# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_AHU-TW2
_database_code_depnum_ccdc_archive 'CCDC 1526044'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Co N6 O5'
_chemical_formula_weight         619.49

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   18.099(4)
_cell_length_b                   56.282(11)
_cell_length_c                   13.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13686(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.89

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             5104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
'The Rint before and after absorption are 0.044 and 0.0377, respectively'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24881
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         27.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6908
_reflns_number_gt                6501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.957

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1777P)²+9.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.210(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     394
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C38 C 0.3644(9) 0.1227(4) 0.3368(17) 0.160(5) Uani 1 1 d D U . . .
H38 H 0.363000 0.135376 0.292288 0.192 Uiso 1 1 calc R U . . .
C40 C 0.4366(11) 0.0939(3) 0.4297(14) 0.146(4) Uani 1 1 d D U . . .
H40 H 0.481484 0.086468 0.442689 0.175 Uiso 1 1 calc R U . . .
C39 C 0.4293(9) 0.1114(3) 0.3591(12) 0.135(4) Uani 1 1 d D U . . .
Co1 Co 0.66910(4) 0.01145(2) -0.07146(12) 0.0402(3) Uani 1 1 d . U . . .
O1 O 0.6908(6) 0.04402(18) 0.0481(8) 0.117(3) Uani 1 1 d D . . . .
N4 N 0.9810(4) 0.02791(15) 0.0042(7) 0.0797(19) Uani 1 1 d . . . . .
N5 N 1.0504(4) 0.02830(16) 0.1474(7) 0.085(2) Uani 1 1 d . . . . .
O2 O 0.5798(4) 0.02996(14) 0.0213(6) 0.0896(16) Uani 1 1 d D U . . .
C21 C 0.9948(6) 0.0315(2) 0.2113(10) 0.104(4) Uani 1 1 d . . . . .
H21 H 0.946242 0.035157 0.194567 0.125 Uiso 1 1 calc DR U . . .
N3 N 0.9021(4) 0.02501(14) -0.1314(6) 0.0771(18) Uani 1 1 d . . . . .
N6 N 1.0971(5) 0.02295(18) 0.2968(8) 0.090(2) Uani 1 1 d . . . . .
N2 N 0.7842(5) 0.01825(17) -0.1310(7) 0.085(2) Uani 1 1 d . U . . .
N1 N 0.4926(8) 0.1183(2) 0.2968(12) 0.132(4) Uani 1 1 d . U . . .
C2 C 0.5122(7) 0.0669(2) 0.1276(11) 0.102(3) Uani 1 1 d . . . . .
H2 H 0.481948 0.056521 0.092283 0.122 Uiso 1 1 calc R U . . .
C25 C 0.9739(5) 0.02871(16) -0.0972(7) 0.073(2) Uani 1 1 d . . . . .
C26 C 0.8827(6) 0.0200(2) -0.2282(8) 0.091(3) Uani 1 1 d . . . . .
H26 H 0.913763 0.019682 -0.283306 0.109 Uiso 1 1 calc R U . . .
C3 C 0.5476(6) 0.18937(16) 0.2423(9) 0.084(2) Uani 1 1 d . . . . .
C4 C 0.5870(6) 0.0642(2) 0.1234(9) 0.088(2) Uani 1 1 d . U . . .
C19 C 0.6233(6) 0.04447(17) 0.0621(8) 0.0799(17) Uani 1 1 d . U . . .
C27 C 1.1019(8) 0.0360(2) -0.1175(12) 0.103(3) Uani 1 1 d . . . . .
H27 H 1.142274 0.038968 -0.158569 0.123 Uiso 1 1 calc R U . . .
C28 C 0.8099(7) 0.0158(2) -0.2265(9) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.781274 0.011725 -0.281496 0.107 Uiso 1 1 calc R U . . .
C5 C 0.5312(10) 0.14872(16) 0.1849(9) 0.133(5) Uani 1 1 d D U . . .
H5 H 0.537667 0.137365 0.135389 0.160 Uiso 1 1 calc R U . . .
C6 C 0.5461(7) 0.17179(15) 0.1629(10) 0.105(4) Uani 1 1 d D . . . .
H6 H 0.555257 0.176314 0.097526 0.126 Uiso 1 1 calc R U . . .
C29 C 1.1096(6) 0.02310(19) 0.2010(9) 0.090(3) Uani 1 1 d . . . . .
H29 H 1.155598 0.019879 0.173248 0.108 Uiso 1 1 calc R U . . .
C30 C 1.0467(5) 0.03124(17) 0.0408(9) 0.078(2) Uani 1 1 d . . . . .
C7 C 0.5073(8) 0.1414(2) 0.2761(9) 0.110(4) Uani 1 1 d D U . . .
C8 C 0.6314(9) 0.07990(19) 0.1745(12) 0.111(3) Uani 1 1 d . . . . .
H8 H 0.682572 0.078874 0.169732 0.133 Uiso 1 1 calc R U . . .
C31 C 1.0213(6) 0.0286(3) 0.3048(9) 0.102(3) Uani 1 1 d . . . . .
H31 H 0.994466 0.029976 0.363548 0.122 Uiso 1 1 calc R U . . .
C9 C 0.5235(7) 0.09948(18) 0.2389(10) 0.109(4) Uani 1 1 d D U . . .
C32 C 0.8411(4) 0.02372(16) -0.0788(8) 0.0719(19) Uani 1 1 d . . . . .
H32 H 0.839341 0.026491 -0.010615 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4810(6) 0.08472(19) 0.1837(12) 0.110(4) Uani 1 1 d D . . . .
H10 H 0.429997 0.086651 0.183759 0.133 Uiso 1 1 calc R U . . .
C33 C 1.1102(7) 0.0345(2) -0.0145(11) 0.096(3) Uani 1 1 d . . . . .
H33 H 1.156314 0.035617 0.015581 0.116 Uiso 1 1 calc R U . . .
C11 C 0.5039(8) 0.15885(19) 0.3540(10) 0.105(4) Uani 1 1 d . . . . .
H11 H 0.488190 0.154375 0.417147 0.126 Uiso 1 1 calc R U . . .
C34 C 1.0331(6) 0.0331(2) -0.1562(10) 0.096(3) Uani 1 1 d . . . . .
H34 H 1.026482 0.034167 -0.224694 0.115 Uiso 1 1 calc R U . . .
C13 C 0.5232(6) 0.18175(17) 0.3366(9) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.520367 0.192703 0.388274 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5983(7) 0.0974(2) 0.2339(16) 0.133(5) Uani 1 1 d D . . . .
H15 H 0.627804 0.107808 0.270285 0.159 Uiso 1 1 calc R U . . .
O3 O 0.5885(6) 0.22058(17) 0.1367(8) 0.114(3) Uani 1 1 d . U . . .
C35 C 0.5607(6) 0.21513(19) 0.2205(9) 0.084(3) Uani 1 1 d . . . . .
O4 O 0.5498(7) 0.22982(15) 0.2872(7) 0.113(3) Uani 1 1 d . . . . .
C42 C 0.3071(13) 0.0982(4) 0.457(2) 0.184(5) Uani 1 1 d D U . . .
H42 H 0.265075 0.093805 0.492120 0.221 Uiso 1 1 calc R U . . .
C41 C 0.3735(10) 0.0882(4) 0.4793(18) 0.172(5) Uani 1 1 d D U . . .
H41 H 0.375776 0.077027 0.530376 0.207 Uiso 1 1 calc R U . . .
C43 C 0.3019(12) 0.1147(4) 0.3823(18) 0.183(5) Uani 1 1 d D U . . .
H43 H 0.255860 0.120398 0.362895 0.219 Uiso 1 1 calc R U . . .
O1W O 0.500000 0.000000 0.1183(16) 0.123(8) Uani 0.5 2 d DS TU P . .
H1WA H 0.522488 0.011148 0.148575 0.184 Uiso 0.5 1 d DR U P . .
O2W O 0.8112(6) 0.0326(4) 0.1733(13) 0.156(6) Uani 0.75 1 d D U P . .
H2WA H 0.803684 0.042336 0.125928 0.234 Uiso 0.75 1 d DR U P . .
H2WB H 0.827545 0.040322 0.223123 0.234 Uiso 0.75 1 d DR U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C38 C43 1.364(7) . ?
C38 C39 1.370(7) . ?
C38 H38 0.9300 . ?
C40 C41 1.361(7) . ?
C40 C39 1.375(7) . ?
C40 H40 0.9300 . ?
C39 N1 1.47(2) . ?
Co1 N2 2.264(9) . ?
Co1 N6 2.291(9) 9_454 ?
Co1 O2 2.291(7) . ?
Co1 O4 2.370(9) 7_644 ?
Co1 O3 2.372(9) 7_644 ?
O1 C19 1.238(15) . ?
N4 C30 1.301(12) . ?
N4 C25 1.369(14) . ?
N5 C29 1.324(12) . ?
N5 C21 1.335(15) . ?
N5 C30 1.443(15) . ?
O2 C19 1.260(13) . ?
C21 C31 1.355(17) . ?
C21 H21 0.9300 . ?
N3 C32 1.312(12) . ?
N3 C26 1.375(14) . ?
N3 C25 1.394(11) . ?
N6 C29 1.306(16) . ?
N6 C31 1.412(14) . ?
N2 C32 1.284(12) . ?
N2 C28 1.373(16) . ?
N1 C7 1.360(15) . ?
N1 C9 1.427(16) . ?
C2 C4 1.362(17) . ?
C2 C10 1.377(17) . ?
C2 H2 0.9300 . ?
C25 C34 1.356(15) . ?
C26 C28 1.340(15) . ?
C26 H26 0.9300 . ?
C3 C13 1.409(15) . ?
C3 C6 1.454(16) . ?
C3 C35 1.498(15) . ?
C4 C8 1.377(18) . ?
C4 C19 1.532(15) . ?
C27 C34 1.359(18) . ?
C27 C33 1.396(19) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C5 C6 1.358(7) . ?
C5 C7 1.363(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C29 H29 0.9300 . ?
C30 C33 1.380(18) . ?
C7 C11 1.434(17) . ?
C8 C15 1.405(19) . ?
C8 H8 0.9300 . ?
C31 H31 0.9300 . ?
C9 C10 1.353(7) . ?
C9 C15 1.359(7) . ?
C32 H32 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C11 C13 1.356(14) . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
O3 C35 1.271(14) . ?
C35 O4 1.235(14) . ?
C42 C41 1.362(7) . ?
C42 C43 1.367(7) . ?
C42 H42 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
O1W H1WA 0.8511 . ?
O1W H1WA 0.8511 2_655 ?
O2W H2WA 0.8513 . ?
O2W H2WB 0.8514 . ?

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
C43 C38 C39 117(2) . . ?
C43 C38 H38 121.3 . . ?
C39 C38 H38 121.3 . . ?
C41 C40 C39 115.3(19) . . ?
C41 C40 H40 122.3 . . ?
C39 C40 H40 122.3 . . ?
C38 C39 C40 124.5(17) . . ?
C38 C39 N1 115.0(14) . . ?
C40 C39 N1 120.4(15) . . ?
N2 Co1 N6 101.7(3) . 9_454 ?
N2 Co1 O2 139.8(3) . . ?
N6 Co1 O2 83.7(3) 9_454 . ?
N2 Co1 O4 97.2(4) . 7_644 ?
N6 Co1 O4 145.4(4) 9_454 7_644 ?
O2 Co1 O4 100.0(3) . 7_644 ?
N2 Co1 O3 97.7(4) . 7_644 ?
N6 Co1 O3 93.3(3) 9_454 7_644 ?
O2 Co1 O3 122.0(4) . 7_644 ?
O4 Co1 O3 55.3(3) 7_644 7_644 ?
C30 N4 C25 117.2(9) . . ?
C29 N5 C21 106.9(10) . . ?
C29 N5 C30 127.1(9) . . ?
C21 N5 C30 126.0(9) . . ?
C19 O2 Co1 95.2(6) . . ?
N5 C21 C31 108.2(10) . . ?
N5 C21 H21 125.9 . . ?
C31 C21 H21 125.9 . . ?
C32 N3 C26 106.5(8) . . ?
C32 N3 C25 127.9(9) . . ?
C26 N3 C25 125.4(8) . . ?
C29 N6 C31 104.0(9) . . ?
C29 N6 Co1 131.6(7) . 9 ?
C31 N6 Co1 123.8(8) . 9 ?
C32 N2 C28 105.3(9) . . ?
C32 N2 Co1 125.9(8) . . ?
C28 N2 Co1 128.7(7) . . ?
C7 N1 C9 121.5(12) . . ?
C7 N1 C39 121.3(12) . . ?
C9 N1 C39 115.0(11) . . ?
C4 C2 C10 120.6(12) . . ?
C4 C2 H2 119.7 . . ?
C10 C2 H2 119.7 . . ?
C34 C25 N4 120.9(9) . . ?
C34 C25 N3 124.8(10) . . ?
N4 C25 N3 114.3(8) . . ?
C28 C26 N3 105.8(9) . . ?
C28 C26 H26 127.1 . . ?
N3 C26 H26 127.1 . . ?
C13 C3 C6 116.5(9) . . ?
C13 C3 C35 121.3(9) . . ?
C6 C3 C35 121.2(10) . . ?
C2 C4 C8 119.3(11) . . ?
C2 C4 C19 121.8(11) . . ?
C8 C4 C19 118.8(10) . . ?
O1 C19 O2 122.5(9) . . ?
O1 C19 C4 121.4(9) . . ?
O2 C19 C4 115.9(9) . . ?
C34 C27 C33 118.0(13) . . ?
C34 C27 H27 121.0 . . ?
C33 C27 H27 121.0 . . ?
C26 C28 N2 109.3(9) . . ?
C26 C28 H28 125.4 . . ?
N2 C28 H28 125.4 . . ?
C6 C5 C7 123.1(11) . . ?
C6 C5 H5 118.4 . . ?
C7 C5 H5 118.5 . . ?
C5 C6 C3 119.6(11) . . ?
C5 C6 H6 120.2 . . ?
C3 C6 H6 120.2 . . ?
N6 C29 N5 113.4(10) . . ?
N6 C29 H29 123.3 . . ?
N5 C29 H29 123.3 . . ?
N4 C30 C33 125.2(11) . . ?
N4 C30 N5 113.6(9) . . ?
C33 C30 N5 120.7(9) . . ?
N1 C7 C5 122.3(11) . . ?
N1 C7 C11 119.9(11) . . ?
C5 C7 C11 117.6(10) . . ?
C4 C8 C15 118.9(13) . . ?
C4 C8 H8 120.5 . . ?
C15 C8 H8 120.5 . . ?
C21 C31 N6 107.5(11) . . ?
C21 C31 H31 126.2 . . ?
N6 C31 H31 126.2 . . ?
C10 C9 C15 119.2(12) . . ?
C10 C9 N1 122.1(12) . . ?
C15 C9 N1 118.6(12) . . ?
N2 C32 N3 113.2(10) . . ?
N2 C32 H32 123.4 . . ?
N3 C32 H32 123.4 . . ?
C9 C10 C2 121.0(12) . . ?
C9 C10 H10 119.5 . . ?
C2 C10 H10 119.5 . . ?
C30 C33 C27 117.0(12) . . ?
C30 C33 H33 121.5 . . ?
C27 C33 H33 121.5 . . ?
C13 C11 C7 120.9(11) . . ?
C13 C11 H11 119.6 . . ?
C7 C11 H11 119.6 . . ?
C25 C34 C27 121.5(12) . . ?
C25 C34 H34 119.2 . . ?
C27 C34 H34 119.2 . . ?
C11 C13 C3 121.7(10) . . ?
C11 C13 H13 119.2 . . ?
C3 C13 H13 119.2 . . ?
C9 C15 C8 120.8(13) . . ?
C9 C15 H15 119.6 . . ?
C8 C15 H15 119.6 . . ?
C35 O3 Co1 90.1(7) . 3_655 ?
O4 C35 O3 123.0(11) . . ?
O4 C35 C3 118.7(11) . . ?
O3 C35 C3 118.0(10) . . ?
C35 O4 Co1 91.0(8) . 3_655 ?
C41 C42 C43 120(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C40 C41 C42 122(2) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C38 C43 C42 120(2) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
H1WA O1W H1WA 123.0 . 2_655 ?
H2WA O2W H2WB 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C38 C39 C40 -5(3) . . . . ?
C43 C38 C39 N1 170.9(19) . . . . ?
C41 C40 C39 C38 -1(3) . . . . ?
C41 C40 C39 N1 -176.7(18) . . . . ?
C29 N5 C21 C31 0.9(14) . . . . ?
C30 N5 C21 C31 -176.1(10) . . . . ?
C38 C39 N1 C7 46(3) . . . . ?
C40 C39 N1 C7 -138.0(19) . . . . ?
