# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_diibu
_database_code_depnum_ccdc_archive 'CCDC 1878140'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H78 N4 O6 Zn'
_chemical_formula_sum            'C62 H78 N4 O6 Zn'
_chemical_formula_weight         1040.65
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.240(3)
_cell_length_b                   19.260(3)
_cell_length_c                   14.7633(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.266(3)
_cell_angle_gamma                90
_cell_volume                     5718.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.151
_cell_measurement_theta_min      2.608
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1414 before and 0.1062 after correction. The Ratio of minimum to maximum transmission is 0.8635. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3066
_reflns_number_total             5247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.500
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.034
_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)+(0.0550P)²+9.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C20B)=Sof(H20B)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C29(H29), C20B(H20B), C20A(H20A)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C10(H10), C4(H4), C5(H5), C13(H13), C3(H3), C14(H14),
 C24(H24), C23(H23), C27(H27), C26(H26)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C18(H18A,H18B,H18C), C21B(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_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
Zn01 Zn 0.500000 0.54211(4) 0.750000 0.0378(2) Uani 1 2 d S T P . .
O2 O 0.58404(13) 0.58685(15) 0.7700(2) 0.0381(7) Uani 1 1 d . . . . .
O1 O 0.29347(14) 0.51605(16) 0.4131(2) 0.0455(8) Uani 1 1 d . . . . .
N2 N 0.36645(15) 0.46568(18) 0.3635(2) 0.0309(8) Uani 1 1 d . . . . .
O3 O 0.55913(15) 0.65189(16) 0.8717(2) 0.0543(9) Uani 1 1 d . . . . .
N1 N 0.47892(16) 0.47557(17) 0.6315(2) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.41702(18) 0.4496(2) 0.4580(3) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.42976(19) 0.4900(2) 0.5419(3) 0.0312(9) Uani 1 1 d . . . . .
H1 H 0.402557 0.529422 0.535488 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3503(2) 0.6390(2) 0.1148(3) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.361504 0.637491 0.059485 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3191(2) 0.5822(2) 0.1336(3) 0.0358(10) Uani 1 1 d . . . . .
H10 H 0.309416 0.542365 0.091756 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3657(2) 0.6981(2) 0.1745(3) 0.0381(10) Uani 1 1 d . . . . .
C4 C 0.5087(2) 0.3778(2) 0.5611(3) 0.0339(10) Uani 1 1 d . . . . .
H4 H 0.536927 0.338978 0.569480 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5174(2) 0.4196(2) 0.6407(3) 0.0351(10) Uani 1 1 d . . . . .
H5 H 0.551731 0.408759 0.704611 0.042 Uiso 1 1 calc R . . . .
C9 C 0.30179(19) 0.5834(2) 0.2141(3) 0.0320(9) Uani 1 1 d . . . . .
C6 C 0.30906(19) 0.5007(2) 0.3459(3) 0.0339(10) Uani 1 1 d . . . . .
C13 C 0.3475(2) 0.6985(2) 0.2537(3) 0.0393(11) Uani 1 1 d . . . . .
H13 H 0.357028 0.738292 0.295561 0.047 Uiso 1 1 calc R . . . .
C3 C 0.45788(18) 0.3930(2) 0.4680(3) 0.0312(9) Uani 1 1 d . . . . .
H3 H 0.451165 0.364871 0.411593 0.037 Uiso 1 1 calc R . . . .
C7 C 0.26855(19) 0.5214(2) 0.2379(3) 0.0359(10) Uani 1 1 d . . . . .
H7 H 0.267963 0.481774 0.193833 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5925(2) 0.6412(2) 0.8248(4) 0.0407(11) Uani 1 1 d . . . . .
C14 C 0.3161(2) 0.6429(2) 0.2729(3) 0.0399(11) Uani 1 1 d . . . . .
H14 H 0.303960 0.645066 0.327178 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4000(2) 0.7599(2) 0.1561(3) 0.0483(12) Uani 1 1 d . . . . .
H15A H 0.431104 0.743605 0.128630 0.058 Uiso 1 1 calc R . . . .
H15B H 0.426769 0.782865 0.221013 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8422(2) 0.6033(2) 0.9456(4) 0.0555(14) Uani 1 1 d . . . . .
C8 C 0.1972(2) 0.5384(3) 0.2189(3) 0.0509(12) Uani 1 1 d . . . . .
H8A H 0.197210 0.576984 0.262235 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.176719 0.497564 0.233706 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.171929 0.551689 0.148639 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.8015(2) 0.5958(3) 0.9951(4) 0.0590(14) Uani 1 1 d . . . . .
H24 H 0.817294 0.571459 1.056893 0.071 Uiso 1 1 calc R . . . .
C16 C 0.3526(3) 0.8140(2) 0.0837(4) 0.0551(13) Uani 1 1 d . . . . .
H16 H 0.314065 0.819986 0.100948 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7381(2) 0.6239(3) 0.9545(4) 0.0626(15) Uani 1 1 d . . . . .
H23 H 0.711075 0.618231 0.989465 0.075 Uiso 1 1 calc R . . . .
C28 C 0.9126(2) 0.5749(3) 0.9924(4) 0.0599(14) Uani 1 1 d . . . . .
H28A H 0.912202 0.528822 1.021847 0.072 Uiso 1 1 calc R . . . .
H28B H 0.927945 0.568318 0.939171 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7530(2) 0.6654(3) 0.8145(5) 0.0718(18) Uani 1 1 d . . . . .
H27 H 0.736440 0.688566 0.751748 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8163(2) 0.6376(3) 0.8541(5) 0.0658(16) Uani 1 1 d . . . . .
H26 H 0.842687 0.642148 0.817999 0.079 Uiso 1 1 calc R . . . .
C29 C 0.9615(2) 0.6213(3) 1.0729(4) 0.0637(15) Uani 1 1 d . . . . .
H29 H 0.943516 0.630938 1.123199 0.076 Uiso 1 1 calc R . . . .
C22 C 0.7129(2) 0.6597(3) 0.8658(5) 0.0671(17) Uani 1 1 d . . . . .
C17 C 0.3259(3) 0.7872(3) -0.0236(4) 0.0656(15) Uani 1 1 d . . . . .
H17A H 0.362808 0.781375 -0.042568 0.098 Uiso 1 1 calc GR . . . .
H17B H 0.293932 0.820621 -0.068832 0.098 Uiso 1 1 calc GR . . . .
H17C H 0.303843 0.742430 -0.028363 0.098 Uiso 1 1 calc GR . . . .
C31 C 0.9714(3) 0.6902(3) 1.0314(5) 0.084(2) Uani 1 1 d . . . . .
H31A H 0.988681 0.681949 0.981425 0.126 Uiso 1 1 calc GR . . . .
H31B H 1.003077 0.718587 1.085976 0.126 Uiso 1 1 calc GR . . . .
H31C H 0.928705 0.714588 0.999971 0.126 Uiso 1 1 calc GR . . . .
C20B C 0.6430(6) 0.6889(6) 0.8076(9) 0.034(3) Uani 0.582(14) 1 d . . . A 1
H20B H 0.631853 0.693501 0.734729 0.041 Uiso 0.582(14) 1 calc R . . A 1
C30 C 1.0284(3) 0.5829(3) 1.1267(5) 0.090(2) Uani 1 1 d . . . . .
H30A H 1.022336 0.542412 1.162056 0.135 Uiso 1 1 calc GR . . . .
H30B H 1.061211 0.614311 1.174922 0.135 Uiso 1 1 calc GR . . . .
H30C H 1.044227 0.567718 1.077282 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.3858(3) 0.8831(3) 0.0942(5) 0.0854(19) Uani 1 1 d . . . . .
H18A H 0.403104 0.898520 0.164070 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.353392 0.917090 0.051007 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.422459 0.879081 0.074475 0.128 Uiso 1 1 calc GR . . . .
C21B C 0.6252(6) 0.7457(7) 0.7652(12) 0.056(5) Uani 0.418(14) 1 d . . . A 2
H21A H 0.625295 0.719732 0.708219 0.084 Uiso 0.418(14) 1 calc GR . . A 2
H21B H 0.655724 0.785129 0.780255 0.084 Uiso 0.418(14) 1 calc GR . . A 2
H21C H 0.580139 0.762673 0.748669 0.084 Uiso 0.418(14) 1 calc GR . . A 2
C21A C 0.6445(4) 0.7594(5) 0.8549(9) 0.053(3) Uani 0.582(14) 1 d . . . A 1
H21D H 0.599488 0.778761 0.827772 0.080 Uiso 0.582(14) 1 calc GR . . A 1
H21E H 0.673732 0.790788 0.839813 0.080 Uiso 0.582(14) 1 calc GR . . A 1
H21F H 0.661359 0.754102 0.927647 0.080 Uiso 0.582(14) 1 calc GR . . A 1
C20A C 0.6474(7) 0.6983(9) 0.8562(13) 0.037(4) Uani 0.418(14) 1 d . . . A 2
H20A H 0.653202 0.723302 0.918723 0.044 Uiso 0.418(14) 1 calc R . . A 2
H2 H 0.3700(17) 0.4530(18) 0.313(3) 0.020(10) 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
Zn01 O2 1.963(3) . ?
Zn01 O2 1.963(3) 2_656 ?
Zn01 N1 2.055(3) 2_656 ?
Zn01 N1 2.055(3) . ?
O2 C19 1.286(5) . ?
O1 C6 1.219(4) . ?
N2 C2 1.403(5) . ?
N2 C6 1.367(5) . ?
O3 C19 1.229(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.347(5) . ?
C2 C1 1.385(5) . ?
C2 C3 1.387(5) . ?
C11 C10 1.387(5) . ?
C11 C12 1.391(6) . ?
C10 C9 1.397(5) . ?
C12 C13 1.390(5) . ?
C12 C15 1.500(6) . ?
C4 C5 1.368(5) . ?
C4 C3 1.388(5) . ?
C9 C7 1.522(5) . ?
C9 C14 1.389(6) . ?
C6 C7 1.512(5) . ?
C13 C14 1.373(6) . ?
C7 C8 1.524(5) . ?
C19 C20B 1.554(11) . ?
C19 C20A 1.559(16) . ?
C15 C16 1.542(6) . ?
C25 C24 1.393(6) . ?
C25 C28 1.517(6) . ?
C25 C26 1.389(7) . ?
C24 C23 1.386(7) . ?
C16 C17 1.524(7) . ?
C16 C18 1.498(7) . ?
C23 C22 1.370(7) . ?
C28 C29 1.514(7) . ?
C27 C26 1.382(7) . ?
C27 C22 1.398(7) . ?
C29 C31 1.516(7) . ?
C29 C30 1.543(7) . ?
C22 C20B 1.527(12) . ?
C22 C20A 1.587(16) . ?
C20B C21A 1.520(17) . ?
C21B C20A 1.52(2) . ?

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
O2 Zn01 O2 127.90(17) . 2_656 ?
O2 Zn01 N1 106.80(12) 2_656 . ?
O2 Zn01 N1 104.99(11) 2_656 2_656 ?
O2 Zn01 N1 104.99(11) . . ?
O2 Zn01 N1 106.80(12) . 2_656 ?
N1 Zn01 N1 102.84(18) 2_656 . ?
C19 O2 Zn01 109.0(2) . . ?
C6 N2 C2 125.8(3) . . ?
C1 N1 Zn01 120.4(3) . . ?
C1 N1 C5 118.8(3) . . ?
C5 N1 Zn01 120.6(3) . . ?
C1 C2 N2 122.5(4) . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 N2 119.3(3) . . ?
N1 C1 C2 122.4(4) . . ?
C10 C11 C12 121.9(4) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 C15 122.8(4) . . ?
C13 C12 C15 120.1(4) . . ?
C5 C4 C3 118.9(4) . . ?
N1 C5 C4 122.3(4) . . ?
C10 C9 C7 121.4(4) . . ?
C14 C9 C10 118.2(4) . . ?
C14 C9 C7 120.5(3) . . ?
O1 C6 N2 122.1(4) . . ?
O1 C6 C7 123.1(4) . . ?
N2 C6 C7 114.7(3) . . ?
C14 C13 C12 121.7(4) . . ?
C2 C3 C4 119.4(4) . . ?
C9 C7 C8 111.0(3) . . ?
C6 C7 C9 108.7(3) . . ?
C6 C7 C8 110.9(3) . . ?
O2 C19 C20B 107.5(5) . . ?
O2 C19 C20A 130.2(7) . . ?
O3 C19 O2 122.0(4) . . ?
O3 C19 C20B 130.1(6) . . ?
O3 C19 C20A 107.4(7) . . ?
C13 C14 C9 121.1(4) . . ?
C12 C15 C16 114.2(4) . . ?
C24 C25 C28 119.9(5) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C28 122.3(4) . . ?
C23 C24 C25 120.2(5) . . ?
C17 C16 C15 109.9(4) . . ?
C18 C16 C15 111.6(4) . . ?
C18 C16 C17 111.4(4) . . ?
C22 C23 C24 122.3(5) . . ?
C29 C28 C25 113.7(4) . . ?
C26 C27 C22 120.7(5) . . ?
C27 C26 C25 121.4(5) . . ?
C28 C29 C31 112.3(5) . . ?
C28 C29 C30 109.5(4) . . ?
C31 C29 C30 110.7(4) . . ?
C23 C22 C27 117.6(5) . . ?
C23 C22 C20B 128.7(6) . . ?
C23 C22 C20A 107.8(7) . . ?
C27 C22 C20B 113.4(6) . . ?
C27 C22 C20A 133.5(7) . . ?
C22 C20B C19 108.9(7) . . ?
C21A C20B C19 109.2(8) . . ?
C21A C20B C22 104.7(9) . . ?
C19 C20A C22 105.6(10) . . ?
C21B C20A C19 104.0(12) . . ?
C21B C20A C22 107.4(12) . . ?

_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_didic
_database_code_depnum_ccdc_archive 'CCDC 1878141'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 Cl4 N6 O6 Zn'
_chemical_formula_sum            'C64 H64 Cl4 N6 O6 Zn'
_chemical_formula_weight         1220.38
_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'
Cl Cl 0.1484 0.1585 '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                   14.9060(12)
_cell_length_b                   15.4187(13)
_cell_length_c                   15.7220(13)
_cell_angle_alpha                84.701(2)
_cell_angle_beta                 68.410(2)
_cell_angle_gamma                61.253(2)
_cell_volume                     2929.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.356
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.745213
_exptl_absorpt_correction_T_min  0.352128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 41457 reflections, Rint = 0.1191
 (16673 with I > 3sig(I), Rint = 0.0905)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10496
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      100.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6668
_reflns_number_total             10496
_reflns_special_details          
;
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.800
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.025
_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)+(0.0923P)²+0.8195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5056(16)
 0.4944(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Riding coordinates:
 N6(H6)
3.b Ternary CH refined with riding coordinates:
 C7(H7), C25(H25), C16(H16), C34(H34)
3.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C15(H15A,H15B), C52(H52A,H52B), C33(H33A,H33B)
3.d Aromatic/amide H refined with riding coordinates:
 N5(H5), C23(H23), C19(H19), C1(H1), C10(H10), C3(H3A), C21(H21), C5(H5A),
 C29(H29), C40(H40), C20(H20), C13(H13), C28(H28), C61(H61), C4(H4A), C54(H54),
 C11(H11), C56(H56), C55(H55), C47(H47), C32(H32), C62(H62), C49(H49), C14(H14),
  C57(H57), C42(H42), C48(H48), C63(H63), C43(H43), C31(H31), C41(H41)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C26(H26A,H26B,H26C)
;
_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
Zn01 Zn 0.28800(6) 0.45300(5) 0.45982(5) 0.0245(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68498(15) 0.14740(14) 0.27118(13) 0.0418(5) Uani 1 1 d . . . . .
Cl3 Cl 0.66074(14) -0.08293(14) 0.24033(13) 0.0408(5) Uani 1 1 d . . . . .
Cl4 Cl 0.33322(15) 0.24624(15) 0.17639(15) 0.0482(5) Uani 1 1 d . . . . .
Cl2 Cl 0.68487(17) 0.20696(14) -0.07356(14) 0.0448(5) Uani 1 1 d . . . . .
O3 O 0.3624(3) 0.3262(3) 0.5115(3) 0.0269(10) Uani 1 1 d . . . . .
O1 O 0.2858(3) 0.4933(3) 0.3367(3) 0.0263(10) Uani 1 1 d . . . . .
O2 O 0.4618(4) 0.3866(3) 0.3069(3) 0.0306(11) Uani 1 1 d . . . . .
O4 O 0.3019(3) 0.2925(3) 0.4175(3) 0.0286(11) Uani 1 1 d . . . . .
O6 O 0.4394(4) 0.6778(4) 0.2843(3) 0.0317(11) Uani 1 1 d . . . . .
O5 O 0.0828(4) 0.2946(4) 0.6889(4) 0.0412(13) Uani 1 1 d . . . . .
N2 N 0.1242(4) 0.5126(4) 0.5412(4) 0.0241(12) Uani 1 1 d . . . . .
N3 N 0.5007(4) 0.6661(4) 0.3999(4) 0.0261(13) Uani 1 1 d . . . . .
N1 N 0.3309(4) 0.5447(4) 0.5022(4) 0.0231(12) Uani 1 1 d . . . . .
N4 N -0.0698(5) 0.4220(4) 0.6711(4) 0.0281(13) Uani 1 1 d . . . . .
N6 N 0.6099(4) 0.2716(4) 0.1310(4) 0.0338(14) Uani 1 1 d . . . . .
H6 H 0.5483 0.2744 0.1347 0.041 Uiso 1 1 d R . . . .
N5 N 0.4489(4) 0.1133(4) 0.2963(4) 0.0339(14) Uani 1 1 d . . . . .
H5 H 0.4446 0.1681 0.3139 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0846(5) 0.4520(5) 0.5818(5) 0.0271(16) Uani 1 1 d . . . . .
H23 H 0.1348 0.3833 0.5780 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3528(5) 0.2647(5) 0.4697(4) 0.0242(15) Uani 1 1 d . . . . .
C19 C 0.0534(5) 0.6098(5) 0.5464(4) 0.0223(14) Uani 1 1 d . . . . .
H19 H 0.0814 0.6532 0.5175 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3947(5) 0.5773(4) 0.4410(4) 0.0204(14) Uani 1 1 d . . . . .
H1 H 0.4159 0.5603 0.3775 0.024 Uiso 1 1 calc R . . . .
C22 C -0.0271(5) 0.4853(5) 0.6294(4) 0.0215(15) Uani 1 1 d . . . . .
C2 C 0.4317(5) 0.6351(5) 0.4657(4) 0.0208(14) Uani 1 1 d . . . . .
C10 C 0.7931(5) 0.6141(5) 0.2397(4) 0.0288(16) Uani 1 1 d . . . . .
H10 H 0.7836 0.6735 0.2638 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3861(5) 0.4435(5) 0.2798(4) 0.0237(15) Uani 1 1 d . . . . .
C3 C 0.4021(5) 0.6571(5) 0.5589(4) 0.0239(15) Uani 1 1 d . . . . .
H3A H 0.4278 0.6944 0.5785 0.029 Uiso 1 1 calc R . . . .
C59 C 0.6979(5) 0.1760(5) 0.0965(5) 0.0314(16) Uani 1 1 d . . . . .
C21 C -0.0988(5) 0.5857(5) 0.6338(4) 0.0268(16) Uani 1 1 d . . . . .
H21 H -0.1758 0.6112 0.6654 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2992(5) 0.5704(5) 0.5933(5) 0.0261(15) Uani 1 1 d . . . . .
H5A H 0.2510 0.5503 0.6375 0.031 Uiso 1 1 calc R . . . .
C60 C 0.7462(5) 0.1099(5) 0.1531(5) 0.0282(15) Uani 1 1 d . . . . .
C29 C -0.1537(6) 0.1996(5) 0.5506(6) 0.0367(18) Uani 1 1 d . . . . .
H29 H -0.2188 0.2132 0.5417 0.044 Uiso 1 1 calc R . . . .
C40 C 0.3364(5) 0.0376(5) 0.5211(5) 0.0320(17) Uani 1 1 d . . . . .
H40 H 0.3188 0.0537 0.5841 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7054(5) 0.6132(5) 0.2290(5) 0.0294(16) Uani 1 1 d . . . . .
C20 C -0.0580(5) 0.6484(5) 0.5922(5) 0.0285(16) Uani 1 1 d . . . . .
H20 H -0.1064 0.7174 0.5951 0.034 Uiso 1 1 calc R . . . .
C53 C 0.5170(5) 0.4492(5) 0.1198(4) 0.0251(15) Uani 1 1 d . . . . .
C13 C 0.8225(5) 0.4391(5) 0.1732(4) 0.0310(16) Uani 1 1 d . . . . .
H13 H 0.8309 0.3796 0.1505 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6147(5) 0.3584(5) 0.0939(4) 0.0256(15) Uani 1 1 d . . . . .
C44 C 0.4055(5) 0.0634(5) 0.3633(5) 0.0320(17) Uani 1 1 d . . . . .
C28 C -0.1634(5) 0.2411(5) 0.6295(5) 0.0329(17) Uani 1 1 d . . . . .
H28 H -0.2345 0.2806 0.6746 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3820(5) 0.0862(5) 0.4558(5) 0.0295(17) Uani 1 1 d . . . . .
C12 C 0.9130(5) 0.4377(5) 0.1830(4) 0.0309(16) Uani 1 1 d . . . . .
C61 C 0.8371(6) 0.0178(5) 0.1212(6) 0.0395(19) Uani 1 1 d . . . . .
H61 H 0.8685 -0.0238 0.1623 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5039(5) 0.6833(5) 0.3129(5) 0.0269(15) Uani 1 1 d . . . . .
C4 C 0.3353(5) 0.6247(5) 0.6229(5) 0.0319(17) Uani 1 1 d . . . . .
H4A H 0.3143 0.6397 0.6868 0.038 Uiso 1 1 calc R . . . .
C38 C 0.4142(6) 0.1560(5) 0.4830(5) 0.0307(17) Uani 1 1 d . . . . .
H38A H 0.4045 0.1514 0.5487 0.037 Uiso 1 1 calc R . . . .
H38B H 0.4937 0.1314 0.4473 0.037 Uiso 1 1 calc R . . . .
C54 C 0.5224(6) 0.5331(5) 0.0871(4) 0.0295(16) Uani 1 1 d . . . . .
H54 H 0.4570 0.5956 0.1063 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8948(5) 0.5287(5) 0.2153(5) 0.0306(16) Uani 1 1 d . . . . .
H11 H 0.9545 0.5321 0.2208 0.037 Uiso 1 1 calc R . . . .
C56 C 0.7140(6) 0.4403(5) 0.0022(5) 0.0342(17) Uani 1 1 d . . . . .
H56 H 0.7815 0.4364 -0.0385 0.041 Uiso 1 1 calc R . . . .
C55 C 0.6185(6) 0.5303(6) 0.0275(5) 0.0359(18) Uani 1 1 d . . . . .
H55 H 0.6190 0.5893 0.0044 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4989(6) 0.0803(5) 0.2026(5) 0.0341(17) Uani 1 1 d . . . . .
C46 C 0.4574(5) 0.1351(5) 0.1376(5) 0.0329(17) Uani 1 1 d . . . . .
C30 C -0.0512(6) 0.1381(5) 0.4828(5) 0.0356(18) Uani 1 1 d . . . . .
C27 C -0.0692(5) 0.2255(5) 0.6443(5) 0.0337(17) Uani 1 1 d . . . . .
C47 C 0.5092(6) 0.1056(6) 0.0442(5) 0.0380(18) Uani 1 1 d . . . . .
H47 H 0.4791 0.1463 0.0021 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0323(6) 0.1630(5) 0.5775(5) 0.0366(18) Uani 1 1 d . . . . .
H32 H 0.0977 0.1491 0.5859 0.044 Uiso 1 1 calc R . . . .
C62 C 0.8823(6) -0.0133(5) 0.0284(5) 0.0372(18) Uani 1 1 d . . . . .
H62 H 0.9454 -0.0767 0.0051 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5934(5) 0.7090(5) 0.2540(5) 0.0302(16) Uani 1 1 d . . . . .
H7 H 0.5932 0.7585 0.2911 0.036 Uiso 1 1 calc R . . . .
C49 C 0.6493(6) -0.0419(5) 0.0746(5) 0.0375(18) Uani 1 1 d . . . . .
H49 H 0.7148 -0.1041 0.0531 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5709(6) 0.7545(6) 0.1694(5) 0.0377(18) Uani 1 1 d . . . . .
H8A H 0.6261 0.7748 0.1342 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.4973 0.8128 0.1883 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.5748 0.7054 0.1309 0.057 Uiso 1 1 calc GR . . . .
C64 C 0.7450(6) 0.1387(5) 0.0032(5) 0.0337(17) Uani 1 1 d . . . . .
C14 C 0.7220(5) 0.5239(5) 0.1955(4) 0.0287(16) Uani 1 1 d . . . . .
H14 H 0.6628 0.5216 0.1879 0.034 Uiso 1 1 calc R . . . .
C24 C -0.0124(6) 0.3295(6) 0.6952(5) 0.0323(16) Uani 1 1 d . . . . .
C15 C 1.0226(5) 0.3447(5) 0.1621(5) 0.0340(17) Uani 1 1 d . . . . .
H15A H 1.0087 0.2873 0.1767 0.041 Uiso 1 1 calc R . . . .
H15B H 1.0564 0.3489 0.2041 0.041 Uiso 1 1 calc R . . . .
