# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_11_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1856573'
loop_
_audit_author_name
_audit_author_address
'Jun-Feng Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2018-07-18 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H29 N4 O4 Zn'
_chemical_formula_weight         743.08

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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.366(2)
_cell_length_b                   24.779(4)
_cell_length_c                   11.2288(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.011(2)
_cell_angle_gamma                90
_cell_volume                     3997.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    2945
_cell_measurement_theta_min      4.886
_cell_measurement_theta_max      43.813

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16826
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.822
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6961
_reflns_number_gt                4453
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1731P)²+12.9129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6961
_refine_ls_number_parameters     526
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3028
_refine_ls_wR_factor_gt          0.2634
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3433(5) 0.3662(3) -0.4111(7) 0.0442(16) Uani 1 1 d . U . . .
H1 H 0.335282 0.328560 -0.393457 0.053 Uiso 1 1 d R U . . .
C2 C 0.2784(5) 0.3914(3) -0.4807(7) 0.0434(16) Uani 1 1 d . U . . .
H2 H 0.227692 0.371091 -0.513682 0.052 Uiso 1 1 d R U . . .
C3 C 0.2854(5) 0.4471(3) -0.5046(6) 0.0364(13) Uani 1 1 d . U . . .
C4 C 0.3635(5) 0.4729(3) -0.4595(6) 0.0373(14) Uani 1 1 d . U . . .
H4 H 0.373345 0.510479 -0.475581 0.045 Uiso 1 1 d R U . . .
C5 C 0.4272(5) 0.4446(3) -0.3917(6) 0.0382(14) Uani 1 1 d . U . . .
H5 H 0.481158 0.463283 -0.362867 0.046 Uiso 1 1 d R U . . .
C6 C 0.2135(5) 0.4758(3) -0.5720(6) 0.0341(13) Uani 1 1 d . U . . .
C7 C 0.1203(5) 0.4598(3) -0.5648(6) 0.0379(14) Uani 1 1 d . U . . .
H7 H 0.104637 0.428688 -0.518001 0.045 Uiso 1 1 d R U . . .
C8 C 0.0517(5) 0.4868(3) -0.6233(6) 0.0376(14) Uani 1 1 d . U . . .
H8 H -0.011637 0.474706 -0.617170 0.045 Uiso 1 1 d R U . . .
C9 C 0.0734(5) 0.5317(3) -0.6943(6) 0.0372(14) Uani 1 1 d . U . . .
C10 C 0.1649(5) 0.5483(3) -0.7014(7) 0.0408(15) Uani 1 1 d . U . . .
H10 H 0.180886 0.579027 -0.749385 0.049 Uiso 1 1 d R U . . .
C11 C 0.2335(5) 0.5207(3) -0.6420(6) 0.0364(14) Uani 1 1 d . U . . .
H11 H 0.296989 0.532489 -0.648510 0.044 Uiso 1 1 d R U . . .
C12 C 0.000000 0.6178(4) -0.750000 0.042(2) Uani 1 2 d S TU P . .
C13 C -0.0361(6) 0.6469(3) -0.8467(7) 0.0500(18) Uani 1 1 d . U . . .
H13 H -0.058729 0.627434 -0.914668 0.060 Uiso 1 1 d R U . . .
C14 C -0.0371(6) 0.7021(3) -0.8451(8) 0.0538(19) Uani 1 1 d . U . . .
H14 H -0.063548 0.721362 -0.911146 0.065 Uiso 1 1 d R U . . .
C15 C 0.000000 0.7314(5) -0.750000 0.052(2) Uani 1 2 d S TU P . .
C16 C 0.000000 0.7917(5) -0.750000 0.061(3) Uani 1 2 d S TU P . .
C17 C -0.0103(8) 0.8213(4) -0.8535(10) 0.080(2) Uani 1 1 d . U . . .
H17 H -0.015493 0.803276 -0.928774 0.096 Uiso 1 1 d R U . . .
C18 C -0.0118(8) 0.8776(4) -0.8473(11) 0.085(3) Uani 1 1 d . U . . .
H18 H -0.024859 0.896998 -0.919367 0.102 Uiso 1 1 d R U . . .
C19 C 0.3653(5) 0.3257(3) -0.1064(7) 0.0449(17) Uani 1 1 d D U . . .
C20 C 0.2939(5) 0.2942(3) -0.0325(7) 0.0465(16) Uani 1 1 d D U . . .
C21 C 0.2906(6) 0.2402(3) -0.0518(8) 0.0537(19) Uani 1 1 d . U . . .
H21 H 0.330758 0.224945 -0.111308 0.064 Uiso 1 1 d R U . . .
C22 C 0.2312(6) 0.2054(3) 0.0155(7) 0.0522(18) Uani 1 1 d . U . . .
H22 H 0.228905 0.167534 -0.001914 0.063 Uiso 1 1 d R U . . .
C23 C 0.1762(5) 0.2259(3) 0.1035(6) 0.0383(14) Uani 1 1 d . U . . .
C24 C 0.1771(4) 0.2829(3) 0.1237(6) 0.0379(14) Uani 1 1 d . U . . .
C25 C 0.2343(5) 0.3172(3) 0.0538(7) 0.0392(14) Uani 1 1 d . U . . .
C26 C 0.1197(6) 0.3074(3) 0.2089(8) 0.0530(18) Uani 1 1 d . U . . .
H26 H 0.080418 0.284907 0.257152 0.064 Uiso 1 1 d R U . . .
C27 C 0.1181(6) 0.3613(4) 0.2263(9) 0.064(2) Uani 1 1 d . U . . .
H27 H 0.078379 0.376286 0.286581 0.077 Uiso 1 1 d R U . . .
C28 C 0.1725(6) 0.3952(3) 0.1585(7) 0.0525(18) Uani 1 1 d . U . . .
H28 H 0.170463 0.433522 0.171507 0.063 Uiso 1 1 d R U . . .
C29 C 0.2275(5) 0.3753(3) 0.0752(7) 0.0402(15) Uani 1 1 d . U . . .
H29 H 0.264123 0.399413 0.027504 0.048 Uiso 1 1 d R U . . .
C30 C 0.1181(5) 0.1875(3) 0.1775(7) 0.0405(16) Uani 1 1 d . U . . .
C31 C 0.1521(8) 0.0933(5) 0.4176(11) 0.090(3) Uani 1 1 d . U . . .
H31 H 0.150153 0.131956 0.420682 0.108 Uiso 1 1 d R U . . .
C32 C 0.2176(8) 0.0677(4) 0.4861(11) 0.087(3) Uani 1 1 d . U . . .
H32 H 0.261595 0.088472 0.531162 0.104 Uiso 1 1 d R U . . .
C33 C 0.2226(6) 0.0129(3) 0.4862(8) 0.0557(18) Uani 1 1 d . U . . .
C34 C 0.1605(9) -0.0102(5) 0.4207(12) 0.100(3) Uani 1 1 d . U . . .
H34 H 0.156038 -0.048883 0.423377 0.120 Uiso 1 1 d R U . . .
C35 C 0.0977(9) 0.0174(5) 0.3509(11) 0.093(3) Uani 1 1 d . U . . .
H35 H 0.055354 -0.003753 0.304077 0.111 Uiso 1 1 d R U . . .
C36 C 0.2931(6) -0.0156(3) 0.5557(8) 0.0559(17) Uani 1 1 d . U . . .
C37A C 0.3297(14) 0.0076(8) 0.6549(17) 0.065(3) Uani 0.5 1 d . U P A 1
H37A H 0.305226 0.041296 0.683018 0.078 Uiso 0.5 1 d R U P A 1
C38A C 0.3929(14) -0.0212(8) 0.7240(18) 0.066(3) Uani 0.5 1 d . U P A 1
H38A H 0.418561 -0.003935 0.793115 0.079 Uiso 0.5 1 d R U P A 1
C37B C 0.3812(12) 0.0021(7) 0.5692(16) 0.057(3) Uani 0.5 1 d . U P A 2
H37B H 0.396935 0.036611 0.536102 0.069 Uiso 0.5 1 d R U P A 2
C38B C 0.4466(13) -0.0256(7) 0.6342(16) 0.059(3) Uani 0.5 1 d . U P A 2
H38B H 0.509417 -0.012385 0.633153 0.071 Uiso 0.5 1 d R U P A 2
C39 C 0.4313(6) -0.0706(3) 0.6858(8) 0.0544(17) Uani 1 1 d . U . . .
C40A C 0.4076(11) -0.0863(7) 0.5700(15) 0.052(3) Uani 0.5 1 d . U P A 1
H40A H 0.438086 -0.117221 0.536588 0.062 Uiso 0.5 1 d R U P A 1
C41A C 0.3413(11) -0.0607(6) 0.5051(15) 0.051(3) Uani 0.5 1 d . U P A 1
H41A H 0.326695 -0.072244 0.425662 0.061 Uiso 0.5 1 d R U P A 1
C40B C 0.3424(12) -0.0924(7) 0.6822(16) 0.057(3) Uani 0.5 1 d . U P A 2
H40B H 0.328194 -0.125012 0.724524 0.068 Uiso 0.5 1 d R U P A 2
C41B C 0.2733(12) -0.0649(7) 0.6192(15) 0.055(3) Uani 0.5 1 d . U P A 2
H41B H 0.210822 -0.078572 0.619184 0.066 Uiso 0.5 1 d R U P A 2
C42 C 0.500000 -0.1557(5) 0.750000 0.055(2) Uani 1 2 d S TU P . .
C43B C 0.4194(13) -0.1824(7) 0.7622(17) 0.059(3) Uani 0.5 1 d . U P A 2
H43B H 0.362653 -0.162703 0.774320 0.071 Uiso 0.5 1 d R U P A 2
C44B C 0.4215(12) -0.2386(7) 0.7589(16) 0.055(3) Uani 0.5 1 d . U P A 2
H44B H 0.362840 -0.256775 0.767216 0.067 Uiso 0.5 1 d R U P A 2
C45 C 0.500000 -0.2690(4) 0.750000 0.046(2) Uani 1 2 d S TU P . .
C46 C 0.500000 -0.3321(3) 0.750000 0.040(2) Uani 1 2 d S TU P A .
C47 C 0.429740 -0.3560(3) 0.750620 0.057(2) Uani 1 1 d R U . . .
H47 H 0.373040 -0.335560 0.752520 0.069 Uiso 1 1 d R U . A .
C48 C 0.4224(6) -0.4138(3) 0.7512(7) 0.0520(18) Uani 1 1 d . U . . .
H48 H 0.362807 -0.431372 0.749023 0.062 Uiso 1 1 d R U . . .
N1 N 0.4179(4) 0.3919(2) -0.3659(5) 0.0386(13) Uani 1 1 d . U . . .
N2 N 0.000000 0.5605(3) -0.750000 0.0441(19) Uani 1 2 d S TU P . .
N3 N 0.000000 0.9054(5) -0.750000 0.097(5) Uani 1 2 d S TU P . .
N4 N 0.0873(5) 0.0682(3) 0.3489(6) 0.0520(16) Uani 1 1 d . U . . .
N5 N 0.500000 -0.0981(4) 0.750000 0.065(3) Uani 1 2 d S TU P A .
N6 N 0.500000 -0.4427(4) 0.750000 0.0438(19) Uani 1 2 d S TU P . .
O1 O 0.3687(4) 0.3760(2) -0.1016(6) 0.0695(19) Uani 1 1 d . . . . .
O2 O 0.4161(4) 0.2990(2) -0.1705(5) 0.0531(14) Uani 1 1 d . . . . .
O3 O 0.0817(3) 0.14817(19) 0.1261(5) 0.0463(13) Uani 1 1 d . . . . .
O4 O 0.1103(4) 0.1959(2) 0.2862(5) 0.0551(15) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.35081(4) -0.250000 0.0342(4) Uani 1 2 d S T P . .
Zn2 Zn 0.000000 0.11568(4) 0.250000 0.0356(4) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(9) . ?
C1 C2 1.366(11) . ?
C1 H1 0.9599 . ?
C2 C3 1.411(10) . ?
C2 H2 0.9595 . ?
C3 C4 1.386(10) . ?
C3 C6 1.465(10) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9599 . ?
C5 N1 1.344(9) . ?
C5 H5 0.9596 . ?
C6 C11 1.392(9) . ?
C6 C7 1.398(9) . ?
C7 C8 1.361(10) . ?
C7 H7 0.9595 . ?
C8 C9 1.404(10) . ?
C8 H8 0.9601 . ?
C9 C10 1.380(10) . ?
C9 N2 1.418(8) . ?
C10 C11 1.373(10) . ?
C10 H10 0.9601 . ?
C11 H11 0.9601 . ?
C12 C13 1.403(9) 2_553 ?
C12 C13 1.403(9) . ?
C12 N2 1.419(13) . ?
C13 C14 1.368(11) . ?
C13 H13 0.9595 . ?
C14 C15 1.397(10) . ?
C14 H14 0.9600 . ?
C15 C16 1.492(17) . ?
C16 C17 1.383(12) . ?
C16 C17 1.383(12) 2_553 ?
C17 C18 1.397(14) . ?
C17 H17 0.9596 . ?
C18 N3 1.302(12) . ?
