# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1983776'
loop_
_audit_author_name
_audit_author_address
'M. Fatima C. Guedes da Silva'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H84 N12 O26 Zn2'
_chemical_formula_weight         1520.13

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0336(6)
_cell_length_b                   16.5823(15)
_cell_length_c                   18.4251(15)
_cell_angle_alpha                81.687(3)
_cell_angle_beta                 89.129(2)
_cell_angle_gamma                85.846(3)
_cell_volume                     2120.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9130
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30461
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7766
_reflns_number_gt                6642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+14.2005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7766
_refine_ls_number_parameters     495
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2149
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.056
_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_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
Zn01 Zn 0.51918(8) -0.08658(3) 0.13354(3) 0.01813(18) Uani 1 1 d . . . . .
O5 O 0.4670(6) 0.1655(2) 0.77605(19) 0.0292(9) Uani 1 1 d . . . . .
O1 O 0.4940(6) 0.0129(2) 0.18033(19) 0.0276(8) Uani 1 1 d . . . . .
O2 O 0.4877(5) 0.0810(2) 0.06656(18) 0.0223(8) Uani 1 1 d . . . . .
O4 O 0.1753(6) 0.5571(2) 0.5217(2) 0.0276(8) Uani 1 1 d . . . . .
O9 O 0.5238(5) 0.3250(2) 0.4016(2) 0.0303(9) Uani 1 1 d . . . . .
O3 O 0.1969(6) 0.4590(2) 0.16614(19) 0.0304(9) Uani 1 1 d . . . . .
O6 O 0.3795(6) 0.2718(2) 0.83407(19) 0.0293(9) Uani 1 1 d . . . . .
O12 O 0.2860(6) -0.0958(3) 0.0741(2) 0.0381(10) Uani 1 1 d D . . . .
O13 O 0.7495(7) -0.0881(3) 0.0681(2) 0.0406(10) Uani 1 1 d D . . . .
N2 N 0.2476(6) 0.4831(2) 0.3520(2) 0.0172(8) Uani 1 1 d . . . . .
N3 N 0.3115(6) 0.4343(2) 0.4957(2) 0.0193(9) Uani 1 1 d . . . . .
O7 O 0.6500(6) 0.4065(2) 0.0215(2) 0.0354(9) Uani 1 1 d . . . . .
O8 O 0.9970(7) 0.0464(3) 0.0896(3) 0.0476(12) Uani 1 1 d . . . . .
N1 N 0.3468(6) 0.3733(2) 0.2600(2) 0.0203(9) Uani 1 1 d . . . . .
N4 N 0.9444(7) 0.1657(3) 0.1369(3) 0.0331(11) Uani 1 1 d . . . . .
N5 N 0.7602(7) 0.5181(3) 0.0599(3) 0.0284(10) Uani 1 1 d . . . . .
C9 C 0.2267(7) 0.5081(3) 0.2800(3) 0.0198(10) Uani 1 1 d . . . . .
C18 C 0.3852(7) 0.2922(3) 0.7041(3) 0.0191(10) Uani 1 1 d . . . . .
C2 C 0.4483(7) 0.1566(3) 0.1665(3) 0.0178(10) Uani 1 1 d . . . . .
C5 C 0.3822(7) 0.3020(3) 0.2266(3) 0.0191(10) Uani 1 1 d . . . . .
C15 C 0.3334(7) 0.3899(3) 0.5669(3) 0.0176(10) Uani 1 1 d . . . . .
C8 C 0.2558(7) 0.4445(3) 0.2297(3) 0.0196(10) Uani 1 1 d . . . . .
C13 C 0.2147(7) 0.5391(3) 0.3971(3) 0.0185(10) Uani 1 1 d . . . . .
C1 C 0.4785(7) 0.0793(3) 0.1345(3) 0.0186(10) Uani 1 1 d . . . . .
C7 C 0.4284(7) 0.2316(3) 0.1221(3) 0.0198(10) Uani 1 1 d . . . . .
H7 H 0.4374 0.2332 0.0715 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1764(8) 0.5884(3) 0.2507(3) 0.0253(11) Uani 1 1 d . . . . .
H10 H 0.1635 0.6034 0.2003 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3455(7) 0.3755(3) 0.6984(3) 0.0205(10) Uani 1 1 d . . . . .
H17 H 0.3356 0.3995 0.7411 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3960(7) 0.3034(3) 0.1504(3) 0.0220(10) Uani 1 1 d . . . . .
H6 H 0.3832 0.3529 0.1193 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2309(7) 0.5116(3) 0.4783(3) 0.0180(10) Uani 1 1 d . . . . .
C20 C 0.3739(8) 0.3053(3) 0.5718(3) 0.0231(11) Uani 1 1 d . . . . .
H20 H 0.3821 0.2811 0.5292 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4411(7) 0.1558(3) 0.2431(3) 0.0208(10) Uani 1 1 d . . . . .
H3 H 0.4598 0.1064 0.2741 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1627(7) 0.6205(3) 0.3720(3) 0.0235(11) Uani 1 1 d . . . . .
H12 H 0.1394 0.6579 0.4048 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4069(8) 0.2271(3) 0.2726(3) 0.0220(10) Uani 1 1 d . . . . .
H4 H 0.4000 0.2255 0.3232 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4016(8) 0.2579(3) 0.6387(3) 0.0248(11) Uani 1 1 d . . . . .
H19 H 0.4317 0.2020 0.6409 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4119(8) 0.2408(3) 0.7772(3) 0.0242(11) Uani 1 1 d . . . . .
C11 C 0.1461(8) 0.6450(3) 0.2971(3) 0.0265(11) Uani 1 1 d . . . . .
H11 H 0.1146 0.6995 0.2786 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3198(7) 0.4249(3) 0.6309(3) 0.0229(11) Uani 1 1 d . . . . .
H16 H 0.2937 0.4810 0.6288 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7226(8) 0.4727(3) 0.0085(3) 0.0269(11) Uani 1 1 d . . . . .
H25 H 0.7528 0.4920 -0.0400 0.032 Uiso 1 1 calc R U . . .
N6 N 0.8399(9) 0.2989(5) 0.3886(4) 0.068(2) Uani 1 1 d . . . . .
C28 C 0.6798(9) 0.2994(5) 0.4199(4) 0.0475(18) Uani 1 1 d . . . . .
