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

data_20180205e2-1_c_sq
_database_code_depnum_ccdc_archive 'CCDC 1971663'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 N6 O4 Zn2'
_chemical_formula_weight         821.52

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.4932(17)
_cell_length_b                   25.8736(11)
_cell_length_c                   9.6520(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.109(6)
_cell_angle_gamma                90
_cell_volume                     5053.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6705
_cell_measurement_theta_min      3.1390
_cell_measurement_theta_max      29.0410

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'RIGKUA SUPERNOVA'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28483
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         29.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12354
_reflns_number_gt                7732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.802
_reflns_Friedel_fraction_full    0.989

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12354
_refine_ls_number_parameters     513
_refine_ls_number_restraints     829
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.81038(4) 0.60673(3) 0.62467(6) 0.0550(3) Uani 1 1 d . U . . .
Zn2 Zn 0.814269 0.543674 0.128322 0.0562(3) Uani 1 1 d . U . . .
N1_1 N 0.8033(4) 0.4728(2) 0.0289(6) 0.0615(15) Uani 1 1 d . U . . .
C1_1 C 0.7596(5) 0.4682(3) -0.0873(8) 0.071(2) Uani 1 1 d . U . . .
H1_1 H 0.736797 0.497419 -0.124041 0.085 Uiso 1 1 calc R U . . .
N2_1 N 0.6998(3) 0.17576(19) -0.5183(6) 0.0519(13) Uani 1 1 d . U . . .
C2_1 C 0.7462(5) 0.4201(2) -0.1582(8) 0.0662(18) Uani 1 1 d . U . . .
H2_1 H 0.712091 0.417279 -0.233775 0.079 Uiso 1 1 calc R U . . .
C3_1 C 0.7825(5) 0.3804(3) -0.1153(8) 0.0641(18) Uani 1 1 d . U . . .
C4_1 C 0.8322(5) 0.3860(3) 0.0049(9) 0.076(2) Uani 1 1 d . U . . .
H4_1 H 0.860503 0.358527 0.032666 0.091 Uiso 1 1 calc R U . . .
C5_1 C 0.8388(5) 0.4294(3) 0.0775(9) 0.072(2) Uani 1 1 d . U . . .
H5_1 H 0.867547 0.430670 0.162263 0.086 Uiso 1 1 calc R U . . .
C6_1 C 0.7737(4) 0.3277(2) -0.1844(7) 0.0620(18) Uani 1 1 d . U . . .
H6_1 H 0.799866 0.300574 -0.144085 0.074 Uiso 1 1 calc R U . . .
C7_1 C 0.7309(4) 0.3183(3) -0.2985(8) 0.0642(18) Uani 1 1 d . U . . .
H7_1 H 0.704717 0.345939 -0.335395 0.077 Uiso 1 1 calc R U . . .
C8_1 C 0.7203(4) 0.2708(2) -0.3711(7) 0.0583(16) Uani 1 1 d . U . . .
C9_1 C 0.6788(5) 0.2685(3) -0.4971(8) 0.0716(19) Uani 1 1 d . U . . .
H9_1 H 0.658089 0.298101 -0.537330 0.086 Uiso 1 1 calc R U . . .
C10_1 C 0.6679(5) 0.2183(3) -0.5665(9) 0.069(2) Uani 1 1 d . U . . .
H10_1 H 0.637228 0.216170 -0.648289 0.083 Uiso 1 1 calc R U . . .
C11_1 C 0.7414(5) 0.1799(3) -0.3956(8) 0.0681(19) Uani 1 1 d . U . . .
H11_1 H 0.764405 0.150282 -0.362499 0.082 Uiso 1 1 calc R U . . .
C12_1 C 0.7524(4) 0.2215(3) -0.3189(8) 0.0655(18) Uani 1 1 d . U . . .
H12_1 H 0.779973 0.220327 -0.232676 0.079 Uiso 1 1 calc R U . . .
N1_2 N 0.7134(4) 0.5932(2) 0.6418(6) 0.0625(16) Uani 1 1 d . U . . .
C1_2 C 0.6789(5) 0.6264(3) 0.7070(8) 0.076(2) Uani 1 1 d . U . . .
H1_2 H 0.698612 0.657476 0.739206 0.091 Uiso 1 1 calc R U . . .
N2_2 N 0.2863(4) 0.5560(2) 0.8566(6) 0.0629(16) Uani 1 1 d . U . . .