C18 H18 0.9596 . ?
C19 O2 1.222(8) . ?
C19 O1 1.249(9) . ?
C19 C20 1.533(9) . ?
C20 C21 1.357(11) . ?
C20 C25 1.413(10) . ?
C21 C22 1.428(11) . ?
C21 H21 0.9600 . ?
C22 C23 1.362(10) . ?
C22 H22 0.9601 . ?
C23 C24 1.432(10) . ?
C23 C30 1.514(10) . ?
C24 C26 1.402(10) . ?
C24 C25 1.418(9) . ?
C25 C29 1.464(10) . ?
C26 C27 1.350(12) . ?
C26 H26 0.9599 . ?
C27 C28 1.378(12) . ?
C27 H27 0.9601 . ?
C28 C29 1.320(11) . ?
C28 H28 0.9602 . ?
C29 H29 0.9599 . ?
C30 O4 1.243(9) . ?
C30 O3 1.248(9) . ?
C31 N4 1.359(13) . ?
C31 C32 1.371(14) . ?
C31 H31 0.9597 . ?
C32 C33 1.358(13) . ?
C32 H32 0.9597 . ?
C33 C34 1.290(14) . ?
C33 C36 1.461(12) . ?
C34 C35 1.379(15) . ?
C34 H34 0.9601 . ?
C35 N4 1.267(12) . ?
C35 H35 0.9599 . ?
C36 C37B 1.349(19) . ?
C36 C37A 1.36(2) . ?
C36 C41A 1.431(18) . ?
C36 C41B 1.441(18) . ?
C37A C38A 1.39(3) . ?
C37A H37A 0.9599 . ?
C38A C39 1.41(2) . ?
C38A H38A 0.9598 . ?
C37B C38B 1.37(2) . ?
C37B H37B 0.9603 . ?
C38B C39 1.276(19) . ?
C38B H38B 0.9601 . ?
C39 C40B 1.387(19) . ?
C39 N5 1.400(9) . ?
C39 C40A 1.399(18) . ?
C40A C41A 1.36(2) . ?
C40A H40A 0.9602 . ?
C41A H41A 0.9602 . ?
C40B C41B 1.40(2) . ?
C40B H40B 0.9597 . ?
C41B H41B 0.9596 . ?
C42 C43B 1.341(18) . ?
C42 C43B 1.341(18) 2_656 ?
C42 N5 1.426(15) . ?
C43B C44B 1.39(2) . ?
C43B H43B 0.9600 . ?
C44B C45 1.360(17) . ?
C44B H44B 0.9601 . ?
C45 C46 1.565(12) . ?
C46 C47 1.1705 . ?
C46 C47 1.1706 2_656 ?
C47 C48 1.436(10) . ?
C47 C47 2.0187 2_656 ?
C47 H47 0.9599 . ?
C48 N6 1.325(9) . ?
C48 H48 0.9603 . ?
N1 Zn1 2.029(6) 2_654 ?
N1 Zn1 2.029(6) . ?
N4 Zn2 2.047(7) . ?
O2 Zn1 1.974(5) 2_654 ?
O2 Zn1 1.974(5) . ?
O3 Zn2 1.990(5) . ?
Zn1 Zn1 0.0000 2_654 ?

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 C1 C2 122.9(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.5(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 116.0(7) . . ?
C4 C3 C6 122.4(6) . . ?
C2 C3 C6 121.5(6) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.1(7) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C11 C6 C7 117.2(7) . . ?
C11 C6 C3 122.2(6) . . ?
C7 C6 C3 120.5(6) . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 N2 122.2(6) . . ?
C8 C9 N2 119.0(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 121.6(7) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 118.9 . . ?
C13 C12 C13 118.1(10) 2_553 . ?
C13 C12 N2 120.9(5) 2_553 . ?
C13 C12 N2 120.9(5) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C14 117.3(11) . 2_553 ?
C14 C15 C16 121.3(5) . . ?
C14 C15 C16 121.3(5) 2_553 . ?
C17 C16 C17 115.8(13) . 2_553 ?
C17 C16 C15 122.1(6) . . ?
C17 C16 C15 122.1(6) 2_553 . ?
C16 C17 C18 119.4(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 124.6(11) . . ?
N3 C18 H18 117.9 . . ?
C17 C18 H18 117.4 . . ?
O2 C19 O1 122.9(7) . . ?
O2 C19 C20 116.3(6) . . ?
O1 C19 C20 120.8(6) . . ?
C21 C20 C25 119.1(7) . . ?
C21 C20 C19 116.1(7) . . ?
C25 C20 C19 124.8(7) . . ?
C20 C21 C22 122.0(7) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.4(7) . . ?
C22 C23 C30 119.0(7) . . ?
C24 C23 C30 122.5(6) . . ?
C26 C24 C25 117.4(7) . . ?
C26 C24 C23 122.0(6) . . ?
C25 C24 C23 120.6(6) . . ?
C20 C25 C24 119.3(7) . . ?
C20 C25 C29 123.3(6) . . ?
C24 C25 C29 117.4(6) . . ?
C27 C26 C24 122.4(8) . . ?
C27 C26 H26 118.8 . . ?
C24 C26 H26 118.7 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C25 121.6(7) . . ?
C28 C29 H29 119.4 . . ?
C25 C29 H29 119.0 . . ?
O4 C30 O3 123.2(7) . . ?
O4 C30 C23 118.9(7) . . ?
O3 C30 C23 117.9(7) . . ?
N4 C31 C32 125.2(10) . . ?
N4 C31 H31 117.2 . . ?
C32 C31 H31 117.5 . . ?
C33 C32 C31 119.9(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 114.0(10) . . ?
C34 C33 C36 124.6(9) . . ?
C32 C33 C36 121.4(9) . . ?
C33 C34 C35 123.7(11) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 H34 118.0 . . ?
N4 C35 C34 125.5(11) . . ?
N4 C35 H35 117.4 . . ?
C34 C35 H35 117.0 . . ?
C37A C36 C41A 117.9(12) . . ?
C37B C36 C41B 113.9(12) . . ?
C37B C36 C33 123.6(10) . . ?
C37A C36 C33 120.0(10) . . ?
C41A C36 C33 120.1(10) . . ?
C41B C36 C33 122.5(10) . . ?
C36 C37A C38A 119.5(16) . . ?
C36 C37A H37A 119.8 . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A C39 122.1(17) . . ?
C37A C38A H38A 118.3 . . ?
C39 C38A H38A 118.8 . . ?
C36 C37B C38B 122.7(16) . . ?
C36 C37B H37B 117.8 . . ?
C38B C37B H37B 119.3 . . ?
C39 C38B C37B 124.0(16) . . ?
C39 C38B H38B 117.8 . . ?
C37B C38B H38B 117.8 . . ?
C38B C39 C40B 119.1(12) . . ?
C38B C39 N5 122.6(11) . . ?
C40B C39 N5 118.3(10) . . ?
N5 C39 C40A 121.0(10) . . ?
N5 C39 C38A 122.9(10) . . ?
C40A C39 C38A 115.4(12) . . ?
C41A C40A C39 122.7(15) . . ?
C41A C40A H40A 118.9 . . ?
C39 C40A H40A 118.3 . . ?
C40A C41A C36 119.4(15) . . ?
C40A C41A H41A 120.9 . . ?
C36 C41A H41A 119.7 . . ?
C39 C40B C41B 118.6(15) . . ?
C39 C40B H40B 120.6 . . ?
C41B C40B H40B 120.8 . . ?
C40B C41B C36 121.6(15) . . ?
C40B C41B H41B 119.5 . . ?
C36 C41B H41B 118.9 . . ?
C43B C42 N5 119.6(9) . . ?
C43B C42 N5 119.6(9) 2_656 . ?
C42 C43B C44B 118.2(16) . . ?
C42 C43B H43B 119.7 . . ?
C44B C43B H43B 122.1 . . ?
C45 C44B C43B 125.0(16) . . ?
C45 C44B H44B 118.4 . . ?
C43B C44B H44B 116.6 . . ?
C44B C45 C46 123.6(8) . . ?
C44B C45 C46 123.6(8) 2_656 . ?
C47 C46 C47 119.2 . 2_656 ?
C47 C46 C45 120.422(6) . . ?
C47 C46 C45 120.426(5) 2_656 . ?
C46 C47 C48 124.6(3) . . ?
C46 C47 C47 30.4 . 2_656 ?
C48 C47 C47 94.2(3) . 2_656 ?
C46 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C47 C47 H47 148.1 2_656 . ?
N6 C48 C47 118.5(7) . . ?
N6 C48 H48 120.4 . . ?
C47 C48 H48 121.1 . . ?
C5 N1 C1 117.2(6) . . ?
C5 N1 Zn1 124.6(5) . 2_654 ?
C1 N1 Zn1 117.9(5) . 2_654 ?
C5 N1 Zn1 124.6(5) . . ?
C1 N1 Zn1 117.9(5) . . ?
Zn1 N1 Zn1 0.00(5) 2_654 . ?
C9 N2 C9 119.6(8) . 2_553 ?
C9 N2 C12 120.2(4) . . ?
C9 N2 C12 120.2(4) 2_553 . ?
C18 N3 C18 116.2(13) 2_553 . ?
C35 N4 C31 111.3(9) . . ?
C35 N4 Zn2 130.7(7) . . ?
C31 N4 Zn2 117.7(6) . . ?
C39 N5 C39 121.7(10) . 2_656 ?
C39 N5 C42 119.2(5) . . ?
C39 N5 C42 119.2(5) 2_656 . ?
C48 N6 C48 114.6(9) 2_656 . ?
C19 O2 Zn1 106.2(5) . 2_654 ?
C19 O2 Zn1 106.2(5) . . ?
Zn1 O2 Zn1 0.00(5) 2_654 . ?
C30 O3 Zn2 103.9(5) . . ?
Zn1 Zn1 O2 0(10) 2_654 . ?
Zn1 Zn1 O2 0(10) 2_654 2_654 ?
O2 Zn1 O2 98.8(3) . 2_654 ?
Zn1 Zn1 N1 0(10) 2_654 2_654 ?
O2 Zn1 N1 113.0(2) . 2_654 ?
O2 Zn1 N1 105.2(2) 2_654 2_654 ?
Zn1 Zn1 N1 0(10) 2_654 . ?
O2 Zn1 N1 105.2(2) . . ?
O2 Zn1 N1 113.0(2) 2_654 . ?
N1 Zn1 N1 119.8(3) 2_654 . ?
Zn1 Zn1 C19 0(10) 2_654 2_654 ?
O2 Zn1 C19 125.5(2) . 2_654 ?
O2 Zn1 C19 26.9(2) 2_654 2_654 ?
N1 Zn1 C19 94.9(2) 2_654 2_654 ?
N1 Zn1 C19 98.9(2) . 2_654 ?
O3 Zn2 O3 132.3(3) . 2 ?
O3 Zn2 N4 104.5(2) . . ?
O3 Zn2 N4 102.4(2) 2 . ?
O3 Zn2 N4 102.4(2) . 2 ?
O3 Zn2 N4 104.5(2) 2 2 ?
N4 Zn2 N4 109.9(4) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.5(12) . . . . ?
C1 C2 C3 C4 3.6(10) . . . . ?
C1 C2 C3 C6 -175.8(7) . . . . ?
C2 C3 C4 C5 -2.4(10) . . . . ?
C6 C3 C4 C5 177.0(6) . . . . ?
C3 C4 C5 N1 0.0(11) . . . . ?
C4 C3 C6 C11 30.5(10) . . . . ?
C2 C3 C6 C11 -150.2(7) . . . . ?
C4 C3 C6 C7 -147.3(7) . . . . ?
C2 C3 C6 C7 32.1(10) . . . . ?
C11 C6 C7 C8 -0.1(10) . . . . ?
C3 C6 C7 C8 177.8(7) . . . . ?
C6 C7 C8 C9 0.6(11) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C7 C8 C9 N2 -177.3(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
N2 C9 C10 C11 177.2(6) . . . . ?
C9 C10 C11 C6 -0.8(11) . . . . ?
C7 C6 C11 C10 0.2(10) . . . . ?
C3 C6 C11 C10 -177.6(6) . . . . ?
C13 C12 C13 C14 -1.0(6) 2_553 . . . ?
N2 C12 C13 C14 179.0(6) . . . . ?
C12 C13 C14 C15 2.1(12) . . . . ?
C13 C14 C15 C14 -1.0(6) . . . 2_553 ?
C13 C14 C15 C16 179.0(6) . . . . ?
C14 C15 C16 C17 -19.3(7) . . . . ?
C14 C15 C16 C17 160.7(7) 2_553 . . . ?
C14 C15 C16 C17 160.7(7) . . . 2_553 ?
C14 C15 C16 C17 -19.3(7) 2_553 . . 2_553 ?
C17 C16 C17 C18 -1.4(8) 2_553 . . . ?
C15 C16 C17 C18 178.6(8) . . . . ?
C16 C17 C18 N3 3.2(17) . . . . ?
O2 C19 C20 C21 -4.1(11) . . . . ?
O1 C19 C20 C21 174.5(8) . . . . ?
O2 C19 C20 C25 174.5(7) . . . . ?