H28 H 0.6852 0.2739 0.4683 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7094(10) 0.4927(5) 0.1364(3) 0.0463(17) Uani 1 1 d . . . . .
H26A H 0.8148 0.4987 0.1672 0.069 Uiso 1 1 calc R U . . .
H26B H 0.6794 0.4365 0.1429 0.069 Uiso 1 1 calc R U . . .
H26C H 0.6005 0.5261 0.1493 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8323(10) 0.5986(4) 0.0401(4) 0.0450(16) Uani 1 1 d . . . . .
H27A H 0.9519 0.6002 0.0641 0.067 Uiso 1 1 calc R U . . .
H27B H 0.7423 0.6393 0.0553 0.067 Uiso 1 1 calc R U . . .
H27C H 0.8501 0.6093 -0.0121 0.067 Uiso 1 1 calc R U . . .
C29 C 1.0229(11) 0.2727(7) 0.4185(6) 0.080(3) Uani 1 1 d . . . . .
H29A H 1.0824 0.2320 0.3917 0.121 Uiso 1 1 calc R U . . .
H29B H 1.0097 0.2499 0.4691 0.121 Uiso 1 1 calc R U . . .
H29C H 1.1002 0.3186 0.4148 0.121 Uiso 1 1 calc R U . . .
C24 C 0.9276(17) 0.2181(8) 0.0702(7) 0.107(4) Uani 1 1 d . U . . .
H24A H 1.0407 0.2109 0.0413 0.160 Uiso 1 1 calc R U . . .
H24B H 0.9116 0.2737 0.0795 0.160 Uiso 1 1 calc R U . . .
H24C H 0.8190 0.2056 0.0440 0.160 Uiso 1 1 calc R U . . .
C22 C 0.9788(14) 0.0835(7) 0.1346(8) 0.087(3) Uani 1 1 d . U . . .
H22 H 0.9889 0.0525 0.1808 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8471(14) 0.3547(7) 0.3138(6) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.9310 0.3290 0.2811 0.120 Uiso 1 1 calc R U . . .
H30B H 0.8934 0.4061 0.3208 0.120 Uiso 1 1 calc R U . . .
H30C H 0.7215 0.3637 0.2932 0.120 Uiso 1 1 calc R U . . .
C23 C 0.9316(15) 0.1889(9) 0.2036(6) 0.104(4) Uani 1 1 d . U . . .
H23A H 0.8113 0.2189 0.2084 0.156 Uiso 1 1 calc R U . . .
H23B H 1.0332 0.2230 0.2097 0.156 Uiso 1 1 calc R U . . .
H23C H 0.9413 0.1415 0.2404 0.156 Uiso 1 1 calc R U . . .
O10 O 0.6829(6) 0.3019(3) 0.9197(3) 0.0463(12) Uani 1 1 d D . . . .
O11 O 1.0005(6) 0.2316(3) 0.8688(3) 0.0409(11) Uani 1 1 d D . . . .
H12A H 0.187(8) -0.057(4) 0.077(4) 0.061 Uiso 1 1 d D U . . .
H12B H 0.326(10) -0.082(4) 0.0264(18) 0.061 Uiso 1 1 d D U . . .
H1N H 0.398(8) 0.364(4) 0.309(3) 0.025(15) Uiso 1 1 d . . . . .
H3N H 0.353(8) 0.408(4) 0.461(3) 0.024(15) Uiso 1 1 d . . . . .
H11B H 1.098(8) 0.264(4) 0.863(5) 0.06(2) Uiso 1 1 d D . . . .
H11A H 0.899(7) 0.263(4) 0.882(4) 0.06(2) Uiso 1 1 d D . . . .
H10B H 0.564(5) 0.294(5) 0.906(5) 0.07(3) Uiso 1 1 d D . . . .
H10A H 0.674(15) 0.344(4) 0.945(5) 0.09(3) Uiso 1 1 d D . . . .
H13A H 0.715(9) -0.086(4) 0.0204(15) 0.028(16) Uiso 1 1 d D . . . .
H13B H 0.877(4) -0.096(15) 0.070(6) 0.31(13) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O5 1.963(3) 2_656 ?
Zn01 O1 1.964(3) . ?
Zn01 O13 2.005(5) . ?
Zn01 O12 2.014(4) . ?
O5 C21 1.283(6) . ?
O5 Zn01 1.963(3) 2_656 ?
O1 C1 1.286(6) . ?
O2 C1 1.249(6) . ?
O4 C14 1.218(6) . ?
O9 C28 1.183(7) . ?
O3 C8 1.233(6) . ?
O6 C21 1.244(6) . ?
O12 H12A 0.92(2) . ?
O12 H12B 0.92(2) . ?
O13 H13A 0.91(2) . ?
O13 H13B 0.90(2) . ?
N2 C13 1.339(6) . ?
N2 C9 1.339(6) . ?
N3 C14 1.360(6) . ?
N3 C15 1.415(6) . ?
N3 H3N 0.86(6) . ?
O7 C25 1.235(7) . ?
O8 C22 1.101(12) . ?
N1 C8 1.352(6) . ?
N1 C5 1.415(6) . ?
N1 H1N 0.96(6) . ?
N4 C23 1.339(11) . ?
N4 C22 1.374(13) . ?
N4 C24 1.401(12) . ?
N5 C25 1.332(7) . ?
N5 C27 1.457(8) . ?
N5 C26 1.459(8) . ?
C9 C10 1.386(7) . ?
C9 C8 1.503(7) . ?
C18 C17 1.379(7) . ?
C18 C19 1.404(7) . ?
C18 C21 1.491(7) . ?
C2 C7 1.386(7) . ?
C2 C3 1.410(7) . ?
C2 C1 1.487(7) . ?
C5 C4 1.399(7) . ?
C5 C6 1.402(7) . ?
C15 C16 1.387(7) . ?
C15 C20 1.401(7) . ?
C13 C12 1.387(7) . ?
C13 C14 1.503(7) . ?
C7 C6 1.372(7) . ?
C7 H7 0.9300 . ?
C10 C11 1.361(8) . ?
C10 H10 0.9300 . ?
C17 C16 1.394(7) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C20 C19 1.373(7) . ?
C20 H20 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C12 C11 1.387(7) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
N6 C28 1.258(10) . ?
N6 C29 1.421(10) . ?
N6 C30 1.546(13) . ?
C28 H28 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O10 H10B 0.90(2) . ?
O10 H10A 0.90(2) . ?
