# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_CSMCRI2
_database_code_depnum_ccdc_archive 'CCDC 1909783'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 N10 O8 Zn2, C3 H6 N O, 3(C3 H7 N O)'
_chemical_formula_sum            'C52 H54 N14 O12 Zn2'
_chemical_formula_weight         1197.83
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.657(2)
_cell_length_b                   15.099(3)
_cell_length_c                   17.129(3)
_cell_angle_alpha                69.483(2)
_cell_angle_beta                 71.932(2)
_cell_angle_gamma                74.038(2)
_cell_volume                     3089.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    0.843
_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            orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24010
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.126
_diffrn_reflns_theta_min         1.307
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9411
_reflns_number_total             13053
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C53(H53), C54(H54), C48(H48), C12(H12), C27(H27), C45(H45),
 C37(H37), C7(H7), C1(H1), C40(H40), C55(H55), C11(H11), C21(H21), C22(H22),
 C23(H23), C25(H25), C30(H30), C36(H36), C39(H39), C41(H41), C50(H50), C56(H56),
  C57(H57), C67(H67), C70(H70), C83(H83)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C79(H79A,H79B,
 H79C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N13 N 1.0290(3) 0.9603(3) 0.0045(3) 0.0529(11) Uani 1 1 d . . . . .
C58 C 0.8444(4) 0.8216(3) 0.1874(3) 0.0504(13) Uani 1 1 d . . . . .
H58 H 0.777340 0.831484 0.224974 0.060 Uiso 1 1 calc R . . . .
C53 C 0.8839(4) 0.8989(3) 0.1270(4) 0.0606(16) Uani 1 1 d . . . . .
H53 H 0.844170 0.962109 0.122859 0.073 Uiso 1 1 calc R . . . .
C49 C 0.9805(4) 0.8853(3) 0.0726(3) 0.0445(11) Uani 1 1 d . . . . .
C54 C 1.0411(4) 0.7941(3) 0.0803(3) 0.0460(11) Uani 1 1 d . . . . .
H54 H 1.109309 0.785070 0.043946 0.055 Uiso 1 1 calc R . . . .
C48 C 1.0013(3) 0.7164(3) 0.1414(3) 0.0362(10) Uani 1 1 d . . . . .
H48 H 1.042426 0.653512 0.147565 0.043 Uiso 1 1 calc R . . . .
C33 C 0.9015(3) 0.7299(3) 0.1938(3) 0.0322(9) Uani 1 1 d . . . . .
C19 C 0.8553(3) 0.6432(3) 0.2548(2) 0.0286(8) Uani 1 1 d . . . . .
O7 O 0.7600(2) 0.65771(19) 0.2911(2) 0.0413(8) Uani 1 1 d . . . . .
O8 O 0.9155(2) 0.56359(18) 0.26354(18) 0.0319(6) Uani 1 1 d . . . . .
N5 N -0.0232(2) 1.3187(2) 0.33304(19) 0.0248(6) Uani 1 1 d . . . . .
C12 C 0.0616(3) 1.3014(3) 0.2710(3) 0.0330(9) Uani 1 1 d . . . . .
H12 H 0.080791 1.353764 0.222517 0.040 Uiso 1 1 calc R . . . .
C27 C 0.1223(3) 1.2109(3) 0.2746(3) 0.0361(10) Uani 1 1 d . . . . .
H27 H 0.182079 1.201396 0.229601 0.043 Uiso 1 1 calc R . . . .
C44 C 0.0944(3) 1.1341(3) 0.3451(3) 0.0333(9) Uani 1 1 d . . . . .
C45 C 0.0096(3) 1.1529(3) 0.4108(3) 0.0369(10) Uani 1 1 d . . . . .
H45 H -0.009443 1.102302 0.461035 0.044 Uiso 1 1 calc R . . . .
C37 C -0.0460(3) 1.2439(3) 0.4030(2) 0.0323(9) Uani 1 1 d . . . . .
H37 H -0.103582 1.255440 0.448897 0.039 Uiso 1 1 calc R . . . .
