(5) Uani 1 1 d . . .
H3 H -0.0053 0.1476 0.4868 0.044 Uiso 1 1 calc R . .
C4 C 0.1382(2) 0.20586(12) 0.54272(12) 0.0347(5) Uani 1 1 d . . .
H4 H 0.0728 0.2454 0.5543 0.042 Uiso 1 1 calc R . .
C5 C 0.2831(2) 0.20682(11) 0.56752(10) 0.0288(4) Uani 1 1 d . . .
C6 C 0.3709(2) 0.14370(11) 0.55133(10) 0.0275(4) Uani 1 1 d . . .
C7 C 0.5147(2) 0.13373(11) 0.57921(10) 0.0269(4) Uani 1 1 d . . .
C8 C 0.5684(2) 0.19092(11) 0.62084(11) 0.0290(4) Uani 1 1 d . . .
C9 C 0.4803(2) 0.25386(12) 0.63533(11) 0.0325(5) Uani 1 1 d . . .
H9 H 0.5191 0.2916 0.6643 0.039 Uiso 1 1 calc R . .
C10 C 0.3413(2) 0.26447(11) 0.61034(11) 0.0310(5) Uani 1 1 d . . .
C11 C 0.7182(2) 0.18817(12) 0.64832(11) 0.0323(5) Uani 1 1 d . . .
C12 C 0.7819(3) 0.12315(14) 0.67403(13) 0.0475(6) Uani 1 1 d . . .
H12 H 0.7295 0.0769 0.6741 0.057 Uiso 1 1 calc R . .
C13 C 0.9221(3) 0.12623(19) 0.69956(15) 0.0627(8) Uani 1 1 d . . .
H13 H 0.9672 0.0821 0.7170 0.075 Uiso 1 1 calc R . .
C14 C 0.9950(3) 0.1933(2) 0.69935(16) 0.0642(9) Uani 1 1 d . . .
H14 H 1.0910 0.1943 0.7173 0.077 Uiso 1 1 calc R . .
C15 C 0.8042(3) 0.25284(15) 0.65028(13) 0.0453(6) Uani 1 1 d . . .
H15 H 0.7634 0.2977 0.6321 0.054 Uiso 1 1 calc R . .
C16 C 0.2609(2) 0.33509(11) 0.62653(11) 0.0313(5) Uani 1 1 d . . .
C17 C 0.2592(3) 0.36497(13) 0.69096(13) 0.0471(6) Uani 1 1 d . . .
H17 H 0.3100 0.3404 0.7264 0.057 Uiso 1 1 calc R . .
C18 C 0.1831(3) 0.43076(15) 0.70326(14) 0.0601(8) Uani 1 1 d . . .
H18 H 0.1813 0.4520 0.7472 0.072 Uiso 1 1 calc R . .
C19 C 0.1098(3) 0.46545(14) 0.65116(13) 0.0515(7) Uani 1 1 d . . .
H19 H 0.0556 0.5100 0.6605 0.062 Uiso 1 1 calc R . .
C20 C 0.1879(2) 0.37548(11) 0.57700(11) 0.0322(5) Uani 1 1 d . . .
H20 H 0.1920 0.3568 0.5322 0.039 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 O1 2.0001(14) 5_656 ?
Zn1 O1 2.0002(14) . ?
Zn1 N1 2.2438(18) . ?
Zn1 N1 2.2438(18) 5_656 ?
Zn1 N3 2.297(2) 7_655 ?
Zn1 N3 2.297(2) 3_556 ?
O1 C7 1.306(2) . ?
N1 C2 1.321(3) . ?
N1 C6 1.384(3) . ?
C1 C2 1.497(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C14 1.331(4) . ?
N2 C15 1.345(3) . ?
C2 C3 1.411(3) . ?
N3 C19 1.336(3) . ?
N3 C20 1.341(3) . ?
N3 Zn1 2.297(2) 3_456 ?
C3 C4 1.358(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(3) . ?
C5 C10 1.431(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.406(3) . ?
C8 C11 1.478(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C16 1.486(3) . ?
C11 C12 1.388(3) . ?
C11 C15 1.390(3) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C20 1.387(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 180.0 5_656 . ?
O1 Zn1 N1 101.31(6) 5_656 . ?
O1 Zn1 N1 78.69(6) . . ?
O1 Zn1 N1 78.69(6) 5_656 5_656 ?