C38 C39 N1 C9 -117.7(19) . . . . ?
C40 C39 N1 C9 59(2) . . . . ?
C30 N4 C25 C34 -0.8(15) . . . . ?
C30 N4 C25 N3 -180.0(8) . . . . ?
C32 N3 C25 C34 -170.4(10) . . . . ?
C26 N3 C25 C34 15.3(16) . . . . ?
C32 N3 C25 N4 8.7(14) . . . . ?
C26 N3 C25 N4 -165.6(10) . . . . ?
C32 N3 C26 C28 -0.6(12) . . . . ?
C25 N3 C26 C28 174.7(9) . . . . ?
C10 C2 C4 C8 -1(2) . . . . ?
C10 C2 C4 C19 179.7(12) . . . . ?
Co1 O2 C19 O1 -3.6(12) . . . . ?
Co1 O2 C19 C4 171.2(8) . . . . ?
C2 C4 C19 O1 170.4(12) . . . . ?
C8 C4 C19 O1 -8.7(17) . . . . ?
C2 C4 C19 O2 -4.4(16) . . . . ?
C8 C4 C19 O2 176.5(12) . . . . ?
N3 C26 C28 N2 0.6(14) . . . . ?
C32 N2 C28 C26 -0.3(13) . . . . ?
Co1 N2 C28 C26 -175.7(8) . . . . ?
C7 C5 C6 C3 9(2) . . . . ?
C13 C3 C6 C5 -8.5(18) . . . . ?
C35 C3 C6 C5 -177.5(13) . . . . ?
C31 N6 C29 N5 0.3(14) . . . . ?
Co1 N6 C29 N5 171.9(7) 9 . . . ?
C21 N5 C29 N6 -0.8(14) . . . . ?
C30 N5 C29 N6 176.2(10) . . . . ?
C25 N4 C30 C33 -2.9(15) . . . . ?
C25 N4 C30 N5 -175.5(8) . . . . ?
C29 N5 C30 N4 156.9(10) . . . . ?
C21 N5 C30 N4 -26.7(15) . . . . ?
C29 N5 C30 C33 -16.1(16) . . . . ?
C21 N5 C30 C33 160.4(12) . . . . ?
C9 N1 C7 C5 21(3) . . . . ?
C39 N1 C7 C5 -140.9(17) . . . . ?
C9 N1 C7 C11 -153.3(15) . . . . ?
C39 N1 C7 C11 45(2) . . . . ?
C6 C5 C7 N1 -180.0(16) . . . . ?
C6 C5 C7 C11 -5(3) . . . . ?
C2 C4 C8 C15 3(2) . . . . ?
C19 C4 C8 C15 -177.5(13) . . . . ?
N5 C21 C31 N6 -0.8(15) . . . . ?
C29 N6 C31 C21 0.3(14) . . . . ?
Co1 N6 C31 C21 -172.2(8) 9 . . . ?
C7 N1 C9 C10 -115.4(18) . . . . ?
C39 N1 C9 C10 48(2) . . . . ?
C7 N1 C9 C15 60(2) . . . . ?
C39 N1 C9 C15 -136.7(16) . . . . ?
C28 N2 C32 N3 -0.1(12) . . . . ?
Co1 N2 C32 N3 175.4(6) . . . . ?
C26 N3 C32 N2 0.5(12) . . . . ?
C25 N3 C32 N2 -174.7(9) . . . . ?
C15 C9 C10 C2 4(2) . . . . ?
N1 C9 C10 C2 179.4(14) . . . . ?
C4 C2 C10 C9 -2(2) . . . . ?
N4 C30 C33 C27 4.9(18) . . . . ?
N5 C30 C33 C27 177.0(11) . . . . ?
C34 C27 C33 C30 -3.0(19) . . . . ?
N1 C7 C11 C13 175.3(14) . . . . ?
C5 C7 C11 C13 1(2) . . . . ?
N4 C25 C34 C27 2.4(17) . . . . ?
N3 C25 C34 C27 -178.5(10) . . . . ?
C33 C27 C34 C25 0(2) . . . . ?
C7 C11 C13 C3 0(2) . . . . ?
C6 C3 C13 C11 4.0(17) . . . . ?
C35 C3 C13 C11 173.0(12) . . . . ?
C10 C9 C15 C8 -2(2) . . . . ?
N1 C9 C15 C8 -177.3(15) . . . . ?
C4 C8 C15 C9 -2(2) . . . . ?
Co1 O3 C35 O4 -7.7(12) 3_655 . . . ?
Co1 O3 C35 C3 178.2(8) 3_655 . . . ?
C13 C3 C35 O4 -0.1(16) . . . . ?
C6 C3 C35 O4 168.4(12) . . . . ?
C13 C3 C35 O3 174.3(11) . . . . ?
C6 C3 C35 O3 -17.2(16) . . . . ?
O3 C35 O4 Co1 7.7(12) . . . 3_655 ?
C3 C35 O4 Co1 -178.3(8) . . . 3_655 ?
C39 C40 C41 C42 3(3) . . . . ?
C43 C42 C41 C40 0(4) . . . . ?
C39 C38 C43 C42 9(4) . . . . ?
C41 C42 C43 C38 -6(4) . . . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_AHU-TW6
_database_code_depnum_ccdc_archive 'CCDC 1526103'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 Cd2 N14 O12'
_chemical_formula_weight         1616.24

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2023(12)
_cell_length_b                   11.5349(14)
_cell_length_c                   17.274(2)
_cell_angle_alpha                99.9870(10)
_cell_angle_beta                 93.2930(10)
_cell_angle_gamma                103.8590(10)
_cell_volume                     1933.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8610
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
'The Rint before and after absorption are 0.0280 and 0.0278, respectively'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13811
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6725
_reflns_number_gt                6194
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0593P)²+0.8801P] 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         6725
_refine_ls_number_parameters     507
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_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
C94 C 0.2174(9) 0.4659(9) -0.2865(5) 0.151(3) Uani 1 1 d . . . . .
H94A H 0.236213 0.387312 -0.296069 0.226 Uiso 1 1 calc R U . . .
H94B H 0.296285 0.525533 -0.259243 0.226 Uiso 1 1 calc R U . . .
H94C H 0.194167 0.486903 -0.336039 0.226 Uiso 1 1 calc R U . . .
C84 C -0.0069(8) 0.3673(8) -0.2512(5) 0.147(3) Uani 1 1 d . . . . .
H84A H 0.017115 0.293645 -0.244982 0.220 Uiso 1 1 calc R U . . .
H84B H -0.052630 0.356562 -0.303064 0.220 Uiso 1 1 calc R U . . .
H84C H -0.065946 0.386229 -0.212240 0.220 Uiso 1 1 calc R U . . .
C88 C 0.1224(7) 0.5617(7) -0.1822(4) 0.0958(18) Uani 1 1 d . . . . .
H88 H 0.201234 0.624442 -0.175480 0.115 Uiso 1 1 calc R U . . .
O9 O 0.0356(6) 0.5726(5) -0.1379(3) 0.1378(19) Uani 1 1 d . . . . .
N16 N 0.1113(5) 0.4632(5) -0.2414(3) 0.0951(14) Uani 1 1 d . . . . .
C1 C -0.7617(3) -1.0444(3) 0.22687(19) 0.0401(7) Uani 1 1 d . . . . .
C2 C -0.7072(4) -1.0818(3) 0.29885(19) 0.0444(8) Uani 1 1 d . . . . .
C3 C -0.7354(4) -1.0366(4) 0.3728(2) 0.0583(10) Uani 1 1 d . . . . .
H3 H -0.787188 -0.980008 0.379008 0.070 Uiso 1 1 calc R U . . .
C4 C -0.6879(4) -1.0739(4) 0.4387(2) 0.0588(10) Uani 1 1 d . . . . .
H4 H -0.709126 -1.042361 0.488322 0.071 Uiso 1 1 calc R U . . .
C5 C -0.6099(4) -1.1566(3) 0.43217(19) 0.0461(8) Uani 1 1 d . . . . .
C6 C -0.5789(6) -1.1999(6) 0.3579(2) 0.0924(19) Uani 1 1 d . . . . .
H6 H -0.525400 -1.255109 0.351709 0.111 Uiso 1 1 calc R U . . .
C7 C -0.6268(6) -1.1621(5) 0.2920(2) 0.0867(18) Uani 1 1 d . . . . .
H7 H -0.603903 -1.191768 0.242472 0.104 Uiso 1 1 calc R U . . .
C8 C -0.5762(3) -1.1999(3) 0.63614(18) 0.0414(7) Uani 1 1 d . . . . .
C9 C -0.4737(3) -1.2596(3) 0.63881(19) 0.0442(8) Uani 1 1 d . . . . .
H9 H -0.446609 -1.280303 0.685770 0.053 Uiso 1 1 calc R U . . .
C10 C -0.4111(3) -1.2884(3) 0.57092(19) 0.0429(7) Uani 1 1 d . . . . .
C11 C -0.4561(4) -1.2548(3) 0.50285(19) 0.0462(8) Uani 1 1 d . . . . .
H11 H -0.416557 -1.271484 0.456389 0.055 Uiso 1 1 calc R U . . .
C12 C -0.5602(4) -1.1961(3) 0.50418(19) 0.0447(8) Uani 1 1 d . . . . .
C13 C -0.8499(3) -1.0966(3) 0.91515(19) 0.0374(7) Uani 1 1 d . . . . .
C14 C -0.7789(3) -1.1224(3) 0.84223(18) 0.0359(7) Uani 1 1 d . . . . .
C15 C -0.6415(3) -1.1166(3) 0.84854(18) 0.0414(7) Uani 1 1 d . . . . .
H15 H -0.592752 -1.095449 0.898268 0.050 Uiso 1 1 calc R U . . .
C16 C -0.5755(3) -1.1415(3) 0.78268(19) 0.0432(8) Uani 1 1 d . . . . .
H16 H -0.483437 -1.138533 0.788426 0.052 Uiso 1 1 calc R U . . .
C17 C -0.6461(3) -1.1713(3) 0.70729(18) 0.0401(7) Uani 1 1 d . . . . .
C18 C -0.7835(4) -1.1747(4) 0.7011(2) 0.0482(8) Uani 1 1 d . . . . .
H18 H -0.832140 -1.193887 0.651389 0.058 Uiso 1 1 calc R U . . .
C19 C -0.8489(3) -1.1502(3) 0.76726(19) 0.0443(8) Uani 1 1 d . . . . .
H19 H -0.940644 -1.152223 0.761686 0.053 Uiso 1 1 calc R U . . .
C20 C -0.3056(4) -1.3569(3) 0.5717(2) 0.0458(8) Uani 1 1 d . . . . .
C21 C -0.3024(4) -1.4486(4) 0.5083(2) 0.0550(9) Uani 1 1 d . . . . .
H21 H -0.364312 -1.464422 0.463757 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2083(5) -1.5162(4) 0.5110(3) 0.0686(12) Uani 1 1 d . . . . .
H22 H -0.207238 -1.577328 0.468273 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1160(5) -1.4939(5) 0.5763(3) 0.0739(13) Uani 1 1 d . . . . .
H23 H -0.053690 -1.540648 0.578208 0.089 Uiso 1 1 calc R U . . .
C24 C -0.1161(5) -1.4021(5) 0.6388(3) 0.0717(12) Uani 1 1 d . . . . .
H24 H -0.052471 -1.386044 0.682578 0.086 Uiso 1 1 calc R U . . .
C25 C -0.2099(4) -1.3334(4) 0.6371(2) 0.0585(10) Uani 1 1 d . . . . .
H25 H -0.209207 -1.271537 0.679681 0.070 Uiso 1 1 calc R U . . .
C51 C -0.1480(4) -0.1730(3) 0.1383(2) 0.0495(8) Uani 1 1 d . . . . .
H51 H -0.151493 -0.109903 0.179129 0.059 Uiso 1 1 calc R U . . .
C52 C -0.2362(4) -0.2829(3) 0.1226(2) 0.0499(9) Uani 1 1 d . U . . .
H52 H -0.310628 -0.309605 0.149453 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0823(3) -0.2730(3) 0.0384(2) 0.0410(7) Uani 1 1 d . . . . .
H53 H -0.033862 -0.294448 -0.003435 0.049 Uiso 1 1 calc R U . . .
C54 C -0.2539(3) -0.4729(3) 0.0239(2) 0.0384(7) Uani 1 1 d . . . . .
C55 C -0.1972(4) -0.5328(3) -0.0359(2) 0.0478(8) Uani 1 1 d . U . . .
H55 H -0.120568 -0.493248 -0.056516 0.057 Uiso 1 1 calc R U . . .
C56 C -0.2597(4) -0.6548(3) -0.0639(2) 0.0554(9) Uani 1 1 d . . . . .
H56 H -0.224749 -0.699195 -0.104121 0.066 Uiso 1 1 calc R U . . .
C57 C -0.3745(4) -0.7107(3) -0.0319(2) 0.0512(9) Uani 1 1 d . . . . .
H57 H -0.417439 -0.792730 -0.049304 0.061 Uiso 1 1 calc R U . . .
C58 C -0.4217(3) -0.6394(3) 0.02666(19) 0.0382(7) Uani 1 1 d . . . . .
C59 C -0.6194(3) -0.8038(3) 0.0457(2) 0.0374(7) Uani 1 1 d . . . . .
H59 H -0.604762 -0.864965 0.007008 0.045 Uiso 1 1 calc R U . . .
N7 N -0.7191(3) -0.8185(2) 0.09028(17) 0.0400(6) Uani 1 1 d . . . . .
C61 C -0.5954(4) -0.6259(3) 0.1232(2) 0.0506(9) Uani 1 1 d . . . . .
H61 H -0.563669 -0.544535 0.147739 0.061 Uiso 1 1 calc R U . . .
C64 C -0.7043(4) -0.7068(3) 0.1391(2) 0.0503(9) Uani 1 1 d . . . . .
H64 H -0.761298 -0.690067 0.177345 0.060 Uiso 1 1 calc R U . . .
N12 N -0.0516(3) -0.1667(2) 0.08557(17) 0.0421(6) Uani 1 1 d . . . . .
Cd1 Cd -0.86955(2) -1.00311(2) 0.08959(2) 0.03004(10) Uani 1 1 d . . . . .
N1 N -0.6209(3) -1.1697(3) 0.56969(15) 0.0447(7) Uani 1 1 d . . . . .
N4 N -0.1941(3) -0.3483(2) 0.05837(16) 0.0386(6) Uani 1 1 d . . . . .
N5 N -0.3638(2) -0.5224(2) 0.05531(16) 0.0364(6) Uani 1 1 d . . . . .
N6 N -0.5398(3) -0.6881(2) 0.06293(16) 0.0385(6) Uani 1 1 d . . . . .
O1 O -0.8368(3) -0.9731(3) 0.23456(14) 0.0554(6) Uani 1 1 d . . . . .
O2 O -0.7299(3) -1.0874(2) 0.16143(13) 0.0526(6) Uani 1 1 d . . . . .
O3 O -0.9755(2) -1.1095(2) 0.90694(15) 0.0503(6) Uani 1 1 d . . . . .
O4 O -0.7767(2) -1.0649(2) 0.97965(13) 0.0506(6) Uani 1 1 d . . . . .
O1W O 0.178(3) 0.156(3) 0.6246(16) 0.165(9) Uani 0.25 1 d . U P A 1
O2W O 0.083(2) 0.059(2) 0.5716(17) 0.141(9) Uani 0.25 1 d . U P B 2
O3W O -0.0282(18) -0.034(2) 0.4779(12) 0.092(6) Uani 0.25 1 d . U P C 3
O4W O 0.0249(16) 0.1062(18) 0.4893(12) 0.106(5) Uani 0.25 1 d . U P D 4


_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
C94 N16 1.368(8) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C84 N16 1.407(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C88 O9 1.219(7) . ?
C88 N16 1.368(8) . ?
C88 H88 0.9300 . ?
C1 O2 1.246(4) . ?
C1 O1 1.248(4) . ?
C1 C2 1.504(4) . ?
C2 C3 1.367(5) . ?
C2 C7 1.371(6) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 C12 1.499(4) . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.342(4) . ?
C8 C9 1.386(5) . ?
C8 C17 1.484(4) . ?
C9 C10 1.395(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(5) . ?
C10 C20 1.480(5) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.344(4) . ?
C13 O3 1.250(4) . ?
C13 O4 1.251(4) . ?
C13 C14 1.509(4) . ?
C14 C15 1.385(4) . ?
C14 C19 1.389(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.393(5) . ?
C20 C25 1.394(5) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C51 C52 1.340(5) . ?
C51 N12 1.376(4) . ?
C51 H51 0.9300 . ?
C52 N4 1.380(5) . ?
C52 H52 0.9300 . ?