O3 O 0.8421(2) 0.4512(2) 1.20610(17) 0.0380(7) Uani 1 1 d . . . . .
C51 C 0.7344(4) 0.5174(4) 0.9368(3) 0.0548(14) Uani 1 1 d . . . . .
C7 C 0.8321(4) 0.4960(3) 0.9535(3) 0.0408(11) Uani 1 1 d . . . . .
H7 H 0.893492 0.486053 0.910060 0.049 Uiso 1 1 calc R . . . .
C1 C 0.6442(5) 0.5319(7) 0.9972(4) 0.090(3) Uani 1 1 d . . . . .
H1 H 0.577746 0.542310 0.985366 0.108 Uiso 1 1 calc R . . . .
C40 C 0.8401(4) 0.4892(3) 1.0343(3) 0.0411(10) Uani 1 1 d . . . . .
H40 H 0.907195 0.472388 1.046682 0.049 Uiso 1 1 calc R . . . .
C55 C 0.6520(5) 0.5310(6) 1.0785(4) 0.085(2) Uani 1 1 d . . . . .
H55 H 0.590771 0.546745 1.119999 0.102 Uiso 1 1 calc R . . . .
C24 C 0.7516(4) 0.5066(3) 1.0967(3) 0.0412(11) Uani 1 1 d . . . . .
C26 C 0.7592(4) 0.5011(3) 1.1839(2) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.6848(3) 0.5462(2) 1.22588(18) 0.0462(8) Uani 1 1 d . . . . .
Zn1 Zn 0.86356(3) 0.43935(3) 0.32290(2) 0.01836(13) Uani 1 1 d . . . . .
Zn2 Zn 0.65215(3) 0.56725(3) 0.34308(2) 0.01837(13) Uani 1 1 d . . . . .
O2 O 0.8486(2) 0.45534(18) 0.43989(16) 0.0271(6) Uani 1 1 d . . . . .
O5 O 0.5800(2) 0.45112(18) 0.39296(18) 0.0315(6) Uani 1 1 d . . . . .
O6 O 0.7438(2) 0.36389(17) 0.37677(18) 0.0294(6) Uani 1 1 d . . . . .
O1 O 0.6837(2) 0.53754(18) 0.45883(16) 0.0266(6) Uani 1 1 d . . . . .
N1 N 0.5263(2) 0.6753(2) 0.34134(18) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.4295(3) 0.6582(3) 0.3857(2) 0.0277(8) Uani 1 1 d . . . . .
H11 H 0.421440 0.593452 0.415400 0.033 Uiso 1 1 calc R . . . .
N2 N 0.2511(3) 0.9968(2) 0.3304(2) 0.0327(8) Uani 1 1 d . . . . .
C16 C 0.6450(3) 0.3728(2) 0.3976(2) 0.0260(8) Uani 1 1 d . . . . .
C17 C 0.7679(3) 0.4977(2) 0.4817(2) 0.0221(7) Uani 1 1 d . . . . .
C18 C 0.7725(3) 0.5009(3) 0.5675(2) 0.0268(8) Uani 1 1 d . . . . .
C20 C 0.3517(3) 0.8253(3) 0.3480(2) 0.0293(8) Uani 1 1 d . . . . .
C21 C 0.3422(3) 0.7291(3) 0.3901(2) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.275542 0.713129 0.421498 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5346(3) 0.7679(3) 0.3007(3) 0.0324(9) Uani 1 1 d . . . . .
H22 H 0.602015 0.781839 0.269328 0.039 Uiso 1 1 calc R . . . .
C23 C 0.4514(3) 0.8433(3) 0.3020(3) 0.0343(9) Uani 1 1 d . . . . .
H23 H 0.461708 0.907315 0.271785 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4983(3) 0.2806(3) 0.4753(3) 0.0284(8) Uani 1 1 d . . . . .
H25 H 0.454077 0.338147 0.485569 0.034 Uiso 1 1 calc R . . . .
