# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_complex
_database_code_depnum_ccdc_archive 'CCDC 1870759'
_audit_update_record             
;
2018-12-29 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H71 N18 O12 Zn5'
_chemical_formula_sum            'C57 H71 N18 O12 Zn5'
_chemical_formula_weight         1527.16

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.683(3)
_cell_length_b                   18.147(2)
_cell_length_c                   13.1612(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.297(4)
_cell_angle_gamma                90
_cell_volume                     6611.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    905
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      28.95

_exptl_crystal_description       blOck
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             3140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.860
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68560
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         26.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6932
_reflns_number_gt                4670
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1143P)²+24.1676P] 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         6811
_refine_ls_number_parameters     425
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2200
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.067
_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
Zn2 Zn 0.60776(2) 0.31911(4) 0.75094(5) 0.0485(2) Uani 1 1 d . . . . .
Zn3 Zn 0.500000 0.25238(5) 0.750000 0.0538(3) Uani 1 2 d S T P . .
Zn1 Zn 0.68477(3) 0.33958(4) 0.58254(6) 0.0593(3) Uani 1 1 d . . . . .
O3 O 0.58738(16) 0.4336(2) 0.8279(3) 0.0597(11) Uani 1 1 d . . . . .
O2 O 0.64991(15) 0.3976(2) 0.6938(4) 0.0602(11) Uani 1 1 d . . . . .
O6 O 0.64904(16) 0.2936(3) 0.8910(3) 0.0609(11) Uani 1 1 d . . . . .
O5 O 0.56192(15) 0.2642(2) 0.8364(3) 0.0557(10) Uani 1 1 d . . . . .
O1 O 0.64742(16) 0.2584(2) 0.6507(3) 0.0607(12) Uani 1 1 d . . . . .
N7 N 0.54485(19) 0.3279(3) 0.6634(4) 0.0592(14) Uani 1 1 d . . . . .
N1 N 0.6822(2) 0.2867(4) 0.4394(5) 0.0690(16) Uani 1 1 d . . . . .
O4 O 0.6521(3) 0.1443(3) 0.7745(5) 0.108(2) Uani 1 1 d . . . . .
N9 N 0.5479(3) 0.3707(5) 0.4969(6) 0.098(2) Uani 1 1 d . . . . .
N5 N 0.7907(4) 0.4037(6) 0.7517(8) 0.132(4) Uani 1 1 d . . . . .
N8 N 0.5460(2) 0.3496(3) 0.5766(4) 0.0628(14) Uani 1 1 d . . . . .
C2 C 0.5968(2) 0.4867(3) 0.7566(5) 0.0507(14) Uani 1 1 d . . . . .
C21 C 0.6250(2) 0.2449(4) 0.9517(5) 0.0579(16) Uani 1 1 d . . . . .
C7 C 0.6314(2) 0.4655(3) 0.6862(5) 0.0542(15) Uani 1 1 d . . . . .
N4 N 0.7712(2) 0.3726(4) 0.6902(7) 0.087(2) Uani 1 1 d . . . . .
C26 C 0.5780(3) 0.2315(4) 0.9215(5) 0.0594(16) Uani 1 1 d . . . . .
C3 C 0.5754(3) 0.5544(4) 0.7529(6) 0.0675(18) Uani 1 1 d . . . . .
H3 H 0.552193 0.567715 0.800338 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6427(3) 0.1910(4) 0.6108(6) 0.0665(19) Uani 1 1 d . . . . .
C5 C 0.6222(3) 0.5839(4) 0.6099(7) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.631001 0.617713 0.560190 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6371(3) 0.1797(4) 0.5075(7) 0.074(2) Uani 1 1 d . . . . .
C25 C 0.5497(3) 0.1843(4) 0.9775(6) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.6442(3) 0.5157(4) 0.6113(6) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.6755(4) 0.4323(4) 0.4856(6) 0.122(3) Uani 1 1 d D . . . .
H2 H 0.641878 0.432248 0.461947 0.146 Uiso 1 1 calc R U . . .