C53 N12 1.306(4) . ?
C53 N4 1.360(4) . ?
C53 H53 0.9300 . ?
C54 N5 1.323(4) . ?
C54 C55 1.374(5) . ?
C54 N4 1.426(4) . ?
C55 C56 1.385(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.389(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9300 . ?
C58 N5 1.329(4) . ?
C58 N6 1.430(4) . ?
C59 N7 1.308(4) . ?
C59 N6 1.358(4) . ?
C59 H59 0.9300 . ?
N7 C64 1.382(5) . ?
N7 Cd1 2.305(3) . ?
C61 C64 1.345(5) . ?
C61 N6 1.388(5) . ?
C61 H61 0.9300 . ?
C64 H64 0.9300 . ?
N12 Cd1 2.297(3) 1_665 ?
Cd1 O4 2.252(2) 1_554 ?
Cd1 O3 2.271(2) 2_336 ?
Cd1 O2 2.323(2) . ?
Cd1 O1 2.460(2) . ?
O3W O3W 1.03(4) 2_556 ?

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
N16 C94 H94A 109.5 . . ?
N16 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N16 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N16 C84 H84A 109.5 . . ?
N16 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N16 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O9 C88 N16 124.2(7) . . ?
O9 C88 H88 117.9 . . ?
N16 C88 H88 117.9 . . ?
C88 N16 C94 116.8(7) . . ?
C88 N16 C84 118.2(6) . . ?
C94 N16 C84 125.0(8) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 117.9(3) . . ?
O1 C1 C2 119.4(3) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 120.7(3) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C12 120.4(3) . . ?
C6 C5 C12 122.0(3) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.2(4) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C9 122.6(3) . . ?
N1 C8 C17 116.8(3) . . ?
C9 C8 C17 120.6(3) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C20 122.1(3) . . ?
C9 C10 C20 120.6(3) . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 122.5(3) . . ?
N1 C12 C5 116.1(3) . . ?
C11 C12 C5 121.4(3) . . ?
O3 C13 O4 125.3(3) . . ?
O3 C13 C14 118.4(3) . . ?
O4 C13 C14 116.3(3) . . ?
C15 C14 C19 118.4(3) . . ?
C15 C14 C13 120.6(3) . . ?
C19 C14 C13 121.0(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 C8 121.2(3) . . ?
C16 C17 C8 120.6(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 C10 120.8(3) . . ?
C25 C20 C10 120.6(3) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C52 C51 N12 110.4(3) . . ?
C52 C51 H51 124.8 . . ?
N12 C51 H51 124.8 . . ?
C51 C52 N4 106.0(3) . . ?
C51 C52 H52 127.0 . . ?
N4 C52 H52 127.0 . . ?
N12 C53 N4 111.3(3) . . ?
N12 C53 H53 124.4 . . ?
N4 C53 H53 124.4 . . ?
N5 C54 C55 125.0(3) . . ?
N5 C54 N4 114.0(3) . . ?
C55 C54 N4 121.0(3) . . ?
C54 C55 C56 116.9(3) . . ?
C54 C55 H55 121.5 . . ?
C56 C55 H55 121.5 . . ?
C55 C56 C57 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 117.0(3) . . ?
C58 C57 H57 121.5 . . ?
C56 C57 H57 121.5 . . ?
N5 C58 C57 124.6(3) . . ?
N5 C58 N6 114.1(3) . . ?
C57 C58 N6 121.3(3) . . ?
N7 C59 N6 111.6(3) . . ?
N7 C59 H59 124.2 . . ?
N6 C59 H59 124.2 . . ?
C59 N7 C64 105.8(3) . . ?
C59 N7 Cd1 124.0(2) . . ?
C64 N7 Cd1 130.0(2) . . ?
C64 C61 N6 106.2(3) . . ?
C64 C61 H61 126.9 . . ?
N6 C61 H61 126.9 . . ?
C61 C64 N7 110.0(3) . . ?
C61 C64 H64 125.0 . . ?
N7 C64 H64 125.0 . . ?
C53 N12 C51 105.7(3) . . ?
C53 N12 Cd1 129.2(2) . 1_665 ?
C51 N12 Cd1 125.0(2) . 1_665 ?
O4 Cd1 O3 123.75(9) 1_554 2_336 ?
O4 Cd1 N12 101.16(10) 1_554 1_445 ?
O3 Cd1 N12 85.81(10) 2_336 1_445 ?
O4 Cd1 N7 83.78(10) 1_554 . ?
O3 Cd1 N7 82.99(9) 2_336 . ?
N12 Cd1 N7 168.67(10) 1_445 . ?
O4 Cd1 O2 89.23(9) 1_554 . ?
O3 Cd1 O2 146.81(9) 2_336 . ?
N12 Cd1 O2 91.65(10) 1_445 . ?
N7 Cd1 O2 98.66(10) . . ?
O4 Cd1 O1 142.31(9) 1_554 . ?
O3 Cd1 O1 92.50(9) 2_336 . ?
N12 Cd1 O1 90.50(10) 1_445 . ?
N7 Cd1 O1 91.67(10) . . ?
O2 Cd1 O1 54.40(8) . . ?
C8 N1 C12 117.9(3) . . ?
C53 N4 C52 106.6(3) . . ?
C53 N4 C54 127.8(3) . . ?
C52 N4 C54 125.5(3) . . ?
C54 N5 C58 116.5(3) . . ?
C59 N6 C61 106.4(3) . . ?
C59 N6 C58 127.1(3) . . ?
C61 N6 C58 126.5(3) . . ?
C1 O1 Cd1 88.11(19) . . ?
C1 O2 Cd1 94.5(2) . . ?
C13 O3 Cd1 140.5(2) . 2_336 ?
C13 O4 Cd1 118.5(2) . 1_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C88 N16 C94 179.2(6) . . . . ?
O9 C88 N16 C84 -0.8(9) . . . . ?
O2 C1 C2 C3 178.7(4) . . . . ?
O1 C1 C2 C3 -1.8(5) . . . . ?
O2 C1 C2 C7 -0.9(6) . . . . ?
O1 C1 C2 C7 178.5(4) . . . . ?
C7 C2 C3 C4 -2.1(7) . . . . ?
C1 C2 C3 C4 178.2(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C3 C4 C5 C12 -179.7(4) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C12 C5 C6 C7 179.8(5) . . . . ?
C3 C2 C7 C6 2.1(8) . . . . ?
C1 C2 C7 C6 -178.2(5) . . . . ?
C5 C6 C7 C2 -0.7(10) . . . . ?
N1 C8 C9 C10 1.2(6) . . . . ?
C17 C8 C9 C10 178.5(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C20 -177.3(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C20 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 N1 0.0(6) . . . . ?
C10 C11 C12 C5 179.0(3) . . . . ?
C4 C5 C12 N1 15.0(5) . . . . ?
C6 C5 C12 N1 -165.6(5) . . . . ?
C4 C5 C12 C11 -164.0(4) . . . . ?
C6 C5 C12 C11 15.3(6) . . . . ?
O3 C13 C14 C15 -176.1(3) . . . . ?
O4 C13 C14 C15 3.3(5) . . . . ?
O3 C13 C14 C19 5.1(5) . . . . ?
O4 C13 C14 C19 -175.6(3) . . . . ?
C19 C14 C15 C16 -2.1(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C17 C8 -179.1(3) . . . . ?
N1 C8 C17 C18 32.6(5) . . . . ?
C9 C8 C17 C18 -144.9(4) . . . . ?
N1 C8 C17 C16 -148.2(3) . . . . ?
C9 C8 C17 C16 34.3(5) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C8 C17 C18 C19 178.8(3) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
C15 C14 C19 C18 1.8(5) . . . . ?
C13 C14 C19 C18 -179.3(3) . . . . ?
C11 C10 C20 C21 -38.5(5) . . . . ?
C9 C10 C20 C21 138.7(4) . . . . ?
C11 C10 C20 C25 143.5(4) . . . . ?
C9 C10 C20 C25 -39.2(5) . . . . ?
C25 C20 C21 C22 1.3(6) . . . . ?
C10 C20 C21 C22 -176.7(4) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C23 C24 C25 C20 0.0(7) . . . . ?
C21 C20 C25 C24 -1.2(6) . . . . ?
C10 C20 C25 C24 176.8(4) . . . . ?
N12 C51 C52 N4 0.4(4) . . . . ?
N5 C54 C55 C56 -1.2(5) . . . . ?
N4 C54 C55 C56 177.9(3) . . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 N5 -1.3(5) . . . . ?
C56 C57 C58 N6 179.5(3) . . . . ?
N6 C59 N7 C64 0.1(4) . . . . ?
N6 C59 N7 Cd1 -174.69(19) . . . . ?
N6 C61 C64 N7 -0.1(4) . . . . ?
C59 N7 C64 C61 0.0(4) . . . . ?
Cd1 N7 C64 C61 174.4(2) . . . . ?
N4 C53 N12 C51 -0.2(4) . . . . ?
N4 C53 N12 Cd1 175.9(2) . . . 1_665 ?
C52 C51 N12 C53 -0.1(4) . . . . ?
C52 C51 N12 Cd1 -176.4(3) . . . 1_665 ?
C9 C8 N1 C12 -1.8(5) . . . . ?
C17 C8 N1 C12 -179.2(3) . . . . ?
C11 C12 N1 C8 1.2(5) . . . . ?
C5 C12 N1 C8 -177.8(3) . . . . ?
N12 C53 N4 C52 0.4(4) . . . . ?
N12 C53 N4 C54 -176.2(3) . . . . ?
C51 C52 N4 C53 -0.5(4) . . . . ?
C51 C52 N4 C54 176.3(3) . . . . ?
N5 C54 N4 C53 -179.2(3) . . . . ?
C55 C54 N4 C53 1.6(5) . . . . ?
N5 C54 N4 C52 4.7(5) . . . . ?
C55 C54 N4 C52 -174.4(3) . . . . ?
C55 C54 N5 C58 0.7(5) . . . . ?
N4 C54 N5 C58 -178.4(3) . . . . ?
C57 C58 N5 C54 0.6(5) . . . . ?
N6 C58 N5 C54 179.8(3) . . . . ?
N7 C59 N6 C61 -0.2(4) . . . . ?
N7 C59 N6 C58 179.6(3) . . . . ?
C64 C61 N6 C59 0.2(4) . . . . ?
C64 C61 N6 C58 -179.6(3) . . . . ?
N5 C58 N6 C59 179.8(3) . . . . ?
C57 C58 N6 C59 -1.0(5) . . . . ?
N5 C58 N6 C61 -0.5(5) . . . . ?
C57 C58 N6 C61 178.8(3) . . . . ?
O2 C1 O1 Cd1 4.9(3) . . . . ?
C2 C1 O1 Cd1 -174.6(3) . . . . ?
O1 C1 O2 Cd1 -5.2(4) . . . . ?
C2 C1 O2 Cd1 174.3(3) . . . . ?
O4 C13 O3 Cd1 75.1(5) . . . 2_336 ?
C14 C13 O3 Cd1 -105.6(4) . . . 2_336 ?
O3 C13 O4 Cd1 -7.9(4) . . . 1_556 ?
C14 C13 O4 Cd1 172.8(2) . . . 1_556 ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_AHU-TW4
_database_code_depnum_ccdc_archive 'CCDC 1526047'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H50 N14 O15 Zn2'
_chemical_formula_weight         1482.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

_cell_length_a                   23.937(3)
_cell_length_b                   18.786(2)
_cell_length_c                   15.8863(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7143.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.747
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
'The Rint before and after absorption are 0.0488 and 0.0453, respectively'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48432
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6291
_reflns_number_gt                4376
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1177P)²+5.9429P] 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         6291
_refine_ls_number_parameters     596
_refine_ls_number_restraints     530
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2091
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.141
_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 -0.32529(2) 0.54878(3) 0.29854(4) 0.0618(2) Uani 1 1 d . . . . .
O1 O -0.24643(15) 0.5303(2) 0.3136(2) 0.0850(11) Uani 1 1 d . . . . .
O2 O -0.24874(16) 0.6107(2) 0.4147(3) 0.0947(12) Uani 1 1 d . . . . .
O3 O 0.1738(3) 0.1527(4) 0.2337(7) 0.087(3) Uani 0.560(11) 1 d D U P A 1
O4 O 0.0870(3) 0.1244(3) 0.2499(6) 0.093(3) Uani 0.560(11) 1 d D U P A 1
N2 N -0.34127(17) 0.4841(2) 0.1989(2) 0.0684(11) Uani 1 1 d . . . . .
N3 N -0.38293(17) 0.4218(2) 0.0994(2) 0.0683(10) Uani 1 1 d . . . . .
N4 N -0.47654(17) 0.42455(19) 0.0636(2) 0.0600(9) Uani 1 1 d . . . . .
N5 N -0.57144(17) 0.43303(19) 0.0397(2) 0.0619(10) Uani 1 1 d . . . . .
N0AA N -0.63367(15) 0.4962(2) 0.1085(2) 0.0639(10) Uani 1 1 d . . . . .
C1 C 0.05314(19) 0.5811(2) 0.4325(3) 0.0617(11) Uani 1 1 d . . . . .
H1 H 0.040240 0.625171 0.450696 0.074 Uiso 1 1 calc R U . . .
C35 C -0.3011(2) 0.4475(3) 0.1528(4) 0.0835(16) Uani 1 1 d . . . . .
H35 H -0.262851 0.448975 0.162833 0.100 Uiso 1 1 calc R U . . .
C36 C 0.1251(4) 0.1682(4) 0.2568(7) 0.060(3) Uani 0.560(11) 1 d D U P A 1
C34 C -0.3259(2) 0.4100(3) 0.0919(4) 0.0899(18) Uani 1 1 d . . . . .
H34 H -0.308290 0.381377 0.052087 0.108 Uiso 1 1 calc R U . . .
C25 C -0.3890(2) 0.4672(3) 0.1647(3) 0.0657(12) Uani 1 1 d . . . . .
H25 H -0.423357 0.484317 0.183259 0.079 Uiso 1 1 calc R U . . .
C26 C -0.4266(2) 0.3946(2) 0.0500(3) 0.0679(13) Uani 1 1 d . . . . .
C33 C -0.4183(3) 0.3425(3) -0.0092(4) 0.104(2) Uani 1 1 d . . . . .
H33 H -0.382953 0.323453 -0.018716 0.124 Uiso 1 1 calc R U . . .
C32 C -0.4631(4) 0.3196(4) -0.0532(4) 0.124(3) Uani 1 1 d . . . . .
H32 H -0.458681 0.283661 -0.092900 0.149 Uiso 1 1 calc R U . . .
C31 C -0.5148(3) 0.3482(3) -0.0407(4) 0.100(2) Uani 1 1 d . . . . .
H31 H -0.545711 0.333298 -0.071463 0.120 Uiso 1 1 calc R U . . .
C27 C -0.5190(2) 0.4008(2) 0.0204(3) 0.0656(12) Uani 1 1 d . . . . .
C30 C -0.6225(2) 0.4201(3) 0.0028(3) 0.0794(14) Uani 1 1 d . . . . .
H30 H -0.629687 0.390448 -0.042802 0.095 Uiso 1 1 calc R U . . .
C29 C -0.6598(2) 0.4587(3) 0.0458(3) 0.0777(15) Uani 1 1 d . . . . .
H29 H -0.697967 0.459891 0.034756 0.093 Uiso 1 1 calc R U . . .
C28 C -0.58099(19) 0.4793(2) 0.1026(3) 0.0610(11) Uani 1 1 d . . . . .
H28 H -0.553282 0.497043 0.137843 0.073 Uiso 1 1 calc R U . . .
C0AA C -0.2235(2) 0.5704(3) 0.3681(3) 0.0648(12) Uani 1 1 d . . . . .
C2 C -0.16072(19) 0.5641(2) 0.3729(3) 0.0608(11) Uani 1 1 d . . . . .
C3 C -0.1332(2) 0.5087(3) 0.3334(3) 0.0794(15) Uani 1 1 d . . . . .
H3 H -0.153508 0.476999 0.300579 0.095 Uiso 1 1 calc R U . . .
C4 C -0.0771(2) 0.4994(3) 0.3414(3) 0.0833(16) Uani 1 1 d . . . . .
H4 H -0.060090 0.460805 0.315131 0.100 Uiso 1 1 calc R U . . .
C5 C -0.04460(19) 0.5464(2) 0.3878(3) 0.0593(11) Uani 1 1 d . . . . .
C23 C -0.07206(19) 0.6041(3) 0.4240(3) 0.0679(12) Uani 1 1 d . . . . .
H23 H -0.051410 0.637925 0.453353 0.081 Uiso 1 1 calc R U . . .
C24 C -0.1286(2) 0.6122(3) 0.4176(3) 0.0725(13) Uani 1 1 d . . . . .