C52 C 0.4081(5) 0.4550(5) 0.1788(4) 0.0288(16) Uani 1 1 d . . . . .
H52A H 0.4020 0.4029 0.1526 0.035 Uiso 1 1 calc R . . . .
H52B H 0.3488 0.5201 0.1735 0.035 Uiso 1 1 calc R . . . .
C57 C 0.7109(6) 0.3556(6) 0.0362(5) 0.0346(17) Uani 1 1 d . . . . .
H57 H 0.7772 0.2938 0.0192 0.042 Uiso 1 1 calc R . . . .
C42 C 0.3404(5) -0.0562(5) 0.4074(6) 0.0391(19) Uani 1 1 d . . . . .
H42 H 0.3270 -0.1051 0.3903 0.047 Uiso 1 1 calc R . . . .
C17 C 1.1379(6) 0.4034(6) 0.0376(5) 0.043(2) Uani 1 1 d . . . . .
H17A H 1.0721 0.4667 0.0420 0.065 Uiso 1 1 calc GR . . . .
H17B H 1.1917 0.3869 -0.0256 0.065 Uiso 1 1 calc GR . . . .
H17C H 1.1702 0.4093 0.0795 0.065 Uiso 1 1 calc GR . . . .
C48 C 0.6051(6) 0.0162(6) 0.0133(6) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.6411 -0.0056 -0.0506 0.052 Uiso 1 1 calc R . . . .
C63 C 0.8363(5) 0.0469(5) -0.0298(5) 0.0354(17) Uani 1 1 d . . . . .
H63 H 0.8676 0.0251 -0.0935 0.042 Uiso 1 1 calc R . . . .
C43 C 0.3845(6) -0.0092(5) 0.3408(5) 0.0363(18) Uani 1 1 d . . . . .
H43 H 0.4012 -0.0259 0.2782 0.044 Uiso 1 1 calc R . . . .
C31 C 0.0407(6) 0.1210(5) 0.5003(6) 0.0397(19) Uani 1 1 d . . . . .
H31 H 0.1119 0.0785 0.4568 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3152(5) -0.0340(5) 0.4980(6) 0.0341(18) Uani 1 1 d . . . . .
H41 H 0.2841 -0.0664 0.5442 0.041 Uiso 1 1 calc R . . . .
C25 C -0.0775(6) 0.2727(6) 0.7297(5) 0.0361(18) Uani 1 1 d . . . . .
H25 H -0.1565 0.3212 0.7647 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5985(5) -0.0097(5) 0.1667(5) 0.0329(17) Uani 1 1 d . . . . .
C16 C 1.1066(6) 0.3225(5) 0.0635(5) 0.0366(18) Uani 1 1 d . . . . .
H16 H 1.1748 0.2601 0.0613 0.044 Uiso 1 1 calc R . . . .
C18 C 1.0662(6) 0.3031(6) -0.0049(5) 0.045(2) Uani 1 1 d . . . . .
H18A H 1.0494 0.2484 0.0128 0.067 Uiso 1 1 calc GR . . . .
H18B H 1.1236 0.2852 -0.0666 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.9996 0.3632 -0.0050 0.067 Uiso 1 1 calc GR . . . .
C33 C -0.0451(6) 0.0960(6) 0.3964(5) 0.043(2) Uani 1 1 d . . . . .
H33A H -0.1191 0.1061 0.4059 0.051 Uiso 1 1 calc R . . . .
H33B H 0.0055 0.0234 0.3872 0.051 Uiso 1 1 calc R . . . .
C34 C -0.0066(6) 0.1406(6) 0.3089(5) 0.0397(18) Uani 1 1 d . . . . .
H34 H -0.0423 0.2139 0.3248 0.048 Uiso 1 1 calc R . . . .
C36 C -0.0476(7) 0.1243(7) 0.2392(6) 0.059(2) Uani 1 1 d . . . . .
H36A H -0.0244 0.0535 0.2304 0.088 Uiso 1 1 calc GR . . . .
H36B H -0.0165 0.1462 0.1804 0.088 Uiso 1 1 calc GR . . . .
H36C H -0.1282 0.1628 0.2619 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.1170(6) 0.1011(7) 0.2689(6) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.1387 0.1232 0.3109 0.084 Uiso 1 1 calc GR . . . .
H35B H 0.1376 0.1263 0.2092 0.084 Uiso 1 1 calc GR . . . .
H35C H 0.1547 0.0282 0.2607 0.084 Uiso 1 1 calc GR . . . .
C26 C -0.0331(7) 0.1976(6) 0.7929(6) 0.053(2) Uani 1 1 d . . . . .
H26A H -0.0736 0.1601 0.8125 0.080 Uiso 1 1 calc GR . . . .
H26B H -0.0421 0.2324 0.8470 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.0453 0.1517 0.7600 0.080 Uiso 1 1 calc GR . . . .
H4 H -0.140(6) 0.438(5) 0.681(5) 0.03(2) Uiso 1 1 d . . . . .
H3 H 0.539(7) 0.672(6) 0.421(6) 0.06(3) 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
Zn01 O3 2.000(4) . ?
Zn01 O1 1.985(4) . ?
Zn01 N2 2.050(5) . ?
Zn01 N1 2.051(5) . ?
Zn01 C37 2.591(6) . ?
Cl1 C60 1.749(7) . ?
Cl3 C50 1.737(7) . ?
Cl4 C46 1.745(7) . ?
Cl2 C64 1.738(7) . ?
O3 C37 1.289(7) . ?
O1 C51 1.290(7) . ?
O2 C51 1.247(7) . ?
O4 C37 1.231(7) . ?
O6 C6 1.239(7) . ?
O5 C24 1.219(7) . ?
N2 C23 1.331(8) . ?
N2 C19 1.343(8) . ?
N3 C2 1.398(8) . ?
N3 C6 1.358(8) . ?
N3 H3 0.81(8) . ?
N1 C1 1.335(7) . ?
N1 C5 1.363(8) . ?
N4 C22 1.401(8) . ?
N4 C24 1.369(9) . ?
N4 H4 0.91(7) . ?
N6 H6 0.8800 . ?
N6 C59 1.397(8) . ?
N6 C58 1.432(8) . ?
N5 H5 0.8800 . ?
N5 C44 1.396(8) . ?
N5 C45 1.396(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(8) . ?
C37 C38 1.514(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(8) . ?
C22 C21 1.385(9) . ?
C2 C3 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(9) . ?
C10 C11 1.387(9) . ?
C51 C52 1.511(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(9) . ?
C59 C60 1.395(9) . ?
C59 C64 1.409(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.372(9) . ?
C5 H5A 0.9500 . ?
C5 C4 1.377(9) . ?
C60 C61 1.373(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(10) . ?
C29 C30 1.401(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(9) . ?
C40 C41 1.394(9) . ?
C9 C7 1.541(10) . ?
C9 C14 1.394(9) . ?
C20 H20 0.9500 . ?
C53 C58 1.398(9) . ?
C53 C54 1.376(9) . ?
C53 C52 1.507(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.403(9) . ?
C13 C14 1.375(9) . ?
C58 C57 1.368(9) . ?
C44 C39 1.401(10) . ?
C44 C43 1.402(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.410(9) . ?
C39 C38 1.517(9) . ?
C12 C11 1.402(9) . ?
C12 C15 1.507(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(10) . ?
C6 C7 1.525(9) . ?
C4 H4A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.376(9) . ?
C11 H11 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.377(10) . ?
C56 C57 1.380(10) . ?
C55 H55 0.9500 . ?
C45 C46 1.394(10) . ?
C45 C50 1.413(10) . ?
C46 C47 1.382(10) . ?
C30 C31 1.392(10) . ?
C30 C33 1.513(10) . ?
C27 C32 1.392(10) . ?
C27 C25 1.523(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.367(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.364(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.519(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.382(11) . ?
C49 C50 1.370(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C64 C63 1.374(10) . ?
C14 H14 0.9500 . ?
C24 C25 1.531(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C57 H57 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.365(10) . ?
C42 C41 1.365(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.504(10) . ?
C48 H48 0.9500 . ?
C63 H63 0.9500 . ?
C43 H43 0.9500 . ?
C31 H31 0.9500 . ?
C41 H41 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.517(10) . ?
C16 H16 1.0000 . ?
C16 C18 1.523(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.522(10) . ?
C34 H34 1.0000 . ?
C34 C36 1.527(11) . ?
C34 C35 1.516(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O3 Zn01 N2 104.84(19) . . ?
O3 Zn01 N1 102.85(19) . . ?
O3 Zn01 C37 29.16(18) . . ?
O1 Zn01 O3 136.23(17) . . ?
O1 Zn01 N2 103.29(19) . . ?
O1 Zn01 N1 103.38(19) . . ?
O1 Zn01 C37 112.46(19) . . ?
N2 Zn01 N1 101.80(19) . . ?
N2 Zn01 C37 100.9(2) . . ?
N1 Zn01 C37 131.2(2) . . ?
C37 O3 Zn01 101.8(4) . . ?
C51 O1 Zn01 105.7(4) . . ?
C23 N2 Zn01 119.1(4) . . ?
C23 N2 C19 118.8(5) . . ?
C19 N2 Zn01 121.7(4) . . ?
C2 N3 H3 110(6) . . ?
C6 N3 C2 125.8(6) . . ?
C6 N3 H3 125(6) . . ?
C1 N1 Zn01 120.5(4) . . ?
C1 N1 C5 118.3(5) . . ?
C5 N1 Zn01 121.1(4) . . ?
C22 N4 H4 121(4) . . ?
C24 N4 C22 126.0(6) . . ?
C24 N4 H4 113(4) . . ?
C59 N6 H6 110.0 . . ?
C59 N6 C58 121.7(5) . . ?
C58 N6 H6 109.8 . . ?
C44 N5 H5 118.4 . . ?
C44 N5 C45 123.2(6) . . ?
C45 N5 H5 118.4 . . ?
N2 C23 H23 118.7 . . ?
N2 C23 C22 122.6(6) . . ?
C22 C23 H23 118.7 . . ?
O3 C37 Zn01 49.1(3) . . ?
O3 C37 C38 116.5(6) . . ?
O4 C37 Zn01 72.6(4) . . ?
O4 C37 O3 121.6(6) . . ?
O4 C37 C38 121.8(6) . . ?
C38 C37 Zn01 164.2(4) . . ?
N2 C19 H19 119.0 . . ?
N2 C19 C20 122.1(6) . . ?
C20 C19 H19 118.9 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C2 C1 H1 118.4 . . ?
C23 C22 N4 123.1(6) . . ?
C21 C22 N4 119.2(6) . . ?
C21 C22 C23 117.7(6) . . ?
C1 C2 N3 121.9(6) . . ?
C3 C2 N3 120.5(6) . . ?
C3 C2 C1 117.6(6) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
O1 C51 C52 117.4(5) . . ?
O2 C51 O1 121.4(6) . . ?
O2 C51 C52 121.2(6) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3A 120.1 . . ?
N6 C59 C64 123.5(7) . . ?
C60 C59 N6 121.7(6) . . ?
C60 C59 C64 114.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
N1 C5 H5A 119.2 . . ?
N1 C5 C4 121.7(6) . . ?
C4 C5 H5A 119.2 . . ?
C59 C60 Cl1 117.3(5) . . ?
C61 C60 Cl1 119.0(6) . . ?
C61 C60 C59 123.7(7) . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.3(6) . . ?
C30 C29 H29 118.8 . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.5(7) . . ?
C41 C40 H40 118.8 . . ?
C10 C9 C7 120.0(6) . . ?
C10 C9 C14 118.0(6) . . ?
C14 C9 C7 122.0(6) . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C58 C53 C52 121.3(6) . . ?
C54 C53 C58 118.0(6) . . ?
C54 C53 C52 120.7(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C14 C13 C12 122.1(7) . . ?
C53 C58 N6 118.0(6) . . ?
C57 C58 N6 122.5(6) . . ?
C57 C58 C53 119.5(6) . . ?
N5 C44 C39 119.3(6) . . ?
N5 C44 C43 121.9(7) . . ?
C39 C44 C43 118.8(6) . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.9(7) . . ?
C27 C28 H28 119.6 . . ?
C40 C39 C44 118.2(6) . . ?
C40 C39 C38 120.7(7) . . ?
C44 C39 C38 120.9(6) . . ?
C13 C12 C15 122.8(6) . . ?
C11 C12 C13 115.7(6) . . ?
C11 C12 C15 121.5(6) . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.8(7) . . ?
C62 C61 H61 120.6 . . ?
O6 C6 N3 122.3(6) . . ?
O6 C6 C7 123.4(6) . . ?
N3 C6 C7 114.3(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4A 120.3 . . ?
C37 C38 C39 117.3(5) . . ?
C37 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
C39 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C53 C54 H54 118.6 . . ?
C53 C54 C55 122.7(7) . . ?
C55 C54 H54 118.6 . . ?
C10 C11 C12 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C54 C55 C56 118.6(6) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N5 C45 C50 121.8(7) . . ?
C46 C45 N5 122.9(6) . . ?
C46 C45 C50 115.3(7) . . ?
C45 C46 Cl4 118.2(6) . . ?
C47 C46 Cl4 118.4(6) . . ?
C47 C46 C45 123.4(7) . . ?
C29 C30 C33 120.2(6) . . ?
C31 C30 C29 115.8(7) . . ?
C31 C30 C33 124.0(7) . . ?
C28 C27 C25 122.0(7) . . ?
C32 C27 C28 116.5(7) . . ?
C32 C27 C25 121.5(6) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(7) . . ?
C48 C47 H47 120.6 . . ?
C27 C32 H32 119.0 . . ?
C31 C32 C27 121.9(6) . . ?
C31 C32 H32 119.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C9 C7 H7 108.8 . . ?
C6 C7 C9 108.0(5) . . ?
C6 C7 H7 108.8 . . ?
C8 C7 C9 112.2(6) . . ?
C8 C7 C6 110.2(5) . . ?
C8 C7 H7 108.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C59 C64 Cl2 120.2(5) . . ?
C63 C64 Cl2 117.7(6) . . ?
C63 C64 C59 122.0(7) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
O5 C24 N4 123.1(6) . . ?
O5 C24 C25 122.6(6) . . ?
N4 C24 C25 114.3(5) . . ?
C12 C15 H15A 108.1 . . ?
C12 C15 H15B 108.1 . . ?
C12 C15 C16 116.9(6) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C51 C52 H52A 107.9 . . ?
C51 C52 H52B 107.9 . . ?
C53 C52 C51 117.5(5) . . ?
C53 C52 H52A 107.9 . . ?
C53 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
C58 C57 C56 121.6(7) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(7) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C62 C63 C64 120.5(7) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.1(7) . . ?
C42 C43 H43 119.4 . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.5(7) . . ?
C32 C31 H31 118.7 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(7) . . ?
C42 C41 H41 120.8 . . ?
C27 C25 C24 106.3(6) . . ?
C27 C25 H25 108.9 . . ?
C24 C25 H25 108.9 . . ?
C26 C25 C27 113.3(7) . . ?
C26 C25 C24 110.4(6) . . ?
C26 C25 H25 108.9 . . ?
C45 C50 Cl3 119.7(6) . . ?
C49 C50 Cl3 118.0(6) . . ?
C49 C50 C45 122.3(7) . . ?
C15 C16 H16 107.2 . . ?
C17 C16 C15 111.6(6) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 111.8(6) . . ?
C18 C16 C15 111.5(6) . . ?
C18 C16 H16 107.2 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C33 H33A 108.4 . . ?
C30 C33 H33B 108.4 . . ?
C30 C33 C34 115.4(6) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34 107.5 . . ?
C33 C34 C36 108.9(6) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 C33 113.4(7) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 111.6(7) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5056(16)
2 0.4944(16)

####################################################################### 
# 
# 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_dimef
_database_code_depnum_ccdc_archive 'CCDC 1878145'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_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         'C66 H72 N6 O6 Zn'
_chemical_formula_sum            'C66 H72 N6 O6 Zn'
_chemical_formula_weight         1110.66
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3110(6)
_cell_length_b                   30.0792(16)
_cell_length_c                   15.9722(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.395(2)
_cell_angle_gamma                90
_cell_volume                     5869.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1264 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8807. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79456
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      120.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13880
_reflns_number_total             17137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.522
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         17137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.027
_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)+(0.0612P)²+3.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) = Uanis(C33)
Uanis(C35) = Uanis(C36)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C7(H7), C16(H16), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C38(H38), C0AA(H0AA), C3(H3A), C19(H19), C5(H5A), C39(H39),
 C21(H21), C41(H41), C1(H1), C20(H20), C44(H44), C28(H28), C40(H40), C53(H53),
 C56(H56), C13(H13), C46(H46), C10(H10), C32(H32), C31(H31), C14(H14), C11(H11),
  C29(H29), C58(H58), C45(H45), C54(H54), C55(H55), C60(H60), C59(H59)
3.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C26(H26A,H26B,H26C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C49(H49A,H49B,H49C), C17(H17A,
 H17B,H17C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C)
;
_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
Zn01 Zn 0.55667(2) 0.51048(2) 0.27210(2) 0.02107(6) Uani 1 1 d . . . . .
O4 O 0.67594(10) 0.59279(5) 0.38998(8) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.76761(10) 0.48347(5) 0.25877(8) 0.0285(3) Uani 1 1 d . . . . .
O3 O 0.58406(10) 0.57046(4) 0.24675(8) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.67562(10) 0.47283(5) 0.34619(9) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.45777(11) 0.49950(5) 0.33899(9) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.46803(12) 0.49064(5) 0.14103(9) 0.0229(3) Uani 1 1 d . . . . .
N3 N 0.42705(12) 0.41060(5) 0.48513(10) 0.0244(3) Uani 1 1 d . . . . .
O5 O 0.49744(15) 0.36851(5) 0.40331(10) 0.0439(4) Uani 1 1 d . . . . .
N4 N 0.30607(13) 0.54672(5) -0.07617(10) 0.0270(3) Uani 1 1 d . . . . .
N6 N 0.97153(13) 0.45194(6) 0.31915(10) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.30547(19) 0.60331(6) 0.01747(11) 0.0622(6) Uani 1 1 d . . . . .
N5 N 0.81030(14) 0.66343(6) 0.41746(11) 0.0329(3) Uani 1 1 d . . . . .
C23 C 0.47296(13) 0.46127(6) 0.38619(11) 0.0225(3) Uani 1 1 d . . . . .
H23 H 0.528372 0.441342 0.386287 0.027 Uiso 1 1 calc R . . . .
C38 C 0.85632(15) 0.44912(6) 0.49406(12) 0.0259(3) Uani 1 1 d . . . . .
H38 H 0.787189 0.451930 0.497901 0.031 Uiso 1 1 calc R . . . .
C4 C 0.35622(13) 0.51348(6) -0.01151(11) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.41009(13) 0.45000(5) 0.43485(10) 0.0206(3) Uani 1 1 d . . . . .
C37 C 0.86260(13) 0.45415(5) 0.40921(11) 0.0217(3) Uani 1 1 d . . . . .
C0AA C 0.45905(15) 0.44817(6) 0.11342(12) 0.0274(3) Uani 1 1 d . . . . .
H0AA H 0.494222 0.425558 0.156685 0.033 Uiso 1 1 calc R . . . .
C51 C 0.64940(13) 0.59710(6) 0.30619(11) 0.0222(3) Uani 1 1 d . . . . .
C42 C 0.96465(13) 0.44735(6) 0.40280(11) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.34860(15) 0.46918(6) -0.03979(12) 0.0283(4) Uani 1 1 d . . . . .
H3A H 0.308535 0.461612 -0.101996 0.034 Uiso 1 1 calc R . . . .
C43 C 1.05451(13) 0.43737(6) 0.29217(12) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.37924(14) 0.52786(6) 0.33793(11) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.368019 0.554640 0.303881 0.029 Uiso 1 1 calc R . . . .
C24 C 0.47085(16) 0.37252(6) 0.46783(12) 0.0286(4) Uani 1 1 d . . . . .
C5 C 0.41757(14) 0.52280(6) 0.08041(11) 0.0237(3) Uani 1 1 d . . . . .
H5A H 0.423854 0.552748 0.100733 0.028 Uiso 1 1 calc R . . . .
C67 C 0.76367(13) 0.47086(6) 0.33184(11) 0.0226(3) Uani 1 1 d . . . . .
C68 C 0.77602(15) 0.66357(6) 0.32456(12) 0.0273(3) Uani 1 1 d . . . . .
C52 C 0.69424(14) 0.63393(6) 0.26890(11) 0.0242(3) Uani 1 1 d . . . . .
C39 C 0.94735(16) 0.44020(6) 0.57221(12) 0.0296(4) Uani 1 1 d . . . . .
H39 H 0.941262 0.436952 0.629177 0.036 Uiso 1 1 calc R . . . .
C21 C 0.33044(14) 0.47987(6) 0.43522(12) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.287543 0.473626 0.469220 0.030 Uiso 1 1 calc R . . . .
C41 C 1.05667(14) 0.43878(6) 0.48338(12) 0.0269(3) Uani 1 1 d . . . . .
H41 H 1.126061 0.434788 0.480571 0.032 Uiso 1 1 calc R . . . .
C25 C 0.48906(16) 0.33580(6) 0.53821(13) 0.0296(4) Uani 1 1 d . . . . .
H25 H 0.425787 0.335518 0.556983 0.035 Uiso 1 1 calc R . . . .
C27 C 0.59237(16) 0.34714(6) 0.62085(13) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.39976(16) 0.43659(6) 0.02343(13) 0.0311(4) Uani 1 1 d . . . . .
H1 H 0.394307 0.406309 0.005247 0.037 Uiso 1 1 calc R . . . .
C20 C 0.31452(15) 0.51884(6) 0.38534(12) 0.0268(3) Uani 1 1 d . . . . .
H20 H 0.259348 0.539262 0.383768 0.032 Uiso 1 1 calc R . . . .
C44 C 1.11583(16) 0.39921(7) 0.32841(13) 0.0319(4) Uani 1 1 d . . . . .
H44 H 1.103095 0.382296 0.373466 0.038 Uiso 1 1 calc R . . . .
C28 C 0.59189(17) 0.34904(6) 0.70771(13) 0.0321(4) Uani 1 1 d . . . . .
H28 H 0.526661 0.341971 0.715645 0.038 Uiso 1 1 calc R . . . .
C40 C 1.04823(15) 0.43604(6) 0.56623(12) 0.0294(4) Uani 1 1 d . . . . .
H40 H 1.112136 0.431256 0.620048 0.035 Uiso 1 1 calc R . . . .
C62 C 0.90598(17) 0.71059(7) 0.54840(13) 0.0339(4) Uani 1 1 d . . . . .
C53 C 0.65486(18) 0.63842(6) 0.17368(13) 0.0333(4) Uani 1 1 d . . . . .
H53 H 0.597826 0.619372 0.136146 0.040 Uiso 1 1 calc R . . . .
C48 C 1.06923(15) 0.46110(6) 0.22229(12) 0.0284(4) Uani 1 1 d . . . . .
C6 C 0.28410(18) 0.58943(7) -0.05932(13) 0.0366(4) Uani 1 1 d . . . . .
C57 C 0.90987(16) 0.68259(6) 0.48033(13) 0.0311(4) Uani 1 1 d . . . . .
C47 C 1.15139(16) 0.44754(7) 0.19343(13) 0.0337(4) Uani 1 1 d . . . . .
C56 C 0.81898(18) 0.69477(7) 0.28168(15) 0.0360(4) Uani 1 1 d . . . . .
H56 H 0.875491 0.714358 0.317961 0.043 Uiso 1 1 calc R . . . .
C13 C 0.46351(19) 0.70235(7) -0.10412(14) 0.0388(4) Uani 1 1 d . . . . .
H13 H 0.507291 0.722081 -0.057450 0.047 Uiso 1 1 calc R . . . .
C7 C 0.23267(19) 0.61857(7) -0.14340(14) 0.0403(5) Uani 1 1 d . . . . .
H7 H 0.198679 0.598827 -0.197785 0.048 Uiso 1 1 calc R . . . .
C46 C 1.21421(17) 0.41057(8) 0.23258(15) 0.0399(5) Uani 1 1 d . . . . .
H46 H 1.270926 0.401891 0.214092 0.048 Uiso 1 1 calc R . . . .
C9 C 0.32144(17) 0.64618(7) -0.15623(13) 0.0349(4) Uani 1 1 d . . . . .
C10 C 0.33569(19) 0.64432(7) -0.23782(14) 0.0386(5) Uani 1 1 d . . . . .
H10 H 0.292379 0.624398 -0.284282 0.046 Uiso 1 1 calc R . . . .
C32 C 0.68965(18) 0.35637(7) 0.61168(16) 0.0384(4) Uani 1 1 d . . . . .
H32 H 0.692651 0.354373 0.553354 0.046 Uiso 1 1 calc R . . . .
C61 C 1.00523(19) 0.72534(7) 0.61653(14) 0.0405(5) Uani 1 1 d . . . . .
C31 C 0.78198(18) 0.36841(8) 0.68637(19) 0.0467(6) Uani 1 1 d . . . . .
H31 H 0.847763 0.374539 0.678589 0.056 Uiso 1 1 calc R . . . .
C14 C 0.38756(19) 0.67556(7) -0.08919(14) 0.0389(5) Uani 1 1 d . . . . .
H14 H 0.380295 0.677191 -0.032456 0.047 Uiso 1 1 calc R . . . .
C11 C 0.41207(19) 0.67106(7) -0.25256(14) 0.0403(5) Uani 1 1 d . . . . .