O1 Zn1 N1 101.31(6) . 5_656 ?
N1 Zn1 N1 180.0 . 5_656 ?
O1 Zn1 N3 89.47(7) 5_656 7_655 ?
O1 Zn1 N3 90.53(7) . 7_655 ?
N1 Zn1 N3 87.00(7) . 7_655 ?
N1 Zn1 N3 93.00(7) 5_656 7_655 ?
O1 Zn1 N3 90.53(7) 5_656 3_556 ?
O1 Zn1 N3 89.47(7) . 3_556 ?
N1 Zn1 N3 93.00(7) . 3_556 ?
N1 Zn1 N3 87.00(7) 5_656 3_556 ?
N3 Zn1 N3 180.00(6) 7_655 3_556 ?
C7 O1 Zn1 117.16(13) . . ?
C2 N1 C6 119.32(18) . . ?
C2 N1 Zn1 132.13(15) . . ?
C6 N1 Zn1 108.38(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 N2 C15 115.4(3) . . ?
N1 C2 C3 121.3(2) . . ?
N1 C2 C1 119.0(2) . . ?
C3 C2 C1 119.7(2) . . ?
C19 N3 C20 117.1(2) . . ?
C19 N3 Zn1 122.85(15) . 3_456 ?
C20 N3 Zn1 120.05(15) . 3_456 ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 116.45(19) . . ?
C6 C5 C10 119.08(18) . . ?
C4 C5 C10 124.36(18) . . ?
N1 C6 C5 122.08(19) . . ?
N1 C6 C7 115.87(17) . . ?
C5 C6 C7 122.05(18) . . ?
O1 C7 C8 122.63(18) . . ?
O1 C7 C6 119.89(18) . . ?
C8 C7 C6 117.46(17) . . ?
C7 C8 C9 119.54(19) . . ?
C7 C8 C11 121.47(18) . . ?
C9 C8 C11 118.96(18) . . ?
C10 C9 C8 124.4(2) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C5 117.41(18) . . ?
C9 C10 C16 119.66(19) . . ?
C5 C10 C16 122.89(19) . . ?
C12 C11 C15 115.7(2) . . ?
C12 C11 C8 123.6(2) . . ?
C15 C11 C8 120.7(2) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N2 C14 C13 124.1(3) . . ?
N2 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N2 C15 C11 125.9(3) . . ?
N2 C15 H15 117.0 . . ?
C11 C15 H15 117.0 . . ?
C17 C16 C20 116.89(19) . . ?
C17 C16 C10 121.8(2) . . ?
C20 C16 C10 121.30(19) . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N3 C19 C18 122.7(2) . . ?
N3 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N3 C20 C16 124.5(2) . . ?
N3 C20 H20 117.8 . . ?
C16 C20 H20 117.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1016363'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_f:\paper-~1\zn-cdp~2\4-cif\ygz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Cd N6 O2'
_chemical_formula_weight         737.08

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.0309(8)
_cell_length_b                   17.7660(15)
_cell_length_c                   20.1395(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3231.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15611
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2837
_reflns_number_gt                1938
_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)+(0.1629P)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         2837
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Cd1 Cd 0.5000 0.0000 0.5000 0.0471(3) Uani 1 2 d S . .
O1 O 0.5974(3) 0.07610(16) 0.56345(16) 0.0345(8) Uani 1 1 d . . .
N1 N 0.3252(4) 0.0916(2) 0.50928(18) 0.0327(9) Uani 1 1 d . . .
C1 C 0.1404(7) 0.0376(3) 0.4352(3) 0.0610(17) Uani 1 1 d . . .
H1A H 0.2044 0.0396 0.3972 0.092 Uiso 1 1 calc R . .
H1B H 0.0404 0.0476 0.4217 0.092 Uiso 1 1 calc R . .
H1C H 0.1457 -0.0114 0.4550 0.092 Uiso 1 1 calc R . .
N2 N 0.9497(6) 0.2567(4) 0.6803(3) 0.0683(15) Uani 1 1 d . . .
C2 C 0.1884(6) 0.0960(3) 0.4851(2) 0.0379(12) Uani 1 1 d . . .
N3 N 0.1177(5) 0.4415(2) 0.5894(2) 0.0398(10) Uani 1 1 d . . .
C3 C 0.0917(6) 0.1534(3) 0.5044(2) 0.0400(13) Uani 1 1 d . . .