H24 H -0.145722 0.650743 0.443728 0.087 Uiso 1 1 calc R U . . .
C6 C 0.01604(17) 0.5325(2) 0.3983(3) 0.0546(10) Uani 1 1 d . . . . .
N10 N 0.03311(14) 0.46786(18) 0.3734(2) 0.0571(9) Uani 1 1 d . . . . .
C9 C 0.08707(17) 0.45059(19) 0.3800(3) 0.0548(10) Uani 1 1 d D . . . .
C8 C 0.12616(18) 0.4980(2) 0.4123(3) 0.0583(10) Uani 1 1 d . . . . .
H8 H 0.163600 0.485076 0.415413 0.070 Uiso 1 1 calc R U . . .
C7 C 0.10929(17) 0.5645(2) 0.4397(3) 0.0583(11) Uani 1 1 d D . . . .
C11 C 0.0967(5) 0.3795(5) 0.3453(9) 0.049(4) Uani 0.43(2) 1 d DG U P A 1
C12 C 0.1506(5) 0.3562(5) 0.3278(14) 0.069(5) Uani 0.43(2) 1 d G U P A 1
H12 H 0.180747 0.386830 0.335178 0.082 Uiso 0.43(2) 1 calc R U P A 1
C13 C 0.1595(5) 0.2872(5) 0.2993(14) 0.075(5) Uani 0.43(2) 1 d G U P A 1
H13 H 0.195520 0.271619 0.287534 0.090 Uiso 0.43(2) 1 calc R U P A 1
C14 C 0.1144(6) 0.2414(4) 0.2882(8) 0.059(4) Uani 0.43(2) 1 d DG U P A 1
C15 C 0.0605(4) 0.2647(6) 0.3057(9) 0.049(3) Uani 0.43(2) 1 d G U P A 1
H15 H 0.030414 0.234048 0.298344 0.059 Uiso 0.43(2) 1 calc R U P A 1
C16 C 0.0517(4) 0.3337(6) 0.3343(10) 0.057(4) Uani 0.43(2) 1 d G U P A 1
H16 H 0.015640 0.349260 0.345988 0.069 Uiso 0.43(2) 1 calc R U P A 1
C17 C 0.15052(15) 0.61538(17) 0.4747(2) 0.0791(14) Uani 0.941(5) 1 d DG U P B 1
C18 C 0.20173(16) 0.6239(2) 0.4347(2) 0.0957(16) Uani 0.941(5) 1 d DG U P B 1
H18 H 0.210463 0.596298 0.387907 0.115 Uiso 0.941(5) 1 calc R U P B 1
C19 C 0.23989(15) 0.6735(2) 0.4647(3) 0.1175(19) Uani 0.941(5) 1 d G U P B 1
H19 H 0.274157 0.679221 0.437912 0.141 Uiso 0.941(5) 1 calc R U P B 1
C20 C 0.22684(19) 0.7148(2) 0.5346(3) 0.125(2) Uani 0.941(5) 1 d G U P B 1
H20 H 0.252373 0.747991 0.554686 0.150 Uiso 0.941(5) 1 calc R U P B 1
C21 C 0.1756(2) 0.7063(2) 0.5746(3) 0.121(2) Uani 0.941(5) 1 d G U P B 1
H21 H 0.166894 0.733838 0.621455 0.146 Uiso 0.941(5) 1 calc R U P B 1
C22 C 0.13746(16) 0.6566(2) 0.5447(2) 0.1014(17) Uani 0.941(5) 1 d DG U P B 1
H22 H 0.103199 0.650914 0.571452 0.122 Uiso 0.941(5) 1 calc R U P B 1
C16A C 0.1734(4) 0.2817(3) 0.3466(10) 0.068(3) Uani 0.57(2) 1 d G U P A 2
H16A H 0.209106 0.264241 0.357331 0.082 Uiso 0.57(2) 1 calc R U P A 2
C15A C 0.1586(3) 0.3494(3) 0.3738(9) 0.060(3) Uani 0.57(2) 1 d G U P A 2
H15A H 0.184338 0.377327 0.402624 0.072 Uiso 0.57(2) 1 calc R U P A 2
C11A C 0.1053(4) 0.3754(3) 0.3578(6) 0.053(4) Uani 0.57(2) 1 d DG U P A 2
C12A C 0.0668(5) 0.3337(5) 0.3147(8) 0.062(3) Uani 0.57(2) 1 d G U P A 2
H12A H 0.031140 0.351112 0.303957 0.074 Uiso 0.57(2) 1 calc R U P A 2
C13A C 0.0816(7) 0.2659(4) 0.2875(6) 0.063(4) Uani 0.57(2) 1 d G U P A 2
H13A H 0.055906 0.238027 0.258664 0.075 Uiso 0.57(2) 1 calc R U P A 2
C14A C 0.1350(6) 0.2399(3) 0.3035(6) 0.065(4) Uani 0.57(2) 1 d DG U P A 2
O3A O 0.1985(3) 0.1391(4) 0.3055(7) 0.080(3) Uani 0.440(11) 1 d D U P A 2
C36A C 0.1551(5) 0.1678(5) 0.2771(7) 0.053(3) Uani 0.440(11) 1 d D U P A 2
O4A O 0.1248(4) 0.1338(4) 0.2245(5) 0.057(3) Uani 0.440(11) 1 d D U P A 2
C17A C 0.149(2) 0.6243(18) 0.457(4) 0.095(3) Uani 0.059(5) 1 d DG U P B 2
C18A C 0.194(2) 0.614(2) 0.512(4) 0.101(3) Uani 0.059(5) 1 d DG U P B 2
H18A H 0.195392 0.572503 0.544136 0.121 Uiso 0.059(5) 1 calc R U P B 2
C19A C 0.235(2) 0.665(3) 0.519(5) 0.111(3) Uani 0.059(5) 1 d G U P B 2
H19A H 0.264960 0.657905 0.555972 0.133 Uiso 0.059(5) 1 calc R U P B 2
C20A C 0.233(2) 0.727(3) 0.471(5) 0.114(3) Uani 0.059(5) 1 d G U P B 2
H20A H 0.260637 0.760878 0.475616 0.136 Uiso 0.059(5) 1 calc R U P B 2
C21A C 0.188(3) 0.737(2) 0.416(5) 0.109(4) Uani 0.059(5) 1 d G U P B 2
H21A H 0.186746 0.778449 0.383425 0.130 Uiso 0.059(5) 1 calc R U P B 2
C22A C 0.147(2) 0.6860(17) 0.409(4) 0.096(3) Uani 0.059(5) 1 d DG U P B 2
N6 N 0.1232(4) 0.7582(5) 0.2368(6) 0.134(3) Uani 0.711(5) 1 d D U P C 1
O0AA O 0.0936(5) 0.7187(6) 0.2870(7) 0.202(4) Uani 0.711(5) 1 d D U P C 1
O2AA O 0.1092(6) 0.7915(7) 0.1714(8) 0.222(4) Uani 0.711(5) 1 d D U P C 1
O1AA O 0.1776(5) 0.7497(7) 0.2460(10) 0.220(4) Uani 0.711(5) 1 d D U P C 1
O1W O 0.5169(2) 0.5687(4) 0.2475(7) 0.082(2) Uani 0.5 1 d . . P D 2
N6B N 0.0600(15) 0.8290(13) 0.1883(15) 0.175(4) Uani 0.289(5) 1 d D U P C 2
O2AB O 0.0584(10) 0.7816(11) 0.1342(13) 0.151(4) Uani 0.289(5) 1 d D U P C 2
O1AB O 0.0714(13) 0.7920(14) 0.2513(16) 0.183(4) Uani 0.289(5) 1 d D U P C 2
O0AB O 0.0297(10) 0.8705(14) 0.2304(17) 0.191(4) Uani 0.289(5) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.934(3) . ?
Zn1 O3 2.019(7) 6_566 ?
Zn1 O4A 2.027(8) 6_566 ?
Zn1 N0AA 2.030(4) 4_455 ?
Zn1 N2 2.032(4) . ?
Zn1 O3A 2.435(8) 6_566 ?
Zn1 C36A 2.582(8) 6_566 ?
O1 C0AA 1.272(6) . ?
O2 C0AA 1.219(6) . ?
O3 C36 1.256(8) . ?
O4 C36 1.234(8) . ?
N2 C25 1.305(6) . ?
N2 C35 1.390(6) . ?
N3 C25 1.350(6) . ?
N3 C34 1.389(6) . ?
N3 C26 1.404(7) . ?
N4 C27 1.306(6) . ?
N4 C26 1.339(6) . ?
N5 C28 1.344(6) . ?
N5 C30 1.378(6) . ?
N5 C27 1.427(6) . ?
N0AA C28 1.304(6) . ?
N0AA C29 1.372(6) . ?
C1 C6 1.384(6) . ?
C1 C7 1.384(6) . ?
C1 H1 0.9300 . ?
C35 C34 1.336(8) . ?
C35 H35 0.9300 . ?
C36 C14 1.485(8) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C26 C33 1.373(7) . ?
C33 C32 1.351(10) . ?
C33 H33 0.9300 . ?
C32 C31 1.364(10) . ?
C32 H32 0.9300 . ?
C31 C27 1.387(7) . ?
C31 H31 0.9300 . ?
C30 C29 1.337(8) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C0AA C2 1.509(6) . ?
C2 C3 1.383(7) . ?
C2 C24 1.383(7) . ?
C3 C4 1.360(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C5 C23 1.391(6) . ?
C5 C6 1.484(6) . ?
C23 C24 1.365(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C6 N10 1.341(5) . ?
N10 C9 1.336(5) . ?
C9 C8 1.390(6) . ?
C9 C11 1.464(6) . ?
C9 C11A 1.519(6) . ?
C8 C7 1.384(6) . ?
C8 H8 0.9300 . ?
C7 C17 1.482(4) . ?
C7 C17A 1.501(8) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C16A C15A 1.3900 . ?
C16A C14A 1.3900 . ?
C16A H16A 0.9300 . ?
C15A C11A 1.3900 . ?
C15A H15A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C36A 1.498(8) . ?
O3A C36A 1.255(8) . ?
C36A O4A 1.278(8) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
N6 O2AA 1.257(9) . ?
N6 O0AA 1.301(8) . ?
N6 O1AA 1.321(8) . ?
O1W O1W 0.813(12) 4_655 ?
N6B O2AB 1.238(10) . ?
N6B O1AB 1.249(10) . ?
N6B O0AB 1.257(10) . ?
O1AB O0AB 1.81(4) . ?
O0AB O0AB 1.55(5) 4 ?

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 O3 102.4(2) . 6_566 ?
O1 Zn1 O4A 137.6(3) . 6_566 ?
O3 Zn1 O4A 35.5(3) 6_566 6_566 ?
O1 Zn1 N0AA 107.16(16) . 4_455 ?
O3 Zn1 N0AA 130.5(3) 6_566 4_455 ?
O1 Zn1 N2 99.97(16) . . ?
O3 Zn1 N2 112.2(3) 6_566 . ?
O4A Zn1 N2 102.7(3) 6_566 . ?
N0AA Zn1 N2 100.68(17) 4_455 . ?
O1 Zn1 O3A 88.9(2) . 6_566 ?
O3 Zn1 O3A 32.5(3) 6_566 6_566 ?
N0AA Zn1 O3A 161.0(2) 4_455 6_566 ?
N2 Zn1 O3A 86.1(3) . 6_566 ?
O1 Zn1 C36A 113.0(3) . 6_566 ?
O3 Zn1 C36A 16.7(3) 6_566 6_566 ?
N0AA Zn1 C36A 132.2(2) 4_455 6_566 ?
N2 Zn1 C36A 96.9(3) . 6_566 ?
C0AA O1 Zn1 113.6(3) . . ?
C36 O3 Zn1 108.0(5) . 6_656 ?
C25 N2 C35 105.4(5) . . ?
C25 N2 Zn1 129.4(3) . . ?
C35 N2 Zn1 125.1(4) . . ?
C25 N3 C34 105.9(5) . . ?
C25 N3 C26 125.4(4) . . ?
C34 N3 C26 128.7(4) . . ?
C27 N4 C26 117.8(4) . . ?
C28 N5 C30 106.2(4) . . ?
C28 N5 C27 125.7(4) . . ?
C30 N5 C27 127.9(4) . . ?
C28 N0AA C29 105.3(4) . . ?
C28 N0AA Zn1 129.7(3) . 4_455 ?
C29 N0AA Zn1 123.9(4) . 4_455 ?
C6 C1 C7 120.5(4) . . ?
C6 C1 H1 119.8 . . ?
C7 C1 H1 119.8 . . ?
C34 C35 N2 109.6(5) . . ?
C34 C35 H35 125.2 . . ?
N2 C35 H35 125.2 . . ?
O4 C36 O3 120.3(8) . . ?
O4 C36 C14 121.4(8) . . ?
O3 C36 C14 118.2(8) . . ?
C35 C34 N3 106.8(5) . . ?
C35 C34 H34 126.6 . . ?
N3 C34 H34 126.6 . . ?
N2 C25 N3 112.2(4) . . ?
N2 C25 H25 123.9 . . ?
N3 C25 H25 123.9 . . ?
N4 C26 C33 122.7(5) . . ?
N4 C26 N3 114.9(4) . . ?
C33 C26 N3 122.4(5) . . ?
C32 C33 C26 117.8(6) . . ?
C32 C33 H33 121.1 . . ?
C26 C33 H33 121.1 . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C31 C27 116.6(6) . . ?
C32 C31 H31 121.7 . . ?
C27 C31 H31 121.7 . . ?
N4 C27 C31 123.7(5) . . ?
N4 C27 N5 115.2(4) . . ?
C31 C27 N5 121.1(5) . . ?
C29 C30 N5 106.3(4) . . ?
C29 C30 H30 126.9 . . ?
N5 C30 H30 126.9 . . ?
C30 C29 N0AA 110.2(5) . . ?
C30 C29 H29 124.9 . . ?
N0AA C29 H29 124.9 . . ?
N0AA C28 N5 112.1(4) . . ?
N0AA C28 H28 124.0 . . ?
N5 C28 H28 124.0 . . ?
O2 C0AA O1 124.5(5) . . ?
O2 C0AA C2 120.8(5) . . ?
O1 C0AA C2 114.7(4) . . ?
C3 C2 C24 117.3(4) . . ?
C3 C2 C0AA 120.7(4) . . ?
C24 C2 C0AA 121.9(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C23 116.8(4) . . ?
C4 C5 C6 119.6(4) . . ?
C23 C5 C6 123.6(4) . . ?
C24 C23 C5 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C5 C23 H23 119.2 . . ?
C23 C24 C2 121.1(4) . . ?
C23 C24 H24 119.4 . . ?
C2 C24 H24 119.4 . . ?
N10 C6 C1 121.1(4) . . ?
N10 C6 C5 115.1(4) . . ?
C1 C6 C5 123.7(4) . . ?
C9 N10 C6 119.4(4) . . ?
N10 C9 C8 121.6(4) . . ?
N10 C9 C11 110.2(6) . . ?
C8 C9 C11 128.2(6) . . ?
N10 C9 C11A 119.0(5) . . ?
C8 C9 C11A 119.2(5) . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C7 C1 117.4(4) . . ?
C8 C7 C17 120.4(4) . . ?
C1 C7 C17 122.2(4) . . ?
C8 C7 C17A 123(3) . . ?
C1 C7 C17A 118(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C9 120.6(8) . . ?
C16 C11 C9 119.3(8) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C36 118.8(8) . . ?
C15 C14 C36 121.2(8) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C7 119.3(3) . . ?
C22 C17 C7 120.6(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C15A C16A C14A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C14A C16A H16A 120.0 . . ?
C16A C15A C11A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C15A H15A 120.0 . . ?
C12A C11A C15A 120.0 . . ?
C12A C11A C9 116.7(5) . . ?
C15A C11A C9 123.2(5) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C16A 120.0 . . ?
C13A C14A C36A 124.2(9) . . ?
C16A C14A C36A 115.8(9) . . ?
O3A C36A O4A 119.3(8) . . ?
O3A C36A C14A 123.7(9) . . ?
O4A C36A C14A 117.0(9) . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C7 119.6(7) . . ?
C22A C17A C7 119.7(7) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
O2AA N6 O0AA 130.2(12) . . ?
O2AA N6 O1AA 114.5(13) . . ?
O0AA N6 O1AA 113.6(10) . . ?
O2AB N6B O1AB 99(2) . . ?
O2AB N6B O0AB 143(4) . . ?
O1AB N6B O0AB 93(2) . . ?
N6B O1AB O0AB 43.9(13) . . ?
N6B O0AB O0AB 138(3) . 4 ?
N6B O0AB O1AB 43.5(13) . . ?