C2_2 C 0.6161(5) 0.6167(3) 0.7283(8) 0.075(2) Uani 1 1 d . U . . .
H2_2 H 0.595279 0.641817 0.774736 0.090 Uiso 1 1 calc R U . . .
C3_2 C 0.5823(5) 0.5745(4) 0.6882(8) 0.075(2) Uani 1 1 d . U . . .
C4_2 C 0.6203(5) 0.5358(4) 0.6202(8) 0.075(2) Uani 1 1 d . U . . .
H4_2 H 0.603473 0.502975 0.596894 0.090 Uiso 1 1 calc R U . . .
C5_2 C 0.6784(5) 0.5498(4) 0.5946(9) 0.080(2) Uani 1 1 d . U . . .
H5_2 H 0.698406 0.527783 0.537693 0.096 Uiso 1 1 calc R U . . .
C6_2 C 0.5148(6) 0.5578(4) 0.7096(10) 0.091(3) Uani 1 1 d . U . . .
H6_2 H 0.496408 0.527145 0.671184 0.110 Uiso 1 1 calc R U . . .
C7_2 C 0.4825(5) 0.5877(4) 0.7838(9) 0.080(2) Uani 1 1 d . U . . .
H7_2 H 0.503622 0.617540 0.821298 0.096 Uiso 1 1 calc R U . . .
C8_2 C 0.4126(5) 0.5774(4) 0.8140(10) 0.082(2) Uani 1 1 d . U . . .
C9_2 C 0.3816(5) 0.6065(4) 0.8824(9) 0.077(2) Uani 1 1 d . U . . .
H9_2 H 0.403683 0.635386 0.923820 0.092 Uiso 1 1 calc R U . . .
C10_2 C 0.3179(5) 0.5997(4) 0.9017(8) 0.070(2) Uani 1 1 d . U . . .
H10_2 H 0.296437 0.625056 0.945680 0.084 Uiso 1 1 calc R U . . .
C11_2 C 0.3167(4) 0.5205(3) 0.7916(8) 0.0676(19) Uani 1 1 d . U . . .
H11_2 H 0.293616 0.490486 0.762314 0.081 Uiso 1 1 calc R U . . .
C12_2 C 0.3820(5) 0.5255(4) 0.7638(10) 0.081(2) Uani 1 1 d . U . . .
H12A_2 H 0.403816 0.500197 0.720075 0.097 Uiso 1 1 calc R U . . .
O1_3 O 0.8006(3) 0.56496(18) 0.4299(5) 0.0648(15) Uani 1 1 d . U . . .
N1_3 N 0.8907(4) 0.5602(2) 0.6609(7) 0.084(2) Uani 1 1 d . U . . .
H1A_3 H 0.923245 0.565703 0.727327 0.101 Uiso 1 1 d R U . . .
C1_3 C 0.8888(5) 0.5174(3) 0.5660(7) 0.0736(19) Uani 1 1 d . U . . .
H1_3 H 0.933578 0.509250 0.549129 0.088 Uiso 1 1 calc R U . . .
O2_3 O 0.8570(3) 0.51043(18) 0.3161(5) 0.0627(13) Uani 1 1 d . U . . .
C2_3 C 0.8452(5) 0.5322(2) 0.4279(7) 0.0598(18) Uani 1 1 d . U . . .
C3_3 C 0.8590(6) 0.4706(3) 0.6312(9) 0.097(2) Uani 1 1 d . U . . .
H3A_3 H 0.886620 0.462196 0.719465 0.116 Uiso 1 1 calc R U . . .
H3AB_3 H 0.815684 0.479954 0.651521 0.116 Uiso 1 1 calc R U . . .
C4_3 C 0.8523(5) 0.4228(2) 0.5383(7) 0.117(3) Uani 1 1 d G U . . .
C5_3 C 0.9091(4) 0.3953(3) 0.5241(9) 0.135(3) Uani 1 1 d G U . . .
H5_3 H 0.949940 0.406261 0.571174 0.162 Uiso 1 1 calc R U . . .
C6_3 C 0.9051(5) 0.3516(3) 0.4397(10) 0.146(3) Uani 1 1 d G U . . .
H6_3 H 0.943118 0.333223 0.430184 0.175 Uiso 1 1 calc R U . . .