N4 N 0.1639(3) 0.8773(2) 0.3908(3) 0.0431(9) Uani 1 1 d . . . . .
C3 C 0.2584(3) 0.8992(3) 0.3561(3) 0.0320(9) Uani 1 1 d . . . . .
C30 C 0.8746(4) 0.4812(3) 0.6655(3) 0.0406(10) Uani 1 1 d . . . . .
H30 H 0.940747 0.465088 0.679365 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6012(3) 0.2817(3) 0.4298(3) 0.0302(9) Uani 1 1 d . . . . .
N14 N 0.4771(3) 0.0302(2) 0.5207(3) 0.0422(9) Uani 1 1 d . . . . .
N12 N 0.7172(4) 0.5235(4) 0.8558(3) 0.0645(13) Uani 1 1 d . . . . .
N10 N 0.3352(3) 1.0451(3) 0.3000(3) 0.0428(10) Uani 1 1 d . . . . .
C36 C 0.6814(3) 0.5282(3) 0.6251(3) 0.0347(9) Uani 1 1 d . . . . .
H36 H 0.615616 0.542833 0.611077 0.042 Uiso 1 1 calc R . . . .
N38 N 0.0929(3) 0.9627(2) 0.3896(3) 0.0440(9) Uani 1 1 d . . . . .
C39 C 0.8679(3) 0.4759(3) 0.5891(2) 0.0332(9) Uani 1 1 d . . . . .
H39 H 0.929617 0.454871 0.550513 0.040 Uiso 1 1 calc R . . . .
C41 C 0.4592(3) 0.1961(3) 0.5061(3) 0.0345(9) Uani 1 1 d . . . . .
H41 H 0.389082 0.194787 0.538982 0.041 Uiso 1 1 calc R . . . .
N11 N 0.7992(3) 0.5091(3) 0.8023(2) 0.0438(9) Uani 1 1 d . . . . .
C43 C 0.7833(4) 0.5106(3) 0.7230(3) 0.0394(10) Uani 1 1 d . . . . .
C46 C 0.1467(3) 1.0331(3) 0.3542(3) 0.0343(9) Uani 1 1 d . . . . .
C50 C 0.6856(4) 0.5343(4) 0.7022(3) 0.0442(11) Uani 1 1 d . . . . .
H50 H 0.623299 0.554190 0.740921 0.053 Uiso 1 1 calc R . . . .
C52 C 0.5236(4) 0.1137(3) 0.4883(3) 0.0400(10) Uani 1 1 d . . . . .
C56 C 0.6278(4) 0.1137(3) 0.4448(4) 0.0558(14) Uani 1 1 d . . . . .
H56 H 0.671992 0.056255 0.434344 0.067 Uiso 1 1 calc R . . . .
C57 C 0.6670(4) 0.1970(3) 0.4169(4) 0.0501(13) Uani 1 1 d . . . . .
H57 H 0.738899 0.196741 0.388833 0.060 Uiso 1 1 calc R . . . .
O9 O 0.3925(11) 0.8764(8) 0.0908(9) 0.222(5) Uani 1 1 d . . . . .
C62 C 0.380(2) 0.6944(11) 0.1514(14) 0.288(12) Uani 1 1 d . . . . .
H62A H 0.376412 0.680595 0.100804 0.432 Uiso 1 1 calc GR . . . .
H62B H 0.376947 0.636120 0.200352 0.432 Uiso 1 1 calc GR . . . .
H62C H 0.446716 0.715381 0.139699 0.432 Uiso 1 1 calc GR . . . .
N6 N 0.2854(11) 0.7770(8) 0.1731(7) 0.151(4) Uani 1 1 d . . . . .
O11 O 0.3279(4) 0.1633(4) 0.1246(3) 0.0936(16) Uani 1 1 d . . . . .
C67 C 0.3552(6) 0.1200(6) 0.0702(4) 0.097(3) Uani 1 1 d . . . . .
H67 H 0.392644 0.055981 0.086962 0.116 Uiso 1 1 calc R . . . .