H11 H 0.420272 0.668968 -0.308863 0.048 Uiso 1 1 calc R . . . .
C29 C 0.68477(19) 0.36104(7) 0.78295(15) 0.0413(5) Uani 1 1 d . . . . .
H29 H 0.682478 0.361914 0.841620 0.050 Uiso 1 1 calc R . . . .
C12 C 0.47693(18) 0.70089(7) -0.18658(14) 0.0369(4) Uani 1 1 d . . . . .
C16 C 0.66241(19) 0.70540(8) -0.19779(15) 0.0402(5) Uani 1 1 d . . . . .
H16 H 0.638918 0.680742 -0.243517 0.048 Uiso 1 1 calc R . . . .
C58 C 1.00928(18) 0.67152(7) 0.47638(17) 0.0410(5) Uani 1 1 d . . . . .
H58 H 1.010776 0.653745 0.427719 0.049 Uiso 1 1 calc R . . . .
C45 C 1.19568(17) 0.38614(7) 0.29808(15) 0.0390(5) Uani 1 1 d . . . . .
H45 H 1.237806 0.360198 0.322617 0.047 Uiso 1 1 calc R . . . .
C50 C 0.9952(2) 0.49961(8) 0.17803(15) 0.0408(5) Uani 1 1 d . . . . .
H50A H 0.920460 0.488731 0.144560 0.061 Uiso 1 1 calc GR . . . .
H50B H 1.020948 0.514490 0.135642 0.061 Uiso 1 1 calc GR . . . .
H50C H 0.995962 0.520703 0.225031 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.4969(2) 0.29038(7) 0.49857(16) 0.0435(5) Uani 1 1 d . . . . .
H26A H 0.429479 0.284572 0.444844 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.506727 0.267334 0.544529 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.559449 0.290090 0.480880 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.78093(19) 0.37178(7) 0.77335(18) 0.0461(5) Uani 1 1 d . . . . .
C15 C 0.5593(2) 0.73007(8) -0.20363(17) 0.0439(5) Uani 1 1 d . . . . .
H15A H 0.580968 0.754531 -0.158442 0.053 Uiso 1 1 calc R . . . .
H15B H 0.523941 0.743554 -0.264979 0.053 Uiso 1 1 calc R . . . .
C63 C 0.7979(2) 0.72457(9) 0.54858(17) 0.0496(6) Uani 1 1 d . . . . .
H63A H 0.741753 0.723389 0.486243 0.074 Uiso 1 1 calc GR . . . .
H63B H 0.803625 0.754992 0.571965 0.074 Uiso 1 1 calc GR . . . .
H63C H 0.777772 0.704448 0.587647 0.074 Uiso 1 1 calc GR . . . .
C54 C 0.6967(2) 0.66969(8) 0.13325(15) 0.0443(5) Uani 1 1 d . . . . .
H54 H 0.668739 0.672328 0.068723 0.053 Uiso 1 1 calc R . . . .
C55 C 0.7805(2) 0.69729(7) 0.18839(16) 0.0428(5) Uani 1 1 d . . . . .
H55 H 0.811579 0.718251 0.161091 0.051 Uiso 1 1 calc R . . . .
C60 C 1.10334(19) 0.71242(8) 0.61383(17) 0.0466(5) Uani 1 1 d . . . . .
H60 H 1.170123 0.721529 0.661114 0.056 Uiso 1 1 calc R . . . .
C59 C 1.10594(19) 0.68645(8) 0.54346(19) 0.0478(6) Uani 1 1 d . . . . .
H59 H 1.174065 0.678855 0.541136 0.057 Uiso 1 1 calc R . . . .
C64 C 1.0059(3) 0.75508(11) 0.69247(19) 0.0645(8) Uani 1 1 d . . . . .
H64A H 0.968341 0.782985 0.666790 0.097 Uiso 1 1 calc GR . . . .
H64B H 1.081720 0.761406 0.733757 0.097 Uiso 1 1 calc GR . . . .
H64C H 0.968211 0.740214 0.726339 0.097 Uiso 1 1 calc GR . . . .
C8 C 0.1426(2) 0.64740(9) -0.1348(2) 0.0548(6) Uani 1 1 d . . . . .
H8A H 0.086128 0.628263 -0.129058 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.109993 0.666106 -0.189181 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.174111 0.666317 -0.080592 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.7376(2) 0.73557(9) -0.22237(19) 0.0527(6) Uani 1 1 d . . . . .
H18A H 0.699599 0.746108 -0.285201 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.803374 0.719056 -0.217046 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.758645 0.761071 -0.180778 0.079 Uiso 1 1 calc GR . . . .
C49 C 1.1737(2) 0.47345(9) 0.12099(17) 0.0497(6) Uani 1 1 d . . . . .
H49A H 1.105756 0.476404 0.066397 0.075 Uiso 1 1 calc GR . . . .
H49B H 1.228278 0.457598 0.105364 0.075 Uiso 1 1 calc GR . . . .
H49C H 1.201593 0.503046 0.144463 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.7230(2) 0.68476(11) -0.10484(18) 0.0615(7) Uani 1 1 d . . . . .
H17A H 0.744914 0.708104 -0.058218 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.788286 0.669325 -0.103909 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.675066 0.663466 -0.092203 0.092 Uiso 1 1 calc GR . . . .
C33 C 0.8800(2) 0.38871(10) 0.8527(2) 0.0736(7) Uani 1 1 d . . . . .
H33A H 0.863178 0.389093 0.907750 0.088 Uiso 1 1 calc R . . . .
H33B H 0.894215 0.419744 0.839855 0.088 Uiso 1 1 calc R . . . .
C36 C 0.9782(3) 0.31873(11) 0.9134(3) 0.1003(11) Uani 1 1 d . . . . .
H36A H 0.959067 0.323733 0.965871 0.150 Uiso 1 1 calc GR . . . .
H36B H 1.048482 0.303131 0.933358 0.150 Uiso 1 1 calc GR . . . .
H36C H 0.921266 0.300675 0.867819 0.150 Uiso 1 1 calc GR . . . .
C34 C 0.9866(2) 0.36073(10) 0.8738(3) 0.0736(7) Uani 1 1 d . . . . .
H34 H 0.994845 0.355017 0.815192 0.088 Uiso 1 1 calc R . . . .
C35 C 1.0865(3) 0.38657(11) 0.9371(3) 0.1003(11) Uani 1 1 d . . . . .
H35A H 1.093403 0.414118 0.907065 0.150 Uiso 1 1 calc GR . . . .
H35B H 1.152337 0.368431 0.951154 0.150 Uiso 1 1 calc GR . . . .
H35C H 1.077843 0.393758 0.993716 0.150 Uiso 1 1 calc GR . . . .
H5 H 0.782(2) 0.6440(9) 0.4408(18) 0.047(7) Uiso 1 1 d . . . . .
H4 H 0.287(2) 0.5395(8) -0.1295(17) 0.039(6) Uiso 1 1 d . . . . .
H6 H 0.920(2) 0.4660(8) 0.2812(17) 0.036(6) Uiso 1 1 d . . . . .
H3 H 0.4025(19) 0.4096(8) 0.5275(16) 0.032(6) 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
Zn01 O3 1.9155(13) . ?
Zn01 O2 1.9240(13) . ?
Zn01 N1 2.0248(14) . ?
Zn01 N2 2.0419(14) . ?
O4 C51 1.248(2) . ?
O1 C67 1.248(2) . ?
O3 C51 1.282(2) . ?
O2 C67 1.282(2) . ?
N1 C23 1.346(2) . ?
N1 C19 1.344(2) . ?
N2 C0AA 1.341(2) . ?
N2 C5 1.345(2) . ?
N3 C22 1.399(2) . ?
N3 C24 1.362(2) . ?
N3 H3 0.86(2) . ?
O5 C24 1.221(2) . ?
N4 C4 1.402(2) . ?
N4 C6 1.368(3) . ?
N4 H4 0.82(2) . ?
N6 C42 1.382(2) . ?
N6 C43 1.406(2) . ?
N6 H6 0.83(3) . ?
O6 C6 1.218(2) . ?
N5 C68 1.368(2) . ?
N5 C57 1.428(2) . ?
N5 H5 0.86(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.399(2) . ?
C38 C39 1.377(3) . ?
C4 C3 1.398(3) . ?
C4 C5 1.396(2) . ?
C22 C21 1.392(2) . ?
C37 C42 1.417(2) . ?
C37 C67 1.490(2) . ?
C0AA H0AA 0.9500 . ?
C0AA C1 1.382(3) . ?
C51 C52 1.490(2) . ?
C42 C41 1.404(2) . ?
C3 H3A 0.9500 . ?
C3 C1 1.378(3) . ?
C43 C44 1.394(3) . ?
C43 C48 1.403(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C24 C25 1.525(2) . ?
C5 H5A 0.9500 . ?
C68 C52 1.415(2) . ?
C68 C56 1.410(3) . ?
C52 C53 1.405(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(2) . ?
C25 H25 1.0000 . ?
C25 C27 1.519(3) . ?
C25 C26 1.527(3) . ?
C27 C28 1.391(3) . ?
C27 C32 1.388(3) . ?
C1 H1 0.9500 . ?
C20 H20 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C40 H40 0.9500 . ?
C62 C57 1.392(3) . ?
C62 C61 1.409(3) . ?
C62 C63 1.500(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(3) . ?
C48 C47 1.405(2) . ?
C48 C50 1.503(3) . ?
C6 C7 1.520(3) . ?
C57 C58 1.390(3) . ?
C47 C46 1.382(3) . ?
C47 C49 1.519(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.372(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C12 1.398(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.523(3) . ?
C7 C8 1.529(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.378(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.379(3) . ?
C61 C60 1.380(3) . ?
C61 C64 1.504(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.399(4) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C12 C15 1.512(3) . ?
C16 H16 1.0000 . ?
C16 C15 1.530(3) . ?
C16 C18 1.514(4) . ?
C16 C17 1.513(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(3) . ?
C45 H45 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 C33 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.389(3) . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.380(4) . ?
C59 H59 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.567(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.437(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.525(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
O3 Zn01 O2 120.34(6) . . ?
O3 Zn01 N1 118.90(6) . . ?
O3 Zn01 N2 98.02(5) . . ?
O2 Zn01 N1 97.36(5) . . ?
O2 Zn01 N2 117.25(6) . . ?
N1 Zn01 N2 105.14(6) . . ?
C51 O3 Zn01 124.20(11) . . ?
C67 O2 Zn01 120.32(11) . . ?
C23 N1 Zn01 116.77(11) . . ?
C19 N1 Zn01 123.73(11) . . ?
C19 N1 C23 119.50(14) . . ?
C0AA N2 Zn01 123.73(12) . . ?
C0AA N2 C5 119.65(15) . . ?
C5 N2 Zn01 116.62(11) . . ?
C22 N3 H3 117.2(15) . . ?
C24 N3 C22 125.47(14) . . ?
C24 N3 H3 117.1(15) . . ?
C4 N4 H4 115.9(18) . . ?
C6 N4 C4 126.99(15) . . ?
C6 N4 H4 117.2(18) . . ?
C42 N6 C43 128.84(16) . . ?
C42 N6 H6 113.6(16) . . ?
C43 N6 H6 117.5(16) . . ?
C68 N5 C57 125.31(17) . . ?
C68 N5 H5 117.3(18) . . ?
C57 N5 H5 114.5(18) . . ?
N1 C23 H23 118.9 . . ?
N1 C23 C22 122.10(15) . . ?
C22 C23 H23 118.9 . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C39 C38 C37 121.98(16) . . ?
C3 C4 N4 119.33(15) . . ?
C5 C4 N4 122.70(16) . . ?
C5 C4 C3 117.93(16) . . ?
C23 C22 N3 122.11(15) . . ?
C23 C22 C21 118.24(15) . . ?
C21 C22 N3 119.62(14) . . ?
C38 C37 C42 118.82(15) . . ?
C38 C37 C67 117.83(14) . . ?
C42 C37 C67 123.06(14) . . ?
N2 C0AA H0AA 119.3 . . ?
N2 C0AA C1 121.45(17) . . ?
C1 C0AA H0AA 119.3 . . ?
O4 C51 O3 123.31(15) . . ?
O4 C51 C52 121.20(15) . . ?
O3 C51 C52 115.48(14) . . ?
N6 C42 C37 119.26(15) . . ?
N6 C42 C41 122.41(15) . . ?
C41 C42 C37 118.21(15) . . ?
C4 C3 H3A 120.3 . . ?
C1 C3 C4 119.35(16) . . ?
C1 C3 H3A 120.3 . . ?
C44 C43 N6 122.08(16) . . ?
C44 C43 C48 120.37(16) . . ?
C48 C43 N6 117.41(16) . . ?
N1 C19 H19 119.3 . . ?
N1 C19 C20 121.33(15) . . ?
C20 C19 H19 119.3 . . ?
N3 C24 C25 114.52(15) . . ?
O5 C24 N3 123.02(17) . . ?
O5 C24 C25 122.40(17) . . ?
N2 C5 C4 121.96(16) . . ?
N2 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
O1 C67 O2 122.27(16) . . ?
O1 C67 C37 121.78(15) . . ?
O2 C67 C37 115.91(14) . . ?
N5 C68 C52 121.44(16) . . ?
N5 C68 C56 120.25(17) . . ?
C56 C68 C52 118.26(17) . . ?
C68 C52 C51 123.21(15) . . ?
C53 C52 C51 117.88(16) . . ?
C53 C52 C68 118.89(16) . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.80(16) . . ?
C40 C39 H39 120.6 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.13(15) . . ?
C20 C21 H21 120.4 . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.24(16) . . ?
C40 C41 H41 119.4 . . ?
C24 C25 H25 108.7 . . ?
C24 C25 C26 111.07(16) . . ?
C27 C25 C24 107.57(15) . . ?
C27 C25 H25 108.7 . . ?
C27 C25 C26 111.96(16) . . ?
C26 C25 H25 108.7 . . ?
C28 C27 C25 120.98(17) . . ?
C32 C27 C25 120.92(18) . . ?
C32 C27 C28 118.10(19) . . ?
C0AA C1 H1 120.2 . . ?
C3 C1 C0AA 119.67(17) . . ?
C3 C1 H1 120.2 . . ?
C19 C20 C21 119.68(16) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.43(19) . . ?
C45 C44 H44 120.3 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.4 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.77(17) . . ?
C41 C40 H40 119.6 . . ?
C57 C62 C61 118.6(2) . . ?
C57 C62 C63 120.27(19) . . ?
C61 C62 C63 121.1(2) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.77(19) . . ?
C54 C53 H53 119.1 . . ?
C43 C48 C47 119.08(18) . . ?
C43 C48 C50 119.60(16) . . ?
C47 C48 C50 121.30(17) . . ?
N4 C6 C7 115.11(17) . . ?
O6 C6 N4 122.52(19) . . ?
O6 C6 C7 122.36(19) . . ?
C62 C57 N5 118.76(18) . . ?
C58 C57 N5 120.39(18) . . ?
C58 C57 C62 120.77(18) . . ?
C48 C47 C49 120.9(2) . . ?
C46 C47 C48 119.65(18) . . ?
C46 C47 C49 119.40(18) . . ?
C68 C56 H56 119.5 . . ?
C55 C56 C68 121.04(19) . . ?
C55 C56 H56 119.5 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C6 C7 H7 108.3 . . ?
C6 C7 C9 109.40(18) . . ?
C6 C7 C8 110.0(2) . . ?
C9 C7 H7 108.3 . . ?
C9 C7 C8 112.36(19) . . ?
C8 C7 H7 108.3 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 120.91(18) . . ?
C45 C46 H46 119.5 . . ?
C10 C9 C7 120.40(19) . . ?
C10 C9 C14 117.7(2) . . ?
C14 C9 C7 121.85(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C62 C61 C64 120.9(2) . . ?
C60 C61 C62 119.7(2) . . ?
C60 C61 C64 119.3(2) . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C13 C14 C9 121.09(19) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.39(19) . . ?
C12 C11 H11 119.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C13 C12 C15 121.6(2) . . ?
C11 C12 C13 117.4(2) . . ?
C11 C12 C15 120.9(2) . . ?
C15 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C15 111.3(2) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C15 112.0(2) . . ?
C17 C16 C18 110.5(2) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(2) . . ?
C59 C58 H58 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C30 C33 120.6(3) . . ?
C29 C30 C31 117.8(2) . . ?
C29 C30 C33 121.5(3) . . ?
C12 C15 C16 113.88(18) . . ?
C12 C15 H15A 108.8 . . ?
C12 C15 H15B 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.90(19) . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 121.03(19) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C61 C60 H60 119.5 . . ?
C61 C60 C59 121.0(2) . . ?
C59 C60 H60 119.5 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.1 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C33 H33A 108.6 . . ?
C30 C33 H33B 108.6 . . ?
C30 C33 C34 114.5(3) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C33 C34 H34 108.5 . . ?
C36 C34 C33 110.2(3) . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 110.9(3) . . ?
C35 C34 C33 110.2(3) . . ?
C35 C34 H34 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_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_diflb
_database_code_depnum_ccdc_archive 'CCDC 1878139'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H68 F2 N4 O6 Zn'
_chemical_formula_sum            'C66 H68 F2 N4 O6 Zn'
_chemical_formula_weight         1116.61
_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'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.685(2)
_cell_length_b                   15.1086(12)
_cell_length_c                   16.9734(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.536(5)
_cell_angle_gamma                90
_cell_volume                     5712.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.528941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 65461 reflections, Rint = 0.1121
 (16315 with I > 3sig(I), Rint = 0.0531)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5284
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.464
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_diffrn_special_details          
'The structure was non merohedraly twined, was solved by separating two domains in R LATT and solved by TWINABS IN Apex3 pakage software.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3263
_reflns_number_total             5284
_reflns_special_details          
;
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.243
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+36.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2615
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.579(3)
 0.421(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8B-C7
 1.6 with sigma of 0.02
 C26A-C22B
 2.2 with sigma of 0.02
 C17A-C16
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C17B)
Uanis(C11) = Uanis(C13)
Uanis(C8A) = Uanis(C8B)
Uanis(C16) = Uanis(C17A)
Uanis(C32A) = Uanis(C20B)
Uanis(C26A) = Uanis(C22B)
Uanis(C20B) = Uanis(C21B)
Uanis(C15) = Uanis(C12)
Uanis(C32B) = Uanis(C32A)
5. Others
 Sof(H23A)=Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C26A)=Sof(H26A)=
 Sof(C21B)=Sof(F2A)=Sof(C20B)=Sof(H20B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(H25A)=Sof(F1A)=Sof(C3AA)=Sof(H3AA)=Sof(C20A)=Sof(H20A)=Sof(C24B)=
 Sof(C23B)=Sof(H23B)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(1)
 Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(H15A)=Sof(H15B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(2)
 Sof(H7A)=Sof(H15C)=Sof(H15D)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7B), C7(H7A), C20A(H20A), C17B(H17B), C20B(H20B), C17A(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C25A(H25A), C31(H31), C4(H4), C27(H27), C14(H14), C28(H28),
 C29(H29), C5(H5), C10(H10), C30(H30), C23A(H23A), C13(H13), C3AA(H3AA),
 C11(H11), C23B(H23B), C26A(H26A), C22B(H22B)
6.d Idealised Me refined as rotating group:
 C32B(H32A,H32B,H32C), C8B(H8BA,H8BB,H8BC), C18B(H18A,H18B,H18C), C32A(H32D,
 H32E,H32F), C18A(H18D,H18E,H18F), C16(H16A,H16B,H16C), C16(H16D,H16E,H16F),
 C8A(H8AA,H8AB,H8AC)
;
_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
Zn01 Zn 0.500000 0.08274(8) 0.750000 0.0554(4) Uani 1 2 d S T P . .
O3 O 0.6773(3) 0.0418(4) 0.6788(4) 0.0617(15) Uani 1 1 d . . . . .
O2 O 0.5858(2) 0.1612(4) 0.9220(4) 0.0675(17) Uani 1 1 d . . . . .
N1 N 0.5096(3) -0.0011(4) 0.6645(4) 0.0489(16) Uani 1 1 d . . . . .
O1 O 0.5694(3) 0.1574(4) 0.7846(4) 0.0693(17) Uani 1 1 d . . . . .
N2 N 0.6179(3) -0.0546(4) 0.5763(5) 0.0492(17) Uani 1 1 d . . . . .
C25 C 0.6077(3) 0.4982(5) 0.9848(5) 0.0410(17) Uani 1 1 d . . . . .
C26 C 0.5966(3) 0.5786(5) 1.0237(4) 0.0405(17) Uani 1 1 d . . . . .
C2 C 0.5668(4) -0.0544(5) 0.5918(5) 0.0479(19) Uani 1 1 d . . . . .
C1 C 0.5588(4) 0.0029(5) 0.6501(5) 0.0481(19) Uani 1 1 d . . . . .
H1 H 0.588845 0.045699 0.680319 0.058 Uiso 1 1 calc R . . . .
C3 C 0.5221(3) -0.1147(5) 0.5468(5) 0.0456(18) Uani 1 1 d . . . . .
H3 H 0.526217 -0.153687 0.505816 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7017(3) 0.0423(6) 0.5095(5) 0.051(2) Uani 1 1 d . . . . .
C25A C 0.6524(4) 0.4391(5) 1.0329(7) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.675812 0.457814 1.091314 0.067 Uiso 0.594(9) 1 calc R . . A 1
C31 C 0.6434(4) 0.6302(5) 1.0803(5) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.683464 0.614807 1.091678 0.063 Uiso 1 1 calc R . . . .
C19 C 0.5954(4) 0.1849(6) 0.8611(7) 0.062(3) Uani 1 1 d . . . . .
C6 C 0.6696(4) -0.0073(5) 0.6189(5) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.4715(4) -0.1179(5) 0.5614(5) 0.0475(19) Uani 1 1 d . . . . .
H4 H 0.440329 -0.159082 0.530958 0.057 Uiso 1 1 calc R . . . .
C7 C 0.7161(3) -0.0197(6) 0.5830(6) 0.063(2) Uani 1 1 d D . . . .
H7B H 0.715890 -0.082105 0.563323 0.075 Uiso 0.345(12) 1 calc R . . B 2
H7A H 0.711203 -0.081016 0.558784 0.075 Uiso 0.655(12) 1 calc R . . B 1
C27 C 0.5385(3) 0.6026(5) 1.0094(5) 0.0492(19) Uani 1 1 d . . . . .
H27 H 0.505291 0.569026 0.969955 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6955(4) 0.0156(7) 0.4270(7) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.700845 -0.045278 0.418128 0.080 Uiso 1 1 calc R . . . .
C28 C 0.5287(4) 0.6732(6) 1.0512(6) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.488792 0.687444 1.041550 0.074 Uiso 1 1 calc R . . . .
C29 C 0.5752(4) 0.7240(5) 1.1068(6) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.567781 0.773057 1.135822 0.072 Uiso 1 1 calc R . . . .
C5 C 0.4669(4) -0.0596(5) 0.6216(5) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.432270 -0.061777 0.632456 0.067 Uiso 1 1 calc R . . . .
F1A F 0.5327(4) 0.5195(8) 0.8449(6) 0.089(4) Uani 0.594(9) 1 d . . . A 1
C10 C 0.6942(4) 0.1316(6) 0.5193(6) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.695411 0.153013 0.572651 0.082 Uiso 1 1 calc R . . . .
C30 C 0.6335(4) 0.7033(6) 1.1205(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.666126 0.739389 1.157277 0.070 Uiso 1 1 calc R . . . .
C23A C 0.5747(4) 0.4742(8) 0.8987(7) 0.070(3) Uani 1 1 d . . . . .
H23A H 0.540986 0.511854 0.870265 0.085 Uiso 0.406(9) 1 calc R . . A 2
C13 C 0.6825(6) 0.0709(7) 0.3606(8) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.675626 0.048728 0.304693 0.127 Uiso 1 1 calc R . . . .
C32B C 0.6931(9) 0.2397(15) 0.8820(13) 0.035(2) Uani 0.406(9) 1 d . . . A 2
H32A H 0.701867 0.205291 0.935126 0.052 Uiso 0.406(9) 1 calc GR . . A 2
H32B H 0.720118 0.290728 0.896247 0.052 Uiso 0.406(9) 1 calc GR . . A 2
H32C H 0.698939 0.202307 0.839122 0.052 Uiso 0.406(9) 1 calc GR . . A 2
C3AA C 0.5914(10) 0.3835(12) 0.8748(13) 0.045(4) Uani 0.594(9) 1 d . . . A 1
H3AA H 0.568404 0.362299 0.817197 0.054 Uiso 0.594(9) 1 calc R . . A 1
C20A C 0.6547(7) 0.2425(9) 0.9037(10) 0.053(4) Uani 0.594(9) 1 d . . . A 1
H20A H 0.683695 0.211462 0.957426 0.064 Uiso 0.594(9) 1 calc R . . A 1
C24B C 0.6375(8) 0.3305(10) 0.9309(15) 0.045(4) Uani 0.594(9) 1 d . . . A 1
C11 C 0.6850(6) 0.1886(7) 0.4535(7) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.682746 0.250350 0.462344 0.127 Uiso 1 1 calc R . . . .
C12 C 0.6789(9) 0.1578(8) 0.3723(9) 0.144(5) Uani 1 1 d . . . . .