O0AB O0AB O1AB 115.6(16) 4 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 N2 C35 C34 0.4(6) . . . . ?
Zn1 N2 C35 C34 179.9(4) . . . . ?
Zn1 O3 C36 O4 -6.3(15) 6_656 . . . ?
Zn1 O3 C36 C14 176.8(10) 6_656 . . . ?
N2 C35 C34 N3 -0.7(7) . . . . ?
C25 N3 C34 C35 0.7(6) . . . . ?
C26 N3 C34 C35 179.7(5) . . . . ?
C35 N2 C25 N3 0.1(6) . . . . ?
Zn1 N2 C25 N3 -179.4(3) . . . . ?
C34 N3 C25 N2 -0.5(6) . . . . ?
C26 N3 C25 N2 -179.5(4) . . . . ?
C27 N4 C26 C33 2.5(7) . . . . ?
C27 N4 C26 N3 -179.0(4) . . . . ?
C25 N3 C26 N4 9.2(7) . . . . ?
C34 N3 C26 N4 -169.5(5) . . . . ?
C25 N3 C26 C33 -172.3(5) . . . . ?
C34 N3 C26 C33 9.0(8) . . . . ?
N4 C26 C33 C32 -1.9(9) . . . . ?
N3 C26 C33 C32 179.7(6) . . . . ?
C26 C33 C32 C31 1.2(12) . . . . ?
C33 C32 C31 C27 -1.1(11) . . . . ?
C26 N4 C27 C31 -2.4(7) . . . . ?
C26 N4 C27 N5 178.0(4) . . . . ?
C32 C31 C27 N4 1.7(9) . . . . ?
C32 C31 C27 N5 -178.6(6) . . . . ?
C28 N5 C27 N4 -6.9(6) . . . . ?
C30 N5 C27 N4 178.1(4) . . . . ?
C28 N5 C27 C31 173.4(5) . . . . ?
C30 N5 C27 C31 -1.6(7) . . . . ?
C28 N5 C30 C29 -0.4(6) . . . . ?
C27 N5 C30 C29 175.4(4) . . . . ?
N5 C30 C29 N0AA 0.5(6) . . . . ?
C28 N0AA C29 C30 -0.4(6) . . . . ?
Zn1 N0AA C29 C30 -169.3(4) 4_455 . . . ?
C29 N0AA C28 N5 0.2(5) . . . . ?
Zn1 N0AA C28 N5 168.2(3) 4_455 . . . ?
C30 N5 C28 N0AA 0.2(5) . . . . ?
C27 N5 C28 N0AA -175.8(4) . . . . ?
Zn1 O1 C0AA O2 8.7(7) . . . . ?
Zn1 O1 C0AA C2 -172.1(3) . . . . ?
O2 C0AA C2 C3 166.5(5) . . . . ?
O1 C0AA C2 C3 -12.7(7) . . . . ?
O2 C0AA C2 C24 -12.4(7) . . . . ?
O1 C0AA C2 C24 168.4(5) . . . . ?
C24 C2 C3 C4 3.3(8) . . . . ?
C0AA C2 C3 C4 -175.7(5) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C3 C4 C5 C23 -1.4(8) . . . . ?
C3 C4 C5 C6 177.1(5) . . . . ?
C4 C5 C23 C24 3.0(7) . . . . ?
C6 C5 C23 C24 -175.4(5) . . . . ?
C5 C23 C24 C2 -1.6(8) . . . . ?
C3 C2 C24 C23 -1.6(8) . . . . ?
C0AA C2 C24 C23 177.3(5) . . . . ?
C7 C1 C6 N10 1.7(7) . . . . ?
C7 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 N10 -11.1(7) . . . . ?
C23 C5 C6 N10 167.3(4) . . . . ?
C4 C5 C6 C1 170.1(5) . . . . ?
C23 C5 C6 C1 -11.5(7) . . . . ?
C1 C6 N10 C9 -1.5(6) . . . . ?
C5 C6 N10 C9 179.6(4) . . . . ?
C6 N10 C9 C8 0.1(6) . . . . ?
C6 N10 C9 C11 -177.0(7) . . . . ?
C6 N10 C9 C11A 175.5(6) . . . . ?
N10 C9 C8 C7 1.0(7) . . . . ?
C11 C9 C8 C7 177.6(9) . . . . ?
C11A C9 C8 C7 -174.3(6) . . . . ?
C9 C8 C7 C1 -0.8(7) . . . . ?
C9 C8 C7 C17 179.6(4) . . . . ?
C9 C8 C7 C17A -166(2) . . . . ?
C6 C1 C7 C8 -0.5(7) . . . . ?
C6 C1 C7 C17 179.1(4) . . . . ?
C6 C1 C7 C17A 165(3) . . . . ?
N10 C9 C11 C12 165.5(9) . . . . ?
C8 C9 C11 C12 -11.4(13) . . . . ?
N10 C9 C11 C16 -18.0(12) . . . . ?
C8 C9 C11 C16 165.1(8) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C9 C11 C12 C13 176.4(12) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C36 179.4(12) . . . . ?
O4 C36 C14 C13 176.4(12) . . . . ?
O3 C36 C14 C13 -6.8(15) . . . . ?
O4 C36 C14 C15 -4.3(19) . . . . ?
O3 C36 C14 C15 172.6(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C36 C14 C15 C16 -179.4(12) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C9 C11 C16 C15 -176.5(12) . . . . ?
C8 C7 C17 C18 43.5(5) . . . . ?
C1 C7 C17 C18 -136.1(4) . . . . ?
C8 C7 C17 C22 -139.3(4) . . . . ?
C1 C7 C17 C22 41.1(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C7 C17 C18 C19 177.2(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C7 C17 C22 C21 -177.2(4) . . . . ?
C14A C16A C15A C11A 0.0 . . . . ?
C16A C15A C11A C12A 0.0 . . . . ?
C16A C15A C11A C9 -175.7(9) . . . . ?
N10 C9 C11A C12A 13.6(9) . . . . ?
C8 C9 C11A C12A -170.9(6) . . . . ?
N10 C9 C11A C15A -170.6(7) . . . . ?
C8 C9 C11A C15A 4.9(10) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
C9 C11A C12A C13A 176.0(8) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C16A 0.0 . . . . ?
C12A C13A C14A C36A 179.9(10) . . . . ?
C15A C16A C14A C13A 0.0 . . . . ?
C15A C16A C14A C36A -179.9(9) . . . . ?
Zn1 O3A C36A O4A 6.9(12) 6_656 . . . ?
Zn1 O3A C36A C14A -175.2(12) 6_656 . . . ?
C13A C14A C36A O3A -165.2(12) . . . . ?
C16A C14A C36A O3A 14.7(17) . . . . ?
C13A C14A C36A O4A 12.7(16) . . . . ?
C16A C14A C36A O4A -167.4(10) . . . . ?
C13A C14A C36A Zn1 34(4) . . . 6_656 ?
C16A C14A C36A Zn1 -146(3) . . . 6_656 ?
O3A C36A O4A Zn1 -8.3(14) . . . 6_656 ?
C14A C36A O4A Zn1 173.6(9) . . . 6_656 ?
C8 C7 C17A C18A -55(5) . . . . ?
C1 C7 C17A C18A 141(4) . . . . ?
C8 C7 C17A C22A 116(4) . . . . ?
C1 C7 C17A C22A -49(5) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C7 C17A C18A C19A 171(6) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C7 C17A C22A C21A -171(6) . . . . ?
O2AB N6B O1AB O0AB -145(4) . . . . ?
O2AB N6B O0AB O0AB 33(7) . . . 4 ?
O1AB N6B O0AB O0AB -77(5) . . . 4 ?
O2AB N6B O0AB O1AB 109(5) . . . . ?
N6B O1AB O0AB O0AB 134(4) . . . 4 ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_AHU-TW5
_database_code_depnum_ccdc_archive 'CCDC 1526048'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Co N7 O6'
_chemical_formula_weight         754.65

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2264(14)
_cell_length_b                   11.4194(16)
_cell_length_c                   16.870(2)
_cell_angle_alpha                99.4200(10)
_cell_angle_beta                 92.468(2)
_cell_angle_gamma                105.420(2)
_cell_volume                     1865.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
'The Rint before and after absorption are 0.0152 and 0.0151, respectively'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13313
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6496
_reflns_number_gt                6009
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0620P)²+1.8725P] 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         6496
_refine_ls_number_parameters     495
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.007
_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
C1 C 0.2403(3) -0.0398(2) -0.28048(15) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.2956(3) -0.0777(2) -0.20772(15) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.2585(3) -0.0401(3) -0.13225(17) 0.0463(7) Uani 1 1 d . . . . .
H3 H 0.200891 0.010852 -0.126252 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3060(3) -0.0774(3) -0.06537(17) 0.0476(7) Uani 1 1 d . . . . .
H4 H 0.279785 -0.050759 -0.014992 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3915(3) -0.1532(2) -0.07170(15) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.4309(4) -0.1880(4) -0.14723(18) 0.0626(10) Uani 1 1 d . . . . .
H6 H 0.490457 -0.237221 -0.153168 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3831(4) -0.1506(3) -0.21454(17) 0.0580(9) Uani 1 1 d . . . . .
H7 H 0.410758 -0.175297 -0.264845 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4404(3) -0.1921(2) 0.00203(15) 0.0334(6) Uani 1 1 d . . . . .
C9 C 0.4197(3) -0.1981(2) 0.13710(15) 0.0326(5) Uani 1 1 d . . . . .
C10 C 0.5218(3) -0.2570(2) 0.14055(15) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.547771 -0.277456 0.188833 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5853(3) -0.2853(2) 0.07137(15) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.5435(3) -0.2506(3) 0.00151(15) 0.0352(6) Uani 1 1 d . . . . .
H12 H 0.584559 -0.266505 -0.045670 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6899(3) -0.3536(3) 0.07244(16) 0.0352(6) Uani 1 1 d . . . . .
C14 C 0.7842(3) -0.3300(3) 0.13933(18) 0.0471(7) Uani 1 1 d . . . . .
H14 H 0.784911 -0.267873 0.182648 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8767(4) -0.3988(4) 0.1415(2) 0.0589(9) Uani 1 1 d . . . . .
H15 H 0.938374 -0.383204 0.186639 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8782(4) -0.4896(3) 0.0777(2) 0.0609(9) Uani 1 1 d . . . . .
H16 H 0.940575 -0.535525 0.079788 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7877(3) -0.5128(3) 0.0107(2) 0.0549(8) Uani 1 1 d . . . . .
H17 H 0.789340 -0.574064 -0.032643 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6938(3) -0.4452(3) 0.00762(18) 0.0435(7) Uani 1 1 d . . . . .
H18 H 0.633075 -0.461033 -0.038023 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3467(3) -0.1699(2) 0.20913(14) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.2104(3) -0.1714(3) 0.19967(15) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.166089 -0.189232 0.148029 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1395(3) -0.1467(3) 0.26560(15) 0.0341(6) Uani 1 1 d . . . . .
H21 H 0.048396 -0.148238 0.257987 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2047(2) -0.1195(2) 0.34339(14) 0.0269(5) Uani 1 1 d . . . . .
C23 C 0.3410(3) -0.1169(2) 0.35317(14) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.385638 -0.097688 0.404787 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4115(3) -0.1424(3) 0.28703(15) 0.0338(6) Uani 1 1 d . . . . .
H24 H 0.502473 -0.141131 0.294690 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1281(2) -0.0916(2) 0.41504(14) 0.0248(5) Uani 1 1 d . . . . .
C26 C 0.1327(3) 0.1679(2) 0.35675(17) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.135212 0.105153 0.314612 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2260(3) 0.2787(2) 0.37497(17) 0.0395(6) Uani 1 1 d . . . . .
H27 H 0.303422 0.305975 0.348697 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0662(2) 0.2672(2) 0.45907(15) 0.0313(5) Uani 1 1 d . . . . .
H28 H 0.016660 0.288045 0.501459 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4184(2) 0.6403(2) 0.47449(15) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.3714(3) 0.7106(2) 0.53483(18) 0.0421(7) Uani 1 1 d . . . . .
H30 H 0.416144 0.793528 0.553421 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2540(3) 0.6517(3) 0.56665(19) 0.0453(7) Uani 1 1 d . . . . .
H31 H 0.218495 0.695457 0.607642 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1897(3) 0.5286(2) 0.53785(18) 0.0409(6) Uani 1 1 d . . . . .
H32 H 0.111657 0.487506 0.559040 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2459(2) 0.4693(2) 0.47639(15) 0.0305(5) Uani 1 1 d . . . . .
C34 C 0.5960(3) 0.6305(2) 0.37811(17) 0.0397(6) Uani 1 1 d . . . . .
H34 H 0.565421 0.547359 0.354495 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7067(3) 0.7153(2) 0.36091(17) 0.0383(6) Uani 1 1 d . . . . .
H35 H 0.766083 0.699248 0.322996 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6162(2) 0.8117(2) 0.45347(15) 0.0291(5) Uani 1 1 d . . . . .
H36 H 0.599423 0.873270 0.491666 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0138(6) 0.3663(5) 0.2487(4) 0.117(2) Uani 1 1 d . . . . .
H37A H -0.001132 0.305144 0.278835 0.176 Uiso 1 1 calc R U . . .
H37B H -0.039613 0.328766 0.193043 0.176 Uiso 1 1 calc R U . . .
H37C H -0.084188 0.400274 0.269890 0.176 Uiso 1 1 calc R U . . .
C38 C 0.2144(8) 0.4536(7) 0.2080(4) 0.136(3) Uani 1 1 d . . . . .
H38A H 0.196449 0.475581 0.156878 0.204 Uiso 1 1 calc R U . . .
H38B H 0.222084 0.370559 0.199510 0.204 Uiso 1 1 calc R U . . .
H38C H 0.298044 0.509072 0.234735 0.204 Uiso 1 1 calc R U . . .
C39 C 0.1279(5) 0.5646(4) 0.3130(3) 0.0776(12) Uani 1 1 d . . . . .
H39 H 0.210213 0.625444 0.317155 0.093 Uiso 1 1 calc R U . . .
Co1 Co -0.13273(3) -0.00068(3) 0.40752(2) 0.02207(11) Uani 1 1 d . . . . .
N1 N 0.0327(2) 0.16091(18) 0.40959(13) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.1837(2) 0.34364(18) 0.44033(13) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.3586(2) 0.52168(18) 0.44446(13) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.5382(2) 0.69218(18) 0.43751(13) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.7180(2) 0.82867(18) 0.40807(12) 0.0283(4) Uani 1 1 d . . . . .
N6 N 0.1091(4) 0.4615(4) 0.2551(2) 0.0835(11) Uani 1 1 d . . . . .
N7 N 0.3780(2) -0.1669(2) 0.06861(12) 0.0348(5) Uani 1 1 d . . . . .
O1 O 0.2729(2) -0.07787(17) -0.34891(10) 0.0377(4) Uani 1 1 d . . . . .
O2 O 0.1604(2) 0.02739(18) -0.27250(11) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.00323(17) -0.10160(16) 0.40208(10) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.19435(17) -0.06003(16) 0.48304(10) 0.0323(4) Uani 1 1 d . . . . .
O5 O 0.0457(4) 0.5824(4) 0.3592(2) 0.1151(13) Uani 1 1 d . . . . .
O1W O -0.1106(17) -0.0746(16) -0.0914(11) 0.119(5) Uani 0.25 1 d . U P A 1
O2W O 0.000000 0.000000 0.000000 0.120(4) Uani 0.5 2 d S U P B 2
O3W O 0.0339(10) 0.1099(9) -0.0056(6) 0.143(3) Uani 0.5 1 d . U P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.257(3) . ?
C1 O2 1.258(3) . ?
C1 C2 1.503(3) . ?
C2 C7 1.371(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 C8 1.497(3) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N7 1.343(3) . ?
C8 C12 1.390(4) . ?
C9 N7 1.348(3) . ?
C9 C10 1.389(4) . ?
C9 C19 1.489(3) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C13 1.483(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.391(4) . ?
C19 C24 1.394(3) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(3) . ?
C22 C25 1.505(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O4 1.254(3) . ?
C25 O3 1.258(3) . ?
C26 C27 1.346(4) . ?
C26 N1 1.380(3) . ?
C26 H26 0.9300 . ?
C27 N2 1.377(3) . ?
C27 H27 0.9300 . ?
C28 N1 1.307(3) . ?
C28 N2 1.368(3) . ?
C28 H28 0.9300 . ?
C29 N3 1.332(3) . ?
C29 C30 1.375(4) . ?
C29 N4 1.429(3) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 N3 1.330(3) . ?
C33 N2 1.424(3) . ?
C34 C35 1.357(4) . ?
C34 N4 1.376(3) . ?
C34 H34 0.9300 . ?