O11 H11B 0.90(2) . ?
O11 H11A 0.90(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
O5 Zn01 O1 97.17(15) 2_656 . ?
O5 Zn01 O13 115.75(17) 2_656 . ?
O1 Zn01 O13 111.43(18) . . ?
O5 Zn01 O12 112.33(17) 2_656 . ?
O1 Zn01 O12 110.74(17) . . ?
O13 Zn01 O12 108.98(18) . . ?
C21 O5 Zn01 121.2(3) . 2_656 ?
C1 O1 Zn01 113.7(3) . . ?
Zn01 O12 H12A 117(5) . . ?
Zn01 O12 H12B 104(5) . . ?
H12A O12 H12B 101(4) . . ?
Zn01 O13 H13A 111(4) . . ?
Zn01 O13 H13B 141(7) . . ?
H13A O13 H13B 107(5) . . ?
C13 N2 C9 117.5(4) . . ?
C14 N3 C15 126.4(4) . . ?
C14 N3 H3N 119(4) . . ?
C15 N3 H3N 114(4) . . ?
C8 N1 C5 126.7(4) . . ?
C8 N1 H1N 124(3) . . ?
C5 N1 H1N 109(3) . . ?
C23 N4 C22 116.6(9) . . ?
C23 N4 C24 125.4(10) . . ?
C22 N4 C24 117.9(9) . . ?
C25 N5 C27 120.9(5) . . ?
C25 N5 C26 120.7(5) . . ?
C27 N5 C26 118.1(5) . . ?
N2 C9 C10 123.2(5) . . ?
N2 C9 C8 117.4(4) . . ?
C10 C9 C8 119.5(4) . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C21 120.9(4) . . ?
C19 C18 C21 121.5(5) . . ?
C7 C2 C3 117.9(4) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 N1 117.7(4) . . ?
C6 C5 N1 123.1(4) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 N3 124.2(4) . . ?
C20 C15 N3 116.8(4) . . ?
O3 C8 N1 124.9(5) . . ?
O3 C8 C9 120.1(4) . . ?
N1 C8 C9 115.0(4) . . ?
N2 C13 C12 122.7(4) . . ?
N2 C13 C14 118.2(4) . . ?
C12 C13 C14 119.0(4) . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 C2 116.3(4) . . ?
C6 C7 C2 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O4 C14 N3 126.0(5) . . ?
O4 C14 C13 120.6(4) . . ?
N3 C14 C13 113.4(4) . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O6 C21 O5 124.3(5) . . ?
O6 C21 C18 119.8(5) . . ?
O5 C21 C18 115.8(4) . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
O7 C25 N5 123.7(5) . . ?
O7 C25 H25 118.2 . . ?
N5 C25 H25 118.2 . . ?
C28 N6 C29 129.3(9) . . ?
C28 N6 C30 115.0(7) . . ?
C29 N6 C30 113.5(8) . . ?
O9 C28 N6 134.3(8) . . ?
O9 C28 H28 112.9 . . ?
N6 C28 H28 112.9 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C22 N4 133.7(12) . . ?
O8 C22 H22 113.2 . . ?
N4 C22 H22 113.2 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10B O10 H10A 107(8) . . ?
H11B O11 H11A 105(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O3 0.93 2.37 2.895(6) 115.3 .
C20 H20 O9 0.93 2.57 3.272(6) 132.8 .
C4 H4 O9 0.93 2.55 3.214(6) 128.7 .
C16 H16 O4 0.93 2.31 2.889(6) 119.7 .
C25 H25 O3 0.93 2.38 3.307(7) 175.3 2_665
O12 H12B O2 0.92(2) 2.14(3) 3.009(6) 157(6) 2_655
O12 H12A O8 0.92(2) 2.14(3) 3.044(6) 169(7) 1_455
N1 H1N O9 0.96(6) 1.94(6) 2.888(6) 169(5) .
N3 H3N O9 0.86(6) 2.17(6) 2.993(6) 161(5) .
O11 H11B O6 0.90(2) 2.06(5) 2.835(6) 145(7) 1_655
O11 H11A O10 0.90(2) 1.78(3) 2.666(6) 166(8) .
O10 H10B O6 0.90(2) 1.96(5) 2.789(6) 152(8) .
O10 H10A O7 0.90(2) 1.86(4) 2.730(6) 162(10) 1_556
O13 H13A O2 0.91(2) 2.15(3) 2.995(6) 154(5) 2_655
O13 H13B O11 0.90(2) 2.5(2) 2.960(6) 115(17) 2_756

_refine_diff_density_max         2.363
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.124

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1983777'
loop_
_audit_author_name
_audit_author_address
'M. Fatima C. Guedes da Silva'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H126 N20 O42 Zn5'
_chemical_formula_weight         2703.13

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6267(16)
_cell_length_b                   15.6542(15)
_cell_length_c                   19.1920(17)
_cell_angle_alpha                111.050(3)
_cell_angle_beta                 99.873(3)
_cell_angle_gamma                106.170(4)
_cell_volume                     4010.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9726
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23444
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.845
_reflns_number_total             12255
_reflns_number_gt                9355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12255
_refine_ls_number_parameters     790
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2751
_refine_ls_wR_factor_gt          0.2612
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_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_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 1.0000 1.0000 0.5000 0.0166(3) Uani 1 2 d S . P . .
Zn2 Zn 0.12618(4) 0.22175(4) 0.59031(3) 0.0184(2) Uani 1 1 d . . . . .
Zn3 Zn 0.82072(4) 0.89775(4) 0.31665(3) 0.0188(2) Uani 1 1 d . . . . .
O13 O 0.8695(3) 0.9156(3) 0.4222(2) 0.0185(8) Uani 1 1 d . . . . .
O2 O 0.0476(3) 0.0304(3) 0.4134(2) 0.0253(9) Uani 1 1 d . . . . .
O14 O 0.9734(3) 1.1372(3) 0.5326(2) 0.0232(9) Uani 1 1 d . . . . .
O12 O 1.1098(3) 1.1550(3) -0.2469(2) 0.0231(9) Uani 1 1 d . . . . .
O1 O 0.1400(3) 0.1917(3) 0.4804(2) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.7011(3) 0.7816(3) 0.2715(2) 0.0294(10) Uani 1 1 d . . . . .
O5 O 0.7331(3) 0.7091(3) 0.3498(2) 0.0276(9) Uani 1 1 d . . . . .
