# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_flex1
_database_code_depnum_ccdc_archive 'CCDC 2062086'
loop_
_audit_author_name
_audit_author_address
'William Gee'
;Griffith University
Australia
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H25 N3 O6 Zn, C2 H3 N O, C3 N O, 2(C3 H7 N O)'
_chemical_formula_sum            'C53 H42 N7 O10 Zn'
_chemical_formula_weight         1002.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5565(17)
_cell_length_b                   14.5139(15)
_cell_length_c                   21.112(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.938(2)
_cell_angle_gamma                90
_cell_volume                     4901.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    72286
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      31.676

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72286
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         31.676
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15845
_reflns_number_gt                13090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+5.2613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15845
_refine_ls_number_parameters     646
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45674(2) 0.16067(2) 0.62863(2) 0.01445(8) Uani 1 1 d . . . . .
O1 O 0.07334(11) 0.58905(11) 0.80188(8) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.43300(11) 0.17029(11) 0.52752(8) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.55820(11) 0.08678(12) 0.60579(8) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.33821(11) 0.23283(13) 0.59793(8) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.56213(12) 0.09210(14) 0.54300(9) 0.0164(3) Uani 1 1 d . . . . .
O4 O 0.97863(10) -0.24611(12) 0.81269(8) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.11582(13) 0.47447(13) 0.87235(8) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.92438(13) -0.19334(14) 0.89245(9) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.31057(13) 0.24997(14) 0.53323(10) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.48146(13) 0.15196(14) 0.43135(10) 0.0175(3) Uani 1 1 d . . . . .
H16 H 0.5210 0.1282 0.4115 0.021 Uiso 1 1 calc R U . . .
C17 C 0.49026(12) 0.13939(13) 0.49821(9) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.39969(13) 0.21509(15) 0.32258(10) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.36656(12) 0.21661(13) 0.49333(9) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.35424(13) 0.23443(14) 0.42675(10) 0.0183(4) Uani 1 1 d . . . . .
H14 H 0.3081 0.2682 0.4041 0.022 Uiso 1 1 calc R U . . .
C15 C 0.41209(13) 0.20094(14) 0.39424(9) 0.0170(3) Uani 1 1 d . . . . .
C22 C 0.61967(13) 0.04545(15) 0.65003(10) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.6154 0.0415 0.6930 0.024 Uiso 1 1 calc R U . . .
C20 C 0.69393(13) 0.01477(16) 0.56992(10) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.7400 -0.0086 0.5577 0.026 Uiso 1 1 calc R U . . .
C19 C 0.62957(13) 0.05642(15) 0.52324(10) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.6316 0.0603 0.4797 0.025 Uiso 1 1 calc R U . . .
C9 C 0.29692(14) 0.26650(15) 0.63918(10) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.3165 0.2531 0.6836 0.025 Uiso 1 1 calc R U . . .
C1 C 0.10625(13) 0.51077(15) 0.81830(10) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.19471(16) 0.33442(17) 0.55124(12) 0.0264(5) Uani 1 1 d . . . . .
H10 H 0.1456 0.3675 0.5353 0.032 Uiso 1 1 calc R U . . .
C21 C 0.69003(13) 0.00780(15) 0.63499(10) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.85984(14) -0.15842(15) 0.71688(12) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.8920 -0.2044 0.7048 0.028 Uiso 1 1 calc R U . . .
C8 C 0.22555(14) 0.32106(16) 0.61867(11) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.76589(15) -0.01950(16) 0.75264(11) 0.0252(4) Uani 1 1 d . . . . .
H24 H 0.7354 0.0280 0.7648 0.030 Uiso 1 1 calc R U . . .
C2 C 0.13422(13) 0.45987(15) 0.76499(10) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.86867(14) -0.13989(16) 0.78300(11) 0.0228(4) Uani 1 1 d . . . . .
C23 C 0.75457(13) -0.03978(15) 0.68599(10) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.23686(14) 0.29866(17) 0.50801(11) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.2163 0.3070 0.4630 0.029 Uiso 1 1 calc R U . . .
C25 C 0.82192(15) -0.06923(17) 0.80066(11) 0.0260(4) Uani 1 1 d . . . . .
H25 H 0.8283 -0.0554 0.8447 0.031 Uiso 1 1 calc R U . . .
C6 C 0.19135(16) 0.32343(16) 0.72729(12) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.2113 0.2635 0.7349 0.030 Uiso 1 1 calc R U . . .
C29 C 0.92818(14) -0.19656(15) 0.83429(11) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.13148(16) 0.50302(17) 0.70543(11) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.1116 0.5630 0.6981 0.031 Uiso 1 1 calc R U . . .
C7 C 0.16348(15) 0.37016(16) 0.77520(11) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.1645 0.3408 0.8146 0.029 Uiso 1 1 calc R U . . .
C5 C 0.18931(14) 0.36664(16) 0.66764(11) 0.0226(4) Uani 1 1 d . . . . .
C35 C 0.45161(17) 0.1730(2) 0.28885(11) 0.0313(5) Uani 1 1 d . . . . .
H35 H 0.4970 0.1384 0.3119 0.038 Uiso 1 1 calc R U . . .
C28 C 0.80349(14) -0.10898(16) 0.66878(11) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.7983 -0.1221 0.6248 0.027 Uiso 1 1 calc R U . . .
C4 C 0.15840(17) 0.45644(17) 0.65702(11) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.1558 0.4853 0.6172 0.034 Uiso 1 1 calc R U . . .
C36 C 0.34801(16) 0.23192(18) 0.11217(11) 0.0283(5) Uani 1 1 d . . . . .
C32 C 0.31764(18) 0.27486(19) 0.21855(12) 0.0321(5) Uani 1 1 d . . . . .
H32 H 0.2723 0.3094 0.1954 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43680(18) 0.1817(2) 0.22119(12) 0.0344(6) Uani 1 1 d . . . . .
H34 H 0.4731 0.1539 0.1999 0.041 Uiso 1 1 calc R U . . .
C33 C 0.36854(16) 0.23122(18) 0.18477(11) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.33329(17) 0.26788(18) 0.28622(11) 0.0297(5) Uani 1 1 d . . . . .
H31 H 0.2989 0.2989 0.3077 0.036 Uiso 1 1 calc R U . . .
N4 N 0.07206(18) -0.01172(19) -0.27930(14) 0.0430(6) Uani 1 1 d . . . . .
C38 C 0.24559(18) 0.2151(2) 0.00787(12) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.1901 0.2087 -0.0158 0.042 Uiso 1 1 calc R U . . .
C39 C 0.30780(18) 0.21541(19) -0.02471(12) 0.0323(5) Uani 1 1 d . . . . .
C37 C 0.26485(18) 0.2244(2) 0.07576(12) 0.0337(5) Uani 1 1 d . . . . .
H37 H 0.2221 0.2256 0.0970 0.040 Uiso 1 1 calc R U . . .
C41 C 0.41036(19) 0.2349(2) 0.07858(13) 0.0397(6) Uani 1 1 d . . . . .
H41 H 0.4659 0.2420 0.1019 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3905(2) 0.2273(3) 0.01045(13) 0.0418(7) Uani 1 1 d . . . . .
H40 H 0.4326 0.2302 -0.0114 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0051(2) 0.0413(3) -0.2831(2) 0.0570(9) Uani 1 1 d . . . . .
H44A H 0.0091 0.1033 -0.2687 0.085 Uiso 1 1 calc R U . . .
H44B H -0.0360 0.0130 -0.2556 0.085 Uiso 1 1 calc R U . . .
H44C H -0.0386 0.0419 -0.3276 0.085 Uiso 1 1 calc R U . . .
C45 C 0.0643(2) -0.1093(2) -0.29602(19) 0.0461(7) Uani 1 1 d . . . . .