C8B C 0.7837(12) 0.014(3) 0.640(2) 0.074(6) Uani 0.345(12) 1 d D . . B 2
H8BA H 0.807686 0.002432 0.607354 0.110 Uiso 0.345(12) 1 calc GR . . B 2
H8BB H 0.801093 -0.018285 0.695279 0.110 Uiso 0.345(12) 1 calc GR . . B 2
H8BC H 0.783475 0.077297 0.650821 0.110 Uiso 0.345(12) 1 calc GR . . B 2
C23B C 0.6701(8) 0.3586(11) 1.0139(11) 0.045(4) Uani 0.594(9) 1 d . . . A 1
H23B H 0.702455 0.325423 1.055605 0.054 Uiso 0.594(9) 1 calc R . . A 1
C15 C 0.6750(9) 0.2204(9) 0.3013(9) 0.144(5) Uani 1 1 d . . . . .
H15A H 0.662640 0.181367 0.249594 0.173 Uiso 0.345(12) 1 calc R . . B 1
H15B H 0.717583 0.234857 0.317338 0.173 Uiso 0.345(12) 1 calc R . . B 1
H15C H 0.695500 0.276922 0.326296 0.173 Uiso 0.655(12) 1 calc R . . B 2
H15D H 0.693544 0.194142 0.265346 0.173 Uiso 0.655(12) 1 calc R . . B 2
C26A C 0.6497(12) 0.366(2) 0.9760(19) 0.043(5) Uani 0.406(9) 1 d D . . A 2
H26A H 0.675531 0.318461 1.004682 0.052 Uiso 0.406(9) 1 calc R . . A 2
C17B C 0.6432(15) 0.306(2) 0.2630(18) 0.084(4) Uani 0.345(12) 1 d . . . B 1
H17B H 0.669183 0.347695 0.309618 0.101 Uiso 0.345(12) 1 calc R . . B 1
C18B C 0.6036(10) 0.3709(15) 0.1975(14) 0.044(6) Uani 0.345(12) 1 d . . . B 1
H18A H 0.628378 0.416424 0.187788 0.066 Uiso 0.345(12) 1 calc GR . . B 1
H18B H 0.576832 0.398687 0.219228 0.066 Uiso 0.345(12) 1 calc GR . . B 1
H18C H 0.579679 0.340354 0.142403 0.066 Uiso 0.345(12) 1 calc GR . . B 1
C21B C 0.6168(12) 0.355(2) 0.8889(17) 0.035(2) Uani 0.406(9) 1 d . . . A 2
F2A F 0.6874(7) 0.4547(10) 1.1148(10) 0.091(5) Uani 0.406(9) 1 d . . . A 2
C20B C 0.6253(7) 0.2732(11) 0.8423(11) 0.035(2) Uani 0.406(9) 1 d . . . A 2
H20B H 0.609655 0.284205 0.778166 0.042 Uiso 0.406(9) 1 calc R . . A 2
C32A C 0.6835(6) 0.2544(9) 0.8442(9) 0.035(2) Uani 0.594(9) 1 d . . . A 1
H32D H 0.688982 0.196582 0.822552 0.052 Uiso 0.594(9) 1 calc GR . . A 1
H32E H 0.722625 0.282983 0.875670 0.052 Uiso 0.594(9) 1 calc GR . . A 1
H32F H 0.657921 0.291646 0.794850 0.052 Uiso 0.594(9) 1 calc GR . . A 1
C22B C 0.5773(11) 0.4198(17) 0.8520(16) 0.043(5) Uani 0.406(9) 1 d D . . A 2
H22B H 0.552696 0.421693 0.790868 0.052 Uiso 0.406(9) 1 calc R . . A 2
C17A C 0.6128(11) 0.2341(18) 0.2508(14) 0.136(5) Uani 0.655(12) 1 d D . . B 2
H17A H 0.590575 0.176939 0.231039 0.163 Uiso 0.655(12) 1 calc R . . B 2
C18A C 0.6098(8) 0.2936(11) 0.1687(9) 0.084(4) Uani 0.655(12) 1 d . . . B 2
H18D H 0.635121 0.346232 0.190842 0.126 Uiso 0.655(12) 1 calc GR . . B 2
H18E H 0.568239 0.311904 0.133012 0.126 Uiso 0.655(12) 1 calc GR . . B 2
H18F H 0.624269 0.258535 0.133116 0.126 Uiso 0.655(12) 1 calc GR . . B 2
C16 C 0.5878(6) 0.2886(10) 0.2969(10) 0.136(5) Uani 1 1 d D . . . .
H16A H 0.557769 0.247763 0.256560 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16B H 0.568523 0.345134 0.297629 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16C H 0.605367 0.263121 0.355693 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16D H 0.590839 0.257473 0.349268 0.204 Uiso 0.655(12) 1 calc GR . . B 2
H16E H 0.545474 0.300878 0.258756 0.204 Uiso 0.655(12) 1 calc GR . . B 2
H16F H 0.610006 0.344483 0.313762 0.204 Uiso 0.655(12) 1 calc GR . . B 2
C8A C 0.7762(8) -0.0165(17) 0.6641(11) 0.074(6) Uani 0.655(12) 1 d . . . B 1
H8AA H 0.809086 -0.022265 0.646651 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H8AB H 0.778214 -0.065228 0.703361 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H8AC H 0.779911 0.040051 0.694290 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H2 H 0.616(3) -0.080(4) 0.536(4) 0.026(19) 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
Zn01 N1 2.017(6) . ?
Zn01 N1 2.017(6) 2_656 ?
Zn01 O1 1.920(6) . ?
Zn01 O1 1.920(6) 2_656 ?
O3 C6 1.205(9) . ?
O2 C19 1.210(10) . ?
N1 C1 1.340(10) . ?
N1 C5 1.326(10) . ?
O1 C19 1.246(10) . ?
N2 C2 1.396(10) . ?
N2 C6 1.365(11) . ?
C25 C26 1.464(10) . ?
C25 C25A 1.380(11) . ?
C25 C23A 1.379(11) . ?
C26 C31 1.382(10) . ?
C26 C27 1.397(10) . ?
C2 C1 1.391(10) . ?
C2 C3 1.380(11) . ?
C3 C4 1.375(11) . ?
C9 C7 1.476(12) . ?
C9 C14 1.400(11) . ?
C9 C10 1.382(12) . ?
C25A C23B 1.376(18) . ?
C25A C26A 1.44(4) . ?
C25A F2A 1.303(17) . ?
C31 C30 1.375(11) . ?
C19 C20A 1.585(16) . ?
C19 C20B 1.621(18) . ?
C6 C7 1.526(12) . ?
C4 C5 1.391(11) . ?
C7 C8B 1.60(2) . ?
C7 C8A 1.529(19) . ?
C27 C28 1.360(11) . ?
C14 C13 1.326(14) . ?
C28 C29 1.365(12) . ?
C29 C30 1.391(12) . ?
F1A C23A 1.249(14) . ?
C10 C11 1.351(13) . ?
C23A C3AA 1.54(2) . ?
C23A C22B 1.16(3) . ?
C13 C12 1.336(15) . ?
C32B C20B 1.59(3) . ?
C3AA C24B 1.38(2) . ?
C20A C24B 1.527(19) . ?
C20A C32A 1.474(18) . ?
C24B C23B 1.36(2) . ?
C11 C12 1.399(14) . ?
C12 C15 1.503(17) . ?
C15 C17B 1.50(3) . ?
C15 C17A 1.41(3) . ?
C26A C21B 1.36(4) . ?
C17B C18B 1.49(4) . ?
C17B C16 1.72(4) . ?
C21B C20B 1.52(3) . ?
C21B C22B 1.34(3) . ?
C17A C18A 1.63(3) . ?
C17A C16 1.445(17) . ?

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 Zn01 N1 102.1(3) 2_656 . ?
O1 Zn01 N1 121.0(3) 2_656 . ?
O1 Zn01 N1 102.9(3) 2_656 2_656 ?
O1 Zn01 N1 121.0(3) . 2_656 ?
O1 Zn01 N1 102.9(3) . . ?
O1 Zn01 O1 108.0(4) 2_656 . ?
C1 N1 Zn01 119.9(6) . . ?
C5 N1 Zn01 120.1(5) . . ?
C5 N1 C1 119.9(7) . . ?
C19 O1 Zn01 120.3(5) . . ?
C6 N2 C2 127.8(7) . . ?
C25A C25 C26 121.8(7) . . ?
C23A C25 C26 123.7(8) . . ?
C23A C25 C25A 114.5(8) . . ?
C31 C26 C25 121.2(7) . . ?
C31 C26 C27 117.6(7) . . ?
C27 C26 C25 121.0(7) . . ?
C1 C2 N2 123.5(8) . . ?
C3 C2 N2 117.8(7) . . ?
C3 C2 C1 118.7(7) . . ?
N1 C1 C2 121.2(8) . . ?
C4 C3 C2 119.7(7) . . ?
C14 C9 C7 123.0(8) . . ?
C10 C9 C7 120.9(7) . . ?
C10 C9 C14 116.1(9) . . ?
C25 C25A C26A 107.5(12) . . ?
C23B C25A C25 133.3(11) . . ?
F2A C25A C25 120.4(10) . . ?
F2A C25A C26A 132.1(13) . . ?
C30 C31 C26 121.5(8) . . ?
O2 C19 O1 126.1(8) . . ?
O2 C19 C20A 104.8(9) . . ?
O2 C19 C20B 133.2(10) . . ?
O1 C19 C20A 128.2(8) . . ?
O1 C19 C20B 98.2(9) . . ?
O3 C6 N2 122.6(8) . . ?
O3 C6 C7 122.7(8) . . ?
N2 C6 C7 114.7(7) . . ?
C3 C4 C5 118.5(8) . . ?
C9 C7 C6 108.2(6) . . ?
C9 C7 C8B 96.7(16) . . ?
C9 C7 C8A 121.9(11) . . ?
C6 C7 C8B 119.3(19) . . ?
C6 C7 C8A 104.0(11) . . ?
C28 C27 C26 120.9(8) . . ?
C13 C14 C9 123.3(10) . . ?
C27 C28 C29 121.1(8) . . ?
C28 C29 C30 119.4(8) . . ?
N1 C5 C4 121.9(8) . . ?
C11 C10 C9 120.4(8) . . ?
C31 C30 C29 119.4(8) . . ?
C25 C23A C3AA 114.3(12) . . ?
F1A C23A C25 123.8(11) . . ?
F1A C23A C3AA 121.9(12) . . ?
C22B C23A C25 136.6(16) . . ?
C14 C13 C12 120.0(11) . . ?
C24B C3AA C23A 124.8(15) . . ?
C24B C20A C19 107.1(11) . . ?
C32A C20A C19 112.2(11) . . ?
C32A C20A C24B 112.3(12) . . ?
C3AA C24B C20A 123.4(19) . . ?
C23B C24B C3AA 118.6(16) . . ?
C23B C24B C20A 118.0(15) . . ?
C10 C11 C12 120.7(10) . . ?
C13 C12 C11 119.2(12) . . ?
C13 C12 C15 119.0(11) . . ?
C11 C12 C15 121.5(11) . . ?
C24B C23B C25A 114.5(14) . . ?
C12 C15 C17B 136.7(18) . . ?
C17A C15 C12 104.8(16) . . ?
C21B C26A C25A 132(2) . . ?
C15 C17B C16 93.9(18) . . ?
C18B C17B C15 160(3) . . ?
C18B C17B C16 89(2) . . ?
C26A C21B C20B 121(3) . . ?
C22B C21B C26A 113(3) . . ?
C22B C21B C20B 126(3) . . ?
C32B C20B C19 98.0(13) . . ?
C21B C20B C19 112.7(13) . . ?
C21B C20B C32B 113.0(17) . . ?
C23A C22B C21B 116(3) . . ?
C15 C17A C18A 103.6(18) . . ?
C15 C17A C16 111.2(18) . . ?
C16 C17A C18A 105.9(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.579(3)
2 0.421(3)

####################################################################### 
# 
# 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_difen
_database_code_depnum_ccdc_archive 'CCDC 1878144'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H70 N4 O8 Zn, O1'
_chemical_formula_sum            'C66 H70 N4 O9 Zn'
_chemical_formula_weight         1128.63
_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                   15.383(3)
_cell_length_b                   15.436(3)
_cell_length_c                   16.171(3)
_cell_angle_alpha                117.007(5)
_cell_angle_beta                 102.705(6)
_cell_angle_gamma                105.979(6)
_cell_volume                     3010.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.625
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1285 before and 0.0884 after correction. The Ratio of minimum to maximum transmission is 0.6344. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.2249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28760
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.681
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5121
_reflns_number_total             14300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.962
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14300
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.2510
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      0.976
_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)+(0.1273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.3041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O5-C29
 2.5 with sigma of 0.02
 H48A-H48A_$1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C26, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C28)
Uanis(C32) = Uanis(C33)
Uanis(C31) = Uanis(C30)
Uanis(C16A) = Uanis(C17A)
Uanis(C17B) = Uanis(C17A)
Uanis(O9B) = Uanis(O9A)
Uanis(C16B) = Uanis(C16A)
Uanis(C49) = Uanis(C52A)
Uanis(C36B) = Uanis(C36A)
Uanis(C57B) = Uanis(C59A)
Uanis(C55B) = Uanis(C55A)
Uanis(C49) = Uanis(C50)
5. Rigid body (RIGU) restrains
 C55B, C60B, C59B, C58B, C57B, C56B, O8B, C61B, C66B, C65B, C64B, C63B, C62B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36B, C55A, C56A, C57A, C58A, C59A, C60A, O8A, C61A, C62A, C63A, C64A, C65A,
 C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H54A)=Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(C66A)=Sof(H66A)=
 Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(H64A)=Sof(C63A)=Sof(H63A)=Sof(C62A)=
 Sof(H62A)=Sof(O8A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(H54)=Sof(C56B)=Sof(H56B)=Sof(O8B)=Sof(C61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=
 Sof(H63B)=Sof(C64B)=Sof(H64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=
 Sof(C59B)=Sof(C58B)=Sof(H58B)=Sof(C60B)=Sof(H60B)=Sof(C57B)=Sof(H57B)=
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C55B)=FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(H15C)=Sof(H15D)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(H49)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(3)
 Sof(H49A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(3)
 Sof(O9A)=1-FVAR(4)
 Sof(O9B)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C40(H40), C7(H7), C20(H20), C54(H54A), C54(H54), C49(H49A), C49(H49),
 C16A(H16A), C16B(H16B)
7.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C15(H15A,H15B), C15(H15C,H15D)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C38(H38), C34(H34), C1(H1), C36(H36), C3(H3), C2(H2A), C37(H37),
 C43(H43), C47(H47), C46(H46), C27(H27), C44(H44), C10(H10), C14(H14), C11(H11),
  C13(H13), C25(H25), C23(H23), C24(H24), C56B(H56B), C62B(H62B), C63B(H63B),
 C64B(H64B), C65B(H65B), C66B(H66B), C56A(H56A), C58A(H58A), C59A(H59A),
 C60A(H60A), C58B(H58B), C60B(H60B), C57B(H57B), C66A(H66A), C65A(H65A),
 C64A(H64A), C63A(H63A), C62A(H62A), C33(H33), C32(H32), C31(H31), C30(H30),
 C29(H29)
7.d Fitted hexagon refined as free rotating group:
 C61B(C62B,C63B,C64B,C65B,C66B), C55A(C56A,C57A,C58A,C59A,C60A), C61A(C66A,
 C65A,C64A,C63A,C62A), C33(C32,C31,C30,C29,C28)
7.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C50(H50A,H50B,
 H50C), C36B(H36A,H36B,H36C), C52A(H52A,H52B,H52C), C18(H18A,H18B,H18C),
 C18(H18D,H18E,H18F), C17B(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C51A(H51A,
 H51B,H51C), C36A(H36D,H36E,H36F)
;
_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
Zn01 Zn 0.73448(5) 0.47800(6) 0.45343(5) 0.0539(3) Uani 1 1 d . . . . .
O3 O 0.7269(3) 0.5983(4) 0.4304(3) 0.0646(12) Uani 1 1 d . . . . .
O2 O 0.7040(3) 0.3195(3) 0.3735(3) 0.0548(11) Uani 1 1 d . . . . .
N1 N 0.6529(3) 0.4869(4) 0.5406(4) 0.0471(12) Uani 1 1 d . . . . .
O1 O 0.5835(3) 0.3419(4) 0.2957(3) 0.0717(13) Uani 1 1 d . . . . .
O4 O 0.7879(3) 0.5016(4) 0.3351(3) 0.0710(13) Uani 1 1 d . . . . .
N3 N 0.8773(3) 0.5433(4) 0.5528(4) 0.0481(12) Uani 1 1 d . . . . .
O6 O 0.4431(3) 0.1788(3) 0.4175(4) 0.0819(16) Uani 1 1 d . . . . .
O7 O 1.0465(3) 0.8104(4) 0.5647(4) 0.0783(15) Uani 1 1 d . . . . .
N4 N 1.1254(4) 0.7231(5) 0.6048(4) 0.0536(15) Uani 1 1 d . . . . .
N2 N 0.4138(4) 0.3186(4) 0.5172(4) 0.0579(15) Uani 1 1 d . . . . .
C5 C 0.9515(4) 0.6153(4) 0.5538(4) 0.0464(15) Uani 1 1 d . . . . .
H5 H 0.934934 0.641718 0.512690 0.056 Uiso 1 1 calc R . . . .
C4 C 1.0502(4) 0.6528(4) 0.6108(4) 0.0427(14) Uani 1 1 d . . . . .
C38 C 0.6710(4) 0.5813(5) 0.6184(5) 0.0636(19) Uani 1 1 d . . . . .
H38 H 0.729055 0.642652 0.641256 0.076 Uiso 1 1 calc R . . . .
C19 C 0.6245(5) 0.2831(5) 0.2987(5) 0.0584(18) Uani 1 1 d . . . . .
C34 C 0.5714(4) 0.4004(5) 0.5091(4) 0.0502(16) Uani 1 1 d . . . . .
H34 H 0.558982 0.332209 0.453910 0.060 Uiso 1 1 calc R . . . .
C35 C 0.5039(4) 0.4073(5) 0.5548(4) 0.0497(16) Uani 1 1 d . . . . .
C1 C 0.9023(4) 0.5084(5) 0.6120(5) 0.0588(18) Uani 1 1 d . . . . .
H1 H 0.851387 0.459415 0.614548 0.071 Uiso 1 1 calc R . . . .
C36 C 0.5243(4) 0.5058(5) 0.6347(5) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.479900 0.513143 0.667271 0.081 Uiso 1 1 calc R . . . .
C53 C 0.7603(4) 0.5745(6) 0.3611(5) 0.065(2) Uani 1 1 d . . . . .
C3 C 1.0742(5) 0.6139(6) 0.6699(5) 0.0604(18) Uani 1 1 d . . . . .
H3 H 1.141290 0.637377 0.709879 0.073 Uiso 1 1 calc R . . . .
C22 C 0.6481(4) 0.1518(5) 0.1554(5) 0.0614(19) Uani 1 1 d . . . . .
C2 C 0.9997(5) 0.5409(6) 0.6701(6) 0.075(2) Uani 1 1 d . . . . .
H2A H 1.014813 0.512665 0.709867 0.090 Uiso 1 1 calc R . . . .
C42 C 0.2159(4) 0.1409(5) 0.3268(6) 0.065(2) Uani 1 1 d . . . . .
C37 C 0.6075(5) 0.5936(5) 0.6681(5) 0.074(2) Uani 1 1 d . . . . .
H37 H 0.622268 0.662181 0.724342 0.089 Uiso 1 1 calc R . . . .
C6 C 1.1202(5) 0.7948(6) 0.5804(5) 0.0633(18) Uani 1 1 d . . . . .
C39 C 0.3869(5) 0.2137(6) 0.4490(5) 0.0641(19) Uani 1 1 d . . . . .
C43 C 0.2368(5) 0.1162(5) 0.2417(6) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.290326 0.097761 0.236895 0.090 Uiso 1 1 calc R . . . .
C40 C 0.2766(5) 0.1378(5) 0.4119(6) 0.076(2) Uani 1 1 d . . . . .
H40 H 0.255845 0.168154 0.469245 0.092 Uiso 1 1 calc R . . . .
C47 C 0.1385(5) 0.1687(5) 0.3310(6) 0.073(2) Uani 1 1 d . . . . .
H47 H 0.123081 0.186587 0.388639 0.088 Uiso 1 1 calc R . . . .
C7 C 1.2138(5) 0.8539(6) 0.5731(6) 0.075(2) Uani 1 1 d . . . . .
H7 H 1.271997 0.858381 0.619945 0.090 Uiso 1 1 calc R . . . .
C20 C 0.5815(4) 0.1662(5) 0.2134(5) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.584398 0.124260 0.245464 0.082 Uiso 1 1 calc R . . . .
C54 C 0.7639(5) 0.6375(7) 0.3106(6) 0.081(2) Uani 1 1 d . . . . .
H54A H 0.805665 0.716273 0.361983 0.097 Uiso 0.379(6) 1 calc R . P A 2
H54 H 0.776544 0.709522 0.367916 0.097 Uiso 0.621(6) 1 calc R . P A 1
C9 C 1.2037(5) 0.7841(6) 0.4643(6) 0.077(2) Uani 1 1 d . . . . .
C46 C 0.0836(5) 0.1711(6) 0.2540(7) 0.081(2) Uani 1 1 d . . . . .
H46 H 0.031231 0.191524 0.259554 0.097 Uiso 1 1 calc R . . . .
C27 C 0.6854(6) 0.0799(6) 0.1411(6) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.669521 0.033811 0.164656 0.099 Uiso 1 1 calc R . . . .
C44 C 0.1808(5) 0.1183(6) 0.1648(6) 0.080(2) Uani 1 1 d . . . . .
H44 H 0.195987 0.101054 0.106982 0.096 Uiso 1 1 calc R . . . .
C10 C 1.2779(6) 0.7547(7) 0.4455(7) 0.086(2) Uani 1 1 d . . . . .
H10 H 1.335590 0.777748 0.500765 0.103 Uiso 1 1 calc R . . . .
C14 C 1.1208(6) 0.7485(7) 0.3845(7) 0.094(3) Uani 1 1 d . . . . .
H14 H 1.069404 0.768311 0.396474 0.112 Uiso 1 1 calc R . . . .
C41 C 0.2632(6) 0.0264(6) 0.3833(8) 0.103(3) Uani 1 1 d . . . . .
H41A H 0.194545 -0.017085 0.366952 0.154 Uiso 1 1 calc GR . . . .
H41B H 0.307472 0.030631 0.440187 0.154 Uiso 1 1 calc GR . . . .
H41C H 0.278645 -0.007127 0.324040 0.154 Uiso 1 1 calc GR . . . .
C11 C 1.2694(7) 0.6922(9) 0.3473(8) 0.109(3) Uani 1 1 d . . . . .
H11 H 1.322409 0.675359 0.336578 0.130 Uiso 1 1 calc R . . . .
C45 C 0.1023(5) 0.1451(5) 0.1698(7) 0.079(2) Uani 1 1 d . . . . .
C8 C 1.2299(6) 0.9654(7) 0.6026(7) 0.099(3) Uani 1 1 d . . . . .
H8A H 1.172490 0.962724 0.558961 0.148 Uiso 1 1 calc GR . . . .
H8B H 1.289066 0.998881 0.594873 0.148 Uiso 1 1 calc GR . . . .
H8C H 1.238866 1.007892 0.673464 0.148 Uiso 1 1 calc GR . . . .
C12 C 1.1850(8) 0.6537(8) 0.2641(8) 0.106(3) Uani 1 1 d . . . . .
C26 C 0.7509(6) 0.0747(8) 0.0884(6) 0.087(3) Uani 1 1 d . U . . .
C13 C 1.1099(7) 0.6826(9) 0.2840(8) 0.120(3) Uani 1 1 d . . . . .
H13 H 1.050781 0.657511 0.229153 0.144 Uiso 1 1 calc R . . . .
C25 C 0.7655(6) 0.1291(7) 0.0456(6) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.803663 0.118827 0.006135 0.107 Uiso 1 1 calc R . . . .
C23 C 0.6661(8) 0.2118(7) 0.1133(8) 0.120(4) Uani 1 1 d . . . . .
H23 H 0.637782 0.261136 0.121962 0.143 Uiso 1 1 calc R . . . .
C24 C 0.7248(9) 0.2012(8) 0.0585(8) 0.137(4) Uani 1 1 d . . . . .
H24 H 0.736833 0.243077 0.030181 0.164 Uiso 1 1 calc R . . . .
C48 C 0.0435(7) 0.1515(6) 0.0850(8) 0.126(4) Uani 1 1 d . . . . .
H48A H 0.016411 0.079227 0.022067 0.151 Uiso 1 1 calc DR . . . .
H48B H -0.013753 0.161013 0.099153 0.151 Uiso 1 1 calc R . . . .
C15 C 1.1732(8) 0.5814(8) 0.1506(9) 0.129(4) Uani 1 1 d . . . . .
H15A H 1.198172 0.527088 0.144441 0.155 Uiso 0.598(9) 1 calc R . P B 1
H15B H 1.102369 0.542732 0.104354 0.155 Uiso 0.598(9) 1 calc R . P B 1
H15C H 1.236716 0.578872 0.150245 0.155 Uiso 0.402(9) 1 calc R . P B 2
H15D H 1.122923 0.506919 0.118169 0.155 Uiso 0.402(9) 1 calc R . P B 2
C21 C 0.4770(5) 0.1216(8) 0.1465(7) 0.143(5) Uani 1 1 d . . . . .
H21A H 0.437125 0.129387 0.186850 0.214 Uiso 1 1 calc GR . . . .
H21B H 0.453573 0.045151 0.094745 0.214 Uiso 1 1 calc GR . . . .