N6 N 0.4835(3) 0.1605(4) 0.8518(7) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.448434 0.153248 0.849132 0.121 Uiso 1 1 calc R U . . .
N3 N 0.7526(3) 0.3385(5) 0.6251(7) 0.103(3) Uani 1 1 d . . . . .
C22 C 0.6440(3) 0.2116(5) 1.0373(6) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.675752 0.220902 1.056802 0.094 Uiso 1 1 calc R U . . .
C1 C 0.5476(3) 0.4442(4) 0.8949(5) 0.0691(19) Uani 1 1 d . . . . .
H1A H 0.545266 0.403059 0.940433 0.104 Uiso 1 1 calc R U . . .
H1B H 0.552412 0.488599 0.933419 0.104 Uiso 1 1 calc R U . . .
H1C H 0.518267 0.448258 0.856003 0.104 Uiso 1 1 calc R U . . .
C4 C 0.5890(3) 0.6029(4) 0.6772(6) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.574647 0.649146 0.673418 0.097 Uiso 1 1 calc R U . . .
C12 C 0.6377(3) 0.2431(5) 0.4344(6) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.633662 0.224217 0.365931 0.092 Uiso 1 1 calc R U . . .
H12B H 0.610397 0.274957 0.448639 0.092 Uiso 1 1 calc R U . . .
C24 C 0.5711(4) 0.1531(5) 1.0648(7) 0.094(3) Uani 1 1 d . . . . .
H24 H 0.552514 0.122176 1.105211 0.113 Uiso 1 1 calc R U . . .
C17 C 0.6453(3) 0.1300(4) 0.6766(7) 0.088(3) Uani 1 1 d . . . . .
C20 C 0.7012(3) 0.2972(6) 0.8981(7) 0.092(3) Uani 1 1 d . . . . .
H20A H 0.713015 0.333578 0.851396 0.137 Uiso 1 1 calc R U . . .
H20B H 0.710468 0.310472 0.966016 0.137 Uiso 1 1 calc R U . . .
H20C H 0.714640 0.250017 0.881431 0.137 Uiso 1 1 calc R U . . .
C23 C 0.6167(4) 0.1659(5) 1.0922(7) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.629519 0.143088 1.149494 0.117 Uiso 1 1 calc R U . . .
C11 C 0.7144(6) 0.3206(9) 0.2680(10) 0.167(6) Uani 1 1 d . . . . .
H11A H 0.715016 0.360082 0.219566 0.251 Uiso 1 1 calc R U . . .
H11B H 0.746862 0.309018 0.288786 0.251 Uiso 1 1 calc R U . . .
H11C H 0.699856 0.277899 0.237569 0.251 Uiso 1 1 calc R U . . .
C10 C 0.6858(4) 0.3434(6) 0.3586(7) 0.101(3) Uani 1 1 d . . . . .
H10 H 0.652833 0.353658 0.334863 0.122 Uiso 1 1 calc R U . . .
C27 C 0.4961(3) 0.1730(6) 0.9565(9) 0.109(4) Uani 1 1 d . . . . .
H27A H 0.485040 0.131289 0.996115 0.130 Uiso 1 1 calc R U . . .
H27B H 0.478741 0.216176 0.980107 0.130 Uiso 1 1 calc R U . . .
C14 C 0.6319(4) 0.1080(6) 0.4719(8) 0.109(4) Uani 1 1 d . . . . .
H14 H 0.627834 0.100111 0.402589 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6833(5) 0.4980(5) 0.5374(9) 0.138(5) Uani 1 1 d D . . . .
H8A H 0.685786 0.537837 0.488453 0.166 Uiso 1 1 calc R U . . .
H8B H 0.713870 0.494988 0.573611 0.166 Uiso 1 1 calc R U . . .
C9 C 0.7057(5) 0.4138(6) 0.3996(8) 0.126(4) Uani 1 1 d . . . . .
H9A H 0.738997 0.407501 0.420918 0.151 Uiso 1 1 calc R U . . .
H9B H 0.704200 0.452316 0.348548 0.151 Uiso 1 1 calc R U . . .