N8 N 0.5665(7) 0.1513(6) 0.2012(5) 0.123(3) Uani 1 1 d . . . . .
C70 C 0.5924(8) 0.0616(7) 0.2489(8) 0.126(3) Uani 1 1 d . . . . .
H70 H 0.569263 0.048358 0.309521 0.151 Uiso 1 1 calc R . . . .
O12 O 0.6440(6) -0.0048(6) 0.2201(6) 0.189(4) Uani 1 1 d . . . . .
C72 C 0.4962(9) 0.2230(8) 0.2426(9) 0.157(4) Uani 1 1 d . . . . .
H72A H 0.465633 0.190857 0.302550 0.235 Uiso 1 1 calc GR . . . .
H72B H 0.439992 0.256869 0.212494 0.235 Uiso 1 1 calc GR . . . .
H72C H 0.535739 0.269333 0.240437 0.235 Uiso 1 1 calc GR . . . .
C73 C 0.6001(11) 0.1811(12) 0.1086(8) 0.197(6) Uani 1 1 d . . . . .
H73A H 0.620299 0.124607 0.087438 0.295 Uiso 1 1 calc GR . . . .
H73B H 0.660311 0.212990 0.090960 0.295 Uiso 1 1 calc GR . . . .
H73C H 0.542480 0.226025 0.084521 0.295 Uiso 1 1 calc GR . . . .
C79 C 0.300(2) 0.2385(9) -0.0390(12) 0.314(14) Uani 1 1 d . . . . .
H79A H 0.224033 0.248944 -0.016447 0.471 Uiso 1 1 calc GR . . . .
H79B H 0.316481 0.253415 -0.101583 0.471 Uiso 1 1 calc GR . . . .
H79C H 0.329963 0.280403 -0.023574 0.471 Uiso 1 1 calc GR . . . .
N9 N 0.1491(4) 0.1994(3) 0.5364(4) 0.0722(14) Uani 1 1 d . . . . .
O10 O 0.2716(5) 0.1379(5) 0.4359(5) 0.126(2) Uani 1 1 d . . . . .
N7 N 0.3404(7) 0.1490(6) -0.0062(4) 0.115(2) Uani 1 1 d . . . . .
C83 C 0.2138(7) 0.2068(8) 0.4559(6) 0.110(3) Uani 1 1 d . . . . .
H83 H 0.212921 0.268313 0.414544 0.132 Uiso 1 1 calc R . . . .
C84 C 0.0804(11) 0.2789(9) 0.5542(9) 0.182(6) Uani 1 1 d . . . . .
H84A H 0.017308 0.259260 0.596721 0.273 Uiso 1 1 calc GR . . . .
H84B H 0.061099 0.323388 0.501524 0.273 Uiso 1 1 calc GR . . . .
H84C H 0.113626 0.310996 0.577163 0.273 Uiso 1 1 calc GR . . . .
C85 C 0.1539(10) 0.1069(7) 0.5863(11) 0.189(7) Uani 1 1 d . . . . .
H85A H 0.170737 0.100782 0.639771 0.283 Uiso 1 1 calc GR . . . .
H85B H 0.208382 0.064967 0.555765 0.283 Uiso 1 1 calc GR . . . .
H85C H 0.086024 0.088147 0.599454 0.283 Uiso 1 1 calc GR . . . .
C86 C 0.3766(10) 0.0829(8) -0.0617(7) 0.149(4) Uani 1 1 d . . . . .
H86A H 0.452549 0.076783 -0.084950 0.224 Uiso 1 1 calc GR . . . .
H86B H 0.341143 0.109290 -0.108972 0.224 Uiso 1 1 calc GR . . . .
H86C H 0.359697 0.019395 -0.027368 0.224 Uiso 1 1 calc GR . . . .
C87 C 0.1985(12) 0.7612(10) 0.2276(8) 0.166(6) Uani 1 1 d . . . . .
H87A H 0.151426 0.822752 0.230154 0.250 Uiso 1 1 calc GR . . . .