O1 C19 C20 C25 -6.9(13) . . . . ?
C25 C20 C21 C22 -2.3(13) . . . . ?
C19 C20 C21 C22 176.4(8) . . . . ?
C20 C21 C22 C23 -0.9(13) . . . . ?
C21 C22 C23 C24 2.2(12) . . . . ?
C21 C22 C23 C30 -176.7(7) . . . . ?
C22 C23 C24 C26 177.2(8) . . . . ?
C30 C23 C24 C26 -4.1(11) . . . . ?
C22 C23 C24 C25 -0.2(10) . . . . ?
C30 C23 C24 C25 178.6(7) . . . . ?
C21 C20 C25 C24 4.2(11) . . . . ?
C19 C20 C25 C24 -174.4(7) . . . . ?
C21 C20 C25 C29 -175.4(8) . . . . ?
C19 C20 C25 C29 6.1(12) . . . . ?
C26 C24 C25 C20 179.5(7) . . . . ?
C23 C24 C25 C20 -3.0(11) . . . . ?
C26 C24 C25 C29 -0.9(10) . . . . ?
C23 C24 C25 C29 176.6(6) . . . . ?
C25 C24 C26 C27 -0.6(12) . . . . ?
C23 C24 C26 C27 -178.1(8) . . . . ?
C24 C26 C27 C28 1.2(15) . . . . ?
C26 C27 C28 C29 -0.2(14) . . . . ?
C27 C28 C29 C25 -1.4(12) . . . . ?
C20 C25 C29 C28 -178.5(8) . . . . ?
C24 C25 C29 C28 1.9(11) . . . . ?
C22 C23 C30 O4 140.7(8) . . . . ?
C24 C23 C30 O4 -38.0(10) . . . . ?
C22 C23 C30 O3 -38.1(10) . . . . ?
C24 C23 C30 O3 143.2(7) . . . . ?
N4 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 -1.6(17) . . . . ?
C31 C32 C33 C36 178.3(10) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C36 C33 C34 C35 -176.5(12) . . . . ?
C33 C34 C35 N4 -6(2) . . . . ?
C34 C33 C36 C37B 142.3(15) . . . . ?
C32 C33 C36 C37B -37.6(17) . . . . ?
C34 C33 C36 C37A -153.7(15) . . . . ?
C32 C33 C36 C37A 26.4(17) . . . . ?
C34 C33 C36 C41A 42.7(17) . . . . ?
C32 C33 C36 C41A -137.3(12) . . . . ?
C34 C33 C36 C41B -39.6(17) . . . . ?
C32 C33 C36 C41B 140.5(12) . . . . ?
C41A C36 C37A C38A -20(2) . . . . ?
C33 C36 C37A C38A 176.4(15) . . . . ?
C36 C37A C38A C39 10(3) . . . . ?
C41B C36 C37B C38B 2(2) . . . . ?
C33 C36 C37B C38B -179.6(14) . . . . ?
C36 C37B C38B C39 1(3) . . . . ?
C37B C38B C39 C40B -3(3) . . . . ?
C37B C38B C39 N5 179.0(14) . . . . ?
C37A C38A C39 N5 175.2(15) . . . . ?
C37A C38A C39 C40A 5(2) . . . . ?
N5 C39 C40A C41A 179.8(13) . . . . ?
C38A C39 C40A C41A -10(2) . . . . ?
C39 C40A C41A C36 0(2) . . . . ?
C37A C36 C41A C40A 15(2) . . . . ?
C33 C36 C41A C40A 178.9(12) . . . . ?
C38B C39 C40B C41B 2(2) . . . . ?
N5 C39 C40B C41B 179.4(13) . . . . ?
C39 C40B C41B C36 2(2) . . . . ?
C37B C36 C41B C40B -4(2) . . . . ?
C33 C36 C41B C40B 178.1(13) . . . . ?
C43B C42 C43B C44B -1.5(12) 2_656 . . . ?
N5 C42 C43B C44B 178.5(12) . . . . ?
C42 C43B C44B C45 3(3) . . . . ?
C43B C44B C45 C44B -1.7(13) . . . 2_656 ?
C43B C44B C45 C46 178.3(13) . . . . ?
C44B C45 C46 C47 4.7(9) . . . . ?
C44B C45 C46 C47 -175.3(9) 2_656 . . . ?
C44B C45 C46 C47 -175.3(9) . . . 2_656 ?
C44B C45 C46 C47 4.7(9) 2_656 . . 2_656 ?
C47 C46 C47 C48 0.3(4) 2_656 . . . ?
C45 C46 C47 C48 -179.7(4) . . . . ?
C45 C46 C47 C47 180.001(1) . . . 2_656 ?
C46 C47 C48 N6 -0.6(8) . . . . ?
C47 C47 C48 N6 -0.4(6) 2_656 . . . ?
C4 C5 N1 C1 1.2(10) . . . . ?
C4 C5 N1 Zn1 -171.8(5) . . . 2_654 ?
C4 C5 N1 Zn1 -171.8(5) . . . . ?
C2 C1 N1 C5 0.0(11) . . . . ?
C2 C1 N1 Zn1 173.5(6) . . . 2_654 ?
C2 C1 N1 Zn1 173.5(6) . . . . ?
C10 C9 N2 C9 140.7(7) . . . 2_553 ?
C8 C9 N2 C9 -43.4(5) . . . 2_553 ?
C10 C9 N2 C12 -39.3(7) . . . . ?
C8 C9 N2 C12 136.6(5) . . . . ?
C13 C12 N2 C9 -33.8(5) 2_553 . . . ?
C13 C12 N2 C9 146.3(5) . . . . ?
C13 C12 N2 C9 146.2(5) 2_553 . . 2_553 ?
C13 C12 N2 C9 -33.7(5) . . . 2_553 ?
C17 C18 N3 C18 -1.6(9) . . . 2_553 ?
C34 C35 N4 C31 5.3(18) . . . . ?
C34 C35 N4 Zn2 178.9(10) . . . . ?
C32 C31 N4 C35 -3.4(17) . . . . ?
C32 C31 N4 Zn2 -177.9(10) . . . . ?
C38B C39 N5 C39 33.8(12) . . . 2_656 ?
C40B C39 N5 C39 -143.8(12) . . . 2_656 ?
C40A C39 N5 C39 134.9(11) . . . 2_656 ?
C38A C39 N5 C39 -34.6(11) . . . 2_656 ?
C38B C39 N5 C42 -146.2(12) . . . . ?
C40B C39 N5 C42 36.1(12) . . . . ?
C40A C39 N5 C42 -45.1(11) . . . . ?
C38A C39 N5 C42 145.4(11) . . . . ?
C43B C42 N5 C39 -42.9(10) . . . . ?
C43B C42 N5 C39 137.1(10) 2_656 . . . ?
C43B C42 N5 C39 137.1(10) . . . 2_656 ?
C43B C42 N5 C39 -42.9(10) 2_656 . . 2_656 ?
C47 C48 N6 C48 0.2(3) . . . 2_656 ?
O1 C19 O2 Zn1 2.4(10) . . . 2_654 ?
C20 C19 O2 Zn1 -179.1(5) . . . 2_654 ?
O1 C19 O2 Zn1 2.4(10) . . . . ?
C20 C19 O2 Zn1 -179.1(5) . . . . ?
O4 C30 O3 Zn2 8.7(8) . . . . ?
C23 C30 O3 Zn2 -172.6(5) . . . . ?

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
C31 H31 O4 0.96 2.26 3.002(13) 133.1 .
C5 H5 N6 0.96 2.67 3.380(10) 131.7 1_564
C35 H35 N3 0.96 2.46 3.310(15) 147.1 1_546

_refine_diff_density_max         1.530
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1856574'
loop_
_audit_author_name
_audit_author_address
'Jun-Feng Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2018-07-18 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H32 Cd N4 O5'
_chemical_formula_sum            'C47 H32 Cd N4 O5'
_chemical_formula_weight         845.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.885(3)
_cell_length_b                   32.905(8)
_cell_length_c                   10.927(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.710(3)
_cell_angle_gamma                90
_cell_volume                     4224.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.148
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28900
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5517
_reflns_number_total             7050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²+17.5984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C44-C43
 1.38 with sigma of 0.02
3. Rigid bond restraints
 N4, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O5 \\sim C28: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H41)=Sof(O3A)=1-FVAR(1)
 Sof(H44)=Sof(O3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C41(H41)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82717(5) 0.06679(2) 0.56102(6) 0.0523(2) Uani 1 1 d . . . . .
N3 N 0.6772(5) 0.10456(18) 0.6002(6) 0.0482(15) Uani 1 1 d . . . . .
O4 O 1.0140(6) 0.0639(2) 0.5951(8) 0.092(2) Uani 1 1 d . . . . .
N2 N 0.1064(5) 0.26060(18) 0.5795(6) 0.0539(17) Uani 1 1 d . . . . .
C1 C -0.1955(6) 0.2266(2) 0.3431(7) 0.0460(17) Uani 1 1 d . . . . .
C2 C 0.2024(6) 0.2353(2) 0.5849(7) 0.0483(18) Uani 1 1 d . . . . .
C3 C -0.1429(6) 0.2006(2) 0.4343(7) 0.0459(17) Uani 1 1 d . . . . .
H3 H -0.1731 0.1748 0.4422 0.055 Uiso 1 1 calc R . . . .
O2 O 0.8158(5) 0.0969(2) 0.3643(6) 0.0763(19) Uani 1 1 d . . . . .
C4 C -0.0463(6) 0.2123(2) 0.5137(7) 0.0473(17) Uani 1 1 d . . . . .
H4 H -0.0139 0.1946 0.5754 0.057 Uiso 1 1 calc R . . . .
C5 C 0.0026(6) 0.2498(2) 0.5028(7) 0.0442(17) Uani 1 1 d . . . . .
C6 C -0.1475(6) 0.2650(2) 0.3348(8) 0.0522(19) Uani 1 1 d . . . . .
H6 H -0.1818 0.2833 0.2757 0.063 Uiso 1 1 calc R . . . .
C7 C 0.3944(6) 0.1849(2) 0.5934(7) 0.0451(17) Uani 1 1 d . . . . .
C8 C 0.5728(6) 0.0953(2) 0.5416(8) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.5629 0.0706 0.5000 0.065 Uiso 1 1 calc R . . . .
C9 C 0.1182(6) 0.3011(2) 0.6265(7) 0.0499(19) Uani 1 1 d . . . . .
C10 C 0.2253(6) 0.3627(2) 0.6599(8) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.2896 0.3777 0.6499 0.071 Uiso 1 1 calc R . . . .
O1 O 0.7086(6) 0.0434(2) 0.3824(6) 0.0737(18) Uani 1 1 d . . . . .
C11 C 0.1430(6) 0.3800(2) 0.7199(7) 0.0505(19) Uani 1 1 d . . . . .
C12 C 0.4815(6) 0.1196(2) 0.5394(7) 0.0515(19) Uani 1 1 d . . . . .
H12 H 0.4110 0.1111 0.4988 0.062 Uiso 1 1 calc R . . . .
C13 C 0.4919(6) 0.1577(2) 0.5979(7) 0.0477(17) Uani 1 1 d . . . . .
C14 C 0.5996(7) 0.1667(2) 0.6594(8) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.6116 0.1911 0.7024 0.066 Uiso 1 1 calc R . . . .
C15 C 0.3073(6) 0.1846(3) 0.4942(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.3126 0.1669 0.4289 0.064 Uiso 1 1 calc R . . . .
C16 C 0.2135(6) 0.3236(2) 0.6144(9) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.2705 0.3124 0.5753 0.071 Uiso 1 1 calc R . . . .
N4 N 0.8274(7) 0.0011(2) 0.6356(7) 0.068(2) Uani 1 1 d . U . . .
C17 C 0.6886(6) 0.1404(2) 0.6582(7) 0.0508(19) Uani 1 1 d . . . . .
H17 H 0.7600 0.1478 0.6994 0.061 Uiso 1 1 calc R . . . .
C18 C 0.0364(7) 0.3181(2) 0.6851(8) 0.056(2) Uani 1 1 d . . . . .
H18 H -0.0280 0.3030 0.6939 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0495(6) 0.2766(2) 0.4133(8) 0.057(2) Uani 1 1 d . . . . .
H19 H -0.0188 0.3023 0.4058 0.068 Uiso 1 1 calc R . . . .
C20 C 0.1547(6) 0.4219(2) 0.7700(8) 0.0509(19) Uani 1 1 d . U . . .
C21 C 0.0466(6) 0.3568(2) 0.7313(7) 0.0520(19) Uani 1 1 d . . . . .
H21 H -0.0109 0.3677 0.7704 0.062 Uiso 1 1 calc R . . . .
C22 C 0.3797(8) 0.2112(3) 0.6886(8) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.4361 0.2125 0.7575 0.088 Uiso 1 1 calc R . . . .
C23 C -0.2984(6) 0.2147(3) 0.2590(8) 0.057(2) Uani 1 1 d . . . . .
C24 C -0.3177(8) 0.2271(3) 0.1353(8) 0.072(3) Uani 1 1 d . . . . .
H24 H -0.2632 0.2426 0.1037 0.086 Uiso 1 1 calc R . . . .