C16 C 0.6396(5) 0.0591(5) 0.6369(9) 0.124(4) Uani 1 1 d . . . . .
H16 H 0.640564 0.018323 0.679786 0.149 Uiso 1 1 calc R U . . .
C15 C 0.6326(5) 0.0499(6) 0.5348(10) 0.133(5) Uani 1 1 d . . . . .
H15 H 0.628190 0.002710 0.508670 0.160 Uiso 1 1 calc R U . . .
C28 C 0.5054(6) 0.0953(5) 0.8080(10) 0.149(6) Uani 1 1 d . . . . .
H28 H 0.540079 0.105632 0.811912 0.178 Uiso 1 1 calc R U . . .
C19 C 0.6596(6) 0.0847(6) 0.8410(9) 0.145(5) Uani 1 1 d . . . . .
H19A H 0.663986 0.102856 0.908905 0.217 Uiso 1 1 calc R U . . .
H19B H 0.632140 0.052513 0.838682 0.217 Uiso 1 1 calc R U . . .
H19C H 0.687954 0.058070 0.820662 0.217 Uiso 1 1 calc R U . . .
C29 C 0.5021(10) 0.0183(11) 0.835(2) 0.158(11) Uani 0.5 1 d . . P . .
H29A H 0.474266 0.010391 0.876291 0.236 Uiso 0.5 1 calc R U P . .
H29B H 0.530673 0.003888 0.871352 0.236 Uiso 0.5 1 calc R U P . .
H29C H 0.499360 -0.010731 0.773833 0.236 Uiso 0.5 1 calc R U P . .
H1 H 0.702(3) 0.251(4) 0.440(5) 0.06(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O5 1.971(4) . ?
Zn2 O2 1.991(4) . ?
Zn2 O1 2.043(4) . ?
Zn2 N7 2.089(5) . ?
Zn2 O6 2.212(4) . ?
Zn2 O3 2.380(4) . ?
Zn2 Zn1 3.1055(10) . ?
Zn3 O5 2.063(4) . ?
Zn3 O5 2.063(4) 2_656 ?
Zn3 N7 2.176(6) 2_656 ?
Zn3 N7 2.176(6) . ?
Zn3 N6 2.188(7) 2_656 ?
Zn3 N6 2.188(7) . ?
Zn1 N3 1.957(8) . ?
Zn1 O1 2.013(5) . ?
Zn1 O2 2.049(4) . ?
Zn1 N1 2.115(6) . ?
Zn1 N2 2.126(7) . ?
O3 C2 1.371(7) . ?
O3 C1 1.428(8) . ?
O2 C7 1.339(7) . ?
O6 C21 1.367(8) . ?
O6 C20 1.447(9) . ?
O5 C26 1.340(8) . ?
O1 C18 1.337(8) . ?
N7 N8 1.209(8) . ?
N1 C12 1.467(10) . ?
N1 C10 1.483(11) . ?
N1 H1 0.85(7) . ?
O4 C17 1.326(10) . ?
O4 C19 1.406(10) . ?
N9 N8 1.119(8) . ?
N5 N4 1.123(11) . ?
C2 C3 1.367(9) . ?
C2 C7 1.389(8) . ?
C21 C22 1.381(9) . ?
C21 C26 1.381(10) . ?
C7 C6 1.390(9) . ?
N4 N3 1.173(11) . ?
C26 C25 1.377(10) . ?
C3 C4 1.382(11) . ?
C3 H3 0.9300 . ?
C18 C13 1.383(11) . ?
C18 C17 1.408(11) . ?
C5 C4 1.326(11) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9300 . ?
C13 C14 1.390(11) . ?
C13 C12 1.499(12) . ?
C25 C24 1.410(11) . ?
C25 C27 1.523(12) . ?
C6 C8 1.495(12) . ?
N2 C8 1.391(11) . ?
N2 C9 1.449(12) . ?
N2 H2 0.9800 . ?
N6 C27 1.437(13) . ?
N6 C28 1.451(15) . ?
