# 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_353-3Mn
_database_code_depnum_ccdc_archive 'CCDC 1876103'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Mn N2 O14'
_chemical_formula_weight         663.40

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'
Mn Mn 0.3368 0.7283 '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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

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

_cell_length_a                   16.6320(9)
_cell_length_b                   22.3932(9)
_cell_length_c                   14.7748(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5502.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5891
_cell_measurement_theta_min      3.291
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   0.857
_exptl_transmission_factor_max   0.889
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.560
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5891
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2443
_reflns_number_gt                1724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0320P)²+3.9972P] 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         2443
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.27173(4) 0.2500 0.2500 0.0282(2) Uani 1 2 d S T P . .
O1 O 0.31835(16) 0.31909(9) 0.50710(15) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.28225(14) 0.31036(8) 0.36249(15) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.31791(14) 0.05118(11) 0.3764(3) 0.0882(13) Uani 1 1 d . . . . .
O4 O 0.33861(15) -0.04395(10) 0.3614(3) 0.0869(13) Uani 1 1 d . . . . .
H4 H 0.2932 -0.0466 0.3810 0.130 Uiso 1 1 d R U . . .
O5 O 0.70232(13) -0.08772(9) 0.3760(2) 0.0523(8) Uani 1 1 d . . . . .
H5 H 0.7205 -0.1192 0.3781 0.078 Uiso 1 1 d R U . . .
O6 O 0.59569(15) -0.13251(10) 0.31344(18) 0.0484(7) Uani 1 1 d . . . . .
O7 O 0.17805(16) 0.30216(11) 0.18762(17) 0.0605(8) Uani 1 1 d . . . . .
H1W H 0.1648 0.3275 0.2173 0.091 Uiso 1 1 d R U . . .
H2W H 0.1855 0.3062 0.1367 0.091 Uiso 1 1 d R U . . .
N1 N 0.36156(16) 0.20688(10) 0.34457(17) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.3185(2) 0.29254(13) 0.4343(2) 0.0298(8) Uani 1 1 d . . . . .
C2 C 0.36625(19) 0.23466(12) 0.4254(2) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.4007(2) 0.15530(13) 0.3345(2) 0.0349(8) Uani 1 1 d . . . . .
H3 H 0.3964 0.1356 0.2794 0.042 Uiso 1 1 calc R U . . .
C4 C 0.44772(19) 0.12932(13) 0.4019(2) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.4552(2) 0.16056(14) 0.4826(2) 0.0375(9) Uani 1 1 d . . . . .
H5A H 0.4887 0.1464 0.5283 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4122(2) 0.21329(13) 0.4946(2) 0.0358(8) Uani 1 1 d . . . . .
H6 H 0.4148 0.2338 0.5493 0.043 Uiso 1 1 calc R U . . .
C7 C 0.49071(19) 0.07111(12) 0.3886(2) 0.0305(8) Uani 1 1 d . . . . .
C8 C 0.45257(18) 0.01677(13) 0.3703(2) 0.0293(7) Uani 1 1 d . . . . .
C9 C 0.3636(2) 0.01013(14) 0.3681(3) 0.0365(8) Uani 1 1 d . . . . .
C10 C 0.49880(19) -0.03434(13) 0.3580(2) 0.0297(7) Uani 1 1 d . . . . .
H10 H 0.4733 -0.0702 0.3441 0.036 Uiso 1 1 calc R U . . .
C11 C 0.58175(19) -0.03334(13) 0.3658(2) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.6280(2) -0.08970(14) 0.3483(2) 0.0353(8) Uani 1 1 d . . . . .
C13 C 0.6195(2) 0.01976(13) 0.3878(3) 0.0400(9) Uani 1 1 d . . . . .
H13 H 0.6750 0.0211 0.3951 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5736(2) 0.07123(14) 0.3991(3) 0.0411(9) Uani 1 1 d . . . . .
H14 H 0.5993 0.1068 0.4141 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.149(2) 3 ?
Mn1 O2 2.149(2) . ?
Mn1 O7 2.154(2) . ?
Mn1 O7 2.154(2) 3 ?
Mn1 N1 2.262(3) 3 ?
Mn1 N1 2.262(3) . ?
O1 C1 1.229(4) . ?
O2 C1 1.284(4) . ?
O3 C9 1.199(4) . ?
O4 C9 1.284(4) . ?
O4 H4 0.8105 . ?
O5 C12 1.302(4) . ?
O5 H5 0.7679 . ?
O6 C12 1.214(4) . ?
O7 H1W 0.7506 . ?
O7 H2W 0.7678 . ?
N1 C3 1.334(4) . ?
N1 C2 1.349(4) . ?
C1 C2 1.525(4) . ?
C2 C6 1.364(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 C7 1.500(4) . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C14 1.388(4) . ?
C7 C8 1.399(4) . ?
C8 C10 1.391(4) . ?
C8 C9 1.487(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.384(4) . ?
C11 C12 1.501(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 H14 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
O2 Mn1 O2 170.66(13) 3 . ?
O2 Mn1 O7 93.96(9) 3 . ?
O2 Mn1 O7 92.79(9) . . ?
O2 Mn1 O7 92.79(9) 3 3 ?
O2 Mn1 O7 93.96(9) . 3 ?
O7 Mn1 O7 87.36(15) . 3 ?
O2 Mn1 N1 74.75(8) 3 3 ?
O2 Mn1 N1 98.94(9) . 3 ?
O7 Mn1 N1 88.97(10) . 3 ?
O7 Mn1 N1 166.74(9) 3 3 ?
O2 Mn1 N1 98.94(9) 3 . ?
O2 Mn1 N1 74.75(8) . . ?
O7 Mn1 N1 166.74(9) . . ?
O7 Mn1 N1 88.97(10) 3 . ?
N1 Mn1 N1 97.32(13) 3 . ?
C1 O2 Mn1 118.80(18) . . ?
C9 O4 H4 110.1 . . ?
C12 O5 H5 110.7 . . ?
Mn1 O7 H1W 111.9 . . ?
Mn1 O7 H2W 111.4 . . ?
H1W O7 H2W 122.1 . . ?
C3 N1 C2 118.0(3) . . ?
C3 N1 Mn1 128.6(2) . . ?
C2 N1 Mn1 112.85(19) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 115.9(3) . . ?
N1 C2 C6 122.3(3) . . ?
N1 C2 C1 116.0(3) . . ?
C6 C2 C1 121.7(3) . . ?
N1 C3 C4 123.8(3) . . ?
N1 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C7 120.5(3) . . ?
C3 C4 C7 122.5(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C2 C6 C5 119.4(3) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C14 C7 C8 118.3(3) . . ?
C14 C7 C4 117.2(3) . . ?
C8 C7 C4 124.4(3) . . ?
C10 C8 C7 119.4(3) . . ?
C10 C8 C9 117.7(3) . . ?
C7 C8 C9 122.8(3) . . ?
O3 C9 O4 121.7(3) . . ?
O3 C9 C8 123.5(3) . . ?
O4 C9 C8 114.7(3) . . ?
C11 C10 C8 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C13 C11 C10 119.1(3) . . ?
C13 C11 C12 122.0(3) . . ?
C10 C11 C12 118.9(3) . . ?
O6 C12 O5 125.5(3) . . ?
O6 C12 C11 120.6(3) . . ?
O5 C12 C11 113.8(3) . . ?
C11 C13 C14 119.4(3) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C7 C14 C13 122.0(3) . . ?
C7 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?

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
Mn1 O2 C1 O1 -168.8(3) . . . . ?
Mn1 O2 C1 C2 12.6(4) . . . . ?
C3 N1 C2 C6 3.1(5) . . . . ?
Mn1 N1 C2 C6 175.0(2) . . . . ?
C3 N1 C2 C1 -178.3(3) . . . . ?
Mn1 N1 C2 C1 -6.5(3) . . . . ?
O1 C1 C2 N1 177.8(3) . . . . ?
O2 C1 C2 N1 -3.4(4) . . . . ?
O1 C1 C2 C6 -3.6(5) . . . . ?
O2 C1 C2 C6 175.1(3) . . . . ?
C2 N1 C3 C4 -1.7(5) . . . . ?
Mn1 N1 C3 C4 -172.1(2) . . . . ?
N1 C3 C4 C5 -1.9(5) . . . . ?
N1 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 C6 4.1(5) . . . . ?
C7 C4 C5 C6 -177.5(3) . . . . ?
N1 C2 C6 C5 -0.9(5) . . . . ?
C1 C2 C6 C5 -179.3(3) . . . . ?
C4 C5 C6 C2 -2.8(5) . . . . ?
C5 C4 C7 C14 -56.9(5) . . . . ?
C3 C4 C7 C14 121.4(4) . . . . ?
C5 C4 C7 C8 120.3(4) . . . . ?
C3 C4 C7 C8 -61.4(5) . . . . ?
C14 C7 C8 C10 -3.7(5) . . . . ?
C4 C7 C8 C10 179.1(3) . . . . ?
C14 C7 C8 C9 172.9(3) . . . . ?
C4 C7 C8 C9 -4.3(5) . . . . ?
C10 C8 C9 O3 -178.7(4) . . . . ?
C7 C8 C9 O3 4.7(6) . . . . ?
C10 C8 C9 O4 4.8(5) . . . . ?
C7 C8 C9 O4 -171.8(3) . . . . ?
C7 C8 C10 C11 1.8(5) . . . . ?
C9 C8 C10 C11 -175.0(3) . . . . ?
C8 C10 C11 C13 1.0(5) . . . . ?
C8 C10 C11 C12 -177.8(3) . . . . ?
C13 C11 C12 O6 -166.5(3) . . . . ?
C10 C11 C12 O6 12.3(5) . . . . ?
C13 C11 C12 O5 15.3(5) . . . . ?
C10 C11 C12 O5 -165.9(3) . . . . ?
C10 C11 C13 C14 -1.8(5) . . . . ?
C12 C11 C13 C14 177.0(3) . . . . ?
C8 C7 C14 C13 3.0(6) . . . . ?
C4 C7 C14 C13 -179.6(3) . . . . ?
C11 C13 C14 C7 -0.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H2W O1 0.77 1.94 2.695(3) 168.6 15
O7 H1W O6 0.75 2.03 2.734(3) 155.0 5_455
O5 H5 O2 0.77 1.90 2.649(3) 166.4 5_545
O4 H4 O3 0.81 1.85 2.618(3) 157.0 6_545
O4 H4 O3 0.81 1.85 2.618(3) 157.0 6_545
O5 H5 O2 0.77 1.90 2.649(3) 166.4 5_545
O7 H1W O6 0.75 2.03 2.734(3) 155.0 5_455
O7 H2W O1 0.77 1.94 2.695(3) 168.6 15
O4 H4 O3 0.81 1.85 2.618(3) 157.0 6_545
O5 H5 O2 0.77 1.90 2.649(3) 166.4 5_545
O7 H1W O6 0.75 2.03 2.734(3) 155.0 5_455
O7 H2W O1 0.77 1.94 2.695(3) 168.6 15

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_349-7Co
_database_code_depnum_ccdc_archive 'CCDC 1876104'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Co N3 O8'
_chemical_formula_weight         560.37