C25 C 0.7379(8) 0.0720(3) 0.3204(8) 0.066(3) Uani 1 1 d . . . . .
C26 C 0.2859(8) 0.2354(3) 0.6855(9) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.2788 0.2520 0.7527 0.094 Uiso 1 1 calc R . . . .
O5 O 0.9701(7) 0.1167(3) 0.6945(8) 0.111(3) Uani 1 1 d . U . . .
C27 C 1.2353(9) 0.0639(4) 0.6869(12) 0.092(3) Uani 1 1 d . U . . .
H27 H 1.2033 0.0439 0.6322 0.110 Uiso 1 1 calc R . . . .
C28 C 1.0404(8) 0.0933(3) 0.6703(9) 0.069(2) Uani 1 1 d . U . . .
C29 C 0.9243(10) -0.0182(3) 0.6514(11) 0.090(3) Uani 1 1 d . U . . .
H29 H 0.9885 -0.0051 0.6316 0.108 Uiso 1 1 calc R . . . .
C30 C 0.0646(11) 0.4421(3) 0.8031(12) 0.101(4) Uani 1 1 d . . . . .
H30 H -0.0058 0.4293 0.7954 0.121 Uiso 1 1 calc R . . . .
C31 C 0.7166(9) 0.1072(4) 0.1163(10) 0.097(3) Uani 1 1 d . U . . .
H31 H 0.7835 0.1214 0.1432 0.117 Uiso 1 1 calc R . . . .
C32 C 0.6747(8) 0.0796(4) 0.1947(9) 0.078(3) Uani 1 1 d . U . . .
C33 C 0.2553(11) 0.4407(4) 0.8020(13) 0.102(4) Uani 1 1 d . U . . .
H33 H 0.3225 0.4279 0.7900 0.122 Uiso 1 1 calc R . . . .
C34 C 1.1642(8) 0.0947(3) 0.7204(8) 0.071(3) Uani 1 1 d . U . . .
C35 C 1.3498(14) 0.0617(5) 0.7308(16) 0.129(5) Uani 1 1 d . U . . .
H35 H 1.3952 0.0406 0.7096 0.155 Uiso 1 1 calc R . . . .
C36 C -0.3820(7) 0.1910(3) 0.2975(9) 0.080(3) Uani 1 1 d . . . . .
H36 H -0.3749 0.1819 0.3789 0.096 Uiso 1 1 calc R . . . .
C37 C -0.4164(10) 0.2166(4) 0.0602(11) 0.110(4) Uani 1 1 d . . . . .
H37 H -0.4272 0.2258 -0.0212 0.132 Uiso 1 1 calc R . . . .
C38 C 0.5116(12) 0.0657(5) 0.0356(13) 0.123(5) Uani 1 1 d . U . . .
H38 H 0.4429 0.0525 0.0100 0.148 Uiso 1 1 calc R . . . .
N1 N -0.4990(8) 0.1936(4) 0.0977(11) 0.125(4) Uani 1 1 d . . . . .
C39 C 0.7420(10) -0.0207(4) 0.6470(13) 0.105(4) Uani 1 1 d . U . . .
H39 H 0.6707 -0.0098 0.6184 0.126 Uiso 1 1 calc R . . . .
C40 C 0.5725(10) 0.0606(4) 0.1544(10) 0.095(3) Uani 1 1 d . U . . .
H40 H 0.5424 0.0435 0.2091 0.115 Uiso 1 1 calc R . . . .
C41 C 0.5586(11) 0.0909(6) -0.0395(13) 0.122(4) Uani 1 1 d . U . . .
H41 H 0.5838 0.0718 -0.0986 0.147 Uiso 0.38(2) 1 calc R . P A 2
C42 C 1.3876(12) 0.0889(5) 0.7987(14) 0.106(4) Uani 1 1 d . U . . .
C43 C 1.2126(11) 0.1227(5) 0.8000(12) 0.112(4) Uani 1 1 d D U . . .
H43 H 1.1686 0.1430 0.8286 0.135 Uiso 1 1 calc R . . . .
C44 C 1.3363(11) 0.1212(5) 0.8420(11) 0.108(4) Uani 1 1 d D U . . .
H44 H 1.3753 0.1407 0.8935 0.130 Uiso 0.62(2) 1 calc R . P A 1
C45 C 0.6583(10) 0.1136(5) -0.0020(12) 0.116(4) Uani 1 1 d . U . . .
H45 H 0.6843 0.1323 -0.0550 0.140 Uiso 1 1 calc R . . . .
C46 C -0.4770(9) 0.1809(5) 0.2124(14) 0.114(5) Uani 1 1 d . . . . .
H46 H -0.5297 0.1634 0.2394 0.136 Uiso 1 1 calc R . . . .
C60 C 0.2136(6) 0.2092(2) 0.4876(7) 0.0493(18) Uani 1 1 d . . . . .
H60 H 0.1576 0.2083 0.4183 0.059 Uiso 1 1 calc R . . . .
O3 O 0.5154(9) 0.0871(5) -0.1669(10) 0.090(5) Uani 0.62(2) 1 d . U P A 1
O3A O 0.4915(15) 0.1270(7) -0.1355(17) 0.086(8) Uani 0.38(2) 1 d . 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
Cd1 N3 2.266(6) . ?
Cd1 O4 2.197(7) . ?
Cd1 O2 2.352(6) . ?
Cd1 O1 2.357(6) . ?
Cd1 N4 2.310(7) . ?
Cd1 O5 2.638(9) . ?
N3 C8 1.343(9) . ?
N3 C17 1.335(9) . ?
O4 C28 1.278(12) . ?
N2 C2 1.406(9) . ?
N2 C5 1.427(9) . ?
N2 C9 1.428(9) . ?
C1 C3 1.388(10) . ?
C1 C6 1.397(11) . ?
C1 C23 1.467(10) . ?
C2 C26 1.364(10) . ?
C2 C60 1.390(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(10) . ?
O2 C25 1.273(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(10) . ?
C5 C19 1.391(10) . ?
C6 H6 0.9300 . ?
C6 C19 1.390(10) . ?
C7 C13 1.460(10) . ?
C7 C15 1.381(10) . ?
C7 C22 1.384(11) . ?
C8 H8 0.9300 . ?
C8 C12 1.344(11) . ?
C9 C16 1.376(11) . ?
C9 C18 1.363(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(11) . ?
C10 C16 1.379(11) . ?
O1 C25 1.241(11) . ?
C11 C20 1.480(10) . ?
C11 C21 1.399(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(10) . ?
C13 C14 1.384(10) . ?
C14 H14 0.9300 . ?
C14 C17 1.369(10) . ?
C15 H15 0.9300 . ?
C15 C60 1.369(10) . ?
C16 H16 0.9300 . ?
N4 C29 1.304(12) . ?
N4 C39 1.265(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C21 1.370(11) . ?
C19 H19 0.9300 . ?
C20 C30 1.355(14) . ?
C20 C33 1.344(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C26 1.366(12) . ?
C23 C24 1.398(12) . ?
C23 C36 1.379(12) . ?
C24 H24 0.9300 . ?
C24 C37 1.371(13) . ?
C25 C32 1.483(13) . ?
C26 H26 0.9300 . ?
O5 C28 1.194(12) . ?
C27 H27 0.9300 . ?
C27 C34 1.403(15) . ?
C27 C35 1.375(18) . ?
C28 C34 1.490(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(13) 2_646 ?
C30 C29 1.396(13) 2_656 ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.393(15) . ?
C31 C45 1.387(16) . ?
C32 C40 1.377(15) . ?
C33 H33 0.9300 . ?
C33 C39 1.386(15) 2_656 ?
C34 C43 1.336(15) . ?
C35 H35 0.9300 . ?
C35 C42 1.21(2) . ?
C36 H36 0.9300 . ?
C36 C46 1.390(14) . ?
C37 H37 0.9300 . ?
C37 N1 1.352(15) . ?
C38 H38 0.9300 . ?
C38 C40 1.397(17) . ?
C38 C41 1.345(18) . ?
N1 C46 1.310(16) . ?
C39 C33 1.386(15) 2_646 ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9800 . ?
C41 C45 1.408(18) . ?
C41 O3 1.414(17) . ?
C41 O3A 1.70(2) . ?
C42 C44 1.345(19) . ?
C42 O3 1.510(17) 1_656 ?
C42 O3A 1.83(3) 1_656 ?
C43 H43 0.9300 . ?
C43 C44 1.474(14) . ?
C44 H44 0.9300 . ?
C44 O3A 1.83(2) 1_656 ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C60 H60 0.9300 . ?
O3 C42 1.510(17) 1_454 ?
O3A C42 1.83(3) 1_454 ?

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
N3 Cd1 O2 90.2(2) . . ?
N3 Cd1 O1 87.0(2) . . ?
N3 Cd1 N4 113.9(3) . . ?
N3 Cd1 O5 90.8(2) . . ?
O4 Cd1 N3 142.7(3) . . ?
O4 Cd1 O2 95.2(3) . . ?
O4 Cd1 O1 126.0(3) . . ?
O4 Cd1 N4 87.3(3) . . ?
O4 Cd1 O5 51.9(3) . . ?
O2 Cd1 O1 55.7(2) . . ?
O2 Cd1 O5 100.7(3) . . ?
O1 Cd1 O5 156.3(3) . . ?
N4 Cd1 O2 135.5(3) . . ?
N4 Cd1 O1 87.4(3) . . ?
N4 Cd1 O5 114.9(3) . . ?
C8 N3 Cd1 118.8(5) . . ?
C17 N3 Cd1 123.2(5) . . ?
C17 N3 C8 116.5(6) . . ?
C28 O4 Cd1 102.7(6) . . ?
C2 N2 C5 120.1(6) . . ?
C2 N2 C9 120.1(6) . . ?
C5 N2 C9 118.2(5) . . ?
C3 C1 C6 117.4(7) . . ?
C3 C1 C23 121.9(7) . . ?
C6 C1 C23 120.7(7) . . ?
C26 C2 N2 121.3(7) . . ?
C26 C2 C60 118.3(7) . . ?
C60 C2 N2 120.3(6) . . ?
C1 C3 H3 119.4 . . ?
C4 C3 C1 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C25 O2 Cd1 90.7(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 N2 120.7(6) . . ?
C4 C5 C19 118.6(6) . . ?
C19 C5 N2 120.6(7) . . ?
C1 C6 H6 119.3 . . ?
C19 C6 C1 121.3(7) . . ?
C19 C6 H6 119.3 . . ?
C15 C7 C13 121.2(7) . . ?
C15 C7 C22 115.4(7) . . ?
C22 C7 C13 123.3(6) . . ?
N3 C8 H8 118.0 . . ?
N3 C8 C12 124.0(7) . . ?
C12 C8 H8 118.0 . . ?
C16 C9 N2 120.4(7) . . ?
C18 C9 N2 120.9(7) . . ?
C18 C9 C16 118.8(7) . . ?
C11 C10 H10 119.5 . . ?
C16 C10 H10 119.5 . . ?
C16 C10 C11 121.1(8) . . ?
C25 O1 Cd1 91.3(6) . . ?
C10 C11 C20 121.7(7) . . ?
C10 C11 C21 117.8(7) . . ?
C21 C11 C20 120.4(7) . . ?
C8 C12 H12 119.8 . . ?
C8 C12 C13 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C7 121.2(6) . . ?
C14 C13 C7 123.7(7) . . ?
C14 C13 C12 115.1(7) . . ?
C13 C14 H14 119.4 . . ?
C17 C14 C13 121.2(7) . . ?
C17 C14 H14 119.4 . . ?
C7 C15 H15 118.5 . . ?
C60 C15 C7 123.0(7) . . ?
C60 C15 H15 118.5 . . ?
C9 C16 C10 120.5(8) . . ?
C9 C16 H16 119.8 . . ?
C10 C16 H16 119.8 . . ?
C29 N4 Cd1 117.2(7) . . ?
C39 N4 Cd1 127.4(7) . . ?
C39 N4 C29 114.6(9) . . ?
N3 C17 C14 122.7(7) . . ?
N3 C17 H17 118.7 . . ?
C14 C17 H17 118.7 . . ?
C9 C18 H18 119.2 . . ?
C9 C18 C21 121.7(8) . . ?
C21 C18 H18 119.2 . . ?
C5 C19 H19 119.9 . . ?
C6 C19 C5 120.2(7) . . ?
C6 C19 H19 119.9 . . ?
C30 C20 C11 121.4(8) . . ?
C33 C20 C11 123.7(8) . . ?
C33 C20 C30 114.3(9) . . ?
C11 C21 H21 119.9 . . ?
C18 C21 C11 120.2(7) . . ?
C18 C21 H21 119.9 . . ?
C7 C22 H22 118.6 . . ?
C26 C22 C7 122.8(7) . . ?
C26 C22 H22 118.6 . . ?
C24 C23 C1 121.8(7) . . ?
C36 C23 C1 122.1(8) . . ?
C36 C23 C24 116.1(8) . . ?
C23 C24 H24 119.8 . . ?
C37 C24 C23 120.3(9) . . ?
C37 C24 H24 119.8 . . ?
O2 C25 C32 118.6(10) . . ?
O1 C25 O2 122.0(8) . . ?
