# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_exp_19_1_smart_sq
_database_code_depnum_ccdc_archive 'CCDC 1565075'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_audit_creation_date             2015-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H84 N8 Zn1.5'
_chemical_formula_sum            'C81 H84 N8 Zn1.50'
_chemical_formula_weight         1267.61
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3496(4)
_cell_length_b                   15.1615(5)
_cell_length_c                   30.0085(12)
_cell_angle_alpha                95.630(3)
_cell_angle_beta                 95.061(3)
_cell_angle_gamma                104.331(3)
_cell_volume                     4073.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7950
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.399
_diffrn_reflns_theta_max         67.399
_diffrn_reflns_theta_min         4.510
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  supernova
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7397
_reflns_number_total             14618
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    ?
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.094
_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     835
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.097
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3150
_refine_ls_wR_factor_ref         0.3688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), N0AA(H0AA), C30(H30), C36(H36), C41(H41), C46(H46), C55(H55),
 C60(H60), C63(H63), C65(H65), C71(H71), C73(H73), C1CA(H1CA), C4CA(H4CA),
 C0CA(H0CA), C2CA(H2CA), C22(H22), C29(H29), C6AA(H6AA), C33(H33), C0BA(H0BA),
 C1AA(H1AA), C52(H52), C76(H76), C90(H90), C6(H6), C8(H8), C10(H10), C11(H11),
 C13(H13)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1BA(H1BA,H1BB,H1BC), C2BA(H2BA,H2BB,H2BC), C38(H38A,H38B,
 H38C), C5AA(H5AA,H5AB,H5AC), C19(H19A,H19B,H19C), C57(H57A,H57B,H57C),
 C3AA(H3AA,H3AB,H3AC), C3BA(H3BA,H3BB,H3BC), C69(H69A,H69B,H69C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C), C9BA(H9BA,H9BB,H9BC),
 C6BA(H6BA,H6BB,H6BC), C4BA(H4BA,H4BB,H4BC), C5CA(H5CA,H5CB,H5CC), C7BA(H7BA,
 H7BB,H7BC)
;
_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 0.00888(13) 0.82098(6) 0.35190(3) 0.0832(4) Uani 1 1 d . . . . .
Zn3 Zn 0.0000 1.0000 0.0000 0.0734(4) Uani 1 2 d S T P . .
C1 C 0.6068(6) 1.6069(4) 0.1144(2) 0.0609(16) Uani 1 1 d . . . . .
H1A H 0.5813 1.6615 0.1261 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.6651 1.6197 0.0899 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.6631 1.5866 0.1377 0.091 Uiso 1 1 calc GR . . . .
C4 C -0.3443(7) 0.4553(4) 0.2719(2) 0.0614(16) Uani 1 1 d . . . . .
H4 H -0.2467 0.4518 0.2711 0.074 Uiso 1 1 calc R . . . .
C5BA C 0.4796(11) 1.3514(6) 0.4420(5) 0.133(5) Uani 1 1 d . . . . .
C1BA C 0.3756(7) 1.5150(4) 0.1379(3) 0.074(2) Uani 1 1 d . . . . .
H1BA H 0.4291 1.4895 0.1598 0.111 Uiso 1 1 calc GR . . . .
H1BB H 0.2805 1.4730 0.1279 0.111 Uiso 1 1 calc GR . . . .
H1BC H 0.3618 1.5721 0.1512 0.111 Uiso 1 1 calc GR . . . .
C2BA C 0.9235(11) 1.2398(9) 0.3750(4) 0.142(5) Uani 1 1 d . . . . .
H2BA H 0.8831 1.2211 0.3440 0.213 Uiso 1 1 calc GR . . . .
H2BB H 1.0283 1.2447 0.3780 0.213 Uiso 1 1 calc GR . . . .
H2BC H 0.9067 1.2982 0.3848 0.213 Uiso 1 1 calc GR . . . .
N0AA N -0.0990(6) 0.9537(3) 0.18090(18) 0.0631(14) Uani 1 1 d . . . . .
H0AA H -0.0604 0.9096 0.1726 0.076 Uiso 1 1 calc R . . . .
N13 N 0.1906(10) 0.8551(5) 0.3999(2) 0.105(3) Uani 1 1 d . . . . .
N16 N 0.0647(5) 1.0924(3) 0.05720(19) 0.0577(13) Uani 1 1 d . . . . .
C18 C 0.6691(6) 1.3488(4) 0.0615(2) 0.0510(13) Uani 1 1 d . . . . .
C20 C -0.1004(7) 1.0091(4) 0.1073(2) 0.0611(16) Uani 1 1 d . . . . .
C21 C 0.5127(8) 1.2606(5) 0.4279(3) 0.080(2) Uani 1 1 d . . . . .
C23 C -0.4616(8) 0.3774(4) 0.2562(2) 0.0693(18) Uani 1 1 d . . . . .
C25 C 0.6913(8) 1.1736(5) 0.4070(2) 0.0735(19) Uani 1 1 d . . . . .
C28 C -0.1355(7) 1.0118(4) 0.1537(3) 0.0660(17) Uani 1 1 d . . . . .
C30 C -0.1923(11) 1.0714(6) 0.1803(3) 0.099(3) Uani 1 1 d . . . . .
H30 H -0.2260 1.1201 0.1708 0.119 Uiso 1 1 calc R . . . .
C32 C 0.4644(5) 1.5317(3) 0.0974(2) 0.0516(14) Uani 1 1 d . . . . .
C36 C -0.6034(8) 0.3844(6) 0.2581(3) 0.089(3) Uani 1 1 d . . . . .
H36 H -0.6814 0.3328 0.2482 0.107 Uiso 1 1 calc R . . . .
C38 C 0.3769(6) 1.5653(4) 0.0605(3) 0.0668(19) Uani 1 1 d . . . . .
H38A H 0.3597 1.6229 0.0717 0.100 Uiso 1 1 calc GR . . . .
H38B H 0.2834 1.5211 0.0514 0.100 Uiso 1 1 calc GR . . . .
H38C H 0.4325 1.5733 0.0351 0.100 Uiso 1 1 calc GR . . . .
N39 N 0.0900(7) 0.9460(4) 0.3297(2) 0.0749(17) Uani 1 1 d . . . . .
C41 C 0.5465(6) 1.2752(3) 0.0460(2) 0.0522(14) Uani 1 1 d . . . . .
H41 H 0.5617 1.2191 0.0351 0.063 Uiso 1 1 calc R . . . .
C44 C 0.4023(6) 1.2839(3) 0.0466(2) 0.0536(15) Uani 1 1 d . . . . .
C46 C 0.6395(5) 1.4317(3) 0.07778(19) 0.0469(13) Uani 1 1 d . . . . .
H46 H 0.7195 1.4819 0.0881 0.056 Uiso 1 1 calc R . . . .
C48 C 0.4969(6) 1.4425(3) 0.0793(2) 0.0510(14) Uani 1 1 d . . . . .
C49 C -0.0879(9) 0.9254(5) 0.2617(2) 0.075(2) Uani 1 1 d . . . . .
C51 C -0.3714(7) 0.5358(4) 0.2883(2) 0.0661(17) Uani 1 1 d . . . . .
C55 C 0.6590(8) 1.2531(5) 0.4228(2) 0.0730(19) Uani 1 1 d . . . . .
H55 H 0.7372 1.3054 0.4306 0.088 Uiso 1 1 calc R . . . .
N57 N -0.1349(7) 0.7802(4) 0.2932(2) 0.0783(18) Uani 1 1 d . . . . .
C60 C 0.3351(15) 0.8508(8) 0.4642(3) 0.140(5) Uani 1 1 d . . . . .
H60 H 0.3742 0.8303 0.4896 0.168 Uiso 1 1 calc R . . . .
C62 C -0.1323(9) 0.9747(5) 0.2242(2) 0.075(2) Uani 1 1 d . . . . .
C63 C 0.1376(13) 0.7088(7) 0.4308(3) 0.122(4) Uani 1 1 d . . . . .
H63 H 0.1640 0.6794 0.4548 0.147 Uiso 1 1 calc R . . . .
C65 C 0.5711(8) 1.0949(5) 0.3967(2) 0.0757(19) Uani 1 1 d . . . . .
H65 H 0.5890 1.0391 0.3865 0.091 Uiso 1 1 calc R . . . .
C68 C 0.0141(7) 1.0830(4) 0.0980(2) 0.0562(15) Uani 1 1 d . . . . .
N70 N -0.0368(9) 0.6861(4) 0.3636(2) 0.095(2) Uani 1 1 d . . . . .
C71 C 0.3777(6) 1.3660(3) 0.0626(2) 0.0527(14) Uani 1 1 d . . . . .
H71 H 0.2807 1.3713 0.0625 0.063 Uiso 1 1 calc R . . . .
C73 C -0.1905(12) 1.0461(6) 0.2238(3) 0.103(3) Uani 1 1 d . . . . .
H73 H -0.2242 1.0743 0.2482 0.124 Uiso 1 1 calc R . . . .
C75 C -0.1778(7) 0.9340(4) 0.0768(2) 0.0639(17) Uani 1 1 d . . . . .
C77 C -0.4288(9) 0.2891(5) 0.2373(3) 0.081(2) Uani 1 1 d . . . . .
C1CA C 0.2224(9) 1.0925(5) 0.3226(3) 0.085(2) Uani 1 1 d . . . . .
H1CA H 0.2940 1.1483 0.3286 0.102 Uiso 1 1 calc R . . . .
C4CA C 0.0996(7) 1.1554(4) 0.1306(2) 0.0639(16) Uani 1 1 d . . . . .
H4CA H 0.0853 1.1650 0.1607 0.077 Uiso 1 1 calc R . . . .
N6 N 0.1528(6) 1.0818(3) -0.03260(19) 0.0604(13) Uani 1 1 d . . . . .
C0CA C 0.4027(8) 1.1791(5) 0.4170(3) 0.082(2) Uani 1 1 d . . . . .
H0CA H 0.3054 1.1799 0.4208 0.098 Uiso 1 1 calc R . . . .
C9AA C 0.8292(6) 1.3407(4) 0.0609(2) 0.0603(16) Uani 1 1 d . . . . .
C2CA C 0.3805(13) 0.9358(7) 0.4516(3) 0.122(4) Uani 1 1 d . . . . .
H2CA H 0.4578 0.9835 0.4665 0.146 Uiso 1 1 calc R . . . .
C3CA C 0.8518(10) 1.1726(7) 0.4024(3) 0.094(3) Uani 1 1 d . . . . .
C5AA C 0.9135(8) 1.4126(7) 0.0355(4) 0.110(4) Uani 1 1 d . . . . .
H5AA H 0.8916 1.3924 0.0037 0.165 Uiso 1 1 calc GR . . . .
H5AB H 1.0181 1.4230 0.0443 0.165 Uiso 1 1 calc GR . . . .
H5AC H 0.8847 1.4686 0.0422 0.165 Uiso 1 1 calc GR . . . .
C19 C -0.5760(13) 0.2110(6) 0.2252(4) 0.136(4) Uani 1 1 d . . . . .
H19A H -0.6392 0.2136 0.2486 0.205 Uiso 1 1 calc GR . . . .
H19B H -0.5530 0.1525 0.2225 0.205 Uiso 1 1 calc GR . . . .
H19C H -0.6261 0.2189 0.1971 0.205 Uiso 1 1 calc GR . . . .
C22 C -0.2823(9) 0.7826(5) 0.2292(3) 0.080(2) Uani 1 1 d . . . . .
H22 H -0.3221 0.8036 0.2040 0.096 Uiso 1 1 calc R . . . .
C24 C 0.1842(7) 1.1696(4) 0.0632(2) 0.0606(16) Uani 1 1 d . . . . .
C26 C 0.4281(8) 1.0991(5) 0.4014(3) 0.079(2) Uani 1 1 d . . . . .
C2AA C -0.1645(9) 0.8340(5) 0.2616(3) 0.077(2) Uani 1 1 d . . . . .
C29 C -0.5178(9) 0.5392(6) 0.2893(3) 0.090(3) Uani 1 1 d . . . . .
H29 H -0.5372 0.5937 0.3008 0.108 Uiso 1 1 calc R . . . .
C6AA C 0.2045(7) 1.2072(4) 0.1099(2) 0.0691(18) Uani 1 1 d . . . . .
H6AA H 0.2777 1.2586 0.1233 0.083 Uiso 1 1 calc R . . . .
C33 C 0.2975(8) 1.1382(4) -0.0872(3) 0.074(2) Uani 1 1 d . . . . .
H33 H 0.3351 1.1434 -0.1148 0.089 Uiso 1 1 calc R . . . .
C7AA C 0.2875(12) 0.9397(6) 0.4107(3) 0.104(3) Uani 1 1 d . . . . .
C8AA C 0.2174(13) 0.7987(6) 0.4317(3) 0.114(4) Uani 1 1 d . . . . .
C45 C 0.0304(8) 0.9762(5) 0.2930(3) 0.073(2) Uani 1 1 d . . . . .
C0BA C 0.1168(9) 1.0682(5) 0.2884(3) 0.078(2) Uani 1 1 d . . . . .
H0BA H 0.1005 1.1032 0.2656 0.094 Uiso 1 1 calc R . . . .
C1AA C -0.1574(12) 0.5360(6) 0.3663(3) 0.106(3) Uani 1 1 d . . . . .
H1AA H -0.2231 0.4782 0.3590 0.127 Uiso 1 1 calc R . . . .
C52 C -0.0514(14) 0.5610(7) 0.4012(3) 0.123(4) Uani 1 1 d . . . . .
H52 H -0.0298 0.5245 0.4226 0.148 Uiso 1 1 calc R . . . .
C53 C 0.0233(13) 0.6557(6) 0.3992(3) 0.115(4) Uani 1 1 d . . . . .
C56 C 0.3015(9) 1.0135(5) 0.3869(3) 0.080(2) Uani 1 1 d . . . . .
C57 C -0.3684(16) 0.3033(7) 0.1949(5) 0.152(5) Uani 1 1 d . . . . .
H57A H -0.4102 0.3466 0.1806 0.229 Uiso 1 1 calc GR . . . .
H57B H -0.3927 0.2460 0.1756 0.229 Uiso 1 1 calc GR . . . .
H57C H -0.2624 0.3265 0.2005 0.229 Uiso 1 1 calc GR . . . .
C0AA C -0.6361(8) 0.4644(7) 0.2739(3) 0.092(3) Uani 1 1 d . . . . .
C3AA C 0.3486(19) 1.3399(8) 0.4659(7) 0.265(13) Uani 1 1 d . . . . .
H3AA H 0.2649 1.2994 0.4472 0.398 Uiso 1 1 calc GR . . . .
H3AB H 0.3285 1.3984 0.4731 0.398 Uiso 1 1 calc GR . . . .