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                   7.4651(5)
_cell_length_b                   12.8870(9)
_cell_length_c                   13.8979(10)
_cell_angle_alpha                113.506(7)
_cell_angle_beta                 105.246(6)
_cell_angle_gamma                93.204(5)
_cell_volume                     1163.22(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7202
_cell_measurement_theta_min      3.365
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   0.819
_exptl_transmission_factor_max   0.866
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7202
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4104
_reflns_number_gt                3507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0339P)²+0.7823P] 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         4104
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63219(5) 0.80296(3) 0.71397(3) 0.02326(12) Uani 1 1 d . . . . .
N1 N 0.8034(3) 0.67810(17) 0.72367(16) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.8539(3) 0.94115(19) 0.75232(18) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.4817(3) 0.91256(19) 0.65934(18) 0.0292(5) Uani 1 1 d . . . . .
O1 O 0.6552(3) 0.53456(16) 0.43176(14) 0.0320(5) Uani 1 1 d . . . . .
O2 O 0.6053(3) 0.70135(16) 0.54700(14) 0.0324(5) Uani 1 1 d . . . . .
O3 O 1.3173(4) 0.89369(18) 1.06128(17) 0.0575(7) Uani 1 1 d . . . . .
O4 O 1.3205(3) 0.79702(17) 0.89018(15) 0.0346(5) Uani 1 1 d . . . . .
O5 O 1.4563(3) 0.52584(19) 1.24342(16) 0.0430(6) Uani 1 1 d . . . . .
H1 H 1.5260 0.5366 1.3043 0.064 Uiso 1 1 calc R U . . .
O6 O 1.6666(3) 0.66972(17) 1.26509(15) 0.0337(5) Uani 1 1 d . . . . .
O7 O 0.3728(3) 0.69802(16) 0.68799(15) 0.0339(5) Uani 1 1 d . . . . .
H1W H 0.3537 0.7072 0.7455 0.041 Uiso 1 1 d R U . . .
H2W H 0.3680 0.6291 0.6581 0.041 Uiso 1 1 d R U . . .
O8 O 0.6486(3) 0.88313(15) 0.87848(14) 0.0314(5) Uani 1 1 d . . . . .
H3W H 0.6623 0.9634 0.9014 0.038 Uiso 1 1 d R U . . .
H4W H 0.5497 0.8621 0.8899 0.038 Uiso 1 1 d R U . . .
C1 C 0.6742(4) 0.6118(2) 0.5268(2) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.7944(3) 0.5955(2) 0.62405(19) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.9145(3) 0.6739(2) 0.8138(2) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.9179 0.7295 0.8825 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0265(3) 0.5895(2) 0.8101(2) 0.0205(5) Uani 1 1 d . . . . .
C5 C 1.0103(4) 0.5033(2) 0.7070(2) 0.0247(6) Uani 1 1 d . . . . .
H5 H 1.0778 0.4437 0.7010 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8928(4) 0.5068(2) 0.6132(2) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.8807 0.4495 0.5437 0.030 Uiso 1 1 calc R U . . .
C7 C 1.1569(3) 0.5926(2) 0.91308(19) 0.0200(5) Uani 1 1 d . . . . .
C8 C 1.2815(3) 0.6935(2) 0.99368(19) 0.0213(5) Uani 1 1 d . . . . .
C9 C 1.3059(4) 0.8036(2) 0.9802(2) 0.0250(6) Uani 1 1 d . . . . .
C10 C 1.3955(4) 0.6925(2) 1.0896(2) 0.0233(6) Uani 1 1 d . . . . .
H10 H 1.4766 0.7598 1.1436 0.028 Uiso 1 1 calc R U . . .
C11 C 1.3922(4) 0.5941(2) 1.1074(2) 0.0229(6) Uani 1 1 d . . . . .
C12 C 1.5208(4) 0.6006(2) 1.2128(2) 0.0264(6) Uani 1 1 d . . . . .
C13 C 1.2703(4) 0.4942(2) 1.0273(2) 0.0259(6) Uani 1 1 d . . . . .
H13 H 1.2661 0.4274 1.0380 0.031 Uiso 1 1 calc R U . . .
C14 C 1.1545(4) 0.4940(2) 0.9314(2) 0.0247(6) Uani 1 1 d . . . . .
H14 H 1.0733 0.4265 0.8779 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0364(4) 0.9612(3) 0.8096(2) 0.0379(7) Uani 1 1 d . . . . .
H15 H 1.0827 0.9068 0.8329 0.045 Uiso 1 1 calc R U . . .
C16 C 1.1608(5) 1.0608(3) 0.8359(3) 0.0481(9) Uani 1 1 d . . . . .
H16 H 1.2862 1.0729 0.8780 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0979(5) 1.1400(3) 0.7998(3) 0.0466(8) Uani 1 1 d . . . . .
H17 H 1.1807 1.2053 0.8153 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9076(4) 1.1224(2) 0.7392(2) 0.0353(7) Uani 1 1 d . . . . .
C19 C 0.7898(4) 1.0232(2) 0.7209(2) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.8280(5) 1.1989(3) 0.6951(3) 0.0439(8) Uani 1 1 d . . . . .
H20 H 0.9068 1.2621 0.7029 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6421(5) 1.1812(3) 0.6428(2) 0.0429(8) Uani 1 1 d . . . . .
H21 H 0.5947 1.2317 0.6142 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5170(5) 1.0859(2) 0.6306(2) 0.0352(7) Uani 1 1 d . . . . .
C23 C 0.5906(4) 1.0062(2) 0.6682(2) 0.0273(6) Uani 1 1 d . . . . .
C24 C 0.3202(5) 1.0663(3) 0.5838(3) 0.0454(8) Uani 1 1 d . . . . .
H24 H 0.2640 1.1171 0.5585 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2120(5) 0.9727(3) 0.5754(3) 0.0477(9) Uani 1 1 d . . . . .
H25 H 0.0816 0.9593 0.5444 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2980(4) 0.8969(3) 0.6137(2) 0.0388(7) Uani 1 1 d . . . . .
H26 H 0.2223 0.8328 0.6067 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.0649(18) . ?
Co1 N3 2.102(2) . ?
Co1 O2 2.1076(18) . ?
Co1 N1 2.134(2) . ?
Co1 N2 2.155(2) . ?
Co1 O7 2.1584(19) . ?
N1 C3 1.332(3) . ?
N1 C2 1.350(3) . ?
N2 C15 1.335(3) . ?
N2 C19 1.361(3) . ?
N3 C26 1.316(4) . ?
N3 C23 1.360(4) . ?
O1 C1 1.262(3) . ?
O2 C1 1.248(3) . ?
O3 C9 1.233(3) . ?
O4 C9 1.254(3) . ?
O5 C12 1.314(3) . ?
O5 H1 0.8200 . ?
O6 C12 1.210(3) . ?
O7 H1W 0.8126 . ?
O7 H2W 0.8108 . ?
O8 H3W 0.9436 . ?
O8 H4W 0.8466 . ?
C1 C2 1.513(3) . ?
C2 C6 1.373(3) . ?
C3 C4 1.400(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 C7 1.489(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C14 1.392(3) . ?
C7 C8 1.402(3) . ?
C8 C10 1.385(3) . ?
C8 C9 1.510(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.385(4) . ?
C11 C12 1.492(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(4) . ?
C18 C20 1.433(4) . ?
C19 C23 1.435(4) . ?
C20 C21 1.345(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.425(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(4) . ?
C22 C24 1.404(4) . ?
C24 C25 1.360(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9300 . ?
C26 H26 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
O8 Co1 N3 98.40(8) . . ?
O8 Co1 O2 172.71(8) . . ?
N3 Co1 O2 86.68(8) . . ?
O8 Co1 N1 98.11(8) . . ?
N3 Co1 N1 162.66(8) . . ?
O2 Co1 N1 77.39(7) . . ?
O8 Co1 N2 86.17(8) . . ?
N3 Co1 N2 77.77(9) . . ?
O2 Co1 N2 100.08(8) . . ?
N1 Co1 N2 98.11(8) . . ?
O8 Co1 O7 87.18(7) . . ?
N3 Co1 O7 91.16(8) . . ?
O2 Co1 O7 87.49(8) . . ?
N1 Co1 O7 94.91(8) . . ?
N2 Co1 O7 166.10(8) . . ?
C3 N1 C2 118.5(2) . . ?
C3 N1 Co1 128.07(17) . . ?
C2 N1 Co1 113.47(15) . . ?
C15 N2 C19 117.3(2) . . ?
C15 N2 Co1 129.3(2) . . ?
C19 N2 Co1 113.09(17) . . ?
C26 N3 C23 118.0(2) . . ?
C26 N3 Co1 127.0(2) . . ?
C23 N3 Co1 114.89(17) . . ?
C1 O2 Co1 116.39(16) . . ?
C12 O5 H1 109.5 . . ?
Co1 O7 H1W 112.5 . . ?
Co1 O7 H2W 115.5 . . ?
H1W O7 H2W 102.6 . . ?
Co1 O8 H3W 109.5 . . ?
Co1 O8 H4W 112.1 . . ?
H3W O8 H4W 107.1 . . ?
O2 C1 O1 125.6(2) . . ?
O2 C1 C2 117.4(2) . . ?
O1 C1 C2 117.0(2) . . ?
N1 C2 C6 122.1(2) . . ?
N1 C2 C1 114.5(2) . . ?
C6 C2 C1 123.3(2) . . ?
N1 C3 C4 123.1(2) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C7 121.6(2) . . ?
C3 C4 C7 121.0(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C2 C6 C5 119.3(2) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C14 C7 C8 118.7(2) . . ?
C14 C7 C4 119.8(2) . . ?
C8 C7 C4 121.5(2) . . ?
C10 C8 C7 119.1(2) . . ?
C10 C8 C9 117.2(2) . . ?
C7 C8 C9 123.6(2) . . ?
O3 C9 O4 125.3(3) . . ?
O3 C9 C8 116.6(2) . . ?
O4 C9 C8 118.1(2) . . ?
C8 C10 C11 121.9(2) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C13 C11 C10 119.0(2) . . ?
C13 C11 C12 122.7(2) . . ?
C10 C11 C12 118.3(2) . . ?
O6 C12 O5 124.1(2) . . ?
O6 C12 C11 123.1(2) . . ?
O5 C12 C11 112.8(2) . . ?
C11 C13 C14 119.8(2) . . ?
C11 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C7 121.5(2) . . ?
C13 C14 H14 119.3 . . ?
C7 C14 H14 119.3 . . ?
N2 C15 C16 122.6(3) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 C20 124.0(3) . . ?
C19 C18 C20 118.8(3) . . ?
N2 C19 C18 123.4(3) . . ?
N2 C19 C23 117.1(2) . . ?
C18 C19 C23 119.5(3) . . ?
C21 C20 C18 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C18 C20 H20 119.2 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C24 116.6(3) . . ?
C23 C22 C21 119.5(3) . . ?
C24 C22 C21 124.0(3) . . ?
N3 C23 C22 123.4(3) . . ?
N3 C23 C19 117.0(2) . . ?
C22 C23 C19 119.6(3) . . ?
C25 C24 C22 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C22 C24 H24 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N3 C26 C25 122.6(3) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?

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
Co1 O2 C1 O1 172.2(2) . . . . ?
Co1 O2 C1 C2 -9.3(3) . . . . ?
C3 N1 C2 C6 1.3(4) . . . . ?
Co1 N1 C2 C6 -179.2(2) . . . . ?
C3 N1 C2 C1 -176.4(2) . . . . ?
Co1 N1 C2 C1 3.1(3) . . . . ?
O2 C1 C2 N1 4.1(3) . . . . ?
O1 C1 C2 N1 -177.3(2) . . . . ?
O2 C1 C2 C6 -173.6(2) . . . . ?
O1 C1 C2 C6 5.0(4) . . . . ?
C2 N1 C3 C4 1.8(4) . . . . ?
Co1 N1 C3 C4 -177.60(18) . . . . ?
N1 C3 C4 C5 -3.9(4) . . . . ?
N1 C3 C4 C7 176.3(2) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C7 C4 C5 C6 -177.4(2) . . . . ?
N1 C2 C6 C5 -2.2(4) . . . . ?
C1 C2 C6 C5 175.3(2) . . . . ?
C4 C5 C6 C2 0.0(4) . . . . ?
C5 C4 C7 C14 -49.3(4) . . . . ?
C3 C4 C7 C14 130.4(3) . . . . ?
C5 C4 C7 C8 131.6(3) . . . . ?
C3 C4 C7 C8 -48.7(4) . . . . ?
C14 C7 C8 C10 -1.2(4) . . . . ?
C4 C7 C8 C10 178.0(2) . . . . ?
C14 C7 C8 C9 176.0(2) . . . . ?
C4 C7 C8 C9 -4.9(4) . . . . ?
C10 C8 C9 O3 -45.1(4) . . . . ?
C7 C8 C9 O3 137.7(3) . . . . ?
C10 C8 C9 O4 132.2(3) . . . . ?
C7 C8 C9 O4 -45.1(4) . . . . ?
C7 C8 C10 C11 1.1(4) . . . . ?
C9 C8 C10 C11 -176.3(2) . . . . ?
C8 C10 C11 C13 -0.5(4) . . . . ?
C8 C10 C11 C12 179.6(2) . . . . ?
C13 C11 C12 O6 154.6(3) . . . . ?
C10 C11 C12 O6 -25.5(4) . . . . ?
C13 C11 C12 O5 -27.1(4) . . . . ?
C10 C11 C12 O5 152.8(3) . . . . ?
C10 C11 C13 C14 0.1(4) . . . . ?
C12 C11 C13 C14 180.0(2) . . . . ?
C11 C13 C14 C7 -0.2(4) . . . . ?
C8 C7 C14 C13 0.8(4) . . . . ?
C4 C7 C14 C13 -178.4(2) . . . . ?
C19 N2 C15 C16 -1.0(4) . . . . ?
Co1 N2 C15 C16 -174.3(2) . . . . ?
N2 C15 C16 C17 -2.0(5) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C16 C17 C18 C20 -178.4(3) . . . . ?
C15 N2 C19 C18 4.4(4) . . . . ?
Co1 N2 C19 C18 178.7(2) . . . . ?
C15 N2 C19 C23 -174.5(2) . . . . ?
Co1 N2 C19 C23 -0.2(3) . . . . ?
C17 C18 C19 N2 -4.5(4) . . . . ?
C20 C18 C19 N2 175.1(3) . . . . ?
C17 C18 C19 C23 174.3(3) . . . . ?
C20 C18 C19 C23 -6.0(4) . . . . ?
C17 C18 C20 C21 -176.2(3) . . . . ?
C19 C18 C20 C21 4.1(4) . . . . ?
C18 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C23 -3.6(4) . . . . ?
C20 C21 C22 C24 175.5(3) . . . . ?
C26 N3 C23 C22 -0.5(4) . . . . ?
Co1 N3 C23 C22 176.4(2) . . . . ?
C26 N3 C23 C19 178.4(2) . . . . ?
Co1 N3 C23 C19 -4.8(3) . . . . ?
C24 C22 C23 N3 1.2(4) . . . . ?
C21 C22 C23 N3 -179.6(2) . . . . ?
C24 C22 C23 C19 -177.6(2) . . . . ?
C21 C22 C23 C19 1.6(4) . . . . ?
N2 C19 C23 N3 3.3(4) . . . . ?
C18 C19 C23 N3 -175.6(2) . . . . ?
N2 C19 C23 C22 -177.9(2) . . . . ?
C18 C19 C23 C22 3.2(4) . . . . ?
C23 C22 C24 C25 -0.9(4) . . . . ?
C21 C22 C24 C25 179.9(3) . . . . ?
C22 C24 C25 C26 0.1(5) . . . . ?
C23 N3 C26 C25 -0.5(4) . . . . ?
Co1 N3 C26 C25 -177.0(2) . . . . ?
C24 C25 C26 N3 0.7(5) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_371-2Co
_database_code_depnum_ccdc_archive 'CCDC 1876109'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 Co N3 O7'
_chemical_formula_weight         542.35