C7_3 C 0.8441(6) 0.3352(3) 0.3693(8) 0.140(3) Uani 1 1 d G U . . .
H7_3 H 0.841344 0.305968 0.312831 0.168 Uiso 1 1 calc R U . . .
C8_3 C 0.7872(4) 0.3627(3) 0.3835(9) 0.147(3) Uani 1 1 d G U . . .
H8_3 H 0.746390 0.351750 0.336469 0.177 Uiso 1 1 calc R U . . .
C9_3 C 0.7913(4) 0.4064(3) 0.4680(9) 0.126(3) Uani 1 1 d G U . . .
H9_3 H 0.753209 0.424788 0.477459 0.152 Uiso 1 1 calc R U . . .
O1_4 O 0.8370(3) 0.64591(17) 0.8113(4) 0.0590(12) Uani 1 1 d . U . . .
C1_4 C 0.8335(4) 0.6216(2) 0.9232(6) 0.0537(17) Uani 1 1 d . U . . .
N1_4 N 0.8750(4) 0.6081(3) 1.1718(5) 0.0747(17) Uani 1 1 d . U . . .
H1_4 H 0.904668 0.611149 1.244986 0.090 Uiso 1 1 d R U . . .
O2_4 O 0.8064(3) 0.57898(18) 0.9282(4) 0.0591(13) Uani 1 1 d . U . . .
C2_4 C 0.8608(4) 0.6483(2) 1.0608(6) 0.0565(16) Uani 1 1 d . U . . .
H2_4 H 0.826229 0.671009 1.085944 0.068 Uiso 1 1 calc R U . . .
C3_4 C 0.9205(5) 0.6811(3) 1.0496(7) 0.084(2) Uani 1 1 d D U . . .
H3A_4 H 0.912344 0.700023 0.961757 0.101 Uiso 0.868(6) 1 calc R U P A -1
H3B_4 H 0.957904 0.658462 1.045899 0.101 Uiso 0.868(6) 1 calc R U P A -1
H3C_4 H 0.938659 0.666676 0.971125 0.101 Uiso 0.132(6) 1 calc R U P A -2
H3D_4 H 0.951963 0.672703 1.132583 0.101 Uiso 0.132(6) 1 calc R U P A -2
C4_4 C 0.9399(5) 0.7209(3) 1.1725(7) 0.109(3) Uani 0.868(6) 1 d DG U P A -1
C5_4 C 0.9813(5) 0.7083(3) 1.2962(8) 0.121(3) Uani 0.868(6) 1 d DG U P A -1
H5_4 H 0.997756 0.674903 1.310063 0.146 Uiso 0.868(6) 1 calc R U P A -1
C6_4 C 0.9980(4) 0.7456(3) 1.3994(7) 0.120(3) Uani 0.868(6) 1 d DG U P A -1
H6_4 H 1.025717 0.737177 1.482164 0.144 Uiso 0.868(6) 1 calc R U P A -1
C7_4 C 0.9734(5) 0.7956(3) 1.3787(8) 0.125(3) Uani 0.868(6) 1 d DG U P A -1
H7_4 H 0.984620 0.820529 1.447689 0.149 Uiso 0.868(6) 1 calc R U P A -1
C8_4 C 0.9320(5) 0.8082(3) 1.2549(10) 0.126(3) Uani 0.868(6) 1 d DG U P A -1
H8_4 H 0.915563 0.841609 1.241113 0.151 Uiso 0.868(6) 1 calc R U P A -1
C9_4 C 0.9153(5) 0.7709(3) 1.1518(8) 0.117(3) Uani 0.868(6) 1 d DG U P A -1
H9_4 H 0.887601 0.779336 1.069010 0.140 Uiso 0.868(6) 1 calc R U P A -1
C4A_4 C 0.926682 0.742202 1.032524 0.113(4) Uani 0.132(6) 1 d D U P A -2
C5A_4 C 0.9869(17) 0.7653(16) 1.090(5) 0.120(4) Uani 0.132(6) 1 d D U P A -2
H5A_4 H 1.019298 0.745390 1.143829 0.144 Uiso 0.132(6) 1 calc R U P A -2
C6A_4 C 0.999(3) 0.8166(17) 1.069(7) 0.120(4) Uani 0.132(6) 1 d D U P A -2
H6A_4 H 1.041338 0.829048 1.097014 0.144 Uiso 0.132(6) 1 calc R U P A -2
C7A_4 C 0.950(3) 0.8515(17) 1.008(6) 0.121(5) Uani 0.132(6) 1 d D U P A -2
H7A_4 H 0.958109 0.886506 0.995804 0.146 Uiso 0.132(6) 1 calc R U P A -2
C8A_4 C 0.888(3) 0.8283(15) 0.967(6) 0.121(5) Uani 0.132(6) 1 d D U P A -2
H8A_4 H 0.851855 0.849540 0.940869 0.145 Uiso 0.132(6) 1 calc R U P A -2
C9A_4 C 0.879(2) 0.7748(14) 0.963(6) 0.121(5) Uani 0.132(6) 1 d D U P A -2
H9A_4 H 0.840222 0.760988 0.913039 0.145 Uiso 0.132(6) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1_3 2.024(7) . ?