H3AC H 0.3661 1.3142 0.4933 0.398 Uiso 1 1 calc GR . . . .
C3BA C 0.9090(9) 1.3628(8) 0.1085(4) 0.117(4) Uani 1 1 d . . . . .
H3BA H 0.9193 1.4262 0.1191 0.175 Uiso 1 1 calc GR . . . .
H3BB H 1.0056 1.3516 0.1085 0.175 Uiso 1 1 calc GR . . . .
H3BC H 0.8526 1.3247 0.1279 0.175 Uiso 1 1 calc GR . . . .
C4AA C 0.2732(6) 1.2013(3) 0.0312(2) 0.0514(14) Uani 1 1 d . . . . .
C69 C 0.6146(17) 1.4237(10) 0.4615(8) 0.267(13) Uani 1 1 d . . . . .
H69A H 0.6324 1.4211 0.4933 0.401 Uiso 1 1 calc GR . . . .
H69B H 0.6007 1.4828 0.4566 0.401 Uiso 1 1 calc GR . . . .
H69C H 0.6984 1.4141 0.4472 0.401 Uiso 1 1 calc GR . . . .
C74 C 0.2070(9) 1.0168(5) 0.3490(3) 0.076(2) Uani 1 1 d . . . . .
C76 C 0.3446(7) 1.1974(4) -0.0486(3) 0.0731(19) Uani 1 1 d . . . . .
H76 H 0.4207 1.2512 -0.0451 0.088 Uiso 1 1 calc R . . . .
C78 C -0.2461(8) 0.6194(4) 0.3047(2) 0.0690(19) Uani 1 1 d . . . . .
C84 C 0.8358(9) 1.2465(6) 0.0448(5) 0.153(6) Uani 1 1 d . . . . .
H84A H 0.7998 1.2061 0.0664 0.229 Uiso 1 1 calc GR . . . .
H84B H 0.9367 1.2463 0.0412 0.229 Uiso 1 1 calc GR . . . .
H84C H 0.7752 1.2259 0.0163 0.229 Uiso 1 1 calc GR . . . .
C85 C -0.8058(18) 0.5650(14) 0.2954(7) 0.226(8) Uani 1 1 d . U . . .
H85A H -0.7579 0.5755 0.3258 0.338 Uiso 1 1 calc GR . . . .
H85B H -0.9070 0.5683 0.2956 0.338 Uiso 1 1 calc GR . . . .
H85C H -0.7544 0.6108 0.2784 0.338 Uiso 1 1 calc GR . . . .
C88 C -0.2349(8) 0.6933(5) 0.2814(3) 0.075(2) Uani 1 1 d . . . . .
C90 C -0.3267(9) 0.6967(5) 0.2414(3) 0.082(2) Uani 1 1 d . . . . .
H90 H -0.4034 0.6488 0.2264 0.098 Uiso 1 1 calc R . . . .
C94 C -0.3442(16) 0.2582(7) 0.2733(5) 0.169(6) Uani 1 1 d . . . . .
H94A H -0.2401 0.2771 0.2702 0.253 Uiso 1 1 calc GR . . . .
H94B H -0.3753 0.1926 0.2714 0.253 Uiso 1 1 calc GR . . . .
H94C H -0.3617 0.2848 0.3021 0.253 Uiso 1 1 calc GR . . . .
C95 C -0.1527(10) 0.6149(5) 0.3416(3) 0.084(2) Uani 1 1 d . . . . .
C98 C 0.2561(7) 1.1624(4) -0.0144(2) 0.0606(16) Uani 1 1 d . . . . .
C8BA C -0.8029(11) 0.4668(9) 0.2730(5) 0.127(4) Uani 1 1 d . . . . .
C9BA C -0.8679(11) 0.4131(11) 0.3084(5) 0.170(6) Uani 1 1 d . . . . .
H9BA H -0.9098 0.3503 0.2957 0.255 Uiso 1 1 calc GR . . . .
H9BB H -0.9444 0.4380 0.3197 0.255 Uiso 1 1 calc GR . . . .
H9BC H -0.7917 0.4162 0.3325 0.255 Uiso 1 1 calc GR . . . .
C6BA C -0.8744(13) 0.4602(13) 0.2306(6) 0.201(9) Uani 1 1 d . . . . .
H6BA H -0.8075 0.4938 0.2120 0.301 Uiso 1 1 calc GR . . . .
H6BB H -0.9589 0.4852 0.2320 0.301 Uiso 1 1 calc GR . . . .
H6BC H -0.9068 0.3969 0.2179 0.301 Uiso 1 1 calc GR . . . .
C4BA C 0.445(3) 1.3939(14) 0.4004(8) 0.306(18) Uani 1 1 d . . . . .
H4BA H 0.4852 1.3677 0.3755 0.458 Uiso 1 1 calc GR . . . .
H4BB H 0.4887 1.4589 0.4057 0.458 Uiso 1 1 calc GR . . . .
H4BC H 0.3393 1.3822 0.3936 0.458 Uiso 1 1 calc GR . . . .
C5CA C 0.8503(14) 1.0710(11) 0.3793(7) 0.213(9) Uani 1 1 d . . . . .
H5CA H 0.8016 1.0609 0.3490 0.319 Uiso 1 1 calc GR . . . .
H5CB H 0.7978 1.0258 0.3964 0.319 Uiso 1 1 calc GR . . . .
H5CC H 0.9506 1.0661 0.3788 0.319 Uiso 1 1 calc GR . . . .
C7BA C 0.9324(12) 1.1856(14) 0.4469(4) 0.189(8) Uani 1 1 d . . . . .
H7BA H 1.0371 1.1982 0.4445 0.284 Uiso 1 1 calc GR . . . .
H7BB H 0.9017 1.1310 0.4611 0.284 Uiso 1 1 calc GR . . . .
H7BC H 0.9120 1.2363 0.4647 0.284 Uiso 1 1 calc GR . . . .
N2 N -0.1355(15) 0.8508(6) 0.3997(4) 0.145(4) Uani 1 1 d . . . . .
C6 C -0.268(2) 0.8248(14) 0.3887(6) 0.217(11) Uani 1 1 d . . . . .
H6 H -0.3089 0.8023 0.3592 0.261 Uiso 1 1 calc R . . . .
C8 C -0.349(2) 0.8307(12) 0.4212(5) 0.216(9) Uani 1 1 d . . . . .
H8 H -0.4492 0.8026 0.4135 0.260 Uiso 1 1 calc R . . . .
C10 C -0.162(2) 0.8970(11) 0.4724(5) 0.158(5) Uani 1 1 d . . . . .
H10 H -0.1188 0.9270 0.5008 0.190 Uiso 1 1 calc R . . . .
C11 C -0.074(2) 0.8838(11) 0.4439(3) 0.184(8) Uani 1 1 d . . . . .
H11 H 0.0282 0.8958 0.4523 0.221 Uiso 1 1 calc R . . . .
C13 C -0.311(2) 0.8713(12) 0.4651(6) 0.180(7) Uani 1 1 d . . . . .
H13 H -0.3767 0.8795 0.4858 0.216 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 N13 2.053(8) . ?
Zn1 N39 2.059(6) . ?
Zn1 N57 2.061(7) . ?
Zn1 N70 2.056(7) . ?
Zn1 N2 2.145(9) . ?
Zn3 N16 2.050(5) . ?
Zn3 N16 2.050(5) 2_575 ?
Zn3 N6 2.035(5) 2_575 ?
Zn3 N6 2.035(5) . ?
C1 C32 1.532(6) . ?
C4 C23 1.407(8) . ?
C4 C51 1.361(9) . ?
C5BA C21 1.514(12) . ?
C5BA C3AA 1.455(14) . ?
C5BA C69 1.482(14) . ?
C5BA C4BA 1.51(2) . ?
C1BA C32 1.538(9) . ?
C2BA C3CA 1.444(12) . ?
N0AA C28 1.341(9) . ?
N0AA C62 1.388(8) . ?
N13 C7AA 1.365(10) . ?
N13 C8AA 1.390(12) . ?
N16 C68 1.360(8) . ?
N16 C24 1.387(7) . ?
C18 C41 1.395(7) . ?
C18 C46 1.404(8) . ?
C18 C9AA 1.533(7) . ?
C20 C28 1.458(10) . ?
C20 C68 1.413(8) . ?
C20 C75 1.390(8) . ?
C21 C55 1.420(10) . ?
C21 C0CA 1.387(9) . ?
C23 C36 1.361(11) . ?
C23 C77 1.514(10) . ?
C25 C55 1.365(10) . ?
C25 C65 1.409(10) . ?
C25 C3CA 1.522(11) . ?
C28 C30 1.380(10) . ?
C30 C73 1.398(12) . ?
C32 C38 1.521(9) . ?
C32 C48 1.518(8) . ?
C36 C0AA 1.374(12) . ?
N39 C45 1.359(10) . ?
N39 C74 1.367(9) . ?
C41 C44 1.388(8) . ?
C44 C71 1.370(8) . ?
C44 C4AA 1.510(6) . ?
C46 C48 1.387(7) . ?
C48 C71 1.409(6) . ?
C49 C62 1.492(11) . ?
C49 C2AA 1.393(9) . ?
C49 C45 1.398(10) . ?
C51 C29 1.386(10) . ?
C51 C78 1.503(8) . ?
N57 C2AA 1.363(10) . ?
N57 C88 1.406(8) . ?
C60 C2CA 1.356(13) . ?
C60 C8AA 1.420(13) . ?
C62 C73 1.327(11) . ?
C63 C8AA 1.378(12) . ?
C63 C53 1.391(13) . ?
C65 C26 1.373(10) . ?
C68 C4CA 1.419(8) . ?
N70 C53 1.337(12) . ?
N70 C95 1.391(10) . ?
C75 N6 1.374(9) 2_575 ?
C75 C33 1.439(8) 2_575 ?
C77 C19 1.565(10) . ?
C77 C57 1.450(14) . ?
C77 C94 1.465(13) . ?
C1CA C0BA 1.315(11) . ?
C1CA C74 1.444(11) . ?
C4CA C6AA 1.337(9) . ?
N6 C75 1.374(9) 2_575 ?
N6 C98 1.385(7) . ?
C0CA C26 1.340(10) . ?
C9AA C5AA 1.496(11) . ?
C9AA C3BA 1.517(11) . ?
C9AA C84 1.481(11) . ?
C2CA C7AA 1.456(14) . ?
C3CA C5CA 1.622(18) . ?
C3CA C7BA 1.445(14) . ?
C22 C2AA 1.417(10) . ?
C22 C90 1.363(10) . ?
C24 C6AA 1.436(9) . ?
C24 C4AA 1.373(9) . ?
C26 C56 1.521(9) . ?
C29 C0AA 1.382(12) . ?
C33 C75 1.439(8) 2_575 ?
C33 C76 1.359(10) . ?
C7AA C56 1.370(12) . ?
C45 C0BA 1.454(9) . ?
C1AA C52 1.332(13) . ?
C1AA C95 1.463(12) . ?
C52 C53 1.442(12) . ?
C56 C74 1.389(11) . ?
C0AA C8BA 1.567(12) . ?
C4AA C98 1.414(9) . ?
C76 C98 1.436(9) . ?
C78 C88 1.365(10) . ?
C78 C95 1.366(12) . ?
C85 C8BA 1.58(2) . ?
C88 C90 1.424(11) . ?
C8BA C9BA 1.481(14) . ?
C8BA C6BA 1.369(17) . ?
N2 C6 1.208(17) . ?
N2 C11 1.392(15) . ?
C6 C8 1.29(2) . ?
C8 C13 1.376(18) . ?
C10 C11 1.272(18) . ?
C10 C13 1.349(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Zn1 N39 87.5(3) . . ?
N13 Zn1 N57 165.5(3) . . ?
N13 Zn1 N70 91.2(3) . . ?
N13 Zn1 N2 92.5(4) . . ?
N39 Zn1 N57 89.2(2) . . ?
N39 Zn1 N2 102.9(3) . . ?
N57 Zn1 N2 102.0(4) . . ?
N70 Zn1 N39 165.6(3) . . ?
N70 Zn1 N57 88.4(3) . . ?
N70 Zn1 N2 91.4(3) . . ?
N16 Zn3 N16 180.0(3) 2_575 . ?
N6 Zn3 N16 90.0(2) 2_575 2_575 ?
N6 Zn3 N16 90.0(2) 2_575 . ?
N6 Zn3 N16 90.0(2) . . ?
N6 Zn3 N16 90.0(2) . 2_575 ?
N6 Zn3 N6 180.0 2_575 . ?
C51 C4 C23 121.1(6) . . ?
C3AA C5BA C21 111.9(9) . . ?
C3AA C5BA C69 118.1(13) . . ?
C3AA C5BA C4BA 106.2(15) . . ?
C69 C5BA C21 112.7(10) . . ?
C69 C5BA C4BA 97.5(15) . . ?
C4BA C5BA C21 108.9(12) . . ?
C28 N0AA C62 110.4(6) . . ?
C7AA N13 Zn1 126.1(7) . . ?
C7AA N13 C8AA 109.3(8) . . ?
C8AA N13 Zn1 123.7(6) . . ?
C68 N16 Zn3 126.7(4) . . ?
C68 N16 C24 106.9(5) . . ?
C24 N16 Zn3 125.8(5) . . ?
C41 C18 C46 116.8(5) . . ?
C41 C18 C9AA 122.2(5) . . ?
C46 C18 C9AA 121.0(5) . . ?
C68 C20 C28 116.1(5) . . ?
C75 C20 C28 117.9(6) . . ?
C75 C20 C68 126.0(7) . . ?
C55 C21 C5BA 122.3(6) . . ?
C0CA C21 C5BA 122.9(7) . . ?
C0CA C21 C55 114.7(7) . . ?
C4 C23 C77 120.1(7) . . ?
C36 C23 C4 118.2(7) . . ?
C36 C23 C77 121.7(6) . . ?
C55 C25 C65 116.9(7) . . ?
C55 C25 C3CA 119.9(7) . . ?
C65 C25 C3CA 123.2(8) . . ?
N0AA C28 C20 121.1(6) . . ?
N0AA C28 C30 106.0(7) . . ?
C30 C28 C20 132.5(7) . . ?
C28 C30 C73 108.2(8) . . ?
C1 C32 C1BA 106.9(5) . . ?
C38 C32 C1 108.6(5) . . ?
C38 C32 C1BA 110.6(5) . . ?
C48 C32 C1 112.1(5) . . ?
C48 C32 C1BA 108.8(5) . . ?
C48 C32 C38 109.7(5) . . ?
C23 C36 C0AA 122.8(7) . . ?
C45 N39 Zn1 125.6(5) . . ?
C45 N39 C74 105.9(6) . . ?
C74 N39 Zn1 128.4(6) . . ?
C44 C41 C18 121.4(5) . . ?
C41 C44 C4AA 119.5(5) . . ?