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

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

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

_cell_length_a                   10.4593(4)
_cell_length_b                   12.7570(5)
_cell_length_c                   17.2059(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.852(3)
_cell_angle_gamma                90
_cell_volume                     2295.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8317
_cell_measurement_theta_min      3.403
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   0.831
_exptl_transmission_factor_max   0.845
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8317
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4081
_reflns_number_gt                3071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0351P)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         4081
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84613(4) 0.84755(3) 0.48077(2) 0.02377(14) Uani 1 1 d . . . . .
O3 O 0.6719(2) 0.39905(17) 0.14940(12) 0.0388(6) Uani 1 1 d . . . . .
H1 H 0.7289 0.3554 0.1548 0.058 Uiso 1 1 calc R U . . .
O4 O 0.7252(2) 0.43966(19) 0.27247(14) 0.0496(7) Uani 1 1 d . . . . .
O2 O 1.02941(19) 0.83881(16) 0.43502(12) 0.0310(5) Uani 1 1 d . . . . .
O1 O 1.1460(2) 0.76458(18) 0.34232(14) 0.0437(6) Uani 1 1 d . . . . .
N2 N 0.6610(2) 0.7972(2) 0.52045(13) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.8894(3) 0.7126(2) 0.55301(15) 0.0359(7) Uani 1 1 d . . . . .
C8 C 0.5590(3) 0.5347(2) 0.20789(16) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.9229(3) 0.7432(2) 0.33595(17) 0.0246(7) Uani 1 1 d . . . . .
C13 C 0.3504(3) 0.6707(2) 0.20776(17) 0.0297(8) Uani 1 1 d . . . . .
H13 H 0.2805 0.7156 0.2094 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4437(3) 0.5072(2) 0.17272(17) 0.0271(7) Uani 1 1 d . . . . .
H10 H 0.4360 0.4418 0.1492 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9220(3) 0.6980(2) 0.26301(17) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.9975 0.6919 0.2354 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8090(3) 0.6620(2) 0.23161(18) 0.0313(8) Uani 1 1 d . . . . .
H5 H 0.8074 0.6315 0.1825 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5721(3) 0.6342(2) 0.24209(16) 0.0254(7) Uani 1 1 d . . . . .
C9 C 0.6615(3) 0.4538(3) 0.21405(19) 0.0311(8) Uani 1 1 d . . . . .
C3 C 0.7059(3) 0.7189(2) 0.34591(17) 0.0281(7) Uani 1 1 d . . . . .
H3 H 0.6316 0.7260 0.3745 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4664(3) 0.7001(3) 0.24168(17) 0.0307(8) Uani 1 1 d . . . . .
H14 H 0.4734 0.7658 0.2648 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6621(3) 0.6993(3) 0.55182(17) 0.0322(8) Uani 1 1 d . . . . .
C22 C 0.7901(4) 0.5574(3) 0.6081(2) 0.0526(11) Uani 1 1 d . . . . .
C4 C 0.6965(3) 0.6715(2) 0.27356(17) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.5478(3) 0.8391(3) 0.50439(18) 0.0396(9) Uani 1 1 d . . . . .
H15 H 0.5455 0.9069 0.4846 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5502(4) 0.6424(3) 0.56621(19) 0.0461(10) Uani 1 1 d . . . . .
C1 C 1.0431(3) 0.7858(2) 0.37367(19) 0.0289(8) Uani 1 1 d . . . . .
C23 C 0.7841(4) 0.6552(3) 0.57092(18) 0.0362(8) Uani 1 1 d . . . . .
C21 C 0.6736(5) 0.5011(3) 0.6214(2) 0.0706(14) Uani 1 1 d . . . . .
H21 H 0.6770 0.4355 0.6450 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5601(5) 0.5413(4) 0.6005(2) 0.0683(14) Uani 1 1 d . . . . .
H20 H 0.4863 0.5024 0.6085 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4334(4) 0.6897(4) 0.5458(2) 0.0597(12) Uani 1 1 d . . . . .
H17 H 0.3571 0.6539 0.5531 0.072 Uiso 1 1 calc R U . . .
C26 C 1.0025(4) 0.6753(3) 0.5754(2) 0.0543(11) Uani 1 1 d . . . . .
H26 H 1.0754 0.7140 0.5644 0.065 Uiso 1 1 calc R U . . .
C24 C 0.9106(5) 0.5214(4) 0.6300(3) 0.0767(15) Uani 1 1 d . . . . .
H24 H 0.9191 0.4571 0.6551 0.092 Uiso 1 1 calc R U . . .
C25 C 1.0162(5) 0.5795(4) 0.6151(3) 0.0772(15) Uani 1 1 d . . . . .
H25 H 1.0967 0.5562 0.6310 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4321(4) 0.7879(4) 0.5153(2) 0.0554(11) Uani 1 1 d . . . . .
H16 H 0.3552 0.8203 0.5020 0.066 Uiso 1 1 calc R U . . .
N1 N 0.8147(2) 0.75508(19) 0.37706(13) 0.0248(6) Uani 1 1 d . . . . .
C11 C 0.3396(3) 0.5742(2) 0.17152(16) 0.0254(7) Uani 1 1 d . . . . .
C12 C 0.2199(3) 0.5423(3) 0.12709(18) 0.0285(7) Uani 1 1 d . . . . .
O5 O 0.2343(2) 0.46908(17) 0.07914(12) 0.0362(6) Uani 1 1 d . . . . .
O6 O 0.1201(2) 0.5912(2) 0.13931(14) 0.0539(7) Uani 1 1 d . . . . .
O7 O 0.90195(19) 0.94768(15) 0.56888(11) 0.0288(5) Uani 1 1 d . . . . .
H1W H 0.8991 1.0131 0.5535 0.035 Uiso 1 1 d R U . . .
H2W H 0.9804 0.9342 0.5841 0.035 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.037(2) 2_655 ?
Co1 O7 2.0602(19) . ?
Co1 O2 2.086(2) . ?
Co1 N1 2.160(2) . ?
Co1 N2 2.161(3) . ?
Co1 N3 2.167(3) . ?
O3 C9 1.320(4) . ?
O3 H1 0.8200 . ?
O4 C9 1.211(4) . ?
O2 C1 1.264(4) . ?
O1 C1 1.240(3) . ?
N2 C15 1.325(4) . ?
N2 C19 1.360(4) . ?
N3 C26 1.326(4) . ?
N3 C23 1.362(4) . ?
C8 C10 1.387(4) . ?
C8 C7 1.405(4) . ?
C8 C9 1.490(4) . ?
C2 N1 1.352(3) . ?
C2 C6 1.381(4) . ?
C2 C1 1.508(4) . ?
C13 C11 1.383(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C6 C5 1.371(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.395(4) . ?
C5 H5 0.9300 . ?
C7 C14 1.389(4) . ?
C7 C4 1.481(4) . ?
C3 N1 1.333(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C19 C18 1.402(5) . ?
C19 C23 1.429(5) . ?
C22 C24 1.388(6) . ?
C22 C23 1.403(5) . ?
C22 C21 1.436(6) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C18 C17 1.402(5) . ?
C18 C20 1.421(5) . ?
C21 C20 1.337(6) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C17 C16 1.358(5) . ?
C17 H17 0.9300 . ?
C26 C25 1.406(5) . ?
C26 H26 0.9300 . ?
C24 C25 1.358(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C16 H16 0.9300 . ?
C11 C12 1.513(4) . ?
C12 O6 1.236(4) . ?
C12 O5 1.257(3) . ?
O5 Co1 2.037(2) 2_645 ?
O7 H1W 0.8756 . ?
O7 H2W 0.8751 . ?

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
O5 Co1 O7 90.62(9) 2_655 . ?
O5 Co1 O2 102.98(8) 2_655 . ?
O7 Co1 O2 93.37(8) . . ?
O5 Co1 N1 86.62(9) 2_655 . ?
O7 Co1 N1 169.87(8) . . ?
O2 Co1 N1 77.79(8) . . ?
O5 Co1 N2 91.21(9) 2_655 . ?
O7 Co1 N2 101.38(8) . . ?
O2 Co1 N2 159.43(9) . . ?
N1 Co1 N2 88.43(9) . . ?
O5 Co1 N3 167.47(10) 2_655 . ?
O7 Co1 N3 90.91(9) . . ?
O2 Co1 N3 89.35(9) . . ?
N1 Co1 N3 93.89(10) . . ?
N2 Co1 N3 76.30(10) . . ?
C9 O3 H1 109.5 . . ?
C1 O2 Co1 117.39(19) . . ?
C15 N2 C19 117.1(3) . . ?
C15 N2 Co1 128.1(2) . . ?
C19 N2 Co1 113.3(2) . . ?
C26 N3 C23 117.5(3) . . ?
C26 N3 Co1 129.0(3) . . ?
C23 N3 Co1 113.2(2) . . ?
C10 C8 C7 119.3(3) . . ?
C10 C8 C9 118.5(3) . . ?
C7 C8 C9 122.0(3) . . ?
N1 C2 C6 121.9(3) . . ?
N1 C2 C1 115.7(3) . . ?
C6 C2 C1 122.4(3) . . ?
C11 C13 C14 119.7(3) . . ?
C11 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C11 C10 C8 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C5 C6 C2 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C2 C6 H6 120.3 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C14 C7 C8 118.2(3) . . ?
C14 C7 C4 120.2(3) . . ?
C8 C7 C4 121.5(3) . . ?
O4 C9 O3 124.7(3) . . ?
O4 C9 C8 123.3(3) . . ?
O3 C9 C8 112.0(3) . . ?
N1 C3 C4 124.1(3) . . ?
N1 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C7 C14 C13 121.9(3) . . ?
C7 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N2 C19 C18 122.9(3) . . ?
N2 C19 C23 117.1(3) . . ?
C18 C19 C23 120.0(3) . . ?
C24 C22 C23 116.9(4) . . ?
C24 C22 C21 124.1(4) . . ?
C23 C22 C21 119.0(4) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 121.8(3) . . ?
N2 C15 C16 124.0(4) . . ?
N2 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C18 C19 117.3(4) . . ?
C17 C18 C20 123.5(4) . . ?
C19 C18 C20 119.2(4) . . ?
O1 C1 O2 126.1(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 116.6(3) . . ?
N3 C23 C22 123.4(4) . . ?
N3 C23 C19 117.3(3) . . ?
C22 C23 C19 119.3(3) . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C20 C18 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C18 C20 H20 119.4 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N3 C26 C25 122.5(4) . . ?
N3 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C25 C24 C22 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C22 C24 H24 119.8 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C3 N1 C2 117.9(3) . . ?
C3 N1 Co1 129.7(2) . . ?
C2 N1 Co1 112.04(19) . . ?
C13 C11 C10 118.9(3) . . ?
C13 C11 C12 121.9(3) . . ?
C10 C11 C12 119.1(3) . . ?
O6 C12 O5 126.6(3) . . ?
O6 C12 C11 118.2(3) . . ?
O5 C12 C11 115.2(3) . . ?
C12 O5 Co1 147.7(2) . 2_645 ?
Co1 O7 H1W 111.1 . . ?
Co1 O7 H2W 110.7 . . ?
H1W O7 H2W 107.8 . . ?

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
C7 C8 C10 C11 -1.3(4) . . . . ?
C9 C8 C10 C11 173.5(3) . . . . ?
N1 C2 C6 C5 -1.3(5) . . . . ?
C1 C2 C6 C5 -179.1(3) . . . . ?
C2 C6 C5 C4 0.0(5) . . . . ?
C10 C8 C7 C14 2.3(4) . . . . ?
C9 C8 C7 C14 -172.3(3) . . . . ?
C10 C8 C7 C4 -173.9(3) . . . . ?
C9 C8 C7 C4 11.5(4) . . . . ?
C10 C8 C9 O4 -135.8(3) . . . . ?
C7 C8 C9 O4 38.8(5) . . . . ?
C10 C8 C9 O3 42.8(4) . . . . ?
C7 C8 C9 O3 -142.6(3) . . . . ?
C8 C7 C14 C13 -0.9(4) . . . . ?
C4 C7 C14 C13 175.4(3) . . . . ?
C11 C13 C14 C7 -1.6(5) . . . . ?
C15 N2 C19 C18 0.9(4) . . . . ?
Co1 N2 C19 C18 -166.2(2) . . . . ?
C15 N2 C19 C23 -178.5(3) . . . . ?
Co1 N2 C19 C23 14.3(3) . . . . ?
N1 C3 C4 C5 -0.2(5) . . . . ?
N1 C3 C4 C7 -179.3(3) . . . . ?
C6 C5 C4 C3 0.7(5) . . . . ?
C6 C5 C4 C7 179.8(3) . . . . ?
C14 C7 C4 C3 50.0(4) . . . . ?
C8 C7 C4 C3 -133.8(3) . . . . ?
C14 C7 C4 C5 -129.0(3) . . . . ?
C8 C7 C4 C5 47.1(4) . . . . ?
C19 N2 C15 C16 -2.2(5) . . . . ?
Co1 N2 C15 C16 162.8(3) . . . . ?
N2 C19 C18 C17 0.9(5) . . . . ?
C23 C19 C18 C17 -179.6(3) . . . . ?
N2 C19 C18 C20 -178.9(3) . . . . ?
C23 C19 C18 C20 0.5(5) . . . . ?
Co1 O2 C1 O1 -173.3(3) . . . . ?
Co1 O2 C1 C2 5.8(3) . . . . ?
N1 C2 C1 O1 171.1(3) . . . . ?
C6 C2 C1 O1 -10.9(5) . . . . ?
N1 C2 C1 O2 -8.0(4) . . . . ?
C6 C2 C1 O2 169.9(3) . . . . ?
C26 N3 C23 C22 -3.2(5) . . . . ?
Co1 N3 C23 C22 171.3(3) . . . . ?
C26 N3 C23 C19 175.5(3) . . . . ?
Co1 N3 C23 C19 -10.1(4) . . . . ?
C24 C22 C23 N3 2.9(5) . . . . ?
C21 C22 C23 N3 -177.4(3) . . . . ?
C24 C22 C23 C19 -175.7(4) . . . . ?
C21 C22 C23 C19 4.0(5) . . . . ?
N2 C19 C23 N3 -2.8(4) . . . . ?
C18 C19 C23 N3 177.7(3) . . . . ?
N2 C19 C23 C22 175.9(3) . . . . ?
C18 C19 C23 C22 -3.6(5) . . . . ?
C24 C22 C21 C20 178.3(4) . . . . ?
C23 C22 C21 C20 -1.4(6) . . . . ?
C22 C21 C20 C18 -1.7(7) . . . . ?
C17 C18 C20 C21 -177.7(4) . . . . ?
C19 C18 C20 C21 2.2(6) . . . . ?
C19 C18 C17 C16 -1.7(5) . . . . ?
C20 C18 C17 C16 178.1(4) . . . . ?
C23 N3 C26 C25 1.0(5) . . . . ?
Co1 N3 C26 C25 -172.4(3) . . . . ?
C23 C22 C24 C25 -0.4(7) . . . . ?
C21 C22 C24 C25 179.9(4) . . . . ?
C22 C24 C25 C26 -1.6(7) . . . . ?
N3 C26 C25 C24 1.3(7) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
N2 C15 C16 C17 1.4(6) . . . . ?
C4 C3 N1 C2 -1.1(5) . . . . ?
C4 C3 N1 Co1 171.4(2) . . . . ?
C6 C2 N1 C3 1.8(4) . . . . ?
C1 C2 N1 C3 179.8(3) . . . . ?
C6 C2 N1 Co1 -172.0(2) . . . . ?
C1 C2 N1 Co1 6.0(3) . . . . ?
C14 C13 C11 C10 2.6(4) . . . . ?
C14 C13 C11 C12 -174.1(3) . . . . ?
C8 C10 C11 C13 -1.2(4) . . . . ?
C8 C10 C11 C12 175.6(3) . . . . ?
C13 C11 C12 O6 -18.0(5) . . . . ?
C10 C11 C12 O6 165.3(3) . . . . ?
C13 C11 C12 O5 160.1(3) . . . . ?
C10 C11 C12 O5 -16.6(4) . . . . ?
O6 C12 O5 Co1 -28.4(6) . . . 2_645 ?
C11 C12 O5 Co1 153.7(3) . . . 2_645 ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.302
_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_370-10Cd
_database_code_depnum_ccdc_archive 'CCDC 1876110'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 Cd N3 O7'
_chemical_formula_weight         595.83