H45A H 0.1184 -0.1340 -0.2950 0.069 Uiso 1 1 calc R U . . .
H45B H 0.0279 -0.1167 -0.3392 0.069 Uiso 1 1 calc R U . . .
H45C H 0.0414 -0.1415 -0.2649 0.069 Uiso 1 1 calc R U . . .
O6 O 0.21150(16) 0.17130(16) -0.12234(10) 0.0438(5) Uani 1 1 d . . . . .
H6A H 0.2034 0.1639 -0.1620 0.053 Uiso 1 1 calc R U . . .
O5 O 0.33844(16) 0.2131(2) -0.12965(10) 0.0485(6) Uani 1 1 d . . . . .
O7 O 0.15776(17) 0.10980(16) -0.24342(11) 0.0500(6) Uani 1 1 d . . . . .
C42 C 0.28864(19) 0.2006(2) -0.09761(13) 0.0344(5) Uani 1 1 d . . . . .
C43 C 0.1457(2) 0.0278(2) -0.25937(14) 0.0413(6) Uani 1 1 d . . . . .
H43 H 0.1926 -0.0087 -0.2571 0.050 Uiso 1 1 calc R U . . .
N5 N 0.08060(18) 0.03235(18) -0.04807(14) 0.0405(5) Uani 1 1 d . . . . .
O8 O 0.1635(2) -0.0408(2) 0.04042(13) 0.0594(7) Uani 1 1 d . . . . .
N6 N 0.0841(2) 0.4224(3) 0.38913(16) 0.0620(9) Uani 1 1 d . . . A 1
C48 C 0.0989(3) -0.0296(2) -0.09615(18) 0.0512(8) Uani 1 1 d . . . . .
H48A H 0.1421 -0.0718 -0.0749 0.077 Uiso 1 1 calc R U . . .
H48B H 0.1174 0.0052 -0.1284 0.077 Uiso 1 1 calc R U . . .
H48C H 0.0494 -0.0635 -0.1171 0.077 Uiso 1 1 calc R U . . .
C46 C 0.1156(2) 0.0211(2) 0.01545(17) 0.0444(7) Uani 1 1 d . . . . .
H46 H 0.1024 0.0643 0.0437 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0259(2) 0.1096(3) -0.0718(2) 0.0553(9) Uani 1 1 d . . . . .
H47A H 0.0188 0.1450 -0.0352 0.083 Uiso 1 1 calc R U . . .
H47B H -0.0274 0.0872 -0.0966 0.083 Uiso 1 1 calc R U . . .
H47C H 0.0501 0.1476 -0.0992 0.083 Uiso 1 1 calc R U . . .
O11 O 0.1798(3) 0.3671(3) 0.3387(2) 0.0416(9) Uiso 0.5 1 d . . P B 2
C50 C 0.0337(3) 0.3403(4) 0.3776(3) 0.0299(10) Uani 0.5 1 d . . P A 1
H50A H 0.0668 0.2885 0.3975 0.045 Uiso 0.5 1 calc R U P A 1
H50B H 0.0135 0.3301 0.3313 0.045 Uiso 0.5 1 calc R U P A 1
H50C H -0.0129 0.3474 0.3965 0.045 Uiso 0.5 1 calc R U P A 1
C52 C 0.1026(4) 0.4210(4) 0.3396(3) 0.0324(10) Uiso 0.5 1 d . . P B 2
C49 C 0.0708(4) 0.4926(5) 0.4276(3) 0.0439(15) Uani 0.5 1 d . . P A 1
O9 O 0.0384(6) 0.4727(7) 0.4717(4) 0.104(3) Uani 0.5 1 d . . P A 1
C51 C 0.1535(6) 0.4291(5) 0.3606(5) 0.063(2) Uani 0.5 1 d . . P A 1
H51A H 0.1843 0.4845 0.3757 0.095 Uiso 0.5 1 calc R U P A 1
H51B H 0.1335 0.4308 0.3137 0.095 Uiso 0.5 1 calc R U P A 1
H51C H 0.1893 0.3767 0.3734 0.095 Uiso 0.5 1 calc R U P A 1
N7 N 0.8574(3) -0.0672(3) 0.4811(2) 0.0272(8) Uiso 0.5 1 d D . P C 1
C53 C 0.8326(5) 0.0414(5) 0.4440(4) 0.104(2) Uiso 1 1 d D . . . .
C54 C 0.9098(8) -0.0412(10) 0.5460(6) 0.091(3) Uiso 0.5 1 d D . P C 2
C55 C 0.9046(6) -0.1121(6) 0.4264(4) 0.125(3) Uiso 1 1 d . . . . .
N8 N 0.8736(5) -0.0309(6) 0.4669(4) 0.0610(17) Uiso 0.5 1 d . . P C 2
O10 O 0.9322(12) -0.1087(12) 0.5454(9) 0.376(9) Uiso 1 1 d D . . . .
C57 C 0.8987(7) -0.0462(8) 0.4974(6) 0.071(2) Uiso 0.5 1 d . . P C 1


_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 O4 1.9563(16) 2_656 ?
Zn1 O1 1.9641(15) 2_546 ?
Zn1 N2 2.0733(17) . ?
Zn1 N3 2.1499(17) . ?
Zn1 N1 2.1708(18) . ?
O1 C1 1.269(3) . ?
O1 Zn1 1.9641(15) 2_556 ?
N2 C13 1.332(3) . ?
N2 C17 1.336(2) . ?
N3 C22 1.334(3) . ?
N3 C18 1.346(2) . ?
N1 C9 1.331(3) . ?
N1 C12 1.347(3) . ?
C18 C19 1.389(3) . ?
C18 C17 1.483(3) . ?
O4 C29 1.272(3) . ?
O4 Zn1 1.9563(16) 2_646 ?
O2 C1 1.229(3) . ?
O3 C29 1.247(3) . ?
C12 C11 1.392(3) . ?
C12 C13 1.485(3) . ?
C16 C17 1.393(3) . ?
C16 C15 1.405(3) . ?
C16 H16 0.9300 . ?
C30 C35 1.391(3) . ?
C30 C31 1.396(3) . ?
C30 C15 1.488(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9300 . ?
C22 C21 1.395(3) . ?
C22 H22 0.9300 . ?
C20 C19 1.389(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C9 C8 1.395(3) . ?
C9 H9 0.9300 . ?
C1 C2 1.515(3) . ?
C10 C11 1.385(3) . ?
C10 C8 1.396(3) . ?
C10 H10 0.9300 . ?
C21 C23 1.478(3) . ?
C27 C28 1.389(3) . ?
C27 C26 1.392(3) . ?
C27 H27 0.9300 . ?
C8 C5 1.479(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.402(3) . ?
C24 H24 0.9300 . ?
C2 C7 1.387(3) . ?
C2 C3 1.395(3) . ?
C26 C25 1.392(3) . ?
C26 C29 1.507(3) . ?
C23 C28 1.396(3) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C6 C7 1.392(3) . ?
C6 C5 1.399(3) . ?
C6 H6 0.9300 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C5 C4 1.397(3) . ?
C35 C34 1.391(3) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C36 C41 1.396(4) . ?
C36 C37 1.397(4) . ?
C36 C33 1.482(3) . ?
C32 C31 1.388(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9300 . ?
C34 C33 1.392(3) . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
N4 C43 1.315(4) . ?
N4 C45 1.458(4) . ?
N4 C44 1.475(5) . ?
C38 C39 1.378(4) . ?
C38 C37 1.392(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(4) . ?
C39 C42 1.505(4) . ?
C37 H37 0.9300 . ?
C41 C40 1.395(4) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O6 C42 1.319(4) . ?
O6 H6A 0.8200 . ?
O5 C42 1.208(4) . ?
O7 C43 1.239(4) . ?
C43 H43 0.9300 . ?