C71 C44 C41 120.1(5) . . ?
C71 C44 C4AA 120.4(5) . . ?
C48 C46 C18 123.2(4) . . ?
C46 C48 C32 123.4(4) . . ?
C46 C48 C71 117.2(5) . . ?
C71 C48 C32 119.4(5) . . ?
C2AA C49 C62 117.8(7) . . ?
C2AA C49 C45 126.4(8) . . ?
C45 C49 C62 115.8(6) . . ?
C4 C51 C29 118.3(6) . . ?
C4 C51 C78 121.1(6) . . ?
C29 C51 C78 120.6(7) . . ?
C25 C55 C21 123.7(6) . . ?
C2AA N57 Zn1 127.1(5) . . ?
C2AA N57 C88 107.1(7) . . ?
C88 N57 Zn1 125.4(5) . . ?
C2CA C60 C8AA 107.8(10) . . ?
N0AA C62 C49 120.4(7) . . ?
C73 C62 N0AA 107.3(7) . . ?
C73 C62 C49 132.0(7) . . ?
C8AA C63 C53 129.5(10) . . ?
C26 C65 C25 121.2(7) . . ?
N16 C68 C20 125.1(5) . . ?
N16 C68 C4CA 109.8(5) . . ?
C20 C68 C4CA 125.0(6) . . ?
C53 N70 Zn1 124.8(5) . . ?
C53 N70 C95 108.0(7) . . ?
C95 N70 Zn1 126.2(6) . . ?
C44 C71 C48 121.1(5) . . ?
C62 C73 C30 108.0(7) . . ?
C20 C75 C33 124.2(7) . 2_575 ?
N6 C75 C20 125.4(6) 2_575 . ?
N6 C75 C33 110.4(5) 2_575 2_575 ?
C23 C77 C19 110.5(8) . . ?
C57 C77 C23 108.3(7) . . ?
C57 C77 C19 105.5(9) . . ?
C57 C77 C94 119.7(11) . . ?
C94 C77 C23 107.8(7) . . ?
C94 C77 C19 104.8(8) . . ?
C0BA C1CA C74 107.5(7) . . ?
C6AA C4CA C68 107.5(6) . . ?
C75 N6 Zn3 126.7(4) 2_575 . ?
C75 N6 C98 106.2(5) 2_575 . ?
C98 N6 Zn3 127.0(5) . . ?
C26 C0CA C21 124.0(7) . . ?
C5AA C9AA C18 109.7(5) . . ?
C5AA C9AA C3BA 104.8(7) . . ?
C3BA C9AA C18 109.6(6) . . ?
C84 C9AA C18 112.4(5) . . ?
C84 C9AA C5AA 113.8(8) . . ?
C84 C9AA C3BA 106.2(8) . . ?
C60 C2CA C7AA 108.2(8) . . ?
C2BA C3CA C25 113.0(8) . . ?
C2BA C3CA C5CA 109.1(10) . . ?
C2BA C3CA C7BA 111.3(11) . . ?
C25 C3CA C5CA 107.4(8) . . ?
C7BA C3CA C25 108.8(7) . . ?
C7BA C3CA C5CA 107.0(12) . . ?
C90 C22 C2AA 107.6(8) . . ?
N16 C24 C6AA 107.8(6) . . ?
C4AA C24 N16 126.3(6) . . ?
C4AA C24 C6AA 125.8(5) . . ?
C65 C26 C56 119.0(7) . . ?
C0CA C26 C65 119.4(7) . . ?
C0CA C26 C56 121.5(7) . . ?
C49 C2AA C22 126.0(8) . . ?
N57 C2AA C49 124.3(7) . . ?
N57 C2AA C22 109.7(6) . . ?
C0AA C29 C51 122.4(8) . . ?
C4CA C6AA C24 108.0(5) . . ?
C76 C33 C75 106.3(7) . 2_575 ?
N13 C7AA C2CA 106.7(8) . . ?
N13 C7AA C56 127.5(8) . . ?
C56 C7AA C2CA 125.8(8) . . ?
N13 C8AA C60 108.0(8) . . ?
C63 C8AA N13 123.9(9) . . ?
C63 C8AA C60 128.2(10) . . ?
N39 C45 C49 126.3(7) . . ?
N39 C45 C0BA 109.8(7) . . ?
C49 C45 C0BA 123.8(8) . . ?
C1CA C0BA C45 107.0(8) . . ?
C52 C1AA C95 108.3(8) . . ?
C1AA C52 C53 106.8(9) . . ?
C63 C53 C52 124.9(10) . . ?
N70 C53 C63 124.8(9) . . ?
N70 C53 C52 110.3(8) . . ?
C7AA C56 C26 119.9(8) . . ?
C7AA C56 C74 124.5(7) . . ?
C74 C56 C26 115.6(7) . . ?
C36 C0AA C29 117.2(7) . . ?
C36 C0AA C8BA 119.1(9) . . ?
C29 C0AA C8BA 123.7(10) . . ?
C24 C4AA C44 116.5(6) . . ?
C24 C4AA C98 125.8(5) . . ?
C98 C4AA C44 117.7(5) . . ?
N39 C74 C1CA 109.7(7) . . ?
N39 C74 C56 124.7(7) . . ?
C56 C74 C1CA 125.5(7) . . ?
C33 C76 C98 108.0(5) . . ?
C88 C78 C51 117.4(7) . . ?
C88 C78 C95 125.5(7) . . ?
C95 C78 C51 117.2(6) . . ?
N57 C88 C90 107.8(7) . . ?
C78 C88 N57 126.4(8) . . ?
C78 C88 C90 125.8(6) . . ?
C22 C90 C88 107.8(7) . . ?
N70 C95 C1AA 106.6(8) . . ?
C78 C95 N70 126.2(7) . . ?
C78 C95 C1AA 127.1(7) . . ?
N6 C98 C4AA 124.7(6) . . ?
N6 C98 C76 109.1(6) . . ?
C4AA C98 C76 126.2(5) . . ?
C0AA C8BA C85 107.6(11) . . ?
C9BA C8BA C0AA 108.1(9) . . ?
C9BA C8BA C85 98.0(13) . . ?
C6BA C8BA C0AA 113.8(11) . . ?
C6BA C8BA C85 103.7(13) . . ?
C6BA C8BA C9BA 123.2(12) . . ?
C6 N2 Zn1 118.0(12) . . ?
C6 N2 C11 122.9(15) . . ?
C11 N2 Zn1 118.1(11) . . ?
N2 C6 C8 114.8(16) . . ?
C6 C8 C13 131(2) . . ?
C11 C10 C13 125.8(18) . . ?
C10 C11 N2 117.4(18) . . ?
C10 C13 C8 106.7(16) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_song11
_database_code_depnum_ccdc_archive 'CCDC 1565076'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H115 N11 Zn2'
_chemical_formula_sum            'C110 H115 N11 Zn2'
_chemical_formula_weight         1721.87

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'
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   'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_Int_Tables_number      45

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

_cell_length_a                   24.0135(16)
_cell_length_b                   27.685(2)
_cell_length_c                   41.457(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27561(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9410
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.58

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7296
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53949
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1483
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20147
_reflns_number_gt                9237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0600P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_number_reflns         20147
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     1827
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.4618(5) 0.2976(4) 0.0943(3) 0.039(2) Uani 1 1 d U . .
C2 C 0.4184(5) 0.2706(4) 0.0813(2) 0.035(2) Uani 1 1 d U . .
H1 H 0.4142 0.2649 0.0593 0.042 Uiso 1 1 calc R . .
C3 C 0.3822(5) 0.2530(4) 0.1044(2) 0.043(3) Uani 1 1 d U . .
H2 H 0.3510 0.2334 0.1019 0.052 Uiso 1 1 calc R . .
C4 C 0.4046(5) 0.2722(4) 0.1321(3) 0.037(2) Uani 1 1 d U . .
C5 C 0.3850(2) 0.25842(18) 0.1608(4) 0.0416(15) Uani 1 1 d U . .
C6 C 0.4116(4) 0.2684(4) 0.1922(3) 0.027(2) Uani 1 1 d U . .
C7 C 0.3922(4) 0.2552(4) 0.2248(3) 0.047(3) Uani 1 1 d U . .
H3 H 0.3607 0.2365 0.2285 0.056 Uiso 1 1 calc R . .
C8 C 0.4245(5) 0.2731(4) 0.2493(3) 0.055(3) Uani 1 1 d U . .
H4 H 0.4213 0.2702 0.2716 0.066 Uiso 1 1 calc R . .
C9 C 0.4667(5) 0.2986(5) 0.2290(3) 0.049(3) Uani 1 1 d U . .
C10 C 0.5058(6) 0.3192(5) 0.2443(3) 0.049(3) Uani 1 1 d U . .
C11 C 0.5532(6) 0.3417(4) 0.2318(3) 0.054(3) Uani 1 1 d U . .
C12 C 0.6007(5) 0.3695(5) 0.2457(3) 0.063(3) Uani 1 1 d U . .
H5 H 0.6085 0.3742 0.2675 0.075 Uiso 1 1 calc R . .
C13 C 0.6293(5) 0.3859(5) 0.2211(3) 0.057(3) Uani 1 1 d U . .
H6 H 0.6609 0.4052 0.2228 0.069 Uiso 1 1 calc R . .
C14 C 0.6064(6) 0.3706(5) 0.1929(3) 0.050(3) Uani 1 1 d U . .
C15 C 0.6277(2) 0.3844(2) 0.1615(4) 0.0479(16) Uani 1 1 d U . .
H7 H 0.6609 0.4016 0.1612 0.058 Uiso 1 1 calc R . .
C16 C 0.6046(5) 0.3748(4) 0.1334(3) 0.034(2) Uani 1 1 d U . .
C17 C 0.6306(5) 0.3861(4) 0.1000(3) 0.053(3) Uani 1 1 d U . .
H8 H 0.6637 0.4023 0.0958 0.063 Uiso 1 1 calc R . .
C18 C 0.5954(5) 0.3675(4) 0.0788(3) 0.057(3) Uani 1 1 d U . .
H9 H 0.6001 0.3677 0.0565 0.068 Uiso 1 1 calc R . .
C19 C 0.5491(5) 0.3471(4) 0.0955(3) 0.045(2) Uani 1 1 d U . .
C20 C 0.5084(5) 0.3234(4) 0.0788(3) 0.039(2) Uani 1 1 d U . .
N1 N 0.4541(4) 0.2977(3) 0.1278(2) 0.042(2) Uani 1 1 d U . .
N2 N 0.4553(4) 0.2953(3) 0.1974(2) 0.041(2) Uani 1 1 d U . .
N3 N 0.5558(4) 0.3478(3) 0.1957(2) 0.049(2) Uani 1 1 d U . .
N4 N 0.5597(4) 0.3492(3) 0.1266(2) 0.036(2) Uani 1 1 d U . .
C21 C 0.5065(4) 0.3200(3) 0.28184(13) 0.065(3) Uani 1 1 d GU . .
C22 C 0.5390(3) 0.2876(3) 0.2992(2) 0.070(3) Uani 1 1 d GU . .
H10 H 0.5621 0.2660 0.2884 0.084 Uiso 1 1 calc R . .
C23 C 0.5371(3) 0.2875(3) 0.3327(2) 0.081(3) Uani 1 1 d GDU . .
C24 C 0.5026(4) 0.3197(3) 0.34886(13) 0.083(3) Uani 1 1 d GU . .
H11 H 0.5013 0.3196 0.3713 0.099 Uiso 1 1 calc R . .
C25 C 0.4701(4) 0.3521(3) 0.3315(2) 0.087(3) Uani 1 1 d GDU . .
C26 C 0.4720(3) 0.3523(3) 0.2980(2) 0.072(3) Uani 1 1 d GU . .
H12 H 0.4503 0.3740 0.2864 0.086 Uiso 1 1 calc R . .
C27 C 0.5748(7) 0.2477(6) 0.3490(3) 0.118(4) Uani 1 1 d DU . .
C28 C 0.6326(5) 0.2555(5) 0.3428(3) 0.148(6) Uani 1 1 d DU . .
H13 H 0.6392 0.2547 0.3200 0.222 Uiso 1 1 calc R . .
H14 H 0.6541 0.2307 0.3531 0.222 Uiso 1 1 calc R . .
H15 H 0.6434 0.2864 0.3512 0.222 Uiso 1 1 calc R . .
C29 C 0.5563(6) 0.1972(4) 0.3341(3) 0.167(5) Uani 1 1 d DU . .
H16 H 0.5177 0.1915 0.3390 0.250 Uiso 1 1 calc R . .
H17 H 0.5785 0.1719 0.3433 0.250 Uiso 1 1 calc R . .
H18 H 0.5614 0.1978 0.3112 0.250 Uiso 1 1 calc R . .
C30 C 0.5596(7) 0.2432(6) 0.3849(3) 0.194(6) Uani 1 1 d DU . .
H19 H 0.5206 0.2361 0.3870 0.292 Uiso 1 1 calc R . .
H20 H 0.5678 0.2730 0.3957 0.292 Uiso 1 1 calc R . .
H21 H 0.5809 0.2176 0.3945 0.292 Uiso 1 1 calc R . .
C31 C 0.4363(6) 0.3864(6) 0.3522(3) 0.122(4) Uani 1 1 d DU . .
C32 C 0.4161(6) 0.3616(5) 0.3821(3) 0.178(6) Uani 1 1 d DU . .
H121 H 0.3905 0.3364 0.3764 0.266 Uiso 1 1 calc R . .
H122 H 0.3977 0.3846 0.3958 0.266 Uiso 1 1 calc R . .
H123 H 0.4473 0.3479 0.3934 0.266 Uiso 1 1 calc R . .
C33 C 0.4749(6) 0.4262(5) 0.3650(3) 0.149(6) Uani 1 1 d DU . .
H25 H 0.4908 0.4436 0.3473 0.224 Uiso 1 1 calc R . .
H26 H 0.5042 0.4119 0.3776 0.224 Uiso 1 1 calc R . .
H27 H 0.4539 0.4480 0.3783 0.224 Uiso 1 1 calc R . .
C34 C 0.3914(7) 0.4105(6) 0.3325(3) 0.198(7) Uani 1 1 d DU . .
H28 H 0.4073 0.4237 0.3132 0.298 Uiso 1 1 calc R . .
H29 H 0.3747 0.4360 0.3449 0.298 Uiso 1 1 calc R . .
H30 H 0.3634 0.3872 0.3269 0.298 Uiso 1 1 calc R . .
C35 C 0.5068(3) 0.3223(3) 0.04369(13) 0.048(3) Uani 1 1 d GU . .
C36 C 0.5416(3) 0.2911(3) 0.02677(19) 0.058(3) Uani 1 1 d GU . .
H31 H 0.5670 0.2719 0.0378 0.069 Uiso 1 1 calc R . .