H87B H 0.212045 0.725328 0.284367 0.250 Uiso 1 1 calc GR . . . .
H87C H 0.165693 0.723597 0.209914 0.250 Uiso 1 1 calc GR . . . .
C9 C 0.2995(15) 0.8602(15) 0.1369(10) 0.191(7) Uani 1 1 d . . . . .
H10A H 0.341(3) 1.091(3) 0.329(3) 0.036(12) Uiso 1 1 d . . . . .
H10B H 0.325(4) 1.079(4) 0.258(3) 0.039(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N13 N13 1.230(8) 2_775 ?
N13 C49 1.445(5) . ?
C58 C53 1.370(6) . ?
C58 C33 1.375(6) . ?
C53 C49 1.368(7) . ?
C49 C54 1.383(6) . ?
C54 C48 1.380(6) . ?
C48 C33 1.387(6) . ?
C33 C19 1.512(5) . ?
C19 O7 1.252(5) . ?
C19 O8 1.245(5) . ?
O7 Zn2 2.066(3) . ?
O8 Zn1 2.001(2) . ?
N5 C12 1.343(5) . ?
N5 C37 1.350(5) . ?
N5 Zn1 2.033(3) 1_465 ?
C12 C27 1.382(5) . ?
C27 C44 1.388(5) . ?
C44 C45 1.386(6) . ?
C44 C46 1.470(5) . ?
C45 C37 1.358(5) . ?
O3 C26 1.261(5) . ?
O3 Zn1 2.051(3) 1_556 ?
C51 C7 1.379(6) . ?
C51 C1 1.362(7) . ?
C51 N12 1.445(6) . ?
C7 C40 1.388(6) . ?
C1 C55 1.425(8) . ?
C40 C24 1.376(6) . ?
C55 C24 1.410(7) . ?
C24 C26 1.501(5) . ?
C26 O4 1.234(5) . ?
O4 Zn2 2.036(3) 1_556 ?
Zn1 Zn2 2.9945(7) . ?
Zn1 O2 2.043(2) . ?
Zn1 O6 2.044(3) . ?
Zn2 O5 2.038(3) . ?
Zn2 O1 2.030(2) . ?
Zn2 N1 2.018(3) . ?
O2 C17 1.258(4) . ?
O5 C16 1.262(4) . ?
O6 C16 1.265(4) . ?
O1 C17 1.252(4) . ?
N1 C11 1.349(5) . ?
N1 C22 1.344(5) . ?
C11 C21 1.368(5) . ?
N2 C3 1.367(5) . ?
N2 N10 1.395(5) . ?
N2 C46 1.365(5) . ?
C16 C31 1.507(5) . ?
C17 C18 1.509(5) . ?
C18 C36 1.390(6) . ?
C18 C39 1.381(5) . ?
C20 C21 1.399(5) . ?
C20 C23 1.391(6) . ?
C20 C3 1.451(5) . ?
C22 C23 1.370(5) . ?
C25 C31 1.381(6) . ?
C25 C41 1.386(5) . ?
N4 C3 1.322(5) . ?
N4 N38 1.382(5) . ?
C30 C39 1.371(5) . ?
C30 C43 1.400(6) . ?
C31 C57 1.391(6) . ?
N14 N14 1.260(7) 2_656 ?
N14 C52 1.427(5) . ?
N12 N11 1.228(6) . ?
C36 C50 1.374(6) . ?
N38 C46 1.320(6) . ?
C41 C52 1.382(6) . ?
N11 C43 1.431(5) . ?
C43 C50 1.408(6) . ?
C52 C56 1.387(7) . ?
C56 C57 1.373(6) . ?
O9 C9 1.308(15) . ?
C62 N6 1.59(2) . ?
N6 C87 1.285(15) . ?
N6 C9 1.230(17) . ?
O11 C67 1.231(9) . ?
C67 N7 1.289(9) . ?
N8 C70 1.329(11) . ?
N8 C72 1.464(12) . ?