H3 H -0.0058 0.1529 0.4896 0.048 Uiso 1 1 calc R . .
C4 C 0.1389(5) 0.2095(2) 0.5445(2) 0.0360(11) Uani 1 1 d . . .
H4 H 0.0746 0.2482 0.5560 0.043 Uiso 1 1 calc R . .
C5 C 0.2858(5) 0.2096(2) 0.5689(2) 0.0299(10) Uani 1 1 d . . .
C6 C 0.3745(5) 0.1465(2) 0.5519(2) 0.0288(10) Uani 1 1 d . . .
C7 C 0.5205(5) 0.1361(2) 0.5790(2) 0.0287(10) Uani 1 1 d . . .
C8 C 0.5758(5) 0.1921(2) 0.6215(2) 0.0313(10) Uani 1 1 d . . .
C9 C 0.4866(5) 0.2546(3) 0.6364(3) 0.0327(11) Uani 1 1 d . . .
H9 H 0.5251 0.2906 0.6651 0.039 Uiso 1 1 calc R . .
C10 C 0.3465(5) 0.2664(2) 0.6118(2) 0.0327(11) Uani 1 1 d . . .
C11 C 0.7268(5) 0.1881(3) 0.6488(2) 0.0344(11) Uani 1 1 d . . .
C12 C 0.7908(6) 0.1211(3) 0.6713(3) 0.0499(14) Uani 1 1 d . . .
H12 H 0.7391 0.0759 0.6689 0.060 Uiso 1 1 calc R . .
C13 C 0.9339(7) 0.1236(4) 0.6975(3) 0.0647(17) Uani 1 1 d . . .
H13 H 0.9801 0.0800 0.7124 0.078 Uiso 1 1 calc R . .
C14 C 1.0048(7) 0.1916(6) 0.7006(3) 0.074(2) Uani 1 1 d . . .
H14 H 1.0997 0.1921 0.7186 0.089 Uiso 1 1 calc R . .
C15 C 0.8139(6) 0.2524(3) 0.6546(3) 0.0484(13) Uani 1 1 d . . .
H15 H 0.7730 0.2971 0.6389 0.058 Uiso 1 1 calc R . .
C16 C 0.2667(5) 0.3373(2) 0.6274(2) 0.0337(11) Uani 1 1 d . . .
C17 C 0.2664(6) 0.3678(3) 0.6905(3) 0.0484(14) Uani 1 1 d . . .
H17 H 0.3166 0.3438 0.7248 0.058 Uiso 1 1 calc R . .
C18 C 0.1911(7) 0.4344(3) 0.7024(3) 0.0601(16) Uani 1 1 d . . .
H18 H 0.1903 0.4555 0.7447 0.072 Uiso 1 1 calc R . .
C19 C 0.1179(7) 0.4688(3) 0.6512(3) 0.0547(15) Uani 1 1 d . . .
H19 H 0.0661 0.5130 0.6598 0.066 Uiso 1 1 calc R . .
C20 C 0.1924(5) 0.3775(2) 0.5789(2) 0.0351(11) Uani 1 1 d . . .
H20 H 0.1945 0.3586 0.5358 0.042 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
Cd1 O1 2.058(3) . ?
Cd1 O1 2.058(3) 5_656 ?
Cd1 N1 2.275(4) 5_656 ?
Cd1 N1 2.275(4) . ?
Cd1 N3 2.335(4) 7_655 ?
Cd1 N3 2.335(4) 3_556 ?
O1 C7 1.309(5) . ?
N1 C2 1.330(6) . ?
N1 C6 1.373(6) . ?
C1 C2 1.507(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C14 1.324(10) . ?
N2 C15 1.333(7) . ?
C2 C3 1.398(7) . ?
N3 C19 1.335(7) . ?
N3 C20 1.340(6) . ?
N3 Cd1 2.335(4) 3_456 ?
C3 C4 1.351(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(6) . ?
C5 C10 1.437(6) . ?
C6 C7 1.440(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.404(6) . ?
C8 C11 1.472(6) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C16 1.485(6) . ?
C11 C15 1.392(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.397(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C20 1.384(6) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 179.998(1) . 5_656 ?
O1 Cd1 N1 102.98(13) . 5_656 ?
O1 Cd1 N1 77.02(13) 5_656 5_656 ?