C37 C 0.5385(3) 0.2888(3) -0.00667(19) 0.072(3) Uani 1 1 d GDU . .
C38 C 0.5006(3) 0.3176(3) -0.02319(13) 0.072(3) Uani 1 1 d GU . .
H32 H 0.4985 0.3160 -0.0456 0.087 Uiso 1 1 calc R . .
C39 C 0.4658(3) 0.3487(3) -0.00627(19) 0.076(3) Uani 1 1 d GDU . .
C40 C 0.4689(3) 0.3510(3) 0.02717(19) 0.060(3) Uani 1 1 d GU . .
H33 H 0.4456 0.3718 0.0385 0.072 Uiso 1 1 calc R . .
C41 C 0.5735(6) 0.2538(5) -0.0268(3) 0.092(3) Uani 1 1 d DU . .
C42 C 0.5378(5) 0.2120(4) -0.0362(3) 0.155(5) Uani 1 1 d DU . .
H34 H 0.5591 0.1900 -0.0491 0.233 Uiso 1 1 calc R . .
H35 H 0.5064 0.2234 -0.0483 0.233 Uiso 1 1 calc R . .
H36 H 0.5249 0.1958 -0.0171 0.233 Uiso 1 1 calc R . .
C43 C 0.5936(5) 0.2768(3) -0.0584(2) 0.112(4) Uani 1 1 d DU . .
H37 H 0.6161 0.2540 -0.0700 0.168 Uiso 1 1 calc R . .
H38 H 0.6153 0.3050 -0.0536 0.168 Uiso 1 1 calc R . .
H39 H 0.5621 0.2857 -0.0713 0.168 Uiso 1 1 calc R . .
C44 C 0.6234(6) 0.2395(5) -0.0088(3) 0.149(6) Uani 1 1 d DU . .
H40 H 0.6457 0.2184 -0.0219 0.224 Uiso 1 1 calc R . .
H41 H 0.6126 0.2229 0.0106 0.224 Uiso 1 1 calc R . .
H42 H 0.6445 0.2677 -0.0033 0.224 Uiso 1 1 calc R . .
C45 C 0.4231(5) 0.3816(5) -0.0236(3) 0.098(3) Uani 1 1 d DU . .
C46 C 0.3858(5) 0.3455(5) -0.0451(3) 0.163(6) Uani 1 1 d DU . .
H43 H 0.4094 0.3281 -0.0598 0.245 Uiso 1 1 calc R . .
H44 H 0.3590 0.3638 -0.0571 0.245 Uiso 1 1 calc R . .
H45 H 0.3669 0.3231 -0.0312 0.245 Uiso 1 1 calc R . .
C47 C 0.4535(5) 0.4123(5) -0.0480(3) 0.147(5) Uani 1 1 d DU . .
H46 H 0.4782 0.3924 -0.0604 0.220 Uiso 1 1 calc R . .
H47 H 0.4747 0.4367 -0.0370 0.220 Uiso 1 1 calc R . .
H48 H 0.4271 0.4274 -0.0621 0.220 Uiso 1 1 calc R . .
C48 C 0.3844(5) 0.4056(5) -0.0031(2) 0.116(5) Uani 1 1 d DU . .
H49 H 0.3605 0.4257 -0.0159 0.175 Uiso 1 1 calc R . .
H50 H 0.4043 0.4252 0.0121 0.175 Uiso 1 1 calc R . .
H51 H 0.3625 0.3821 0.0082 0.175 Uiso 1 1 calc R . .
C49 C 0.3342(2) 0.22913(19) 0.1624(4) 0.0465(14) Uani 1 1 d U . .
C50 C 0.2812(3) 0.2408(3) 0.1735(2) 0.069(2) Uani 1 1 d U . .
H52 H 0.2685 0.2715 0.1789 0.083 Uiso 1 1 calc R . .
C51 C 0.2499(3) 0.1965(2) 0.17522(18) 0.065(2) Uani 1 1 d U . .
H53 H 0.2143 0.1921 0.1835 0.078 Uiso 1 1 calc R . .
C52 C 0.2860(2) 0.1608(2) 0.1613(4) 0.0471(15) Uani 1 1 d U . .
N5 N 0.33571(19) 0.17993(14) 0.1636(3) 0.0445(12) Uani 1 1 d U . .
H54 H 0.3658 0.1634 0.1656 0.053 Uiso 1 1 calc R . .
C53 C 0.2518(5) 0.0326(5) 0.2310(3) 0.033(2) Uani 1 1 d U . .
C54 C 0.2732(5) 0.0740(4) 0.2454(3) 0.042(3) Uani 1 1 d U . .
H55 H 0.2794 0.0772 0.2674 0.050 Uiso 1 1 calc R . .
C55 C 0.2839(4) 0.1092(4) 0.2232(3) 0.043(3) Uani 1 1 d U . .
H56 H 0.2972 0.1402 0.2270 0.052 Uiso 1 1 calc R . .
C56 C 0.2704(5) 0.0878(4) 0.1929(3) 0.040(2) Uani 1 1 d U . .
C57 C 0.2755(2) 0.10811(18) 0.1624(4) 0.0406(14) Uani 1 1 d U . .
C58 C 0.2695(5) 0.0832(4) 0.1337(3) 0.038(2) Uani 1 1 d U . .
C59 C 0.2793(4) 0.1071(5) 0.1036(2) 0.044(3) Uiso 1 1 d U . .
H57 H 0.2912 0.1390 0.1016 0.052 Uiso 1 1 calc R . .
C60 C 0.2689(5) 0.0763(4) 0.0780(3) 0.049(3) Uani 1 1 d U . .
H58 H 0.2706 0.0821 0.0559 0.059 Uiso 1 1 calc R . .
C61 C 0.2538(5) 0.0310(5) 0.0958(3) 0.045(3) Uani 1 1 d U . .
C62 C 0.2368(5) -0.0118(4) 0.0793(3) 0.037(2) Uani 1 1 d U . .
C63 C 0.2167(5) -0.0541(4) 0.0964(3) 0.046(3) Uani 1 1 d U A .
C64 C 0.1928(5) -0.0945(5) 0.0819(3) 0.058(3) Uani 1 1 d U . .
H59 H 0.1891 -0.0995 0.0598 0.069 Uiso 1 1 calc R . .
C65 C 0.1771(5) -0.1235(4) 0.1038(3) 0.050(3) Uani 1 1 d U . .
H60 H 0.1583 -0.1526 0.1014 0.059 Uiso 1 1 calc R . .
C66 C 0.1940(5) -0.1020(4) 0.1313(3) 0.041(2) Uani 1 1 d U A .
C67 C 0.1823(2) -0.1233(2) 0.1602(3) 0.0397(17) Uani 1 1 d U . .
H61 H 0.1675 -0.1543 0.1593 0.048 Uiso 1 1 calc R . .
C68 C 0.1899(5) -0.1040(4) 0.1907(3) 0.042(2) Uani 1 1 d U . .
C69 C 0.1746(5) -0.1246(5) 0.2243(3) 0.050(3) Uani 1 1 d U . .
H62 H 0.1583 -0.1545 0.2279 0.060 Uiso 1 1 calc R . .
C70 C 0.1887(5) -0.0923(4) 0.2479(2) 0.046(3) Uani 1 1 d U . .
H63 H 0.1839 -0.0967 0.2699 0.056 Uiso 1 1 calc R . .
C71 C 0.2135(5) -0.0483(4) 0.2317(3) 0.040(2) Uani 1 1 d U . .
C72 C 0.2324(5) -0.0079(5) 0.2458(3) 0.038(2) Uani 1 1 d U . .
N6 N 0.2514(4) 0.0361(3) 0.1967(2) 0.036(2) Uani 1 1 d U . .
N7 N 0.2527(4) 0.0418(3) 0.1278(2) 0.034(2) Uani 1 1 d U . .
N8 N 0.2153(4) -0.0595(4) 0.1271(2) 0.043(2) Uani 1 1 d U . .
N9 N 0.2152(4) -0.0579(3) 0.19641(19) 0.036(2) Uani 1 1 d U . .
C73 C 0.2332(4) -0.0098(3) 0.28239(13) 0.050(3) Uani 1 1 d GU . .
C74 C 0.2677(3) -0.0405(3) 0.2998(2) 0.062(3) Uani 1 1 d GU . .
H64 H 0.2894 -0.0633 0.2892 0.074 Uiso 1 1 calc R . .
C75 C 0.2699(3) -0.0371(3) 0.33327(19) 0.081(3) Uani 1 1 d GDU . .
C76 C 0.2375(4) -0.0030(3) 0.34925(13) 0.083(3) Uani 1 1 d GU . .
H65 H 0.2389 -0.0007 0.3716 0.100 Uiso 1 1 calc R . .
C77 C 0.2030(4) 0.0277(3) 0.3318(2) 0.074(3) Uani 1 1 d GDU . .
C78 C 0.2009(3) 0.0243(3) 0.2984(2) 0.058(3) Uani 1 1 d GU . .
H66 H 0.1778 0.0448 0.2867 0.070 Uiso 1 1 calc R . .
C79 C 0.3064(7) -0.0700(6) 0.3510(3) 0.112(4) Uani 1 1 d DU . .
C80 C 0.3501(6) -0.0947(5) 0.3343(3) 0.174(6) Uani 1 1 d DU . .
H67 H 0.3699 -0.1150 0.3492 0.261 Uiso 1 1 calc R . .
H68 H 0.3753 -0.0715 0.3252 0.261 Uiso 1 1 calc R . .
H69 H 0.3345 -0.1141 0.3174 0.261 Uiso 1 1 calc R . .
C81 C 0.3340(6) -0.0427(5) 0.3816(3) 0.178(6) Uani 1 1 d DU . .
H70 H 0.3064 -0.0229 0.3920 0.267 Uiso 1 1 calc R . .
H71 H 0.3642 -0.0227 0.3744 0.267 Uiso 1 1 calc R . .
H72 H 0.3478 -0.0662 0.3967 0.267 Uiso 1 1 calc R . .
C82 C 0.2685(6) -0.1068(5) 0.3700(4) 0.203(7) Uani 1 1 d DU . .
H73 H 0.2415 -0.0893 0.3825 0.304 Uiso 1 1 calc R . .
H74 H 0.2912 -0.1260 0.3841 0.304 Uiso 1 1 calc R . .
H75 H 0.2496 -0.1275 0.3550 0.304 Uiso 1 1 calc R . .
C83 C 0.1657(7) 0.0689(6) 0.3463(3) 0.110(4) Uani 1 1 d DU . .
C84 C 0.1053(5) 0.0603(5) 0.3340(3) 0.178(6) Uani 1 1 d DU . .
H76 H 0.0928 0.0289 0.3408 0.268 Uiso 1 1 calc R . .
H77 H 0.1046 0.0622 0.3109 0.268 Uiso 1 1 calc R . .
H78 H 0.0811 0.0845 0.3429 0.268 Uiso 1 1 calc R . .
C85 C 0.1658(6) 0.0635(5) 0.3822(3) 0.161(6) Uani 1 1 d DU . .
H79 H 0.1537 0.0316 0.3878 0.242 Uiso 1 1 calc R . .
H80 H 0.1410 0.0868 0.3915 0.242 Uiso 1 1 calc R . .
H81 H 0.2028 0.0687 0.3902 0.242 Uiso 1 1 calc R . .
C86 C 0.1844(6) 0.1151(4) 0.3343(3) 0.142(5) Uani 1 1 d DU . .
H82 H 0.1823 0.1153 0.3112 0.213 Uiso 1 1 calc R . .
H83 H 0.2221 0.1206 0.3409 0.213 Uiso 1 1 calc R . .
H84 H 0.1610 0.1402 0.3428 0.213 Uiso 1 1 calc R . .
C87 C 0.2337(3) -0.0090(3) 0.04362(12) 0.044(3) Uani 1 1 d GU . .
C88 C 0.2679(3) -0.0400(3) 0.02618(19) 0.060(3) Uani 1 1 d GU . .
H85 H 0.2902 -0.0622 0.0369 0.072 Uiso 1 1 calc R . .
C89 C 0.2687(3) -0.0377(3) -0.00731(19) 0.066(3) Uani 1 1 d GDU . .
C90 C 0.2354(4) -0.0044(3) -0.02336(12) 0.072(3) Uani 1 1 d GU . .
H86 H 0.2359 -0.0029 -0.0458 0.087 Uiso 1 1 calc R . .
C91 C 0.2012(3) 0.0265(3) -0.00593(19) 0.069(3) Uani 1 1 d GDU . .
C92 C 0.2003(3) 0.0243(3) 0.02756(18) 0.052(3) Uani 1 1 d GU . .
H87 H 0.1775 0.0450 0.0392 0.063 Uiso 1 1 calc R . .
C93 C 0.3076(6) -0.0738(5) -0.0270(3) 0.092(3) Uani 1 1 d DU . .
C94 C 0.2843(5) -0.1239(3) -0.0224(3) 0.128(4) Uani 1 1 d DU . .
H88 H 0.2487 -0.1262 -0.0329 0.192 Uiso 1 1 calc R . .
H89 H 0.2800 -0.1303 0.0002 0.192 Uiso 1 1 calc R . .
H90 H 0.3093 -0.1472 -0.0317 0.192 Uiso 1 1 calc R . .
C95 C 0.3150(6) -0.0599(5) -0.0602(2) 0.152(6) Uani 1 1 d DU . .
H91 H 0.2794 -0.0591 -0.0708 0.227 Uiso 1 1 calc R . .
H92 H 0.3387 -0.0828 -0.0708 0.227 Uiso 1 1 calc R . .
H93 H 0.3317 -0.0284 -0.0611 0.227 Uiso 1 1 calc R . .
C96 C 0.3663(4) -0.0714(5) -0.0090(3) 0.135(5) Uani 1 1 d DU . .
H94 H 0.3797 -0.0388 -0.0093 0.203 Uiso 1 1 calc R . .
H95 H 0.3924 -0.0920 -0.0199 0.203 Uiso 1 1 calc R . .
H96 H 0.3619 -0.0820 0.0129 0.203 Uiso 1 1 calc R . .
C97 C 0.1712(5) 0.0640(4) -0.0256(3) 0.082(3) Uani 1 1 d DU . .
C98 C 0.1336(5) 0.0383(4) -0.0520(3) 0.139(5) Uani 1 1 d DU . .
H97 H 0.1076 0.0171 -0.0416 0.208 Uiso 1 1 calc R . .
H98 H 0.1568 0.0200 -0.0663 0.208 Uiso 1 1 calc R . .
H99 H 0.1137 0.0623 -0.0640 0.208 Uiso 1 1 calc R . .
C99 C 0.2140(5) 0.0977(4) -0.0424(3) 0.134(4) Uani 1 1 d DU . .
H100 H 0.1946 0.1214 -0.0551 0.201 Uiso 1 1 calc R . .
