# 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_231N_a
_database_code_depnum_ccdc_archive 'CCDC 1550370'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 N4 O10 Zn2'
_chemical_formula_weight         1015.65

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.4470(5)
_cell_length_b                   19.7664(7)
_cell_length_c                   18.1854(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.9020(10)
_cell_angle_gamma                90
_cell_volume                     4573.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.32

_exptl_crystal_description       rectengular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72122
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11360
_reflns_number_gt                9360
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1170P)²+8.2265P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0167(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11360
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.009
_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 0.63366(3) 0.72998(2) 0.64733(2) 0.03057(13) Uani 1 1 d . . . . .
Zn1 Zn 0.18943(3) 0.52181(2) 0.19706(2) 0.02970(13) Uani 1 1 d . . . . .
O9 O -0.16967(17) 0.58102(10) -0.17825(11) 0.0347(5) Uani 1 1 d . . . . .
O3 O 0.09156(17) 0.55729(9) 0.09452(12) 0.0344(5) Uani 1 1 d . . . . .
O4 O 0.12664(19) 0.66420(10) 0.12579(12) 0.0404(6) Uani 1 1 d . . . . .
O6 O 0.53450(18) 0.70065(11) 0.54067(12) 0.0361(5) Uani 1 1 d . . . . .
O1 O 0.29674(19) 0.50338(12) 0.30825(12) 0.0400(5) Uani 1 1 d . . . . .
O7 O 0.6626(3) 0.63347(12) 0.69487(15) 0.0506(7) Uani 1 1 d . . . . .
H8 H 0.6326 0.6055 0.6619 0.076 Uiso 1 1 calc R U . . .
O8 O 0.7301(2) 0.76069(12) 0.75644(14) 0.0563(8) Uani 1 1 d . . . . .
H8A H 0.7591 0.7287 0.7950 0.068 Uiso 1 1 calc R U . . .
H8B H 0.7443 0.8064 0.7667 0.068 Uiso 1 1 calc R U . . .
O5 O 0.5447(3) 0.58925(12) 0.55521(15) 0.0603(9) Uani 1 1 d . . . . .
O10 O -0.1508(3) 0.68434(12) -0.13176(17) 0.0687(10) Uani 1 1 d . . . . .
O2 O 0.2797(3) 0.61062(13) 0.28419(15) 0.0635(9) Uani 1 1 d . . . . .
C7 C -0.0482(2) 0.59922(13) -0.05228(15) 0.0241(5) Uani 1 1 d . . . . .
H7 H -0.0310 0.5535 -0.0469 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0014(2) 0.64111(13) 0.00480(15) 0.0263(5) Uani 1 1 d . . . . .
H6 H -0.0188 0.6867 -0.0022 0.032 Uiso 1 1 calc R U . . .
N4 N 0.7662(2) 0.72518(16) 0.60244(18) 0.0453(7) Uani 1 1 d . . . . .
C5 C 0.07811(19) 0.62011(12) 0.08024(13) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.4010(2) 0.57457(14) 0.40620(15) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.4291 0.5364 0.4354 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4343(2) 0.63353(14) 0.43716(15) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.4094 0.6724 0.4083 0.033 Uiso 1 1 calc R U . . .
N2 N 0.3271(2) 0.52452(15) 0.15867(17) 0.0425(6) Uani 1 1 d . . . . .
C8 C -0.1286(2) 0.62349(13) -0.12571(15) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.5109(2) 0.64044(14) 0.51725(15) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.4965(3) 0.73703(16) 0.68761(19) 0.0466(7) Uani 1 1 d . . . . .
N1 N 0.0657(2) 0.52378(17) 0.25150(18) 0.0469(7) Uani 1 1 d . . . . .
C1 C 0.3219(3) 0.56335(15) 0.32824(16) 0.0348(7) Uani 1 1 d . . . . .
C44 C 0.9335(3) 0.7188(3) 0.5418(3) 0.0592(10) Uani 1 1 d . . . . .