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

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

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

_cell_length_a                   10.2808(3)
_cell_length_b                   12.9097(3)
_cell_length_c                   17.7636(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.444(2)
_cell_angle_gamma                90
_cell_volume                     2356.87(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7668
_cell_measurement_theta_min      3.356
_cell_measurement_theta_max      25.046

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   0.775
_exptl_transmission_factor_max   0.798
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7668
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4159
_reflns_number_gt                3342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0289P)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         4159
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cd1 Cd 0.33155(2) 0.64840(2) 0.01392(2) 0.02630(10) Uani 1 1 d . . . . .
N1 N -0.3158(3) 0.2502(2) 0.37505(15) 0.0280(7) Uani 1 1 d . . . . .
N2 N 0.1226(3) 0.7138(2) -0.02223(15) 0.0306(7) Uani 1 1 d . . . . .
N3 N 0.3582(3) 0.7902(2) -0.06699(16) 0.0329(7) Uani 1 1 d . . . . .
O1 O 0.2433(3) 0.51699(19) 0.07282(15) 0.0446(7) Uani 1 1 d . . . . .
O2 O 0.3671(3) 0.4004(2) 0.13229(15) 0.0510(8) Uani 1 1 d . . . . .
O3 O -0.1707(2) 0.60767(19) 0.15279(14) 0.0363(6) Uani 1 1 d . . . . .
H3 H -0.2237 0.6544 0.1583 0.055 Uiso 1 1 calc R U . . .
O4 O -0.2350(3) 0.56015(19) 0.26693(15) 0.0450(7) Uani 1 1 d . . . . .
O5 O -0.6573(2) 0.25049(19) 0.34499(15) 0.0400(7) Uani 1 1 d . . . . .
O6 O -0.5381(2) 0.17083(18) 0.43448(14) 0.0344(6) Uani 1 1 d . . . . .
O7 O 0.4099(2) 0.54259(17) -0.07431(12) 0.0309(6) Uani 1 1 d . . . . .
H1W H 0.4847 0.5559 -0.0907 0.037 Uiso 1 1 d R U . . .
H2W H 0.4093 0.4787 -0.0699 0.037 Uiso 1 1 d R U . . .
C1 C 0.2638(4) 0.4470(3) 0.12111(19) 0.0295(8) Uani 1 1 d . . . . .
C2 C 0.1464(3) 0.4177(3) 0.16554(19) 0.0261(8) Uani 1 1 d . . . . .
C3 C 0.0443(3) 0.4867(2) 0.16937(18) 0.0273(8) Uani 1 1 d . . . . .
H3A H 0.0519 0.5512 0.1467 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0693(3) 0.4625(2) 0.20614(18) 0.0244(8) Uani 1 1 d . . . . .
C5 C -0.1693(3) 0.5474(3) 0.2124(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C -0.0830(3) 0.3647(3) 0.23923(18) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.0208(3) 0.2960(3) 0.23570(19) 0.0296(8) Uani 1 1 d . . . . .
H7 H 0.0131 0.2308 0.2573 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1356(3) 0.3220(3) 0.20082(19) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.2049 0.2756 0.2010 0.036 Uiso 1 1 calc R U . . .
C9 C -0.2067(3) 0.3317(2) 0.27314(19) 0.0251(8) Uani 1 1 d . . . . .
C10 C -0.2073(3) 0.2827(3) 0.34272(19) 0.0296(8) Uani 1 1 d . . . . .
H10 H -0.1281 0.2720 0.3681 0.035 Uiso 1 1 calc R U . . .
C11 C -0.4302(3) 0.2647(2) 0.33876(19) 0.0254(8) Uani 1 1 d . . . . .
C12 C -0.5516(3) 0.2262(3) 0.3760(2) 0.0287(8) Uani 1 1 d . . . . .
C13 C -0.4382(3) 0.3115(3) 0.2687(2) 0.0306(8) Uani 1 1 d . . . . .
H13 H -0.5183 0.3208 0.2442 0.037 Uiso 1 1 calc R U . . .
C14 C -0.3251(3) 0.3442(2) 0.2360(2) 0.0303(8) Uani 1 1 d . . . . .
H14 H -0.3287 0.3748 0.1886 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0086(4) 0.6788(3) -0.0002(2) 0.0393(10) Uani 1 1 d . . . . .
H15 H 0.0055 0.6131 0.0212 0.047 Uiso 1 1 calc R U . . .
C16 C -0.1063(4) 0.7344(3) -0.0072(2) 0.0453(11) Uani 1 1 d . . . . .
H16 H -0.1837 0.7072 0.0103 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1040(4) 0.8285(3) -0.0398(2) 0.0474(11) Uani 1 1 d . . . . .
H17 H -0.1804 0.8667 -0.0450 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0134(4) 0.8694(3) -0.0661(2) 0.0384(10) Uani 1 1 d . . . . .
C19 C 0.1257(4) 0.8087(3) -0.05518(19) 0.0298(9) Uani 1 1 d . . . . .
C20 C 0.0226(5) 0.9670(3) -0.1029(2) 0.0517(12) Uani 1 1 d . . . . .
H20 H -0.0517 1.0075 -0.1093 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1362(5) 1.0018(3) -0.1288(2) 0.0556(13) Uani 1 1 d . . . . .
H21 H 0.1391 1.0654 -0.1533 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2531(4) 0.9422(3) -0.1191(2) 0.0430(10) Uani 1 1 d . . . . .
C23 C 0.2489(4) 0.8471(3) -0.08066(19) 0.0324(9) Uani 1 1 d . . . . .
C24 C 0.3732(5) 0.9743(3) -0.1461(3) 0.0623(14) Uani 1 1 d . . . . .
H24 H 0.3792 1.0367 -0.1719 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4801(5) 0.9156(3) -0.1350(3) 0.0625(13) Uani 1 1 d . . . . .
H25 H 0.5595 0.9358 -0.1542 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4693(4) 0.8234(3) -0.0939(2) 0.0468(11) Uani 1 1 d . . . . .
H26 H 0.5438 0.7839 -0.0852 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.201(2) . ?
Cd1 O7 2.244(2) . ?
Cd1 O6 2.310(2) 2 ?
Cd1 N3 2.347(3) . ?
Cd1 N1 2.379(3) 2 ?
Cd1 N2 2.381(3) . ?
N1 C10 1.335(4) . ?
N1 C11 1.340(4) . ?
N1 Cd1 2.379(3) 2_545 ?
N2 C15 1.324(5) . ?
N2 C19 1.359(4) . ?
N3 C26 1.321(5) . ?
N3 C23 1.359(4) . ?
O1 C1 1.260(4) . ?
O2 C1 1.233(4) . ?
O3 C5 1.314(4) . ?
O3 H3 0.8200 . ?
O4 C5 1.206(4) . ?
O5 C12 1.246(4) . ?
O6 C12 1.265(4) . ?
O6 Cd1 2.310(2) 2_545 ?
O7 H1W 0.8471 . ?
O7 H2W 0.8285 . ?
C1 C2 1.506(5) . ?
C2 C3 1.379(4) . ?
C2 C8 1.391(5) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9300 . ?
C4 C6 1.401(4) . ?
C4 C5 1.508(5) . ?
C6 C7 1.390(5) . ?
C6 C9 1.483(4) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.380(5) . ?
C9 C10 1.389(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.384(5) . ?
C11 C12 1.512(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(5) . ?
C18 C20 1.423(5) . ?
C19 C23 1.444(5) . ?
C20 C21 1.343(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(6) . ?
C21 H21 0.9300 . ?
C22 C24 1.398(6) . ?
C22 C23 1.406(5) . ?
C24 C25 1.345(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(5) . ?
C25 H25 0.9300 . ?
C26 H26 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 Cd1 O7 91.28(9) . . ?
O1 Cd1 O6 107.10(9) . 2 ?
O7 Cd1 O6 90.62(8) . 2 ?
O1 Cd1 N3 161.41(10) . . ?
O7 Cd1 N3 89.86(9) . . ?
O6 Cd1 N3 91.43(10) 2 . ?
O1 Cd1 N1 89.67(10) . 2 ?
O7 Cd1 N1 161.55(9) . 2 ?
O6 Cd1 N1 71.52(9) 2 2 ?
N3 Cd1 N1 95.07(10) . 2 ?
O1 Cd1 N2 91.22(10) . . ?
O7 Cd1 N2 111.39(9) . . ?
O6 Cd1 N2 151.25(9) 2 . ?
N3 Cd1 N2 71.14(10) . . ?
N1 Cd1 N2 87.01(9) 2 . ?
C10 N1 C11 118.8(3) . . ?
C10 N1 Cd1 127.3(2) . 2_545 ?
C11 N1 Cd1 113.5(2) . 2_545 ?
C15 N2 C19 117.7(3) . . ?
C15 N2 Cd1 126.8(2) . . ?
C19 N2 Cd1 113.9(2) . . ?
C26 N3 C23 118.5(3) . . ?
C26 N3 Cd1 126.2(3) . . ?
C23 N3 Cd1 115.0(2) . . ?
C1 O1 Cd1 144.3(3) . . ?
C5 O3 H3 109.5 . . ?
C12 O6 Cd1 118.5(2) . 2_545 ?
Cd1 O7 H1W 117.5 . . ?
Cd1 O7 H2W 122.4 . . ?
H1W O7 H2W 104.1 . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 114.5(3) . . ?
C3 C2 C8 118.8(3) . . ?
C3 C2 C1 119.0(3) . . ?
C8 C2 C1 122.2(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C6 119.6(3) . . ?
C3 C4 C5 117.1(3) . . ?
C6 C4 C5 123.2(3) . . ?
O4 C5 O3 124.8(3) . . ?
O4 C5 C4 123.7(3) . . ?
O3 C5 C4 111.3(3) . . ?
C7 C6 C4 118.0(3) . . ?
C7 C6 C9 120.1(3) . . ?
C4 C6 C9 121.7(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C2 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C2 C8 H8 120.2 . . ?
C14 C9 C10 117.1(3) . . ?
C14 C9 C6 121.9(3) . . ?
C10 C9 C6 121.0(3) . . ?
N1 C10 C9 123.3(3) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C11 C13 121.7(3) . . ?
N1 C11 C12 117.9(3) . . ?
C13 C11 C12 120.4(3) . . ?
O5 C12 O6 125.6(3) . . ?
O5 C12 C11 116.4(3) . . ?
O6 C12 C11 118.1(3) . . ?
C11 C13 C14 118.7(3) . . ?
C11 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N2 C15 C16 123.8(4) . . ?
N2 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 C20 123.5(4) . . ?
C19 C18 C20 119.5(4) . . ?
N2 C19 C18 122.3(4) . . ?
N2 C19 C23 118.3(3) . . ?
C18 C19 C23 119.3(3) . . ?
C21 C20 C18 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C18 C20 H20 119.3 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C24 C22 C23 117.6(4) . . ?
C24 C22 C21 123.0(4) . . ?
C23 C22 C21 119.4(4) . . ?
N3 C23 C22 121.6(4) . . ?
N3 C23 C19 119.1(3) . . ?
C22 C23 C19 119.4(3) . . ?
C25 C24 C22 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C22 C24 H24 119.7 . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 123.0(4) . . ?
N3 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -34.4(7) . . . . ?
Cd1 O1 C1 C2 148.3(3) . . . . ?
O2 C1 C2 C3 161.6(3) . . . . ?
O1 C1 C2 C3 -20.8(5) . . . . ?
O2 C1 C2 C8 -20.6(5) . . . . ?
O1 C1 C2 C8 157.0(3) . . . . ?
C8 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C6 -1.4(5) . . . . ?
C2 C3 C4 C5 174.8(3) . . . . ?
C3 C4 C5 O4 -142.8(4) . . . . ?
C6 C4 C5 O4 33.3(5) . . . . ?
C3 C4 C5 O3 34.2(4) . . . . ?
C6 C4 C5 O3 -149.7(3) . . . . ?
C3 C4 C6 C7 1.9(5) . . . . ?
C5 C4 C6 C7 -174.1(3) . . . . ?
C3 C4 C6 C9 -174.4(3) . . . . ?
C5 C4 C6 C9 9.6(5) . . . . ?
C4 C6 C7 C8 0.1(5) . . . . ?
C9 C6 C7 C8 176.5(3) . . . . ?
C6 C7 C8 C2 -2.6(5) . . . . ?
C3 C2 C8 C7 3.1(5) . . . . ?
C1 C2 C8 C7 -174.7(3) . . . . ?
C7 C6 C9 C14 -128.5(4) . . . . ?
C4 C6 C9 C14 47.7(5) . . . . ?
C7 C6 C9 C10 48.7(5) . . . . ?
C4 C6 C9 C10 -135.0(3) . . . . ?
C11 N1 C10 C9 0.4(5) . . . . ?
Cd1 N1 C10 C9 172.3(2) 2_545 . . . ?
C14 C9 C10 N1 -1.6(5) . . . . ?
C6 C9 C10 N1 -179.0(3) . . . . ?
C10 N1 C11 C13 0.5(5) . . . . ?
Cd1 N1 C11 C13 -172.4(3) 2_545 . . . ?
C10 N1 C11 C12 179.3(3) . . . . ?
Cd1 N1 C11 C12 6.4(4) 2_545 . . . ?
Cd1 O6 C12 O5 -175.1(3) 2_545 . . . ?
Cd1 O6 C12 C11 6.5(4) 2_545 . . . ?
N1 C11 C12 O5 172.5(3) . . . . ?
C13 C11 C12 O5 -8.6(5) . . . . ?
N1 C11 C12 O6 -8.9(5) . . . . ?
C13 C11 C12 O6 170.0(3) . . . . ?
N1 C11 C13 C14 -0.2(5) . . . . ?
C12 C11 C13 C14 -179.0(3) . . . . ?
C10 C9 C14 C13 1.9(5) . . . . ?
C6 C9 C14 C13 179.2(3) . . . . ?
C11 C13 C14 C9 -1.0(5) . . . . ?
C19 N2 C15 C16 -1.6(5) . . . . ?
Cd1 N2 C15 C16 163.0(3) . . . . ?
N2 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C16 C17 C18 C20 178.2(4) . . . . ?
C15 N2 C19 C18 0.1(5) . . . . ?
Cd1 N2 C19 C18 -166.4(3) . . . . ?
C15 N2 C19 C23 -179.0(3) . . . . ?
Cd1 N2 C19 C23 14.5(4) . . . . ?
C17 C18 C19 N2 1.2(5) . . . . ?
C20 C18 C19 N2 -178.2(3) . . . . ?
C17 C18 C19 C23 -179.7(3) . . . . ?
C20 C18 C19 C23 0.9(5) . . . . ?
C17 C18 C20 C21 -178.3(4) . . . . ?
C19 C18 C20 C21 1.1(6) . . . . ?
C18 C20 C21 C22 -0.9(7) . . . . ?
C20 C21 C22 C24 178.9(4) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C26 N3 C23 C22 -3.2(5) . . . . ?
Cd1 N3 C23 C22 170.9(3) . . . . ?
C26 N3 C23 C19 176.6(3) . . . . ?
Cd1 N3 C23 C19 -9.3(4) . . . . ?
C24 C22 C23 N3 2.9(6) . . . . ?
C21 C22 C23 N3 -176.9(4) . . . . ?
C24 C22 C23 C19 -177.0(4) . . . . ?
C21 C22 C23 C19 3.3(6) . . . . ?
N2 C19 C23 N3 -3.8(5) . . . . ?
C18 C19 C23 N3 177.1(3) . . . . ?
N2 C19 C23 C22 176.0(3) . . . . ?
C18 C19 C23 C22 -3.1(5) . . . . ?
C23 C22 C24 C25 -0.2(7) . . . . ?
C21 C22 C24 C25 179.5(4) . . . . ?
C22 C24 C25 C26 -2.0(7) . . . . ?
C23 N3 C26 C25 1.0(6) . . . . ?
Cd1 N3 C26 C25 -172.5(3) . . . . ?
C24 C25 C26 N3 1.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 O4 0.93 2.56 3.459(5) 161.6 4_675
C13 H13 O2 0.93 2.51 3.309(4) 144.9 1_455
O7 H2W O6 0.83 2.01 2.810(3) 163.6 4_665
O7 H1W O2 0.85 1.80 2.642(3) 171.8 3_665
O3 H3 O5 0.82 1.74 2.556(3) 171.0 2_455
O3 H3 O5 0.82 1.74 2.556(3) 171.0 2_455
O7 H1W O2 0.85 1.80 2.642(3) 171.8 3_665
O7 H2W O6 0.83 2.01 2.810(3) 163.6 4_665
C13 H13 O2 0.93 2.51 3.309(4) 144.9 1_455
C25 H25 O4 0.93 2.56 3.459(5) 161.6 4_675