O1 C25 C32 119.2(10) . . ?
C2 C26 C22 120.7(8) . . ?
C2 C26 H26 119.7 . . ?
C22 C26 H26 119.7 . . ?
C28 O5 Cd1 83.7(7) . . ?
C34 C27 H27 118.3 . . ?
C35 C27 H27 118.3 . . ?
C35 C27 C34 123.4(13) . . ?
O4 C28 C34 113.1(9) . . ?
O5 C28 O4 121.2(9) . . ?
O5 C28 C34 125.7(11) . . ?
N4 C29 H29 118.8 . . ?
N4 C29 C30 122.4(11) . 2_646 ?
C30 C29 H29 118.8 2_646 . ?
C20 C30 C29 121.2(10) . 2_656 ?
C20 C30 H30 119.4 . . ?
C29 C30 H30 119.4 2_656 . ?
C32 C31 H31 120.1 . . ?
C45 C31 H31 120.1 . . ?
C45 C31 C32 119.8(11) . . ?
C31 C32 C25 120.0(10) . . ?
C40 C32 C25 121.3(10) . . ?
C40 C32 C31 118.7(9) . . ?
C20 C33 H33 120.3 . . ?
C20 C33 C39 119.5(11) . 2_656 ?
C39 C33 H33 120.3 2_656 . ?
C27 C34 C28 118.8(10) . . ?
C43 C34 C27 116.8(11) . . ?
C43 C34 C28 124.3(12) . . ?
C27 C35 H35 122.2 . . ?
C42 C35 C27 115.6(17) . . ?
C42 C35 H35 122.2 . . ?
C23 C36 H36 120.6 . . ?
C23 C36 C46 118.8(10) . . ?
C46 C36 H36 120.6 . . ?
C24 C37 H37 118.1 . . ?
N1 C37 C24 123.8(11) . . ?
N1 C37 H37 118.1 . . ?
C40 C38 H38 122.0 . . ?
C41 C38 H38 122.0 . . ?
C41 C38 C40 115.9(13) . . ?
C46 N1 C37 114.8(9) . . ?
N4 C39 C33 126.1(11) . 2_646 ?
N4 C39 H39 116.9 . . ?
C33 C39 H39 116.9 2_646 . ?
C32 C40 C38 123.3(12) . . ?
C32 C40 H40 118.3 . . ?
C38 C40 H40 118.3 . . ?
C38 C41 H41 101.8 . . ?
C38 C41 C45 123.8(13) . . ?
C38 C41 O3 115.1(14) . . ?
C38 C41 O3A 127.4(13) . . ?
C45 C41 H41 101.8 . . ?
C45 C41 O3 119.8(12) . . ?
C45 C41 O3A 96.0(13) . . ?
O3A C41 H41 101.8 . . ?
C35 C42 C44 131.1(16) . . ?
C35 C42 O3 113.0(16) . 1_656 ?
C35 C42 O3A 156.5(16) . 1_656 ?
C44 C42 O3 115.8(14) . 1_656 ?
C44 C42 O3A 68.6(12) . 1_656 ?
C34 C43 H43 120.3 . . ?
C34 C43 C44 119.3(13) . . ?
C44 C43 H43 120.3 . . ?
C42 C44 C43 113.6(12) . . ?
C42 C44 H44 123.2 . . ?
C42 C44 O3A 68.2(12) . 1_656 ?
C43 C44 H44 123.2 . . ?
C43 C44 O3A 167.1(12) . 1_656 ?
C31 C45 C41 118.1(13) . . ?
C31 C45 H45 120.9 . . ?
C41 C45 H45 120.9 . . ?
C36 C46 H46 117.0 . . ?
N1 C46 C36 126.0(11) . . ?
N1 C46 H46 117.0 . . ?
C2 C60 H60 120.1 . . ?
C15 C60 C2 119.8(6) . . ?
C15 C60 H60 120.1 . . ?
C41 O3 C42 116.4(12) . 1_454 ?
C41 O3A C42 89.4(12) . 1_454 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N3 C8 C12 -167.2(7) . . . . ?
Cd1 N3 C17 C14 166.3(6) . . . . ?
Cd1 O4 C28 O5 -7.6(12) . . . . ?
Cd1 O4 C28 C34 172.9(6) . . . . ?
Cd1 O2 C25 O1 -6.2(9) . . . . ?
Cd1 O2 C25 C32 169.2(7) . . . . ?
Cd1 O1 C25 O2 6.2(9) . . . . ?
Cd1 O1 C25 C32 -169.2(8) . . . . ?
Cd1 N4 C29 C30 179.5(10) . . . 2_646 ?
Cd1 N4 C39 C33 -176.5(11) . . . 2_646 ?
Cd1 O5 C28 O4 6.2(10) . . . . ?
Cd1 O5 C28 C34 -174.4(10) . . . . ?
N3 C8 C12 C13 1.6(13) . . . . ?
O4 C28 C34 C27 -3.2(13) . . . . ?
O4 C28 C34 C43 179.6(10) . . . . ?
N2 C2 C26 C22 -178.8(9) . . . . ?
N2 C2 C60 C15 -179.8(8) . . . . ?
N2 C5 C19 C6 176.7(7) . . . . ?
N2 C9 C16 C10 -179.9(7) . . . . ?
N2 C9 C18 C21 179.7(7) . . . . ?
C1 C3 C4 C5 -1.7(11) . . . . ?
C1 C6 C19 C5 -0.4(13) . . . . ?
C1 C23 C24 C37 -178.0(11) . . . . ?
C1 C23 C36 C46 -179.7(11) . . . . ?
C2 N2 C5 C4 53.8(11) . . . . ?
C2 N2 C5 C19 -124.5(8) . . . . ?
C2 N2 C9 C16 35.7(11) . . . . ?
C2 N2 C9 C18 -143.6(8) . . . . ?
C3 C1 C6 C19 1.3(12) . . . . ?
C3 C1 C23 C24 -144.3(9) . . . . ?
C3 C1 C23 C36 36.1(12) . . . . ?
C3 C4 C5 N2 -175.7(7) . . . . ?
C3 C4 C5 C19 2.5(11) . . . . ?
O2 C25 C32 C31 14.6(15) . . . . ?
O2 C25 C32 C40 -163.3(10) . . . . ?
C4 C5 C19 C6 -1.5(12) . . . . ?
C5 N2 C2 C26 -155.1(9) . . . . ?
C5 N2 C2 C60 24.0(12) . . . . ?
C5 N2 C9 C16 -130.1(8) . . . . ?
C5 N2 C9 C18 50.6(11) . . . . ?
C6 C1 C3 C4 -0.3(11) . . . . ?
C6 C1 C23 C24 36.5(12) . . . . ?
C6 C1 C23 C36 -143.0(9) . . . . ?
C7 C13 C14 C17 -178.4(8) . . . . ?
C7 C15 C60 C2 -1.2(13) . . . . ?
C7 C22 C26 C2 -1.8(18) . . . . ?
C8 N3 C17 C14 0.3(12) . . . . ?
C8 C12 C13 C7 178.2(8) . . . . ?
C8 C12 C13 C14 -2.3(12) . . . . ?
C9 N2 C2 C26 39.4(13) . . . . ?
C9 N2 C2 C60 -141.5(8) . . . . ?
C9 N2 C5 C4 -140.5(8) . . . . ?
C9 N2 C5 C19 41.3(11) . . . . ?
C9 C18 C21 C11 -0.5(12) . . . . ?
C10 C11 C20 C30 164.7(10) . . . . ?
C10 C11 C20 C33 -24.6(14) . . . . ?
C10 C11 C21 C18 0.8(12) . . . . ?
O1 C25 C32 C31 -169.9(10) . . . . ?
O1 C25 C32 C40 12.2(16) . . . . ?
C11 C10 C16 C9 1.0(13) . . . . ?
C11 C20 C30 C29 -179.0(10) . . . 2_656 ?
C11 C20 C33 C39 -177.3(11) . . . 2_656 ?
C12 C13 C14 C17 2.1(12) . . . . ?
C13 C7 C15 C60 178.8(8) . . . . ?
C13 C7 C22 C26 -177.2(10) . . . . ?
C13 C14 C17 N3 -1.1(13) . . . . ?
C15 C7 C13 C12 -29.4(12) . . . . ?
C15 C7 C13 C14 151.1(8) . . . . ?
C15 C7 C22 C26 -0.1(15) . . . . ?
C16 C9 C18 C21 0.4(12) . . . . ?
C16 C10 C11 C20 179.5(8) . . . . ?
C16 C10 C11 C21 -1.0(12) . . . . ?
C17 N3 C8 C12 -0.5(12) . . . . ?
C18 C9 C16 C10 -0.6(12) . . . . ?
C20 C11 C21 C18 -179.8(7) . . . . ?
C21 C11 C20 C30 -14.7(13) . . . . ?
C21 C11 C20 C33 156.1(10) . . . . ?
C22 C7 C13 C12 147.6(9) . . . . ?
C22 C7 C13 C14 -31.9(13) . . . . ?
C22 C7 C15 C60 1.6(12) . . . . ?
C23 C1 C3 C4 -179.4(7) . . . . ?
C23 C1 C6 C19 -179.5(8) . . . . ?
C23 C24 C37 N1 -1(2) . . . . ?
C23 C36 C46 N1 -4(2) . . . . ?
C24 C23 C36 C46 0.7(16) . . . . ?
C24 C37 N1 C46 -2(2) . . . . ?
C25 C32 C40 C38 -177.9(12) . . . . ?
C26 C2 C60 C15 -0.7(13) . . . . ?
O5 C28 C34 C27 177.4(11) . . . . ?
O5 C28 C34 C43 0.1(17) . . . . ?
C27 C34 C43 C44 3.4(17) . . . . ?
C27 C35 C42 C44 2(3) . . . . ?
C27 C35 C42 O3 -174.1(11) . . . 1_656 ?
C27 C35 C42 O3A -141(3) . . . 1_656 ?
C28 C34 C43 C44 -179.3(10) . . . . ?
C29 N4 C39 C33 14(2) . . . 2_646 ?
C30 C20 C33 C39 -6.0(18) . . . 2_656 ?
C31 C32 C40 C38 4(2) . . . . ?
C32 C31 C45 C41 -1(2) . . . . ?
C33 C20 C30 C29 9.4(18) . . . 2_656 ?
C34 C27 C35 C42 -2(2) . . . . ?
C34 C43 C44 C42 -3.7(18) . . . . ?
C34 C43 C44 O3A 92(7) . . . 1_656 ?
C35 C27 C34 C28 -178.0(12) . . . . ?
C35 C27 C34 C43 -0.6(18) . . . . ?
C35 C42 C44 C43 1(2) . . . . ?
C35 C42 C44 O3A -165(2) . . . 1_656 ?
C36 C23 C24 C37 1.6(16) . . . . ?
C37 N1 C46 C36 4(2) . . . . ?
C38 C41 C45 C31 5(3) . . . . ?
C38 C41 O3 C42 51(2) . . . 1_454 ?
C38 C41 O3A C42 -52(2) . . . 1_454 ?
C39 N4 C29 C30 -10.0(18) . . . 2_646 ?
C40 C38 C41 C45 -5(3) . . . . ?
C40 C38 C41 O3 162.8(14) . . . . ?
C40 C38 C41 O3A -136.7(17) . . . . ?
C41 C38 C40 C32 0(2) . . . . ?
C45 C31 C32 C25 178.8(12) . . . . ?
C45 C31 C32 C40 -3.3(19) . . . . ?
C45 C41 O3 C42 -140.7(16) . . . 1_454 ?
C45 C41 O3A C42 166.6(12) . . . 1_454 ?
C60 C2 C26 C22 2.1(15) . . . . ?
O3 C41 C45 C31 -161.5(15) . . . . ?
O3 C42 C44 C43 176.7(10) 1_656 . . . ?
O3A C41 C45 C31 149.0(15) . . . . ?
O3A C42 C44 C43 166.1(13) 1_656 . . . ?

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

data_zzy_4_bpdc_293k_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1856575'
loop_
_audit_author_name
_audit_author_address
'Jun-Feng Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2018-07-18 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H40 N4 O8 Zn2'
_chemical_formula_sum            'C61 H40 N4 O8 Zn2'
_chemical_formula_weight         1087.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.040(5)
_cell_length_b                   27.239(17)
_cell_length_c                   25.707(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.818(8)
_cell_angle_gamma                90
_cell_volume                     5577(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.329
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         1.696
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9851
_reflns_number_total             12649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+11.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C18(H18), C20(H20), C28(H28), C35(H35), C36(H36), C37(H37),
 C38(H38), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C49(H49), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C66(H66), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C76(H76),
  C77(H77), C81(H81), C84(H84), C86(H86), C9(H9), C11(H11), C12(H12), C13(H13),
 C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38417(5) 0.46807(2) 0.02357(2) 0.02522(12) Uani 1 1 d . . . . .
Zn2 Zn -0.74461(6) 0.89528(2) 0.05584(2) 0.03170(13) Uani 1 1 d . . . . .
O1 O 0.2896(4) 0.53536(11) 0.02763(13) 0.0451(8) Uani 1 1 d . . . . .