H101 H 0.2377 0.0789 -0.0562 0.201 Uiso 1 1 calc R . .
H102 H 0.2362 0.1137 -0.0264 0.201 Uiso 1 1 calc R . .
C100 C 0.1316(4) 0.0938(4) -0.0063(2) 0.092(3) Uani 1 1 d DU . .
H103 H 0.1046 0.0732 0.0037 0.137 Uiso 1 1 calc R . .
H104 H 0.1130 0.1163 -0.0203 0.137 Uiso 1 1 calc R . .
H105 H 0.1517 0.1112 0.0099 0.137 Uiso 1 1 calc R . .
N10 N 0.46198(14) 0.40171(12) 0.1640(2) 0.0552(14) Uani 1 1 d GU . .
C101 C 0.4530(3) 0.4205(2) 0.1947(2) 0.085(3) Uiso 1 1 d GU . .
H106 H 0.4624 0.4025 0.2128 0.102 Uiso 1 1 calc R . .
C102 C 0.4300(3) 0.4663(3) 0.19821(18) 0.107(3) Uani 1 1 d GU . .
H107 H 0.4240 0.4789 0.2187 0.129 Uiso 1 1 calc R . .
C103 C 0.41590(19) 0.49321(13) 0.1711(2) 0.095(3) Uani 1 1 d GU . .
H108 H 0.4005 0.5238 0.1735 0.114 Uiso 1 1 calc R . .
C104 C 0.4249(3) 0.4744(2) 0.14047(19) 0.089(3) Uani 1 1 d GU . .
H109 H 0.4154 0.4924 0.1223 0.106 Uiso 1 1 calc R . .
C105 C 0.4479(3) 0.4287(2) 0.13691(19) 0.068(2) Uani 1 1 d GU . .
H110 H 0.4539 0.4161 0.1164 0.082 Uiso 1 1 calc R . .
Zn1 Zn 0.49960(3) 0.33340(2) 0.16330(5) 0.03604(18) Uani 1 1 d U . .
N11 N 0.3305(4) -0.0350(5) 0.1625(3) 0.072(2) Uani 0.472(6) 1 d PGU A 1
C106 C 0.3438(5) -0.0806(4) 0.1744(3) 0.086(4) Uani 0.472(6) 1 d PGU A 1
H111 H 0.3157 -0.1009 0.1817 0.104 Uiso 0.472(6) 1 calc PR A 1
C107 C 0.3989(6) -0.0956(4) 0.1753(4) 0.114(5) Uani 0.472(6) 1 d PGU A 1
H112 H 0.4078 -0.1261 0.1833 0.137 Uiso 0.472(6) 1 calc PR A 1
C108 C 0.4409(4) -0.0652(5) 0.1644(4) 0.128(3) Uani 0.472(6) 1 d PGU A 1
H113 H 0.4778 -0.0752 0.1650 0.154 Uiso 0.472(6) 1 calc PR A 1
C109 C 0.4276(5) -0.0196(5) 0.1525(4) 0.119(4) Uani 0.472(6) 1 d PGU A 1
H114 H 0.4557 0.0007 0.1452 0.143 Uiso 0.472(6) 1 calc PR A 1
C110 C 0.3725(6) -0.0046(4) 0.1516(3) 0.095(3) Uani 0.472(6) 1 d PGU A 1
H115 H 0.3636 0.0259 0.1436 0.113 Uiso 0.472(6) 1 calc PR A 1
Zn2 Zn 0.24576(2) -0.013585(19) 0.16291(5) 0.03622(18) Uani 1 1 d U A 1
N12 N 0.3323(4) -0.0375(4) 0.1652(4) 0.072(2) Uani 0.528(6) 1 d PGU A 2
C111 C 0.3618(6) -0.0283(4) 0.1934(4) 0.095(4) Uani 0.528(6) 1 d PGU A 2
H116 H 0.3431 -0.0175 0.2117 0.114 Uiso 0.528(6) 1 calc PR A 2
C112 C 0.4190(6) -0.0355(5) 0.1943(4) 0.122(4) Uani 0.528(6) 1 d PGU A 2
H117 H 0.4387 -0.0294 0.2132 0.146 Uiso 0.528(6) 1 calc PR A 2
C115 C 0.4469(4) -0.0518(4) 0.1670(4) 0.129(4) Uani 0.528(6) 1 d PGU A 2
H118 H 0.4852 -0.0565 0.1676 0.155 Uiso 0.528(6) 1 calc PR A 2
C113 C 0.4175(6) -0.0609(5) 0.1388(3) 0.113(4) Uani 0.528(6) 1 d PGU A 2
H119 H 0.4361 -0.0718 0.1205 0.136 Uiso 0.528(6) 1 calc PR A 2
C114 C 0.3602(6) -0.0538(4) 0.1379(3) 0.089(3) Uani 0.528(6) 1 d PGU A 2
H120 H 0.3405 -0.0599 0.1190 0.107 Uiso 0.528(6) 1 calc PR 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
C1 C2 1.391(14) . ?
C1 N1 1.402(12) . ?
C1 C20 1.475(14) . ?
C2 C3 1.381(12) . ?
C2 H1 0.9300 . ?
C3 C4 1.374(13) . ?
C3 H2 0.9300 . ?
C4 C5 1.337(13) . ?
C4 N1 1.394(12) . ?
C5 C49 1.466(7) . ?
C5 C6 1.475(14) . ?
C6 N2 1.307(12) . ?
C6 C7 1.476(12) . ?
C7 C8 1.370(13) . ?
C7 H3 0.9300 . ?
C8 C9 1.493(14) . ?
C8 H4 0.9300 . ?
C9 C10 1.270(15) . ?
C9 N2 1.343(13) . ?
C10 C11 1.398(16) . ?
C10 C21 1.555(13) . ?
C11 C12 1.494(16) . ?
C11 N3 1.505(12) . ?
C12 C13 1.310(14) . ?
C12 H5 0.9300 . ?
C13 C14 1.362(14) . ?
C13 H6 0.9300 . ?
C14 N3 1.375(14) . ?
C14 C15 1.448(14) . ?
C15 C16 1.320(13) . ?
C15 H7 0.9300 . ?
C16 N4 1.320(12) . ?
C16 C17 1.551(13) . ?
C17 C18 1.322(14) . ?
C17 H8 0.9300 . ?
C18 C19 1.427(14) . ?
C18 H9 0.9300 . ?
C19 N4 1.314(12) . ?
C19 C20 1.366(15) . ?
C20 C35 1.457(13) . ?
N1 Zn1 2.082(9) . ?
N2 Zn1 2.058(9) . ?
N3 Zn1 1.945(10) . ?
N4 Zn1 2.143(9) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H10 0.9300 . ?
C23 C24 1.3900 . ?
C23 C27 1.578(14) . ?
C24 C25 1.3900 . ?
C24 H11 0.9300 . ?
C25 C26 1.3900 . ?
C25 C31 1.513(14) . ?
C26 H12 0.9300 . ?
C27 C28 1.429(16) . ?
C27 C30 1.540(16) . ?
C27 C29 1.589(16) . ?
C28 H13 0.9600 . ?
C28 H14 0.9600 . ?
C28 H15 0.9600 . ?
C29 H16 0.9600 . ?
C29 H17 0.9600 . ?
C29 H18 0.9600 . ?
C30 H19 0.9600 . ?
C30 H20 0.9600 . ?
C30 H21 0.9600 . ?
C31 C32 1.499(15) . ?
C31 C34 1.508(15) . ?
C31 C33 1.537(16) . ?
C32 H121 0.9600 . ?
C32 H122 0.9600 . ?
C32 H123 0.9600 . ?
C33 H25 0.9600 . ?
C33 H26 0.9600 . ?
C33 H27 0.9600 . ?
C34 H28 0.9600 . ?
C34 H29 0.9600 . ?
C34 H30 0.9600 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H31 0.9300 . ?
C37 C38 1.3900 . ?
C37 C41 1.529(12) . ?
C38 C39 1.3900 . ?
C38 H32 0.9300 . ?
C39 C40 1.3900 . ?
C39 C45 1.549(12) . ?
C40 H33 0.9300 . ?
C41 C44 1.467(15) . ?
C41 C42 1.489(15) . ?
C41 C43 1.535(14) . ?
C42 H34 0.9600 . ?
C42 H35 0.9600 . ?
C42 H36 0.9600 . ?
C43 H37 0.9600 . ?
C43 H38 0.9600 . ?
C43 H39 0.9600 . ?
C44 H40 0.9600 . ?
C44 H41 0.9600 . ?
C44 H42 0.9600 . ?
C45 C48 1.423(13) . ?
C45 C47 1.508(13) . ?
C45 C46 1.611(15) . ?
C46 H43 0.9600 . ?
C46 H44 0.9600 . ?
C46 H45 0.9600 . ?
C47 H46 0.9600 . ?
C47 H47 0.9600 . ?
C47 H48 0.9600 . ?
C48 H49 0.9600 . ?
C48 H50 0.9600 . ?
C48 H51 0.9600 . ?
C49 N5 1.364(6) . ?
C49 C50 1.392(10) . ?
C50 C51 1.440(9) . ?
C50 H52 0.9300 . ?
C51 C52 1.435(10) . ?
C51 H53 0.9300 . ?
C52 N5 1.309(6) . ?
C52 C57 1.482(7) . ?
N5 H54 0.8600 . ?
C53 C72 1.360(16) . ?
C53 C54 1.390(15) . ?
C53 N6 1.427(12) . ?
C54 C55 1.365(13) . ?
C54 H55 0.9300 . ?
C55 C56 1.426(13) . ?
C55 H56 0.9300 . ?
C56 C57 1.390(13) . ?
C56 N6 1.511(13) . ?
C57 C58 1.383(14) . ?
C58 N7 1.242(13) . ?
C58 C59 1.429(13) . ?
C59 C60 1.386(13) . ?
C59 H57 0.9300 . ?
C60 C61 1.500(15) . ?
C60 H58 0.9300 . ?
C61 N7 1.361(13) . ?
C61 C62 1.425(16) . ?
C62 C63 1.451(15) . ?
C62 C87 1.484(12) . ?
C63 N8 1.282(12) . ?
C63 C64 1.396(14) . ?
C63 C66 2.035(17) . ?
C64 C65 1.268(13) . ?
C64 H59 0.9300 . ?
C65 C66 1.348(13) . ?
C65 H60 0.9300 . ?
C66 N8 1.293(12) . ?
C66 C67 1.367(12) . ?
C67 C68 1.385(13) . ?
C67 H61 0.9300 . ?
C68 N9 1.433(13) . ?
C68 C69 1.549(14) . ?
C69 C70 1.365(14) . ?
C69 H62 0.9300 . ?
C70 C71 1.513(14) . ?
C70 H63 0.9300 . ?
C71 C72 1.341(15) . ?
C71 N9 1.489(12) . ?
C72 C73 1.516(13) . ?
N6 Zn2 1.968(9) . ?
N7 Zn2 2.120(9) . ?
N8 Zn2 2.085(9) . ?
N9 Zn2 1.993(9) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H64 0.9300 . ?
C75 C76 1.3900 . ?
C75 C79 1.463(14) . ?
C76 C77 1.3900 . ?
C76 H65 0.9300 . ?
C77 C78 1.3900 . ?
C77 C83 1.570(14) . ?
C78 H66 0.9300 . ?
C79 C80 1.431(16) . ?
C79 C82 1.579(16) . ?
C79 C81 1.620(16) . ?
C80 H67 0.9600 . ?
C80 H68 0.9600 . ?
C80 H69 0.9600 . ?
C81 H70 0.9600 . ?
C81 H71 0.9600 . ?
C81 H72 0.9600 . ?
C82 H73 0.9600 . ?
C82 H74 0.9600 . ?
C82 H75 0.9600 . ?
C83 C86 1.446(15) . ?
C83 C85 1.494(14) . ?
C83 C84 1.556(16) . ?
C84 H76 0.9600 . ?
C84 H77 0.9600 . ?
C84 H78 0.9600 . ?
C85 H79 0.9600 . ?
C85 H80 0.9600 . ?
C85 H81 0.9600 . ?
C86 H82 0.9600 . ?
C86 H83 0.9600 . ?
C86 H84 0.9600 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C88 H85 0.9300 . ?
C89 C90 1.3900 . ?
C89 C93 1.595(11) . ?
C90 C91 1.3900 . ?
C90 H86 0.9300 . ?
C91 C92 1.3900 . ?
C91 C97 1.501(12) . ?
C92 H87 0.9300 . ?
C93 C95 1.438(13) . ?
C93 C94 1.508(14) . ?
C93 C96 1.595(15) . ?
C94 H88 0.9600 . ?
C94 H89 0.9600 . ?
C94 H90 0.9600 . ?
C95 H91 0.9600 . ?
C95 H92 0.9600 . ?
C95 H93 0.9600 . ?
C96 H94 0.9600 . ?
C96 H95 0.9600 . ?
C96 H96 0.9600 . ?
C97 C100 1.491(12) . ?
C97 C99 1.555(14) . ?
C97 C98 1.587(13) . ?
C98 H97 0.9600 . ?
C98 H98 0.9600 . ?
C98 H99 0.9600 . ?
C99 H100 0.9600 . ?
C99 H101 0.9600 . ?
C99 H102 0.9600 . ?
C100 H103 0.9600 . ?
C100 H104 0.9600 . ?
C100 H105 0.9600 . ?
N10 C101 1.3900 . ?
N10 C105 1.3900 . ?
N10 Zn1 2.096(3) . ?
C101 C102 1.3900 . ?
C101 H106 0.9300 . ?
C102 C103 1.3900 . ?
C102 H107 0.9300 . ?
C103 C104 1.3900 . ?
C103 H108 0.9300 . ?
C104 C105 1.3900 . ?
C104 H109 0.9300 . ?
C105 H110 0.9300 . ?
N11 C106 1.3900 . ?
N11 C110 1.3900 . ?
N11 Zn2 2.120(9) . ?
C106 C107 1.3900 . ?
C106 H111 0.9300 . ?
C107 C108 1.3900 . ?
C107 H112 0.9300 . ?
C108 C109 1.3900 . ?
C108 H113 0.9300 . ?
C109 C110 1.3900 . ?
C109 H114 0.9300 . ?
C110 H115 0.9300 . ?
N12 C111 1.3900 . ?
N12 C114 1.3900 . ?
C111 C112 1.3900 . ?
C111 H116 0.9300 . ?
C112 C115 1.3900 . ?
C112 H117 0.9300 . ?
C115 C113 1.3900 . ?
C115 H118 0.9300 . ?
C113 C114 1.3900 . ?
C113 H119 0.9300 . ?
C114 H120 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
C2 C1 N1 106.7(10) . . ?
C2 C1 C20 131.3(11) . . ?
N1 C1 C20 122.0(11) . . ?