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_353-9Cd
_database_code_depnum_ccdc_archive 'CCDC 1876112'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H84 Cd4 Cl2 N14 O24'
_chemical_formula_weight         2386.31

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'
Cl Cl 0.1484 0.1585 '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                   10.9104(4)
_cell_length_b                   15.8917(10)
_cell_length_c                   16.6750(10)
_cell_angle_alpha                117.723(6)
_cell_angle_beta                 102.004(4)
_cell_angle_gamma                96.874(4)
_cell_volume                     2423.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14839
_cell_measurement_theta_min      3.435
_cell_measurement_theta_max      25.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.776
_exptl_transmission_factor_max   0.818
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.004
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14839
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.435
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8542
_reflns_number_gt                6210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0538P)²+1.4173P] 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         8542
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Cd1 Cd 0.87173(3) 0.62471(3) 0.47263(3) 0.03931(13) Uani 1 1 d . . . . .
Cd2 Cd 0.61569(4) 1.16429(3) 0.87147(3) 0.04993(14) Uani 1 1 d . . . . .
N1 N 0.9443(4) 0.7777(3) 0.6117(3) 0.0401(10) Uani 1 1 d . . . . .
N2 N 0.7335(4) 0.4813(3) 0.3424(3) 0.0460(11) Uani 1 1 d . . . . .
N3 N 0.6570(4) 0.6206(3) 0.4819(3) 0.0476(11) Uani 1 1 d . . . . .
N4 N 0.5360(5) 1.1658(4) 0.7289(4) 0.0610(13) Uani 1 1 d . . . . .
N5 N 0.4533(5) 1.0172(4) 0.7605(4) 0.0627(14) Uani 1 1 d . . . . .
N6 N 0.4447(4) 1.2402(3) 0.9255(3) 0.0531(12) Uani 1 1 d . . . . .
N7 N 0.6960(5) 1.3389(3) 0.9731(3) 0.0555(12) Uani 1 1 d . . . . .
O1 O 0.9265(3) 0.6005(2) 0.5998(3) 0.0475(9) Uani 1 1 d . . . . .
O2 O 0.9803(4) 0.6703(3) 0.7565(3) 0.0619(11) Uani 1 1 d . . . . .
O3 O 1.1159(3) 1.2972(3) 0.6101(3) 0.0521(10) Uani 1 1 d . . . . .
O4 O 0.9604(4) 1.3454(3) 0.6745(3) 0.0652(12) Uani 1 1 d . . . . .
O5 O 0.8128(4) 1.1763(3) 0.8467(3) 0.0710(12) Uani 1 1 d . . . . .
O6 O 0.7441(4) 1.0200(3) 0.7327(3) 0.0713(12) Uani 1 1 d . . . . .
O7 O 1.0607(3) 0.5839(2) 0.4443(3) 0.0473(9) Uani 1 1 d . . . . .
H1W H 1.0648 0.5259 0.4307 0.057 Uiso 1 1 d R U . . .
H2W H 1.0541 0.6067 0.4069 0.057 Uiso 1 1 d R U . . .
O8 O 0.6646(5) 0.8629(4) 0.7605(5) 0.129(2) Uani 1 1 d . . . . .
H3W H 0.6882 0.9099 0.7514 0.155 Uiso 1 1 d R U . . .
H4W H 0.6979 0.9062 0.8228 0.155 Uiso 1 1 d R U . . .
O9 O 0.8199(7) 0.4523(6) 0.7938(5) 0.180(3) Uani 1 1 d . . . . .
H5W H 0.8617 0.4193 0.7578 0.216 Uiso 1 1 d R U . . .
H6W H 0.8622 0.5034 0.7913 0.216 Uiso 1 1 d R U . . .
O10 O 0.9973(7) 0.7497(11) 0.9479(7) 0.303(8) Uani 1 1 d . . . . .
H7W H 0.9892 0.7186 0.8874 0.364 Uiso 1 1 d R U . . .
H8W H 1.0479 0.7685 1.0026 0.364 Uiso 1 1 d R U . . .
O11 O 0.340(2) 0.0820(11) 0.0135(15) 0.57(2) Uani 1 1 d . . . . .
H9W H 0.2898 0.0943 0.0039 0.684 Uiso 1 1 d R U . . .
H10W H 0.3381 0.0272 0.0110 0.684 Uiso 1 1 d R U . . .
O12 O 0.898(3) 0.9127(11) 0.9700(12) 0.497(18) Uani 1 1 d . . . . .
H11W H 0.9300 0.8646 0.9642 0.596 Uiso 1 1 d R U . . .
H12W H 0.8399 0.8709 0.9149 0.596 Uiso 1 1 d R U . . .
C1 C 0.9589(5) 0.6741(4) 0.6833(4) 0.0423(12) Uani 1 1 d . . . . .
C2 C 0.9691(5) 0.7752(3) 0.6925(4) 0.0387(11) Uani 1 1 d . . . . .
C3 C 0.9523(5) 0.8645(3) 0.6160(4) 0.0423(12) Uani 1 1 d . . . . .
H3 H 0.9369 0.8655 0.5595 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9823(5) 0.9525(3) 0.7001(4) 0.0388(11) Uani 1 1 d . . . . .
C5 C 1.0065(5) 0.9494(4) 0.7832(4) 0.0513(14) Uani 1 1 d . . . . .
H5 H 1.0259 1.0068 0.8414 0.062 Uiso 1 1 calc R U . . .
C6 C 1.0017(5) 0.8603(4) 0.7791(4) 0.0516(14) Uani 1 1 d . . . . .
H6 H 1.0205 0.8577 0.8348 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9975(5) 1.0454(3) 0.6970(3) 0.0358(11) Uani 1 1 d . . . . .
C8 C 0.9279(4) 1.1160(3) 0.7346(3) 0.0381(11) Uani 1 1 d . . . . .
C9 C 0.8214(5) 1.1011(4) 0.7756(4) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.9486(5) 1.1983(3) 0.7253(3) 0.0385(11) Uani 1 1 d . . . . .
H10 H 0.9052 1.2464 0.7522 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0314(4) 1.2115(3) 0.6774(4) 0.0379(11) Uani 1 1 d . . . . .
C12 C 1.0353(5) 1.2917(3) 0.6524(4) 0.0406(12) Uani 1 1 d . . . . .
C13 C 1.1009(5) 1.1428(4) 0.6421(4) 0.0466(13) Uani 1 1 d . . . . .
H13 H 1.1586 1.1509 0.6108 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0840(5) 1.0620(4) 0.6536(4) 0.0495(14) Uani 1 1 d . . . . .
H14 H 1.1333 1.0171 0.6312 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7719(6) 0.4154(4) 0.2758(4) 0.0621(16) Uani 1 1 d . . . . .
H15 H 0.8594 0.4268 0.2805 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6886(8) 0.3295(5) 0.1990(5) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.7188 0.2845 0.1527 0.100 Uiso 1 1 calc R U . . .
C17 C 0.5601(9) 0.3135(6) 0.1937(5) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.5024 0.2556 0.1440 0.108 Uiso 1 1 calc R U . . .
C18 C 0.5151(6) 0.3814(5) 0.2604(5) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.6066(5) 0.4679(4) 0.3372(4) 0.0563(16) Uani 1 1 d . . . . .
C20 C 0.3805(7) 0.3724(7) 0.2585(7) 0.093(3) Uani 1 1 d . . . . .
H20 H 0.3183 0.3173 0.2087 0.112 Uiso 1 1 calc R U . . .
C21 C 0.3440(7) 0.4406(8) 0.3258(7) 0.101(3) Uani 1 1 d . . . . .
H21 H 0.2565 0.4320 0.3212 0.121 Uiso 1 1 calc R U . . .
C22 C 0.4331(6) 0.5266(6) 0.4047(6) 0.074(2) Uani 1 1 d . . . . .
C23 C 0.5666(5) 0.5404(4) 0.4089(4) 0.0502(14) Uani 1 1 d . . . . .
C24 C 0.4010(7) 0.6002(7) 0.4803(7) 0.086(3) Uani 1 1 d . . . . .
H24 H 0.3150 0.5941 0.4798 0.103 Uiso 1 1 calc R U . . .
C25 C 0.4916(7) 0.6787(7) 0.5530(6) 0.084(2) Uani 1 1 d . . . . .
H25 H 0.4698 0.7265 0.6030 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6200(6) 0.6860(5) 0.5509(5) 0.0664(17) Uani 1 1 d . . . . .
H26 H 0.6831 0.7402 0.6011 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5722(8) 1.2389(6) 0.7143(6) 0.085(2) Uani 1 1 d . . . . .
H27 H 0.6312 1.2960 0.7641 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5252(10) 1.2332(9) 0.6274(8) 0.112(3) Uani 1 1 d . . . . .
H28 H 0.5525 1.2858 0.6195 0.135 Uiso 1 1 calc R U . . .
C29 C 0.4388(11) 1.1496(11) 0.5537(7) 0.119(4) Uani 1 1 d . . . . .
H29 H 0.4058 1.1454 0.4955 0.143 Uiso 1 1 calc R U . . .
C30 C 0.3999(8) 1.0705(8) 0.5658(6) 0.094(3) Uani 1 1 d . . . . .
C31 C 0.4493(6) 1.0812(5) 0.6555(5) 0.0669(18) Uani 1 1 d . . . . .
C32 C 0.3114(10) 0.9797(10) 0.4911(7) 0.127(5) Uani 1 1 d . . . . .
H32 H 0.2776 0.9723 0.4316 0.153 Uiso 1 1 calc R U . . .
C33 C 0.2771(10) 0.9063(9) 0.5053(8) 0.132(5) Uani 1 1 d . . . . .
H33 H 0.2232 0.8474 0.4543 0.158 Uiso 1 1 calc R U . . .
C34 C 0.3196(6) 0.9143(6) 0.5959(6) 0.086(3) Uani 1 1 d . . . . .
C35 C 0.4088(5) 1.0037(5) 0.6722(5) 0.0635(18) Uani 1 1 d . . . . .
C36 C 0.2782(7) 0.8418(6) 0.6161(8) 0.108(4) Uani 1 1 d . . . . .
H36 H 0.2206 0.7827 0.5685 0.130 Uiso 1 1 calc R U . . .
C37 C 0.3221(8) 0.8579(6) 0.7049(9) 0.109(3) Uani 1 1 d . . . . .
H37 H 0.2936 0.8105 0.7192 0.131 Uiso 1 1 calc R U . . .
C38 C 0.4108(6) 0.9462(5) 0.7755(6) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.4412 0.9553 0.8361 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3204(6) 1.1949(5) 0.9017(5) 0.0720(19) Uani 1 1 d . . . . .
H39 H 0.2924 1.1289 0.8549 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2324(6) 1.2391(6) 0.9416(6) 0.082(2) Uani 1 1 d . . . . .
H40 H 0.1466 1.2044 0.9207 0.098 Uiso 1 1 calc R U . . .
C41 C 0.2714(7) 1.3350(6) 1.0124(5) 0.080(2) Uani 1 1 d . . . . .
H41 H 0.2128 1.3656 1.0416 0.096 Uiso 1 1 calc R U . . .
C42 C 0.3993(6) 1.3869(4) 1.0408(4) 0.0575(15) Uani 1 1 d . . . . .
C43 C 0.4835(5) 1.3367(4) 0.9943(4) 0.0468(13) Uani 1 1 d . . . . .
C44 C 0.4463(8) 1.4870(5) 1.1137(5) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.3911 1.5193 1.1457 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5702(8) 1.5360(5) 1.1373(5) 0.077(2) Uani 1 1 d . . . . .
H45 H 0.5989 1.6016 1.1850 0.093 Uiso 1 1 calc R U . . .