C11 C -0.0912(4) 0.5192(2) 0.3232(3) 0.0573(10) Uani 1 1 d . . . . .
C42 C 0.7537(4) 0.7423(3) 0.5300(3) 0.0663(12) Uani 1 1 d . . . . .
H42 H 0.6872 0.7557 0.4986 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3817(4) 0.4697(2) 0.1580(3) 0.0602(11) Uani 1 1 d . . . . .
H20 H 0.3573 0.4292 0.1716 0.072 Uiso 1 1 calc R U . . .
C47 C 1.0222(4) 0.7164(3) 0.5099(3) 0.0690(12) Uani 1 1 d . . . . .
C14 C -0.1745(4) 0.5184(3) 0.3608(3) 0.0637(12) Uani 1 1 d . . . . .
C36 C 0.2333(4) 0.7431(3) 0.7717(3) 0.0620(11) Uani 1 1 d . . . . .
C33 C 0.3234(4) 0.7408(2) 0.7419(3) 0.0556(10) Uani 1 1 d . . . . .
C24 C 0.3670(4) 0.5828(3) 0.1433(3) 0.0677(12) Uani 1 1 d . . . . .
H24 H 0.3328 0.6230 0.1466 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5122(3) 0.5263(3) 0.1185(2) 0.0565(10) Uani 1 1 d . . . . .
C46 C 0.8610(4) 0.7052(4) 0.6451(3) 0.0783(16) Uani 1 1 d . . . . .
H46 H 0.8718 0.6927 0.6964 0.094 Uiso 1 1 calc R U . . .
C45 C 0.9452(4) 0.7021(4) 0.6170(3) 0.0873(18) Uani 1 1 d . . . . .
H45 H 1.0107 0.6884 0.6498 0.105 Uiso 1 1 calc R U . . .
C25 C 0.6086(4) 0.5255(3) 0.0939(3) 0.0682(14) Uani 1 1 d . . . . .
C23 C 0.4575(4) 0.5855(3) 0.1227(4) 0.0793(15) Uani 1 1 d . . . . .
H23 H 0.4819 0.6270 0.1116 0.095 Uiso 1 1 calc R U . . .
C21 C 0.4725(4) 0.4677(3) 0.1388(3) 0.0709(14) Uani 1 1 d . . . . .
H21 H 0.5070 0.4268 0.1395 0.085 Uiso 1 1 calc R U . . .
C43 C 0.8340(4) 0.7413(3) 0.4980(3) 0.0731(14) Uani 1 1 d . . . . .
H43 H 0.8214 0.7556 0.4471 0.088 Uiso 1 1 calc R U . . .
C37 C 0.1957(5) 0.6846(3) 0.7943(4) 0.0789(15) Uani 1 1 d . . . . .
H37 H 0.2268 0.6433 0.7904 0.095 Uiso 1 1 calc R U . . .
C17 C -0.3310(6) 0.5180(4) 0.4304(4) 0.094(2) Uani 1 1 d . . . . .
H17 H -0.3816 0.5149 0.4549 0.113 Uiso 1 1 calc R U . . .
C52 C 1.0989(5) 0.6704(5) 0.5324(5) 0.120(3) Uani 1 1 d . . . . .
H52 H 1.0970 0.6379 0.5690 0.145 Uiso 1 1 calc R U . . .
C39 C 0.0660(5) 0.7455(4) 0.8319(4) 0.0832(16) Uani 1 1 d . . . . .
H39 H 0.0116 0.7460 0.8531 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1119(5) 0.6868(4) 0.8228(4) 0.0909(18) Uani 1 1 d . . . . .
H38 H 0.0864 0.6465 0.8361 0.109 Uiso 1 1 calc R U . . .
C35 C 0.4785(6) 0.7902(3) 0.7237(5) 0.106(2) Uani 1 1 d . . . . .