H21C H 0.470802 0.160825 0.113587 0.214 Uiso 1 1 calc GR . . . .
C49 C 0.0814(11) 0.2253(14) 0.0605(13) 0.172(4) Uani 1 1 d . . . . .
H49A H 0.149633 0.239431 0.062896 0.206 Uiso 0.406(19) 1 calc R . P C 2
H49 H 0.114892 0.185468 0.021985 0.206 Uiso 0.594(19) 1 calc R . P C 1
C50 C 0.0078(8) 0.2105(11) -0.0327(10) 0.172(4) Uani 1 1 d . . . . .
H50A H -0.039630 0.134498 -0.079194 0.258 Uiso 1 1 calc GR . . . .
H50B H 0.044145 0.232883 -0.067646 0.258 Uiso 1 1 calc GR . . . .
H50C H -0.027548 0.254720 -0.010280 0.258 Uiso 1 1 calc GR . . . .
C56B C 0.6212(14) 0.5019(13) 0.1612(12) 0.133(7) Uani 0.621(6) 1 d . U P A 1
H56B H 0.654691 0.458418 0.160410 0.159 Uiso 0.621(6) 1 calc R . P A 1
O8B O 0.4966(8) 0.6999(11) 0.1431(11) 0.145(4) Uani 0.621(6) 1 d . U P A 1
C61B C 0.4966(8) 0.7868(9) 0.2224(10) 0.127(6) Uani 0.621(6) 1 d . U P A 1
C62B C 0.4894(8) 0.8693(12) 0.2119(10) 0.142(6) Uani 0.621(6) 1 d G U P A 1
H62B H 0.490093 0.868019 0.152709 0.170 Uiso 0.621(6) 1 calc R . P A 1
C63B C 0.4811(8) 0.9538(9) 0.2879(12) 0.143(7) Uani 0.621(6) 1 d G U P A 1
H63B H 0.476173 1.010245 0.280676 0.171 Uiso 0.621(6) 1 calc R . P A 1
C64B C 0.4801(7) 0.9558(8) 0.3744(10) 0.136(6) Uani 0.621(6) 1 d G U P A 1
H64B H 0.474417 1.013493 0.426373 0.164 Uiso 0.621(6) 1 calc R . P A 1
C65B C 0.4873(7) 0.8732(10) 0.3850(9) 0.125(5) Uani 0.621(6) 1 d G U P A 1
H65B H 0.486581 0.874513 0.444104 0.150 Uiso 0.621(6) 1 calc R . P A 1
C66B C 0.4956(7) 0.7887(8) 0.3089(11) 0.129(6) Uani 0.621(6) 1 d G U P A 1
H66B H 0.500502 0.732286 0.316138 0.155 Uiso 0.621(6) 1 calc R . P A 1
C55A C 0.6597(9) 0.6151(12) 0.2702(13) 0.063(3) Uani 0.379(6) 1 d . U P A 2
C56A C 0.6537(10) 0.7127(10) 0.3029(13) 0.078(6) Uani 0.379(6) 1 d G U P A 2
H56A H 0.712077 0.778524 0.345593 0.093 Uiso 0.379(6) 1 calc R . P A 2
C57A C 0.5625(12) 0.7140(11) 0.2730(13) 0.106(8) Uani 0.379(6) 1 d G U P A 2
C58A C 0.4771(9) 0.6177(14) 0.2104(14) 0.103(7) Uani 0.379(6) 1 d G U P A 2
H58A H 0.414722 0.618645 0.190025 0.124 Uiso 0.379(6) 1 calc R . P A 2
C59A C 0.4831(10) 0.5201(11) 0.1778(12) 0.148(6) Uani 0.379(6) 1 d G U P A 2
H59A H 0.424720 0.454314 0.135075 0.177 Uiso 0.379(6) 1 calc R . P A 2
C60A C 0.5743(12) 0.5188(10) 0.2077(11) 0.065(4) Uani 0.379(6) 1 d G U P A 2
H60A H 0.578395 0.452086 0.185384 0.078 Uiso 0.379(6) 1 calc R . P A 2
C59B C 0.5324(11) 0.6318(13) 0.1558(14) 0.121(6) Uani 0.621(6) 1 d . U P A 1
C58B C 0.4826(15) 0.5229(16) 0.0875(18) 0.214(14) Uani 0.621(6) 1 d . U P A 1
H58B H 0.416210 0.491816 0.041148 0.257 Uiso 0.621(6) 1 calc R . P A 1
C60B C 0.6264(9) 0.6727(11) 0.2289(11) 0.078(4) Uani 0.621(6) 1 d . U P A 1
H60B H 0.663961 0.748435 0.274323 0.094 Uiso 0.621(6) 1 calc R . P A 1
C57B C 0.5316(13) 0.4558(14) 0.0866(14) 0.148(6) Uani 0.621(6) 1 d . U P A 1
H57B H 0.501713 0.381139 0.034850 0.177 Uiso 0.621(6) 1 calc R . P A 1
C61A C 0.5173(16) 0.8422(15) 0.2589(12) 0.089(8) Uani 0.379(6) 1 d . U P A 2
C66A C 0.5137(14) 0.7983(14) 0.1611(12) 0.107(9) Uani 0.379(6) 1 d G U P A 2
H66A H 0.538086 0.745705 0.135325 0.129 Uiso 0.379(6) 1 calc R . P A 2
C65A C 0.4745(14) 0.8314(14) 0.1009(10) 0.108(8) Uani 0.379(6) 1 d G U P A 2
H65A H 0.472114 0.801378 0.034087 0.130 Uiso 0.379(6) 1 calc R . P A 2
C64A C 0.4389(13) 0.9084(14) 0.1386(13) 0.142(11) Uani 0.379(6) 1 d G U P A 2
H64A H 0.412109 0.930977 0.097507 0.171 Uiso 0.379(6) 1 calc R . P A 2
C63A C 0.4424(12) 0.9523(12) 0.2364(14) 0.100(7) Uani 0.379(6) 1 d G U P A 2
H63A H 0.418075 1.004905 0.262164 0.120 Uiso 0.379(6) 1 calc R . P A 2
C62A C 0.4816(15) 0.9192(14) 0.2966(11) 0.098(8) Uani 0.379(6) 1 d G U P A 2
H62A H 0.484046 0.949233 0.363404 0.118 Uiso 0.379(6) 1 calc R . P A 2
C36B C 0.811(2) 0.591(2) 0.2317(19) 0.138(11) Uani 0.621(6) 1 d . U P A 2
H36A H 0.876366 0.599770 0.267596 0.208 Uiso 0.621(6) 1 calc GR . P A 2
H36B H 0.817577 0.629970 0.198043 0.208 Uiso 0.621(6) 1 calc GR . P A 2
H36C H 0.768194 0.514133 0.180926 0.208 Uiso 0.621(6) 1 calc GR . P A 2
C55B C 0.6651(9) 0.6058(11) 0.2361(10) 0.063(3) Uani 0.621(6) 1 d . U P A 1
O8A O 0.5601(18) 0.8178(16) 0.3203(14) 0.139(8) Uani 0.379(6) 1 d . U P A 2
O9B O 0.9429(15) 0.8939(17) 0.4847(18) 0.257(10) Uani 0.628(12) 1 d . . P D 2
C52A C 0.075(3) 0.312(3) 0.148(3) 0.172(4) Uani 0.406(19) 1 d . . P C 2
H52A H 0.006514 0.301799 0.130966 0.258 Uiso 0.406(19) 1 calc GR . P C 2
H52B H 0.116929 0.381944 0.162757 0.258 Uiso 0.406(19) 1 calc GR . P C 2
H52C H 0.097853 0.307853 0.207105 0.258 Uiso 0.406(19) 1 calc GR . P C 2
C18 C 1.2025(10) 0.7379(11) 0.1311(10) 0.164(5) Uani 1 1 d . . . . .
H18A H 1.132536 0.708355 0.088476 0.246 Uiso 0.598(9) 1 calc GR . P B 1
H18B H 1.243098 0.777440 0.109625 0.246 Uiso 0.598(9) 1 calc GR . P B 1
H18C H 1.215086 0.787007 0.202090 0.246 Uiso 0.598(9) 1 calc GR . P B 1
H18D H 1.186335 0.785133 0.184453 0.246 Uiso 0.402(9) 1 calc GR . P B 2
H18E H 1.192296 0.752135 0.077366 0.246 Uiso 0.402(9) 1 calc GR . P B 2
H18F H 1.271765 0.752019 0.159891 0.246 Uiso 0.402(9) 1 calc GR . P B 2
C16A C 1.2282(16) 0.6485(17) 0.1208(13) 0.127(4) Uani 0.598(9) 1 d . . P B 1
H16A H 1.298646 0.684178 0.169522 0.152 Uiso 0.598(9) 1 calc R . P B 1
C16B C 1.141(2) 0.630(3) 0.091(2) 0.127(4) Uani 0.402(9) 1 d . . P B 2
H16B H 1.072863 0.622268 0.083284 0.152 Uiso 0.402(9) 1 calc R . P B 2
C17B C 1.139(2) 0.559(2) -0.0156(18) 0.127(4) Uani 0.402(9) 1 d . . P B 2
H17A H 1.202469 0.590358 -0.017013 0.190 Uiso 0.402(9) 1 calc GR . P B 2
H17B H 1.086332 0.554219 -0.066669 0.190 Uiso 0.402(9) 1 calc GR . P B 2
H17C H 1.125383 0.486133 -0.030426 0.190 Uiso 0.402(9) 1 calc GR . P B 2
C17A C 1.2250(14) 0.5686(15) 0.0171(12) 0.127(4) Uani 0.598(9) 1 d . . P B 1
H17D H 1.262187 0.528780 0.025682 0.190 Uiso 0.598(9) 1 calc GR . P B 1
H17E H 1.254676 0.608605 -0.010048 0.190 Uiso 0.598(9) 1 calc GR . P B 1
H17F H 1.156290 0.517930 -0.030067 0.190 Uiso 0.598(9) 1 calc GR . P B 1
C51A C 0.1668(15) 0.3238(12) 0.1254(13) 0.133(9) Uani 0.594(19) 1 d . . P C 1
H51A H 0.158024 0.369486 0.186073 0.200 Uiso 0.594(19) 1 calc GR . P C 1
H51B H 0.177896 0.360495 0.090033 0.200 Uiso 0.594(19) 1 calc GR . P C 1
H51C H 0.223850 0.309983 0.145193 0.200 Uiso 0.594(19) 1 calc GR . P C 1
C36A C 0.844(4) 0.665(4) 0.286(3) 0.138(11) Uani 0.379(6) 1 d . . P A 1
H36D H 0.892221 0.642252 0.310522 0.208 Uiso 0.379(6) 1 calc GR . P A 1
H36E H 0.875998 0.743405 0.318596 0.208 Uiso 0.379(6) 1 calc GR . P A 1
H36F H 0.821734 0.629177 0.212521 0.208 Uiso 0.379(6) 1 calc GR . P A 1
O9A O 1.000(3) 0.985(3) 0.452(3) 0.257(10) Uani 0.372(12) 1 d . . P D 1
O5 O 0.8026(9) 0.0184(9) 0.0793(9) 0.240(6) Uani 1 1 d D U . . .
C33 C 0.8618(6) -0.0536(7) 0.1852(7) 0.196(5) Uani 1 1 d . . . . .
H33 H 0.922194 0.007856 0.234777 0.235 Uiso 1 1 calc R . . . .
C32 C 0.8391(7) -0.1487(9) 0.1824(7) 0.196(5) Uani 1 1 d G . . . .
H32 H 0.884061 -0.152271 0.230201 0.235 Uiso 1 1 calc R . . . .
C31 C 0.7507(8) -0.2386(6) 0.1098(8) 0.181(4) Uani 1 1 d G . . . .
H31 H 0.735227 -0.303562 0.107992 0.218 Uiso 1 1 calc R . . . .
C30 C 0.6850(6) -0.2333(6) 0.0400(7) 0.181(4) Uani 1 1 d G . . . .
H30 H 0.624526 -0.294726 -0.009643 0.218 Uiso 1 1 calc R . . . .
C29 C 0.7076(7) -0.1382(8) 0.0427(7) 0.186(6) Uani 1 1 d DG . . . .
H29 H 0.662658 -0.134600 -0.005068 0.223 Uiso 1 1 calc R . . . .
C28 C 0.7960(8) -0.0483(6) 0.1153(9) 0.186(6) Uani 1 1 d G . . . .
H4 H 1.173(4) 0.723(5) 0.619(4) 0.047(19) Uiso 1 1 d . . . . .
H2 H 0.379(4) 0.348(4) 0.540(4) 0.055(18) 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
Zn01 O3 2.081(5) . ?
Zn01 O2 2.027(4) . ?
Zn01 N1 2.068(4) . ?
Zn01 O1 2.480(5) . ?
Zn01 O4 2.373(5) . ?
Zn01 N3 2.045(5) . ?
Zn01 C19 2.583(7) . ?
Zn01 C53 2.561(8) . ?
O3 C53 1.280(7) . ?
O2 C19 1.277(7) . ?
N1 C38 1.319(7) . ?
N1 C34 1.338(7) . ?
O1 C19 1.250(7) . ?
O4 C53 1.239(7) . ?
N3 C5 1.348(7) . ?
N3 C1 1.332(8) . ?
O6 C39 1.224(7) . ?
O7 C6 1.220(7) . ?
N4 C4 1.407(8) . ?
N4 C6 1.349(9) . ?
N4 H4 0.72(5) . ?
N2 C35 1.411(7) . ?
N2 C39 1.349(8) . ?
N2 H2 0.84(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(7) . ?
C4 C3 1.378(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.395(8) . ?
C19 C20 1.510(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(7) . ?
C35 C36 1.362(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.358(9) . ?
C53 C54 1.526(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.370(9) . ?
C22 C20 1.529(8) . ?
C22 C27 1.337(9) . ?
C22 C23 1.383(11) . ?
C2 H2A 0.9500 . ?
C42 C43 1.389(9) . ?
C42 C40 1.513(10) . ?
C42 C47 1.376(8) . ?
C37 H37 0.9500 . ?
C6 C7 1.539(9) . ?
C39 C40 1.559(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(10) . ?
C40 H40 1.0000 . ?
C40 C41 1.502(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.364(11) . ?
C7 H7 1.0000 . ?
C7 C9 1.531(10) . ?
C7 C8 1.489(10) . ?
C20 H20 1.0000 . ?
C20 C21 1.476(9) . ?
C54 H54A 1.0000 . ?
C54 H54 1.0000 . ?
C54 C55A 1.465(13) . ?
C54 C36B 1.590(18) . ?
C54 C55B 1.500(14) . ?
C54 C36A 1.40(4) . ?
C9 C10 1.383(9) . ?
C9 C14 1.357(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.355(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.452(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.410(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(12) . ?
C45 C48 1.528(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 C13 1.398(12) . ?
C12 C15 1.591(13) . ?
C26 C25 1.314(11) . ?
C26 O5 1.314(9) . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.379(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(12) . ?
C24 H24 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.393(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16A 1.47(2) . ?
C15 C16B 1.55(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C49 H49A 1.0000 . ?
C49 H49 1.0000 . ?
C49 C50 1.549(16) . ?
C49 C52A 1.48(4) . ?
C49 C51A 1.408(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C56B H56B 0.9500 . ?
C56B C57B 1.35(2) . ?
C56B C55B 1.331(18) . ?
O8B C61B 1.371(16) . ?
O8B C59B 1.382(15) . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C63B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C64B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C57A O8A 1.444(18) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C59B C58B 1.37(2) . ?
C59B C60B 1.399(17) . ?
C58B H58B 0.9500 . ?
C58B C57B 1.44(2) . ?
C60B H60B 0.9500 . ?
C60B C55B 1.361(15) . ?
C57B H57B 0.9500 . ?
C61A C66A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A O8A 1.32(2) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 C16A 1.487(19) . ?
C18 C16B 1.40(3) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.54(2) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.55(3) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
O9A O9A 1.41(8) 2_776 ?
O5 C28 1.386(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?

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
O3 Zn01 O1 90.23(16) . . ?
O3 Zn01 O4 58.51(16) . . ?
O3 Zn01 C19 115.2(2) . . ?
O3 Zn01 C53 29.77(18) . . ?
O2 Zn01 O3 140.26(17) . . ?
O2 Zn01 N1 103.26(18) . . ?
O2 Zn01 O1 57.53(15) . . ?
O2 Zn01 O4 90.93(17) . . ?
O2 Zn01 N3 101.04(17) . . ?
O2 Zn01 C19 29.10(17) . . ?
O2 Zn01 C53 115.9(2) . . ?
N1 Zn01 O3 99.52(17) . . ?
N1 Zn01 O1 90.97(16) . . ?
N1 Zn01 O4 155.94(17) . . ?
N1 Zn01 C19 99.43(18) . . ?
N1 Zn01 C53 128.47(19) . . ?
O1 Zn01 C19 28.50(16) . . ?
O1 Zn01 C53 83.68(19) . . ?
O4 Zn01 O1 80.28(15) . . ?
O4 Zn01 C19 83.51(19) . . ?
O4 Zn01 C53 28.75(16) . . ?
N3 Zn01 O3 104.12(19) . . ?
N3 Zn01 N1 104.67(18) . . ?
N3 Zn01 O1 156.43(15) . . ?
N3 Zn01 O4 91.26(18) . . ?
N3 Zn01 C19 129.13(18) . . ?
N3 Zn01 C53 99.4(2) . . ?
C53 Zn01 C19 99.4(2) . . ?
C53 O3 Zn01 96.4(4) . . ?
C19 O2 Zn01 100.4(4) . . ?
C38 N1 Zn01 120.0(4) . . ?
C38 N1 C34 118.9(5) . . ?
C34 N1 Zn01 120.2(4) . . ?
C19 O1 Zn01 80.3(4) . . ?
C53 O4 Zn01 84.1(4) . . ?
C5 N3 Zn01 121.4(4) . . ?
C1 N3 Zn01 121.3(4) . . ?
C1 N3 C5 117.0(5) . . ?
C4 N4 H4 116(5) . . ?
C6 N4 C4 127.7(5) . . ?
C6 N4 H4 116(5) . . ?
C35 N2 H2 103(4) . . ?
C39 N2 C35 127.6(5) . . ?
C39 N2 H2 129(4) . . ?
N3 C5 H5 118.0 . . ?
N3 C5 C4 123.9(6) . . ?
C4 C5 H5 118.0 . . ?
C5 C4 N4 122.0(6) . . ?
C3 C4 N4 119.9(5) . . ?
C3 C4 C5 118.0(6) . . ?
N1 C38 H38 119.0 . . ?
N1 C38 C37 121.9(6) . . ?
C37 C38 H38 119.0 . . ?
O2 C19 Zn01 50.5(3) . . ?
O2 C19 C20 117.5(5) . . ?
O1 C19 Zn01 71.2(4) . . ?
O1 C19 O2 121.5(6) . . ?
O1 C19 C20 121.0(6) . . ?
C20 C19 Zn01 167.0(4) . . ?
N1 C34 H34 118.9 . . ?
N1 C34 C35 122.2(5) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 N2 122.7(5) . . ?
C36 C35 N2 119.4(5) . . ?
C36 C35 C34 117.7(5) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C2 122.5(6) . . ?
C2 C1 H1 118.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
O3 C53 Zn01 53.8(4) . . ?
O3 C53 C54 118.0(6) . . ?
O4 C53 Zn01 67.2(4) . . ?
O4 C53 O3 120.9(7) . . ?
O4 C53 C54 121.0(6) . . ?
C54 C53 Zn01 171.2(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3 120.6 . . ?
C27 C22 C20 121.7(7) . . ?
C27 C22 C23 119.8(7) . . ?
C23 C22 C20 118.5(7) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2A 120.1 . . ?
C43 C42 C40 120.9(6) . . ?
C47 C42 C43 117.7(8) . . ?
C47 C42 C40 121.4(7) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 C38 118.8(6) . . ?
C36 C37 H37 120.6 . . ?
O7 C6 N4 122.2(6) . . ?
O7 C6 C7 123.1(7) . . ?
N4 C6 C7 114.7(6) . . ?
O6 C39 N2 123.9(6) . . ?
O6 C39 C40 121.5(6) . . ?
N2 C39 C40 114.6(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C40 C39 107.8(6) . . ?
C42 C40 H40 107.9 . . ?
C39 C40 H40 107.9 . . ?
C41 C40 C42 113.7(6) . . ?
C41 C40 C39 111.5(6) . . ?
C41 C40 H40 107.9 . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.4(7) . . ?
C46 C47 H47 119.3 . . ?
C6 C7 H7 108.3 . . ?
C9 C7 C6 107.1(6) . . ?
C9 C7 H7 108.3 . . ?
C8 C7 C6 112.4(6) . . ?
C8 C7 H7 108.3 . . ?
C8 C7 C9 112.3(7) . . ?
C19 C20 C22 109.0(5) . . ?
C19 C20 H20 106.8 . . ?
C22 C20 H20 106.8 . . ?
C21 C20 C19 114.1(6) . . ?
C21 C20 C22 112.8(6) . . ?
C21 C20 H20 106.8 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54 101.1 . . ?
C53 C54 C36B 105.3(10) . . ?
C55A C54 C53 100.9(8) . . ?
C55A C54 H54A 110.7 . . ?
C55A C54 C36B 117.9(13) . . ?
C36B C54 H54A 110.7 . . ?
C55B C54 C53 114.0(8) . . ?
C55B C54 H54 101.1 . . ?
C36A C54 C53 119(2) . . ?
C36A C54 H54 101.1 . . ?
C36A C54 C55B 116(2) . . ?
C10 C9 C7 120.8(7) . . ?
C14 C9 C7 120.4(7) . . ?
C14 C9 C10 118.8(8) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.4(7) . . ?
C45 C46 H46 119.3 . . ?
C22 C27 H27 121.1 . . ?
C22 C27 C26 117.8(8) . . ?
C26 C27 H27 121.1 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(8) . . ?
C45 C44 H44 119.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C14 H14 119.5 . . ?
C9 C14 C13 120.9(8) . . ?
C13 C14 H14 119.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(8) . . ?
C12 C11 H11 119.3 . . ?
C46 C45 C44 118.1(8) . . ?
C46 C45 C48 121.7(8) . . ?
C44 C45 C48 120.1(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 C13 117.0(9) . . ?
C11 C12 C15 122.5(9) . . ?
C13 C12 C15 120.5(10) . . ?
C25 C26 C27 122.1(7) . . ?
C25 C26 O5 112.8(8) . . ?
O5 C26 C27 125.1(9) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.3(10) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C45 C48 H48A 106.1 . . ?
C45 C48 H48B 106.1 . . ?
H48A C48 H48B 106.3 . . ?
C49 C48 C45 125.0(9) . . ?
C49 C48 H48A 106.1 . . ?
C49 C48 H48B 106.1 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.8 . . ?
C12 C15 H15D 109.8 . . ?
H15A C15 H15B 108.1 . . ?
H15C C15 H15D 108.2 . . ?
C16A C15 C12 110.7(10) . . ?
C16A C15 H15A 109.5 . . ?
C16A C15 H15B 109.5 . . ?
C16B C15 C12 109.4(12) . . ?
C16B C15 H15C 109.8 . . ?
C16B C15 H15D 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C49 H49A 114.9 . . ?
C48 C49 H49 94.9 . . ?
C48 C49 C50 114.7(13) . . ?
C48 C49 C52A 91.1(18) . . ?
C48 C49 C51A 125.4(14) . . ?
C50 C49 H49A 114.9 . . ?
C50 C49 H49 94.9 . . ?
C52A C49 H49A 114.9 . . ?
C52A C49 C50 103.5(15) . . ?
C51A C49 H49 94.9 . . ?
C51A C49 C50 117.7(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C57B C56B H56B 118.5 . . ?
C55B C56B H56B 118.5 . . ?
C55B C56B C57B 123.1(16) . . ?
C61B O8B C59B 122.5(14) . . ?
O8B C61B C62B 119.1(11) . . ?
O8B C61B C66B 120.7(11) . . ?
C62B C61B C66B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C56A C55A C54 108.3(10) . . ?
C56A C55A C60A 120.0 . . ?
C60A C55A C54 131.6(10) . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A O8A 117.0(14) . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A O8A 122.5(14) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
O8B C59B C60B 121.0(14) . . ?
C58B C59B O8B 120.2(15) . . ?
C58B C59B C60B 118.1(14) . . ?
C59B C58B H58B 120.3 . . ?
C59B C58B C57B 119.4(16) . . ?
C57B C58B H58B 120.3 . . ?
C59B C60B H60B 119.4 . . ?
C55B C60B C59B 121.2(13) . . ?
C55B C60B H60B 119.4 . . ?
C56B C57B C58B 117.9(16) . . ?
C56B C57B H57B 121.0 . . ?
C58B C57B H57B 121.0 . . ?
C66A C61A C62A 120.0 . . ?
O8A C61A C66A 121.4(13) . . ?
O8A C61A C62A 118.5(13) . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C54 C36B H36A 109.5 . . ?
C54 C36B H36B 109.5 . . ?
C54 C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C56B C55B C54 113.0(11) . . ?
C56B C55B C60B 118.9(13) . . ?
C60B C55B C54 127.2(12) . . ?
C61A O8A C57A 116.6(16) . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16A C18 H18A 109.5 . . ?
C16A C18 H18B 109.5 . . ?
C16A C18 H18C 109.5 . . ?
C16B C18 H18D 109.5 . . ?
C16B C18 H18E 109.5 . . ?