N2 N 0.2310(4) 0.42936(12) 0.06337(13) 0.0303(7) Uani 1 1 d . . . . .
O0AA O 0.2695(4) 0.46236(13) -0.05245(11) 0.0474(8) Uani 1 1 d . . . . .
O3AA O -0.5798(4) 0.84394(11) 0.07206(12) 0.0437(7) Uani 1 1 d . . . . .
O6 O -0.4522(5) 0.89006(11) 0.02108(13) 0.0533(9) Uani 1 1 d . . . . .
C10 C 0.0077(5) 0.37034(15) 0.10891(16) 0.0333(9) Uani 1 1 d . . . . .
N0AA N -0.4570(5) 0.24936(13) 0.19367(15) 0.0439(9) Uani 1 1 d . . . . .
C1AA C -0.0439(5) 0.64670(15) 0.03848(17) 0.0362(9) Uani 1 1 d . . . . .
H1AA H -0.1500 0.6398 0.0472 0.043 Uiso 1 1 calc R . . . .
C15 C -0.1123(5) 0.33919(15) 0.13069(16) 0.0349(9) Uani 1 1 d . . . . .
C17 C 0.2215(5) 0.61812(14) 0.02116(16) 0.0326(8) Uani 1 1 d . . . . .
C18 C -0.0314(5) 0.41817(15) 0.09292(18) 0.0388(10) Uani 1 1 d . . . . .
H18 H -0.1355 0.4313 0.0972 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3232(5) 0.48355(15) -0.08929(15) 0.0331(9) Uani 1 1 d . . . . .
C20 C 0.0810(5) 0.44588(15) 0.07120(17) 0.0369(9) Uani 1 1 d . . . . .
H20 H 0.0518 0.4779 0.0613 0.044 Uiso 1 1 calc R . . . .
C21 C -0.4667(5) 0.85176(16) 0.04364(16) 0.0366(9) Uani 1 1 d . . . . .
C22 C -0.3488(5) 0.81039(15) 0.03834(17) 0.0374(9) Uani 1 1 d . . . . .
C24 C -0.5599(5) 0.26775(15) 0.22968(16) 0.0374(9) Uani 1 1 d . . . . .
C25 C 0.2443(5) 0.47080(16) -0.14331(16) 0.0364(9) Uani 1 1 d . . . . .
C26 C -0.3417(5) 0.27948(15) 0.17347(16) 0.0359(9) Uani 1 1 d . . . . .
C27 C -0.5309(6) 0.10475(16) 0.14130(17) 0.0404(10) Uani 1 1 d . . . . .
C28 C 0.0674(5) 0.60963(15) 0.03612(17) 0.0351(9) Uani 1 1 d . . . . .
H28 H 0.0383 0.5779 0.0448 0.042 Uiso 1 1 calc R . . . .
C29 C -0.1233(5) 0.73471(15) 0.03064(18) 0.0398(10) Uani 1 1 d . . . . .
C30 C 0.3336(5) 0.57664(15) 0.01377(15) 0.0316(8) Uani 1 1 d . . . . .
C31 C -0.0019(5) 0.69485(15) 0.02809(17) 0.0373(9) Uani 1 1 d . . . . .
C32 C -0.4797(5) 0.20052(15) 0.17581(17) 0.0389(10) Uani 1 1 d . . . . .
C33 C -0.7652(6) 0.30630(18) 0.29763(18) 0.0444(11) Uani 1 1 d . . . . .
C35 C -1.1140(6) 0.32436(17) 0.37685(19) 0.0456(11) Uani 1 1 d . . . . .
H35 H -1.2052 0.3065 0.3854 0.055 Uiso 1 1 calc R . . . .
C36 C 0.1650(6) 0.35440(17) 0.1011(2) 0.0477(12) Uani 1 1 d . . . . .
H36 H 0.1997 0.3229 0.1114 0.057 Uiso 1 1 calc R . . . .
C37 C -0.9581(6) 0.39302(16) 0.38445(19) 0.0442(11) Uani 1 1 d . . . . .
H37 H -0.9383 0.4245 0.3978 0.053 Uiso 1 1 calc R . . . .
C38 C -0.2148(6) 0.81612(16) 0.01163(19) 0.0438(11) Uani 1 1 d . . . . .
H38 H -0.1987 0.8461 -0.0044 0.053 Uiso 1 1 calc R . . . .
C39 C -0.8763(6) 0.32828(17) 0.33224(17) 0.0432(10) Uani 1 1 d . . . . .
C41 C 0.0437(6) 0.42985(17) -0.29893(17) 0.0450(11) Uani 1 1 d . . . . .
C42 C -1.0146(6) 0.30290(18) 0.34507(19) 0.0493(12) Uani 1 1 d . . . . .
H42 H -1.0386 0.2715 0.3320 0.059 Uiso 1 1 calc R . . . .
C43 C 0.2696(5) 0.38419(17) 0.07866(19) 0.0445(11) Uani 1 1 d . . . . .
H43 H 0.3745 0.3721 0.0738 0.053 Uiso 1 1 calc R . . . .
C44 C -0.4940(8) 0.18918(18) 0.12413(19) 0.0583(14) Uani 1 1 d . . . . .
H44 H -0.4870 0.2140 0.0997 0.070 Uiso 1 1 calc R . . . .
C45 C -0.7260(6) 0.2563(2) 0.2240(2) 0.0574(14) Uani 1 1 d . . . . .
H45 H -0.7711 0.2358 0.1968 0.069 Uiso 1 1 calc R . . . .
C46 C -0.5700(6) 0.05456(16) 0.12268(17) 0.0409(10) Uani 1 1 d . . . . .
C47 C 0.2758(7) 0.49827(18) -0.18520(18) 0.0511(12) Uani 1 1 d . . . . .
H47 H 0.3445 0.5258 -0.1796 0.061 Uiso 1 1 calc R . . . .
C48 C 0.1102(6) 0.44467(17) -0.24468(17) 0.0460(11) Uani 1 1 d . . . . .
C49 C -0.2538(6) 0.35825(17) 0.1486(2) 0.0553(14) Uani 1 1 d . . . . .
H49 H -0.2729 0.3919 0.1466 0.066 Uiso 1 1 calc R . . . .
C52 C 0.1461(7) 0.4299(2) -0.15259(17) 0.0552(14) Uani 1 1 d . . . . .
H52 H 0.1221 0.4109 -0.1245 0.066 Uiso 1 1 calc R . . . .
C54 C -0.5956(6) 0.31674(19) 0.30323(19) 0.0488(12) Uani 1 1 d . . . . .
H54 H -0.5498 0.3376 0.3301 0.059 Uiso 1 1 calc R . . . .
C55 C 0.1556(6) 0.70311(16) 0.0146(2) 0.0470(12) Uani 1 1 d . . . . .
H55 H 0.1882 0.7351 0.0082 0.056 Uiso 1 1 calc R . . . .
C57 C -0.1043(6) 0.77899(16) 0.00789(19) 0.0448(11) Uani 1 1 d . . . . .
H57 H -0.0140 0.7840 -0.0106 0.054 Uiso 1 1 calc R . . . .
C58 C -0.3658(6) 0.32878(18) 0.1691(2) 0.0540(13) Uani 1 1 d . . . . .
H58 H -0.4605 0.3427 0.1802 0.065 Uiso 1 1 calc R . . . .
C60 C 0.2649(5) 0.66559(16) 0.01034(19) 0.0420(10) Uani 1 1 d . . . . .
H60 H 0.3693 0.6720 0.0001 0.050 Uiso 1 1 calc R . . . .
C61 C -0.8493(6) 0.37430(18) 0.3535(2) 0.0496(12) Uani 1 1 d . . . . .
H61 H -0.7570 0.3926 0.3467 0.060 Uiso 1 1 calc R . . . .
C63 C -0.0939(6) 0.28969(17) 0.1337(2) 0.0579(15) Uani 1 1 d . . . . .
H63 H -0.0022 0.2753 0.1212 0.069 Uiso 1 1 calc R . . . .
C64 C -0.5185(8) 0.14198(17) 0.10740(19) 0.0560(14) Uani 1 1 d . . . . .
H64 H -0.5269 0.1352 0.0717 0.067 Uiso 1 1 calc R . . . .
C66 C -0.8274(6) 0.2748(2) 0.2579(2) 0.0608(15) Uani 1 1 d . . . . .
H66 H -0.9400 0.2658 0.2540 0.073 Uiso 1 1 calc R . . . .
C68 C 0.0831(7) 0.4166(2) -0.20237(19) 0.0605(15) Uani 1 1 d . . . . .
H68 H 0.0204 0.3879 -0.2078 0.073 Uiso 1 1 calc R . . . .
C70 C -0.2051(6) 0.26035(17) 0.1544(2) 0.0569(14) Uani 1 1 d . . . . .
H70 H -0.1877 0.2266 0.1557 0.068 Uiso 1 1 calc R . . . .
C71 C -0.4946(6) 0.29734(19) 0.27045(18) 0.0480(12) Uani 1 1 d . . . . .
H71 H -0.3802 0.3042 0.2757 0.058 Uiso 1 1 calc R . . . .
C72 C -0.2566(7) 0.72900(18) 0.0591(3) 0.0709(19) Uani 1 1 d . . . . .
H72 H -0.2698 0.6996 0.0764 0.085 Uiso 1 1 calc R . . . .
C73 C 0.0369(7) 0.38133(18) -0.31316(19) 0.0537(13) Uani 1 1 d . . . . .
H73 H 0.0707 0.3575 -0.2880 0.064 Uiso 1 1 calc R . . . .
C76 C -0.0090(9) 0.4639(2) -0.33662(19) 0.0690(17) Uani 1 1 d . . . . .
H76 H -0.0063 0.4970 -0.3278 0.083 Uiso 1 1 calc R . . . .
C77 C 0.2085(7) 0.48619(19) -0.23516(18) 0.0563(14) Uani 1 1 d . . . . .
H77 H 0.2289 0.5061 -0.2630 0.068 Uiso 1 1 calc R . . . .
C81 C -0.3686(7) 0.76625(18) 0.0620(3) 0.0688(18) Uani 1 1 d . . . . .
H81 H -0.4594 0.7615 0.0803 0.083 Uiso 1 1 calc R . . . .
C84 C -0.5171(9) 0.11608(18) 0.1933(2) 0.0652(16) Uani 1 1 d . . . . .
H84 H -0.5268 0.0913 0.2176 0.078 Uiso 1 1 calc R . . . .
C86 C -0.4894(8) 0.16303(19) 0.2106(2) 0.0650(16) Uani 1 1 d . . . . .
H86 H -0.4769 0.1696 0.2464 0.078 Uiso 1 1 calc R . . . .
C9 C -0.6033(8) -0.03112(17) 0.1351(2) 0.0586(14) Uani 1 1 d . . . . .
H9 H -0.5905 -0.0577 0.1580 0.070 Uiso 1 1 calc R . . . .
C11 C -0.5516(8) 0.01422(18) 0.1541(2) 0.0627(15) Uani 1 1 d . . . . .
H11 H -0.5034 0.0174 0.1889 0.075 Uiso 1 1 calc R . . . .
C12 C -0.6381(10) 0.0459(2) 0.0718(2) 0.078(2) Uani 1 1 d . . . . .
H12 H -0.6522 0.0717 0.0479 0.093 Uiso 1 1 calc R . . . .
C13 C -0.6852(10) -0.0002(2) 0.0558(2) 0.082(2) Uani 1 1 d . . . . .
H13 H -0.7315 -0.0047 0.0210 0.098 Uiso 1 1 calc R . . . .
N2AA N -0.6688(5) -0.03888(12) 0.08708(14) 0.0396(8) Uani 1 1 d . . . . .
N4 N -1.0901(4) 0.36907(13) 0.39662(13) 0.0352(8) Uani 1 1 d . . . . .
O4AA O 0.4374(4) 0.51410(12) -0.08550(12) 0.0455(8) Uani 1 1 d . . . . .
C5 C -0.0705(6) 0.40144(17) -0.40078(17) 0.0418(10) Uani 1 1 d . . . . .
C7 C -0.0189(7) 0.36732(18) -0.36364(19) 0.0515(12) Uani 1 1 d . . . . .
H7 H -0.0213 0.3342 -0.3725 0.062 Uiso 1 1 calc R . . . .
C8 C -0.0656(8) 0.4501(2) -0.3872(2) 0.0651(16) Uani 1 1 d . . . . .
H8 H -0.1009 0.4738 -0.4123 0.078 Uiso 1 1 calc R . . . .
O3 O -0.1685(5) 0.34260(14) -0.46420(14) 0.0620(10) Uani 1 1 d . . . . .
C4 C -0.1324(6) 0.38505(18) -0.45535(17) 0.0421(10) Uani 1 1 d . . . . .
O2 O -0.1438(5) 0.41802(14) -0.48976(12) 0.0564(9) Uani 1 1 d . . . . .
O1AA O 0.4631(4) 0.58525(11) -0.00561(14) 0.0475(8) Uani 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
Zn1 Zn1 2.9288(14) 3_665 ?
Zn1 O1 1.993(3) . ?
Zn1 N2 2.004(3) . ?
Zn1 O0AA 2.050(3) . ?
Zn1 O4AA 2.051(3) 3_665 ?