O7 O 0.7956(3) 0.9954(3) 0.2857(2) 0.0304(10) Uani 1 1 d . . . . .
O11 O 1.0872(3) 1.2490(3) -0.3077(2) 0.0274(10) Uani 1 1 d . . . . .
O15 O 0.1156(3) 0.3547(3) 0.6021(2) 0.0327(10) Uani 1 1 d . . . . .
O4 O 0.3835(3) 0.3335(3) -0.0241(2) 0.0341(11) Uani 1 1 d . . . . .
O9 O 0.7982(4) 1.4593(3) 0.2653(3) 0.0391(12) Uani 1 1 d . . . . .
O18 O 0.8522(4) 0.1737(4) 0.6112(3) 0.0482(13) Uani 1 1 d . . . . .
O3 O 0.1106(4) -0.0417(3) 0.0491(3) 0.0431(12) Uani 1 1 d . . . . .
N2 N 0.2482(3) 0.1732(4) 0.0407(3) 0.0246(11) Uani 1 1 d . . . . .
N6 N 0.8907(4) 1.3786(4) -0.0424(3) 0.0294(12) Uani 1 1 d . . . . .
H6N H 0.8847 1.3529 -0.0099 0.035 Uiso 1 1 calc R U . . .
N5 N 0.8241(4) 1.4343(4) 0.0811(3) 0.0247(11) Uani 1 1 d . . . . .
N3 N 0.3743(4) 0.3558(4) 0.0982(3) 0.0301(12) Uani 1 1 d . . . . .
H3N H 0.3422 0.3301 0.1228 0.036 Uiso 1 1 calc R U . . .
N4 N 0.8097(4) 1.3310(4) 0.1707(3) 0.0275(12) Uani 1 1 d . . . . .
H4N H 0.8130 1.3085 0.1237 0.033 Uiso 1 1 calc R U . . .
O8 O 0.8822(4) 1.1287(4) 0.3980(3) 0.0459(13) Uani 1 1 d . . . . .
C1 C 0.1039(4) 0.1100(4) 0.4194(3) 0.0240(13) Uani 1 1 d . . . . .
N1 N 0.1956(4) 0.1141(4) 0.1460(3) 0.0316(12) Uani 1 1 d . . . . .
H1N H 0.2363 0.1696 0.1547 0.038 Uiso 1 1 calc R U . . .
O17 O 0.2749(4) 0.3326(4) 0.2093(3) 0.0528(14) Uani 1 1 d . . . . .
O10 O 0.8578(4) 1.4930(4) -0.0765(3) 0.0535(15) Uani 1 1 d . . . . .
O16 O 0.7257(4) 0.9359(5) 0.4877(4) 0.0628(17) Uani 1 1 d . . . . .
C13 C 0.2700(4) 0.2075(4) -0.0116(3) 0.0228(13) Uani 1 1 d . . . . .
C39 C 1.0293(4) 1.2600(4) -0.2003(3) 0.0227(13) Uani 1 1 d . . . . .
C3 C 0.0747(4) 0.0334(4) 0.2744(3) 0.0258(13) Uani 1 1 d . . . . .
H3 H 0.0223 -0.0169 0.2699 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8234(4) 1.1519(4) 0.2879(3) 0.0226(12) Uani 1 1 d . . . . .
C15 C 0.4480(4) 0.4451(5) 0.1435(4) 0.0303(14) Uani 1 1 d . . . . .
C42 C 1.0787(4) 1.2184(4) -0.2566(3) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.1304(4) 0.1084(4) 0.3485(3) 0.0239(13) Uani 1 1 d . U . . .
C17 C 0.5522(4) 0.6050(4) 0.1669(3) 0.0231(13) Uani 1 1 d . . . . .
H17 H 0.5712 0.6543 0.1503 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0973(4) 0.0340(4) 0.2085(3) 0.0236(13) Uani 1 1 d . U . . .
H4 H 0.0586 -0.0154 0.1598 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5974(4) 0.6213(4) 0.2412(3) 0.0250(13) Uani 1 1 d . . . . .
C40 C 1.0142(4) 1.2296(4) -0.1434(3) 0.0247(13) Uani 1 1 d . . . . .
H40 H 1.0358 1.1815 -0.1391 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7939(4) 1.4637(4) 0.1425(3) 0.0247(13) Uani 1 1 d . . . . .
C38 C 0.9958(5) 1.3341(5) -0.2047(4) 0.0299(14) Uani 1 1 d . . . . .
H38 H 1.0047 1.3562 -0.2428 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4793(4) 0.5176(5) 0.1160(4) 0.0261(13) Uani 1 1 d . . . . .
H16 H 0.4514 0.5066 0.0651 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2245(4) 0.1550(5) -0.0909(3) 0.0274(14) Uani 1 1 d . . . . .
H12 H 0.2415 0.1808 -0.1254 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8348(4) 1.0871(5) 0.3288(3) 0.0260(13) Uani 1 1 d . . . . .
C9 C 0.1807(4) 0.0825(4) 0.0124(3) 0.0242(13) Uani 1 1 d . . . . .
C14 C 0.3479(4) 0.3054(5) 0.0198(3) 0.0231(13) Uani 1 1 d . . . . .
C21 C 0.6850(4) 0.7117(4) 0.2921(3) 0.0260(13) Uani 1 1 d . . . . .
C31 C 0.7540(5) 1.5363(5) 0.1592(4) 0.0306(14) Uani 1 1 d . . . . .
H31 H 0.7344 1.5554 0.2035 0.037 Uiso 1 1 calc R U . . .
C36 C 0.9349(4) 1.3404(4) -0.0973(4) 0.0275(14) Uani 1 1 d . . . . .
C37 C 0.9506(5) 1.3734(5) -0.1538(4) 0.0338(15) Uani 1 1 d . . . . .
H37 H 0.9302 1.4227 -0.1572 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5650(4) 0.5514(4) 0.2680(4) 0.0286(14) Uani 1 1 d . . . . .
H19 H 0.5936 0.5632 0.3190 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8162(5) 1.4772(5) 0.0326(4) 0.0293(14) Uani 1 1 d . . . . .
C26 C 0.8135(5) 1.2716(4) 0.2115(4) 0.0289(14) Uani 1 1 d . . . . .
C32 C 0.7453(5) 1.5776(5) 0.1081(4) 0.0345(15) Uani 1 1 d . . . . .