Zn1 N1_2 2.050(8) . ?
Zn1 N2_1 2.054(5) 4_655 ?
Zn1 O1_4 2.064(4) . ?
Zn1 O1_3 2.151(5) . ?
Zn2 N1_1 2.065(5) . ?
Zn2 O2_3 2.071(5) . ?
Zn2 N1_4 2.083(6) 1_554 ?
Zn2 N2_2 2.112(7) 2_656 ?
Zn2 O2_4 2.120(4) 1_554 ?
N1_1 C1_1 1.325(10) . ?
N1_1 C5_1 1.380(10) . ?
C1_1 C2_1 1.424(8) . ?
C1_1 H1_1 0.9300 . ?
N2_1 C10_1 1.327(10) . ?
N2_1 C11_1 1.349(9) . ?
C2_1 C3_1 1.296(11) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.425(12) . ?
C3_1 C6_1 1.518(8) . ?
C4_1 C5_1 1.318(10) . ?
C4_1 H4_1 0.9300 . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.318(9) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.414(9) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.371(11) . ?
C8_1 C12_1 1.485(10) . ?
C9_1 C10_1 1.462(10) . ?
C9_1 H9_1 0.9300 . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.306(9) . ?
C11_1 H11_1 0.9300 . ?
C12_1 H12_1 0.9300 . ?
N1_2 C1_2 1.333(11) . ?
N1_2 C5_2 1.371(10) . ?
C1_2 C2_2 1.359(13) . ?
C1_2 H1_2 0.9300 . ?
N2_2 C11_2 1.322(9) . ?
N2_2 C10_2 1.341(10) . ?
C2_2 C3_2 1.319(12) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.483(13) . ?
C3_2 C6_2 1.495(14) . ?
C4_2 C5_2 1.306(13) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.303(11) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.530(14) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.242(13) . ?
C8_2 C12_2 1.528(13) . ?
C9_2 C10_2 1.358(13) . ?
C9_2 H9_2 0.9300 . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.413(13) . ?
C11_2 H11_2 0.9300 . ?
C12_2 H12A_2 0.9300 . ?
O1_3 C2_3 1.249(9) . ?
N1_3 C1_3 1.434(9) . ?
N1_3 H1A_3 0.8600 . ?
C1_3 C2_3 1.531(10) . ?
C1_3 C3_3 1.536(12) . ?
C1_3 H1_3 0.9800 . ?
O2_3 C2_3 1.274(8) . ?
C3_3 C4_3 1.521(11) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3AB_3 0.9700 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C9_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.3900 . ?
C6_3 H6_3 0.9300 . ?
C7_3 C8_3 1.3900 . ?
C7_3 H7_3 0.9300 . ?
C8_3 C9_3 1.3900 . ?
C8_3 H8_3 0.9300 . ?
C9_3 H9_3 0.9300 . ?
O1_4 C1_4 1.261(7) . ?
C1_4 O2_4 1.238(8) . ?
C1_4 C2_4 1.524(8) . ?
N1_4 C2_4 1.488(8) . ?
N1_4 H1_4 0.8600 . ?
C2_4 C3_4 1.507(11) . ?
C2_4 H2_4 0.9800 . ?
C3_4 C4_4 1.574(9) . ?
C3_4 C4A_4 1.596(8) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3B_4 0.9700 . ?
C3_4 H3C_4 0.9700 . ?
C3_4 H3D_4 0.9700 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C9_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.3900 . ?
C6_4 H6_4 0.9300 . ?
C7_4 C8_4 1.3900 . ?