O1 Cd1 N1 77.02(13) . . ?
O1 Cd1 N1 102.98(13) 5_656 . ?
N1 Cd1 N1 179.999(1) 5_656 . ?
O1 Cd1 N3 90.45(13) . 7_655 ?
O1 Cd1 N3 89.55(13) 5_656 7_655 ?
N1 Cd1 N3 93.49(14) 5_656 7_655 ?
N1 Cd1 N3 86.51(14) . 7_655 ?
O1 Cd1 N3 89.55(13) . 3_556 ?
O1 Cd1 N3 90.45(13) 5_656 3_556 ?
N1 Cd1 N3 86.50(14) 5_656 3_556 ?
N1 Cd1 N3 93.49(14) . 3_556 ?
N3 Cd1 N3 179.999(1) 7_655 3_556 ?
C7 O1 Cd1 117.2(3) . . ?
C2 N1 C6 119.2(4) . . ?
C2 N1 Cd1 131.0(3) . . ?
C6 N1 Cd1 109.6(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 N2 C15 114.6(6) . . ?
N1 C2 C3 121.4(4) . . ?
N1 C2 C1 118.1(4) . . ?
C3 C2 C1 120.5(5) . . ?
C19 N3 C20 117.1(4) . . ?
C19 N3 Cd1 123.9(3) . 3_456 ?
C20 N3 Cd1 119.0(3) . 3_456 ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 116.4(4) . . ?
C4 C5 C10 124.6(4) . . ?
C6 C5 C10 119.0(4) . . ?
N1 C6 C5 122.0(4) . . ?
N1 C6 C7 116.2(4) . . ?
C5 C6 C7 121.8(4) . . ?
O1 C7 C8 122.3(4) . . ?
O1 C7 C6 120.0(4) . . ?
C8 C7 C6 117.7(4) . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C11 121.5(4) . . ?
C9 C8 C11 119.4(4) . . ?
C10 C9 C8 124.9(4) . . ?
C10 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?
C9 C10 C5 117.4(4) . . ?
C9 C10 C16 120.0(4) . . ?
C5 C10 C16 122.6(4) . . ?
C15 C11 C12 116.0(5) . . ?
C15 C11 C8 121.0(4) . . ?
C12 C11 C8 123.0(4) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N2 C14 C13 125.5(6) . . ?
N2 C14 H14 117.3 . . ?
C13 C14 H14 117.3 . . ?
N2 C15 C11 126.7(6) . . ?
N2 C15 H15 116.6 . . ?
C11 C15 H15 116.6 . . ?
C17 C16 C20 116.5(4) . . ?
C17 C16 C10 121.9(4) . . ?
C20 C16 C10 121.5(4) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N3 C19 C18 122.7(5) . . ?
N3 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N3 C20 C16 124.8(4) . . ?
N3 C20 H20 117.6 . . ?
C16 C20 H20 117.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.608
_refine_diff_density_min         -3.882
_refine_diff_density_rms         0.206
_database_code_depnum_ccdc_archive 'CCDC 1016364'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_platon-sr
_audit_creation_date             2014-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 Cd2 N9 O3'
_chemical_formula_weight         1161.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.7574(16)
_cell_length_b                   30.7574(16)
_cell_length_c                   12.1006(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9913.7(14)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4106
_reflns_number_total             5015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0526P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
3.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.1667 0.1667 0.1667 0.03151(8) Uani 1 2 d S T P . .
O1 O -0.16329(5) 0.09675(5) 0.16107(12) 0.0385(3) Uani 1 1 d . . . . .
N1 N -0.23138(6) 0.10724(6) 0.28348(16) 0.0399(4) Uani 1 1 d . . . . .
C1 C -0.27171(13) 0.15673(13) 0.3151(3) 0.0936(13) Uani 1 1 d . . . . .
H1A H -0.2493 0.1762 0.2567 0.140 Uiso 1 1 calc R . . . .
H1B H -0.2641 0.1770 0.3803 0.140 Uiso 1 1 calc R . . . .
H1C H -0.3057 0.1455 0.2929 0.140 Uiso 1 1 calc R . . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.02467(9) Uani 1 6 d S T P . .
N2 N -0.05645(6) 0.01495(6) 0.10547(14) 0.0335(4) Uani 1 1 d . . . . .