H32 H 0.7174 1.6242 0.1161 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1743(4) 0.1043(5) 0.2121(3) 0.0275(14) Uani 1 1 d . . . . .
C20 C 0.4913(5) 0.4647(5) 0.2206(4) 0.0346(16) Uani 1 1 d . . . . .
H20 H 0.4700 0.4187 0.2398 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1543(4) 0.0650(5) -0.1188(3) 0.0304(14) Uani 1 1 d . . . . .
H11 H 0.1221 0.0299 -0.1721 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1321(4) 0.0269(5) -0.0661(3) 0.0301(14) Uani 1 1 d . . . . .
H10 H 0.0855 -0.0346 -0.0834 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7787(5) 1.5492(5) 0.0431(4) 0.0321(15) Uani 1 1 d . . . . .
H33 H 0.7755 1.5780 0.0084 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7713(5) 1.1092(4) 0.2087(3) 0.0281(14) Uani 1 1 d . . . . .
H24 H 0.7395 1.0414 0.1821 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7675(5) 1.1693(5) 0.1696(4) 0.0321(15) Uani 1 1 d . . . . .
H25 H 0.7348 1.1416 0.1166 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8566(5) 1.4505(5) -0.0344(4) 0.0310(15) Uani 1 1 d . . . . .
C28 C 0.8649(5) 1.2524(5) 0.3273(4) 0.0366(16) Uani 1 1 d . . . . .
H28 H 0.8966 1.2807 0.3806 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9680(4) 1.2678(5) -0.0922(3) 0.0279(14) Uani 1 1 d . . . . .
H41 H 0.9589 1.2453 -0.0543 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1586(5) 0.0452(5) 0.0703(3) 0.0299(14) Uani 1 1 d . . . . .
C7 C 0.2133(5) 0.1783(5) 0.3525(4) 0.0382(17) Uani 1 1 d . . . . .
H7 H 0.2532 0.2266 0.4013 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2361(5) 0.1766(5) 0.2865(4) 0.0393(17) Uani 1 1 d . . . . .
H6 H 0.2917 0.2223 0.2904 0.047 Uiso 1 1 calc R U . . .
N9 N 0.7675(5) 0.1417(5) 0.6893(4) 0.0563(18) Uani 1 1 d . . . . .
C27 C 0.8610(5) 1.3123(5) 0.2905(4) 0.0338(15) Uani 1 1 d . . . . .
H27 H 0.8903 1.3803 0.3186 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8015(4) 1.4178(5) 0.1990(3) 0.0276(14) Uani 1 1 d . . . . .
C49 C 0.8257(5) 0.1287(6) 0.6476(5) 0.0480(19) Uani 1 1 d . . . . .
H49 H 0.8486 0.0794 0.6462 0.058 Uiso 1 1 calc R U . . .
N8 N 0.2982(6) 0.4883(5) 0.2864(5) 0.072(2) Uani 1 1 d . . . . .
C45 C 0.6757(6) 0.8567(8) 0.4868(6) 0.065(3) Uani 1 1 d . . . . .
H45 H 0.6927 0.8022 0.4684 0.078 Uiso 1 1 calc R U . . .
N10 N 0.4645(6) 0.8312(8) 0.1245(7) 0.094(3) Uani 1 1 d . . . . .
C47 C 0.2949(7) 0.3965(7) 0.2739(6) 0.069(3) Uani 1 1 d . . . . .
H47 H 0.3086 0.3826 0.3168 0.083 Uiso 1 1 calc R U . . .
N7 N 0.6011(6) 0.8468(9) 0.5101(7) 0.102(3) Uani 1 1 d . . . . .
C51 C 0.7419(7) 0.0858(9) 0.7333(7) 0.077(3) Uani 1 1 d . . . . .
H51A H 0.6991 0.1067 0.7592 0.115 Uiso 1 1 calc R U . . .
H51B H 0.7126 0.0170 0.6983 0.115 Uiso 1 1 calc R U . . .
H51C H 0.7969 0.0966 0.7716 0.115 Uiso 1 1 calc R U . . .
C50 C 0.7305(8) 0.2198(9) 0.6941(7) 0.081(3) Uani 1 1 d . . . . .
H50A H 0.6894 0.2209 0.7260 0.122 Uiso 1 1 calc R U . . .
H50B H 0.7813 0.2824 0.7169 0.122 Uiso 1 1 calc R U . . .
H50C H 0.6966 0.2070 0.6425 0.122 Uiso 1 1 calc R U . . .
C48 C 0.2791(8) 0.5159(9) 0.2252(8) 0.089(4) Uani 1 1 d . . . . .
H48A H 0.2853 0.5838 0.2465 0.134 Uiso 1 1 calc R U . . .
H48B H 0.3224 0.5074 0.1958 0.134 Uiso 1 1 calc R U . . .
H48C H 0.2165 0.4754 0.1913 0.134 Uiso 1 1 calc R U . . .
C55 C 0.5592(7) 0.8483(9) 0.1585(8) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.5661 0.7864 0.1493 0.130 Uiso 1 1 calc R U . . .
H55B H 0.5981 0.8816 0.1355 0.130 Uiso 1 1 calc R U . . .
H55C H 0.5774 0.8883 0.2139 0.130 Uiso 1 1 calc R U . . .
C57 C 0.4327(12) 0.8997(13) 0.1268(10) 0.140(7) Uani 1 1 d . . . . .
H57 H 0.4781 0.9626 0.1561 0.168 Uiso 1 1 calc R U . . .
O19 O 0.3582(7) 0.9009(9) 0.0998(8) 0.167(5) Uani 1 1 d . U . . .
C56 C 0.4048(12) 0.7322(11) 0.0868(12) 0.147(6) Uani 1 1 d . U . . .
H56A H 0.4399 0.6916 0.0907 0.220 Uiso 1 1 calc R U . . .
H56B H 0.3566 0.7219 0.1112 0.220 Uiso 1 1 calc R U . . .
H56C H 0.3770 0.7150 0.0326 0.220 Uiso 1 1 calc R U . . .
C43 C 0.5671(10) 0.9300(14) 0.5373(11) 0.141(7) Uani 1 1 d . . . . .
H43A H 0.5119 0.9093 0.5520 0.212 Uiso 1 1 calc R U . . .
H43B H 0.6149 0.9851 0.5816 0.212 Uiso 1 1 calc R U . . .