C3 C2 C1 113.1(10) . . ?
C3 C2 H1 123.5 . . ?
C1 C2 H1 123.5 . . ?
C4 C3 C2 101.3(11) . . ?
C4 C3 H2 129.3 . . ?
C2 C3 H2 129.3 . . ?
C5 C4 C3 119.8(11) . . ?
C5 C4 N1 123.8(10) . . ?
C3 C4 N1 115.1(11) . . ?
C4 C5 C49 119.3(13) . . ?
C4 C5 C6 125.6(5) . . ?
C49 C5 C6 115.1(12) . . ?
N2 C6 C5 126.8(9) . . ?
N2 C6 C7 104.1(10) . . ?
C5 C6 C7 128.8(10) . . ?
C8 C7 C6 114.3(10) . . ?
C8 C7 H3 122.9 . . ?
C6 C7 H3 122.9 . . ?
C7 C8 C9 97.9(11) . . ?
C7 C8 H4 131.0 . . ?
C9 C8 H4 131.0 . . ?
C10 C9 N2 132.0(13) . . ?
C10 C9 C8 115.7(13) . . ?
N2 C9 C8 112.4(12) . . ?
C9 C10 C11 128.1(14) . . ?
C9 C10 C21 120.9(13) . . ?
C11 C10 C21 111.0(11) . . ?
C10 C11 C12 135.0(12) . . ?
C10 C11 N3 117.0(12) . . ?
C12 C11 N3 107.2(11) . . ?
C13 C12 C11 106.1(12) . . ?
C13 C12 H5 127.0 . . ?
C11 C12 H5 127.0 . . ?
C12 C13 C14 110.5(14) . . ?
C12 C13 H6 124.8 . . ?
C14 C13 H6 124.8 . . ?
C13 C14 N3 115.3(12) . . ?
C13 C14 C15 123.2(13) . . ?
N3 C14 C15 120.7(11) . . ?
C16 C15 C14 126.3(6) . . ?
C16 C15 H7 116.9 . . ?
C14 C15 H7 116.9 . . ?
N4 C16 C15 129.9(10) . . ?
N4 C16 C17 104.3(11) . . ?
C15 C16 C17 125.4(11) . . ?
C18 C17 C16 104.9(12) . . ?
C18 C17 H8 127.6 . . ?
C16 C17 H8 127.6 . . ?
C17 C18 C19 109.3(12) . . ?
C17 C18 H9 125.4 . . ?
C19 C18 H9 125.4 . . ?
N4 C19 C20 131.0(12) . . ?
N4 C19 C18 107.9(11) . . ?
C20 C19 C18 120.2(13) . . ?
C19 C20 C35 122.4(11) . . ?
C19 C20 C1 123.8(12) . . ?
C35 C20 C1 113.9(10) . . ?
C4 N1 C1 103.6(10) . . ?
C4 N1 Zn1 126.8(8) . . ?
C1 N1 Zn1 129.2(8) . . ?
C6 N2 C9 111.2(11) . . ?
C6 N2 Zn1 126.5(8) . . ?
C9 N2 Zn1 122.1(9) . . ?
C14 N3 C11 99.9(10) . . ?
C14 N3 Zn1 130.4(8) . . ?
C11 N3 Zn1 129.3(8) . . ?
C19 N4 C16 113.1(11) . . ?
C19 N4 Zn1 123.9(8) . . ?
C16 N4 Zn1 120.5(8) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C10 120.9(8) . . ?
C26 C21 C10 119.0(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H10 120.0 . . ?
C21 C22 H10 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C27 125.8(8) . . ?
C22 C23 C27 114.2(8) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H11 120.0 . . ?
C25 C24 H11 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C31 125.6(8) . . ?
C24 C25 C31 114.3(8) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H12 120.0 . . ?
C21 C26 H12 120.0 . . ?
C28 C27 C30 114.6(12) . . ?
C28 C27 C23 112.0(12) . . ?
C30 C27 C23 109.5(11) . . ?
C28 C27 C29 109.7(12) . . ?
C30 C27 C29 103.7(11) . . ?
C23 C27 C29 106.7(10) . . ?
C27 C28 H13 109.5 . . ?
C27 C28 H14 109.5 . . ?
H13 C28 H14 109.5 . . ?
C27 C28 H15 109.5 . . ?
H13 C28 H15 109.5 . . ?
H14 C28 H15 109.5 . . ?
C27 C29 H16 109.5 . . ?
C27 C29 H17 109.5 . . ?
H16 C29 H17 109.5 . . ?
C27 C29 H18 109.5 . . ?
H16 C29 H18 109.5 . . ?
H17 C29 H18 109.5 . . ?
C27 C30 H19 109.5 . . ?
C27 C30 H20 109.5 . . ?
H19 C30 H20 109.5 . . ?
C27 C30 H21 109.5 . . ?
H19 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
C32 C31 C34 114.8(12) . . ?
C32 C31 C25 110.8(11) . . ?
C34 C31 C25 110.8(11) . . ?
C32 C31 C33 103.7(11) . . ?
C34 C31 C33 107.6(12) . . ?
C25 C31 C33 108.8(11) . . ?
C31 C32 H121 109.5 . . ?
C31 C32 H122 109.5 . . ?
H121 C32 H122 109.5 . . ?
C31 C32 H123 109.5 . . ?
H121 C32 H123 109.5 . . ?
H122 C32 H123 109.5 . . ?
C31 C33 H25 109.5 . . ?
C31 C33 H26 109.5 . . ?
H25 C33 H26 109.5 . . ?
C31 C33 H27 109.5 . . ?
H25 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C31 C34 H28 109.5 . . ?
C31 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C31 C34 H30 109.5 . . ?
H28 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C20 120.1(8) . . ?
C40 C35 C20 119.8(8) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H31 120.0 . . ?
C37 C36 H31 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C41 117.0(7) . . ?
C36 C37 C41 122.9(7) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H32 120.0 . . ?
C39 C38 H32 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C45 118.1(7) . . ?
C38 C39 C45 121.9(7) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H33 120.0 . . ?
C35 C40 H33 120.0 . . ?
C44 C41 C42 113.2(11) . . ?
C44 C41 C37 110.0(10) . . ?
C42 C41 C37 108.6(11) . . ?
C44 C41 C43 106.7(11) . . ?
C42 C41 C43 106.3(9) . . ?
C37 C41 C43 112.0(9) . . ?
C41 C42 H34 109.5 . . ?
C41 C42 H35 109.5 . . ?
H34 C42 H35 109.5 . . ?
C41 C42 H36 109.5 . . ?
H34 C42 H36 109.5 . . ?
H35 C42 H36 109.5 . . ?
C41 C43 H37 109.5 . . ?
C41 C43 H38 109.5 . . ?
H37 C43 H38 109.5 . . ?
C41 C43 H39 109.5 . . ?
H37 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C41 C44 H40 109.5 . . ?
C41 C44 H41 109.5 . . ?
H40 C44 H41 109.5 . . ?
C41 C44 H42 109.5 . . ?
H40 C44 H42 109.5 . . ?
H41 C44 H42 109.5 . . ?
C48 C45 C47 116.9(11) . . ?
C48 C45 C39 115.4(8) . . ?
C47 C45 C39 108.8(9) . . ?
C48 C45 C46 104.9(10) . . ?
C47 C45 C46 104.4(9) . . ?
C39 C45 C46 105.0(10) . . ?
C45 C46 H43 109.5 . . ?
C45 C46 H44 109.5 . . ?
H43 C46 H44 109.5 . . ?
C45 C46 H45 109.5 . . ?
H43 C46 H45 109.5 . . ?
H44 C46 H45 109.5 . . ?
C45 C47 H46 109.5 . . ?
C45 C47 H47 109.5 . . ?
H46 C47 H47 109.5 . . ?
C45 C47 H48 109.5 . . ?
H46 C47 H48 109.5 . . ?
H47 C47 H48 109.5 . . ?
C45 C48 H49 109.5 . . ?
C45 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C45 C48 H51 109.5 . . ?
H49 C48 H51 109.5 . . ?
H50 C48 H51 109.5 . . ?
N5 C49 C50 104.1(7) . . ?
N5 C49 C5 122.2(5) . . ?
C50 C49 C5 130.3(7) . . ?
C49 C50 C51 107.2(6) . . ?
C49 C50 H52 126.4 . . ?
C51 C50 H52 126.4 . . ?
C52 C51 C50 104.6(6) . . ?
C52 C51 H53 127.7 . . ?
C50 C51 H53 127.7 . . ?
N5 C52 C51 104.1(6) . . ?
N5 C52 C57 123.4(6) . . ?
C51 C52 C57 124.3(8) . . ?
C52 N5 C49 112.1(5) . . ?
C52 N5 H54 123.9 . . ?
C49 N5 H54 123.9 . . ?
C72 C53 C54 127.7(12) . . ?
C72 C53 N6 120.4(12) . . ?
C54 C53 N6 112.0(11) . . ?
C55 C54 C53 111.7(11) . . ?
C55 C54 H55 124.2 . . ?
C53 C54 H55 124.2 . . ?
C54 C55 C56 104.8(10) . . ?
C54 C55 H56 127.6 . . ?
C56 C55 H56 127.6 . . ?
C57 C56 C55 128.0(11) . . ?
C57 C56 N6 120.2(10) . . ?
C55 C56 N6 111.7(10) . . ?
C58 C57 C56 125.0(5) . . ?
C58 C57 C52 118.8(14) . . ?
C56 C57 C52 116.1(13) . . ?
N7 C58 C57 131.5(11) . . ?
N7 C58 C59 108.1(12) . . ?
C57 C58 C59 120.2(11) . . ?
C60 C59 C58 110.7(11) . . ?
C60 C59 H57 124.6 . . ?
C58 C59 H57 124.6 . . ?
C59 C60 C61 100.4(10) . . ?
C59 C60 H58 129.8 . . ?
C61 C60 H58 129.8 . . ?
N7 C61 C62 130.0(12) . . ?
N7 C61 C60 107.5(12) . . ?
C62 C61 C60 121.9(12) . . ?
C61 C62 C63 122.1(12) . . ?
C61 C62 C87 116.7(11) . . ?
C63 C62 C87 120.9(10) . . ?
N8 C63 C64 108.9(12) . . ?
N8 C63 C62 126.1(12) . . ?
C64 C63 C62 124.9(12) . . ?
N8 C63 C66 38.0(7) . . ?
C64 C63 C66 70.9(8) . . ?
C62 C63 C66 164.1(11) . . ?
C65 C64 C63 108.7(11) . . ?
C65 C64 H59 125.7 . . ?
C63 C64 H59 125.7 . . ?
C64 C65 C66 103.6(11) . . ?
C64 C65 H60 128.2 . . ?
C66 C65 H60 128.2 . . ?
N8 C66 C65 114.1(11) . . ?
N8 C66 C67 126.2(11) . . ?
C65 C66 C67 119.3(10) . . ?
N8 C66 C63 37.6(6) . . ?
C65 C66 C63 76.7(8) . . ?
C67 C66 C63 163.7(9) . . ?
C66 C67 C68 127.5(5) . . ?
C66 C67 H61 116.3 . . ?
C68 C67 H61 116.3 . . ?
C67 C68 N9 123.3(10) . . ?
C67 C68 C69 130.4(11) . . ?
N9 C68 C69 106.3(10) . . ?
C70 C69 C68 110.1(11) . . ?
C70 C69 H62 125.0 . . ?
C68 C69 H62 125.0 . . ?
C69 C70 C71 108.0(10) . . ?
C69 C70 H63 126.0 . . ?
C71 C70 H63 126.0 . . ?
C72 C71 N9 124.7(11) . . ?
C72 C71 C70 127.7(11) . . ?
N9 C71 C70 107.5(10) . . ?
C71 C72 C53 127.2(13) . . ?
C71 C72 C73 114.3(11) . . ?
C53 C72 C73 118.4(12) . . ?
C53 N6 C56 99.6(10) . . ?
C53 N6 Zn2 131.5(8) . . ?
C56 N6 Zn2 127.5(8) . . ?
C58 N7 C61 112.8(11) . . ?
C58 N7 Zn2 124.0(9) . . ?
C61 N7 Zn2 120.8(9) . . ?
C63 N8 C66 104.4(11) . . ?
C63 N8 Zn2 128.7(9) . . ?
C66 N8 Zn2 126.7(9) . . ?
C68 N9 C71 108.0(9) . . ?
C68 N9 Zn2 126.1(7) . . ?
C71 N9 Zn2 125.9(7) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C72 123.3(7) . . ?
C78 C73 C72 116.4(7) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H64 120.0 . . ?
C75 C74 H64 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C79 121.3(8) . . ?
C74 C75 C79 118.7(8) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H65 120.0 . . ?
C75 C76 H65 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 C83 114.2(8) . . ?
C76 C77 C83 125.7(8) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H66 120.0 . . ?
C73 C78 H66 120.0 . . ?
C80 C79 C75 119.7(12) . . ?
C80 C79 C82 110.9(12) . . ?
C75 C79 C82 107.9(12) . . ?
C80 C79 C81 107.5(12) . . ?
C75 C79 C81 110.4(11) . . ?
C82 C79 C81 98.4(10) . . ?
C79 C80 H67 109.5 . . ?
C79 C80 H68 109.5 . . ?
H67 C80 H68 109.5 . . ?
C79 C80 H69 109.5 . . ?
H67 C80 H69 109.5 . . ?
H68 C80 H69 109.5 . . ?
C79 C81 H70 109.5 . . ?
C79 C81 H71 109.5 . . ?
H70 C81 H71 109.5 . . ?
C79 C81 H72 109.5 . . ?
H70 C81 H72 109.5 . . ?
H71 C81 H72 109.5 . . ?
C79 C82 H73 109.5 . . ?
C79 C82 H74 109.5 . . ?
H73 C82 H74 109.5 . . ?
C79 C82 H75 109.5 . . ?
H73 C82 H75 109.5 . . ?
H74 C82 H75 109.5 . . ?
C86 C83 C85 115.5(12) . . ?
C86 C83 C84 108.1(12) . . ?
C85 C83 C84 108.2(12) . . ?
C86 C83 C77 109.5(10) . . ?
C85 C83 C77 108.0(11) . . ?
C84 C83 C77 107.2(11) . . ?
C83 C84 H76 109.5 . . ?
C83 C84 H77 109.5 . . ?
H76 C84 H77 109.5 . . ?
C83 C84 H78 109.5 . . ?
H76 C84 H78 109.5 . . ?
H77 C84 H78 109.5 . . ?
C83 C85 H79 109.5 . . ?
C83 C85 H80 109.5 . . ?
H79 C85 H80 109.5 . . ?
C83 C85 H81 109.5 . . ?
H79 C85 H81 109.5 . . ?
H80 C85 H81 109.5 . . ?
C83 C86 H82 109.5 . . ?