C2 C -0.26567(10) 0.11221(10) 0.3390(2) 0.0605(7) Uani 1 1 d . . . . .
N3 N -0.30362(8) -0.11170(8) 0.67838(17) 0.0531(5) Uani 1 1 d . . . . .
C3 C -0.29515(13) 0.07732(12) 0.4201(3) 0.0913(13) Uani 1 1 d . . . . .
H3 H -0.3196 0.0810 0.4572 0.110 Uiso 1 1 calc R . . . .
C4 C -0.28810(12) 0.03831(12) 0.4446(3) 0.0821(11) Uani 1 1 d . . . . .
H4 H -0.3074 0.0157 0.4995 0.099 Uiso 1 1 calc R . . . .
C5 C -0.25178(8) 0.03171(8) 0.3876(2) 0.0445(5) Uani 1 1 d . . . . .
C6 C -0.22456(7) 0.06759(7) 0.30480(17) 0.0339(4) Uani 1 1 d . . . . .
C7 C -0.18620(7) 0.06480(7) 0.23878(16) 0.0305(4) Uani 1 1 d . . . . .
C8 C -0.17525(7) 0.02678(7) 0.26643(17) 0.0331(4) Uani 1 1 d . . . . .
C9 C -0.20229(8) -0.00715(8) 0.35160(18) 0.0425(5) Uani 1 1 d . . . . .
H9 H -0.1942 -0.0318 0.3684 0.051 Uiso 1 1 calc R . . . .
C10 C -0.23969(9) -0.00647(8) 0.4116(2) 0.0460(6) Uani 1 1 d . . . . .
C11 C -0.13442(7) 0.02338(7) 0.20984(17) 0.0324(4) Uani 1 1 d . . . . .
C12 C -0.12026(8) 0.03849(7) 0.10065(17) 0.0359(4) Uani 1 1 d . . . . .
H12 H -0.1366 0.0518 0.0601 0.043 Uiso 1 1 calc R . . . .
C13 C -0.08218(8) 0.03374(8) 0.05287(18) 0.0371(5) Uani 1 1 d . . . . .
H13 H -0.0737 0.0441 -0.0200 0.045 Uiso 1 1 calc R . . . .
C14 C -0.07029(8) 0.00037(9) 0.2090(2) 0.0447(5) Uani 1 1 d . . . . .
H14 H -0.0536 -0.0131 0.2473 0.054 Uiso 1 1 calc R . . . .
C15 C -0.10777(9) 0.00388(9) 0.2637(2) 0.0461(6) Uani 1 1 d . . . . .
H15 H -0.1153 -0.0068 0.3367 0.055 Uiso 1 1 calc R . . . .
C16 C -0.26355(9) -0.04299(9) 0.5027(2) 0.0492(6) Uani 1 1 d . . . . .
C17 C -0.23155(12) -0.04956(13) 0.5787(3) 0.0599(10) Uani 0.770(3) 1 d . . . A
1
H17 H -0.1968 -0.0309 0.5712 0.072 Uiso 0.770(3) 1 calc R . . A 1
C18 C -0.25286(13) -0.08384(13) 0.6626(3) 0.0605(10) Uani 0.770(3) 1 d . . . A
1
H18 H -0.2319 -0.0883 0.7108 0.073 Uiso 0.770(3) 1 calc R . . A 1
C19 C -0.33148(13) -0.10397(14) 0.6119(3) 0.0576(10) Uani 0.770(3) 1 d . . . A
1
H19 H -0.3660 -0.1218 0.6235 0.069 Uiso 0.770(3) 1 calc R . . A 1
C20 C -0.31343(13) -0.07065(14) 0.5237(3) 0.0603(10) Uani 0.770(3) 1 d . . . A
1
H20 H -0.3360 -0.0673 0.4783 0.072 Uiso 0.770(3) 1 calc R . . A 1
C20A C -0.2817(5) -0.0965(4) 0.4828(10) 0.070(4) Uani 0.230(3) 1 d . . . A 2
H20A H -0.2800 -0.1086 0.4134 0.084 Uiso 0.230(3) 1 calc R . . A 2
C19A C -0.3006(5) -0.1265(5) 0.5696(10) 0.069(4) Uani 0.230(3) 1 d . . . A 2
H19A H -0.3130 -0.1606 0.5577 0.083 Uiso 0.230(3) 1 calc R . . A 2
C18A C -0.2989(6) -0.0684(6) 0.6779(10) 0.075(4) Uani 0.230(3) 1 d . . . A 2
H18A H -0.3116 -0.0601 0.7390 0.090 Uiso 0.230(3) 1 calc R . . A 2
C17A C -0.2770(6) -0.0320(5) 0.5971(11) 0.072(4) Uani 0.230(3) 1 d . . . A 2
H17A H -0.2719 0.0001 0.6093 0.086 Uiso 0.230(3) 1 calc R . . A 2


_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
Cd1 O1 2.2054(13) 13_455 ?