C16B C18 H18F 109.5 . . ?
C15 C16A C18 115.9(14) . . ?
C15 C16A H16A 105.4 . . ?
C15 C16A C17A 105.8(16) . . ?
C18 C16A H16A 105.4 . . ?
C18 C16A C17A 117.9(15) . . ?
C17A C16A H16A 105.4 . . ?
C15 C16B H16B 108.7 . . ?
C18 C16B C15 116(2) . . ?
C18 C16B H16B 108.7 . . ?
C18 C16B C17B 109(2) . . ?
C17B C16B C15 105(2) . . ?
C17B C16B H16B 108.7 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C54 C36A H36D 109.5 . . ?
C54 C36A H36E 109.5 . . ?
C54 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C26 O5 C28 122.7(8) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C28 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
O5 C28 C33 135.2(9) . . ?
O5 C28 C29 102.7(9) . . ?
C29 C28 C33 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT026_difen               
;
PROBLEM:  Ratio Observed / Unique Reflections (too) Low ..        36% Check   
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
_vrf_PLAT241_difen               
;
PROBLEM:   High   'MainMol' Ueq as Compared to Neighbors of         O5 Check  
RESPONSE: The O atom is the part of fenoprofen drug which is commercially
available so there is no uncertainity about its elemental identity, the 
alert is comming due to poor thermal parameter associated with the O atom. 
;
_vrf_PLAT430_difen               
;
PROBLEM:   Short Inter D...A Contact  O7       ..O9B      .       2.76 Ang.   
RESPONSE: The alert is comming due to missing of H atom on the solvate water 
molecule, The H-atoms associated with the solvate water molecule could not 
be located on the difference Fourier map.
;

####################################################################### 
# 
# 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_DIMEC
_database_code_depnum_ccdc_archive 'CCDC 1878142'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 Cl4 N6 O6 Zn'
_chemical_formula_sum            'C64 H64 Cl4 N6 O6 Zn'
_chemical_formula_weight         1220.38
_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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.90(10)
_cell_length_b                   13.99(5)
_cell_length_c                   16.60(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6015(40)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    257
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.17
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1051 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.6676. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3001
_diffrn_reflns_av_unetI/netI     0.2701
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12975
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        22.552
_diffrn_reflns_theta_max         22.552
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1457
_reflns_number_total             3927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.682
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2528
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      0.969
_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)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C28)
Uanis(C13) = Uanis(C14)
Uanis(C21) = Uanis(C28)
Uanis(C9) = Uanis(C14)
3. Rigid body (RIGU) restrains
 C26, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C21(H21), C30(H30)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C24(H24), C4(H4), C28(H28), C17(H17), C19(H19), C25(H25),
 C27(H27), C15(H15), C3(H3), C5(H5), C6(H6), C16(H16), C11(H11), C10(H10)
4.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.500000 0.51439(14) 0.750000 0.0326(6) Uani 1 2 d S T P . .
Cl02 Cl 0.68551(12) 0.9158(3) 0.9095(2) 0.0582(12) Uani 1 1 d . . . . .
Cl03 Cl 0.48063(11) 0.9205(3) 0.8477(3) 0.0701(14) Uani 1 1 d . . . . .
O1 O 0.5637(3) 0.5800(6) 0.7173(5) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.5451(3) 0.6692(6) 0.8255(6) 0.039(3) Uani 1 1 d . . . . .
O3 O 0.6432(3) 0.4242(7) 0.5713(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.5822(3) 0.3747(6) 0.4831(6) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.578370 0.351269 0.435572 0.035 Uiso 1 1 calc R . . . .
N3 N 0.4927(3) 0.4364(7) 0.6488(6) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.5860(4) 0.8421(8) 0.8358(7) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.569994 0.795657 0.858846 0.050 Uiso 1 1 calc R . . . .
C2 C 0.6061(4) 0.7308(9) 0.7273(8) 0.034(4) Uani 1 1 d . . . . .
C7 C 0.6118(4) 0.8212(10) 0.7667(8) 0.038(4) Uani 1 1 d . . . . .
C24 C 0.6830(4) 0.4784(10) 0.3092(9) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.679573 0.421721 0.280457 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6650(5) 0.7772(11) 0.6223(8) 0.041(4) Uani 1 1 d . . . . .
H4 H 0.682941 0.762893 0.575279 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6835(5) 0.5619(13) 0.4338(11) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.680506 0.563456 0.489577 0.084 Uiso 1 1 calc R . . . .
C22 C 0.7239(4) 0.3487(9) 0.4764(8) 0.048(4) Uani 1 1 d . . . . .
H22A H 0.735873 0.396124 0.513837 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.749208 0.339867 0.434850 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.718550 0.289356 0.504265 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.4892(4) 0.3634(8) 0.4913(8) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.487487 0.340077 0.438900 0.038 Uiso 1 1 calc R . . . .
C19 C 0.5367(4) 0.4217(9) 0.6041(8) 0.027(3) Uani 1 1 d . . . . .
H19 H 0.568268 0.436763 0.627579 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5368(4) 0.3861(9) 0.5271(8) 0.032(4) Uani 1 1 d . . . . .
C20 C 0.6320(4) 0.3952(9) 0.5046(10) 0.035(4) Uani 1 1 d . . . . .
C25 C 0.6916(4) 0.5605(11) 0.2668(9) 0.043(4) Uani 1 1 d . . . . .
H25 H 0.693819 0.558222 0.210915 0.051 Uiso 1 1 calc R . . . .
C26 C 0.6971(4) 0.6473(12) 0.3063(10) 0.045(4) Uani 1 1 d . U . . .
C27 C 0.6923(4) 0.6463(10) 0.3918(10) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.695076 0.703365 0.420169 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4475(4) 0.4124(9) 0.6142(8) 0.034(4) Uani 1 1 d . . . . .
H15 H 0.417068 0.420106 0.643175 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6331(4) 0.7100(10) 0.6568(8) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.629468 0.650246 0.632842 0.049 Uiso 1 1 calc R . . . .
C23 C 0.6791(4) 0.4742(11) 0.3930(10) 0.046(4) Uani 1 1 d . . . . .
C21 C 0.6722(5) 0.3823(12) 0.4382(10) 0.070(3) Uani 1 1 d . . . . .
H21 H 0.660095 0.333027 0.400722 0.084 Uiso 1 1 calc R . . . .
C5 C 0.6702(5) 0.8664(11) 0.6581(9) 0.045(4) Uani 1 1 d . . . . .
H5 H 0.691445 0.911758 0.634089 0.054 Uiso 1 1 calc R . . . .
C1 C 0.5687(4) 0.6557(9) 0.7613(10) 0.034(4) Uani 1 1 d . . . . .
C8 C 0.5827(4) 0.9323(10) 0.8736(9) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.6448(4) 0.8891(10) 0.7277(9) 0.052(5) Uani 1 1 d . . . . .
H6 H 0.648951 0.949582 0.750053 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4452(4) 0.3767(9) 0.5367(9) 0.034(4) Uani 1 1 d . . . . .
H16 H 0.413288 0.361392 0.514574 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5363(5) 0.9792(12) 0.8823(10) 0.062(3) Uani 1 1 d . . . . .
C11 C 0.5750(5) 1.1071(10) 0.9525(10) 0.066(5) Uani 1 1 d . . . . .
H11 H 0.572008 1.164959 0.979773 0.080 Uiso 1 1 calc R . . . .
C9 C 0.6257(5) 0.9744(12) 0.9088(10) 0.062(3) Uani 1 1 d . . . . .
C10 C 0.6236(5) 1.0628(12) 0.9466(9) 0.066(5) Uani 1 1 d . . . . .
H10 H 0.653187 1.091542 0.967287 0.080 Uiso 1 1 calc R . . . .
C12 C 0.5322(5) 1.0668(11) 0.9190(9) 0.054(4) Uani 1 1 d . . . . .
C29 C 0.7097(5) 0.7400(10) 0.2642(10) 0.073(6) Uani 1 1 d . U . . .
H29A H 0.711364 0.790066 0.304608 0.088 Uiso 1 1 calc R . . . .
H29B H 0.743933 0.734203 0.240896 0.088 Uiso 1 1 calc R . . . .
C14 C 0.4788(4) 1.1161(10) 0.9261(9) 0.062(3) Uani 1 1 d . . . . .
H14A H 0.476603 1.167032 0.887469 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.474765 1.141565 0.979399 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.452061 1.070250 0.915744 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.6738(7) 0.7715(11) 0.1999(11) 0.081(6) Uani 1 1 d . . . . .
H30 H 0.672018 0.719443 0.160435 0.097 Uiso 1 1 calc R . . . .
C31 C 0.6938(8) 0.8605(11) 0.1545(11) 0.124(8) Uani 1 1 d . . . . .
H31A H 0.671841 0.873498 0.109317 0.187 Uiso 1 1 calc GR . . . .
H31B H 0.728366 0.848879 0.135925 0.187 Uiso 1 1 calc GR . . . .
H31C H 0.693806 0.914507 0.190252 0.187 Uiso 1 1 calc GR . . . .
C32 C 0.6215(5) 0.7860(11) 0.2301(10) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.605071 0.725172 0.237879 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.602049 0.822791 0.191743 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.622809 0.819676 0.280420 0.105 Uiso 1 1 calc GR . . . .


_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 O1 1.965(9) . ?
Zn1 O1 1.965(9) 3_656 ?
Zn1 N3 2.012(11) . ?
Zn1 N3 2.012(11) 3_656 ?
Cl02 C9 1.752(14) . ?
Cl03 C13 1.755(14) . ?
O1 C1 1.293(15) . ?
O2 C1 1.243(16) . ?
O3 C20 1.214(15) . ?
N1 H1 0.8600 . ?
N1 C18 1.393(14) . ?
N1 C20 1.370(14) . ?
N3 C19 1.375(14) . ?
N3 C15 1.347(14) . ?
N2 H2 0.8600 . ?
N2 C7 1.360(16) . ?
N2 C8 1.412(16) . ?
C2 C7 1.432(17) . ?
C2 C3 1.393(17) . ?
C2 C1 1.536(17) . ?
C7 C6 1.432(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(17) . ?
C24 C23 1.395(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(17) . ?
C4 C5 1.389(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.389(18) . ?
C28 C23 1.406(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.554(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(16) . ?
C17 C16 1.379(16) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(16) . ?
C20 C21 1.527(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(18) . ?
C26 C27 1.43(2) . ?
C26 C29 1.508(19) . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.381(16) . ?
C3 H3 0.9300 . ?
C23 C21 1.500(19) . ?
C21 H21 0.9800 . ?
C5 H5 0.9300 . ?
C5 C6 1.368(18) . ?
C8 C13 1.377(18) . ?
C8 C9 1.390(18) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C13 C12 1.373(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.408(18) . ?
C11 C12 1.363(18) . ?
C9 C10 1.387(19) . ?
C10 H10 0.9300 . ?
C12 C14 1.549(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.485(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.55(2) . ?
C30 C32 1.46(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 124.3(6) . 3_656 ?
O1 Zn1 N3 95.8(4) 3_656 3_656 ?
O1 Zn1 N3 113.9(4) . 3_656 ?
O1 Zn1 N3 113.9(4) 3_656 . ?
O1 Zn1 N3 95.8(4) . . ?
N3 Zn1 N3 114.3(6) . 3_656 ?
C1 O1 Zn1 108.1(8) . . ?
C18 N1 H1 115.3 . . ?
C20 N1 H1 115.3 . . ?
C20 N1 C18 129.4(11) . . ?
C19 N3 Zn1 117.0(8) . . ?
C15 N3 Zn1 125.0(8) . . ?
C15 N3 C19 116.9(11) . . ?
C7 N2 H2 116.7 . . ?
C7 N2 C8 126.6(11) . . ?
C8 N2 H2 116.7 . . ?
C7 C2 C1 120.0(13) . . ?
C3 C2 C7 121.1(12) . . ?
C3 C2 C1 118.8(13) . . ?
N2 C7 C2 121.7(13) . . ?
N2 C7 C6 122.2(13) . . ?
C2 C7 C6 116.1(12) . . ?
C25 C24 H24 117.9 . . ?
C25 C24 C23 124.1(14) . . ?
C23 C24 H24 117.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(13) . . ?
C5 C4 H4 120.2 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C23 120.9(17) . . ?
C23 C28 H28 119.6 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.6(12) . . ?
N3 C19 H19 118.0 . . ?
C18 C19 N3 124.0(10) . . ?
C18 C19 H19 118.0 . . ?
N1 C18 C17 119.5(12) . . ?
C19 C18 N1 122.2(11) . . ?
C19 C18 C17 118.3(11) . . ?
O3 C20 N1 122.1(11) . . ?
O3 C20 C21 122.4(11) . . ?
N1 C20 C21 115.5(13) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(14) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 116.9(14) . . ?
C25 C26 C29 123.8(15) . . ?
C27 C26 C29 119.3(16) . . ?
C28 C27 C26 121.5(15) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
N3 C15 H15 119.2 . . ?
N3 C15 C16 121.7(11) . . ?
C16 C15 H15 119.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(13) . . ?
C4 C3 H3 119.7 . . ?
C24 C23 C28 115.9(15) . . ?
C24 C23 C21 122.9(15) . . ?
C28 C23 C21 121.1(15) . . ?
C22 C21 H21 108.8 . . ?
C20 C21 C22 109.2(13) . . ?
C20 C21 H21 108.8 . . ?
C23 C21 C22 111.2(11) . . ?
C23 C21 C20 109.9(12) . . ?
C23 C21 H21 108.8 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(14) . . ?
C6 C5 H5 119.2 . . ?
O1 C1 C2 114.6(14) . . ?
O2 C1 O1 124.0(12) . . ?
O2 C1 C2 121.4(13) . . ?
C13 C8 N2 121.6(12) . . ?
C13 C8 C9 117.1(14) . . ?
C9 C8 N2 121.1(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(14) . . ?
C5 C6 H6 119.5 . . ?
C17 C16 C15 121.5(11) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C8 C13 Cl03 117.4(13) . . ?
C12 C13 Cl03 120.0(11) . . ?
C12 C13 C8 122.6(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.1(14) . . ?
C8 C9 Cl02 120.9(13) . . ?
C10 C9 Cl02 116.7(11) . . ?
C10 C9 C8 122.4(13) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 C11 117.3(13) . . ?
C9 C10 H10 121.3 . . ?
C13 C12 C14 120.0(13) . . ?
C11 C12 C13 119.3(13) . . ?
C11 C12 C14 120.7(14) . . ?
C26 C29 H29A 108.1 . . ?
C26 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C26 116.9(13) . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30 106.8 . . ?
C29 C30 C31 112.2(15) . . ?
C31 C30 H30 106.8 . . ?
C32 C30 C29 112.1(15) . . ?
C32 C30 H30 106.8 . . ?
C32 C30 C31 111.6(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_RINTA01_DIMEC               
;
PROBLEM:  The value of Rint is greater than 0.25
            Rint given   0.300   
RESPONSE: The crystal was weakly diffracting, we have tried multiple
crystalisation for better diffractable crystal but could not able 
to get better crystal.

;
_vrf_THETM01_DIMEC               
;
PROBLEM:   The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5396  
RESPONSE:The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
_vrf_PLAT020_DIMEC               
;
PROBLEM:   The Value of Rint is Greater Than 0.12 .........      0.300 Report   
RESPONSE: The crystal was weakly diffracting, we have tried multiple
crystalisation for better diffractable crystal but could not able 
to get better crystal.
;
_vrf_PLAT026_DIMEC               
;
PROBLEM:   Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE:The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
_vrf_PLAT341_DIMEC               
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01955 Ang.    
RESPONSE: The problem appears to be associated with the intrinsic
diffraction quality of the crystal; repeat data collection with different
crystals did not improve the situation.
;
####################################################################### 
# 
# 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_DINAP
_database_code_depnum_ccdc_archive 'CCDC 1878143'
loop_
_audit_author_name
_audit_author_address
'PROTAP BISWAS'
;IACS
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H70 N4 O8 Zn), O'
_chemical_formula_sum            'C128 H140 N8 O17 Zn2'
_chemical_formula_weight         2193.21
_chemical_absolute_configuration syn
_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.1146(10)
_cell_length_b                   14.1783(9)
_cell_length_c                   14.9533(11)
_cell_angle_alpha                98.920(2)
_cell_angle_beta                 100.894(3)
_cell_angle_gamma                92.417(2)
_cell_volume                     2895.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    128.67
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1392 before and 0.0802 after correction. The Ratio of minimum to maximum transmission is 0.7402. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30437
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      128.67
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.619
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                11213
_reflns_number_total             16926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.820
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 3057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         16926
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.018
_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)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O17A) = Uanis(O17B)
Uanis(C98) = Uanis(C97)
Uanis(C34) = Uanis(C30)
Uanis(C123) = Uanis(C125)
3. Others
 Sof(O17B)=1-FVAR(1)
 Sof(O17A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C8(H8), C123(H123), C65(H65), C115(H115), C38(H38), C52(H52),
 C93(H93), C97(H97), C84(H84), C16(H16), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C15(H15A,H15B), C122(H12D,H12E), C92(H92A,H92B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), N6(H6), C110(H110), C23(H23), C73(H73), C57(H57), C109(H109),
 C82(H82), N4(H4), C55(H55), C62(H62), C29(H29), C103(H103), C46(H46), C3(H3),
 C14(H14), C88(H88), N8(H8A), C101(H101), C128(H128), C108(H108), C111(H111),
 C13(H13), C10(H10), C61(H61), C44(H44), C80(H80), C81(H81), C100(H100),
 C21(H21), C75(H75), C11(H11), C119(H119), C47(H47), C41(H41), C78(H78),
 C45(H45), C68(H68), C118(H118), C105(H105), C87(H87), C20(H20), C32(H32),
 C5(H5), C28(H28), C106(H106), C71(H71), C91(H91), C113(H113), C121(H121),
 C131(H131), C129(H129), C49(H49), C19(H19), C4(H4A), C76(H76), C31(H31),
 C70(H70), C90(H90)
4.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C26(H26A,H26B,
 H26C), C66(H66A,H66B,H66C), C127(H12L,H12M,H12N), C63(H63A,H63B,H63C),
 C126(H12A,H12B,H12C), C53(H53A,H53B,H53C), C36(H36A,H36B,H36C), C39(H39A,H39B,
 H39C), C94(H94A,H94B,H94C), C116(H11A,H11B,H11C), C17(H17A,H17B,H17C),
 C124(H12F,H12G,H12H), C85(H85A,H85B,H85C), C95(H95A,H95B,H95C), C35(H35A,H35B,
 H35C), C98(H98A,H98B,H98C), C125(H12I,H12J,H12K)
;
_atom_sites_solution_hydrogens   geom
_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
Zn01 Zn 0.57029(8) 0.52026(8) 0.27624(8) 0.0261(4) Uani 1 1 d . . . . .
Zn02 Zn 0.42109(8) 0.48383(8) 0.73571(8) 0.0253(4) Uani 1 1 d . . . . .
O14 O 0.7054(6) 0.5789(7) 0.3854(7) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.5877(6) 0.3829(6) 0.2807(6) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.4773(6) 0.5563(8) 0.3648(7) 0.022(2) Uani 1 1 d . . . . .
O13 O 0.6500(6) 0.6381(6) 0.2601(6) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.5652(6) 0.7841(6) 0.9711(6) 0.036(2) Uani 1 1 d . . . . .
O8 O 0.1780(5) 1.0471(6) 0.3998(6) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.3433(5) 0.3582(6) 0.7455(6) 0.025(2) Uani 1 1 d . . . . .
O12 O 0.6959(6) 0.4213(6) 0.2019(6) 0.035(2) Uani 1 1 d . . . . .
C96 C 0.7129(9) 0.6394(10) 0.3343(9) 0.028(3) Uani 1 1 d . . . . .
O5 O 0.1374(6) -0.0339(7) 1.0274(6) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.5352(8) 0.5828(9) 0.9178(9) 0.024(3) Uani 1 1 d . . . . .
H1 H 0.495939 0.633043 0.902497 0.029 Uiso 1 1 calc R . . . .
N1 N 0.4697(7) 0.5021(8) 0.1497(7) 0.028(3) Uani 1 1 d . . . . .
O9 O 0.4178(7) 0.1990(7) 0.4676(6) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.4005(7) 0.3231(7) -0.0612(7) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.375336 0.327750 -0.118702 0.028 Uiso 1 1 calc R . . . .
O16 O 0.8559(6) -0.0446(6) 0.6035(6) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.4010(6) 0.6318(6) 0.7242(6) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.5080(7) 0.3075(8) 0.4158(8) 0.029(3) Uani 1 1 d . . . . .
H6 H 0.529008 0.319463 0.366602 0.035 Uiso 1 1 calc R . . . .
C110 C 0.3494(9) 0.5606(10) 0.0448(9) 0.029(3) Uani 1 1 d . . . . .
H110 H 0.308555 0.610041 0.030493 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4836(8) 0.3881(9) 0.5674(8) 0.022(3) Uani 1 1 d . . . . .
H23 H 0.423165 0.352224 0.558073 0.026 Uiso 1 1 calc R . . . .
C40 C 0.1702(8) 0.2470(10) 0.7323(9) 0.026(3) Uani 1 1 d . . . . .
O7 O 0.5925(8) 0.8015(8) 0.5394(7) 0.053(3) Uani 1 1 d . . . . .
C25 C 0.4085(8) 0.1858(10) 0.3039(9) 0.030(3) Uani 1 1 d . . . . .
H25 H 0.459586 0.197667 0.268007 0.036 Uiso 1 1 calc R . . . .
O10 O 0.4725(6) 0.2230(6) 0.0325(6) 0.037(2) Uani 1 1 d . . . . .
C73 C 0.1428(10) 0.9282(10) 0.4915(9) 0.034(3) Uani 1 1 d . . . . .
H73 H 0.076770 0.918308 0.461143 0.041 Uiso 1 1 calc R . . . .
O2 O 0.3094(7) 0.5606(7) 0.8017(7) 0.047(3) Uani 1 1 d . . . . .
C57 C 0.6726(9) 0.0192(9) 0.4267(9) 0.032(3) Uani 1 1 d . . . . .
H57 H 0.606840 -0.001219 0.400673 0.038 Uiso 1 1 calc R . . . .
C109 C 0.4115(9) 0.5732(9) 0.1278(9) 0.026(3) Uani 1 1 d . . . . .
H109 H 0.414428 0.631030 0.170290 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4465(9) 0.2302(10) 0.4061(9) 0.029(3) Uani 1 1 d . . . . .
C82 C 0.3885(9) 0.5129(10) 0.3515(10) 0.033(3) Uani 1 1 d . . . . .
H82 H 0.365320 0.467284 0.297213 0.040 Uiso 1 1 calc R . . . .
N4 N 0.4919(7) 0.7025(8) 0.5936(7) 0.027(3) Uani 1 1 d . . . . .
H4 H 0.468228 0.693083 0.642192 0.033 Uiso 1 1 calc R . . . .
C55 C 0.6721(9) 0.1406(9) 0.3224(9) 0.028(3) Uani 1 1 d . . . . .
H55 H 0.607062 0.119681 0.293998 0.033 Uiso 1 1 calc R . . . .
C56 C 0.7177(8) 0.0964(9) 0.3943(8) 0.021(3) Uani 1 1 d . . . . .
N7 N 0.5273(7) 0.5020(8) 0.8560(7) 0.024(2) Uani 1 1 d . . . . .
C62 C 0.8105(8) 0.2470(9) 0.3377(9) 0.028(3) Uani 1 1 d . . . . .
H62 H 0.841432 0.299478 0.319276 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2423(10) 0.3343(11) 0.1604(10) 0.044(4) Uani 1 1 d . . . . .
H29 H 0.240997 0.359933 0.105152 0.053 Uiso 1 1 calc R . . . .
C107 C 0.8552(8) 0.8998(10) 0.2118(9) 0.028(3) Uani 1 1 d . . . . .
C6 C 0.5840(8) 0.7698(9) 1.0498(9) 0.029(3) Uani 1 1 d . . . . .
C103 C 0.8738(8) 0.8794(10) 0.0510(10) 0.034(3) Uani 1 1 d . . . . .
H103 H 0.876065 0.839571 -0.005725 0.040 Uiso 1 1 calc R . . . .
C54 C 0.7170(8) 0.2128(8) 0.2910(7) 0.021(3) Uani 1 1 d . . . . .
C46 C 0.1583(8) 0.0033(10) 0.7984(9) 0.030(3) Uani 1 1 d . . . . .
H46 H 0.162041 -0.035632 0.741591 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6546(9) 0.5210(10) 1.0244(9) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.697156 0.526453 1.082576 0.034 Uiso 1 1 calc R . . . .
O15 O 0.8921(6) 1.0221(6) -0.0153(6) 0.040(2) Uani 1 1 d . . . . .
C79 C 0.4542(9) 0.6410(9) 0.5101(9) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.5039(8) 0.8396(9) 1.1767(9) 0.029(3) Uani 1 1 d . . . . .
C43 C 0.1527(8) 0.1582(9) 0.8868(9) 0.027(3) Uani 1 1 d . . . . .
C77 C 0.0773(8) 1.0380(10) 0.3537(9) 0.040(3) Uani 1 1 d . . . . .
H77A H 0.069435 1.073798 0.302008 0.060 Uiso 1 1 calc GR . . . .
H77B H 0.037489 1.063732 0.397441 0.060 Uiso 1 1 calc GR . . . .