C83 C86 H83 109.5 . . ?
H82 C86 H83 109.5 . . ?
C83 C86 H84 109.5 . . ?
H82 C86 H84 109.5 . . ?
H83 C86 H84 109.5 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C62 117.2(7) . . ?
C92 C87 C62 122.7(7) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H85 120.0 . . ?
C89 C88 H85 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 C93 119.5(7) . . ?
C90 C89 C93 120.5(7) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H86 120.0 . . ?
C89 C90 H86 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 C97 124.5(7) . . ?
C90 C91 C97 115.3(7) . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H87 120.0 . . ?
C87 C92 H87 120.0 . . ?
C95 C93 C94 114.4(11) . . ?
C95 C93 C89 113.2(10) . . ?
C94 C93 C89 107.1(9) . . ?
C95 C93 C96 109.1(11) . . ?
C94 C93 C96 107.9(10) . . ?
C89 C93 C96 104.5(9) . . ?
C93 C94 H88 109.5 . . ?
C93 C94 H89 109.5 . . ?
H88 C94 H89 109.5 . . ?
C93 C94 H90 109.5 . . ?
H88 C94 H90 109.5 . . ?
H89 C94 H90 109.5 . . ?
C93 C95 H91 109.5 . . ?
C93 C95 H92 109.5 . . ?
H91 C95 H92 109.5 . . ?
C93 C95 H93 109.5 . . ?
H91 C95 H93 109.5 . . ?
H92 C95 H93 109.5 . . ?
C93 C96 H94 109.5 . . ?
C93 C96 H95 109.5 . . ?
H94 C96 H95 109.5 . . ?
C93 C96 H96 109.5 . . ?
H94 C96 H96 109.5 . . ?
H95 C96 H96 109.5 . . ?
C100 C97 C91 113.5(9) . . ?
C100 C97 C99 109.2(9) . . ?
C91 C97 C99 110.0(10) . . ?
C100 C97 C98 104.7(10) . . ?
C91 C97 C98 109.7(9) . . ?
C99 C97 C98 109.6(9) . . ?
C97 C98 H97 109.5 . . ?
C97 C98 H98 109.5 . . ?
H97 C98 H98 109.5 . . ?
C97 C98 H99 109.5 . . ?
H97 C98 H99 109.5 . . ?
H98 C98 H99 109.5 . . ?
C97 C99 H100 109.5 . . ?
C97 C99 H101 109.5 . . ?
H100 C99 H101 109.5 . . ?
C97 C99 H102 109.5 . . ?
H100 C99 H102 109.5 . . ?
H101 C99 H102 109.5 . . ?
C97 C100 H103 109.5 . . ?
C97 C100 H104 109.5 . . ?
H103 C100 H104 109.5 . . ?
C97 C100 H105 109.5 . . ?
H103 C100 H105 109.5 . . ?
H104 C100 H105 109.5 . . ?
C101 N10 C105 120.0 . . ?
C101 N10 Zn1 114.7(5) . . ?
C105 N10 Zn1 125.3(5) . . ?
C102 C101 N10 120.0 . . ?
C102 C101 H106 120.0 . . ?
N10 C101 H106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H107 120.0 . . ?
C103 C102 H107 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H108 120.0 . . ?
C102 C103 H108 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H109 120.0 . . ?
C103 C104 H109 120.0 . . ?
C104 C105 N10 120.0 . . ?
C104 C105 H110 120.0 . . ?
N10 C105 H110 120.0 . . ?
N3 Zn1 N2 89.4(4) . . ?
N3 Zn1 N1 161.6(4) . . ?
N2 Zn1 N1 88.33(18) . . ?
N3 Zn1 N10 96.0(4) . . ?
N2 Zn1 N10 103.3(3) . . ?
N1 Zn1 N10 102.3(3) . . ?
N3 Zn1 N4 88.96(19) . . ?
N2 Zn1 N4 160.1(3) . . ?
N1 Zn1 N4 87.0(4) . . ?
N10 Zn1 N4 96.6(3) . . ?
C106 N11 C110 120.0 . . ?
C106 N11 Zn2 118.1(7) . . ?
C110 N11 Zn2 121.9(7) . . ?
N11 C106 C107 120.0 . . ?
N11 C106 H111 120.0 . . ?
C107 C106 H111 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H112 120.0 . . ?
C106 C107 H112 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H113 120.0 . . ?
C107 C108 H113 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H114 120.0 . . ?
C110 C109 H114 120.0 . . ?
C109 C110 N11 120.0 . . ?
C109 C110 H115 120.0 . . ?
N11 C110 H115 120.0 . . ?
N6 Zn2 N9 87.7(4) . . ?
N6 Zn2 N8 162.9(4) . . ?
N9 Zn2 N8 89.51(17) . . ?
N6 Zn2 N7 88.73(17) . . ?
N9 Zn2 N7 162.2(4) . . ?
N8 Zn2 N7 88.8(4) . . ?
N6 Zn2 N11 97.8(5) . . ?
N9 Zn2 N11 100.8(5) . . ?
N8 Zn2 N11 99.3(5) . . ?
N7 Zn2 N11 97.0(4) . . ?
C111 N12 C114 120.0 . . ?
C112 C111 N12 120.0 . . ?
C112 C111 H116 120.0 . . ?
N12 C111 H116 120.0 . . ?
C115 C112 C111 120.0 . . ?
C115 C112 H117 120.0 . . ?
C111 C112 H117 120.0 . . ?
C112 C115 C113 120.0 . . ?
C112 C115 H118 120.0 . . ?
C113 C115 H118 120.0 . . ?
C114 C113 C115 120.0 . . ?
C114 C113 H119 120.0 . . ?
C115 C113 H119 120.0 . . ?
C113 C114 N12 120.0 . . ?
C113 C114 H120 120.0 . . ?
N12 C114 H120 120.0 . . ?

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
N1 C1 C2 C3 0.4(13) . . . . ?
C20 C1 C2 C3 -178.8(11) . . . . ?
C1 C2 C3 C4 2.1(12) . . . . ?
C2 C3 C4 C5 -171.6(9) . . . . ?
C2 C3 C4 N1 -4.1(13) . . . . ?
C3 C4 C5 C49 -9.8(13) . . . . ?
N1 C4 C5 C49 -176.2(8) . . . . ?
C3 C4 C5 C6 167.4(10) . . . . ?
N1 C4 C5 C6 1.1(12) . . . . ?
C4 C5 C6 N2 6.2(11) . . . . ?
C49 C5 C6 N2 -176.4(9) . . . . ?
C4 C5 C6 C7 178.8(12) . . . . ?
C49 C5 C6 C7 -3.9(12) . . . . ?
N2 C6 C7 C8 -1.4(13) . . . . ?
C5 C6 C7 C8 -175.3(9) . . . . ?
C6 C7 C8 C9 -0.4(13) . . . . ?
C7 C8 C9 C10 -178.1(12) . . . . ?
C7 C8 C9 N2 2.1(14) . . . . ?
N2 C9 C10 C11 -7(3) . . . . ?
C8 C9 C10 C11 173.7(13) . . . . ?
N2 C9 C10 C21 175.9(12) . . . . ?
C8 C9 C10 C21 -3.8(19) . . . . ?
C9 C10 C11 C12 176.0(14) . . . . ?
C21 C10 C11 C12 -6(2) . . . . ?
C9 C10 C11 N3 8(2) . . . . ?
C21 C10 C11 N3 -174.6(9) . . . . ?
C10 C11 C12 C13 -173.5(15) . . . . ?
N3 C11 C12 C13 -4.4(14) . . . . ?
C11 C12 C13 C14 -1.7(16) . . . . ?
C12 C13 C14 N3 8.3(18) . . . . ?
C12 C13 C14 C15 177.8(11) . . . . ?
C13 C14 C15 C16 -173.1(13) . . . . ?
N3 C14 C15 C16 -4.2(12) . . . . ?
C14 C15 C16 N4 -3.8(13) . . . . ?
C14 C15 C16 C17 -174.5(12) . . . . ?
N4 C16 C17 C18 3.1(13) . . . . ?
C15 C16 C17 C18 175.8(10) . . . . ?
C16 C17 C18 C19 1.8(14) . . . . ?
C17 C18 C19 N4 -6.3(14) . . . . ?
C17 C18 C19 C20 -176.5(11) . . . . ?
N4 C19 C20 C35 -174.5(11) . . . . ?
C18 C19 C20 C35 -6.8(18) . . . . ?
N4 C19 C20 C1 7(2) . . . . ?
C18 C19 C20 C1 174.5(11) . . . . ?
C2 C1 C20 C19 -177.5(12) . . . . ?
N1 C1 C20 C19 3.4(18) . . . . ?
C2 C1 C20 C35 3.6(18) . . . . ?
N1 C1 C20 C35 -175.4(10) . . . . ?
C5 C4 N1 C1 171.4(9) . . . . ?
C3 C4 N1 C1 4.5(13) . . . . ?
C5 C4 N1 Zn1 -14.7(15) . . . . ?
C3 C4 N1 Zn1 178.3(7) . . . . ?
C2 C1 N1 C4 -2.7(12) . . . . ?
C20 C1 N1 C4 176.5(10) . . . . ?
C2 C1 N1 Zn1 -176.4(7) . . . . ?
C20 C1 N1 Zn1 2.9(16) . . . . ?
C5 C6 N2 C9 176.8(9) . . . . ?
C7 C6 N2 C9 2.8(13) . . . . ?
C5 C6 N2 Zn1 1.4(15) . . . . ?
C7 C6 N2 Zn1 -172.6(6) . . . . ?
C10 C9 N2 C6 177.0(14) . . . . ?
C8 C9 N2 C6 -3.3(15) . . . . ?
C10 C9 N2 Zn1 -7(2) . . . . ?
C8 C9 N2 Zn1 172.3(7) . . . . ?
C13 C14 N3 C11 -10.2(15) . . . . ?
C15 C14 N3 C11 -180.0(9) . . . . ?
C13 C14 N3 Zn1 163.9(9) . . . . ?
C15 C14 N3 Zn1 -5.9(18) . . . . ?
C10 C11 N3 C14 179.8(11) . . . . ?
C12 C11 N3 C14 8.4(12) . . . . ?
C10 C11 N3 Zn1 5.6(16) . . . . ?
C12 C11 N3 Zn1 -165.8(8) . . . . ?
C20 C19 N4 C16 177.6(12) . . . . ?
C18 C19 N4 C16 8.7(14) . . . . ?
C20 C19 N4 Zn1 -20.6(18) . . . . ?
C18 C19 N4 Zn1 170.5(7) . . . . ?
C15 C16 N4 C19 -179.6(10) . . . . ?
C17 C16 N4 C19 -7.3(13) . . . . ?
C15 C16 N4 Zn1 17.9(16) . . . . ?
C17 C16 N4 Zn1 -169.8(6) . . . . ?
C9 C10 C21 C22 99.4(13) . . . . ?
C11 C10 C21 C22 -78.5(12) . . . . ?
C9 C10 C21 C26 -77.6(14) . . . . ?
C11 C10 C21 C26 104.5(10) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C10 C21 C22 C23 -177.0(9) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C27 178.2(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C27 C23 C24 C25 -178.0(10) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C31 -177.8(10) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C31 C25 C26 C21 177.5(11) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C10 C21 C26 C25 177.0(9) . . . . ?
C24 C23 C27 C28 -117.6(11) . . . . ?
C22 C23 C27 C28 64.3(13) . . . . ?
C24 C23 C27 C30 10.7(15) . . . . ?
C22 C23 C27 C30 -167.4(9) . . . . ?
C24 C23 C27 C29 122.4(10) . . . . ?
C22 C23 C27 C29 -55.7(12) . . . . ?
C26 C25 C31 C32 146.4(9) . . . . ?
C24 C25 C31 C32 -36.0(14) . . . . ?
C26 C25 C31 C34 17.8(16) . . . . ?
C24 C25 C31 C34 -164.6(10) . . . . ?
C26 C25 C31 C33 -100.2(11) . . . . ?
C24 C25 C31 C33 77.4(11) . . . . ?
C19 C20 C35 C36 78.5(13) . . . . ?
C1 C20 C35 C36 -102.6(10) . . . . ?
C19 C20 C35 C40 -104.0(11) . . . . ?
C1 C20 C35 C40 74.9(11) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C20 C35 C36 C37 177.5(8) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C41 -177.0(9) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C41 C37 C38 C39 177.2(9) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C45 179.7(9) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C45 C39 C40 C35 -179.7(9) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C20 C35 C40 C39 -177.6(8) . . . . ?
C38 C37 C41 C44 159.7(9) . . . . ?
C36 C37 C41 C44 -23.2(14) . . . . ?
C38 C37 C41 C42 -75.9(11) . . . . ?
C36 C37 C41 C42 101.2(10) . . . . ?
C38 C37 C41 C43 41.1(12) . . . . ?
C36 C37 C41 C43 -141.8(8) . . . . ?
C40 C39 C45 C48 -10.0(14) . . . . ?
C38 C39 C45 C48 170.3(9) . . . . ?
C40 C39 C45 C47 123.7(9) . . . . ?
C38 C39 C45 C47 -56.0(12) . . . . ?
C40 C39 C45 C46 -124.9(8) . . . . ?
C38 C39 C45 C46 55.3(11) . . . . ?
C4 C5 C49 N5 93.8(17) . . . . ?
C6 C5 C49 N5 -83.7(16) . . . . ?
C4 C5 C49 C50 -110.7(16) . . . . ?
C6 C5 C49 C50 71.8(16) . . . . ?
N5 C49 C50 C51 -10.6(14) . . . . ?
C5 C49 C50 C51 -169.4(14) . . . . ?
C49 C50 C51 C52 -5.9(11) . . . . ?
C50 C51 C52 N5 20.8(12) . . . . ?
C50 C51 C52 C57 169.9(13) . . . . ?
C51 C52 N5 C49 -29.7(17) . . . . ?
C57 C52 N5 C49 -179.2(15) . . . . ?
C50 C49 N5 C52 26.0(18) . . . . ?
C5 C49 N5 C52 -173.0(14) . . . . ?
C72 C53 C54 C55 -174.4(11) . . . . ?
N6 C53 C54 C55 5.2(15) . . . . ?
C53 C54 C55 C56 -2.3(14) . . . . ?
C54 C55 C56 C57 -178.0(10) . . . . ?
C54 C55 C56 N6 -1.3(13) . . . . ?
C55 C56 C57 C58 169.8(13) . . . . ?
N6 C56 C57 C58 -6.7(10) . . . . ?
C55 C56 C57 C52 -12.5(14) . . . . ?
N6 C56 C57 C52 171.0(8) . . . . ?
N5 C52 C57 C58 -97.2(16) . . . . ?
C51 C52 C57 C58 119.4(14) . . . . ?