Cd1 O1 2.2052(13) . ?
Cd1 N1 2.3795(17) 13_455 ?
Cd1 N1 2.3796(17) . ?
Cd1 N3 2.3799(19) 5_454 ?
Cd1 N3 2.3799(19) 11_556 ?
O1 C7 1.286(2) . ?
N1 C2 1.322(3) . ?
N1 C6 1.361(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.499(4) . ?
Cd2 N2 2.3778(15) . ?
Cd2 N2 2.3777(15) 3 ?
Cd2 N2 2.3778(15) 10 ?
Cd2 N2 2.3776(15) 2 ?
Cd2 N2 2.3776(15) 11 ?
Cd2 N2 2.3777(15) 12 ?
N2 C13 1.350(3) . ?
N2 C14 1.327(3) . ?
C2 C3 1.402(4) . ?
N3 Cd1 2.3800(19) 9_445 ?
N3 C18 1.368(4) . ?
N3 C19 1.281(4) . ?
N3 C19A 1.412(12) . ?
N3 C18A 1.266(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(3) . ?
C5 C6 1.414(3) . ?
C5 C10 1.428(3) . ?
C6 C7 1.462(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.405(3) . ?
C8 C11 1.479(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(3) . ?
C10 C16 1.480(3) . ?
C11 C12 1.396(3) . ?
C11 C15 1.396(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.433(4) . ?
C16 C20 1.356(4) . ?
C16 C20A 1.471(12) . ?
C16 C17A 1.316(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.325(15) . ?
C19A H19A 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.382(16) . ?
C17A H17A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.00(7) 13_455 . ?
O1 Cd1 N1 107.56(5) . 13_455 ?
O1 Cd1 N1 72.44(5) . . ?
O1 Cd1 N1 72.44(5) 13_455 13_455 ?
O1 Cd1 N1 107.56(5) 13_455 . ?
O1 Cd1 N3 88.30(6) 13_455 5_454 ?
O1 Cd1 N3 88.30(6) . 11_556 ?
O1 Cd1 N3 91.70(6) . 5_454 ?
O1 Cd1 N3 91.70(6) 13_455 11_556 ?
N1 Cd1 N1 180.0 13_455 . ?
N1 Cd1 N3 88.14(7) . 11_556 ?
N1 Cd1 N3 91.86(7) . 5_454 ?
N1 Cd1 N3 88.14(7) 13_455 5_454 ?
N1 Cd1 N3 91.86(7) 13_455 11_556 ?
N3 Cd1 N3 180.0 5_454 11_556 ?
C7 O1 Cd1 116.59(11) . . ?
C2 N1 Cd1 128.47(15) . . ?
C2 N1 C6 119.76(19) . . ?
C6 N1 Cd1 110.88(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N2 Cd2 N2 93.89(6) 2 . ?
N2 Cd2 N2 180.0 . 10 ?
N2 Cd2 N2 93.89(6) 3 . ?
N2 Cd2 N2 86.11(6) 2 10 ?
N2 Cd2 N2 180.00(10) 11 2 ?
N2 Cd2 N2 93.89(6) 11 12 ?
N2 Cd2 N2 86.11(6) 12 . ?
N2 Cd2 N2 86.11(6) 3 10 ?
N2 Cd2 N2 93.89(6) 11 10 ?
N2 Cd2 N2 86.11(6) 11 3 ?
N2 Cd2 N2 93.89(6) 12 10 ?
N2 Cd2 N2 180.00(15) 12 3 ?
N2 Cd2 N2 86.11(6) 2 12 ?
N2 Cd2 N2 86.11(6) 11 . ?
N2 Cd2 N2 93.89(6) 2 3 ?
C13 N2 Cd2 118.08(13) . . ?
C14 N2 Cd2 125.67(13) . . ?