C35 N5 1.378(3) . ?
C35 H35 0.9300 . ?
C36 N5 1.311(3) . ?
C36 N4 1.361(3) . ?
C36 H36 0.9300 . ?
C37 N6 1.414(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N6 1.379(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O5 1.204(5) . ?
C39 N6 1.365(6) . ?
C39 H39 0.9300 . ?
Co1 O3 2.0243(17) . ?
Co1 O4 2.0494(17) 2_556 ?
Co1 N5 2.1338(19) 1_445 ?
Co1 N1 2.141(2) . ?
Co1 O1 2.1654(18) 2 ?
Co1 O2 2.2432(19) 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
O1 C1 O2 120.9(2) . . ?
O1 C1 C2 119.2(2) . . ?
O2 C1 C2 119.9(2) . . ?
C7 C2 C3 118.4(2) . . ?
C7 C2 C1 121.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C8 119.9(2) . . ?
C6 C5 C8 122.5(2) . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N7 C8 C12 122.3(2) . . ?
N7 C8 C5 115.6(2) . . ?
C12 C8 C5 122.1(2) . . ?
N7 C9 C10 122.5(2) . . ?
N7 C9 C19 116.3(2) . . ?
C10 C9 C19 121.2(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C13 121.8(2) . . ?
C10 C11 C13 120.8(2) . . ?
C11 C12 C8 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 C11 120.7(2) . . ?
C18 C13 C11 120.8(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 118.5(2) . . ?
C20 C19 C9 120.1(2) . . ?
C24 C19 C9 121.5(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C25 121.0(2) . . ?
C21 C22 C25 120.1(2) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O4 C25 O3 125.2(2) . . ?
O4 C25 C22 117.2(2) . . ?
O3 C25 C22 117.6(2) . . ?
C27 C26 N1 110.2(2) . . ?
C27 C26 H26 124.9 . . ?
N1 C26 H26 124.9 . . ?
C26 C27 N2 106.2(2) . . ?
C26 C27 H27 126.9 . . ?
N2 C27 H27 126.9 . . ?
N1 C28 N2 111.2(2) . . ?
N1 C28 H28 124.4 . . ?
N2 C28 H28 124.4 . . ?
N3 C29 C30 124.7(2) . . ?
N3 C29 N4 114.1(2) . . ?
C30 C29 N4 121.2(2) . . ?
C29 C30 C31 116.7(2) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 117.1(2) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
N3 C33 C32 124.6(2) . . ?
N3 C33 N2 114.1(2) . . ?
C32 C33 N2 121.3(2) . . ?
C35 C34 N4 106.2(2) . . ?
C35 C34 H34 126.9 . . ?
N4 C34 H34 126.9 . . ?
C34 C35 N5 109.8(2) . . ?
C34 C35 H35 125.1 . . ?
N5 C35 H35 125.1 . . ?
N5 C36 N4 111.3(2) . . ?
N5 C36 H36 124.4 . . ?
N4 C36 H36 124.4 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 N6 124.8(5) . . ?
O5 C39 H39 117.6 . . ?
N6 C39 H39 117.6 . . ?
O3 Co1 O4 119.59(7) . 2_556 ?
O3 Co1 N5 85.47(7) . 1_445 ?
O4 Co1 N5 86.16(7) 2_556 1_445 ?
O3 Co1 N1 88.71(8) . . ?
O4 Co1 N1 95.49(8) 2_556 . ?
N5 Co1 N1 174.01(8) 1_445 . ?
O3 Co1 O1 150.80(7) . 2 ?
O4 Co1 O1 89.45(7) 2_556 2 ?
N5 Co1 O1 94.08(8) 1_445 2 ?
N1 Co1 O1 91.69(8) . 2 ?
O3 Co1 O2 91.33(7) . 2 ?
O4 Co1 O2 148.66(7) 2_556 2 ?
N5 Co1 O2 91.69(8) 1_445 2 ?
N1 Co1 O2 89.87(8) . 2 ?
O1 Co1 O2 59.48(7) 2 2 ?
C28 N1 C26 105.8(2) . . ?
C28 N1 Co1 130.40(17) . . ?
C26 N1 Co1 123.75(17) . . ?
C28 N2 C27 106.6(2) . . ?
C28 N2 C33 127.4(2) . . ?
C27 N2 C33 125.8(2) . . ?
C33 N3 C29 116.5(2) . . ?
C36 N4 C34 106.8(2) . . ?
C36 N4 C29 126.9(2) . . ?
C34 N4 C29 126.3(2) . . ?
C36 N5 C35 106.0(2) . . ?
C36 N5 Co1 126.21(17) . 1_665 ?
C35 N5 Co1 127.81(17) . 1_665 ?
C39 N6 C38 117.9(5) . . ?
C39 N6 C37 118.8(5) . . ?
C38 N6 C37 123.3(6) . . ?
C8 N7 C9 118.1(2) . . ?
C1 O1 Co1 91.47(15) . 2 ?
C1 O2 Co1 87.88(15) . 2 ?
C25 O3 Co1 142.05(16) . . ?
C25 O4 Co1 128.93(16) . 2_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 1.4(4) . . . . ?
O2 C1 C2 C7 -179.8(3) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
O2 C1 C2 C3 0.6(4) . . . . ?
C7 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C3 C4 C5 C8 -179.7(3) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C8 C5 C6 C7 179.8(3) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
C1 C2 C7 C6 -178.2(3) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C4 C5 C8 N7 11.1(4) . . . . ?
C6 C5 C8 N7 -170.4(3) . . . . ?
C4 C5 C8 C12 -169.0(3) . . . . ?
C6 C5 C8 C12 9.5(5) . . . . ?
N7 C9 C10 C11 0.3(4) . . . . ?
C19 C9 C10 C11 178.0(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C11 C13 -177.0(2) . . . . ?
C10 C11 C12 C8 -1.2(4) . . . . ?
C13 C11 C12 C8 176.8(2) . . . . ?
N7 C8 C12 C11 0.1(4) . . . . ?
C5 C8 C12 C11 -179.8(2) . . . . ?
C12 C11 C13 C14 143.5(3) . . . . ?
C10 C11 C13 C14 -38.6(4) . . . . ?
C12 C11 C13 C18 -38.4(4) . . . . ?
C10 C11 C13 C18 139.5(3) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
C11 C13 C14 C15 176.5(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 1.4(4) . . . . ?
C11 C13 C18 C17 -176.8(3) . . . . ?
N7 C9 C19 C20 30.6(4) . . . . ?
C10 C9 C19 C20 -147.3(3) . . . . ?
N7 C9 C19 C24 -149.8(3) . . . . ?
C10 C9 C19 C24 32.3(4) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C9 C19 C20 C21 179.4(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C25 179.4(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C25 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C9 C19 C24 C23 -179.8(2) . . . . ?
C23 C22 C25 O4 3.4(3) . . . . ?
C21 C22 C25 O4 -175.5(2) . . . . ?
C23 C22 C25 O3 -176.6(2) . . . . ?
C21 C22 C25 O3 4.5(3) . . . . ?
N1 C26 C27 N2 -0.5(3) . . . . ?
N3 C29 C30 C31 0.8(4) . . . . ?
N4 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 N3 1.4(4) . . . . ?
C31 C32 C33 N2 -177.4(3) . . . . ?
N4 C34 C35 N5 -0.5(3) . . . . ?
N2 C28 N1 C26 0.4(3) . . . . ?
N2 C28 N1 Co1 177.45(17) . . . . ?
C27 C26 N1 C28 0.1(3) . . . . ?
C27 C26 N1 Co1 -177.3(2) . . . . ?
N1 C28 N2 C27 -0.7(3) . . . . ?
N1 C28 N2 C33 174.8(2) . . . . ?
C26 C27 N2 C28 0.7(3) . . . . ?
C26 C27 N2 C33 -174.8(2) . . . . ?
N3 C33 N2 C28 -178.5(2) . . . . ?
C32 C33 N2 C28 0.4(4) . . . . ?
N3 C33 N2 C27 -3.9(4) . . . . ?
C32 C33 N2 C27 175.0(3) . . . . ?
C32 C33 N3 C29 -0.8(4) . . . . ?
N2 C33 N3 C29 178.1(2) . . . . ?
C30 C29 N3 C33 -0.3(4) . . . . ?
N4 C29 N3 C33 -179.4(2) . . . . ?
N5 C36 N4 C34 0.2(3) . . . . ?
N5 C36 N4 C29 -179.2(2) . . . . ?
C35 C34 N4 C36 0.2(3) . . . . ?
C35 C34 N4 C29 179.6(2) . . . . ?
N3 C29 N4 C36 177.0(2) . . . . ?
C30 C29 N4 C36 -2.1(4) . . . . ?
N3 C29 N4 C34 -2.4(4) . . . . ?
C30 C29 N4 C34 178.5(3) . . . . ?
N4 C36 N5 C35 -0.5(3) . . . . ?
N4 C36 N5 Co1 178.59(15) . . . 1_665 ?
C34 C35 N5 C36 0.6(3) . . . . ?
C34 C35 N5 Co1 -178.47(19) . . . 1_665 ?
O5 C39 N6 C38 -178.6(5) . . . . ?
O5 C39 N6 C37 -1.5(7) . . . . ?
C12 C8 N7 C9 1.2(4) . . . . ?
C5 C8 N7 C9 -178.9(2) . . . . ?
C10 C9 N7 C8 -1.4(4) . . . . ?
C19 C9 N7 C8 -179.3(2) . . . . ?
O2 C1 O1 Co1 -5.2(2) . . . 2 ?
C2 C1 O1 Co1 173.5(2) . . . 2 ?
O1 C1 O2 Co1 5.0(2) . . . 2 ?
C2 C1 O2 Co1 -173.7(2) . . . 2 ?
O4 C25 O3 Co1 66.7(4) . . . . ?
C22 C25 O3 Co1 -113.3(2) . . . . ?
O3 C25 O4 Co1 -6.3(3) . . . 2_556 ?
C22 C25 O4 Co1 173.63(15) . . . 2_556 ?

_refine_diff_density_max         1.405
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_Zn-AHU-TW3
_database_code_depnum_ccdc_archive 'CCDC 1526046'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 N12 O9 Zn2'
_chemical_formula_weight         1211.84

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+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                   26.882(3)
_cell_length_b                   10.8337(13)
_cell_length_c                   21.914(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.584(2)
_cell_angle_gamma                90
_cell_volume                     6379.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    26.52
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22428
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5823
_reflns_number_gt                4823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5823
_refine_ls_number_parameters     419
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_restrained_S_all      0.639
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.7558(5) 0.3435(7) 0.0014(4) 0.157(4) Uani 0.5 1 d D U P . .
H5A H 0.753452 0.272706 0.017848 0.235 Uiso 0.5 1 d R U P . .
H5B H 0.771380 0.337166 -0.031662 0.235 Uiso 0.5 1 d R U P . .
Zn1 Zn 0.72763(2) 0.38147(2) 0.19607(2) 0.03123(14) Uani 1 1 d D . . . .
N4 N 0.69371(6) 0.67614(16) -0.01459(8) 0.0312(4) Uani 1 1 d . . . . .
C24 C 0.69007(8) 0.7292(2) -0.06862(9) 0.0323(5) Uani 1 1 d . . . . .
N3 N 0.68751(6) 0.68589(17) 0.09083(8) 0.0315(4) Uani 1 1 d . . . . .
N5 N 0.70311(7) 0.65335(19) -0.11889(9) 0.0349(4) Uani 1 1 d . . . . .
C28 C 0.68323(7) 0.7457(2) 0.03321(9) 0.0309(4) Uani 1 1 d . . . . .
O3 O 0.67954(6) 0.24655(16) 0.18321(8) 0.0456(4) Uani 1 1 d . U . . .
N1 N 0.51751(8) -0.1434(2) 0.08610(14) 0.0589(7) Uani 1 1 d D . . . .
C27 C 0.66916(11) 0.8689(2) 0.02956(12) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.662085 0.914246 0.064290 0.053 Uiso 1 1 calc R U . . .
N2 N 0.70258(7) 0.53942(18) 0.15830(8) 0.0356(4) Uani 1 1 d . U . . .
C2 C 0.37529(9) -0.1160(2) 0.15990(13) 0.0404(6) Uani 1 1 d . . . . .
C18 C 0.61484(8) 0.0495(2) 0.16359(11) 0.0399(5) Uani 1 1 d . . . . .
H18 H 0.631708 0.053809 0.201155 0.048 Uiso 1 1 calc R U . . .
N6 N 0.71960(8) 0.59858(18) -0.21259(9) 0.0371(4) Uani 1 1 d . U . . .
C17 C 0.62517(8) 0.1343(2) 0.11828(12) 0.0362(5) Uani 1 1 d . . . . .
C20 C 0.66486(8) 0.2307(2) 0.12823(11) 0.0379(5) Uani 1 1 d . U . . .
O4 O 0.68104(9) 0.2886(2) 0.08489(10) 0.0679(6) Uani 1 1 d . . . . .
C14 C 0.55378(8) -0.0474(2) 0.09700(13) 0.0461(6) Uani 1 1 d . U . . .
C22 C 0.68098(10) 0.7372(2) 0.14758(10) 0.0412(5) Uani 1 1 d . . . . .
H22 H 0.671935 0.818188 0.156008 0.049 Uiso 1 1 calc R U . . .
C31 C 0.70117(8) 0.6856(2) -0.17875(10) 0.0352(5) Uani 1 1 d . . . . .
H31 H 0.688424 0.759868 -0.193671 0.042 Uiso 1 1 calc R U . . .
C25 C 0.67685(11) 0.8515(2) -0.07834(12) 0.0463(6) Uani 1 1 d . . . . .
H25 H 0.675266 0.885213 -0.117372 0.056 Uiso 1 1 calc R U . . .
C6 C 0.45716(9) -0.0331(2) 0.14485(13) 0.0464(6) Uani 1 1 d . . . . .
H6 H 0.479850 0.030732 0.151272 0.056 Uiso 1 1 calc R U . . .
C5 C 0.47111(9) -0.1360(2) 0.11173(14) 0.0453(6) Uani 1 1 d . . . . .
C29 C 0.72360(10) 0.5369(2) -0.11547(11) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.729066 0.489903 -0.080412 0.049 Uiso 1 1 calc R U . . .
C16 C 0.59881(10) 0.1281(2) 0.06261(13) 0.0439(6) Uani 1 1 d . . . . .
H16 H 0.605260 0.184791 0.031952 0.053 Uiso 1 1 calc R U . . .
C30 C 0.73415(10) 0.5048(2) -0.17316(11) 0.0427(5) Uani 1 1 d . . . . .
H30 H 0.748909 0.431001 -0.184646 0.051 Uiso 1 1 calc R U . . .
C7 C 0.41039(9) -0.0237(2) 0.16838(12) 0.0431(5) Uani 1 1 d . . . . .
H7 H 0.402172 0.046307 0.190493 0.052 Uiso 1 1 calc R U . . .
C23 C 0.69031(10) 0.6469(2) 0.18828(11) 0.0414(5) Uani 1 1 d . . . . .
H23 H 0.688739 0.655376 0.230411 0.050 Uiso 1 1 calc R U . . .
C19 C 0.57954(9) -0.0416(2) 0.15316(13) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.572965 -0.098826 0.183502 0.055 Uiso 1 1 calc R U . . .
C26 C 0.66615(11) 0.9208(3) -0.02770(12) 0.0504(6) Uani 1 1 d . . . . .
H26 H 0.656861 1.003095 -0.032234 0.060 Uiso 1 1 calc R U . . .
C3 C 0.38918(10) -0.2192(3) 0.12679(15) 0.0559(7) Uani 1 1 d . . . . .
H3 H 0.366094 -0.282003 0.120008 0.067 Uiso 1 1 calc R U . . .
C4 C 0.43556(10) -0.2314(3) 0.10397(16) 0.0605(8) Uani 1 1 d . . . . .
H4 H 0.443897 -0.302906 0.083142 0.073 Uiso 1 1 calc R U . . .
C15 C 0.56327(9) 0.0382(3) 0.05305(13) 0.0496(6) Uani 1 1 d . . . . .
H15 H 0.545452 0.035599 0.016084 0.059 Uiso 1 1 calc R U . . .
C21 C 0.70044(9) 0.5665(2) 0.09969(10) 0.0354(5) Uani 1 1 d . . . . .
H21 H 0.706951 0.510908 0.068572 0.042 Uiso 1 1 calc R U . . .
O2 O 0.31246(6) 0.00026(17) 0.20846(8) 0.0469(4) Uani 1 1 d . . . . .
C1 C 0.32403(9) -0.0980(2) 0.18328(11) 0.0380(5) Uani 1 1 d . U . . .
O1 O 0.29247(6) -0.18566(16) 0.17340(9) 0.0487(4) Uani 1 1 d . U . . .