N8 C73 1.447(13) . ?
C70 O12 1.220(10) . ?
C79 N7 1.302(13) . ?
N9 C83 1.373(10) . ?
N9 C84 1.369(11) . ?
N9 C85 1.353(11) . ?
O10 C83 1.206(9) . ?
N7 C86 1.498(12) . ?

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
N13 N13 C49 112.7(5) 2_775 . ?
C53 C58 C33 120.3(4) . . ?
C49 C53 C58 120.2(4) . . ?
C53 C49 N13 125.5(4) . . ?
C53 C49 C54 120.5(4) . . ?
C54 C49 N13 114.0(4) . . ?
C48 C54 C49 119.1(4) . . ?
C54 C48 C33 120.3(4) . . ?
C58 C33 C48 119.5(4) . . ?
C58 C33 C19 121.0(4) . . ?
C48 C33 C19 119.5(3) . . ?
O7 C19 C33 117.2(3) . . ?
O8 C19 C33 117.0(3) . . ?
O8 C19 O7 125.8(3) . . ?
C19 O7 Zn2 131.1(3) . . ?
C19 O8 Zn1 122.4(2) . . ?
C12 N5 C37 117.3(3) . . ?
C12 N5 Zn1 126.1(2) . 1_465 ?
C37 N5 Zn1 115.5(2) . 1_465 ?
N5 C12 C27 123.0(3) . . ?
C12 C27 C44 118.7(4) . . ?
C27 C44 C46 124.5(4) . . ?
C45 C44 C27 118.1(3) . . ?
C45 C44 C46 117.4(3) . . ?
C37 C45 C44 119.8(4) . . ?
N5 C37 C45 122.9(4) . . ?
C26 O3 Zn1 120.0(2) . 1_556 ?
C7 C51 N12 124.1(4) . . ?
C1 C51 C7 122.3(4) . . ?
C1 C51 N12 113.6(5) . . ?
C51 C7 C40 119.6(4) . . ?
C51 C1 C55 118.4(5) . . ?
C24 C40 C7 120.4(4) . . ?
C24 C55 C1 119.4(5) . . ?
C40 C24 C55 119.7(4) . . ?
C40 C24 C26 121.0(4) . . ?
C55 C24 C26 119.3(4) . . ?
O3 C26 C24 116.1(4) . . ?
O4 C26 O3 126.9(3) . . ?
O4 C26 C24 117.0(4) . . ?
C26 O4 Zn2 134.7(3) . 1_556 ?
O8 Zn1 N5 115.34(12) . 1_645 ?
O8 Zn1 O3 85.56(12) . 1_554 ?
O8 Zn1 Zn2 83.90(8) . . ?
O8 Zn1 O2 90.72(11) . . ?
O8 Zn1 O6 150.81(11) . . ?
N5 Zn1 O3 98.14(12) 1_645 1_554 ?
N5 Zn1 Zn2 160.72(9) 1_645 . ?
N5 Zn1 O2 97.15(11) 1_645 . ?
N5 Zn1 O6 93.62(11) 1_645 . ?
O3 Zn1 Zn2 84.12(8) 1_554 . ?
O2 Zn1 O3 164.40(11) . 1_554 ?
O2 Zn1 Zn2 80.42(7) . . ?
O6 Zn1 O3 86.86(12) . 1_554 ?
O6 Zn1 Zn2 67.30(7) . . ?
O6 Zn1 O2 89.08(11) . . ?
O7 Zn2 Zn1 73.99(8) . . ?
O4 Zn2 O7 88.01(14) 1_554 . ?
O4 Zn2 Zn1 74.23(9) 1_554 . ?
O4 Zn2 O5 88.00(13) 1_554 . ?
O5 Zn2 O7 165.09(11) . . ?
O5 Zn2 Zn1 91.10(8) . . ?
O1 Zn2 O7 88.45(12) . . ?
O1 Zn2 O4 151.71(12) . 1_554 ?
O1 Zn2 Zn1 77.82(7) . . ?