N5 C46 1.327(4) . ?
N5 C48 1.446(4) . ?
N5 C47 1.446(4) . ?
O8 C46 1.225(4) . ?
N6 C49 1.356(7) . ?
N6 C51 1.432(8) . ?
N6 C50 1.439(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O11 C52 1.502(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 O9 1.223(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
N7 C57 0.747(12) . ?
N7 C55 1.684(10) . ?
N7 O10 1.696(19) . ?
N7 C53 1.760(8) . ?
C53 N8 1.275(10) . ?
C53 C57 1.857(14) . ?
C54 O10 1.049(15) . ?
C54 N8 1.629(14) . ?
C55 N8 1.616(12) . ?
C55 C57 1.803(15) . ?
O10 C57 1.367(19) . ?

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
O4 Zn1 O1 95.49(7) 2_656 2_546 ?
O4 Zn1 N2 122.21(7) 2_656 . ?
O1 Zn1 N2 141.95(7) 2_546 . ?
O4 Zn1 N3 98.95(7) 2_656 . ?
O1 Zn1 N3 105.48(7) 2_546 . ?
N2 Zn1 N3 75.78(6) . . ?
O4 Zn1 N1 99.22(7) 2_656 . ?
O1 Zn1 N1 95.43(7) 2_546 . ?
N2 Zn1 N1 75.12(6) . . ?
N3 Zn1 N1 150.71(6) . . ?
C1 O1 Zn1 116.32(14) . 2_556 ?
C13 N2 C17 120.27(17) . . ?
C13 N2 Zn1 120.19(13) . . ?
C17 N2 Zn1 119.03(13) . . ?
C22 N3 C18 119.60(18) . . ?
C22 N3 Zn1 124.51(14) . . ?
C18 N3 Zn1 115.54(13) . . ?
C9 N1 C12 119.88(18) . . ?
C9 N1 Zn1 123.99(14) . . ?
C12 N1 Zn1 115.88(13) . . ?
N3 C18 C19 121.40(18) . . ?
N3 C18 C17 114.82(17) . . ?
C19 C18 C17 123.77(18) . . ?
C29 O4 Zn1 117.80(14) . 2_646 ?
N1 C12 C11 121.12(19) . . ?
N1 C12 C13 114.60(17) . . ?
C11 C12 C13 124.23(18) . . ?
C17 C16 C15 119.22(18) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N2 C17 C16 121.59(18) . . ?
N2 C17 C18 114.11(17) . . ?
C16 C17 C18 124.31(17) . . ?
C35 C30 C31 117.55(19) . . ?
C35 C30 C15 121.23(19) . . ?
C31 C30 C15 121.17(19) . . ?
N2 C13 C14 121.78(18) . . ?
N2 C13 C12 113.97(17) . . ?
C14 C13 C12 124.19(18) . . ?
C13 C14 C15 119.31(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 117.78(17) . . ?
C14 C15 C30 121.18(18) . . ?
C16 C15 C30 121.03(18) . . ?
N3 C22 C21 123.22(19) . . ?
N3 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C19 C20 C21 120.54(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C18 C19 C20 118.56(19) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N1 C9 C8 122.82(19) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
O2 C1 O1 125.5(2) . . ?
O2 C1 C2 119.3(2) . . ?
O1 C1 C2 115.18(18) . . ?
C11 C10 C8 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C20 C21 C22 116.67(18) . . ?
C20 C21 C23 122.87(19) . . ?
C22 C21 C23 120.42(19) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C9 C8 C10 116.93(19) . . ?
C9 C8 C5 120.0(2) . . ?
C10 C8 C5 122.9(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C7 C2 C3 119.39(19) . . ?
C7 C2 C1 120.25(19) . . ?
C3 C2 C1 120.36(19) . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 C29 119.7(2) . . ?
C25 C26 C29 121.0(2) . . ?
C28 C23 C24 118.41(19) . . ?
C28 C23 C21 120.37(19) . . ?
C24 C23 C21 121.16(19) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C29 O4 125.4(2) . . ?
O3 C29 C26 119.9(2) . . ?
O4 C29 C26 114.8(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C7 C6 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C8 120.2(2) . . ?
C6 C5 C8 120.6(2) . . ?
C30 C35 C34 121.1(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C41 C36 C37 118.4(2) . . ?
C41 C36 C33 121.5(2) . . ?
C37 C36 C33 119.9(2) . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 C36 121.3(2) . . ?
C34 C33 C36 120.8(2) . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C43 N4 C45 121.2(3) . . ?
C43 N4 C44 120.6(3) . . ?
C45 N4 C44 118.1(3) . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 C42 121.5(3) . . ?
C40 C39 C42 118.9(3) . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 O6 H6A 109.5 . . ?
O5 C42 O6 123.9(3) . . ?
O5 C42 C39 123.9(3) . . ?
O6 C42 C39 112.2(2) . . ?
O7 C43 N4 125.2(3) . . ?
O7 C43 H43 117.4 . . ?
N4 C43 H43 117.4 . . ?
C46 N5 C48 121.1(3) . . ?
C46 N5 C47 121.1(3) . . ?
C48 N5 C47 117.7(3) . . ?
C49 N6 C51 118.2(6) . . ?
C49 N6 C50 123.2(5) . . ?
C51 N6 C50 118.6(5) . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C46 N5 126.2(3) . . ?
O8 C46 H46 116.9 . . ?
N5 C46 H46 116.9 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C49 N6 116.7(8) . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 N7 C55 86.7(10) . . ?
C57 N7 O10 51.8(12) . . ?
C55 N7 O10 92.2(7) . . ?
C57 N7 C53 85.5(11) . . ?
C55 N7 C53 97.9(5) . . ?
O10 N7 C53 135.5(8) . . ?
N7 C53 C57 23.6(4) . . ?
O10 C54 N8 96.4(14) . . ?
N7 C55 C57 24.4(4) . . ?
C53 N8 C55 127.5(8) . . ?
C53 N8 C54 119.0(8) . . ?
C55 N8 C54 113.1(8) . . ?
C57 O10 N7 25.4(6) . . ?
N7 C57 O10 102.8(15) . . ?
N7 C57 C55 68.8(10) . . ?
O10 C57 C55 99.5(11) . . ?
N7 C57 C53 70.9(10) . . ?
O10 C57 C53 165.5(12) . . ?
C55 C57 C53 90.4(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O7 0.82 1.86 2.636(3) 156.6 .

_refine_diff_density_max         1.535
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_C_flex2
_database_code_depnum_ccdc_archive 'CCDC 2062087'
loop_
_audit_author_name
_audit_author_address
'William Gee'
;Griffith University
Australia
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C42 H25 N3 O6 Zn), 2(C3 H7 N O), 6(C2 H6 O S), 2(C2 O S), 2(O)'
_chemical_formula_sum            'C106 H100 N8 O25 S8 Zn2'
_chemical_formula_weight         2273.15

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.823(4)
_cell_length_b                   16.228(5)
_cell_length_c                   22.530(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.133(4)
_cell_angle_gamma                90
_cell_volume                     5498(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1992
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      21.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25904
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         20.729
_diffrn_reflns_theta_full        20.729
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5654
_reflns_number_gt                3635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1665P)²+64.0897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5654
_refine_ls_number_parameters     629
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.3224
_refine_ls_wR_factor_gt          0.2802
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30075(9) 0.50002(8) 0.35767(6) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.6634(6) 0.0719(5) 0.1991(3) 0.034(2) Uani 1 1 d . . . . .
O4 O -0.2126(6) 0.9327(5) 0.2047(4) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.6066(6) 0.1641(5) 0.1246(4) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.2082(7) 0.5825(6) 0.3813(4) 0.031(3) Uani 1 1 d . . . . .