C9 C 0.5356(5) -0.2418(9) 0.0471(5) 0.049(3) Uani 0.364(16) 1 d DG U P A 1
C10 C 0.5426(5) -0.2372(12) -0.0155(5) 0.099(5) Uani 0.364(16) 1 d G U P A 1
H10 H 0.534000 -0.166406 -0.037383 0.119 Uiso 0.364(16) 1 calc R U P A 1
C8 C 0.5625(5) -0.3382(15) -0.0453(6) 0.131(7) Uani 0.364(16) 1 d G U P A 1
H8 H 0.567184 -0.335123 -0.087199 0.157 Uiso 0.364(16) 1 calc R U P A 1
C12 C 0.5753(5) -0.4440(12) -0.0126(8) 0.096(5) Uani 0.364(16) 1 d G U P A 1
H12 H 0.588626 -0.511632 -0.032600 0.115 Uiso 0.364(16) 1 calc R U P A 1
C11 C 0.5683(5) -0.4487(9) 0.0499(8) 0.114(6) Uani 0.364(16) 1 d G U P A 1
H11 H 0.576883 -0.519425 0.071814 0.137 Uiso 0.364(16) 1 calc R U P A 1
C13 C 0.5484(5) -0.3476(10) 0.0798(6) 0.087(4) Uani 0.364(16) 1 d G U P A 1
H13 H 0.543699 -0.350709 0.121631 0.104 Uiso 0.364(16) 1 calc R U P A 1
C8A C 0.5430(3) -0.2813(6) 0.0065(4) 0.090(3) Uani 0.636(16) 1 d G U P A 2
H8A H 0.532757 -0.220577 -0.021120 0.108 Uiso 0.636(16) 1 calc R U P A 2
C13A C 0.5638(3) -0.3903(7) -0.0145(4) 0.112(4) Uani 0.636(16) 1 d G U P A 2
H13A H 0.567513 -0.402387 -0.056177 0.134 Uiso 0.636(16) 1 calc R U P A 2
C12A C 0.5790(2) -0.4811(5) 0.0267(5) 0.096(3) Uani 0.636(16) 1 d G U P A 2
H12A H 0.592964 -0.553982 0.012637 0.115 Uiso 0.636(16) 1 calc R U P A 2
C11A C 0.5735(2) -0.4630(5) 0.0889(5) 0.110(3) Uani 0.636(16) 1 d G U P A 2
H11A H 0.583660 -0.523768 0.116507 0.132 Uiso 0.636(16) 1 calc R U P A 2
C10A C 0.5526(2) -0.3541(5) 0.1099(4) 0.087(2) Uani 0.636(16) 1 d DG U P A 2
H10A H 0.548905 -0.341959 0.151565 0.105 Uiso 0.636(16) 1 calc R U P A 2
C9A C 0.5374(2) -0.2632(5) 0.0687(4) 0.055(2) Uani 0.636(16) 1 d DG U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 H5A 0.8505 . ?
O5 H5B 0.8499 . ?
Zn1 O1 1.9651(18) 3 ?
Zn1 O3 1.9665(16) . ?
Zn1 N2 2.0090(19) . ?
Zn1 N6 2.031(2) 6_566 ?
N4 C24 1.318(3) . ?
N4 C28 1.327(3) . ?
C24 C25 1.386(3) . ?
C24 N5 1.426(3) . ?
N3 C21 1.352(3) . ?
N3 C22 1.378(3) . ?
N3 C28 1.421(3) . ?
N5 C31 1.357(3) . ?
N5 C29 1.378(3) . ?
C28 C27 1.389(3) . ?
O3 C20 1.269(3) . ?
N1 C5 1.384(4) . ?
N1 C14 1.442(3) . ?
N1 C9 1.458(7) . ?
N1 C9A 1.458(4) . ?
C27 C26 1.376(4) . ?
C27 H27 0.9300 . ?
N2 C21 1.317(3) . ?
N2 C23 1.381(3) . ?
C2 C7 1.384(3) . ?
C2 C3 1.390(4) . ?
C2 C1 1.496(4) . ?
C18 C19 1.383(3) . ?
C18 C17 1.387(4) . ?
C18 H18 0.9300 . ?
N6 C31 1.306(3) . ?
N6 C30 1.383(3) . ?
C17 C16 1.395(4) . ?
C17 C20 1.504(3) . ?
C20 O4 1.228(3) . ?
C14 C15 1.366(4) . ?
C14 C19 1.397(4) . ?
C22 C23 1.343(3) . ?
C22 H22 0.9300 . ?
C31 H31 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C6 C7 1.376(4) . ?
C6 C5 1.388(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.415(4) . ?
C29 C30 1.349(3) . ?
C29 H29 0.9300 . ?
C16 C15 1.377(4) . ?
C16 H16 0.9300 . ?
C30 H30 0.9300 . ?
C7 H7 0.9300 . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
O2 C1 1.242(3) . ?
C1 O1 1.288(3) . ?
C9 C10 1.3900 . ?
C9 C13 1.3900 . ?
C10 C8 1.3900 . ?
C10 H10 0.9300 . ?
C8 C12 1.3900 . ?
C8 H8 0.9300 . ?
C12 C11 1.3900 . ?
C12 H12 0.9300 . ?
C11 C13 1.3900 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C8A C13A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9300 . ?
C13A C12A 1.3900 . ?
C13A H13A 0.9300 . ?
C12A C11A 1.3900 . ?
C12A H12A 0.9300 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9300 . ?
C10A C9A 1.3900 . ?
C10A H10A 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
H5A O5 H5B 109.4 . . ?
O1 Zn1 O3 105.83(7) 3 . ?
O1 Zn1 N2 120.04(8) 3 . ?
O3 Zn1 N2 111.25(7) . . ?
O1 Zn1 N6 114.07(8) 3 6_566 ?
O3 Zn1 N6 97.65(7) . 6_566 ?
N2 Zn1 N6 105.78(8) . 6_566 ?
C24 N4 C28 116.68(18) . . ?
N4 C24 C25 124.6(2) . . ?
N4 C24 N5 115.38(19) . . ?
C25 C24 N5 120.0(2) . . ?
C21 N3 C22 107.17(17) . . ?
C21 N3 C28 125.32(17) . . ?
C22 N3 C28 127.48(18) . . ?
C31 N5 C29 107.05(19) . . ?
C31 N5 C24 126.46(19) . . ?
C29 N5 C24 126.32(19) . . ?
N4 C28 C27 124.3(2) . . ?
N4 C28 N3 115.37(18) . . ?
C27 C28 N3 120.3(2) . . ?
C20 O3 Zn1 115.01(15) . . ?
C5 N1 C14 120.2(2) . . ?
C5 N1 C9 126.8(5) . . ?
C14 N1 C9 113.0(5) . . ?
C5 N1 C9A 119.9(3) . . ?
C14 N1 C9A 115.8(3) . . ?
C26 C27 C28 117.0(2) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C21 N2 C23 105.77(19) . . ?
C21 N2 Zn1 126.62(16) . . ?
C23 N2 Zn1 127.13(15) . . ?
C7 C2 C3 117.3(2) . . ?
C7 C2 C1 119.4(2) . . ?
C3 C2 C1 123.2(2) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C31 N6 C30 106.32(19) . . ?
C31 N6 Zn1 122.36(15) . 6_565 ?
C30 N6 Zn1 131.14(16) . 6_565 ?
C18 C17 C16 119.2(2) . . ?
C18 C17 C20 120.8(2) . . ?
C16 C17 C20 120.1(2) . . ?
O4 C20 O3 123.9(2) . . ?
O4 C20 C17 120.5(2) . . ?
O3 C20 C17 115.6(2) . . ?
C15 C14 C19 119.5(2) . . ?
C15 C14 N1 120.8(2) . . ?
C19 C14 N1 119.7(3) . . ?
C23 C22 N3 106.2(2) . . ?
C23 C22 H22 126.9 . . ?
N3 C22 H22 126.9 . . ?
N6 C31 N5 111.0(2) . . ?
N6 C31 H31 124.5 . . ?
N5 C31 H31 124.5 . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C5 C6 121.2(2) . . ?
N1 C5 C4 121.5(2) . . ?
C6 C5 C4 117.3(3) . . ?
C30 C29 N5 106.2(2) . . ?
C30 C29 H29 126.9 . . ?
N5 C29 H29 126.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C29 C30 N6 109.4(2) . . ?
C29 C30 H30 125.3 . . ?
N6 C30 H30 125.3 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C22 C23 N2 109.9(2) . . ?
C22 C23 H23 125.0 . . ?
N2 C23 H23 125.0 . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N2 C21 N3 110.93(19) . . ?
N2 C21 H21 124.5 . . ?
N3 C21 H21 124.5 . . ?
O2 C1 O1 122.3(2) . . ?
O2 C1 C2 120.5(2) . . ?
O1 C1 C2 117.1(2) . . ?
C1 O1 Zn1 105.63(16) . 3_445 ?
C10 C9 C13 120.0 . . ?
C10 C9 N1 127.5(6) . . ?
C13 C9 N1 112.4(6) . . ?
C9 C10 C8 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
C12 C8 C10 120.0 . . ?
C12 C8 H8 120.0 . . ?
C10 C8 H8 120.0 . . ?
C8 C12 C11 120.0 . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C11 C12 120.0 . . ?
C13 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C13 C9 120.0 . . ?
C11 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C13A C12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A N1 124.3(4) . . ?
C8A C9A N1 115.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N4 C24 C25 0.9(3) . . . . ?
C28 N4 C24 N5 178.06(18) . . . . ?
N4 C24 N5 C31 178.2(2) . . . . ?
C25 C24 N5 C31 -4.5(4) . . . . ?
N4 C24 N5 C29 -7.2(3) . . . . ?
C25 C24 N5 C29 170.2(2) . . . . ?
C24 N4 C28 C27 -0.3(3) . . . . ?
C24 N4 C28 N3 -179.98(18) . . . . ?
C21 N3 C28 N4 -0.9(3) . . . . ?
C22 N3 C28 N4 177.0(2) . . . . ?
C21 N3 C28 C27 179.4(2) . . . . ?
C22 N3 C28 C27 -2.7(3) . . . . ?
N4 C28 C27 C26 -0.1(4) . . . . ?
N3 C28 C27 C26 179.5(2) . . . . ?
C19 C18 C17 C16 1.3(4) . . . . ?
C19 C18 C17 C20 -177.6(2) . . . . ?
Zn1 O3 C20 O4 4.3(3) . . . . ?
Zn1 O3 C20 C17 -175.52(15) . . . . ?
C18 C17 C20 O4 165.0(3) . . . . ?
C16 C17 C20 O4 -13.9(4) . . . . ?
C18 C17 C20 O3 -15.1(3) . . . . ?
C16 C17 C20 O3 165.9(2) . . . . ?
C5 N1 C14 C15 -103.8(3) . . . . ?
C9 N1 C14 C15 76.1(6) . . . . ?
C9A N1 C14 C15 98.9(5) . . . . ?
C5 N1 C14 C19 76.2(4) . . . . ?
C9 N1 C14 C19 -103.9(6) . . . . ?
C9A N1 C14 C19 -81.1(5) . . . . ?
C21 N3 C22 C23 0.1(3) . . . . ?
C28 N3 C22 C23 -178.1(2) . . . . ?
C30 N6 C31 N5 0.2(3) . . . . ?
Zn1 N6 C31 N5 -175.49(15) 6_565 . . . ?
C29 N5 C31 N6 -0.9(3) . . . . ?
C24 N5 C31 N6 174.6(2) . . . . ?
N4 C24 C25 C26 -1.0(4) . . . . ?
N5 C24 C25 C26 -178.1(2) . . . . ?
C14 N1 C5 C6 4.3(5) . . . . ?
C9 N1 C5 C6 -175.6(7) . . . . ?
C9A N1 C5 C6 160.7(4) . . . . ?
C14 N1 C5 C4 -177.3(3) . . . . ?
C9 N1 C5 C4 2.8(8) . . . . ?
C9A N1 C5 C4 -20.9(6) . . . . ?
C7 C6 C5 N1 177.5(3) . . . . ?
C7 C6 C5 C4 -0.9(4) . . . . ?
C31 N5 C29 C30 1.3(3) . . . . ?
C24 N5 C29 C30 -174.3(2) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C20 C17 C16 C15 178.6(2) . . . . ?
N5 C29 C30 N6 -1.2(3) . . . . ?
C31 N6 C30 C29 0.6(3) . . . . ?
Zn1 N6 C30 C29 175.78(18) 6_565 . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C1 C2 C7 C6 -176.4(2) . . . . ?
N3 C22 C23 N2 0.0(3) . . . . ?
C21 N2 C23 C22 0.0(3) . . . . ?
Zn1 N2 C23 C22 172.33(17) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C15 C14 C19 C18 -0.8(4) . . . . ?
N1 C14 C19 C18 179.2(2) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C4 177.4(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
N1 C5 C4 C3 -176.4(3) . . . . ?
C6 C5 C4 C3 2.0(5) . . . . ?
C19 C14 C15 C16 1.8(4) . . . . ?
N1 C14 C15 C16 -178.2(2) . . . . ?
C17 C16 C15 C14 -1.1(4) . . . . ?
C23 N2 C21 N3 0.1(3) . . . . ?
Zn1 N2 C21 N3 -172.32(14) . . . . ?
C22 N3 C21 N2 -0.1(3) . . . . ?
C28 N3 C21 N2 178.13(19) . . . . ?
C7 C2 C1 O2 2.2(4) . . . . ?
C3 C2 C1 O2 -174.3(3) . . . . ?
C7 C2 C1 O1 178.9(2) . . . . ?
C3 C2 C1 O1 2.4(4) . . . . ?
O2 C1 O1 Zn1 6.9(3) . . . 3_445 ?
C2 C1 O1 Zn1 -169.80(17) . . . 3_445 ?
C5 N1 C9 C10 106.7(9) . . . . ?
C14 N1 C9 C10 -73.3(9) . . . . ?
C5 N1 C9 C13 -76.2(8) . . . . ?
C14 N1 C9 C13 103.8(7) . . . . ?
C13 C9 C10 C8 0.0 . . . . ?
N1 C9 C10 C8 176.9(11) . . . . ?
C9 C10 C8 C12 0.0 . . . . ?
C10 C8 C12 C11 0.0 . . . . ?
C8 C12 C11 C13 0.0 . . . . ?
C12 C11 C13 C9 0.0 . . . . ?
C10 C9 C13 C11 0.0 . . . . ?
N1 C9 C13 C11 -177.3(9) . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C11A C10A C9A N1 -176.7(6) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
C13A C8A C9A N1 177.0(5) . . . . ?
C5 N1 C9A C10A -69.5(5) . . . . ?
C14 N1 C9A C10A 87.9(5) . . . . ?
C5 N1 C9A C8A 113.6(4) . . . . ?
C14 N1 C9A C8A -89.0(4) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_AHU-TW1
_database_code_depnum_ccdc_archive 'CCDC 1526045'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N6 O4.50 Zn'
_chemical_formula_weight         616.92

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+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                   26.9949(19)
_cell_length_b                   10.8305(7)
_cell_length_c                   21.8868(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.7250(10)
_cell_angle_gamma                90
_cell_volume                     6396.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8797
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
'The Rint before and after absorption are 0.0296 and 0.0292, respectively'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22134
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5626
_reflns_number_gt                4772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0795P)²+2.5441P] 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         5626
_refine_ls_number_parameters     415
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.239
_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 0.22764(2) 0.88015(3) 0.19632(2) 0.03138(14) Uani 1 1 d . . . . .
N3 N 0.18680(8) 1.1848(2) 0.09152(9) 0.0312(5) Uani 1 1 d . . . . .
O3 O 0.17859(8) 0.74656(19) 0.18479(9) 0.0443(5) Uani 1 1 d . . . . .
N4 N 0.19417(8) 1.1769(2) -0.01365(10) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.20200(8) 1.0383(2) 0.15898(10) 0.0345(5) Uani 1 1 d . . . . .
C24 C 0.18228(9) 1.2453(2) 0.03375(11) 0.0313(6) Uani 1 1 d . . . . .
C23 C 0.20036(10) 1.0657(3) 0.10020(12) 0.0337(6) Uani 1 1 d . . . . .
H23 H 0.207538 1.010696 0.069050 0.040 Uiso 1 1 calc R U . . .
C19 C 0.12403(10) 0.6342(2) 0.11972(14) 0.0352(6) Uani 1 1 d . . . . .
C22 C 0.17936(11) 1.2353(3) 0.14850(12) 0.0418(7) Uani 1 1 d . . . . .
H22 H 0.169753 1.315757 0.157096 0.050 Uiso 1 1 calc R U . . .