H35 H 0.5248 0.8265 0.7320 0.127 Uiso 1 1 calc R U . . .
C26 C 0.6485(4) 0.4650(4) 0.0763(4) 0.0816(16) Uani 1 1 d . . . . .
H26 H 0.6171 0.4243 0.0824 0.098 Uiso 1 1 calc R U . . .
C15 C -0.2749(5) 0.4978(4) 0.3219(4) 0.102(2) Uani 1 1 d . . . . .
H15 H -0.2918 0.4839 0.2705 0.122 Uiso 1 1 calc R U . . .
C28 C 0.7811(5) 0.5225(5) 0.0405(4) 0.105(3) Uani 1 1 d . . . . .
H28 H 0.8402 0.5215 0.0245 0.126 Uiso 1 1 calc R U . . .
C30 C 0.6535(6) 0.5840(4) 0.0799(5) 0.106(2) Uani 1 1 d . . . . .
H30 H 0.6259 0.6256 0.0874 0.128 Uiso 1 1 calc R U . . .
C41 C 0.1857(5) 0.8042(3) 0.7801(4) 0.0873(17) Uani 1 1 d . . . . .
H41 H 0.2107 0.8445 0.7663 0.105 Uiso 1 1 calc R U . . .
C32 C 0.3471(6) 0.6862(4) 0.7056(5) 0.108(3) Uani 1 1 d . . . . .
H32 H 0.3050 0.6478 0.6983 0.130 Uiso 1 1 calc R U . . .
C29 C 0.7417(6) 0.5813(5) 0.0541(5) 0.111(3) Uani 1 1 d . . . . .
H29 H 0.7731 0.6215 0.0465 0.134 Uiso 1 1 calc R U . . .
C27 C 0.7343(5) 0.4644(5) 0.0500(4) 0.098(2) Uani 1 1 d . . . . .
H27 H 0.7600 0.4234 0.0388 0.117 Uiso 1 1 calc R U . . .
C50 C 1.1891(6) 0.7145(5) 0.4503(5) 0.114(3) Uani 1 1 d . . . . .
H50 H 1.2462 0.7143 0.4320 0.136 Uiso 1 1 calc R U . . .
C31 C 0.4331(5) 0.6864(4) 0.6790(5) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.4456 0.6481 0.6536 0.124 Uiso 1 1 calc R U . . .
C40 C 0.1022(6) 0.8058(4) 0.8086(4) 0.095(2) Uani 1 1 d . . . . .
H40 H 0.0700 0.8467 0.8123 0.114 Uiso 1 1 calc R U . . .
C19 C -0.1559(6) 0.5441(6) 0.4337(4) 0.131(3) Uani 1 1 d . . . . .
H19 H -0.0901 0.5619 0.4606 0.157 Uiso 1 1 calc R U . . .
C34 C 0.3930(7) 0.7950(4) 0.7503(6) 0.122(3) Uani 1 1 d . . . . .
H34 H 0.3818 0.8346 0.7740 0.146 Uiso 1 1 calc R U . . .
C9 C -0.0262(5) 0.5093(6) 0.2180(4) 0.144(4) Uani 1 1 d . . . . .
H9 H -0.0439 0.4982 0.1657 0.173 Uiso 1 1 calc R U . . .
C48 C 1.0285(7) 0.7621(4) 0.4539(5) 0.112(3) Uani 1 1 d . . . . .
H48 H 0.9760 0.7944 0.4360 0.134 Uiso 1 1 calc R U . . .
C16 C -0.3515(6) 0.4973(5) 0.3570(5) 0.111(2) Uani 1 1 d . . . . .
H16 H -0.4187 0.4822 0.3292 0.133 Uiso 1 1 calc R U . . .
C10 C -0.1065(6) 0.5076(6) 0.2498(5) 0.142(4) Uani 1 1 d . . . . .
H10 H -0.1743 0.4977 0.2175 0.171 Uiso 1 1 calc R U . . .