H43C H 0.5527 0.9489 0.4956 0.212 Uiso 1 1 calc R U . . .
C44 C 0.5518(11) 0.7491(17) 0.5113(15) 0.199(11) Uani 1 1 d . . . . .
H44A H 0.4986 0.7513 0.5294 0.298 Uiso 1 1 calc R U . . .
H44B H 0.5316 0.6971 0.4593 0.298 Uiso 1 1 calc R U . . .
H44C H 0.5942 0.7370 0.5458 0.298 Uiso 1 1 calc R U . . .
C46 C 0.3117(15) 0.5593(13) 0.3672(10) 0.160(7) Uani 1 1 d . U . . .
H46A H 0.3127 0.6209 0.3674 0.239 Uiso 1 1 calc R U . . .
H46B H 0.2613 0.5335 0.3853 0.239 Uiso 1 1 calc R U . . .
H46C H 0.3699 0.5692 0.4013 0.239 Uiso 1 1 calc R U . . .
O21 O 0.1865(4) 0.7951(4) 0.9908(3) 0.0482(13) Uani 1 1 d . . . . .
O22 O 0.9349(6) 0.3552(6) 0.6005(5) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.8236 0.9222 0.4422 0.117 Uiso 1 1 d R U . . .
H15A H 0.1450 0.4146 0.6437 0.117 Uiso 1 1 d R U . . .
H15B H 0.0603 0.3557 0.6014 0.117 Uiso 1 1 d R U . . .
H21A H 0.1660 0.8442 1.0074 0.117 Uiso 1 1 d R U . . .
H21B H 0.2446 0.8317 1.0271 0.117 Uiso 1 1 d R U . . .
H14A H 0.9431 1.1343 0.4859 0.117 Uiso 1 1 d R U . . .
H14B H 0.9331 1.1494 0.5577 0.117 Uiso 1 1 d R U . . .
H22A H 0.9090 0.2983 0.6034 0.117 Uiso 1 1 d R U . . .
H22B H 0.9077 0.3959 0.6248 0.117 Uiso 1 1 d R U . . .


_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 O13 2.042(4) . ?
Zn1 O13 2.042(4) 2_776 ?
Zn1 O2 2.083(4) 2_666 ?
Zn1 O2 2.083(4) 1_665 ?
Zn1 O14 2.191(4) 2_776 ?
Zn1 O14 2.191(4) . ?
Zn1 Zn2 3.1041(7) 2_666 ?
Zn1 Zn2 3.1041(7) 1_665 ?
Zn2 O1 2.054(4) . ?
Zn2 O5 2.060(4) 2_666 ?
Zn2 O15 2.069(4) . ?
Zn2 O11 2.083(4) 1_446 ?
Zn2 O13 2.097(4) 2_666 ?
Zn2 O14 2.227(4) 1_445 ?
Zn2 Zn1 3.1041(7) 1_445 ?
Zn3 O13 1.926(4) . ?
Zn3 O7 1.938(4) . ?
Zn3 O12 1.963(4) 2_775 ?
Zn3 O6 1.993(4) . ?
O13 Zn2 2.097(4) 2_666 ?
O13 H13A 0.8834 . ?
O2 C1 1.261(7) . ?
O2 Zn1 2.083(4) 1_445 ?
O14 Zn2 2.227(4) 1_665 ?
O14 H14A 0.9184 . ?
O14 H14B 0.8777 . ?
O12 C42 1.276(7) . ?
O12 Zn3 1.963(4) 2_775 ?
O1 C1 1.272(7) . ?
O6 C21 1.267(7) . ?
O5 C21 1.247(7) . ?
O5 Zn2 2.060(4) 2_666 ?
O7 C22 1.265(8) . ?
O11 C42 1.246(7) . ?
O11 Zn2 2.083(4) 1_664 ?
O15 H15A 0.9078 . ?
O15 H15B 0.8666 . ?
O4 C14 1.227(7) . ?
O9 C29 1.222(7) . ?
O18 C49 1.202(9) . ?
O3 C8 1.228(8) . ?
N2 C13 1.346(7) . ?
N2 C9 1.356(8) . ?
N6 C35 1.348(8) . ?
N6 C36 1.403(7) . ?
N6 H6N 0.8600 . ?
N5 C30 1.322(7) . ?
N5 C34 1.336(8) . ?
N3 C14 1.345(8) . ?
N3 C15 1.386(8) . ?
N3 H3N 0.8600 . ?
N4 C29 1.323(8) . ?
N4 C26 1.420(8) . ?
N4 H4N 0.8600 . ?
O8 C22 1.230(7) . ?
C1 C2 1.483(8) . ?
N1 C8 1.359(8) . ?
N1 C5 1.415(8) . ?
N1 H1N 0.8600 . ?
O17 C47 1.200(10) . ?
O10 C35 1.215(8) . ?
O16 C45 1.260(12) . ?
C13 C12 1.379(8) . ?
C13 C14 1.497(8) . ?
C39 C40 1.369(8) . ?
C39 C38 1.421(9) . ?
C39 C42 1.501(8) . ?
C3 C4 1.372(8) . ?
C3 C2 1.402(9) . ?
C3 H3 0.9300 . ?
C23 C28 1.369(9) . ?
C23 C24 1.401(8) . ?
C23 C22 1.518(8) . ?
C15 C20 1.398(9) . ?
C15 C16 1.420(8) . ?
C2 C7 1.413(9) . ?
C17 C18 1.377(8) . ?
C17 C16 1.384(8) . ?
C17 H17 0.9300 . ?
C4 C5 1.358(8) . ?
C4 H4 0.9300 . ?
C18 C19 1.379(9) . ?
C18 C21 1.517(8) . ?
C40 C41 1.380(8) . ?
C40 H40 0.9300 . ?
C30 C31 1.409(9) . ?
C30 C29 1.505(8) . ?
C38 C37 1.371(9) . ?
C38 H38 0.9300 . ?
C16 H16 0.9300 . ?
C12 C11 1.368(9) . ?
C12 H12 0.9300 . ?
C9 C10 1.378(8) . ?
C9 C8 1.478(8) . ?
C31 C32 1.363(9) . ?
C31 H31 0.9300 . ?
C36 C37 1.389(9) . ?
C36 C41 1.399(9) . ?
C37 H37 0.9300 . ?
C19 C20 1.371(9) . ?
C19 H19 0.9300 . ?