N1 N 0.4137(6) 0.4166(5) 0.3840(4) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.5221(9) 0.3283(8) 0.3638(6) 0.036(3) Uani 1 1 d . . . . .
C14 C 0.4127(8) 0.4227(7) 0.5464(5) 0.026(3) Uani 1 1 d . . . . .
H14 H 0.4565 0.3852 0.5670 0.032 Uiso 1 1 calc R U . . .
O3 O -0.2000(6) 0.8580(6) 0.1250(4) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.4483(8) 0.4005(6) 0.4451(5) 0.022(3) Uani 1 1 d . . . . .
C6 C 0.5410(8) 0.3144(7) 0.2571(5) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.5153 0.3661 0.2466 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3613(8) 0.4605(7) 0.5785(5) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.3825(9) 0.3383(8) 0.7235(5) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.3869 0.2832 0.7355 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6018(8) 0.1913(8) 0.2270(5) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.3703(9) 0.4790(8) 0.7462(6) 0.043(4) Uani 1 1 d . . . . .
H34 H 0.3692 0.5203 0.7745 0.052 Uiso 1 1 calc R U . . .
O6 O 0.4452(7) 0.3918(6) 1.0611(4) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.4427 0.3817 1.0962 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3895(9) 0.3786(8) 0.8319(5) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.5576(8) 0.3143(7) 0.4274(5) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.6069 0.2801 0.4423 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5548(9) 0.2834(7) 0.3165(5) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.0920(9) 0.6840(8) 0.3594(6) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.3681(8) 0.4389(7) 0.6432(5) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.3994(8) 0.4403(7) 0.4837(5) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.5908(8) 0.2063(7) 0.3309(5) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.5992 0.1848 0.3706 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1479(9) 0.6294(8) 0.3421(6) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.1425 0.6257 0.2999 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3781(8) 0.3579(8) 0.6635(6) 0.035(3) Uani 1 1 d . . . . .
H31 H 0.3819 0.3163 0.6360 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3354(6) 0.4931(6) 0.4531(4) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.6240(8) 0.1396(8) 0.1795(6) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.2171(8) 0.5881(7) 0.4426(5) 0.029(3) Uani 1 1 d . . . . .
C7 C 0.5653(9) 0.2686(8) 0.2134(5) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.5568 0.2905 0.1738 0.042 Uiso 1 1 calc R U . . .
C23 C 0.0246(9) 0.7341(8) 0.3130(6) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.5212(8) 0.3499(7) 0.4682(5) 0.029(3) Uani 1 1 d . U . . .
H10 H 0.5449 0.3404 0.5109 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3806(9) 0.3983(7) 0.7667(5) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.2849(8) 0.5324(7) 0.4823(5) 0.027(3) Uani 1 1 d . . . . .
O5 O 0.3684(8) 0.2751(7) 1.0381(4) 0.065(3) Uani 1 1 d . . . . .
C29 C -0.1781(9) 0.8762(9) 0.1823(6) 0.041(4) Uani 1 1 d . . . . .
C24 C 0.0025(10) 0.8107(9) 0.3277(6) 0.049(4) Uani 1 1 d . . . . .
H24 H 0.0325 0.8328 0.3667 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6151(8) 0.1598(8) 0.2869(5) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.6401 0.1078 0.2973 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1651(10) 0.6401(9) 0.4646(6) 0.050(4) Uani 1 1 d . . . . .
H19 H 0.1721 0.6429 0.5071 0.060 Uiso 1 1 calc R U . . .
C26 C -0.1065(9) 0.8257(8) 0.2264(5) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.4043(10) 0.3445(8) 0.9561(6) 0.042(4) Uani 1 1 d . . . . .
C37 C 0.3445(9) 0.3123(8) 0.8478(6) 0.035(3) Uani 1 1 d . . . . .
H37 H 0.3096 0.2782 0.8165 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4516(10) 0.4084(9) 0.9416(6) 0.051(4) Uani 1 1 d . . . . .
H40 H 0.4894 0.4399 0.9734 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4507(8) 0.3814(7) 0.3448(5) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.4272 0.3932 0.3024 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4431(10) 0.4259(9) 0.8800(6) 0.048(4) Uani 1 1 d . . . . .
H41 H 0.4739 0.4704 0.8707 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2967(8) 0.5175(7) 0.5459(6) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.2620 0.5451 0.5661 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0183(10) 0.7051(9) 0.2532(7) 0.056(4) Uani 1 1 d . . . . .
H28 H -0.0028 0.6537 0.2415 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1035(10) 0.6874(9) 0.4234(6) 0.052(4) Uani 1 1 d . . . . .
H20 H 0.0681 0.7228 0.4380 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3613(9) 0.5011(8) 0.6845(6) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.3513 0.5556 0.6714 0.048 Uiso 1 1 calc R U . . .
C42 C 0.4035(11) 0.3323(10) 1.0216(6) 0.053(4) Uani 1 1 d . . . . .
C38 C 0.3513(9) 0.2968(8) 0.9097(5) 0.036(3) Uani 1 1 d . . . . .
H38 H 0.3194 0.2536 0.9195 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0634(11) 0.8563(9) 0.2863(6) 0.057(4) Uani 1 1 d . . . . .
H25 H -0.0791 0.9075 0.2981 0.068 Uiso 1 1 calc R U . . .
S2 S 0.7547(8) 0.1308(6) 0.5429(5) 0.198(5) Uani 1 1 d . . . . .
O8 O 0.7218(12) 0.1588(12) 0.4765(7) 0.149(7) Uani 1 1 d . . . . .
C46 C 0.753(3) 0.026(2) 0.556(2) 0.28(3) Uani 1 1 d . . . . .
H46A H 0.7964 -0.0015 0.5419 0.416 Uiso 1 1 calc R U . . .
H46B H 0.6947 0.0041 0.5346 0.416 Uiso 1 1 calc R U . . .
H46C H 0.7655 0.0158 0.6004 0.416 Uiso 1 1 calc R U . . .
C45 C 0.693(2) 0.163(2) 0.5882(17) 0.23(2) Uani 1 1 d . . . . .
H45A H 0.6866 0.2218 0.5856 0.338 Uiso 1 1 calc R U . . .
H45B H 0.7218 0.1473 0.6308 0.338 Uiso 1 1 calc R U . . .
H45C H 0.6351 0.1378 0.5739 0.338 Uiso 1 1 calc R U . . .
C27 C -0.0820(10) 0.7497(9) 0.2112(7) 0.054(4) Uani 1 1 d . . . . .
H27 H -0.1095 0.7283 0.1716 0.065 Uiso 1 1 calc R U . . .
S1 S 0.2766(4) 0.4041(4) 1.1172(2) 0.0901(17) Uani 1 1 d . . . . .
S3 S 0.9208(5) 0.7244(6) 0.5276(3) 0.144(3) Uani 1 1 d . . . . .
O7 O 0.3777(8) 0.4076(8) 1.1533(4) 0.081(4) Uani 1 1 d . . . . .
C44 C 0.2282(16) 0.4876(12) 1.1419(9) 0.108(7) Uani 1 1 d . . . . .
H44A H 0.2536 0.4938 1.1863 0.162 Uiso 1 1 calc R U . . .
H44B H 0.1653 0.4787 1.1316 0.162 Uiso 1 1 calc R U . . .
H44C H 0.2388 0.5366 1.1214 0.162 Uiso 1 1 calc R U . . .
O9 O 0.9528(12) 0.7610(14) 0.4778(8) 0.165(8) Uani 1 1 d . . . . .
C43 C 0.2364(15) 0.3330(12) 1.1553(9) 0.099(7) Uani 1 1 d . . . . .
H43A H 0.2676 0.2821 1.1565 0.148 Uiso 1 1 calc R U . . .
H43B H 0.1742 0.3248 1.1340 0.148 Uiso 1 1 calc R U . . .