O1 Zn2 O5 88.27(11) . . ?
N1 Zn2 O7 94.45(12) . . ?
N1 Zn2 O4 103.41(12) . 1_554 ?
N1 Zn2 Zn1 168.17(9) . . ?
N1 Zn2 O5 100.45(11) . . ?
N1 Zn2 O1 104.84(11) . . ?
C17 O2 Zn1 125.3(2) . . ?
C16 O5 Zn2 112.1(2) . . ?
C16 O6 Zn1 143.5(2) . . ?
C17 O1 Zn2 129.2(2) . . ?
C11 N1 Zn2 121.0(2) . . ?
C22 N1 Zn2 122.4(3) . . ?
C22 N1 C11 116.5(3) . . ?
N1 C11 C21 123.5(3) . . ?
C3 N2 N10 125.7(3) . . ?
C46 N2 C3 105.1(3) . . ?
C46 N2 N10 128.4(3) . . ?
O5 C16 O6 125.9(3) . . ?
O5 C16 C31 117.2(3) . . ?
O6 C16 C31 116.9(3) . . ?
O2 C17 C18 117.1(3) . . ?
O1 C17 O2 126.1(3) . . ?
O1 C17 C18 116.8(3) . . ?
C36 C18 C17 120.5(3) . . ?
C39 C18 C17 119.7(3) . . ?
C39 C18 C36 119.8(3) . . ?
C21 C20 C3 118.4(4) . . ?
C23 C20 C21 117.1(3) . . ?
C23 C20 C3 124.5(3) . . ?
C11 C21 C20 119.6(4) . . ?
N1 C22 C23 123.8(4) . . ?
C22 C23 C20 119.5(4) . . ?
C31 C25 C41 120.4(4) . . ?
C3 N4 N38 107.3(3) . . ?
N2 C3 C20 128.4(4) . . ?
N4 C3 N2 110.0(3) . . ?
N4 C3 C20 121.5(3) . . ?
C39 C30 C43 119.6(4) . . ?
C25 C31 C16 120.7(3) . . ?
C25 C31 C57 119.9(3) . . ?
C57 C31 C16 119.3(4) . . ?
N14 N14 C52 112.4(4) 2_656 . ?
N11 N12 C51 112.9(4) . . ?
C50 C36 C18 120.7(4) . . ?
C46 N38 N4 107.3(3) . . ?
C30 C39 C18 120.8(4) . . ?
C52 C41 C25 119.1(4) . . ?
N12 N11 C43 113.6(4) . . ?
C30 C43 N11 114.7(4) . . ?
C30 C43 C50 120.0(4) . . ?
C50 C43 N11 125.3(4) . . ?
N2 C46 C44 128.6(4) . . ?
N38 C46 C44 121.2(4) . . ?
N38 C46 N2 110.2(3) . . ?
C36 C50 C43 119.1(4) . . ?
C41 C52 N14 115.8(4) . . ?
C41 C52 C56 120.8(4) . . ?
C56 C52 N14 123.4(4) . . ?
C57 C56 C52 119.8(4) . . ?
C56 C57 C31 120.0(4) . . ?
C87 N6 C62 123.8(13) . . ?
C9 N6 C62 116.5(16) . . ?
C9 N6 C87 119.6(16) . . ?
O11 C67 N7 129.3(8) . . ?
C70 N8 C72 119.4(10) . . ?
C70 N8 C73 123.0(10) . . ?
C73 N8 C72 117.4(10) . . ?
O12 C70 N8 124.3(12) . . ?
C84 N9 C83 119.8(9) . . ?
C85 N9 C83 112.1(9) . . ?
C85 N9 C84 127.5(11) . . ?
C67 N7 C79 120.3(10) . . ?
C67 N7 C86 121.0(8) . . ?
C79 N7 C86 118.5(10) . . ?
O10 C83 N9 122.2(10) . . ?
N6 C9 O9 119.8(19) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.054 0.167 0.158 188.3 0.0 ?
2 0.054 -0.167 0.842 188.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