Zn1 O1AA 1.996(3) 3_665 ?
Zn2 O3AA 1.933(3) . ?
Zn2 C21 2.586(4) . ?
Zn2 N2AA 2.025(4) 1_565 ?
Zn2 N4 2.052(3) 2_355 ?
Zn2 O2 1.913(3) 2_454 ?
O1 C30 1.245(5) . ?
N2 C20 1.328(5) . ?
N2 C43 1.316(5) . ?
O0AA C19 1.236(5) . ?
O3AA C21 1.259(5) . ?
O6 C21 1.207(5) . ?
C10 C15 1.453(5) . ?
C10 C18 1.389(6) . ?
C10 C36 1.378(6) . ?
N0AA C24 1.415(5) . ?
N0AA C26 1.390(5) . ?
N0AA C32 1.411(5) . ?
C1AA H1AA 0.9300 . ?
C1AA C28 1.356(5) . ?
C1AA C31 1.389(6) . ?
C15 C49 1.384(6) . ?
C15 C63 1.357(6) . ?
C17 C28 1.366(6) . ?
C17 C30 1.473(5) . ?
C17 C60 1.377(6) . ?
C18 H18 0.9300 . ?
C18 C20 1.355(6) . ?
C19 C25 1.487(5) . ?
C19 O4AA 1.233(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.491(6) . ?
C22 C38 1.363(6) . ?
C22 C81 1.366(7) . ?
C24 C45 1.359(6) . ?
C24 C71 1.369(6) . ?
C25 C47 1.363(6) . ?
C25 C52 1.368(6) . ?
C26 C58 1.360(6) . ?
C26 C70 1.364(6) . ?
C27 C46 1.469(6) . ?
C27 C64 1.349(6) . ?
C27 C84 1.363(7) . ?
C28 H28 0.9300 . ?
C29 C31 1.467(6) . ?
C29 C57 1.358(6) . ?
C29 C72 1.386(6) . ?
C30 O1AA 1.237(5) . ?
C31 C55 1.377(6) . ?
C32 C44 1.353(6) . ?
C32 C86 1.366(7) . ?
C33 C39 1.471(6) . ?
C33 C54 1.381(6) . ?
C33 C66 1.376(6) . ?
C35 H35 0.9300 . ?
C35 C42 1.351(6) . ?
C35 N4 1.324(6) . ?
C36 H36 0.9300 . ?
C36 C43 1.354(6) . ?
C37 H37 0.9300 . ?
C37 C61 1.359(6) . ?
C37 N4 1.319(5) . ?
C38 H38 0.9300 . ?
C38 C57 1.358(6) . ?
C39 C42 1.387(6) . ?
C39 C61 1.373(6) . ?
C41 C48 1.480(6) . ?
C41 C73 1.371(7) . ?
C41 C76 1.366(7) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C64 1.362(7) . ?
C45 H45 0.9300 . ?
C45 C66 1.367(6) . ?
C46 C11 1.360(7) . ?
C46 C12 1.369(7) . ?
C47 H47 0.9300 . ?
C47 C77 1.364(6) . ?
C48 C68 1.371(7) . ?
C48 C77 1.382(7) . ?
C49 H49 0.9300 . ?
C49 C58 1.364(6) . ?
C52 H52 0.9300 . ?
C52 C68 1.359(6) . ?
C54 H54 0.9300 . ?
C54 C71 1.355(6) . ?
C55 H55 0.9300 . ?
C55 C60 1.362(6) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C63 H63 0.9300 . ?
C63 C70 1.361(6) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C68 H68 0.9300 . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C72 C81 1.365(7) . ?
C73 H73 0.9300 . ?
C73 C7 1.368(7) . ?
C76 H76 0.9300 . ?
C76 C8 1.370(7) . ?
C77 H77 0.9300 . ?
C81 H81 0.9300 . ?
C84 H84 0.9300 . ?
C84 C86 1.362(7) . ?
C86 H86 0.9300 . ?
C9 H9 0.9300 . ?
C9 C11 1.372(7) . ?
C9 N2AA 1.291(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.358(7) . ?
C13 H13 0.9300 . ?
C13 N2AA 1.321(6) . ?
N2AA Zn2 2.025(4) 1_545 ?
N4 Zn2 2.052(3) 2_345 ?
O4AA Zn1 2.051(3) 3_665 ?
C5 C7 1.356(7) . ?
C5 C8 1.371(7) . ?
C5 C4 1.492(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
O3 C4 1.206(6) . ?
C4 O2 1.255(6) . ?
O2 Zn2 1.913(3) 2_444 ?
O1AA Zn1 1.996(3) 3_665 ?

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
O1 Zn1 Zn1 75.16(10) . 3_665 ?
O1 Zn1 N2 101.07(13) . . ?
O1 Zn1 O0AA 89.68(14) . . ?
O1 Zn1 O4AA 88.45(14) . 3_665 ?
O1 Zn1 O1AA 158.83(13) . 3_665 ?
N2 Zn1 Zn1 173.25(10) . 3_665 ?
N2 Zn1 O0AA 102.64(13) . . ?
N2 Zn1 O4AA 98.15(13) . 3_665 ?
O0AA Zn1 Zn1 83.08(9) . 3_665 ?
O0AA Zn1 O4AA 159.10(12) . 3_665 ?
O4AA Zn1 Zn1 76.32(10) 3_665 3_665 ?
O1AA Zn1 Zn1 83.72(10) 3_665 3_665 ?
O1AA Zn1 N2 100.10(14) 3_665 . ?
O1AA Zn1 O0AA 86.29(15) 3_665 . ?
O1AA Zn1 O4AA 87.98(14) 3_665 3_665 ?
O3AA Zn2 C21 27.87(13) . . ?
O3AA Zn2 N2AA 113.25(16) . 1_565 ?
O3AA Zn2 N4 95.77(13) . 2_355 ?
N2AA Zn2 C21 103.64(15) 1_565 . ?
N2AA Zn2 N4 104.84(14) 1_565 2_355 ?
N4 Zn2 C21 123.57(14) 2_355 . ?
O2 Zn2 O3AA 130.61(14) 2_454 . ?
O2 Zn2 C21 110.45(15) 2_454 . ?
O2 Zn2 N2AA 98.32(16) 2_454 1_565 ?
O2 Zn2 N4 112.22(16) 2_454 2_355 ?
C30 O1 Zn1 133.7(3) . . ?
C20 N2 Zn1 122.2(3) . . ?
C43 N2 Zn1 120.5(3) . . ?
C43 N2 C20 117.0(3) . . ?
C19 O0AA Zn1 122.4(3) . . ?
C21 O3AA Zn2 106.3(3) . . ?
C18 C10 C15 121.8(4) . . ?
C36 C10 C15 122.9(4) . . ?
C36 C10 C18 115.3(4) . . ?
C26 N0AA C24 121.0(3) . . ?
C26 N0AA C32 119.9(3) . . ?
C32 N0AA C24 119.0(3) . . ?
C28 C1AA H1AA 119.5 . . ?
C28 C1AA C31 121.0(4) . . ?
C31 C1AA H1AA 119.5 . . ?
C49 C15 C10 121.8(4) . . ?
C63 C15 C10 122.0(4) . . ?
C63 C15 C49 116.2(4) . . ?
C28 C17 C30 120.0(4) . . ?
C28 C17 C60 118.7(4) . . ?
C60 C17 C30 121.2(4) . . ?
C10 C18 H18 119.7 . . ?
C20 C18 C10 120.5(4) . . ?
C20 C18 H18 119.7 . . ?
O0AA C19 C25 117.2(4) . . ?
O4AA C19 O0AA 126.1(4) . . ?
O4AA C19 C25 116.7(4) . . ?
N2 C20 C18 123.0(4) . . ?
N2 C20 H20 118.5 . . ?
C18 C20 H20 118.5 . . ?
O3AA C21 Zn2 45.85(19) . . ?
O3AA C21 C22 116.3(4) . . ?
O6 C21 Zn2 78.7(3) . . ?
O6 C21 O3AA 123.3(4) . . ?
O6 C21 C22 120.4(4) . . ?
C22 C21 Zn2 158.2(3) . . ?
C38 C22 C21 121.0(4) . . ?
C38 C22 C81 118.2(4) . . ?
C81 C22 C21 120.7(4) . . ?
C45 C24 N0AA 120.1(4) . . ?
C45 C24 C71 119.1(4) . . ?
C71 C24 N0AA 120.8(4) . . ?
C47 C25 C19 120.5(4) . . ?
C47 C25 C52 118.3(4) . . ?
C52 C25 C19 121.0(4) . . ?
C58 C26 N0AA 121.3(4) . . ?
C58 C26 C70 117.4(4) . . ?
C70 C26 N0AA 121.2(4) . . ?
C64 C27 C46 121.4(4) . . ?
C64 C27 C84 117.4(4) . . ?
C84 C27 C46 121.1(4) . . ?
C1AA C28 C17 121.1(4) . . ?
C1AA C28 H28 119.5 . . ?
C17 C28 H28 119.5 . . ?
C57 C29 C31 121.6(4) . . ?
C57 C29 C72 117.9(4) . . ?
C72 C29 C31 120.5(4) . . ?
O1 C30 C17 117.0(4) . . ?
O1AA C30 O1 125.0(4) . . ?
O1AA C30 C17 118.0(4) . . ?
C1AA C31 C29 120.6(4) . . ?
C55 C31 C1AA 117.3(4) . . ?
C55 C31 C29 122.1(4) . . ?
C44 C32 N0AA 121.6(4) . . ?
C44 C32 C86 117.8(4) . . ?
C86 C32 N0AA 120.6(4) . . ?
C54 C33 C39 121.7(4) . . ?
C66 C33 C39 121.0(4) . . ?
C66 C33 C54 117.4(4) . . ?
C42 C35 H35 117.9 . . ?
N4 C35 H35 117.9 . . ?
N4 C35 C42 124.3(4) . . ?
C10 C36 H36 119.7 . . ?
C43 C36 C10 120.6(4) . . ?
C43 C36 H36 119.7 . . ?
C61 C37 H37 118.1 . . ?
N4 C37 H37 118.1 . . ?
N4 C37 C61 123.8(4) . . ?
C22 C38 H38 119.3 . . ?
C57 C38 C22 121.3(4) . . ?
C57 C38 H38 119.3 . . ?
C42 C39 C33 120.9(4) . . ?
C61 C39 C33 122.5(4) . . ?
C61 C39 C42 116.7(4) . . ?
C73 C41 C48 120.7(4) . . ?
C76 C41 C48 121.4(4) . . ?
C76 C41 C73 117.9(4) . . ?
C35 C42 C39 119.2(4) . . ?
C35 C42 H42 120.4 . . ?
C39 C42 H42 120.4 . . ?
N2 C43 C36 123.6(4) . . ?
N2 C43 H43 118.2 . . ?
C36 C43 H43 118.2 . . ?
C32 C44 H44 119.5 . . ?
C32 C44 C64 121.0(4) . . ?
C64 C44 H44 119.5 . . ?
C24 C45 H45 119.7 . . ?
C24 C45 C66 120.6(4) . . ?
C66 C45 H45 119.7 . . ?
C11 C46 C27 123.9(4) . . ?
C11 C46 C12 115.2(4) . . ?
C12 C46 C27 120.8(4) . . ?
C25 C47 H47 119.4 . . ?
C25 C47 C77 121.2(4) . . ?
C77 C47 H47 119.4 . . ?
C68 C48 C41 121.3(4) . . ?
C68 C48 C77 117.7(4) . . ?
C77 C48 C41 120.9(4) . . ?
C15 C49 H49 119.2 . . ?
C58 C49 C15 121.5(4) . . ?
C58 C49 H49 119.2 . . ?
C25 C52 H52 119.6 . . ?
C68 C52 C25 120.8(4) . . ?
C68 C52 H52 119.6 . . ?
C33 C54 H54 119.3 . . ?
C71 C54 C33 121.5(4) . . ?
C71 C54 H54 119.3 . . ?
C31 C55 H55 119.2 . . ?
C60 C55 C31 121.6(4) . . ?
C60 C55 H55 119.2 . . ?
C29 C57 C38 121.2(4) . . ?
C29 C57 H57 119.4 . . ?
C38 C57 H57 119.4 . . ?
C26 C58 C49 121.3(4) . . ?
C26 C58 H58 119.4 . . ?
C49 C58 H58 119.4 . . ?
C17 C60 H60 119.8 . . ?
C55 C60 C17 120.3(4) . . ?
C55 C60 H60 119.8 . . ?
C37 C61 C39 119.8(4) . . ?
C37 C61 H61 120.1 . . ?
C39 C61 H61 120.1 . . ?
C15 C63 H63 118.9 . . ?
C15 C63 C70 122.2(4) . . ?
C70 C63 H63 118.9 . . ?
C27 C64 C44 121.7(4) . . ?
C27 C64 H64 119.1 . . ?
C44 C64 H64 119.1 . . ?
C33 C66 H66 119.5 . . ?
C45 C66 C33 121.0(4) . . ?
C45 C66 H66 119.5 . . ?
C48 C68 H68 119.3 . . ?
C52 C68 C48 121.3(5) . . ?