N5 C52 C57 C56 85.0(16) . . . . ?
C51 C52 C57 C56 -58.5(14) . . . . ?
C56 C57 C58 N7 9.9(14) . . . . ?
C52 C57 C58 N7 -167.7(11) . . . . ?
C56 C57 C58 C59 -175.7(12) . . . . ?
C52 C57 C58 C59 6.6(13) . . . . ?
N7 C58 C59 C60 -2.0(14) . . . . ?
C57 C58 C59 C60 -177.5(10) . . . . ?
C58 C59 C60 C61 -2.0(13) . . . . ?
C59 C60 C61 N7 5.1(13) . . . . ?
C59 C60 C61 C62 177.1(11) . . . . ?
N7 C61 C62 C63 -4(2) . . . . ?
C60 C61 C62 C63 -173.5(11) . . . . ?
N7 C61 C62 C87 169.1(12) . . . . ?
C60 C61 C62 C87 -0.9(18) . . . . ?
C61 C62 C63 N8 -5(2) . . . . ?
C87 C62 C63 N8 -177.0(11) . . . . ?
C61 C62 C63 C64 171.4(12) . . . . ?
C87 C62 C63 C64 -0.9(19) . . . . ?
C61 C62 C63 C66 -3(4) . . . . ?
C87 C62 C63 C66 -176(3) . . . . ?
N8 C63 C64 C65 0.4(16) . . . . ?
C62 C63 C64 C65 -176.3(12) . . . . ?
C66 C63 C64 C65 2.2(10) . . . . ?
C63 C64 C65 C66 -3.2(15) . . . . ?
C64 C65 C66 N8 5.3(16) . . . . ?
C64 C65 C66 C67 178.3(11) . . . . ?
C64 C65 C66 C63 2.2(10) . . . . ?
C64 C63 C66 N8 -177.2(14) . . . . ?
C62 C63 C66 N8 -2(4) . . . . ?
N8 C63 C66 C65 175.2(14) . . . . ?
C64 C63 C66 C65 -2.0(9) . . . . ?
C62 C63 C66 C65 173(4) . . . . ?
N8 C63 C66 C67 7(3) . . . . ?
C64 C63 C66 C67 -170(3) . . . . ?
C62 C63 C66 C67 5(6) . . . . ?
N8 C66 C67 C68 0.8(14) . . . . ?
C65 C66 C67 C68 -171.2(12) . . . . ?
C63 C66 C67 C68 -5(3) . . . . ?
C66 C67 C68 N9 -3.8(11) . . . . ?
C66 C67 C68 C69 176.2(13) . . . . ?
C67 C68 C69 C70 -178.5(11) . . . . ?
N9 C68 C69 C70 1.5(13) . . . . ?
C68 C69 C70 C71 0.6(13) . . . . ?
C69 C70 C71 C72 179.4(12) . . . . ?
C69 C70 C71 N9 -2.3(13) . . . . ?
N9 C71 C72 C53 6(2) . . . . ?
C70 C71 C72 C53 -176.1(12) . . . . ?
N9 C71 C72 C73 -171.9(9) . . . . ?
C70 C71 C72 C73 6.0(18) . . . . ?
C54 C53 C72 C71 -177.7(12) . . . . ?
N6 C53 C72 C71 2.7(19) . . . . ?
C54 C53 C72 C73 0.1(19) . . . . ?
N6 C53 C72 C73 -179.5(9) . . . . ?
C72 C53 N6 C56 174.3(11) . . . . ?
C54 C53 N6 C56 -5.4(12) . . . . ?
C72 C53 N6 Zn2 -18.7(16) . . . . ?
C54 C53 N6 Zn2 161.6(8) . . . . ?
C57 C56 N6 C53 -178.9(9) . . . . ?
C55 C56 N6 C53 4.0(12) . . . . ?
C57 C56 N6 Zn2 13.4(14) . . . . ?
C55 C56 N6 Zn2 -163.7(7) . . . . ?
C57 C58 N7 C61 -179.5(12) . . . . ?
C59 C58 N7 C61 5.6(14) . . . . ?
C57 C58 N7 Zn2 -16.8(19) . . . . ?
C59 C58 N7 Zn2 168.3(7) . . . . ?
C62 C61 N7 C58 -178.1(13) . . . . ?
C60 C61 N7 C58 -7.0(15) . . . . ?
C62 C61 N7 Zn2 18.6(18) . . . . ?
C60 C61 N7 Zn2 -170.3(7) . . . . ?
C64 C63 N8 C66 2.8(14) . . . . ?
C62 C63 N8 C66 179.4(12) . . . . ?
C64 C63 N8 Zn2 178.2(8) . . . . ?
C62 C63 N8 Zn2 -5.2(18) . . . . ?
C66 C63 N8 Zn2 175.4(16) . . . . ?
C65 C66 N8 C63 -5.1(15) . . . . ?
C67 C66 N8 C63 -177.5(11) . . . . ?
C65 C66 N8 Zn2 179.4(8) . . . . ?
C67 C66 N8 Zn2 7.0(19) . . . . ?
C63 C66 N8 Zn2 -175.5(15) . . . . ?
C67 C68 N9 C71 177.1(9) . . . . ?
C69 C68 N9 C71 -2.9(11) . . . . ?
C67 C68 N9 Zn2 -1.6(15) . . . . ?
C69 C68 N9 Zn2 178.4(6) . . . . ?
C72 C71 N9 C68 -178.4(11) . . . . ?
C70 C71 N9 C68 3.2(12) . . . . ?
C72 C71 N9 Zn2 0.3(16) . . . . ?
C70 C71 N9 Zn2 -178.0(7) . . . . ?
C71 C72 C73 C74 66.2(13) . . . . ?
C53 C72 C73 C74 -111.8(11) . . . . ?
C71 C72 C73 C78 -119.4(10) . . . . ?
C53 C72 C73 C78 62.5(13) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C72 C73 C74 C75 174.1(9) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C79 179.7(10) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C79 C75 C76 C77 -179.7(11) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C83 -177.9(11) . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C83 C77 C78 C73 178.1(10) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C72 C73 C78 C77 -174.5(9) . . . . ?
C76 C75 C79 C80 -162.3(11) . . . . ?
C74 C75 C79 C80 18.0(18) . . . . ?
C76 C75 C79 C82 69.7(13) . . . . ?
C74 C75 C79 C82 -110.0(10) . . . . ?
C76 C75 C79 C81 -36.8(14) . . . . ?
C74 C75 C79 C81 143.5(9) . . . . ?
C78 C77 C83 C86 -61.5(13) . . . . ?
C76 C77 C83 C86 116.5(11) . . . . ?
C78 C77 C83 C85 172.0(9) . . . . ?
C76 C77 C83 C85 -10.1(15) . . . . ?
C78 C77 C83 C84 55.6(12) . . . . ?
C76 C77 C83 C84 -126.4(9) . . . . ?
C61 C62 C87 C88 119.0(10) . . . . ?
C63 C62 C87 C88 -68.3(12) . . . . ?
C61 C62 C87 C92 -58.2(13) . . . . ?
C63 C62 C87 C92 114.5(11) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C62 C87 C88 C89 -177.3(8) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 C93 -179.3(9) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C93 C89 C90 C91 179.3(9) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 C97 174.4(9) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C97 C91 C92 C87 -173.8(10) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C62 C87 C92 C91 177.1(9) . . . . ?
C88 C89 C93 C95 -165.4(9) . . . . ?
C90 C89 C93 C95 15.3(14) . . . . ?
C88 C89 C93 C94 67.5(12) . . . . ?
C90 C89 C93 C94 -111.8(10) . . . . ?
C88 C89 C93 C96 -46.9(11) . . . . ?
C90 C89 C93 C96 133.9(8) . . . . ?
C92 C91 C97 C100 -10.5(14) . . . . ?
C90 C91 C97 C100 175.4(8) . . . . ?
C92 C91 C97 C99 112.1(9) . . . . ?
C90 C91 C97 C99 -62.0(10) . . . . ?
C92 C91 C97 C98 -127.3(8) . . . . ?
C90 C91 C97 C98 58.6(11) . . . . ?
C105 N10 C101 C102 0.0 . . . . ?
Zn1 N10 C101 C102 177.9(2) . . . . ?
N10 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 N10 0.0 . . . . ?
C101 N10 C105 C104 0.0 . . . . ?
Zn1 N10 C105 C104 -177.7(3) . . . . ?
C14 N3 Zn1 N2 174.4(11) . . . . ?
C11 N3 Zn1 N2 -13.1(10) . . . . ?
C14 N3 Zn1 N1 91.6(16) . . . . ?
C11 N3 Zn1 N1 -96.0(15) . . . . ?
C14 N3 Zn1 N10 -82.3(11) . . . . ?
C11 N3 Zn1 N10 90.2(9) . . . . ?
C14 N3 Zn1 N4 14.2(10) . . . . ?
C11 N3 Zn1 N4 -173.3(11) . . . . ?
C6 N2 Zn1 N3 -171.4(9) . . . . ?
C9 N2 Zn1 N3 13.6(9) . . . . ?
C6 N2 Zn1 N1 -9.7(7) . . . . ?
C9 N2 Zn1 N1 175.4(11) . . . . ?
C6 N2 Zn1 N10 92.5(9) . . . . ?
C9 N2 Zn1 N10 -82.4(10) . . . . ?
C6 N2 Zn1 N4 -86.2(14) . . . . ?
C9 N2 Zn1 N4 98.9(13) . . . . ?
C4 N1 Zn1 N3 99.2(15) . . . . ?
C1 N1 Zn1 N3 -88.6(15) . . . . ?
C4 N1 Zn1 N2 16.2(7) . . . . ?
C1 N1 Zn1 N2 -171.5(11) . . . . ?
C4 N1 Zn1 N10 -87.0(9) . . . . ?
C1 N1 Zn1 N10 85.2(9) . . . . ?
C4 N1 Zn1 N4 176.8(9) . . . . ?
C1 N1 Zn1 N4 -10.9(9) . . . . ?
C101 N10 Zn1 N3 -44.5(4) . . . . ?
C105 N10 Zn1 N3 133.3(5) . . . . ?
C101 N10 Zn1 N2 46.3(4) . . . . ?
C105 N10 Zn1 N2 -135.9(5) . . . . ?
C101 N10 Zn1 N1 137.4(4) . . . . ?
C105 N10 Zn1 N1 -44.8(5) . . . . ?
C101 N10 Zn1 N4 -134.2(4) . . . . ?
C105 N10 Zn1 N4 43.6(5) . . . . ?
C19 N4 Zn1 N3 -179.5(11) . . . . ?
C16 N4 Zn1 N3 -18.9(7) . . . . ?
C19 N4 Zn1 N2 95.2(14) . . . . ?
C16 N4 Zn1 N2 -104.2(13) . . . . ?
C19 N4 Zn1 N1 18.5(9) . . . . ?
C16 N4 Zn1 N1 179.0(9) . . . . ?
C19 N4 Zn1 N10 -83.5(9) . . . . ?
C16 N4 Zn1 N10 77.0(9) . . . . ?
C110 N11 C106 C107 0.0 . . . . ?
Zn2 N11 C106 C107 -178.4(10) . . . . ?
N11 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 N11 0.0 . . . . ?
C106 N11 C110 C109 0.0 . . . . ?
Zn2 N11 C110 C109 178.4(11) . . . . ?
C53 N6 Zn2 N9 18.9(10) . . . . ?
C56 N6 Zn2 N9 -177.4(9) . . . . ?
C53 N6 Zn2 N8 99.6(15) . . . . ?
C56 N6 Zn2 N8 -96.7(15) . . . . ?
C53 N6 Zn2 N7 -178.5(11) . . . . ?
C56 N6 Zn2 N7 -14.9(7) . . . . ?
C53 N6 Zn2 N11 -81.6(10) . . . . ?
C56 N6 Zn2 N11 82.0(9) . . . . ?
C68 N9 Zn2 N6 169.2(9) . . . . ?
C71 N9 Zn2 N6 -9.3(8) . . . . ?
C68 N9 Zn2 N8 6.0(7) . . . . ?
C71 N9 Zn2 N8 -172.5(10) . . . . ?
C68 N9 Zn2 N7 90.7(15) . . . . ?
C71 N9 Zn2 N7 -87.8(14) . . . . ?
C68 N9 Zn2 N11 -93.3(10) . . . . ?
C71 N9 Zn2 N11 88.2(9) . . . . ?
C63 N8 Zn2 N6 96.3(16) . . . . ?
C66 N8 Zn2 N6 -89.2(17) . . . . ?
C63 N8 Zn2 N9 176.8(12) . . . . ?
C66 N8 Zn2 N9 -8.8(9) . . . . ?
C63 N8 Zn2 N7 14.5(11) . . . . ?
C66 N8 Zn2 N7 -171.0(11) . . . . ?
C63 N8 Zn2 N11 -82.4(11) . . . . ?
C66 N8 Zn2 N11 92.1(11) . . . . ?
C58 N7 Zn2 N6 16.1(9) . . . . ?
C61 N7 Zn2 N6 177.5(10) . . . . ?
C58 N7 Zn2 N9 94.5(15) . . . . ?
C61 N7 Zn2 N9 -104.2(14) . . . . ?
C58 N7 Zn2 N8 179.2(10) . . . . ?
C61 N7 Zn2 N8 -19.4(9) . . . . ?
C58 N7 Zn2 N11 -81.6(11) . . . . ?
C61 N7 Zn2 N11 79.8(9) . . . . ?
C106 N11 Zn2 N6 110.2(7) . . . . ?
C110 N11 Zn2 N6 -68.2(8) . . . . ?
C106 N11 Zn2 N9 21.1(7) . . . . ?
C110 N11 Zn2 N9 -157.3(7) . . . . ?
C106 N11 Zn2 N8 -70.1(7) . . . . ?
C110 N11 Zn2 N8 111.5(8) . . . . ?
C106 N11 Zn2 N7 -160.1(7) . . . . ?
C110 N11 Zn2 N7 21.5(8) . . . . ?
C114 N12 C111 C112 0.0 . . . . ?
N12 C111 C112 C115 0.0 . . . . ?
C111 C112 C115 C113 0.0 . . . . ?
C112 C115 C113 C114 0.0 . . . . ?
C115 C113 C114 N12 0.0 . . . . ?
C111 N12 C114 C113 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.076
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.486 -0.003 -0.007 10894 4206 ' '
2 0.000 0.000 0.051 109 12 ' '
3 0.000 0.000 0.273 69 9 ' '
4 0.000 0.000 0.551 109 12 ' '
5 0.000 0.000 0.773 69 9 ' '
6 0.500 0.500 0.051 109 12 ' '
7 0.500 0.500 0.273 69 9 ' '
8 0.500 0.500 0.551 109 12 ' '
9 0.500 0.500 0.773 69 9 ' '
_platon_squeeze_details          
;
;