C46 C 0.6569(7) 1.4882(4) 1.0900(4) 0.0657(17) Uani 1 1 d . . . . .
C47 C 0.6158(5) 1.3882(4) 1.0189(4) 0.0491(14) Uani 1 1 d . . . . .
C48 C 0.7859(8) 1.5355(5) 1.1099(5) 0.084(2) Uani 1 1 d . . . . .
H48 H 0.8178 1.6014 1.1565 0.101 Uiso 1 1 calc R U . . .
C49 C 0.8631(8) 1.4876(6) 1.0633(6) 0.094(3) Uani 1 1 d . . . . .
H49 H 0.9479 1.5195 1.0761 0.113 Uiso 1 1 calc R U . . .
C50 C 0.8135(6) 1.3871(5) 0.9939(5) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.8678 1.3539 0.9616 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6719(2) 1.11281(13) 0.99268(12) 0.0850(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.257(3) 2_776 ?
Cd1 O1 2.299(3) . ?
Cd1 O7 2.309(3) . ?
Cd1 N2 2.323(4) . ?
Cd1 N1 2.334(4) . ?
Cd1 N3 2.375(4) . ?
Cd2 O5 2.276(4) . ?
Cd2 N4 2.367(5) . ?
Cd2 N5 2.377(5) . ?
Cd2 N7 2.401(5) . ?
Cd2 N6 2.444(5) . ?
Cd2 Cl1 2.5048(18) . ?
N1 C2 1.337(6) . ?
N1 C3 1.338(6) . ?
N2 C15 1.312(7) . ?
N2 C19 1.354(7) . ?
N3 C26 1.321(7) . ?
N3 C23 1.355(7) . ?
N4 C27 1.326(8) . ?
N4 C31 1.373(8) . ?
N5 C38 1.316(8) . ?
N5 C35 1.355(8) . ?
N6 C39 1.338(7) . ?
N6 C43 1.362(7) . ?
N7 C50 1.297(7) . ?
N7 C47 1.359(7) . ?
O1 C1 1.270(6) . ?
O2 C1 1.225(6) . ?
O3 C12 1.255(6) . ?
O3 Cd1 2.257(3) 2_776 ?
O4 C12 1.237(6) . ?
O5 C9 1.264(7) . ?
O6 C9 1.231(6) . ?
O7 H1W 0.8501 . ?
O7 H2W 0.8500 . ?
O8 H3W 0.8501 . ?
O8 H4W 0.8955 . ?
O9 H5W 0.8501 . ?
O9 H6W 0.9076 . ?
O10 H7W 0.8709 . ?
O10 H8W 0.8500 . ?
O11 H9W 0.6197 . ?
O11 H10W 0.8501 . ?
O12 H11W 0.8500 . ?
O12 H12W 0.8823 . ?
C1 C2 1.530(6) . ?
C2 C6 1.377(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(7) . ?
C4 C7 1.491(6) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C14 1.374(7) . ?
C7 C8 1.405(6) . ?
C8 C10 1.386(6) . ?
C8 C9 1.513(7) . ?
C10 C11 1.381(7) . ?
C10 H10 0.9300 . ?
C11 C13 1.377(7) . ?
C11 C12 1.513(6) . ?
C13 C14 1.381(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.386(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.424(8) . ?
C18 C20 1.451(11) . ?
C19 C23 1.415(8) . ?
C20 C21 1.322(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(11) . ?
C21 H21 0.9300 . ?
C22 C24 1.411(11) . ?
C22 C23 1.428(8) . ?
C24 C25 1.342(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.389(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(10) . ?
C30 C32 1.435(14) . ?
C31 C35 1.424(9) . ?
C32 C33 1.320(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.425(14) . ?
C33 H33 0.9300 . ?
C34 C36 1.394(12) . ?
C34 C35 1.435(9) . ?
C36 C37 1.345(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.360(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.363(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.406(8) . ?
C42 C44 1.420(9) . ?
C43 C47 1.442(8) . ?
C44 C45 1.353(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.421(9) . ?
C45 H45 0.9300 . ?
C46 C48 1.406(10) . ?
C46 C47 1.410(8) . ?
C48 C49 1.330(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.412(9) . ?
C49 H49 0.9300 . ?
C50 H50 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
O3 Cd1 O1 156.63(13) 2_776 . ?
O3 Cd1 O7 86.80(12) 2_776 . ?
O1 Cd1 O7 86.50(12) . . ?
O3 Cd1 N2 93.92(14) 2_776 . ?
O1 Cd1 N2 109.02(14) . . ?
O7 Cd1 N2 95.71(14) . . ?
O3 Cd1 N1 88.35(14) 2_776 . ?
O1 Cd1 N1 71.55(13) . . ?
O7 Cd1 N1 103.53(13) . . ?
N2 Cd1 N1 160.73(15) . . ?
O3 Cd1 N3 101.52(14) 2_776 . ?
O1 Cd1 N3 90.45(14) . . ?
O7 Cd1 N3 164.70(14) . . ?
N2 Cd1 N3 71.14(16) . . ?
N1 Cd1 N3 89.65(15) . . ?
O5 Cd2 N4 86.44(17) . . ?
O5 Cd2 N5 117.05(17) . . ?
N4 Cd2 N5 70.6(2) . . ?
O5 Cd2 N7 82.86(17) . . ?
N4 Cd2 N7 96.54(18) . . ?
N5 Cd2 N7 154.46(17) . . ?
O5 Cd2 N6 150.36(16) . . ?
N4 Cd2 N6 87.96(16) . . ?
N5 Cd2 N6 88.18(16) . . ?
N7 Cd2 N6 68.91(16) . . ?
O5 Cd2 Cl1 96.69(12) . . ?
N4 Cd2 Cl1 164.07(14) . . ?
N5 Cd2 Cl1 94.23(15) . . ?
N7 Cd2 Cl1 99.34(12) . . ?
N6 Cd2 Cl1 96.61(12) . . ?
C2 N1 C3 119.0(4) . . ?
C2 N1 Cd1 115.3(3) . . ?
C3 N1 Cd1 125.4(3) . . ?
C15 N2 C19 120.0(5) . . ?
C15 N2 Cd1 123.8(4) . . ?
C19 N2 Cd1 116.1(4) . . ?
C26 N3 C23 118.7(5) . . ?
C26 N3 Cd1 126.7(4) . . ?
C23 N3 Cd1 114.5(4) . . ?
C27 N4 C31 118.9(6) . . ?
C27 N4 Cd2 125.5(5) . . ?
C31 N4 Cd2 115.6(4) . . ?
C38 N5 C35 118.2(6) . . ?
C38 N5 Cd2 126.1(5) . . ?
C35 N5 Cd2 115.5(4) . . ?
C39 N6 C43 116.8(5) . . ?
C39 N6 Cd2 126.9(4) . . ?
C43 N6 Cd2 115.9(3) . . ?
C50 N7 C47 118.2(5) . . ?
C50 N7 Cd2 124.5(4) . . ?
C47 N7 Cd2 116.9(3) . . ?
C1 O1 Cd1 119.0(3) . . ?
C12 O3 Cd1 129.6(3) . 2_776 ?
C9 O5 Cd2 114.3(4) . . ?
Cd1 O7 H1W 116.0 . . ?
Cd1 O7 H2W 89.1 . . ?
H1W O7 H2W 126.7 . . ?
H3W O8 H4W 87.0 . . ?
H5W O9 H6W 84.6 . . ?
H7W O10 H8W 143.9 . . ?
H9W O11 H10W 121.3 . . ?
H11W O12 H12W 86.7 . . ?
O2 C1 O1 125.4(5) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 116.9(5) . . ?
N1 C2 C6 120.9(4) . . ?
N1 C2 C1 116.8(4) . . ?
C6 C2 C1 122.3(5) . . ?
N1 C3 C4 123.3(5) . . ?
N1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 117.3(5) . . ?
C3 C4 C7 118.7(5) . . ?
C5 C4 C7 123.7(5) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C2 C6 C5 119.9(5) . . ?
C2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C14 C7 C8 118.3(4) . . ?
C14 C7 C4 117.6(4) . . ?
C8 C7 C4 124.2(4) . . ?
C10 C8 C7 118.6(4) . . ?
C10 C8 C9 118.3(4) . . ?
C7 C8 C9 122.8(4) . . ?
O6 C9 O5 125.4(5) . . ?
O6 C9 C8 118.0(5) . . ?
O5 C9 C8 116.4(5) . . ?
C11 C10 C8 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C8 C10 H10 118.9 . . ?
C13 C11 C10 118.7(4) . . ?
C13 C11 C12 119.1(5) . . ?
C10 C11 C12 121.7(4) . . ?
O4 C12 O3 125.7(5) . . ?
O4 C12 C11 118.5(5) . . ?
O3 C12 C11 115.8(4) . . ?
C11 C13 C14 119.4(5) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C7 C14 C13 122.6(5) . . ?
C7 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N2 C15 C16 123.3(7) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 117.5(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.0(7) . . ?
C17 C18 C20 124.9(7) . . ?
C19 C18 C20 117.1(8) . . ?
N2 C19 C23 119.3(5) . . ?
N2 C19 C18 120.0(6) . . ?
C23 C19 C18 120.8(6) . . ?
C21 C20 C18 121.7(7) . . ?
C21 C20 H20 119.1 . . ?
C18 C20 H20 119.1 . . ?
C20 C21 C22 122.7(7) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C24 C22 C21 125.4(7) . . ?
C24 C22 C23 116.6(7) . . ?
C21 C22 C23 118.0(8) . . ?
N3 C23 C19 118.9(5) . . ?
N3 C23 C22 121.3(6) . . ?
C19 C23 C22 119.7(6) . . ?
C25 C24 C22 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C22 C24 H24 119.2 . . ?
C24 C25 C26 117.7(7) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
N3 C26 C25 124.1(7) . . ?
N3 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N4 C27 C28 122.4(9) . . ?
N4 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 119.4(9) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.9(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.0(9) . . ?
C29 C30 C32 123.1(10) . . ?
C31 C30 C32 118.9(10) . . ?
N4 C31 C30 121.3(8) . . ?
N4 C31 C35 118.6(6) . . ?
C30 C31 C35 120.0(8) . . ?
C33 C32 C30 121.3(12) . . ?
C33 C32 H32 119.4 . . ?
C30 C32 H32 119.4 . . ?
C32 C33 C34 122.4(11) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C36 C34 C33 124.5(9) . . ?
C36 C34 C35 117.6(8) . . ?
C33 C34 C35 118.0(10) . . ?
N5 C35 C31 119.1(6) . . ?
N5 C35 C34 121.5(7) . . ?
C31 C35 C34 119.3(8) . . ?
C37 C36 C34 119.6(8) . . ?
C37 C36 H36 120.2 . . ?
C34 C36 H36 120.2 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N5 C38 C37 123.3(8) . . ?
N5 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N6 C39 C40 124.2(6) . . ?
N6 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C41 119.3(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 119.6(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 117.6(6) . . ?
C41 C42 C44 122.6(6) . . ?
C43 C42 C44 119.8(6) . . ?
N6 C43 C42 122.4(5) . . ?
N6 C43 C47 117.9(5) . . ?
C42 C43 C47 119.7(5) . . ?
C45 C44 C42 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C42 C44 H44 119.5 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C48 C46 C47 116.2(6) . . ?
C48 C46 C45 123.4(6) . . ?
C47 C46 C45 120.4(6) . . ?
N7 C47 C46 122.5(6) . . ?
N7 C47 C43 119.1(5) . . ?
C46 C47 C43 118.4(6) . . ?
C49 C48 C46 121.1(7) . . ?
C49 C48 H48 119.5 . . ?
C46 C48 H48 119.5 . . ?
C48 C49 C50 118.6(7) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
N7 C50 C49 123.4(7) . . ?
N7 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?