C14 N2 C13 115.62(17) . . ?
N1 C2 C1 118.6(2) . . ?
N1 C2 C3 121.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C18 N3 Cd1 117.89(19) . 9_445 ?
C19 N3 Cd1 124.85(18) . 9_445 ?
C19 N3 C18 117.1(2) . . ?
C19A N3 Cd1 124.7(5) . 9_445 ?
C18A N3 Cd1 123.6(5) . 9_445 ?
C18A N3 C19A 110.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 115.9(2) . . ?
C4 C5 C10 124.7(2) . . ?
C6 C5 C10 119.36(18) . . ?
N1 C6 C5 122.50(18) . . ?
N1 C6 C7 116.04(17) . . ?
C5 C6 C7 121.44(18) . . ?
O1 C7 C6 120.31(17) . . ?
O1 C7 C8 122.71(17) . . ?
C8 C7 C6 116.97(17) . . ?
C7 C8 C11 120.82(17) . . ?
C9 C8 C7 119.45(17) . . ?
C9 C8 C11 119.69(17) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 C8 124.58(19) . . ?
C10 C9 H9 117.7 . . ?
C5 C10 C16 122.79(19) . . ?
C9 C10 C5 118.08(19) . . ?
C9 C10 C16 119.0(2) . . ?
C12 C11 C8 123.30(17) . . ?
C15 C11 C8 121.05(18) . . ?
C15 C11 C12 115.64(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.13(19) . . ?
C13 C12 H12 119.9 . . ?
N2 C13 C12 123.97(19) . . ?
N2 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 H14 117.8 . . ?
N2 C14 C15 124.4(2) . . ?
C15 C14 H14 117.8 . . ?
C11 C15 H15 119.9 . . ?
C14 C15 C11 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C10 118.0(2) . . ?
C20 C16 C10 126.3(3) . . ?
C20 C16 C17 115.6(2) . . ?
C20A C16 C10 119.6(5) . . ?
C17A C16 C10 123.5(5) . . ?
C17A C16 C20A 116.0(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
N3 C18 C17 122.8(3) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N3 C19 H19 117.9 . . ?
N3 C19 C20 124.2(3) . . ?
C20 C19 H19 117.9 . . ?
C16 C20 C19 121.1(3) . . ?
C16 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C16 C20A H20A 122.0 . . ?
C19A C20A C16 116.0(10) . . ?
C19A C20A H20A 122.0 . . ?
N3 C19A H19A 116.9 . . ?
C20A C19A N3 126.2(10) . . ?
C20A C19A H19A 116.9 . . ?
N3 C18A H18A 116.2 . . ?
N3 C18A C17A 127.6(11) . . ?
C17A C18A H18A 116.2 . . ?
C16 C17A C18A 119.6(10) . . ?
C16 C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C7 C6 18.4(2) . . . . ?
Cd1 O1 C7 C8 -160.03(15) . . . . ?
Cd1 N1 C2 C1 10.8(4) . . . . ?
Cd1 N1 C2 C3 -167.9(3) . . . . ?
Cd1 N1 C6 C5 167.89(17) . . . . ?
Cd1 N1 C6 C7 -10.5(2) . . . . ?
Cd1 N3 C18 C17 -177.4(3) 9_445 . . . ?
Cd1 N3 C19 C20 178.0(3) 9_445 . . . ?
Cd1 N3 C19A C20A -176.0(12) 9_445 . . . ?
Cd1 N3 C18A C17A 172.3(12) 9_445 . . . ?
O1 C7 C8 C9 -179.3(2) . . . . ?
O1 C7 C8 C11 3.1(3) . . . . ?
N1 C2 C3 C4 1.4(6) . . . . ?
N1 C6 C7 O1 -4.3(3) . . . . ?
N1 C6 C7 C8 174.27(19) . . . . ?
C1 C2 C3 C4 -177.2(4) . . . . ?
Cd2 N2 C13 C12 171.88(16) . . . . ?
Cd2 N2 C14 C15 -171.42(19) . . . . ?
N2 C14 C15 C11 0.7(4) . . . . ?
C2 N1 C6 C5 -2.2(4) . . . . ?
C2 N1 C6 C7 179.4(2) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
N3 C19 C20 C16 -0.8(6) . . . . ?
N3 C18A C17A C16 8(2) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C10 176.3(3) . . . . ?