C34 C33 1.379(9) . ?
C34 C35 1.506(8) . ?
C26 C27 1.382(9) . ?
C26 C25 1.401(9) . ?
C32 C33 1.407(9) . ?
C32 H32 0.9300 . ?
C5 C6 1.418(9) . ?
C20 H20 0.9300 . ?
C11 C10 1.393(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C24 C25 1.405(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C28 C27 1.370(9) . ?
C28 H28 0.9300 . ?
C41 H41 0.9300 . ?
C7 C6 1.367(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
N9 C49 1.322(10) . ?
N9 C51 1.445(12) . ?
N9 C50 1.473(12) . ?
C27 H27 0.9300 . ?
C49 H49 0.9300 . ?
N8 C47 1.354(12) . ?
N8 C48 1.405(13) . ?
N8 C46 1.485(18) . ?
C45 N7 1.309(12) . ?
C45 H45 0.9300 . ?
N10 C57 1.292(16) . ?
N10 C56 1.398(16) . ?
N10 C55 1.418(13) . ?
C47 H47 0.9300 . ?
N7 C43 1.497(18) . ?
N7 C44 1.52(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 O19 1.198(15) . ?
C57 H57 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O21 H21A 0.8893 . ?
O21 H21B 0.9201 . ?
O22 H22A 0.8956 . ?
O22 H22B 0.8994 . ?

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
O13 Zn1 O13 180.0 . 2_776 ?
O13 Zn1 O2 89.40(15) . 2_666 ?
O13 Zn1 O2 90.60(15) 2_776 2_666 ?
O13 Zn1 O2 90.60(15) . 1_665 ?
O13 Zn1 O2 89.40(15) 2_776 1_665 ?
O2 Zn1 O2 180.0 2_666 1_665 ?
O13 Zn1 O14 86.19(15) . 2_776 ?
O13 Zn1 O14 93.81(15) 2_776 2_776 ?
O2 Zn1 O14 86.74(15) 2_666 2_776 ?
O2 Zn1 O14 93.27(15) 1_665 2_776 ?
O13 Zn1 O14 93.81(15) . . ?
O13 Zn1 O14 86.19(15) 2_776 . ?
O2 Zn1 O14 93.27(15) 2_666 . ?
O2 Zn1 O14 86.73(15) 1_665 . ?
O14 Zn1 O14 180.00(19) 2_776 . ?
O13 Zn1 Zn2 42.09(10) . 2_666 ?
O13 Zn1 Zn2 137.91(10) 2_776 2_666 ?
O2 Zn1 Zn2 77.72(11) 2_666 2_666 ?
O2 Zn1 Zn2 102.28(11) 1_665 2_666 ?
O14 Zn1 Zn2 45.84(11) 2_776 2_666 ?
O14 Zn1 Zn2 134.16(11) . 2_666 ?
O13 Zn1 Zn2 137.91(10) . 1_665 ?
O13 Zn1 Zn2 42.09(10) 2_776 1_665 ?
O2 Zn1 Zn2 102.28(11) 2_666 1_665 ?
O2 Zn1 Zn2 77.72(11) 1_665 1_665 ?
O14 Zn1 Zn2 134.16(11) 2_776 1_665 ?
O14 Zn1 Zn2 45.84(11) . 1_665 ?
Zn2 Zn1 Zn2 180.0 2_666 1_665 ?
O1 Zn2 O5 96.38(16) . 2_666 ?
O1 Zn2 O15 91.25(16) . . ?
O5 Zn2 O15 91.05(18) 2_666 . ?
O1 Zn2 O11 169.49(17) . 1_446 ?
O5 Zn2 O11 93.46(17) 2_666 1_446 ?
O15 Zn2 O11 84.89(16) . 1_446 ?
O1 Zn2 O13 89.53(15) . 2_666 ?
O5 Zn2 O13 91.32(16) 2_666 2_666 ?
O15 Zn2 O13 177.41(16) . 2_666 ?
O11 Zn2 O13 93.92(15) 1_446 2_666 ?
O1 Zn2 O14 87.53(15) . 1_445 ?
O5 Zn2 O14 173.86(15) 2_666 1_445 ?
O15 Zn2 O14 93.61(17) . 1_445 ?
O11 Zn2 O14 82.97(16) 1_446 1_445 ?
O13 Zn2 O14 83.96(15) 2_666 1_445 ?
O1 Zn2 Zn1 78.76(11) . 1_445 ?
O5 Zn2 Zn1 131.24(12) 2_666 1_445 ?
O15 Zn2 Zn1 137.09(13) . 1_445 ?
O11 Zn2 Zn1 97.45(12) 1_446 1_445 ?
O13 Zn2 Zn1 40.75(10) 2_666 1_445 ?
O14 Zn2 Zn1 44.88(10) 1_445 1_445 ?
O13 Zn3 O7 126.33(17) . . ?
O13 Zn3 O12 113.22(16) . 2_775 ?
O7 Zn3 O12 103.15(17) . 2_775 ?
O13 Zn3 O6 104.83(16) . . ?
O7 Zn3 O6 106.51(18) . . ?
O12 Zn3 O6 99.53(18) 2_775 . ?
Zn3 O13 Zn1 129.37(18) . . ?
Zn3 O13 Zn2 104.52(17) . 2_666 ?
Zn1 O13 Zn2 97.15(15) . 2_666 ?
Zn3 O13 H13A 102.8 . . ?
Zn1 O13 H13A 114.1 . . ?
Zn2 O13 H13A 106.4 2_666 . ?
C1 O2 Zn1 128.7(4) . 1_445 ?
Zn1 O14 Zn2 89.28(14) . 1_665 ?
Zn1 O14 H14A 104.5 . . ?
Zn2 O14 H14A 121.8 1_665 . ?
Zn1 O14 H14B 123.5 . . ?
Zn2 O14 H14B 120.6 1_665 . ?
H14A O14 H14B 98.2 . . ?
C42 O12 Zn3 117.7(3) . 2_775 ?
C1 O1 Zn2 128.4(4) . . ?
C21 O6 Zn3 124.5(4) . . ?
C21 O5 Zn2 131.5(4) . 2_666 ?
C22 O7 Zn3 122.8(4) . . ?
C42 O11 Zn2 142.6(4) . 1_664 ?
Zn2 O15 H15A 128.3 . . ?
Zn2 O15 H15B 113.5 . . ?