C7_4 H7_4 0.9300 . ?
C8_4 C9_4 1.3900 . ?
C8_4 H8_4 0.9300 . ?
C9_4 H9_4 0.9300 . ?
C4A_4 C9A_4 1.38(2) . ?
C4A_4 C5A_4 1.40(2) . ?
C5A_4 C6A_4 1.37(3) . ?
C5A_4 H5A_4 0.9300 . ?
C6A_4 C7A_4 1.40(3) . ?
C6A_4 H6A_4 0.9300 . ?
C7A_4 C8A_4 1.40(3) . ?
C7A_4 H7A_4 0.9300 . ?
C8A_4 C9A_4 1.40(3) . ?
C8A_4 H8A_4 0.9300 . ?
C9A_4 H9A_4 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
N1_3 Zn1 N1_2 131.0(3) . . ?
N1_3 Zn1 N2_1 128.2(3) . 4_655 ?
N1_2 Zn1 N2_1 99.6(2) . 4_655 ?
N1_3 Zn1 O1_4 92.6(2) . . ?
N1_2 Zn1 O1_4 98.0(2) . . ?
N2_1 Zn1 O1_4 90.07(19) 4_655 . ?
N1_3 Zn1 O1_3 79.2(2) . . ?
N1_2 Zn1 O1_3 91.6(2) . . ?
N2_1 Zn1 O1_3 90.7(2) 4_655 . ?
O1_4 Zn1 O1_3 170.1(2) . . ?
N1_1 Zn2 O2_3 92.2(2) . . ?
N1_1 Zn2 N1_4 145.3(3) . 1_554 ?
O2_3 Zn2 N1_4 90.0(2) . 1_554 ?
N1_1 Zn2 N2_2 97.5(3) . 2_656 ?
O2_3 Zn2 N2_2 106.5(2) . 2_656 ?
N1_4 Zn2 N2_2 115.1(3) 1_554 2_656 ?
N1_1 Zn2 O2_4 88.4(2) . 1_554 ?
O2_3 Zn2 O2_4 159.6(2) . 1_554 ?
N1_4 Zn2 O2_4 78.18(19) 1_554 1_554 ?
N2_2 Zn2 O2_4 93.6(2) 2_656 1_554 ?
C1_1 N1_1 C5_1 117.6(6) . . ?
C1_1 N1_1 Zn2 118.9(5) . . ?
C5_1 N1_1 Zn2 123.5(5) . . ?
N1_1 C1_1 C2_1 122.6(7) . . ?
N1_1 C1_1 H1_1 118.7 . . ?
C2_1 C1_1 H1_1 118.7 . . ?
C10_1 N2_1 C11_1 116.7(6) . . ?
C10_1 N2_1 Zn1 122.8(5) . 4_645 ?
C11_1 N2_1 Zn1 120.5(5) . 4_645 ?
C3_1 C2_1 C1_1 118.7(8) . . ?
C3_1 C2_1 H2_1 120.6 . . ?
C1_1 C2_1 H2_1 120.6 . . ?
C2_1 C3_1 C4_1 118.7(6) . . ?
C2_1 C3_1 C6_1 123.4(7) . . ?
C4_1 C3_1 C6_1 117.9(7) . . ?
C5_1 C4_1 C3_1 121.2(8) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 N1_1 120.5(8) . . ?
C4_1 C5_1 H5_1 119.7 . . ?
N1_1 C5_1 H5_1 119.7 . . ?
C7_1 C6_1 C3_1 123.4(7) . . ?
C7_1 C6_1 H6_1 118.3 . . ?
C3_1 C6_1 H6_1 118.3 . . ?
C6_1 C7_1 C8_1 127.1(7) . . ?
C6_1 C7_1 H7_1 116.4 . . ?
C8_1 C7_1 H7_1 116.4 . . ?
C9_1 C8_1 C7_1 120.1(7) . . ?
C9_1 C8_1 C12_1 116.3(6) . . ?
C7_1 C8_1 C12_1 123.6(7) . . ?
C8_1 C9_1 C10_1 118.3(8) . . ?
C8_1 C9_1 H9_1 120.9 . . ?
C10_1 C9_1 H9_1 120.9 . . ?
N2_1 C10_1 C9_1 123.1(7) . . ?
N2_1 C10_1 H10_1 118.5 . . ?