C4 C5 C6 N1 2.3(4) . . . . ?
C4 C5 C6 C7 -179.3(3) . . . . ?
C4 C5 C10 C9 -177.8(3) . . . . ?
C4 C5 C10 C16 -1.7(4) . . . . ?
C5 C6 C7 O1 177.3(2) . . . . ?
C5 C6 C7 C8 -4.1(3) . . . . ?
C5 C10 C16 C17 -129.5(3) . . . . ?
C5 C10 C16 C20 49.0(4) . . . . ?
C5 C10 C16 C20A 134.4(7) . . . . ?
C5 C10 C16 C17A -34.4(9) . . . . ?
C6 N1 C2 C1 179.0(3) . . . . ?
C6 N1 C2 C3 0.3(4) . . . . ?
C6 C5 C10 C9 -0.9(4) . . . . ?
C6 C5 C10 C16 175.1(2) . . . . ?
C6 C7 C8 C9 2.2(3) . . . . ?
C6 C7 C8 C11 -175.43(18) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C11 C12 -30.6(3) . . . . ?
C7 C8 C11 C15 150.2(2) . . . . ?
C8 C9 C10 C5 -1.0(4) . . . . ?
C8 C9 C10 C16 -177.2(2) . . . . ?
C8 C11 C12 C13 -179.32(18) . . . . ?
C8 C11 C15 C14 179.1(2) . . . . ?
C9 C8 C11 C12 151.7(2) . . . . ?
C9 C8 C11 C15 -27.5(3) . . . . ?
C9 C10 C16 C17 46.5(4) . . . . ?
C9 C10 C16 C20 -135.0(3) . . . . ?
C9 C10 C16 C20A -49.6(8) . . . . ?
C9 C10 C16 C17A 141.7(9) . . . . ?
C10 C5 C6 N1 -174.8(2) . . . . ?
C10 C5 C6 C7 3.5(3) . . . . ?
C10 C16 C17 C18 -178.9(3) . . . . ?
C10 C16 C20 C19 179.8(3) . . . . ?
C10 C16 C20A C19A 177.1(10) . . . . ?
C10 C16 C17A C18A -179.7(10) . . . . ?
C11 C8 C9 C10 177.9(2) . . . . ?
C11 C12 C13 N2 -0.1(3) . . . . ?
C12 C11 C15 C14 -0.2(3) . . . . ?
C13 N2 C14 C15 -0.8(3) . . . . ?
C14 N2 C13 C12 0.5(3) . . . . ?
C15 C11 C12 C13 -0.1(3) . . . . ?
C16 C17 C18 N3 -1.1(6) . . . . ?
C16 C20A C19A N3 -2(2) . . . . ?
C17 C16 C20 C19 -1.7(5) . . . . ?
C17 C16 C20A C19A 59.7(12) . . . . ?
C17 C16 C17A C18A -63.4(13) . . . . ?
C18 N3 C19 C20 2.3(6) . . . . ?
C18 N3 C19A C20A -58.7(15) . . . . ?
C18 N3 C18A C17A 54.6(16) . . . . ?
C19 N3 C18 C17 -1.3(5) . . . . ?
C19 N3 C19A C20A 65.6(14) . . . . ?
C19 N3 C18A C17A -72.4(15) . . . . ?
C20 C16 C17 C18 2.5(5) . . . . ?
C20 C16 C20A C19A -61.9(12) . . . . ?
C20 C16 C17A C18A 61.4(13) . . . . ?
C20A C16 C17 C18 -59.8(6) . . . . ?
C20A C16 C20 C19 67.4(6) . . . . ?
C20A C16 C17A C18A 11.2(18) . . . . ?
C19A N3 C18 C17 58.4(6) . . . . ?
C19A N3 C19 C20 -63.9(7) . . . . ?
C19A N3 C18A C17A -22(2) . . . . ?
C18A N3 C18 C17 -54.0(7) . . . . ?
C18A N3 C19 C20 64.7(7) . . . . ?
C18A N3 C19A C20A 18.1(19) . . . . ?
C17A C16 C17 C18 59.0(7) . . . . ?
C17A C16 C20 C19 -65.2(7) . . . . ?
C17A C16 C20A C19A -13.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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 0.500 966 183 ' '
2 0.333 0.667 0.166 955 182 ' '
3 -0.333 0.333 0.833 952 181 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1016365'