H15A O15 H15B 93.7 . . ?
C13 N2 C9 117.4(5) . . ?
C35 N6 C36 128.0(5) . . ?
C35 N6 H6N 116.0 . . ?
C36 N6 H6N 116.0 . . ?
C30 N5 C34 117.1(5) . . ?
C14 N3 C15 126.6(5) . . ?
C14 N3 H3N 116.7 . . ?
C15 N3 H3N 116.7 . . ?
C29 N4 C26 125.5(5) . . ?
C29 N4 H4N 117.2 . . ?
C26 N4 H4N 117.2 . . ?
O2 C1 O1 126.4(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 116.8(5) . . ?
C8 N1 C5 126.9(5) . . ?
C8 N1 H1N 116.5 . . ?
C5 N1 H1N 116.5 . . ?
N2 C13 C12 122.3(5) . . ?
N2 C13 C14 117.0(5) . . ?
C12 C13 C14 120.7(5) . . ?
C40 C39 C38 117.1(5) . . ?
C40 C39 C42 122.8(5) . . ?
C38 C39 C42 120.1(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 C22 120.6(5) . . ?
C24 C23 C22 120.1(5) . . ?
N3 C15 C20 117.7(5) . . ?
N3 C15 C16 123.2(5) . . ?
C20 C15 C16 119.1(6) . . ?
O11 C42 O12 125.6(5) . . ?
O11 C42 C39 118.1(5) . . ?
O12 C42 C39 116.2(5) . . ?
C3 C2 C7 117.5(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 122.3(5) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 C21 121.0(5) . . ?
C19 C18 C21 119.7(5) . . ?
C39 C40 C41 122.4(5) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
N5 C30 C31 124.0(5) . . ?
N5 C30 C29 119.2(5) . . ?
C31 C30 C29 116.8(5) . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
O8 C22 O7 128.0(5) . . ?
O8 C22 C23 117.2(5) . . ?
O7 C22 C23 114.8(5) . . ?
N2 C9 C10 123.0(5) . . ?
N2 C9 C8 116.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
O4 C14 N3 125.0(6) . . ?
O4 C14 C13 120.9(5) . . ?
N3 C14 C13 114.1(5) . . ?
O5 C21 O6 127.1(6) . . ?
O5 C21 C18 116.3(5) . . ?
O6 C21 C18 116.6(5) . . ?
C32 C31 C30 117.6(6) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C37 C36 C41 118.7(5) . . ?
C37 C36 N6 123.6(6) . . ?
C41 C36 N6 117.7(5) . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N5 C34 C33 124.0(6) . . ?
N5 C34 C35 118.2(5) . . ?
C33 C34 C35 117.7(6) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 N4 121.7(6) . . ?
C25 C26 N4 118.3(6) . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C4 C5 N1 124.4(5) . . ?
C4 C5 C6 119.0(5) . . ?
N1 C5 C6 116.5(5) . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C34 C33 C32 117.7(6) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O10 C35 N6 124.3(5) . . ?
O10 C35 C34 120.8(6) . . ?
N6 C35 C34 114.9(5) . . ?
C23 C28 C27 121.8(6) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C40 C41 C36 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O3 C8 N1 124.8(5) . . ?
O3 C8 C9 120.7(5) . . ?
N1 C8 C9 114.5(5) . . ?
C6 C7 C2 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C49 N9 C51 123.0(8) . . ?
C49 N9 C50 118.4(8) . . ?
C51 N9 C50 118.5(7) . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O9 C29 N4 124.1(6) . . ?
O9 C29 C30 120.6(5) . . ?
N4 C29 C30 115.3(5) . . ?
O18 C49 N9 126.9(8) . . ?
O18 C49 H49 116.5 . . ?
N9 C49 H49 116.5 . . ?
C47 N8 C48 122.8(9) . . ?
C47 N8 C46 118.5(11) . . ?
C48 N8 C46 118.3(11) . . ?
O16 C45 N7 123.7(10) . . ?
O16 C45 H45 118.2 . . ?
N7 C45 H45 118.2 . . ?
C57 N10 C56 120.5(13) . . ?
C57 N10 C55 124.5(12) . . ?
C56 N10 C55 115.0(12) . . ?
O17 C47 N8 122.1(9) . . ?
O17 C47 H47 119.0 . . ?
N8 C47 H47 119.0 . . ?
C45 N7 C43 121.2(11) . . ?
C45 N7 C44 117.7(13) . . ?
C43 N7 C44 121.1(12) . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O19 C57 N10 134.7(18) . . ?
O19 C57 H57 112.6 . . ?
N10 C57 H57 112.6 . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H21A O21 H21B 92.9 . . ?
H22A O22 H22B 106.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6N N5 0.86 2.28 2.707(7) 110.6 .
N6 H6N O21 0.86 2.46 3.217(7) 147.1 2_676
N3 H3N O17 0.86 2.11 2.910(7) 155.0 .
N4 H4N O21 0.86 2.22 3.040(7) 160.4 2_676
N1 H1N N2 0.86 2.25 2.666(7) 110.1 .
N1 H1N O17 0.86 2.23 2.974(7) 144.7 .
C4 H4 O3 0.93 2.34 2.925(7) 120.3 .
C16 H16 O4 0.93 2.42 2.903(8) 112.5 .
C12 H12 O12 0.93 2.65 3.214(7) 119.3 1_445
C37 H37 O10 0.93 2.23 2.839(8) 122.7 .
C45 H45 O1 0.93 2.59 3.194(10) 122.9 2_666
C45 H45 O5 0.93 2.52 3.264(10) 137.7 .
C48 H48C O10 0.96 2.58 3.192(14) 121.6 2_675
O13 H13A O16 0.88 1.91 2.795(6) 178.4 .
O15 H15A O9 0.91 1.94 2.844(6) 176.8 2_676
O15 H15B O22 0.87 1.95 2.820(9) 178.6 1_455
O21 H21A O3 0.89 2.16 3.045(7) 177.0 1_566
O21 H21B O19 0.92 1.81 2.726(12) 178.3 1_556
O14 H14A O8 0.92 1.75 2.665(6) 178.0 .
O14 H14B O18 0.88 1.80 2.674(6) 178.4 1_565
O22 H22A O18 0.90 1.98 2.872(10) 179.2 .

_refine_diff_density_max         4.356
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.159

_shelxl_version_number           2014/6