C9_1 C10_1 H10_1 118.5 . . ?
C12_1 C11_1 N2_1 126.3(7) . . ?
C12_1 C11_1 H11_1 116.9 . . ?
N2_1 C11_1 H11_1 116.9 . . ?
C11_1 C12_1 C8_1 119.2(7) . . ?
C11_1 C12_1 H12_1 120.4 . . ?
C8_1 C12_1 H12_1 120.4 . . ?
C1_2 N1_2 C5_2 113.4(8) . . ?
C1_2 N1_2 Zn1 121.4(6) . . ?
C5_2 N1_2 Zn1 125.2(6) . . ?
N1_2 C1_2 C2_2 122.5(8) . . ?
N1_2 C1_2 H1_2 118.7 . . ?
C2_2 C1_2 H1_2 118.7 . . ?
C11_2 N2_2 C10_2 119.9(8) . . ?
C11_2 N2_2 Zn2 117.8(6) . 2_656 ?
C10_2 N2_2 Zn2 122.1(6) . 2_656 ?
C3_2 C2_2 C1_2 125.1(9) . . ?
C3_2 C2_2 H2_2 117.5 . . ?
C1_2 C2_2 H2_2 117.5 . . ?
C2_2 C3_2 C4_2 113.7(9) . . ?
C2_2 C3_2 C6_2 130.7(10) . . ?
C4_2 C3_2 C6_2 115.4(8) . . ?
C5_2 C4_2 C3_2 117.0(9) . . ?
C5_2 C4_2 H4_2 121.5 . . ?
C3_2 C4_2 H4_2 121.5 . . ?
C4_2 C5_2 N1_2 127.6(9) . . ?
C4_2 C5_2 H5_2 116.2 . . ?
N1_2 C5_2 H5_2 116.2 . . ?
C7_2 C6_2 C3_2 117.8(8) . . ?
C7_2 C6_2 H6_2 121.1 . . ?
C3_2 C6_2 H6_2 121.1 . . ?
C6_2 C7_2 C8_2 125.0(8) . . ?
C6_2 C7_2 H7_2 117.5 . . ?
C8_2 C7_2 H7_2 117.5 . . ?
C9_2 C8_2 C12_2 118.9(10) . . ?
C9_2 C8_2 C7_2 124.7(10) . . ?
C12_2 C8_2 C7_2 116.2(10) . . ?
C8_2 C9_2 C10_2 125.2(10) . . ?
C8_2 C9_2 H9_2 117.4 . . ?
C10_2 C9_2 H9_2 117.4 . . ?
N2_2 C10_2 C9_2 119.5(9) . . ?
N2_2 C10_2 H10_2 120.3 . . ?
C9_2 C10_2 H10_2 120.3 . . ?
N2_2 C11_2 C12_2 124.0(8) . . ?
N2_2 C11_2 H11_2 118.0 . . ?
C12_2 C11_2 H11_2 118.0 . . ?
C11_2 C12_2 C8_2 111.9(8) . . ?
C11_2 C12_2 H12A_2 124.0 . . ?
C8_2 C12_2 H12A_2 124.0 . . ?
C2_3 O1_3 Zn1 112.8(5) . . ?
C1_3 N1_3 Zn1 114.2(6) . . ?
C1_3 N1_3 H1A_3 122.8 . . ?
Zn1 N1_3 H1A_3 123.0 . . ?
N1_3 C1_3 C2_3 108.4(6) . . ?
N1_3 C1_3 C3_3 108.7(6) . . ?
C2_3 C1_3 C3_3 109.8(8) . . ?
N1_3 C1_3 H1_3 110.0 . . ?
C2_3 C1_3 H1_3 110.0 . . ?
C3_3 C1_3 H1_3 110.0 . . ?
C2_3 O2_3 Zn2 116.6(4) . . ?
O1_3 C2_3 O2_3 123.4(7) . . ?
O1_3 C2_3 C1_3 118.9(6) . . ?
O2_3 C2_3 C1_3 117.7(7) . . ?
C4_3 C3_3 C1_3 113.9(7) . . ?
C4_3 C3_3 H3A_3 108.8 . . ?
C1_3 C3_3 H3A_3 108.8 . . ?
C4_3 C3_3 H3AB_3 108.8 . . ?
C1_3 C3_3 H3AB_3 108.8 . . ?
H3A_3 C3_3 H3AB_3 107.7 . . ?