H43C H 0.2442 0.3516 1.1971 0.148 Uiso 1 1 calc R U . . .
C48 C 0.826(2) 0.6729(17) 0.4906(9) 0.170(15) Uani 1 1 d . . . . .
H48A H 0.8080 0.6858 0.4469 0.255 Uiso 1 1 calc R U . . .
H48B H 0.7802 0.6890 0.5078 0.255 Uiso 1 1 calc R U . . .
H48C H 0.8365 0.6147 0.4962 0.255 Uiso 1 1 calc R U . . .
C47 C 0.858(3) 0.809(3) 0.5440(19) 0.30(3) Uani 1 1 d . . . . .
H47A H 0.8078 0.8201 0.5078 0.453 Uiso 1 1 calc R U . . .
H47B H 0.8948 0.8567 0.5547 0.453 Uiso 1 1 calc R U . . .
H47C H 0.8368 0.7943 0.5783 0.453 Uiso 1 1 calc R U . . .
S4 S 0.8058(12) 0.3038(13) 0.3501(8) 0.308(8) Uiso 1 1 d . . . . .
O11 O 0.8280(9) 0.3776(9) 0.3890(6) 0.096(4) Uiso 1 1 d . . . . .
C52 C 0.8178(14) 0.3085(14) 0.2729(10) 0.102(7) Uiso 1 1 d D . . . .
O14 O 1.0150(19) 0.0424(18) 0.3702(13) 0.235(11) Uiso 1 1 d . . . . .
O13 O 0.018(3) 0.936(2) 0.4716(18) 0.155(13) Uiso 0.5 1 d . . P A -1
C53 C 0.866(3) 0.196(3) 0.353(2) 0.25(2) Uiso 1 1 d D . . . .
C49 C 0.8651(13) 0.5778(13) 0.3433(9) 0.097(6) Uiso 1 1 d D . . . .
H49A H 0.8115 0.6071 0.3219 0.146 Uiso 1 1 calc R U . . .
H49B H 0.9106 0.6165 0.3642 0.146 Uiso 1 1 calc R U . . .
H49C H 0.8539 0.5412 0.3735 0.146 Uiso 1 1 calc R U . . .
C50 C 0.9697(18) 0.4836(17) 0.3252(13) 0.154(11) Uiso 1 1 d D . . . .
H50A H 0.9839 0.4814 0.3698 0.230 Uiso 1 1 calc R U . . .
H50B H 1.0186 0.5074 0.3145 0.230 Uiso 1 1 calc R U . . .
H50C H 0.9588 0.4289 0.3084 0.230 Uiso 1 1 calc R U . . .
O10 O 0.8722(19) 0.5056(18) 0.2028(14) 0.226(11) Uiso 1 1 d D . . . .
N4 N 0.8933(17) 0.5321(15) 0.3001(12) 0.161(9) Uiso 1 1 d D . . . .
C51 C 0.845(3) 0.545(3) 0.242(2) 0.208(16) Uiso 1 1 d . . . . .
H51 H 0.7951 0.5793 0.2303 0.249 Uiso 1 1 calc R U . . .


_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 1.942(7) 2_655 ?
Zn1 O4 1.973(8) 2_545 ?
Zn1 N2 2.051(9) . ?
Zn1 N3 2.170(10) . ?
Zn1 N1 2.173(9) . ?
O1 C1 1.273(14) . ?
O1 Zn1 1.942(7) 2_645 ?
O4 C29 1.252(16) . ?
O4 Zn1 1.973(8) 2 ?
O2 C1 1.246(14) . ?
N3 C22 1.320(15) . ?
N3 C18 1.347(14) . ?
N1 C12 1.331(15) . ?
N1 C11 1.339(14) . ?
C8 C12 1.379(17) . ?
C8 C9 1.385(16) . ?
C8 C5 1.509(17) . ?
C14 C15 1.388(16) . ?
C14 C13 1.391(16) . ?
C14 H14 0.9300 . ?
O3 C29 1.261(15) . ?
C11 C10 1.379(16) . ?
C11 C13 1.480(16) . ?
C6 C7 1.381(16) . ?
C6 C5 1.381(16) . ?
C6 H6 0.9300 . ?
C15 C16 1.404(17) . ?
C15 C30 1.471(16) . ?
C32 C31 1.370(16) . ?
C32 C33 1.384(17) . ?
C32 H32 0.9300 . ?
C2 C7 1.375(17) . ?
C2 C3 1.395(17) . ?
C2 C1 1.486(17) . ?
C34 C33 1.381(17) . ?
C34 C35 1.398(17) . ?
C34 H34 0.9300 . ?
O6 C42 1.340(18) . ?
O6 H6A 0.8200 . ?
C36 C41 1.381(18) . ?
C36 C37 1.398(17) . ?
C36 C33 1.467(16) . ?
C9 C10 1.357(16) . ?
C9 H9 0.9300 . ?
C5 C4 1.372(16) . ?
C21 C22 1.390(18) . ?
C21 C20 1.398(18) . ?
C21 C23 1.482(18) . ?
C30 C31 1.385(17) . ?
C30 C35 1.399(17) . ?
C13 N2 1.343(15) . ?
C4 C3 1.392(16) . ?
C4 H4 0.9300 . ?
C22 H22 0.9300 . ?
C31 H31 0.9300 . ?
N2 C17 1.343(15) . ?
C18 C19 1.374(17) . ?
C18 C17 1.473(17) . ?
C7 H7 0.9300 . ?
C23 C24 1.360(18) . ?
C23 C28 1.389(18) . ?
C10 H10 0.9300 . ?
C17 C16 1.407(16) . ?
O5 C42 1.199(17) . ?
C29 C26 1.498(18) . ?
C24 C25 1.379(19) . ?
C24 H24 0.9300 . ?
C3 H3 0.9300 . ?
C19 C20 1.355(18) . ?
C19 H19 0.9300 . ?
C26 C27 1.367(18) . ?
C26 C25 1.399(18) . ?
C39 C38 1.360(18) . ?
C39 C40 1.376(19) . ?
C39 C42 1.494(18) . ?
C37 C38 1.388(16) . ?
C37 H37 0.9300 . ?
C40 C41 1.382(18) . ?
C40 H40 0.9300 . ?
C12 H12 0.9300 . ?
C41 H41 0.9300 . ?
C16 H16 0.9300 . ?
C28 C27 1.357(19) . ?
C28 H28 0.9300 . ?
C20 H20 0.9300 . ?
C35 H35 0.9300 . ?
C38 H38 0.9300 . ?
C25 H25 0.9300 . ?
S2 O8 1.494(16) . ?
S2 C45 1.70(3) . ?
S2 C46 1.74(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C27 H27 0.9300 . ?
S1 O7 1.554(12) . ?
S1 C43 1.676(19) . ?
S1 C44 1.73(2) . ?
S3 O9 1.489(18) . ?
S3 C48 1.69(2) . ?
S3 C47 1.80(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
S4 O11 1.46(2) . ?
S4 C52 1.81(3) . ?
S4 C53 1.98(5) . ?
C49 N4 1.404(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N4 1.406(18) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O10 C51 1.27(4) . ?
N4 C51 1.32(4) . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 98.6(4) 2_655 2_545 ?
O1 Zn1 N2 133.3(4) 2_655 . ?
O4 Zn1 N2 128.0(4) 2_545 . ?
O1 Zn1 N3 98.5(4) 2_655 . ?
O4 Zn1 N3 97.7(4) 2_545 . ?
N2 Zn1 N3 75.9(4) . . ?
O1 Zn1 N1 99.8(3) 2_655 . ?
O4 Zn1 N1 100.9(4) 2_545 . ?
N2 Zn1 N1 75.6(4) . . ?
N3 Zn1 N1 151.5(4) . . ?
C1 O1 Zn1 120.1(7) . 2_645 ?