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
Cd1 O1 C1 O2 174.0(4) . . . . ?
Cd1 O1 C1 C2 -4.7(6) . . . . ?
C3 N1 C2 C6 0.4(7) . . . . ?
Cd1 N1 C2 C6 -174.3(4) . . . . ?
C3 N1 C2 C1 -179.8(4) . . . . ?
Cd1 N1 C2 C1 5.4(5) . . . . ?
O2 C1 C2 N1 -179.4(5) . . . . ?
O1 C1 C2 N1 -0.7(7) . . . . ?
O2 C1 C2 C6 0.4(8) . . . . ?
O1 C1 C2 C6 179.1(5) . . . . ?
C2 N1 C3 C4 -1.5(8) . . . . ?
Cd1 N1 C3 C4 172.7(4) . . . . ?
N1 C3 C4 C5 0.8(8) . . . . ?
N1 C3 C4 C7 175.9(4) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C7 C4 C5 C6 -173.8(5) . . . . ?
N1 C2 C6 C5 1.3(8) . . . . ?
C1 C2 C6 C5 -178.5(5) . . . . ?
C4 C5 C6 C2 -2.0(9) . . . . ?
C3 C4 C7 C14 -54.6(7) . . . . ?
C5 C4 C7 C14 120.0(6) . . . . ?
C3 C4 C7 C8 124.6(5) . . . . ?
C5 C4 C7 C8 -60.7(7) . . . . ?
C14 C7 C8 C10 0.8(7) . . . . ?
C4 C7 C8 C10 -178.5(4) . . . . ?
C14 C7 C8 C9 174.1(5) . . . . ?
C4 C7 C8 C9 -5.1(8) . . . . ?
Cd2 O5 C9 O6 -14.3(7) . . . . ?
Cd2 O5 C9 C8 158.9(3) . . . . ?
C10 C8 C9 O6 131.0(5) . . . . ?
C7 C8 C9 O6 -42.3(7) . . . . ?
C10 C8 C9 O5 -42.7(7) . . . . ?
C7 C8 C9 O5 143.9(5) . . . . ?
C7 C8 C10 C11 2.4(7) . . . . ?
C9 C8 C10 C11 -171.2(5) . . . . ?
C8 C10 C11 C13 -3.5(7) . . . . ?
C8 C10 C11 C12 168.9(4) . . . . ?
Cd1 O3 C12 O4 -16.3(8) 2_776 . . . ?
Cd1 O3 C12 C11 163.5(3) 2_776 . . . ?
C13 C11 C12 O4 171.2(5) . . . . ?
C10 C11 C12 O4 -1.2(7) . . . . ?
C13 C11 C12 O3 -8.6(7) . . . . ?
C10 C11 C12 O3 179.0(5) . . . . ?
C10 C11 C13 C14 1.4(8) . . . . ?
C12 C11 C13 C14 -171.2(5) . . . . ?
C8 C7 C14 C13 -2.9(8) . . . . ?
C4 C7 C14 C13 176.4(5) . . . . ?
C11 C13 C14 C7 1.8(9) . . . . ?
C19 N2 C15 C16 -1.1(9) . . . . ?
Cd1 N2 C15 C16 179.3(5) . . . . ?
N2 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 2.0(11) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C16 C17 C18 C20 177.5(7) . . . . ?
C15 N2 C19 C23 -179.1(5) . . . . ?
Cd1 N2 C19 C23 0.5(6) . . . . ?
C15 N2 C19 C18 1.2(8) . . . . ?
Cd1 N2 C19 C18 -179.2(4) . . . . ?
C17 C18 C19 N2 0.3(9) . . . . ?
C20 C18 C19 N2 -179.2(6) . . . . ?
C17 C18 C19 C23 -179.4(6) . . . . ?
C20 C18 C19 C23 1.1(9) . . . . ?
C17 C18 C20 C21 179.6(8) . . . . ?
C19 C18 C20 C21 -1.0(11) . . . . ?
C18 C20 C21 C22 -0.7(13) . . . . ?
C20 C21 C22 C24 -177.6(8) . . . . ?
C20 C21 C22 C23 2.2(11) . . . . ?
C26 N3 C23 C19 -177.0(5) . . . . ?
Cd1 N3 C23 C19 1.2(6) . . . . ?
C26 N3 C23 C22 1.0(8) . . . . ?
Cd1 N3 C23 C22 179.3(4) . . . . ?
N2 C19 C23 N3 -1.2(8) . . . . ?
C18 C19 C23 N3 178.5(5) . . . . ?
N2 C19 C23 C22 -179.3(5) . . . . ?
C18 C19 C23 C22 0.4(8) . . . . ?
C24 C22 C23 N3 -0.2(8) . . . . ?
C21 C22 C23 N3 179.9(6) . . . . ?
C24 C22 C23 C19 177.8(5) . . . . ?
C21 C22 C23 C19 -2.1(8) . . . . ?
C21 C22 C24 C25 179.2(7) . . . . ?
C23 C22 C24 C25 -0.7(10) . . . . ?
C22 C24 C25 C26 0.8(11) . . . . ?
C23 N3 C26 C25 -1.0(9) . . . . ?
Cd1 N3 C26 C25 -179.0(5) . . . . ?
C24 C25 C26 N3 0.1(10) . . . . ?
C31 N4 C27 C28 0.3(10) . . . . ?
Cd2 N4 C27 C28 177.3(5) . . . . ?
N4 C27 C28 C29 -0.1(12) . . . . ?
C27 C28 C29 C30 -0.9(13) . . . . ?
C28 C29 C30 C31 1.7(12) . . . . ?
C28 C29 C30 C32 -178.7(8) . . . . ?
C27 N4 C31 C30 0.6(9) . . . . ?
Cd2 N4 C31 C30 -176.7(5) . . . . ?
C27 N4 C31 C35 -178.7(5) . . . . ?
Cd2 N4 C31 C35 4.0(7) . . . . ?
C29 C30 C31 N4 -1.6(10) . . . . ?
C32 C30 C31 N4 178.8(6) . . . . ?
C29 C30 C31 C35 177.7(6) . . . . ?
C32 C30 C31 C35 -1.9(10) . . . . ?
C29 C30 C32 C33 179.8(10) . . . . ?
C31 C30 C32 C33 -0.6(14) . . . . ?
C30 C32 C33 C34 3.4(17) . . . . ?
C32 C33 C34 C36 174.8(9) . . . . ?
C32 C33 C34 C35 -3.6(14) . . . . ?
C38 N5 C35 C31 177.4(5) . . . . ?
Cd2 N5 C35 C31 -7.2(7) . . . . ?
C38 N5 C35 C34 -1.3(9) . . . . ?
Cd2 N5 C35 C34 174.1(4) . . . . ?
N4 C31 C35 N5 2.2(8) . . . . ?
C30 C31 C35 N5 -177.1(5) . . . . ?
N4 C31 C35 C34 -179.1(5) . . . . ?
C30 C31 C35 C34 1.5(9) . . . . ?
C36 C34 C35 N5 1.2(9) . . . . ?
C33 C34 C35 N5 179.7(6) . . . . ?
C36 C34 C35 C31 -177.4(6) . . . . ?
C33 C34 C35 C31 1.1(9) . . . . ?
C33 C34 C36 C37 -178.3(8) . . . . ?
C35 C34 C36 C37 0.1(11) . . . . ?
C34 C36 C37 C38 -1.3(13) . . . . ?
C35 N5 C38 C37 0.1(10) . . . . ?
Cd2 N5 C38 C37 -174.8(5) . . . . ?
C36 C37 C38 N5 1.3(12) . . . . ?
C43 N6 C39 C40 0.2(10) . . . . ?
Cd2 N6 C39 C40 172.8(6) . . . . ?
N6 C39 C40 C41 -2.0(12) . . . . ?
C39 C40 C41 C42 1.9(12) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C40 C41 C42 C44 179.7(7) . . . . ?
C39 N6 C43 C42 1.7(8) . . . . ?
Cd2 N6 C43 C42 -171.8(4) . . . . ?
C39 N6 C43 C47 -177.8(5) . . . . ?
Cd2 N6 C43 C47 8.7(6) . . . . ?
C41 C42 C43 N6 -1.6(9) . . . . ?
C44 C42 C43 N6 178.5(5) . . . . ?
C41 C42 C43 C47 177.8(5) . . . . ?
C44 C42 C43 C47 -2.1(8) . . . . ?
C41 C42 C44 C45 -177.8(7) . . . . ?
C43 C42 C44 C45 2.1(10) . . . . ?
C42 C44 C45 C46 -0.4(11) . . . . ?
C44 C45 C46 C48 178.6(7) . . . . ?
C44 C45 C46 C47 -1.2(10) . . . . ?
C50 N7 C47 C46 -2.3(9) . . . . ?
Cd2 N7 C47 C46 171.2(4) . . . . ?
C50 N7 C47 C43 177.9(5) . . . . ?
Cd2 N7 C47 C43 -8.7(7) . . . . ?
C48 C46 C47 N7 1.4(9) . . . . ?
C45 C46 C47 N7 -178.7(6) . . . . ?
C48 C46 C47 C43 -178.7(5) . . . . ?
C45 C46 C47 C43 1.2(9) . . . . ?
N6 C43 C47 N7 -0.2(8) . . . . ?
C42 C43 C47 N7 -179.6(5) . . . . ?
N6 C43 C47 C46 179.9(5) . . . . ?
C42 C43 C47 C46 0.5(8) . . . . ?
C47 C46 C48 C49 0.2(11) . . . . ?
C45 C46 C48 C49 -179.6(7) . . . . ?
C46 C48 C49 C50 -1.0(13) . . . . ?
C47 N7 C50 C49 1.5(10) . . . . ?
Cd2 N7 C50 C49 -171.4(6) . . . . ?
C48 C49 C50 N7 0.1(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
O12 H11W O10 0.85 1.97 2.822(19) 177.9 .
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O10 H8W O5 0.85 2.33 3.182(9) 178.7 2_777
O10 H7W O2 0.87 1.92 2.787(9) 170.9 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
O12 H11W O10 0.85 1.97 2.822(19) 177.9 .
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O10 H8W O5 0.85 2.33 3.182(9) 178.7 2_777
O10 H7W O2 0.87 1.92 2.787(9) 170.9 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
O7 H1W O1 0.85 1.85 2.700(5) 179.6 2_766
O7 H2W O3 0.85 2.59 3.137(5) 123.1 2_776
O7 H2W O4 0.85 1.83 2.680(5) 179.5 2_776
O8 H3W O6 0.85 1.97 2.816(7) 179.0 .
O9 H5W O4 0.85 1.97 2.818(7) 178.7 1_545
O11 H9W O12 0.62 2.19 2.68(3) 138.2 2_666
O11 H10W Cl1 0.85 2.19 3.036(12) 178.2 2_666
C15 H15 O2 0.93 2.46 3.202(8) 137.4 2_766
C16 H16 Cl1 0.93 2.67 3.506(7) 149.4 1_544
C26 H26 O8 0.93 2.53 3.191(10) 128.2 .
C50 H50 O5 0.93 2.47 3.097(8) 125.2 .

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_349-18Zn
_database_code_depnum_ccdc_archive 'CCDC 1876108'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 N3 O6 Zn'
_chemical_formula_weight         506.76

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

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

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

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

_cell_length_a                   11.1605(5)
_cell_length_b                   16.7367(6)
_cell_length_c                   11.5906(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.214(5)
_cell_angle_gamma                90
_cell_volume                     2098.73(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7299
_cell_measurement_theta_min      3.627
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   0.732
_exptl_transmission_factor_max   0.774
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.220
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7299
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.627
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3705
_reflns_number_gt                2824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0478P)²+1.5315P] 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         3705
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 1.10905(4) 0.13877(2) 0.65809(4) 0.02940(17) Uani 1 1 d . . . . .
N1 N 1.1356(3) 0.12241(17) 0.4838(3) 0.0272(7) Uani 1 1 d . . . . .
N2 N 1.0940(3) 0.26279(19) 0.6713(3) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.9141(3) 0.15886(19) 0.5971(3) 0.0362(8) Uani 1 1 d . . . . .
O1 O 1.4529(3) 0.0900(2) 0.6116(3) 0.0489(8) Uani 1 1 d . . . . .
O2 O 1.3008(3) 0.12859(16) 0.6935(2) 0.0373(7) Uani 1 1 d . . . . .
O3 O 0.8788(3) -0.09719(17) 0.1270(3) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.9207(3) -0.02649(16) 0.2918(3) 0.0432(7) Uani 1 1 d . . . . .
O5 O 0.6809(3) 0.20375(18) -0.2122(3) 0.0634(10) Uani 1 1 d . . . . .
O6 O 0.6321(3) 0.07523(17) -0.2002(3) 0.0498(8) Uani 1 1 d . . . . .
H1 H 0.5744 0.0865 -0.2568 0.075 Uiso 1 1 calc R U . . .
C1 C 1.3440(4) 0.1088(2) 0.6073(4) 0.0311(9) Uani 1 1 d . . . . .
C2 C 1.2541(3) 0.1059(2) 0.4855(3) 0.0259(8) Uani 1 1 d . . . . .
C3 C 1.0519(4) 0.1221(2) 0.3800(3) 0.0297(9) Uani 1 1 d . . . . .
H3 H 0.9706 0.1345 0.3796 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0792(3) 0.1045(2) 0.2727(3) 0.0259(8) Uani 1 1 d . . . . .
C5 C 1.1999(4) 0.0865(2) 0.2752(4) 0.0366(10) Uani 1 1 d . . . . .
H5 H 1.2222 0.0736 0.2052 0.044 Uiso 1 1 calc R U . . .
C6 C 1.2889(4) 0.0876(2) 0.3831(4) 0.0357(10) Uani 1 1 d . . . . .
H6 H 1.3711 0.0760 0.3857 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9814(3) 0.1081(2) 0.1587(3) 0.0266(8) Uani 1 1 d . . . . .
C8 C 0.9050(3) 0.0440(2) 0.1124(3) 0.0265(8) Uani 1 1 d . . . . .
C9 C 0.9025(4) -0.0333(2) 0.1798(4) 0.0344(10) Uani 1 1 d . . . . .
C10 C 0.8174(4) 0.0533(2) 0.0050(3) 0.0290(9) Uani 1 1 d . . . . .
H10 H 0.7689 0.0098 -0.0277 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8005(4) 0.1256(2) -0.0546(3) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.6984(4) 0.1400(3) -0.1642(4) 0.0383(10) Uani 1 1 d . . . . .
C13 C 0.8771(4) 0.1891(2) -0.0073(4) 0.0352(10) Uani 1 1 d . . . . .
H13 H 0.8676 0.2379 -0.0467 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9667(4) 0.1806(2) 0.0970(4) 0.0339(10) Uani 1 1 d . . . . .
H14 H 1.0181 0.2234 0.1268 0.041 Uiso 1 1 calc R U . . .
C15 C 1.1873(5) 0.3125(3) 0.7169(4) 0.0459(12) Uani 1 1 d . . . . .
H15 H 1.2649 0.2905 0.7492 0.055 Uiso 1 1 calc R U . . .
C16 C 1.1755(6) 0.3937(3) 0.7190(5) 0.0617(16) Uani 1 1 d . . . . .
H16 H 1.2416 0.4261 0.7553 0.074 Uiso 1 1 calc R U . . .
C17 C 1.0615(7) 0.4257(3) 0.6652(6) 0.078(2) Uani 1 1 d . . . . .
H17 H 1.0508 0.4808 0.6612 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9640(6) 0.3760(3) 0.6175(6) 0.0693(18) Uani 1 1 d . . . . .
H18 H 0.8867 0.3972 0.5820 0.083 Uiso 1 1 calc R U . . .
C19 C 0.9818(5) 0.2942(2) 0.6226(4) 0.0427(11) Uani 1 1 d . . . . .
C20 C 0.8804(4) 0.2358(2) 0.5798(4) 0.0389(10) Uani 1 1 d . . . . .
C21 C 0.7594(5) 0.2561(3) 0.5270(5) 0.0557(14) Uani 1 1 d . . . . .
H21 H 0.7371 0.3094 0.5125 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6712(5) 0.1961(3) 0.4957(5) 0.0581(14) Uani 1 1 d . . . . .
H22 H 0.5892 0.2089 0.4609 0.070 Uiso 1 1 calc R U . . .
C23 C 0.7063(4) 0.1184(3) 0.5166(4) 0.0506(12) Uani 1 1 d . . . . .
H23 H 0.6488 0.0773 0.4974 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8285(4) 0.1023(3) 0.5666(4) 0.0443(11) Uani 1 1 d . . . . .
H24 H 0.8526 0.0492 0.5798 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.018(3) 3_756 ?
Zn1 O2 2.085(3) . ?
Zn1 N2 2.091(3) . ?
Zn1 N1 2.130(3) . ?
Zn1 N3 2.143(3) . ?
N1 C3 1.330(5) . ?
N1 C2 1.346(5) . ?
N2 C15 1.337(5) . ?
N2 C19 1.347(6) . ?
N3 C24 1.330(5) . ?
N3 C20 1.343(5) . ?
O1 C1 1.245(5) . ?
O2 C1 1.255(5) . ?
O3 C9 1.228(5) . ?
O4 C9 1.269(5) . ?
O4 Zn1 2.018(3) 3_756 ?
O5 C12 1.197(5) . ?
O6 C12 1.321(5) . ?
O6 H1 0.8200 . ?
C1 C2 1.519(5) . ?
C2 C6 1.372(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 C7 1.494(5) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.393(5) . ?
C7 C14 1.397(5) . ?
C8 C10 1.390(5) . ?
C8 C9 1.515(5) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.389(5) . ?
C11 C12 1.503(6) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.485(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.391(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9300 . ?
C24 H24 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
O4 Zn1 O2 95.77(11) 3_756 . ?
O4 Zn1 N2 151.81(13) 3_756 . ?
O2 Zn1 N2 99.44(12) . . ?
O4 Zn1 N1 102.94(12) 3_756 . ?
O2 Zn1 N1 78.50(11) . . ?
N2 Zn1 N1 103.27(12) . . ?
O4 Zn1 N3 90.90(12) 3_756 . ?
O2 Zn1 N3 171.06(12) . . ?
N2 Zn1 N3 76.99(13) . . ?
N1 Zn1 N3 94.24(13) . . ?
C3 N1 C2 118.8(3) . . ?
C3 N1 Zn1 128.9(3) . . ?
C2 N1 Zn1 112.2(2) . . ?
C15 N2 C19 118.5(4) . . ?
C15 N2 Zn1 125.3(3) . . ?
C19 N2 Zn1 116.1(3) . . ?
C24 N3 C20 119.2(4) . . ?
C24 N3 Zn1 125.5(3) . . ?
C20 N3 Zn1 115.1(3) . . ?
C1 O2 Zn1 116.2(3) . . ?
C9 O4 Zn1 102.4(2) . 3_756 ?
C12 O6 H1 109.5 . . ?
O1 C1 O2 126.7(4) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 116.9(3) . . ?
N1 C2 C6 121.3(4) . . ?
N1 C2 C1 115.5(3) . . ?
C6 C2 C1 123.2(3) . . ?
N1 C3 C4 123.6(4) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C7 121.9(3) . . ?
C3 C4 C7 120.8(3) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C6 C5 119.2(4) . . ?
C2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C14 119.2(3) . . ?
C8 C7 C4 123.8(3) . . ?
C14 C7 C4 117.1(3) . . ?
C10 C8 C7 119.2(3) . . ?
C10 C8 C9 117.4(3) . . ?
C7 C8 C9 123.0(3) . . ?
O3 C9 O4 123.3(4) . . ?
O3 C9 C8 121.0(4) . . ?
O4 C9 C8 115.7(3) . . ?
C11 C10 C8 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C8 C10 H10 119.2 . . ?
C10 C11 C13 118.5(4) . . ?
C10 C11 C12 123.0(4) . . ?
C13 C11 C12 118.5(4) . . ?
O5 C12 O6 124.7(4) . . ?
O5 C12 C11 122.6(4) . . ?
O6 C12 C11 112.7(4) . . ?
C14 C13 C11 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C13 C14 C7 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C7 C14 H14 119.7 . . ?
N2 C15 C16 123.8(5) . . ?
N2 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 117.5(5) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C18 120.9(5) . . ?
N2 C19 C20 115.9(3) . . ?
C18 C19 C20 123.2(5) . . ?
N3 C20 C21 120.6(4) . . ?
N3 C20 C19 114.8(4) . . ?
C21 C20 C19 124.6(4) . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
N3 C24 C23 123.2(4) . . ?
N3 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?