C52 C68 H68 119.3 . . ?
C26 C70 H70 119.4 . . ?
C63 C70 C26 121.3(4) . . ?
C63 C70 H70 119.4 . . ?
C24 C71 H71 119.8 . . ?
C54 C71 C24 120.4(4) . . ?
C54 C71 H71 119.8 . . ?
C29 C72 H72 119.7 . . ?
C81 C72 C29 120.5(5) . . ?
C81 C72 H72 119.7 . . ?
C41 C73 H73 119.4 . . ?
C7 C73 C41 121.2(5) . . ?
C7 C73 H73 119.4 . . ?
C41 C76 H76 119.4 . . ?
C41 C76 C8 121.2(5) . . ?
C8 C76 H76 119.4 . . ?
C47 C77 C48 120.5(4) . . ?
C47 C77 H77 119.7 . . ?
C48 C77 H77 119.7 . . ?
C22 C81 H81 119.6 . . ?
C72 C81 C22 120.8(5) . . ?
C72 C81 H81 119.6 . . ?
C27 C84 H84 119.3 . . ?
C86 C84 C27 121.3(5) . . ?
C86 C84 H84 119.3 . . ?
C32 C86 H86 119.6 . . ?
C84 C86 C32 120.7(5) . . ?
C84 C86 H86 119.6 . . ?
C11 C9 H9 118.2 . . ?
N2AA C9 H9 118.2 . . ?
N2AA C9 C11 123.5(4) . . ?
C46 C11 C9 120.9(5) . . ?
C46 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C46 C12 H12 119.8 . . ?
C13 C12 C46 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 118.2 . . ?
N2AA C13 C12 123.5(5) . . ?
N2AA C13 H13 118.2 . . ?
C9 N2AA Zn2 125.8(3) . 1_545 ?
C9 N2AA C13 116.4(4) . . ?
C13 N2AA Zn2 117.7(3) . 1_545 ?
C35 N4 Zn2 118.5(3) . 2_345 ?
C37 N4 Zn2 125.2(3) . 2_345 ?
C37 N4 C35 116.3(4) . . ?
C19 O4AA Zn1 131.0(3) . 3_665 ?
C7 C5 C8 119.2(4) . . ?
C7 C5 C4 119.2(4) . . ?
C8 C5 C4 121.6(4) . . ?
C73 C7 H7 119.8 . . ?
C5 C7 C73 120.4(5) . . ?
C5 C7 H7 119.8 . . ?
C76 C8 C5 120.0(5) . . ?
C76 C8 H8 120.0 . . ?
C5 C8 H8 120.0 . . ?
O3 C4 C5 120.4(4) . . ?
O3 C4 O2 124.1(4) . . ?
O2 C4 C5 115.6(4) . . ?
C4 O2 Zn2 112.0(3) . 2_444 ?
C30 O1AA Zn1 122.2(3) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C30 C17 176.5(3) . . . . ?
Zn1 O1 C30 O1AA -3.4(7) . . . . ?
Zn1 N2 C20 C18 172.6(3) . . . . ?
Zn1 N2 C43 C36 -173.4(4) . . . . ?
Zn1 O0AA C19 C25 171.3(3) . . . . ?
Zn1 O0AA C19 O4AA -8.1(6) . . . . ?
Zn2 O3AA C21 O6 14.9(5) . . . . ?
Zn2 O3AA C21 C22 -164.4(3) . . . . ?
Zn2 C21 C22 C38 153.6(6) . . . . ?
Zn2 C21 C22 C81 -29.1(11) . . . . ?
O1 C30 O1AA Zn1 5.4(6) . . . 3_665 ?
O0AA C19 C25 C47 168.7(4) . . . . ?
O0AA C19 C25 C52 -14.9(7) . . . . ?
O0AA C19 O4AA Zn1 14.9(7) . . . 3_665 ?
O3AA C21 C22 C38 -175.2(4) . . . . ?
O3AA C21 C22 C81 2.1(7) . . . . ?
O6 C21 C22 C38 5.4(7) . . . . ?
O6 C21 C22 C81 -177.3(5) . . . . ?
C10 C15 C49 C58 -179.9(5) . . . . ?
C10 C15 C63 C70 179.5(5) . . . . ?
C10 C18 C20 N2 0.9(7) . . . . ?
C10 C36 C43 N2 0.6(8) . . . . ?
N0AA C24 C45 C66 -178.6(5) . . . . ?
N0AA C24 C71 C54 176.7(5) . . . . ?
N0AA C26 C58 C49 -179.1(5) . . . . ?
N0AA C26 C70 C63 178.7(5) . . . . ?
N0AA C32 C44 C64 -179.0(5) . . . . ?
N0AA C32 C86 C84 177.7(6) . . . . ?
C1AA C31 C55 C60 1.5(7) . . . . ?
C15 C10 C18 C20 -177.9(4) . . . . ?
C15 C10 C36 C43 177.2(5) . . . . ?
C15 C49 C58 C26 1.0(9) . . . . ?
C15 C63 C70 C26 -0.1(10) . . . . ?
C17 C30 O1AA Zn1 -174.6(3) . . . 3_665 ?
C18 C10 C15 C49 -16.1(7) . . . . ?
C18 C10 C15 C63 162.6(5) . . . . ?
C18 C10 C36 C43 -0.9(7) . . . . ?
C19 C25 C47 C77 178.0(5) . . . . ?
C19 C25 C52 C68 -175.7(5) . . . . ?
C20 N2 C43 C36 0.5(7) . . . . ?
C21 C22 C38 C57 178.2(5) . . . . ?
C21 C22 C81 C72 -177.1(6) . . . . ?
C22 C38 C57 C29 0.0(8) . . . . ?
C24 N0AA C26 C58 -27.2(7) . . . . ?
C24 N0AA C26 C70 156.8(5) . . . . ?
C24 N0AA C32 C44 131.1(5) . . . . ?
C24 N0AA C32 C86 -48.3(7) . . . . ?
C24 C45 C66 C33 1.8(10) . . . . ?
C25 C19 O4AA Zn1 -164.4(3) . . . 3_665 ?
C25 C47 C77 C48 -2.0(9) . . . . ?
C25 C52 C68 C48 -2.6(10) . . . . ?
C26 N0AA C24 C45 135.8(5) . . . . ?
C26 N0AA C24 C71 -43.9(7) . . . . ?
C26 N0AA C32 C44 -45.1(7) . . . . ?
C26 N0AA C32 C86 135.4(5) . . . . ?
C27 C46 C11 C9 174.7(5) . . . . ?
C27 C46 C12 C13 -175.2(6) . . . . ?
C27 C84 C86 C32 2.0(10) . . . . ?
C28 C1AA C31 C29 179.9(4) . . . . ?
C28 C1AA C31 C55 1.0(7) . . . . ?
C28 C17 C30 O1 -8.2(6) . . . . ?
C28 C17 C30 O1AA 171.7(4) . . . . ?
C28 C17 C60 C55 0.0(7) . . . . ?
C29 C31 C55 C60 -177.4(5) . . . . ?
C29 C72 C81 C22 -2.1(11) . . . . ?
C30 C17 C28 C1AA -173.9(4) . . . . ?
C30 C17 C60 C55 176.3(4) . . . . ?
C31 C1AA C28 C17 -3.0(7) . . . . ?
C31 C29 C57 C38 -178.2(5) . . . . ?
C31 C29 C72 C81 179.3(6) . . . . ?
C31 C55 C60 C17 -2.0(8) . . . . ?
C32 N0AA C24 C45 -40.4(7) . . . . ?
C32 N0AA C24 C71 139.9(5) . . . . ?
C32 N0AA C26 C58 149.0(5) . . . . ?
C32 N0AA C26 C70 -27.1(7) . . . . ?
C32 C44 C64 C27 0.6(10) . . . . ?
C33 C39 C42 C35 -179.8(5) . . . . ?
C33 C39 C61 C37 178.8(5) . . . . ?
C33 C54 C71 C24 1.9(8) . . . . ?
C36 C10 C15 C49 166.0(5) . . . . ?
C36 C10 C15 C63 -15.4(7) . . . . ?
C36 C10 C18 C20 0.2(7) . . . . ?
C38 C22 C81 C72 0.3(9) . . . . ?
C39 C33 C54 C71 -178.4(5) . . . . ?
C39 C33 C66 C45 176.5(5) . . . . ?
C41 C48 C68 C52 179.1(5) . . . . ?
C41 C48 C77 C47 -176.8(5) . . . . ?
C41 C73 C7 C5 -0.7(9) . . . . ?
C41 C76 C8 C5 0.1(10) . . . . ?
C42 C35 N4 Zn2 180.0(4) . . . 2_345 ?
C42 C35 N4 C37 -1.1(7) . . . . ?
C42 C39 C61 C37 -1.4(8) . . . . ?
C43 N2 C20 C18 -1.2(7) . . . . ?
C44 C32 C86 C84 -1.8(9) . . . . ?
C45 C24 C71 C54 -2.9(8) . . . . ?
C46 C27 C64 C44 175.3(5) . . . . ?
C46 C27 C84 C86 -176.6(6) . . . . ?
C46 C12 C13 N2AA -0.3(12) . . . . ?
C47 C25 C52 C68 0.7(8) . . . . ?
C48 C41 C73 C7 -177.7(5) . . . . ?
C48 C41 C76 C8 178.0(6) . . . . ?
C49 C15 C63 C70 -1.8(9) . . . . ?
C52 C25 C47 C77 1.5(8) . . . . ?
C54 C33 C39 C42 -148.2(5) . . . . ?
C54 C33 C39 C61 31.6(8) . . . . ?
C54 C33 C66 C45 -2.8(9) . . . . ?
C57 C29 C31 C1AA -162.5(5) . . . . ?
C57 C29 C31 C55 16.4(7) . . . . ?
C57 C29 C72 C81 2.8(9) . . . . ?
C58 C26 C70 C63 2.5(9) . . . . ?
C60 C17 C28 C1AA 2.4(7) . . . . ?
C60 C17 C30 O1 175.6(4) . . . . ?
C60 C17 C30 O1AA -4.5(6) . . . . ?
C61 C37 N4 Zn2 178.9(4) . . . 2_345 ?
C61 C37 N4 C35 0.0(7) . . . . ?
C61 C39 C42 C35 0.4(8) . . . . ?
C63 C15 C49 C58 1.4(8) . . . . ?
C64 C27 C46 C11 166.4(6) . . . . ?
C64 C27 C46 C12 -17.4(8) . . . . ?
C64 C27 C84 C86 -1.0(9) . . . . ?
C66 C33 C39 C42 32.5(8) . . . . ?
C66 C33 C39 C61 -147.7(6) . . . . ?
C66 C33 C54 C71 1.0(8) . . . . ?
C68 C48 C77 C47 0.2(9) . . . . ?
C70 C26 C58 C49 -2.9(8) . . . . ?
C71 C24 C45 C66 1.1(9) . . . . ?
C72 C29 C31 C1AA 21.2(7) . . . . ?
C72 C29 C31 C55 -159.9(5) . . . . ?
C72 C29 C57 C38 -1.8(8) . . . . ?
C73 C41 C48 C68 -35.7(8) . . . . ?
C73 C41 C48 C77 141.2(6) . . . . ?
C73 C41 C76 C8 -0.5(10) . . . . ?
C76 C41 C48 C68 145.8(6) . . . . ?
C76 C41 C48 C77 -37.2(8) . . . . ?
C76 C41 C73 C7 0.8(9) . . . . ?
C77 C48 C68 C52 2.0(9) . . . . ?
C81 C22 C38 C57 0.7(8) . . . . ?
C84 C27 C46 C11 -18.2(8) . . . . ?
C84 C27 C46 C12 158.0(6) . . . . ?
C84 C27 C64 C44 -0.3(9) . . . . ?
C86 C32 C44 C64 0.5(9) . . . . ?
C11 C46 C12 C13 1.3(10) . . . . ?
C11 C9 N2AA Zn2 179.0(5) . . . 1_545 ?
C11 C9 N2AA C13 -0.1(9) . . . . ?
C12 C46 C11 C9 -1.7(9) . . . . ?
C12 C13 N2AA Zn2 -179.5(6) . . . 1_545 ?
C12 C13 N2AA C9 -0.3(11) . . . . ?
N2AA C9 C11 C46 1.2(10) . . . . ?
N4 C35 C42 C39 0.9(8) . . . . ?
N4 C37 C61 C39 1.2(8) . . . . ?
O4AA C19 C25 C47 -11.9(6) . . . . ?
O4AA C19 C25 C52 164.5(5) . . . . ?
C5 C4 O2 Zn2 -171.2(3) . . . 2_444 ?
C7 C5 C8 C76 0.1(9) . . . . ?
C7 C5 C4 O3 14.9(7) . . . . ?
C7 C5 C4 O2 -165.4(5) . . . . ?
C8 C5 C7 C73 0.2(8) . . . . ?
C8 C5 C4 O3 -164.6(5) . . . . ?
C8 C5 C4 O2 15.1(7) . . . . ?
O3 C4 O2 Zn2 8.5(6) . . . 2_444 ?
C4 C5 C7 C73 -179.3(5) . . . . ?
C4 C5 C8 C76 179.6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