C51 C 1.1826(7) 0.6703(6) 0.5018(6) 0.141(4) Uani 1 1 d . . . . .
H51 H 1.2349 0.6376 0.5187 0.169 Uiso 1 1 calc R U . . .
C18 C -0.2343(7) 0.5439(6) 0.4681(5) 0.132(3) Uani 1 1 d . . . . .
H18 H -0.2203 0.5617 0.5178 0.159 Uiso 1 1 calc R U . . .
C49 C 1.1111(9) 0.7609(5) 0.4239(7) 0.146(4) Uani 1 1 d . . . . .
H49 H 1.1130 0.7918 0.3858 0.176 Uiso 1 1 calc R U . . .
C12 C 0.0086(7) 0.5325(9) 0.3614(5) 0.232(9) Uani 1 1 d . . . . .
H12 H 0.0284 0.5420 0.4143 0.278 Uiso 1 1 calc R U . . .
C13 C 0.0835(6) 0.5327(9) 0.3253(5) 0.236(9) Uani 1 1 d . . . . .
H13 H 0.1528 0.5398 0.3562 0.284 Uiso 1 1 calc R U . . .
H7B H 0.712(3) 0.6201(19) 0.726(2) 0.027(9) 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 O6 2.049(2) . ?
Zn2 O7 2.078(2) . ?
Zn2 O8 2.079(2) . ?
Zn2 O4 2.125(2) 4_676 ?
Zn2 N4 2.190(3) . ?
Zn2 N3 2.198(3) . ?
Zn1 O3 2.0276(19) . ?
Zn1 O9 2.064(2) 3_565 ?
Zn1 O1 2.101(2) . ?
Zn1 N2 2.180(3) . ?
Zn1 N1 2.195(3) . ?
Zn1 O2 2.412(3) . ?
O9 C8 1.257(3) . ?
O9 Zn1 2.064(2) 3_565 ?
O3 C5 1.269(3) . ?
O4 C5 1.233(3) . ?
O4 Zn2 2.125(2) 4_575 ?
O6 C4 1.269(3) . ?
O1 C1 1.254(4) . ?
O7 H8 0.8200 . ?
O7 H7B 0.76(4) . ?
O8 H8A 0.9300 . ?
O8 H8B 0.9300 . ?
O5 C4 1.226(4) . ?
O10 C8 1.236(4) . ?
O2 C1 1.242(4) . ?
C7 C6 1.318(4) . ?
C7 C8 1.499(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.499(3) . ?
C6 H6 0.9300 . ?
N4 C42 1.317(5) . ?
N4 C46 1.319(5) . ?
C2 C3 1.309(4) . ?
C2 C1 1.488(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.493(4) . ?
C3 H3 0.9300 . ?
N2 C20 1.311(5) . ?
N2 C24 1.339(5) . ?
N3 C35 1.304(7) . ?
N3 C31 1.291(7) . ?
N1 C9 1.222(7) . ?
N1 C13 1.297(9) . ?
C44 C45 1.365(7) . ?
C44 C43 1.390(7) . ?
C44 C47 1.486(6) . ?
C11 C10 1.304(8) . ?
C11 C12 1.322(10) . ?
C11 C14 1.489(6) . ?
C42 C43 1.382(7) . ?
C42 H42 0.9300 . ?
C20 C21 1.375(6) . ?
C20 H20 0.9300 . ?
C47 C52 1.337(9) . ?
C47 C48 1.383(9) . ?
C14 C19 1.366(9) . ?
C14 C15 1.368(8) . ?
C36 C37 1.377(8) . ?
C36 C41 1.400(8) . ?
C36 C33 1.478(6) . ?
C33 C32 1.357(8) . ?
C33 C34 1.397(9) . ?
C24 C23 1.385(7) . ?
C24 H24 0.9300 . ?
C22 C21 1.374(7) . ?
C22 C23 1.398(8) . ?
C22 C25 1.502(6) . ?