C11 C -0.02977(11) 0.3634(3) 0.11239(16) 0.0429(7) Uani 1 1 d . . . . .
C14 C 0.09747(12) 0.6287(3) 0.06442(15) 0.0441(7) Uani 1 1 d . . . . .
H14 H 0.103796 0.685713 0.033869 0.053 Uiso 1 1 calc R U . . .
C28 C 0.19062(10) 1.2310(2) -0.06797(12) 0.0326(6) Uani 1 1 d . . . . .
C18 C 0.11426(10) 0.5482(3) 0.16500(13) 0.0378(6) Uani 1 1 d . . . . .
H18 H 0.131391 0.551704 0.202464 0.045 Uiso 1 1 calc R U . . .
N1 N 0.01673(9) 0.3564(3) 0.08674(15) 0.0535(8) Uani 1 1 d . . . . .
C25 C 0.16724(12) 1.3669(3) 0.03051(14) 0.0441(7) Uani 1 1 d . . . . .
H25 H 0.159542 1.411421 0.065309 0.053 Uiso 1 1 calc R U . . .
C21 C 0.18886(11) 1.1444(3) 0.18892(13) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.186842 1.152182 0.231090 0.049 Uiso 1 1 calc R U . . .
O4 O 0.18032(11) 0.7864(3) 0.08571(11) 0.0760(8) Uani 1 1 d . . . . .
C16 C 0.05268(10) 0.4518(3) 0.09877(15) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.16342(11) 0.7302(3) 0.13004(14) 0.0410(7) Uani 1 1 d . . . . .
C27 C 0.17584(13) 1.3518(3) -0.07752(14) 0.0480(8) Uani 1 1 d . . . . .
H27 H 0.173886 1.385841 -0.116527 0.058 Uiso 1 1 calc R U . . .
C15 C 0.06163(11) 0.5387(3) 0.05448(15) 0.0474(8) Uani 1 1 d . . . . .
H15 H 0.043501 0.537001 0.017677 0.057 Uiso 1 1 calc R U . . .
C17 C 0.07892(11) 0.4573(3) 0.15417(15) 0.0449(7) Uani 1 1 d . . . . .
H17 H 0.072758 0.399325 0.184367 0.054 Uiso 1 1 calc R U . . .
C12 C -0.06499(12) 0.2694(3) 0.10317(17) 0.0542(9) Uani 1 1 d . . . . .
H12 H -0.056771 0.199110 0.081242 0.065 Uiso 1 1 calc R U . . .
C26 C 0.16419(14) 1.4192(3) -0.02687(15) 0.0546(9) Uani 1 1 d . . . . .
H26 H 0.154133 1.500921 -0.031301 0.066 Uiso 1 1 calc R U . . .
C10 C -0.04344(11) 0.4682(3) 0.14547(15) 0.0450(7) Uani 1 1 d . . . . .
H10 H -0.020781 0.531821 0.152034 0.054 Uiso 1 1 calc R U . . .
C6 C 0.03598(12) 0.2410(4) 0.0645(2) 0.0658(11) Uani 1 1 d . . . . .
C2 C 0.0647(3) 0.1160(8) -0.0190(4) 0.135(3) Uani 1 1 d . . . . .
H2 H 0.069961 0.104577 -0.060392 0.162 Uiso 1 1 calc R U . . .
C4 C 0.0701(2) 0.0374(6) 0.0805(4) 0.125(2) Uani 1 1 d . U . . .
H4 H 0.079190 -0.027505 0.106370 0.150 Uiso 1 1 calc R U . . .
C5 C 0.04883(19) 0.1482(5) 0.1048(3) 0.1048(19) Uani 1 1 d . . . . .
H5 H 0.043922 0.156823 0.146417 0.126 Uiso 1 1 calc R U . . .
C1 C 0.04351(19) 0.2276(5) 0.0031(3) 0.0994(17) Uani 1 1 d . . . . .
H1 H 0.034882 0.290843 -0.023938 0.119 Uiso 1 1 calc R U . . .
N5 N 0.20465(8) 1.1566(2) -0.11833(10) 0.0338(5) Uani 1 1 d . . . . .
C9 C -0.09050(11) 0.4773(3) 0.16840(14) 0.0421(7) Uani 1 1 d . . . . .
H9 H -0.098958 0.547509 0.190217 0.051 Uiso 1 1 calc R U . . .
C31 C 0.22509(12) 1.0394(3) -0.11514(13) 0.0434(7) Uani 1 1 d . . . . .
H31 H 0.230548 0.991978 -0.080158 0.052 Uiso 1 1 calc R U . . .
C29 C 0.20304(10) 1.1894(3) -0.17760(12) 0.0347(6) Uani 1 1 d . . . . .
H29 H 0.190586 1.264145 -0.192295 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0765(2) 0.0292(7) 0.0216(4) 0.124(2) Uani 1 1 d . U . . .
H3 H 0.090444 -0.043244 0.007043 0.148 Uiso 1 1 calc R U . . .
N6 N 0.22134(9) 1.1022(2) -0.21210(10) 0.0364(5) Uani 1 1 d . . . . .
C8 C -0.12557(10) 0.3840(3) 0.15965(14) 0.0376(7) Uani 1 1 d . . . . .
C7 C -0.17679(10) 0.4015(3) 0.18202(13) 0.0367(6) Uani 1 1 d . . . . .
C30 C 0.23543(12) 1.0080(3) -0.17274(13) 0.0443(7) Uani 1 1 d . . . . .
H30 H 0.249891 0.934053 -0.184374 0.053 Uiso 1 1 calc R U . . .
C13 C -0.11184(11) 0.2804(3) 0.12649(17) 0.0508(8) Uani 1 1 d . . . . .
H13 H -0.134700 0.217249 0.119862 0.061 Uiso 1 1 calc R U . . .
O2 O -0.18801(7) 0.4990(2) 0.20810(10) 0.0463(5) Uani 1 1 d . . . . .
O1 O -0.20816(7) 0.3151(2) 0.17191(10) 0.0474(5) Uani 1 1 d . . . . .
O1W O 0.0860(11) 0.798(3) 0.2635(14) 0.095(5) Uani 0.125 1 d . U P A 1
O2W O 0.0429(13) 0.800(3) 0.2634(16) 0.106(5) Uani 0.125 1 d . U P B 2
O3W O 0.0808(11) 0.920(3) 0.2778(14) 0.097(5) Uani 0.125 1 d . U P C 3
O4W O 0.0704(13) 0.837(3) 0.2942(17) 0.104(5) Uani 0.125 1 d . U P D 4


_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 1.960(2) 3 ?
Zn1 O3 1.972(2) . ?
Zn1 N2 2.012(2) . ?
Zn1 N6 2.026(2) 6_576 ?
N3 C23 1.353(4) . ?
N3 C22 1.382(3) . ?
N3 C24 1.426(3) . ?
O3 C20 1.267(4) . ?
N4 C24 1.322(3) . ?
N4 C28 1.326(3) . ?
N2 C23 1.320(3) . ?
N2 C21 1.375(4) . ?
C24 C25 1.380(4) . ?
C23 H23 0.9300 . ?
C19 C14 1.389(4) . ?
C19 C18 1.391(4) . ?
C19 C20 1.499(4) . ?
C22 C21 1.343(4) . ?
C22 H22 0.9300 . ?
C11 N1 1.392(4) . ?
C11 C10 1.401(4) . ?
C11 C12 1.404(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C28 C27 1.382(4) . ?
C28 N5 1.426(3) . ?
C18 C17 1.387(4) . ?
C18 H18 0.9300 . ?
N1 C16 1.436(4) . ?
N1 C6 1.443(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C21 H21 0.9300 . ?
O4 C20 1.244(4) . ?
C16 C15 1.378(5) . ?
C16 C17 1.387(4) . ?
C27 C26 1.372(4) . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C10 C9 1.383(4) . ?
C10 H10 0.9300 . ?
C6 C1 1.373(6) . ?
C6 C5 1.374(7) . ?
C2 C3 1.326(10) . ?
C2 C1 1.428(8) . ?
C2 H2 0.9300 . ?
C4 C3 1.310(10) . ?
C4 C5 1.439(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
N5 C29 1.345(3) . ?
N5 C31 1.385(4) . ?
C9 C8 1.394(4) . ?
C9 H9 0.9300 . ?
C31 C30 1.343(4) . ?
C31 H31 0.9300 . ?
C29 N6 1.314(3) . ?
C29 H29 0.9300 . ?
C3 H3 0.9300 . ?
N6 C30 1.381(4) . ?
C8 C13 1.392(4) . ?
C8 C7 1.493(4) . ?
C7 O2 1.242(4) . ?
C7 O1 1.277(3) . ?
C30 H30 0.9300 . ?
C13 H13 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 O3 107.28(9) 3 . ?
O1 Zn1 N2 119.45(9) 3 . ?
O3 Zn1 N2 110.57(9) . . ?
O1 Zn1 N6 113.88(10) 3 6_576 ?
O3 Zn1 N6 96.87(9) . 6_576 ?
N2 Zn1 N6 106.48(9) . 6_576 ?
C23 N3 C22 107.3(2) . . ?
C23 N3 C24 125.3(2) . . ?
C22 N3 C24 127.4(2) . . ?
C20 O3 Zn1 114.85(18) . . ?
C24 N4 C28 116.3(2) . . ?
C23 N2 C21 106.0(2) . . ?
C23 N2 Zn1 126.04(19) . . ?
C21 N2 Zn1 127.49(18) . . ?
N4 C24 C25 124.9(2) . . ?
N4 C24 N3 115.0(2) . . ?
C25 C24 N3 120.1(2) . . ?
N2 C23 N3 110.6(2) . . ?
N2 C23 H23 124.7 . . ?
N3 C23 H23 124.7 . . ?
C14 C19 C18 119.2(3) . . ?
C14 C19 C20 120.4(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C22 N3 105.9(2) . . ?
C21 C22 H22 127.0 . . ?
N3 C22 H22 127.0 . . ?
N1 C11 C10 120.5(3) . . ?
N1 C11 C12 121.2(3) . . ?
C10 C11 C12 118.3(3) . . ?
C15 C14 C19 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C19 C14 H14 119.8 . . ?
N4 C28 C27 124.5(2) . . ?
N4 C28 N5 115.5(2) . . ?
C27 C28 N5 120.0(2) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C11 N1 C16 119.9(2) . . ?
C11 N1 C6 121.4(3) . . ?
C16 N1 C6 115.9(2) . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C22 C21 N2 110.2(2) . . ?
C22 C21 H21 124.9 . . ?
N2 C21 H21 124.9 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 N1 119.6(3) . . ?
C17 C16 N1 121.0(3) . . ?
O4 C20 O3 123.6(3) . . ?
O4 C20 C19 119.8(3) . . ?
O3 C20 C19 116.6(3) . . ?
C26 C27 C28 117.0(3) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 N1 119.2(4) . . ?
C5 C6 N1 120.2(4) . . ?
C3 C2 C1 117.7(7) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C6 C1 C2 119.6(7) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C29 N5 C31 107.0(2) . . ?
C29 N5 C28 126.5(2) . . ?
C31 N5 C28 126.4(2) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C30 C31 N5 106.2(2) . . ?
C30 C31 H31 126.9 . . ?
N5 C31 H31 126.9 . . ?
N6 C29 N5 111.2(2) . . ?
N6 C29 H29 124.4 . . ?
N5 C29 H29 124.4 . . ?
C4 C3 C2 125.1(7) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C29 N6 C30 105.9(2) . . ?
C29 N6 Zn1 123.02(19) . 6_575 ?
C30 N6 Zn1 131.05(18) . 6_575 ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C7 122.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
O2 C7 O1 122.2(3) . . ?
O2 C7 C8 120.0(3) . . ?
O1 C7 C8 117.8(3) . . ?
C31 C30 N6 109.7(3) . . ?
C31 C30 H30 125.1 . . ?
N6 C30 H30 125.1 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C7 O1 Zn1 106.05(18) . 3_445 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N4 C24 C25 -0.7(4) . . . . ?
C28 N4 C24 N3 -179.6(2) . . . . ?
C23 N3 C24 N4 -2.2(4) . . . . ?
C22 N3 C24 N4 176.4(2) . . . . ?
C23 N3 C24 C25 178.8(3) . . . . ?
C22 N3 C24 C25 -2.5(4) . . . . ?
C21 N2 C23 N3 0.1(3) . . . . ?
Zn1 N2 C23 N3 -172.41(17) . . . . ?
C22 N3 C23 N2 -0.1(3) . . . . ?
C24 N3 C23 N2 178.7(2) . . . . ?
C23 N3 C22 C21 0.1(3) . . . . ?
C24 N3 C22 C21 -178.7(3) . . . . ?
C18 C19 C14 C15 0.1(4) . . . . ?
C20 C19 C14 C15 178.9(3) . . . . ?
C24 N4 C28 C27 0.4(4) . . . . ?
C24 N4 C28 N5 178.7(2) . . . . ?
C14 C19 C18 C17 1.0(4) . . . . ?
C20 C19 C18 C17 -177.8(3) . . . . ?
C10 C11 N1 C16 5.7(5) . . . . ?
C12 C11 N1 C16 -177.7(3) . . . . ?
C10 C11 N1 C6 166.1(4) . . . . ?
C12 C11 N1 C6 -17.3(6) . . . . ?
N4 C24 C25 C26 0.6(5) . . . . ?
N3 C24 C25 C26 179.5(3) . . . . ?
N3 C22 C21 N2 -0.1(3) . . . . ?
C23 N2 C21 C22 0.0(3) . . . . ?
Zn1 N2 C21 C22 172.3(2) . . . . ?
C11 N1 C16 C15 -103.7(4) . . . . ?
C6 N1 C16 C15 94.8(4) . . . . ?
C11 N1 C16 C17 76.8(4) . . . . ?
C6 N1 C16 C17 -84.6(4) . . . . ?
Zn1 O3 C20 O4 5.3(4) . . . . ?
Zn1 O3 C20 C19 -176.74(18) . . . . ?
C14 C19 C20 O4 -16.3(4) . . . . ?
C18 C19 C20 O4 162.5(3) . . . . ?
C14 C19 C20 O3 165.6(3) . . . . ?
C18 C19 C20 O3 -15.5(4) . . . . ?
N4 C28 C27 C26 0.0(5) . . . . ?
N5 C28 C27 C26 -178.2(3) . . . . ?
C17 C16 C15 C14 1.8(4) . . . . ?
N1 C16 C15 C14 -177.6(3) . . . . ?
C19 C14 C15 C16 -1.6(5) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
N1 C16 C17 C18 178.7(3) . . . . ?
N1 C11 C12 C13 -176.9(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C28 C27 C26 C25 -0.1(6) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
N1 C11 C10 C9 176.9(3) . . . . ?
C12 C11 C10 C9 0.2(5) . . . . ?
C11 N1 C6 C1 114.4(4) . . . . ?
C16 N1 C6 C1 -84.4(4) . . . . ?
C11 N1 C6 C5 -68.7(5) . . . . ?
C16 N1 C6 C5 92.4(4) . . . . ?
C1 C6 C5 C4 -0.2(7) . . . . ?
N1 C6 C5 C4 -177.0(4) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C5 C6 C1 C2 0.3(7) . . . . ?
N1 C6 C1 C2 177.1(4) . . . . ?
C3 C2 C1 C6 -0.3(9) . . . . ?
N4 C28 N5 C29 178.1(3) . . . . ?
C27 C28 N5 C29 -3.5(4) . . . . ?
N4 C28 N5 C31 -5.7(4) . . . . ?
C27 C28 N5 C31 172.7(3) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C29 N5 C31 C30 0.8(3) . . . . ?
C28 N5 C31 C30 -175.9(3) . . . . ?
C31 N5 C29 N6 -0.6(3) . . . . ?
C28 N5 C29 N6 176.2(2) . . . . ?
C5 C4 C3 C2 -0.3(11) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
N5 C29 N6 C30 0.1(3) . . . . ?
N5 C29 N6 Zn1 -177.69(18) . . . 6_575 ?
C10 C9 C8 C13 -0.4(5) . . . . ?
C10 C9 C8 C7 -176.3(3) . . . . ?
C13 C8 C7 O2 -175.5(3) . . . . ?
C9 C8 C7 O2 0.2(4) . . . . ?
C13 C8 C7 O1 2.7(4) . . . . ?
C9 C8 C7 O1 178.5(3) . . . . ?
N5 C31 C30 N6 -0.8(4) . . . . ?
C29 N6 C30 C31 0.4(4) . . . . ?
Zn1 N6 C30 C31 178.0(2) 6_575 . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
C7 C8 C13 C12 176.2(3) . . . . ?
O2 C7 O1 Zn1 6.4(3) . . . 3_445 ?
C8 C7 O1 Zn1 -171.8(2) . . . 3_445 ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.083