H77C H 0.056972 0.970316 0.330280 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.4140(9) 0.8509(9) 1.1278(9) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.408483 0.865598 1.067297 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5936(9) 0.8457(9) 1.1350(9) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.650728 0.833703 1.181468 0.039 Uiso 1 1 calc R . . . .
C88 C 0.8489(11) 0.7098(11) 0.7131(11) 0.051(4) Uani 1 1 d . . . . .
H88 H 0.901481 0.710700 0.681853 0.062 Uiso 1 1 calc R . . . .
C112 C 0.4033(8) 0.4057(9) 0.0044(8) 0.021(3) Uani 1 1 d . . . . .
C51 C 0.6519(9) 0.3602(9) 0.2327(8) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.2848(6) 0.4250(7) 0.6263(6) 0.034(2) Uani 1 1 d . . . . .
C74 C 0.1797(8) 0.8744(10) 0.5628(8) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.6044(7) 0.6801(8) 1.0703(7) 0.030(3) Uani 1 1 d . . . . .
H8A H 0.622204 0.674750 1.128860 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3210(9) 0.2371(10) 0.2691(10) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.5986(8) 0.5965(9) 1.0041(9) 0.023(3) Uani 1 1 d . . . . .
C101 C 0.8549(9) 0.7389(11) 0.1292(10) 0.034(3) Uani 1 1 d . . . . .
H101 H 0.864885 0.696773 0.076428 0.041 Uiso 1 1 calc R . . . .
C12 C 0.3379(8) 0.8218(10) 1.2527(9) 0.030(3) Uani 1 1 d . . . . .
C128 C 0.7210(9) -0.0252(10) 0.4930(9) 0.035(3) Uani 1 1 d . . . . .
H128 H 0.689961 -0.077912 0.511052 0.042 Uiso 1 1 calc R . . . .
C22 C 0.5411(8) 0.3707(9) 0.4993(9) 0.024(3) Uani 1 1 d . . . . .
C108 C 0.8334(8) 0.8584(10) 0.2862(9) 0.030(3) Uani 1 1 d . . . . .
H108 H 0.827920 0.899513 0.341186 0.037 Uiso 1 1 calc R . . . .
C111 C 0.3437(8) 0.4769(9) -0.0202(9) 0.027(3) Uani 1 1 d . . . . .
H111 H 0.300973 0.469249 -0.078591 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3307(10) 0.8417(10) 1.1633(10) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.269362 0.848822 1.126935 0.045 Uiso 1 1 calc R . . . .
C72 C 0.2017(8) 0.9922(9) 0.4681(8) 0.025(3) Uani 1 1 d . . . . .
C18 C 0.1420(15) 0.6935(16) 1.1673(12) 0.093(7) Uani 1 1 d . . . . .
H18A H 0.105172 0.748964 1.155893 0.139 Uiso 1 1 calc GR . . . .
H18B H 0.097741 0.635718 1.154087 0.139 Uiso 1 1 calc GR . . . .
H18C H 0.189625 0.686155 1.127286 0.139 Uiso 1 1 calc GR . . . .
C60 C 0.8160(9) 0.1294(9) 0.4394(9) 0.025(3) Uani 1 1 d . . . . .
C102 C 0.8612(8) 0.8377(9) 0.1285(9) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5108(9) 0.8204(10) 1.2669(10) 0.033(3) Uani 1 1 d . . . . .
H10 H 0.572565 0.813219 1.302526 0.040 Uiso 1 1 calc R . . . .
C61 C 0.8584(9) 0.2071(9) 0.4088(10) 0.034(3) Uani 1 1 d . . . . .
H61 H 0.922002 0.232315 0.438476 0.041 Uiso 1 1 calc R . . . .
C44 C 0.1522(8) 0.2615(9) 0.8921(9) 0.027(3) Uani 1 1 d . . . . .
H44 H 0.146561 0.300987 0.948070 0.032 Uiso 1 1 calc R . . . .
C80 C 0.3614(9) 0.5951(11) 0.4952(10) 0.037(4) Uani 1 1 d . . . . .
H80 H 0.321918 0.607239 0.539984 0.045 Uiso 1 1 calc R . . . .
C130 C 0.8176(9) 0.0063(10) 0.5358(10) 0.036(3) Uani 1 1 d . . . . .
C7 C 0.6116(9) 0.9433(10) 1.1088(11) 0.042(4) Uani 1 1 d . . . . .
H7A H 0.667156 0.942483 1.078138 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.625144 0.991995 1.164642 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.554182 0.958252 1.066805 0.064 Uiso 1 1 calc GR . . . .
C81 C 0.3293(10) 0.5333(11) 0.4159(9) 0.039(4) Uani 1 1 d . . . . .
H81 H 0.265634 0.503360 0.403781 0.046 Uiso 1 1 calc R . . . .
C89 C 0.8524(10) 0.6562(10) 0.7882(10) 0.048(4) Uani 1 1 d . . . . .
C100 C 0.8345(9) 0.6999(11) 0.2038(9) 0.035(3) Uani 1 1 d . . . . .
H100 H 0.830608 0.632513 0.201770 0.042 Uiso 1 1 calc R . . . .
N5 N 0.5105(7) 0.4521(8) 0.6434(7) 0.027(3) Uani 1 1 d . . . . .
C86 C 0.6944(9) 0.7640(10) 0.7369(9) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.6275(10) 0.4237(11) 0.5144(9) 0.040(4) Uani 1 1 d . . . . .
H21 H 0.667373 0.414518 0.469638 0.047 Uiso 1 1 calc R . . . .
C123 C 0.8132(15) 0.2970(16) -0.2691(13) 0.082(5) Uani 1 1 d . . . . .
H123 H 0.761788 0.342641 -0.279749 0.098 Uiso 1 1 calc R . . . .
C65 C 0.2825(8) 0.7248(8) 0.7900(7) 0.027(3) Uani 1 1 d . . . . .
H65 H 0.222738 0.707221 0.812330 0.033 Uiso 1 1 calc R . . . .
C75 C 0.1192(9) 0.8053(10) 0.5900(9) 0.033(3) Uani 1 1 d . . . . .
H75 H 0.053700 0.792692 0.558728 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4291(10) 0.8117(11) 1.3050(10) 0.041(4) Uani 1 1 d . . . . .
H11 H 0.435069 0.798939 1.366215 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3835(9) 0.0755(9) 0.2910(11) 0.037(4) Uani 1 1 d . . . . .
H26A H 0.442516 0.043689 0.310138 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.356016 0.051130 0.225841 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.336423 0.062603 0.328817 0.056 Uiso 1 1 calc GR . . . .
C64 C 0.3312(9) 0.6336(11) 0.7701(9) 0.033(3) Uani 1 1 d . . . . .
C115 C 0.4206(10) 0.1590(9) -0.1299(10) 0.034(3) Uani 1 1 d . . . . .
H115 H 0.362095 0.169915 -0.175385 0.041 Uiso 1 1 calc R . . . .
C119 C 0.5814(10) 0.1954(9) -0.3008(11) 0.037(3) Uani 1 1 d . . . . .
H119 H 0.572208 0.208040 -0.362327 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1504(8) -0.0390(9) 0.8724(9) 0.034(3) Uani 1 1 d . . . . .
H47 H 0.148444 -0.106800 0.866674 0.041 Uiso 1 1 calc R . . . .
C69 C 0.2757(9) 0.8898(9) 0.6055(8) 0.026(3) Uani 1 1 d . . . . .
C38 C 0.1855(8) 0.2949(8) 0.6538(7) 0.022(2) Uani 1 1 d . . . . .
H38 H 0.130256 0.336536 0.643647 0.026 Uiso 1 1 calc R . . . .
C67 C 0.2498(9) 0.7738(9) 0.7060(9) 0.030(3) Uani 1 1 d . . . . .
C41 C 0.1713(8) 0.1471(11) 0.7272(9) 0.031(3) Uani 1 1 d . . . . .
H41 H 0.179120 0.108828 0.671393 0.037 Uiso 1 1 calc R . . . .
C42 C 0.1610(8) 0.1027(9) 0.8035(9) 0.024(3) Uani 1 1 d . . . . .
C78 C 0.5096(9) 0.6191(9) 0.4454(9) 0.028(3) Uani 1 1 d . . . . .
H78 H 0.573351 0.648647 0.456645 0.033 Uiso 1 1 calc R . . . .
C45 C 0.1598(8) 0.3002(10) 0.8183(9) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.158231 0.367696 0.823184 0.033 Uiso 1 1 calc R . . . .
C68 C 0.3124(8) 0.8384(8) 0.6809(8) 0.022(3) Uani 1 1 d . . . . .
H68 H 0.378014 0.848972 0.712098 0.027 Uiso 1 1 calc R . . . .
C48 C 0.1450(8) 0.0180(9) 0.9593(9) 0.030(3) Uani 1 1 d . . . . .
C118 C 0.5020(9) 0.1864(10) -0.2618(9) 0.032(3) Uani 1 1 d . . . . .
H118 H 0.439998 0.193640 -0.296812 0.038 Uiso 1 1 calc R . . . .
C52 C 0.6651(8) 0.2531(8) 0.2080(7) 0.025(3) Uani 1 1 d . . . . .
H52 H 0.599165 0.219055 0.188058 0.029 Uiso 1 1 calc R . . . .
C93 C 1.0002(9) 0.6210(9) 0.9060(9) 0.043(3) Uani 1 1 d . . . . .
H93 H 0.959028 0.617703 0.953200 0.052 Uiso 1 1 calc R . . . .
C104 C 0.8825(8) 0.9758(9) 0.0573(9) 0.032(3) Uani 1 1 d . . . . .
C66 C 0.3482(10) 0.7890(8) 0.8703(8) 0.047(3) Uani 1 1 d . . . . .
H66A H 0.358781 0.756503 0.924180 0.070 Uiso 1 1 calc GR . . . .
H66B H 0.317858 0.848853 0.885199 0.070 Uiso 1 1 calc GR . . . .
H66C H 0.410380 0.803268 0.853334 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.0932(10) 0.4192(12) 0.1800(12) 0.067(5) Uani 1 1 d . . . . .
H33A H 0.093879 0.469617 0.233955 0.080 Uiso 1 1 calc R . . . .
H33B H 0.111652 0.450775 0.130615 0.080 Uiso 1 1 calc R . . . .
C105 C 0.8788(8) 1.0368(9) 0.1396(9) 0.032(3) Uani 1 1 d . . . . .
H105 H 0.886746 1.104155 0.142873 0.038 Uiso 1 1 calc R . . . .
C87 C 0.7691(11) 0.7597(11) 0.6866(10) 0.049(4) Uani 1 1 d . . . . .
H87 H 0.764826 0.791054 0.634351 0.059 Uiso 1 1 calc R . . . .
C127 C 0.1349(10) 0.0219(11) 1.1183(10) 0.045(4) Uani 1 1 d . . . . .
H12L H 0.080466 0.062665 1.112570 0.068 Uiso 1 1 calc GR . . . .
H12M H 0.195517 0.061944 1.141380 0.068 Uiso 1 1 calc GR . . . .
H12N H 0.127038 -0.021811 1.161614 0.068 Uiso 1 1 calc GR . . . .
C120 C 0.6745(9) 0.1868(9) -0.2546(9) 0.032(3) Uani 1 1 d . . . . .
C63 C 0.9519(9) -0.0133(10) 0.6526(10) 0.046(4) Uani 1 1 d . . . . .
H63A H 0.994934 -0.010743 0.608572 0.069 Uiso 1 1 calc GR . . . .
H63B H 0.974809 -0.058306 0.694131 0.069 Uiso 1 1 calc GR . . . .
H63C H 0.951900 0.050505 0.688855 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.6577(10) 0.4899(11) 0.5933(10) 0.041(4) Uani 1 1 d . . . . .
H20 H 0.717389 0.527334 0.603537 0.049 Uiso 1 1 calc R . . . .
C32 C 0.2446(10) 0.2485(11) 0.3127(10) 0.041(4) Uani 1 1 d . . . . .
H32 H 0.240705 0.215076 0.362451 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5850(9) 0.4328(10) 0.8771(9) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.582057 0.376812 0.832250 0.038 Uiso 1 1 calc R . . . .
C97 C 0.7972(12) 0.7159(17) 0.3635(13) 0.092(5) Uani 1 1 d . . . . .
H97 H 0.775689 0.768226 0.406499 0.110 Uiso 1 1 calc R . . . .
C126 C 0.8900(11) 0.9666(11) -0.1039(10) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.897258 1.009326 -0.148142 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.828218 0.928075 -0.124615 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.943201 0.924179 -0.099754 0.072 Uiso 1 1 calc GR . . . .
C53 C 0.7180(9) 0.2315(9) 0.1280(7) 0.038(3) Uani 1 1 d . . . . .
H53A H 0.782220 0.265875 0.144690 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.680935 0.252164 0.073101 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.724981 0.162495 0.114963 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.2486(10) 0.8084(11) 1.2948(10) 0.045(4) Uani 1 1 d . . . . .
H15A H 0.202978 0.856397 1.276357 0.054 Uiso 1 1 calc R . . . .
H15B H 0.268795 0.822350 1.362870 0.054 Uiso 1 1 calc R . . . .
C28 C 0.3170(9) 0.2818(10) 0.1909(9) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.368298 0.275032 0.157903 0.041 Uiso 1 1 calc R . . . .
C106 C 0.8643(8) 1.0004(10) 0.2137(10) 0.033(3) Uani 1 1 d . . . . .
H106 H 0.859946 1.042553 0.268530 0.040 Uiso 1 1 calc R . . . .
C114 C 0.4321(9) 0.2370(10) -0.0464(10) 0.032(3) Uani 1 1 d . . . . .
C36 C -0.0746(12) 0.4575(14) 0.1206(17) 0.108(9) Uani 1 1 d . . . . .
H36A H -0.052314 0.517609 0.162942 0.162 Uiso 1 1 calc GR . . . .
H36B H -0.140826 0.438355 0.125057 0.162 Uiso 1 1 calc GR . . . .
H36C H -0.073102 0.466498 0.057240 0.162 Uiso 1 1 calc GR . . . .
C83 C 0.5622(10) 0.7761(10) 0.6065(10) 0.036(3) Uani 1 1 d . . . . .
C71 C 0.2995(9) 1.0093(9) 0.5113(8) 0.030(3) Uani 1 1 d . . . . .
H71 H 0.339671 1.055924 0.494033 0.036 Uiso 1 1 calc R . . . .
C117 C 0.5091(9) 0.1676(10) -0.1745(10) 0.033(3) Uani 1 1 d . . . . .
C91 C 0.7043(10) 0.7170(11) 0.8124(10) 0.042(4) Uani 1 1 d . . . . .
H91 H 0.655948 0.722483 0.849034 0.051 Uiso 1 1 calc R . . . .
C113 C 0.4653(8) 0.4222(10) 0.0899(8) 0.023(3) Uani 1 1 d . . . . .
H113 H 0.506537 0.373703 0.106303 0.027 Uiso 1 1 calc R . . . .
C121 C 0.6815(10) 0.1641(10) -0.1665(10) 0.039(4) Uani 1 1 d . . . . .
H121 H 0.743179 0.153363 -0.133049 0.047 Uiso 1 1 calc R . . . .
C131 C 0.6008(9) 0.1564(10) -0.1254(10) 0.040(4) Uani 1 1 d . . . . .
H131 H 0.608782 0.143651 -0.064053 0.048 Uiso 1 1 calc R . . . .
C129 C 0.8644(9) 0.0816(10) 0.5096(9) 0.028(3) Uani 1 1 d . . . . .
H129 H 0.929451 0.101733 0.538753 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1815(9) 0.2328(8) 0.5602(7) 0.042(3) Uani 1 1 d . . . . .
H39A H 0.239271 0.196561 0.562467 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.179160 0.273690 0.512719 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.123598 0.188318 0.545150 0.063 Uiso 1 1 calc GR . . . .
C122 C 0.7598(10) 0.1974(10) -0.2974(11) 0.044(4) Uani 1 1 d . . . . .
H12D H 0.738659 0.184294 -0.365387 0.053 Uiso 1 1 calc R . . . .
H12E H 0.805251 0.149044 -0.279723 0.053 Uiso 1 1 calc R . . . .
C94 C 1.0453(11) 0.7217(10) 0.9145(12) 0.063(5) Uani 1 1 d . . . . .
H94A H 1.092972 0.737509 0.972455 0.094 Uiso 1 1 calc GR . . . .
H94B H 0.994807 0.767053 0.914145 0.094 Uiso 1 1 calc GR . . . .
H94C H 1.077391 0.725635 0.862360 0.094 Uiso 1 1 calc GR . . . .
C116 C 0.4058(10) 0.0607(11) -0.1046(11) 0.047(4) Uani 1 1 d . . . . .
H11A H 0.464120 0.046865 -0.062988 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.393192 0.012406 -0.160721 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.350573 0.059296 -0.073633 0.070 Uiso 1 1 calc GR . . . .
C49 C 0.1464(8) 0.1150(9) 0.9655(9) 0.030(3) Uani 1 1 d . . . . .
H49 H 0.143086 0.153850 1.022468 0.036 Uiso 1 1 calc R . . . .
C19 C 0.5980(9) 0.5003(11) 0.6577(9) 0.033(3) Uani 1 1 d . . . . .
H19 H 0.619655 0.543089 0.714126 0.040 Uiso 1 1 calc R . . . .
C17 C 0.1169(13) 0.6997(12) 1.3251(13) 0.074(6) Uani 1 1 d . . . . .
H17A H 0.069547 0.747044 1.313132 0.111 Uiso 1 1 calc GR . . . .
H17B H 0.147258 0.711106 1.390812 0.111 Uiso 1 1 calc GR . . . .
H17C H 0.084321 0.635212 1.308360 0.111 Uiso 1 1 calc GR . . . .
C99 C 0.8197(9) 0.7619(10) 0.2826(9) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.6485(9) 0.4384(10) 0.9605(9) 0.033(3) Uani 1 1 d . . . . .
H4A H 0.686875 0.386876 0.973621 0.040 Uiso 1 1 calc R . . . .
C76 C 0.1540(8) 0.7564(10) 0.6608(9) 0.032(3) Uani 1 1 d . . . . .
H76 H 0.112641 0.711188 0.678499 0.039 Uiso 1 1 calc R . . . .
C30 C 0.1702(12) 0.3506(12) 0.2076(13) 0.058(3) Uani 1 1 d . . . . .
C124 C 0.8816(17) 0.3157(16) -0.3332(14) 0.106(9) Uani 1 1 d . . . . .
H12F H 0.934165 0.272737 -0.326653 0.160 Uiso 1 1 calc GR . . . .
H12G H 0.908720 0.382326 -0.316867 0.160 Uiso 1 1 calc GR . . . .
H12H H 0.845863 0.304146 -0.397238 0.160 Uiso 1 1 calc GR . . . .
O17A O 0.1350(11) 0.4627(12) 0.4887(10) 0.064(4) Uani 0.587(12) 1 d . . P A 1
C85 C 0.6269(12) 0.9194(12) 0.7167(11) 0.064(5) Uani 1 1 d . . . . .
H85A H 0.648742 0.946521 0.782139 0.096 Uiso 1 1 calc GR . . . .
H85B H 0.568488 0.949208 0.691495 0.096 Uiso 1 1 calc GR . . . .
H85C H 0.677887 0.931687 0.682808 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.1720(11) 0.3082(12) 0.2857(11) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.123340 0.320064 0.321246 0.061 Uiso 1 1 calc R . . . .
C95 C 1.0806(10) 0.5514(10) 0.9170(11) 0.052(4) Uani 1 1 d . . . . .
H95A H 1.119154 0.554561 0.869277 0.079 Uiso 1 1 calc GR . . . .
H95B H 1.051612 0.486029 0.910444 0.079 Uiso 1 1 calc GR . . . .
H95C H 1.122441 0.569146 0.978140 0.079 Uiso 1 1 calc GR . . . .
C84 C 0.6056(10) 0.8185(10) 0.7073(10) 0.039(4) Uani 1 1 d . . . . .
H84 H 0.557148 0.806863 0.746053 0.046 Uiso 1 1 calc R . . . .
C70 C 0.3371(9) 0.9572(9) 0.5800(9) 0.035(3) Uani 1 1 d . . . . .
H70 H 0.403462 0.967052 0.609150 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1939(11) 0.7085(10) 1.2679(11) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.240534 0.658095 1.277348 0.059 Uiso 1 1 calc R . . . .
C90 C 0.7797(11) 0.6632(9) 0.8368(9) 0.040(4) Uani 1 1 d . . . . .
H90 H 0.781702 0.630492 0.887881 0.048 Uiso 1 1 calc R . . . .
C92 C 0.9397(12) 0.5976(10) 0.8096(10) 0.060(5) Uani 1 1 d . . . . .
H92A H 0.916368 0.529108 0.798227 0.072 Uiso 1 1 calc R . . . .
H92B H 0.982229 0.605834 0.765295 0.072 Uiso 1 1 calc R . . . .
C35 C -0.0243(12) 0.2900(14) 0.0691(12) 0.076(5) Uani 1 1 d . . . . .
H35A H -0.008493 0.309428 0.013154 0.113 Uiso 1 1 calc GR . . . .
H35B H -0.092566 0.266699 0.056981 0.113 Uiso 1 1 calc GR . . . .
H35C H 0.016280 0.238916 0.086834 0.113 Uiso 1 1 calc GR . . . .
C37 C 0.2772(9) 0.3649(10) 0.6786(10) 0.030(3) Uani 1 1 d . . . . .
C34 C -0.0054(10) 0.3763(11) 0.1478(11) 0.058(3) Uani 1 1 d . . . . .
H34 H -0.025672 0.353939 0.202003 0.069 Uiso 1 1 calc R . . . .
C98 C 0.8834(10) 0.6780(14) 0.4193(10) 0.092(5) Uani 1 1 d . . . . .
H98A H 0.862268 0.645059 0.465921 0.138 Uiso 1 1 calc GR . . . .
H98B H 0.930579 0.731335 0.449956 0.138 Uiso 1 1 calc GR . . . .
H98C H 0.913250 0.632990 0.378299 0.138 Uiso 1 1 calc GR . . . .
C125 C 0.8571(14) 0.3223(15) -0.1711(12) 0.082(5) Uani 1 1 d . . . . .
H12I H 0.813126 0.299847 -0.134148 0.123 Uiso 1 1 calc GR . . . .
H12J H 0.869419 0.391946 -0.154748 0.123 Uiso 1 1 calc GR . . . .
H12K H 0.918349 0.291986 -0.158738 0.123 Uiso 1 1 calc GR . . . .
O17B O 0.0556(15) 0.5068(17) 0.5188(15) 0.064(4) Uani 0.413(12) 1 d . . 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
Zn01 O14 2.294(10) . ?
Zn01 O11 1.983(9) . ?
Zn01 N3 2.060(10) . ?
Zn01 O13 2.046(9) . ?
Zn01 C96 2.501(13) . ?
Zn01 N1 2.113(11) . ?
Zn02 O4 2.092(9) . ?
Zn02 O1 2.157(9) . ?
Zn02 O2 2.246(9) . ?
Zn02 N7 2.086(10) . ?
Zn02 O3 2.308(9) . ?
Zn02 N5 2.053(11) . ?
Zn02 C64 2.553(14) . ?
Zn02 C37 2.512(13) . ?
O14 C96 1.249(16) . ?
O11 C51 1.280(14) . ?
N3 C82 1.339(16) . ?
N3 C78 1.371(15) . ?
O13 C96 1.280(15) . ?
O6 C6 1.208(15) . ?
O8 C77 1.448(14) . ?
O8 C72 1.378(14) . ?
O4 C37 1.251(15) . ?
O12 C51 1.239(14) . ?
C96 C97 1.53(2) . ?
O5 C48 1.364(14) . ?
O5 C127 1.470(16) . ?
C1 H1 0.9500 . ?
C1 N7 1.341(15) . ?
C1 C2 1.406(17) . ?
N1 C109 1.367(16) . ?
N1 C113 1.322(16) . ?
O9 C24 1.207(16) . ?
N2 H2 0.8800 . ?
N2 C112 1.399(16) . ?
N2 C114 1.353(17) . ?
O16 C130 1.375(15) . ?
O16 C63 1.430(14) . ?
O1 C64 1.302(15) . ?
N6 H6 0.8800 . ?
N6 C24 1.342(17) . ?
N6 C22 1.407(16) . ?
C110 H110 0.9500 . ?
C110 C109 1.359(18) . ?
C110 C111 1.402(18) . ?
C23 H23 0.9500 . ?
C23 C22 1.417(16) . ?
C23 N5 1.322(15) . ?
C40 C38 1.490(17) . ?
C40 C41 1.407(19) . ?
C40 C45 1.423(17) . ?
O7 C83 1.257(16) . ?
C25 H25 1.0000 . ?
C25 C24 1.543(17) . ?
C25 C27 1.509(18) . ?
C25 C26 1.562(17) . ?
O10 C114 1.259(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.438(18) . ?
C73 C72 1.335(18) . ?
O2 C64 1.253(17) . ?
C57 H57 0.9500 . ?
C57 C56 1.436(17) . ?
C57 C128 1.349(17) . ?
C109 H109 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.395(18) . ?
N4 H4 0.8800 . ?
N4 C79 1.406(16) . ?
N4 C83 1.374(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(17) . ?
C55 C54 1.370(16) . ?
C56 C60 1.446(17) . ?
N7 C5 1.339(17) . ?
C62 H62 0.9500 . ?
C62 C54 1.399(15) . ?
C62 C61 1.362(17) . ?
C29 H29 0.9500 . ?
C29 C28 1.366(19) . ?
C29 C30 1.35(2) . ?