N6 H6 0.9800 . ?
C22 C23 1.336(13) . ?
C22 H22 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C24 C23 1.331(13) . ?
C24 H24 0.9300 . ?
C17 C16 1.398(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23 0.9300 . ?
C11 C10 1.495(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 C9 1.491(15) . ?
C10 H10 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C14 C15 1.341(15) . ?
C14 H14 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C15 1.367(16) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C28 C29 1.44(2) . ?
C28 C28 1.55(3) 2_656 ?
C28 H28 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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 Zn2 O2 163.29(19) . . ?
O5 Zn2 O1 116.47(19) . . ?
O2 Zn2 O1 79.84(18) . . ?
O5 Zn2 N7 79.4(2) . . ?
O2 Zn2 N7 103.0(2) . . ?
O1 Zn2 N7 97.7(2) . . ?
O5 Zn2 O6 75.53(17) . . ?
O2 Zn2 O6 99.38(19) . . ?
O1 Zn2 O6 98.54(18) . . ?
N7 Zn2 O6 154.3(2) . . ?
O5 Zn2 O3 92.50(17) . . ?
O2 Zn2 O3 71.18(16) . . ?
O1 Zn2 O3 151.01(17) . . ?
N7 Zn2 O3 88.2(2) . . ?
O6 Zn2 O3 87.14(17) . . ?
O5 Zn2 Zn1 156.10(13) . . ?
O2 Zn2 Zn1 40.44(12) . . ?
O1 Zn2 Zn1 39.68(13) . . ?
N7 Zn2 Zn1 99.83(16) . . ?
O6 Zn2 Zn1 105.43(12) . . ?
O3 Zn2 Zn1 111.38(11) . . ?
O5 Zn3 O5 168.1(2) . 2_656 ?
O5 Zn3 N7 96.93(19) . 2_656 ?
O5 Zn3 N7 75.44(18) 2_656 2_656 ?
O5 Zn3 N7 75.44(18) . . ?
O5 Zn3 N7 96.93(19) 2_656 . ?
N7 Zn3 N7 101.9(3) 2_656 . ?
O5 Zn3 N6 104.0(2) . 2_656 ?
O5 Zn3 N6 85.2(2) 2_656 2_656 ?
N7 Zn3 N6 157.2(3) 2_656 2_656 ?
N7 Zn3 N6 92.2(3) . 2_656 ?
O5 Zn3 N6 85.2(2) . . ?
O5 Zn3 N6 104.0(2) 2_656 . ?
N7 Zn3 N6 92.2(3) 2_656 . ?
N7 Zn3 N6 157.2(3) . . ?
N6 Zn3 N6 80.8(5) 2_656 . ?
N3 Zn1 O1 111.1(3) . . ?
N3 Zn1 O2 104.8(3) . . ?
O1 Zn1 O2 79.20(17) . . ?
N3 Zn1 N1 106.2(3) . . ?
O1 Zn1 N1 92.9(2) . . ?
O2 Zn1 N1 148.8(2) . . ?
N3 Zn1 N2 107.0(4) . . ?
O1 Zn1 N2 141.8(3) . . ?
O2 Zn1 N2 88.1(2) . . ?
N1 Zn1 N2 79.7(3) . . ?
N3 Zn1 Zn2 117.1(3) . . ?
O1 Zn1 Zn2 40.40(12) . . ?
O2 Zn1 Zn2 39.08(12) . . ?
N1 Zn1 Zn2 124.16(18) . . ?
N2 Zn1 Zn2 116.2(2) . . ?
C2 O3 C1 118.6(5) . . ?
C2 O3 Zn2 106.0(3) . . ?
C1 O3 Zn2 124.5(4) . . ?
C7 O2 Zn2 117.5(4) . . ?
C7 O2 Zn1 127.0(4) . . ?
Zn2 O2 Zn1 100.48(19) . . ?
C21 O6 C20 118.7(6) . . ?
C21 O6 Zn2 111.8(4) . . ?
C20 O6 Zn2 123.7(5) . . ?