C29 O4 Zn1 114.8(8) . 2 ?
C22 N3 C18 118.1(10) . . ?
C22 N3 Zn1 126.4(8) . . ?
C18 N3 Zn1 115.4(8) . . ?
C12 N1 C11 118.4(10) . . ?
C12 N1 Zn1 125.5(8) . . ?
C11 N1 Zn1 116.1(7) . . ?
C12 C8 C9 116.9(11) . . ?
C12 C8 C5 120.7(11) . . ?
C9 C8 C5 122.2(12) . . ?
C15 C14 C13 120.6(11) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C11 C10 122.0(10) . . ?
N1 C11 C13 113.5(10) . . ?
C10 C11 C13 124.5(10) . . ?
C7 C6 C5 120.0(12) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C14 C15 C16 118.0(10) . . ?
C14 C15 C30 122.5(11) . . ?
C16 C15 C30 119.4(11) . . ?
C31 C32 C33 121.7(12) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C7 C2 C3 118.5(11) . . ?
C7 C2 C1 122.1(11) . . ?
C3 C2 C1 119.4(12) . . ?
C33 C34 C35 122.8(12) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C42 O6 H6A 109.5 . . ?
C41 C36 C37 117.7(11) . . ?
C41 C36 C33 120.6(12) . . ?
C37 C36 C33 121.7(12) . . ?
C10 C9 C8 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C4 C5 C6 119.3(11) . . ?
C4 C5 C8 118.8(10) . . ?
C6 C5 C8 121.5(11) . . ?
C22 C21 C20 115.1(12) . . ?
C22 C21 C23 122.3(11) . . ?
C20 C21 C23 122.6(12) . . ?
C31 C30 C35 119.3(11) . . ?
C31 C30 C15 121.2(11) . . ?
C35 C30 C15 119.4(11) . . ?
N2 C13 C14 120.2(11) . . ?
N2 C13 C11 115.2(10) . . ?
C14 C13 C11 124.5(11) . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N3 C22 C21 124.8(12) . . ?
N3 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C32 C31 C30 120.8(11) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C17 N2 C13 121.4(10) . . ?
C17 N2 Zn1 118.8(8) . . ?
C13 N2 Zn1 119.1(7) . . ?
O2 C1 O1 123.6(11) . . ?
O2 C1 C2 120.4(12) . . ?
O1 C1 C2 116.0(11) . . ?
N3 C18 C19 121.8(11) . . ?
N3 C18 C17 114.0(10) . . ?
C19 C18 C17 124.3(11) . . ?
C2 C7 C6 121.5(11) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C24 C23 C28 117.5(12) . . ?
C24 C23 C21 120.8(12) . . ?
C28 C23 C21 121.7(12) . . ?
C9 C10 C11 118.7(10) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C34 C33 C32 117.2(11) . . ?
C34 C33 C36 120.4(11) . . ?
C32 C33 C36 122.3(11) . . ?
N2 C17 C16 120.4(11) . . ?
N2 C17 C18 115.2(10) . . ?
C16 C17 C18 124.3(11) . . ?
O4 C29 O3 124.6(13) . . ?
O4 C29 C26 117.9(11) . . ?
O3 C29 C26 117.5(13) . . ?
C23 C24 C25 121.6(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C4 C3 C2 119.9(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C20 C19 C18 119.1(12) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C27 C26 C25 118.1(13) . . ?
C27 C26 C29 122.8(12) . . ?
C25 C26 C29 119.1(13) . . ?
C38 C39 C40 119.8(12) . . ?
C38 C39 C42 119.4(13) . . ?
C40 C39 C42 120.5(13) . . ?
C38 C37 C36 120.7(12) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C40 C41 120.2(13) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
N1 C12 C8 123.3(11) . . ?
N1 C12 H12 118.3 . . ?
C8 C12 H12 118.3 . . ?
C36 C41 C40 121.1(13) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C15 C16 C17 119.3(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C27 C28 C23 121.9(13) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C19 C20 C21 121.2(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C34 C35 C30 118.0(12) . . ?
C34 C35 H35 121.0 . . ?
C30 C35 H35 121.0 . . ?
O5 C42 O6 122.2(12) . . ?
O5 C42 C39 123.8(14) . . ?
O6 C42 C39 114.0(14) . . ?
C39 C38 C37 120.4(12) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C24 C25 C26 120.1(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
O8 S2 C45 115.0(17) . . ?
O8 S2 C46 117(2) . . ?
C45 S2 C46 99(2) . . ?
S2 C46 H46A 109.5 . . ?
S2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S2 C45 H45A 109.5 . . ?
S2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C27 C26 120.9(14) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O7 S1 C43 104.5(9) . . ?
O7 S1 C44 106.8(9) . . ?
C43 S1 C44 95.6(10) . . ?
O9 S3 C48 106.4(11) . . ?
O9 S3 C47 101.1(14) . . ?
C48 S3 C47 91(2) . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S1 C43 H43A 109.5 . . ?
S1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S3 C48 H48A 109.5 . . ?
S3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S3 C47 H47A 109.5 . . ?
S3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 S4 C52 117.8(15) . . ?
O11 S4 C53 133.0(19) . . ?
C52 S4 C53 82.6(17) . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N4 C49 113(3) . . ?
C51 N4 C50 131(3) . . ?
C49 N4 C50 116(2) . . ?
O10 C51 N4 113(4) . . ?
O10 C51 H51 123.6 . . ?
N4 C51 H51 123.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O7 0.82 1.93 2.626(15) 142.7 .

_refine_diff_density_max         2.359
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_C_flex3
_database_code_depnum_ccdc_archive 'CCDC 2062088'
loop_
_audit_author_name
_audit_author_address
'William Gee'
;Griffith University
Australia
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H24 N3 O6 Zn, 2(C3 N O), 3.8(O0.20)'
_chemical_formula_sum            'C48 H24 N5 O11 Zn'
_chemical_formula_weight         912.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.733(5)
_cell_length_b                   11.753(3)
_cell_length_c                   22.790(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.427(4)
_cell_angle_gamma                90
_cell_volume                     4720(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38697
_cell_measurement_theta_min      2.666
_cell_measurement_theta_max      23.308

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38697
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.666
_diffrn_reflns_theta_max         23.308
_diffrn_reflns_theta_full        23.308
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6786
_reflns_number_gt                5246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1900P)²+29.2336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6786
_refine_ls_number_parameters     539
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.3220
_refine_ls_wR_factor_gt          0.3004
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51179(4) 0.21665(7) 0.37009(4) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.6197(3) 0.3022(5) 0.3890(3) 0.0332(15) Uani 1 1 d . . . . .
N2 N 0.5332(3) 0.2140(5) 0.4616(3) 0.0280(14) Uani 1 1 d . . . . .
O2 O 0.0601(3) -0.1773(5) 0.1744(2) 0.0396(13) Uani 1 1 d . . . . .
O3 O 0.8815(3) 0.5187(5) 0.1227(3) 0.0442(14) Uani 1 1 d . . . . .
O4 O 0.9546(3) 0.6168(5) 0.1903(2) 0.0376(13) Uani 1 1 d . . . . .
N1 N 0.4160(3) 0.1242(5) 0.3998(3) 0.0286(14) Uani 1 1 d . . . . .
O1 O -0.0180(3) -0.1440(6) 0.2419(3) 0.0528(17) Uani 1 1 d . . . . .
C12 C 0.4175(4) 0.1108(6) 0.4594(3) 0.0278(16) Uani 1 1 d . . . . .
C17 C 0.5961(4) 0.2626(6) 0.4882(3) 0.0320(17) Uani 1 1 d . . . . .
C15 C 0.5625(4) 0.2105(6) 0.5840(3) 0.0303(17) Uani 1 1 d . . . . .