C107 C108 1.411(19) . ?
C107 C102 1.428(18) . ?
C107 C106 1.423(18) . ?
C6 C8 1.516(17) . ?
C6 N8 1.383(17) . ?
C103 H103 0.9500 . ?
C103 C102 1.417(18) . ?
C103 C104 1.354(18) . ?
C54 C52 1.521(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.359(18) . ?
C46 C42 1.398(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(18) . ?
C3 C4 1.380(18) . ?
O15 C104 1.377(15) . ?
O15 C126 1.426(16) . ?
C79 C80 1.400(18) . ?
C79 C78 1.363(17) . ?
C9 C14 1.368(17) . ?
C9 C8 1.518(17) . ?
C9 C10 1.402(18) . ?
C43 C44 1.455(18) . ?
C43 C42 1.394(16) . ?
C43 C49 1.424(18) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.387(17) . ?
C8 H8 1.0000 . ?
C8 C7 1.518(19) . ?
C88 H88 0.9500 . ?
C88 C89 1.44(2) . ?
C88 C87 1.38(2) . ?
C112 C111 1.391(17) . ?
C112 C113 1.387(16) . ?
C51 C52 1.533(16) . ?
O3 C37 1.258(16) . ?
C74 C75 1.428(19) . ?
C74 C69 1.378(16) . ?
N8 H8A 0.8800 . ?
N8 C2 1.411(16) . ?
C27 C32 1.364(17) . ?
C27 C28 1.408(19) . ?
C101 H101 0.9500 . ?
C101 C102 1.402(19) . ?
C101 C100 1.390(19) . ?
C12 C13 1.394(18) . ?
C12 C11 1.400(19) . ?
C12 C15 1.529(16) . ?
C128 H128 0.9500 . ?
C128 C130 1.414(18) . ?
C22 C21 1.367(18) . ?
C108 H108 0.9500 . ?
C108 C99 1.365(19) . ?
C111 H111 0.9500 . ?
C13 H13 0.9500 . ?
C72 C71 1.403(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.52(2) . ?
C60 C61 1.410(18) . ?
C60 C129 1.420(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(17) . ?
C61 H61 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.325(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.349(19) . ?
C130 C129 1.378(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C81 H81 0.9500 . ?
C89 C90 1.364(19) . ?
C89 C92 1.527(19) . ?
C100 H100 0.9500 . ?
C100 C99 1.411(19) . ?
N5 C19 1.349(16) . ?
C86 C87 1.404(19) . ?
C86 C91 1.387(19) . ?
C86 C84 1.530(18) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(18) . ?
C123 H123 1.0000 . ?
C123 C122 1.53(2) . ?
C123 C124 1.53(2) . ?
C123 C125 1.46(2) . ?
C65 H65 1.0000 . ?
C65 C64 1.505(17) . ?
C65 C67 1.533(16) . ?
C65 C66 1.516(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(18) . ?
C11 H11 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C115 H115 1.0000 . ?
C115 C114 1.514(18) . ?
C115 C117 1.532(18) . ?
C115 C116 1.516(19) . ?
C119 H119 0.9500 . ?
C119 C118 1.367(17) . ?
C119 C120 1.384(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.437(17) . ?
C69 C68 1.461(17) . ?
C69 C70 1.407(18) . ?
C38 H38 1.0000 . ?
C38 C39 1.523(14) . ?
C38 C37 1.546(17) . ?
C67 C68 1.386(17) . ?
C67 C76 1.386(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.413(18) . ?
C78 H78 0.9500 . ?
C45 H45 0.9500 . ?
C68 H68 0.9500 . ?
C48 C49 1.363(18) . ?
C118 H118 0.9500 . ?
C118 C117 1.358(18) . ?
C52 H52 1.0000 . ?
C52 C53 1.525(14) . ?
C93 H93 1.0000 . ?
C93 C94 1.516(19) . ?
C93 C95 1.538(18) . ?
C93 C92 1.510(18) . ?
C104 C105 1.401(17) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C30 1.53(2) . ?
C33 C34 1.46(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.337(18) . ?
C87 H87 0.9500 . ?
C127 H12L 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C120 C121 1.390(19) . ?
C120 C122 1.479(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.390(18) . ?
C32 H32 0.9500 . ?
C32 C31 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(19) . ?
C97 H97 1.0000 . ?
C97 C99 1.54(2) . ?
C97 C98 1.51(2) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.542(19) . ?
C28 H28 0.9500 . ?
C106 H106 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.59(2) . ?
C83 C84 1.532(19) . ?
C71 H71 0.9500 . ?
C71 C70 1.394(17) . ?
C117 C131 1.391(18) . ?
C91 H91 0.9500 . ?
C91 C90 1.36(2) . ?
C113 H113 0.9500 . ?
C121 H121 0.9500 . ?
C121 C131 1.400(18) . ?
C131 H131 0.9500 . ?
C129 H129 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C49 H49 0.9500 . ?
C19 H19 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.517(19) . ?
C4 H4A 0.9500 . ?
C76 H76 0.9500 . ?
C30 C31 1.39(2) . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C84 1.43(2) . ?
C31 H31 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C84 H84 1.0000 . ?
C70 H70 0.9500 . ?
C16 H16 1.0000 . ?
C90 H90 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.54(2) . ?
C34 H34 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?

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
O14 Zn01 C96 29.8(4) . . ?
O11 Zn01 O14 96.4(4) . . ?
O11 Zn01 N3 104.1(4) . . ?
O11 Zn01 O13 137.9(3) . . ?
O11 Zn01 C96 119.1(4) . . ?
O11 Zn01 N1 97.6(4) . . ?
N3 Zn01 O14 93.4(4) . . ?
N3 Zn01 C96 104.4(4) . . ?
N3 Zn01 N1 98.8(4) . . ?
O13 Zn01 O14 60.5(4) . . ?
O13 Zn01 N3 111.5(4) . . ?
O13 Zn01 C96 30.7(4) . . ?
O13 Zn01 N1 98.5(4) . . ?
N1 Zn01 O14 158.5(4) . . ?
N1 Zn01 C96 129.0(4) . . ?
O4 Zn02 O1 140.8(3) . . ?
O4 Zn02 O2 85.5(3) . . ?
O4 Zn02 O3 59.4(3) . . ?
O4 Zn02 C64 112.9(4) . . ?
O4 Zn02 C37 29.8(4) . . ?
O1 Zn02 O2 60.0(3) . . ?
O1 Zn02 O3 94.6(3) . . ?
O1 Zn02 C64 30.6(4) . . ?
O1 Zn02 C37 117.9(4) . . ?
O2 Zn02 O3 80.9(3) . . ?
O2 Zn02 C64 29.4(4) . . ?
O2 Zn02 C37 79.5(4) . . ?
N7 Zn02 O4 101.8(4) . . ?
N7 Zn02 O1 99.7(4) . . ?
N7 Zn02 O2 95.5(4) . . ?
N7 Zn02 O3 161.0(4) . . ?
N7 Zn02 C64 99.5(4) . . ?
N7 Zn02 C37 131.2(4) . . ?
O3 Zn02 C64 86.5(4) . . ?
O3 Zn02 C37 29.9(4) . . ?
N5 Zn02 O4 109.1(4) . . ?
N5 Zn02 O1 100.1(4) . . ?
N5 Zn02 O2 158.0(4) . . ?
N5 Zn02 N7 97.4(4) . . ?
N5 Zn02 O3 92.3(4) . . ?
N5 Zn02 C64 129.9(4) . . ?
N5 Zn02 C37 104.9(4) . . ?
C37 Zn02 C64 98.5(4) . . ?
C96 O14 Zn01 84.4(8) . . ?
C51 O11 Zn01 105.8(7) . . ?
C82 N3 Zn01 122.2(9) . . ?
C82 N3 C78 117.8(11) . . ?
C78 N3 Zn01 119.7(8) . . ?
C96 O13 Zn01 94.7(8) . . ?
C72 O8 C77 115.9(9) . . ?
C37 O4 Zn02 94.1(8) . . ?
O14 C96 Zn01 65.9(7) . . ?
O14 C96 O13 120.5(12) . . ?
O14 C96 C97 118.5(13) . . ?
O13 C96 Zn01 54.6(6) . . ?
O13 C96 C97 121.0(14) . . ?
C97 C96 Zn01 175.6(12) . . ?
C48 O5 C127 115.8(10) . . ?
N7 C1 H1 118.5 . . ?
N7 C1 C2 123.1(12) . . ?
C2 C1 H1 118.5 . . ?
C109 N1 Zn01 120.8(9) . . ?
C113 N1 Zn01 119.4(9) . . ?
C113 N1 C109 119.7(12) . . ?
C112 N2 H2 116.2 . . ?
C114 N2 H2 116.2 . . ?
C114 N2 C112 127.5(12) . . ?
C130 O16 C63 116.1(10) . . ?
C64 O1 Zn02 91.7(8) . . ?
C24 N6 H6 117.8 . . ?
C24 N6 C22 124.4(11) . . ?
C22 N6 H6 117.8 . . ?
C109 C110 H110 119.0 . . ?
C109 C110 C111 122.0(12) . . ?
C111 C110 H110 119.0 . . ?
C22 C23 H23 118.6 . . ?
N5 C23 H23 118.6 . . ?
N5 C23 C22 122.8(11) . . ?
C41 C40 C38 121.6(11) . . ?
C41 C40 C45 116.5(12) . . ?
C45 C40 C38 121.7(12) . . ?
C24 C25 H25 108.6 . . ?
C24 C25 C26 112.3(11) . . ?
C27 C25 H25 108.6 . . ?
C27 C25 C24 107.3(11) . . ?
C27 C25 C26 111.3(10) . . ?
C26 C25 H25 108.6 . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(12) . . ?
C64 O2 Zn02 89.0(8) . . ?
C56 C57 H57 119.1 . . ?
C128 C57 H57 119.1 . . ?
C128 C57 C56 121.8(12) . . ?
N1 C109 H109 120.2 . . ?
C110 C109 N1 119.5(12) . . ?
C110 C109 H109 120.2 . . ?
O9 C24 N6 126.1(12) . . ?
O9 C24 C25 121.4(12) . . ?
N6 C24 C25 112.4(12) . . ?
N3 C82 H82 119.4 . . ?
N3 C82 C81 121.2(12) . . ?
C81 C82 H82 119.4 . . ?
C79 N4 H4 117.0 . . ?
C83 N4 H4 117.0 . . ?
C83 N4 C79 126.1(11) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C54 C55 C56 122.9(11) . . ?
C57 C56 C60 117.5(11) . . ?
C55 C56 C57 123.7(11) . . ?
C55 C56 C60 118.8(11) . . ?
C1 N7 Zn02 119.9(8) . . ?
C5 N7 Zn02 122.1(9) . . ?
C5 N7 C1 117.9(11) . . ?
C54 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C54 121.9(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.1(15) . . ?
C108 C107 C102 118.3(12) . . ?
C108 C107 C106 123.0(12) . . ?
C106 C107 C102 118.5(12) . . ?
O6 C6 C8 125.1(13) . . ?
O6 C6 N8 121.6(12) . . ?
N8 C6 C8 113.2(12) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C104 C103 C102 120.3(13) . . ?
C55 C54 C62 117.7(11) . . ?
C55 C54 C52 120.0(10) . . ?
C62 C54 C52 122.3(10) . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C42 121.7(12) . . ?
C42 C46 H46 119.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.5(13) . . ?
C104 O15 C126 119.0(10) . . ?
C80 C79 N4 120.3(11) . . ?
C78 C79 N4 120.8(12) . . ?
C78 C79 C80 118.7(13) . . ?
C14 C9 C8 121.6(12) . . ?
C14 C9 C10 117.8(11) . . ?
C10 C9 C8 120.6(11) . . ?
C42 C43 C44 118.6(12) . . ?
C42 C43 C49 120.8(12) . . ?
C49 C43 C44 120.6(11) . . ?
O8 C77 H77A 109.5 . . ?
O8 C77 H77B 109.5 . . ?
O8 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C9 C14 H14 118.7 . . ?
C9 C14 C13 122.5(13) . . ?
C13 C14 H14 118.7 . . ?
C6 C8 C9 110.1(10) . . ?
C6 C8 H8 108.5 . . ?
C6 C8 C7 109.0(12) . . ?
C9 C8 H8 108.5 . . ?
C7 C8 C9 112.3(11) . . ?
C7 C8 H8 108.5 . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(14) . . ?
C111 C112 N2 117.6(11) . . ?
C113 C112 N2 123.7(12) . . ?
C113 C112 C111 118.6(12) . . ?
O11 C51 C52 116.8(10) . . ?
O12 C51 O11 121.3(11) . . ?
O12 C51 C52 121.7(11) . . ?
C37 O3 Zn02 84.1(8) . . ?
C75 C74 C73 121.5(11) . . ?
C69 C74 C73 119.1(12) . . ?
C69 C74 C75 119.4(12) . . ?
C6 N8 H8A 117.7 . . ?
C6 N8 C2 124.7(12) . . ?
C2 N8 H8A 117.7 . . ?
C32 C27 C25 123.5(13) . . ?
C32 C27 C28 115.8(13) . . ?
C28 C27 C25 120.5(12) . . ?
C1 C2 N8 123.1(12) . . ?
C3 C2 C1 116.9(12) . . ?
C3 C2 N8 120.0(12) . . ?
C102 C101 H101 118.6 . . ?
C100 C101 H101 118.6 . . ?
C100 C101 C102 122.8(14) . . ?
C13 C12 C11 119.3(12) . . ?
C13 C12 C15 121.9(11) . . ?
C11 C12 C15 118.8(12) . . ?
C57 C128 H128 119.8 . . ?
C57 C128 C130 120.3(13) . . ?
C130 C128 H128 119.8 . . ?
N6 C22 C23 121.9(11) . . ?
C21 C22 N6 120.6(11) . . ?
C21 C22 C23 117.3(12) . . ?
C107 C108 H108 118.5 . . ?
C99 C108 C107 123.0(13) . . ?
C99 C108 H108 118.5 . . ?
C110 C111 H111 121.5 . . ?
C112 C111 C110 117.1(12) . . ?
C112 C111 H111 121.5 . . ?
C14 C13 C12 119.4(12) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O8 C72 C71 111.5(10) . . ?
C73 C72 O8 126.5(11) . . ?
C73 C72 C71 122.0(12) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C61 C60 C56 116.9(11) . . ?
C61 C60 C129 124.0(12) . . ?
C129 C60 C56 119.1(11) . . ?
C103 C102 C107 118.3(12) . . ?
C101 C102 C107 117.5(12) . . ?
C101 C102 C103 124.2(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(12) . . ?
C11 C10 H10 119.4 . . ?
C62 C61 C60 121.5(11) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(12) . . ?
C45 C44 H44 120.3 . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.6(12) . . ?
C81 C80 H80 120.7 . . ?
O16 C130 C128 113.3(12) . . ?
O16 C130 C129 125.9(12) . . ?
C129 C130 C128 120.8(12) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C82 C81 H81 119.6 . . ?
C80 C81 C82 120.7(12) . . ?
C80 C81 H81 119.6 . . ?
C88 C89 C92 117.3(14) . . ?
C90 C89 C88 118.3(12) . . ?
C90 C89 C92 124.3(14) . . ?
C101 C100 H100 120.5 . . ?
C101 C100 C99 119.0(14) . . ?
C99 C100 H100 120.5 . . ?
C23 N5 Zn02 122.0(8) . . ?
C23 N5 C19 118.2(11) . . ?
C19 N5 Zn02 119.8(9) . . ?
C87 C86 C84 120.1(13) . . ?
C91 C86 C87 117.7(13) . . ?
C91 C86 C84 122.1(13) . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.1(13) . . ?
C20 C21 H21 119.5 . . ?
C122 C123 H123 104.9 . . ?
C124 C123 H123 104.9 . . ?
C124 C123 C122 112.2(14) . . ?
C125 C123 H123 104.9 . . ?
C125 C123 C122 114.9(18) . . ?
C125 C123 C124 113.7(16) . . ?
C64 C65 H65 106.6 . . ?
C64 C65 C67 114.8(9) . . ?
C64 C65 C66 107.7(9) . . ?
C67 C65 H65 106.6 . . ?
C66 C65 H65 106.6 . . ?
C66 C65 C67 113.8(10) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.3(12) . . ?
C76 C75 H75 119.3 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(13) . . ?
C10 C11 H11 120.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C64 Zn02 57.6(6) . . ?
O1 C64 C65 119.9(13) . . ?
O2 C64 Zn02 61.6(7) . . ?
O2 C64 O1 119.1(12) . . ?
O2 C64 C65 120.9(11) . . ?
C65 C64 Zn02 177.2(10) . . ?
C114 C115 H115 108.2 . . ?
C114 C115 C117 108.6(11) . . ?
C114 C115 C116 111.5(12) . . ?
C117 C115 H115 108.2 . . ?
C116 C115 H115 108.2 . . ?
C116 C115 C117 112.2(11) . . ?
C118 C119 H119 118.6 . . ?
C118 C119 C120 122.8(14) . . ?
C120 C119 H119 118.6 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(12) . . ?
C48 C47 H47 119.8 . . ?
C74 C69 C68 119.2(11) . . ?
C74 C69 C70 120.7(12) . . ?
C70 C69 C68 120.1(11) . . ?
C40 C38 H38 104.9 . . ?
C40 C38 C39 118.3(10) . . ?
C40 C38 C37 112.6(10) . . ?
C39 C38 H38 104.9 . . ?
C39 C38 C37 109.9(9) . . ?
C37 C38 H38 104.9 . . ?
C68 C67 C65 120.8(11) . . ?
C76 C67 C65 117.5(12) . . ?
C76 C67 C68 121.5(12) . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(12) . . ?
C42 C41 H41 119.4 . . ?
C46 C42 C41 121.9(12) . . ?
C43 C42 C46 118.1(12) . . ?
C43 C42 C41 120.1(12) . . ?
N3 C78 H78 118.6 . . ?
C79 C78 N3 122.8(11) . . ?
C79 C78 H78 118.6 . . ?
C40 C45 H45 117.9 . . ?
C44 C45 C40 124.1(13) . . ?
C44 C45 H45 117.9 . . ?
C69 C68 H68 120.5 . . ?
C67 C68 C69 119.0(10) . . ?
C67 C68 H68 120.5 . . ?
O5 C48 C47 114.1(11) . . ?
C49 C48 O5 127.1(12) . . ?
C49 C48 C47 118.8(12) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 C119 122.1(12) . . ?
C117 C118 H118 118.9 . . ?
C54 C52 C51 111.7(9) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 109.9(8) . . ?
C51 C52 H52 107.5 . . ?
C53 C52 C51 112.4(10) . . ?
C53 C52 H52 107.5 . . ?
C94 C93 H93 110.7 . . ?
C94 C93 C95 109.3(11) . . ?
C95 C93 H93 110.7 . . ?
C92 C93 H93 110.7 . . ?
C92 C93 C94 105.7(12) . . ?
C92 C93 C95 109.4(11) . . ?
C103 C104 O15 124.0(12) . . ?
C103 C104 C105 121.3(13) . . ?
O15 C104 C105 114.6(11) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H33A C33 H33B 107.4 . . ?
C30 C33 H33A 108.3 . . ?
C30 C33 H33B 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C34 C33 C30 116.0(14) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.3(12) . . ?
C106 C105 H105 119.9 . . ?
C88 C87 C86 119.9(15) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
O5 C127 H12L 109.5 . . ?
O5 C127 H12M 109.5 . . ?
O5 C127 H12N 109.5 . . ?
H12L C127 H12M 109.5 . . ?
H12L C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C119 C120 C121 115.1(12) . . ?
C119 C120 C122 122.3(13) . . ?
C121 C120 C122 122.6(12) . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C20 H20 121.1 . . ?
C21 C20 C19 117.7(12) . . ?
C19 C20 H20 121.1 . . ?
C27 C32 H32 119.3 . . ?
C27 C32 C31 121.4(14) . . ?
C31 C32 H32 119.3 . . ?
N7 C5 H5 118.3 . . ?
N7 C5 C4 123.5(13) . . ?
C4 C5 H5 118.3 . . ?
C96 C97 H97 106.1 . . ?
C96 C97 C99 112.9(14) . . ?
C99 C97 H97 106.1 . . ?
C98 C97 C96 110.5(16) . . ?
C98 C97 H97 106.1 . . ?
C98 C97 C99 114.4(13) . . ?
O15 C126 H12A 109.5 . . ?
O15 C126 H12B 109.5 . . ?
O15 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C12 C15 H15A 108.3 . . ?
C12 C15 H15B 108.3 . . ?
C12 C15 C16 115.9(12) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C29 C28 C27 122.6(13) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C107 C106 H106 119.4 . . ?
C105 C106 C107 121.1(13) . . ?
C105 C106 H106 119.4 . . ?
N2 C114 C115 116.9(12) . . ?
O10 C114 N2 121.9(13) . . ?
O10 C114 C115 121.1(13) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
O7 C83 N4 121.2(13) . . ?
O7 C83 C84 123.1(13) . . ?
N4 C83 C84 115.5(12) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.3(11) . . ?
C70 C71 H71 120.3 . . ?
C118 C117 C115 122.4(12) . . ?
C118 C117 C131 117.5(12) . . ?
C131 C117 C115 120.1(13) . . ?
C86 C91 H91 118.4 . . ?
C90 C91 C86 123.2(14) . . ?
C90 C91 H91 118.4 . . ?
N1 C113 C112 123.0(12) . . ?
N1 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
C120 C121 H121 118.8 . . ?
C120 C121 C131 122.4(13) . . ?
C131 C121 H121 118.8 . . ?
C117 C131 C121 120.0(14) . . ?
C117 C131 H131 120.0 . . ?
C121 C131 H131 120.0 . . ?
C60 C129 H129 119.8 . . ?
C130 C129 C60 120.4(11) . . ?
C130 C129 H129 119.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C123 C122 H12D 108.9 . . ?
C123 C122 H12E 108.9 . . ?
C120 C122 C123 113.4(12) . . ?
C120 C122 H12D 108.9 . . ?
C120 C122 H12E 108.9 . . ?
H12D C122 H12E 107.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C43 C49 H49 119.9 . . ?
C48 C49 C43 120.1(12) . . ?
C48 C49 H49 119.9 . . ?
N5 C19 C20 122.8(12) . . ?
N5 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C108 C99 C100 118.9(13) . . ?
C108 C99 C97 123.5(15) . . ?
C100 C99 C97 117.4(15) . . ?
C3 C4 C5 118.0(13) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C75 C76 C67 119.6(12) . . ?
C75 C76 H76 120.2 . . ?
C67 C76 H76 120.2 . . ?
C29 C30 C33 121.0(16) . . ?
C29 C30 C31 117.9(15) . . ?
C31 C30 C33 121.0(16) . . ?
C123 C124 H12F 109.5 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12F C124 H12G 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(14) . . ?
C30 C31 H31 119.6 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C86 C84 C83 107.1(10) . . ?
C86 C84 H84 108.6 . . ?
C83 C84 H84 108.6 . . ?
C85 C84 C86 113.5(12) . . ?
C85 C84 C83 110.3(13) . . ?
C85 C84 H84 108.6 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.2(11) . . ?
C71 C70 H70 120.4 . . ?
C18 C16 C15 110.0(13) . . ?
C18 C16 H16 109.8 . . ?
C15 C16 H16 109.8 . . ?
C17 C16 C18 106.8(14) . . ?
C17 C16 C15 110.6(12) . . ?
C17 C16 H16 109.8 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.3(13) . . ?
C91 C90 H90 119.9 . . ?
C89 C92 H92A 108.2 . . ?
C89 C92 H92B 108.2 . . ?
C93 C92 C89 116.6(11) . . ?
C93 C92 H92A 108.2 . . ?
C93 C92 H92B 108.2 . . ?
H92A C92 H92B 107.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
O4 C37 Zn02 56.2(7) . . ?
O4 C37 O3 121.5(12) . . ?
O4 C37 C38 121.0(12) . . ?
O3 C37 Zn02 66.0(7) . . ?
O3 C37 C38 117.5(12) . . ?
C38 C37 Zn02 173.8(9) . . ?
C33 C34 C36 108.9(14) . . ?
C33 C34 C35 118.4(14) . . ?
C33 C34 H34 106.5 . . ?
C36 C34 H34 106.5 . . ?
C35 C34 C36 109.4(14) . . ?
C35 C34 H34 106.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C123 C125 H12I 109.5 . . ?
C123 C125 H12J 109.5 . . ?
C123 C125 H12K 109.5 . . ?
H12I C125 H12J 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT341_DINAP               
;
PROBLEM:   Low Bond Precision on  C-C Bonds ...............    0.01915 Ang.    
RESPONSE: The problem appears to be associated with the intrinsic
diffraction quality of the crystal; repeat data collection with different
crystals did not improve the situation.  
;
_vrf_PLAT430_DINAP               
;
PROBLEM:   Short Inter D...A Contact  O3       ..O17A     .       2.79 Ang.    
RESPONSE: The alert is comming due to missing of H atom on the solvate water
molecule, The H-atoms associated with the solvate water molecule could not be 
located on the difference Fourier map.  
;

_vrf_PLAT034_DINAP               
;
PROBLEM:   No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !    
RESPONSE: We were unable to refine the Flack parameter possibly
because the anomalous dispersion contribution of the elements present was
not adequate enough. Therefore Flack is not reported; however we have made 
sure of the fact that the chiral centre of the drug moiety naparoxen was
identical (S) with that of the commercially available naproxen used in the
synthesis.  
;