C5_3 C4_3 C9_3 120.0 . . ?
C5_3 C4_3 C3_3 118.3(8) . . ?
C9_3 C4_3 C3_3 121.7(8) . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C7_3 C6_3 C5_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C6_3 C7_3 C8_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
C8_3 C7_3 H7_3 120.0 . . ?
C7_3 C8_3 C9_3 120.0 . . ?
C7_3 C8_3 H8_3 120.0 . . ?
C9_3 C8_3 H8_3 120.0 . . ?
C8_3 C9_3 C4_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C4_3 C9_3 H9_3 120.0 . . ?
C1_4 O1_4 Zn1 117.3(4) . . ?
O2_4 C1_4 O1_4 124.4(6) . . ?
O2_4 C1_4 C2_4 118.4(6) . . ?
O1_4 C1_4 C2_4 117.2(5) . . ?
C2_4 N1_4 Zn2 111.9(4) . 1_556 ?
C2_4 N1_4 H1_4 124.1 . . ?
Zn2 N1_4 H1_4 124.1 1_556 . ?
C1_4 O2_4 Zn2 116.7(4) . 1_556 ?
N1_4 C2_4 C3_4 112.2(6) . . ?
N1_4 C2_4 C1_4 108.3(5) . . ?
C3_4 C2_4 C1_4 112.6(6) . . ?
N1_4 C2_4 H2_4 107.9 . . ?
C3_4 C2_4 H2_4 107.9 . . ?
C1_4 C2_4 H2_4 107.9 . . ?
C2_4 C3_4 C4_4 115.2(7) . . ?
C2_4 C3_4 C4A_4 130.1(8) . . ?
C2_4 C3_4 H3A_4 108.5 . . ?
C4_4 C3_4 H3A_4 108.5 . . ?
C2_4 C3_4 H3B_4 108.5 . . ?
C4_4 C3_4 H3B_4 108.5 . . ?
H3A_4 C3_4 H3B_4 107.5 . . ?
C2_4 C3_4 H3C_4 104.8 . . ?
C4A_4 C3_4 H3C_4 104.8 . . ?
C2_4 C3_4 H3D_4 104.8 . . ?
C4A_4 C3_4 H3D_4 104.8 . . ?
H3C_4 C3_4 H3D_4 105.8 . . ?
C5_4 C4_4 C9_4 120.0 . . ?
C5_4 C4_4 C3_4 122.7(6) . . ?
C9_4 C4_4 C3_4 117.2(6) . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C7_4 C6_4 C5_4 120.0 . . ?
C7_4 C6_4 H6_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C6_4 C7_4 C8_4 120.0 . . ?
C6_4 C7_4 H7_4 120.0 . . ?
C8_4 C7_4 H7_4 120.0 . . ?
C7_4 C8_4 C9_4 120.0 . . ?
C7_4 C8_4 H8_4 120.0 . . ?
C9_4 C8_4 H8_4 120.0 . . ?
C8_4 C9_4 C4_4 120.0 . . ?
C8_4 C9_4 H9_4 120.0 . . ?
C4_4 C9_4 H9_4 120.0 . . ?
C9A_4 C4A_4 C5A_4 116(2) . . ?
C9A_4 C4A_4 C3_4 126.3(19) . . ?
C5A_4 C4A_4 C3_4 117.3(19) . . ?
C6A_4 C5A_4 C4A_4 121(3) . . ?
C6A_4 C5A_4 H5A_4 119.4 . . ?
C4A_4 C5A_4 H5A_4 119.4 . . ?
C5A_4 C6A_4 C7A_4 124(3) . . ?
C5A_4 C6A_4 H6A_4 118.1 . . ?
C7A_4 C6A_4 H6A_4 118.1 . . ?
C8A_4 C7A_4 C6A_4 113(3) . . ?
C8A_4 C7A_4 H7A_4 123.5 . . ?
C6A_4 C7A_4 H7A_4 123.5 . . ?
C9A_4 C8A_4 C7A_4 123(3) . . ?
C9A_4 C8A_4 H8A_4 118.3 . . ?
C7A_4 C8A_4 H8A_4 118.4 . . ?
C4A_4 C9A_4 C8A_4 120(3) . . ?
C4A_4 C9A_4 H9A_4 119.8 . . ?
C8A_4 C9A_4 H9A_4 119.8 . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069