C46 C45 1.387(7) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
C25 C30 1.365(9) . ?
C25 C26 1.391(8) . ?
C23 H23 0.9300 . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C37 C38 1.386(8) . ?
C37 H37 0.9300 . ?
C17 C16 1.337(10) . ?
C17 C18 1.358(11) . ?
C17 H17 0.9300 . ?
C52 C51 1.409(10) . ?
C52 H52 0.9300 . ?
C39 C38 1.349(9) . ?
C39 C40 1.404(10) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C35 C34 1.388(9) . ?
C35 H35 0.9300 . ?
C26 C27 1.386(8) . ?
C26 H26 0.9300 . ?
C15 C16 1.376(9) . ?
C15 H15 0.9300 . ?
C28 C29 1.335(11) . ?
C28 C27 1.347(11) . ?
C28 H28 0.9300 . ?
C30 C29 1.411(9) . ?
C30 H30 0.9300 . ?
C41 C40 1.380(8) . ?
C41 H41 0.9300 . ?
C32 C31 1.391(8) . ?
C32 H32 0.9300 . ?
C29 H29 0.9300 . ?
C27 H27 0.9300 . ?
C50 C51 1.305(12) . ?
C50 C49 1.359(13) . ?
C50 H50 0.9300 . ?
C31 H31 0.9300 . ?
C40 H40 0.9300 . ?
C19 C18 1.389(10) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C48 C49 1.387(10) . ?
C48 H48 0.9300 . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C51 H51 0.9300 . ?
C18 H18 0.9300 . ?
C49 H49 0.9300 . ?
C12 C13 1.370(11) . ?
C12 H12 0.9300 . ?
C13 H13 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
O6 Zn2 O7 96.37(9) . . ?
O6 Zn2 O8 178.19(12) . . ?
O7 Zn2 O8 84.03(9) . . ?
O6 Zn2 O4 97.33(8) . 4_676 ?
O7 Zn2 O4 166.27(9) . 4_676 ?
O8 Zn2 O4 82.25(9) . 4_676 ?
O6 Zn2 N4 89.63(11) . . ?
O7 Zn2 N4 92.86(13) . . ?
O8 Zn2 N4 92.12(13) . . ?
O4 Zn2 N4 88.10(11) 4_676 . ?
O6 Zn2 N3 88.54(11) . . ?
O7 Zn2 N3 89.08(13) . . ?
O8 Zn2 N3 89.70(13) . . ?
O4 Zn2 N3 90.40(11) 4_676 . ?
N4 Zn2 N3 177.47(11) . . ?
O3 Zn1 O9 100.24(8) . 3_565 ?
O3 Zn1 O1 169.75(9) . . ?
O9 Zn1 O1 90.00(8) 3_565 . ?
O3 Zn1 N2 93.58(10) . . ?
O9 Zn1 N2 92.76(11) 3_565 . ?
O1 Zn1 N2 85.57(11) . . ?
O3 Zn1 N1 92.73(11) . . ?
O9 Zn1 N1 90.94(11) 3_565 . ?
O1 Zn1 N1 87.34(11) . . ?
N2 Zn1 N1 172.00(12) . . ?
O3 Zn1 O2 113.01(8) . . ?
O9 Zn1 O2 146.70(8) 3_565 . ?
O1 Zn1 O2 56.74(9) . . ?
N2 Zn1 O2 83.90(12) . . ?
N1 Zn1 O2 89.11(13) . . ?
C8 O9 Zn1 141.70(18) . 3_565 ?
C5 O3 Zn1 122.24(16) . . ?
C5 O4 Zn2 143.29(18) . 4_575 ?
C4 O6 Zn2 126.73(18) . . ?
C1 O1 Zn1 98.72(18) . . ?
Zn2 O7 H8 109.5 . . ?
Zn2 O7 H7B 129(3) . . ?
H8 O7 H7B 114.1 . . ?
Zn2 O8 H8A 120.0 . . ?