C18 C 0.6455(5) 0.3124(7) 0.4463(4) 0.0372(19) Uani 1 1 d . . . . .
C10 C 0.3001(4) 0.0102(7) 0.4461(3) 0.0350(18) Uani 1 1 d . . . . .
H10 H 0.2612 -0.0281 0.4619 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7777(5) 0.4291(8) 0.3141(4) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.6126(4) 0.2640(7) 0.5488(3) 0.0349(18) Uani 1 1 d . . . . .
H16 H 0.6563 0.2998 0.5663 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5762(4) 0.2108(7) 0.6487(3) 0.0337(18) Uani 1 1 d . . . . .
C14 C 0.4977(4) 0.1583(6) 0.5552(3) 0.0301(17) Uani 1 1 d . . . . .
H14 H 0.4636 0.1215 0.5769 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1585(5) -0.0157(8) 0.3594(4) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.1493 0.0114 0.3963 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2971(4) 0.0241(7) 0.3863(3) 0.0338(18) Uani 1 1 d . . . . .
C29 C 0.8992(4) 0.5496(7) 0.1734(4) 0.0357(19) Uani 1 1 d . . . . .
C9 C 0.3569(4) 0.0834(7) 0.3645(3) 0.0351(18) Uani 1 1 d . . . . .
H9 H 0.3553 0.0947 0.3240 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4847(4) 0.1616(6) 0.4939(3) 0.0261(16) Uani 1 1 d . . . . .
C35 C 0.5408(4) 0.1323(7) 0.6815(3) 0.0379(19) Uani 1 1 d . . . . .
H35 H 0.5099 0.0773 0.6618 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8653(5) 0.5595(8) 0.2771(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.8979 0.6212 0.2835 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1842(5) -0.0981(7) 0.2501(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.1925 -0.1255 0.2131 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5963(5) 0.2142(7) 0.7733(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.1115(4) -0.0968(7) 0.2658(3) 0.0383(19) Uani 1 1 d . . . . .
C1 C 0.0451(5) -0.1426(7) 0.2250(4) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.2448(5) -0.0600(7) 0.2879(4) 0.0397(19) Uani 1 1 d . . . . .
H4 H 0.2936 -0.0624 0.2766 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6624(4) 0.3394(7) 0.3486(3) 0.0348(18) Uani 1 1 d . . . . .
H22 H 0.6434 0.3321 0.3090 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6071(5) 0.2156(8) 0.8386(4) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.3603(4) 0.0523(7) 0.4831(3) 0.0316(17) Uani 1 1 d . . . . .
H11 H 0.3625 0.0415 0.5237 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8577(4) 0.5067(7) 0.2232(4) 0.0380(19) Uani 1 1 d . . . . .
C5 C 0.2326(4) -0.0168(7) 0.3443(3) 0.0371(19) Uani 1 1 d . . . . .
C20 C 0.7588(5) 0.4014(9) 0.4210(4) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.8059 0.4348 0.4320 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6244(5) 0.2911(8) 0.6796(4) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.6496 0.3446 0.6589 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7332(4) 0.3884(8) 0.3616(4) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.7704(5) 0.3737(8) 0.2599(5) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.7393 0.3101 0.2540 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5497(5) 0.1327(8) 0.7423(4) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.5247 0.0787 0.7629 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8098(5) 0.4131(8) 0.2141(4) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.8040 0.3768 0.1776 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0989(5) -0.0538(8) 0.3208(4) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.0498 -0.0508 0.3314 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7149(5) 0.3651(9) 0.4644(4) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.7313 0.3755 0.5043 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6343(6) 0.2905(8) 0.7412(4) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.6674 0.3427 0.7610 0.059 Uiso 1 1 calc R U . . .
C38 C 0.6886(7) 0.2303(10) 0.9305(5) 0.071(3) Uani 1 1 d . . . . .
H38 H 0.7373 0.2358 0.9502 0.085 Uiso 1 1 calc R U . . .
C24 C 0.8254(5) 0.5229(9) 0.3223(4) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.8305 0.5611 0.3583 0.060 Uiso 1 1 calc R U . . .
C40 C 0.5574(8) 0.2099(18) 0.9325(5) 0.122(7) Uani 1 1 d . . . . .
H40 H 0.5152 0.2044 0.9531 0.146 Uiso 1 1 calc R U . . .
C41 C 0.5472(7) 0.2014(14) 0.8711(5) 0.092(5) Uani 1 1 d . . . . .
H41 H 0.4992 0.1860 0.8519 0.110 Uiso 1 1 calc R U . . .
C37 C 0.6782(6) 0.2268(9) 0.8703(4) 0.060(3) Uani 1 1 d . . . . .
H37 H 0.7205 0.2321 0.8497 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6256(9) 0.2255(15) 0.9627(5) 0.099(5) Uani 1 1 d . . . . .
O9 O 0.5940(7) 0.3458(12) 1.1586(4) 0.127(4) Uani 1 1 d . . . . .
N4 N 0.4077(8) 0.3875(11) 0.6087(6) 0.106(4) Uiso 1 1 d . . . . .
O8 O 0.4460(8) 0.4470(12) 0.5228(6) 0.146(5) Uiso 1 1 d . . . . .
N5 N 0.8805(10) 0.3348(14) 0.6198(7) 0.129(5) Uiso 1 1 d D . . . .
O7 O 0.7588(10) 0.4254(14) 0.6043(7) 0.182(6) Uiso 1 1 d D . . . .
C44 C 0.834(2) 0.263(3) 0.5740(14) 0.265(17) Uiso 1 1 d D . . . .
C48 C 0.4629(11) 0.4520(18) 0.5850(9) 0.130(6) Uiso 1 1 d . . . . .
C46 C 0.4088(10) 0.3794(14) 0.6730(8) 0.108(5) Uiso 1 1 d . . . . .
C45 C 0.8288(15) 0.426(3) 0.6339(12) 0.243(15) Uiso 1 1 d D . . . .
O12 O 0.2911(15) 0.407(2) 0.9132(12) 0.040(6) Uiso 0.2 1 d . . P A 2
O11 O 0.3829(5) 0.3634(7) 0.9118(4) 0.054(2) Uiso 0.8 1 d . . P B 1
C43 C 0.9541(16) 0.361(3) 0.6503(14) 0.249(15) Uiso 1 1 d D . . . .
C47 C 0.3414(16) 0.317(2) 0.5749(12) 0.179(10) Uiso 1 1 d . . . . .
O10 O 0.6446(7) 0.5657(12) 0.5887(6) 0.143(4) Uiso 1 1 d D . . . .
O5 O 0.7008(8) 0.2710(16) 1.0522(5) 0.170(7) Uani 1 1 d . . . . .
O6A O 0.622(2) 0.131(3) 1.0506(10) 0.110(11) Uani 0.3334 1 d . U P C 2
C42 C 0.6387(11) 0.240(3) 1.0269(7) 0.157(10) Uani 1 1 d . U . . .
O6B O 0.5727(8) 0.2489(16) 1.0548(5) 0.102(5) Uani 0.6666 1 d . . P C 1


_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 O4 1.952(5) 2_645 ?
Zn1 O2 1.980(5) 2 ?
Zn1 N2 2.079(6) . ?
Zn1 N3 2.162(6) . ?
Zn1 N1 2.187(6) . ?
N3 C22 1.329(10) . ?
N3 C18 1.340(10) . ?
N2 C17 1.337(10) . ?
N2 C13 1.340(9) . ?
O2 C1 1.279(9) . ?
O2 Zn1 1.980(5) 2_545 ?
O3 C29 1.218(10) . ?
O4 C29 1.286(10) . ?
O4 Zn1 1.952(5) 2_655 ?
N1 C9 1.336(10) . ?
N1 C12 1.366(9) . ?
O1 C1 1.224(10) . ?