C26 O5 Zn2 119.3(4) . . ?
C26 O5 Zn3 133.3(4) . . ?
Zn2 O5 Zn3 105.87(19) . . ?
C18 O1 Zn1 122.9(4) . . ?
C18 O1 Zn2 134.0(4) . . ?
Zn1 O1 Zn2 99.91(19) . . ?
N8 N7 Zn2 121.4(5) . . ?
N8 N7 Zn3 135.9(5) . . ?
Zn2 N7 Zn3 98.0(2) . . ?
C12 N1 C10 113.7(7) . . ?
C12 N1 Zn1 108.0(4) . . ?
C10 N1 Zn1 108.8(6) . . ?
C12 N1 H1 98(5) . . ?
C10 N1 H1 119(5) . . ?
Zn1 N1 H1 109(5) . . ?
C17 O4 C19 118.2(7) . . ?
N9 N8 N7 178.4(9) . . ?
C3 C2 O3 124.9(6) . . ?
C3 C2 C7 121.7(6) . . ?
O3 C2 C7 113.4(5) . . ?
O6 C21 C22 125.2(7) . . ?
O6 C21 C26 114.0(6) . . ?
C22 C21 C26 120.8(7) . . ?
O2 C7 C6 123.9(6) . . ?
O2 C7 C2 118.0(5) . . ?
C6 C7 C2 118.1(6) . . ?
N5 N4 N3 177.1(10) . . ?
O5 C26 C25 122.4(7) . . ?
O5 C26 C21 118.1(6) . . ?
C25 C26 C21 119.5(6) . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
O1 C18 C13 122.1(7) . . ?
O1 C18 C17 118.3(7) . . ?
C13 C18 C17 119.6(7) . . ?
C4 C5 C6 122.1(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C18 C13 C14 118.7(9) . . ?
C18 C13 C12 121.0(7) . . ?
C14 C13 C12 120.2(8) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C27 122.9(7) . . ?
C24 C25 C27 119.9(7) . . ?
C5 C6 C7 118.9(7) . . ?
C5 C6 C8 120.4(7) . . ?
C7 C6 C8 120.6(7) . . ?
C8 N2 C9 119.5(9) . . ?
C8 N2 Zn1 111.5(7) . . ?
C9 N2 Zn1 102.6(6) . . ?
C8 N2 H2 107.6 . . ?
C9 N2 H2 107.6 . . ?
Zn1 N2 H2 107.6 . . ?
C27 N6 C28 114.2(8) . . ?
C27 N6 Zn3 114.6(5) . . ?
C28 N6 Zn3 106.8(7) . . ?
C27 N6 H6 106.9 . . ?
C28 N6 H6 106.9 . . ?
Zn3 N6 H6 106.9 . . ?
N4 N3 Zn1 128.3(6) . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C12 C13 113.4(6) . . ?
N1 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C23 C24 C25 123.0(8) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
O4 C17 C16 124.0(9) . . ?
O4 C17 C18 116.7(7) . . ?
C16 C17 C18 119.3(9) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 C22 120.1(8) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C10 C11 114.6(9) . . ?
N1 C10 C9 111.2(8) . . ?
C11 C10 C9 109.3(11) . . ?
N1 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C9 C10 H10 107.1 . . ?
N6 C27 C25 115.2(9) . . ?
N6 C27 H27A 108.5 . . ?
C25 C27 H27A 108.5 . . ?
N6 C27 H27B 108.5 . . ?
C25 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C15 C14 C13 121.8(10) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N2 C8 C6 113.0(9) . . ?
N2 C8 H8A 109.0 . . ?
C6 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C6 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 105.5(9) . . ?
N2 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
N2 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C15 C16 C17 119.7(10) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C14 C15 C16 120.8(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
N6 C28 C29 131.9(18) . . ?
N6 C28 C28 108.2(8) . 2_656 ?
C29 C28 C28 103.1(13) . 2_656 ?
N6 C28 H28 103.5 . . ?
C29 C28 H28 103.5 . . ?
C28 C28 H28 103.5 2_656 . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.106