Zn2 O8 H8B 120.0 . . ?
H8A O8 H8B 120.0 . . ?
C1 O2 Zn1 84.47(19) . . ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C6 C5 124.3(2) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C42 N4 C46 116.8(4) . . ?
C42 N4 Zn2 120.4(3) . . ?
C46 N4 Zn2 122.8(3) . . ?
O4 C5 O3 123.0(2) . . ?
O4 C5 C6 119.0(2) . . ?
O3 C5 C6 118.1(2) . . ?
C3 C2 C1 125.6(3) . . ?
C3 C2 H2 117.2 . . ?
C1 C2 H2 117.2 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C20 N2 C24 116.4(4) . . ?
C20 N2 Zn1 121.3(3) . . ?
C24 N2 Zn1 121.9(3) . . ?
O10 C8 O9 123.2(3) . . ?
O10 C8 C7 118.3(2) . . ?
O9 C8 C7 118.4(2) . . ?
O5 C4 O6 125.3(3) . . ?
O5 C4 C3 119.1(3) . . ?
O6 C4 C3 115.6(2) . . ?
C35 N3 C31 117.6(5) . . ?
C35 N3 Zn2 122.2(4) . . ?
C31 N3 Zn2 120.1(3) . . ?
C9 N1 C13 111.4(5) . . ?
C9 N1 Zn1 124.3(4) . . ?
C13 N1 Zn1 123.8(4) . . ?
O2 C1 O1 120.0(3) . . ?
O2 C1 C2 122.6(3) . . ?
O1 C1 C2 117.4(3) . . ?
C45 C44 C43 115.4(4) . . ?
C45 C44 C47 122.4(4) . . ?
C43 C44 C47 122.1(4) . . ?
C10 C11 C12 111.7(6) . . ?
C10 C11 C14 125.1(5) . . ?
C12 C11 C14 123.2(5) . . ?
N4 C42 C43 123.6(4) . . ?
N4 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
N2 C20 C21 125.0(4) . . ?
N2 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C52 C47 C48 116.4(6) . . ?
C52 C47 C44 122.6(6) . . ?
C48 C47 C44 121.0(5) . . ?
C19 C14 C15 116.8(5) . . ?
C19 C14 C11 120.9(5) . . ?
C15 C14 C11 122.0(5) . . ?
C37 C36 C41 117.8(5) . . ?
C37 C36 C33 120.5(5) . . ?
C41 C36 C33 121.7(5) . . ?
C32 C33 C34 114.1(5) . . ?
C32 C33 C36 123.5(5) . . ?
C34 C33 C36 122.4(5) . . ?
N2 C24 C23 122.5(5) . . ?
N2 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C21 C22 C23 115.7(4) . . ?
C21 C22 C25 121.2(5) . . ?
C23 C22 C25 123.0(4) . . ?
N4 C46 C45 123.1(5) . . ?
N4 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C30 C25 C26 117.3(5) . . ?
C30 C25 C22 121.6(6) . . ?
C26 C25 C22 120.7(5) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C47 C52 C51 121.0(8) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C39 C38 C37 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
N3 C35 C34 122.7(6) . . ?
N3 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C25 C30 C29 120.1(7) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C40 C41 C36 121.1(6) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C28 C29 C30 121.4(7) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C51 C50 C49 118.8(7) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
N3 C31 C32 123.4(5) . . ?
N3 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C41 C40 C39 119.9(6) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C14 C19 C18 120.6(8) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
N1 C9 C10 126.8(6) . . ?
N1 C9 H9 116.6 . . ?
C10 C9 H9 116.6 . . ?
C47 C48 C49 121.8(8) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C11 C10 C9 122.6(6) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C50 C51 C52 122.1(8) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C50 C49 C48 119.8(9) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C11 C12 C13 121.9(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N1 C13 C12 125.3(8) . . ?
N1 C13 H13 117.4 . . ?
C12 C13 H13 117.4 . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.108