C12 C11 1.383(11) . ?
C12 C13 1.478(10) . ?
C17 C16 1.379(11) . ?
C17 C18 1.486(11) . ?
C15 C14 1.400(11) . ?
C15 C16 1.409(11) . ?
C15 C30 1.468(11) . ?
C18 C19 1.399(12) . ?
C10 C8 1.368(11) . ?
C10 C11 1.376(11) . ?
C10 H10 0.9300 . ?
C23 C28 1.390(13) . ?
C23 C24 1.390(13) . ?
C23 C21 1.488(11) . ?
C16 H16 0.9300 . ?
C30 C35 1.382(11) . ?
C30 C31 1.407(12) . ?
C14 C13 1.391(10) . ?
C14 H14 0.9300 . ?
C6 C7 1.373(12) . ?
C6 C5 1.396(11) . ?
C6 H6 0.9300 . ?
C8 C9 1.406(11) . ?
C8 C5 1.486(11) . ?
C29 C26 1.506(11) . ?
C9 H9 0.9300 . ?
C35 C34 1.379(12) . ?
C35 H35 0.9300 . ?
C25 C26 1.369(12) . ?
C25 C24 1.381(12) . ?
C25 H25 0.9300 . ?
C3 C2 1.376(11) . ?
C3 C4 1.375(11) . ?
C3 H3 0.9300 . ?
C33 C32 1.381(12) . ?
C33 C34 1.402(12) . ?
C33 C36 1.479(12) . ?
C2 C7 1.391(11) . ?
C2 C1 1.516(11) . ?
C4 C5 1.421(11) . ?
C4 H4 0.9300 . ?
C22 C21 1.383(11) . ?
C22 H22 0.9300 . ?
C36 C41 1.372(15) . ?
C36 C37 1.387(14) . ?
C11 H11 0.9300 . ?
C26 C27 1.391(13) . ?
C20 C21 1.388(13) . ?
C20 C19 1.392(12) . ?
C20 H20 0.9300 . ?
C31 C32 1.395(12) . ?
C31 H31 0.9300 . ?
C28 C27 1.397(12) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C32 H32 0.9300 . ?
C38 C37 1.365(15) . ?
C38 C39 1.403(19) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C40 C39 1.336(19) . ?
C40 C41 1.394(16) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C37 H37 0.9300 . ?
C39 C42 1.46(2) . ?
N4 C48 1.39(2) . ?
N4 C46 1.47(2) . ?
N4 C47 1.57(3) . ?
O8 C48 1.42(2) . ?
N5 C43 1.443(18) . ?
N5 C45 1.47(4) . ?
N5 C44 1.515(19) . ?
O7 C45 1.345(18) . ?
O5 C42 1.242(19) . ?
O6A C42 1.43(4) . ?
C42 O6B 1.40(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
O4 Zn1 O2 104.3(2) 2_645 2 ?
O4 Zn1 N2 131.5(2) 2_645 . ?
O2 Zn1 N2 123.9(2) 2 . ?
O4 Zn1 N3 95.0(2) 2_645 . ?
O2 Zn1 N3 108.3(2) 2 . ?
N2 Zn1 N3 75.5(2) . . ?
O4 Zn1 N1 103.2(2) 2_645 . ?
O2 Zn1 N1 89.6(2) 2 . ?
N2 Zn1 N1 75.1(2) . . ?
N3 Zn1 N1 150.5(2) . . ?
C22 N3 C18 119.2(7) . . ?
C22 N3 Zn1 125.1(5) . . ?
C18 N3 Zn1 115.6(5) . . ?
C17 N2 C13 120.1(6) . . ?
C17 N2 Zn1 119.9(5) . . ?
C13 N2 Zn1 120.1(5) . . ?
C1 O2 Zn1 118.3(5) . 2_545 ?
C29 O4 Zn1 116.2(5) . 2_655 ?
C9 N1 C12 119.0(6) . . ?
C9 N1 Zn1 125.2(5) . . ?
C12 N1 Zn1 115.8(5) . . ?
N1 C12 C11 120.7(7) . . ?
N1 C12 C13 114.0(6) . . ?
C11 C12 C13 125.3(7) . . ?
N2 C17 C16 122.1(7) . . ?
N2 C17 C18 113.5(7) . . ?
C16 C17 C18 124.4(7) . . ?
C14 C15 C16 117.8(7) . . ?
C14 C15 C30 120.5(7) . . ?
C16 C15 C30 121.7(7) . . ?
N3 C18 C19 121.3(7) . . ?
N3 C18 C17 115.5(7) . . ?
C19 C18 C17 123.1(7) . . ?
C8 C10 C11 120.6(7) . . ?
C8 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C28 C23 C24 119.0(8) . . ?
C28 C23 C21 119.5(8) . . ?
C24 C23 C21 121.5(8) . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C35 C30 C31 117.7(7) . . ?
C35 C30 C15 120.5(7) . . ?
C31 C30 C15 121.8(7) . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C7 C6 C5 121.1(8) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C10 C8 C9 117.6(7) . . ?
C10 C8 C5 123.0(7) . . ?
C9 C8 C5 119.4(7) . . ?
O3 C29 O4 125.0(7) . . ?
O3 C29 C26 121.3(8) . . ?
O4 C29 C26 113.7(7) . . ?
N1 C9 C8 122.5(7) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N2 C13 C14 121.3(6) . . ?
N2 C13 C12 115.0(6) . . ?
C14 C13 C12 123.7(6) . . ?
C34 C35 C30 122.3(8) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
C26 C25 C24 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C32 C33 C34 118.2(8) . . ?
C32 C33 C36 120.6(8) . . ?
C34 C33 C36 121.1(8) . . ?
C3 C2 C7 119.2(7) . . ?
C3 C2 C1 121.5(7) . . ?
C7 C2 C1 119.3(7) . . ?
O1 C1 O2 124.8(8) . . ?
O1 C1 C2 119.1(7) . . ?
O2 C1 C2 116.1(7) . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C22 C21 124.1(8) . . ?
N3 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
C41 C36 C37 116.3(9) . . ?
C41 C36 C33 121.4(9) . . ?
C37 C36 C33 122.3(9) . . ?
C10 C11 C12 119.5(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C25 C26 C27 119.2(8) . . ?
C25 C26 C29 121.2(8) . . ?
C27 C26 C29 119.6(8) . . ?
C6 C5 C4 118.0(7) . . ?
C6 C5 C8 121.0(7) . . ?
C4 C5 C8 120.9(7) . . ?
C21 C20 C19 120.7(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C22 C21 C20 116.5(7) . . ?
C22 C21 C23 121.3(8) . . ?
C20 C21 C23 122.1(8) . . ?
C23 C28 C27 120.3(9) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C35 C34 C33 120.2(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C6 C7 C2 120.5(8) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C20 C19 C18 118.0(8) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C33 C32 C31 121.4(8) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C37 C38 C39 119.9(11) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C39 C40 C41 122.4(13) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C40 120.8(11) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C38 C37 C36 122.7(11) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C40 C39 C38 117.5(12) . . ?
C40 C39 C42 124.3(15) . . ?
C38 C39 C42 118.1(13) . . ?
C48 N4 C46 119.4(15) . . ?
C48 N4 C47 128.1(17) . . ?
C46 N4 C47 112.5(15) . . ?
C43 N5 C45 107(2) . . ?
C43 N5 C44 148(3) . . ?
C45 N5 C44 105(2) . . ?
N4 C48 O8 106.6(16) . . ?
O7 C45 N5 117(3) . . ?
O5 C42 O6B 120.7(18) . . ?
O5 C42 O6A 107(2) . . ?
O5 C42 C39 122.1(16) . . ?
O6B C42 C39 114.6(15) . . ?
O6A C42 C39 105(2) . . ?

_refine_diff_density_max         1.699
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.156