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
Zn1 O2 C1 O1 -170.7(3) . . . . ?
Zn1 O2 C1 C2 8.2(4) . . . . ?
C3 N1 C2 C6 -1.2(5) . . . . ?
Zn1 N1 C2 C6 175.2(3) . . . . ?
C3 N1 C2 C1 179.1(3) . . . . ?
Zn1 N1 C2 C1 -4.6(4) . . . . ?
O1 C1 C2 N1 176.8(3) . . . . ?
O2 C1 C2 N1 -2.3(5) . . . . ?
O1 C1 C2 C6 -3.0(6) . . . . ?
O2 C1 C2 C6 178.0(4) . . . . ?
C2 N1 C3 C4 1.0(6) . . . . ?
Zn1 N1 C3 C4 -174.7(3) . . . . ?
N1 C3 C4 C5 0.0(6) . . . . ?
N1 C3 C4 C7 -177.9(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C7 C4 C5 C6 177.0(4) . . . . ?
N1 C2 C6 C5 0.3(6) . . . . ?
C1 C2 C6 C5 -179.9(4) . . . . ?
C4 C5 C6 C2 0.7(6) . . . . ?
C5 C4 C7 C8 94.0(5) . . . . ?
C3 C4 C7 C8 -88.2(5) . . . . ?
C5 C4 C7 C14 -86.4(5) . . . . ?
C3 C4 C7 C14 91.4(4) . . . . ?
C14 C7 C8 C10 1.0(6) . . . . ?
C4 C7 C8 C10 -179.4(3) . . . . ?
C14 C7 C8 C9 -172.0(4) . . . . ?
C4 C7 C8 C9 7.6(6) . . . . ?
Zn1 O4 C9 O3 -2.9(5) 3_756 . . . ?
Zn1 O4 C9 C8 174.0(3) 3_756 . . . ?
C10 C8 C9 O3 37.5(6) . . . . ?
C7 C8 C9 O3 -149.4(4) . . . . ?
C10 C8 C9 O4 -139.4(4) . . . . ?
C7 C8 C9 O4 33.7(5) . . . . ?
C7 C8 C10 C11 -2.8(6) . . . . ?
C9 C8 C10 C11 170.5(4) . . . . ?
C8 C10 C11 C13 2.7(6) . . . . ?
C8 C10 C11 C12 -173.7(4) . . . . ?
C10 C11 C12 O5 176.5(4) . . . . ?
C13 C11 C12 O5 0.2(6) . . . . ?
C10 C11 C12 O6 -3.5(6) . . . . ?
C13 C11 C12 O6 -179.9(4) . . . . ?
C10 C11 C13 C14 -0.8(6) . . . . ?
C12 C11 C13 C14 175.8(4) . . . . ?
C11 C13 C14 C7 -1.0(6) . . . . ?
C8 C7 C14 C13 0.9(6) . . . . ?
C4 C7 C14 C13 -178.7(4) . . . . ?
C19 N2 C15 C16 1.1(6) . . . . ?
Zn1 N2 C15 C16 176.7(3) . . . . ?
N2 C15 C16 C17 -3.4(7) . . . . ?
C15 C16 C17 C18 3.2(8) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C15 N2 C19 C18 1.4(6) . . . . ?
Zn1 N2 C19 C18 -174.6(4) . . . . ?
C15 N2 C19 C20 -176.6(4) . . . . ?
Zn1 N2 C19 C20 7.4(5) . . . . ?
C17 C18 C19 N2 -1.5(8) . . . . ?
C17 C18 C19 C20 176.3(5) . . . . ?
C24 N3 C20 C21 -2.4(6) . . . . ?
Zn1 N3 C20 C21 172.1(3) . . . . ?
C24 N3 C20 C19 177.0(4) . . . . ?
Zn1 N3 C20 C19 -8.6(5) . . . . ?
N2 C19 C20 N3 0.9(6) . . . . ?
C18 C19 C20 N3 -177.0(4) . . . . ?
N2 C19 C20 C21 -179.7(4) . . . . ?
C18 C19 C20 C21 2.3(7) . . . . ?
N3 C20 C21 C22 2.4(7) . . . . ?
C19 C20 C21 C22 -176.9(4) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C20 N3 C24 C23 0.7(7) . . . . ?
Zn1 N3 C24 C23 -173.1(3) . . . . ?
C22 C23 C24 N3 0.9(7) . . . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_350-16Pb
_database_code_depnum_ccdc_archive 'CCDC 1876111'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 N O8 Pb'
_chemical_formula_weight         528.43

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'
Pb Pb -3.3944 10.1111 '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                   8.1953(3)
_cell_length_b                   8.3093(3)
_cell_length_c                   11.8067(3)
_cell_angle_alpha                107.685(3)
_cell_angle_beta                 101.541(3)
_cell_angle_gamma                99.461(3)
_cell_volume                     728.36(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4207
_cell_measurement_theta_min      3.599
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   0.087
_exptl_transmission_factor_max   0.088
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    11.628
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4207
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.599
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2582
_reflns_number_gt                2387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0166P)²+0.4279P] 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         2582
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Pb1 Pb 0.92120(3) 1.25241(3) 0.51884(2) 0.02409(9) Uani 1 1 d . . . . .
N1 N 0.6393(7) 1.1371(6) 0.3527(4) 0.0212(12) Uani 1 1 d . . . . .
O1 O 0.8193(6) 1.4746(5) 0.4611(4) 0.0298(11) Uani 1 1 d . . . . .
O2 O 0.5985(7) 1.5636(6) 0.3783(4) 0.0417(13) Uani 1 1 d . . . . .
O3 O 0.1028(7) 0.5319(6) 0.2835(4) 0.0344(12) Uani 1 1 d . . . . .
O4 O 0.2890(6) 0.7856(5) 0.3558(4) 0.0288(11) Uani 1 1 d . . . . .
O5 O 0.1029(8) 0.0924(6) -0.1014(4) 0.0455(15) Uani 1 1 d . . . . .
H5 H 0.0512 -0.0006 -0.1560 0.068 Uiso 1 1 calc R U . . .
O6 O 0.1128(7) 0.1809(6) -0.2606(4) 0.0370(12) Uani 1 1 d . . . . .
O7 O 0.0230(7) 0.2013(6) 0.2850(4) 0.0373(12) Uani 1 1 d . . . . .
H1W H 0.0478 0.3045 0.2846 0.045 Uiso 1 1 d R U . . .
H2W H 0.0905 0.1749 0.3374 0.045 Uiso 1 1 d R U . . .
O8 O 0.7576(7) 0.8835(6) 0.5452(4) 0.0412(13) Uani 1 1 d . . . . .
H3W H 0.7437 0.9854 0.5756 0.049 Uiso 1 1 d R U . . .
H4W H 0.7077 0.7829 0.4926 0.049 Uiso 1 1 d R U . . .
C1 C 0.6674(9) 1.4476(8) 0.3932(6) 0.0242(15) Uani 1 1 d . . . . .
C2 C 0.5707(9) 1.2614(8) 0.3233(5) 0.0235(14) Uani 1 1 d . . . . .
C3 C 0.4248(9) 1.2211(9) 0.2298(6) 0.0309(16) Uani 1 1 d . . . . .
H3 H 0.3796 1.3095 0.2130 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3445(9) 1.0479(8) 0.1602(5) 0.0267(15) Uani 1 1 d . . . . .
H4 H 0.2473 1.0194 0.0951 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4114(9) 0.9185(8) 0.1891(5) 0.0238(15) Uani 1 1 d . . . . .
C6 C 0.5584(10) 0.9712(8) 0.2869(5) 0.0279(16) Uani 1 1 d . . . . .
H6 H 0.6034 0.8852 0.3078 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3387(9) 0.7332(8) 0.1109(5) 0.0225(14) Uani 1 1 d . . . . .
C8 C 0.2515(8) 0.6056(7) 0.1457(5) 0.0194(13) Uani 1 1 d . . . . .
C9 C 0.2150(9) 0.6436(8) 0.2713(5) 0.0228(15) Uani 1 1 d . . . . .
C10 C 0.1833(9) 0.4356(8) 0.0604(5) 0.0240(14) Uani 1 1 d . . . . .
H10 H 0.1233 0.3510 0.0834 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2048(9) 0.3932(8) -0.0578(5) 0.0257(15) Uani 1 1 d . . . . .
C12 C 0.1344(9) 0.2134(8) -0.1512(6) 0.0278(16) Uani 1 1 d . . . . .
C13 C 0.2893(10) 0.5202(8) -0.0934(6) 0.0335(17) Uani 1 1 d . . . . .
H13 H 0.3025 0.4930 -0.1730 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3536(11) 0.6872(9) -0.0098(6) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.4088 0.7723 -0.0347 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.370(4) . ?
Pb1 O4 2.527(4) 2_676 ?
Pb1 N1 2.534(5) . ?
Pb1 O3 2.541(4) 2_676 ?
Pb1 O1 2.758(5) 2_786 ?
N1 C6 1.337(8) . ?
N1 C2 1.353(7) . ?
O1 C1 1.281(8) . ?
O1 Pb1 2.758(5) 2_786 ?
O2 C1 1.234(7) . ?
O3 C9 1.258(8) . ?
O3 Pb1 2.541(4) 2_676 ?
O4 C9 1.249(7) . ?
O4 Pb1 2.527(4) 2_676 ?
O5 C12 1.326(7) . ?
O5 H5 0.8200 . ?
O6 C12 1.206(7) . ?
O7 H1W 0.8500 . ?
O7 H2W 0.8500 . ?
O8 H3W 0.8500 . ?
O8 H4W 0.8500 . ?
C1 C2 1.504(9) . ?
C2 C3 1.370(9) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(9) . ?
C5 C7 1.481(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(8) . ?
C7 C14 1.395(8) . ?
C8 C10 1.404(8) . ?
C8 C9 1.521(8) . ?
C10 C11 1.387(8) . ?
C10 H10 0.9300 . ?
C11 C13 1.384(9) . ?
C11 C12 1.497(8) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9300 . ?
C14 H14 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 Pb1 O4 95.35(15) . 2_676 ?
O1 Pb1 N1 67.20(15) . . ?
O4 Pb1 N1 78.85(15) 2_676 . ?
O1 Pb1 O3 74.46(14) . 2_676 ?
O4 Pb1 O3 51.39(14) 2_676 2_676 ?
N1 Pb1 O3 112.29(16) . 2_676 ?
O1 Pb1 O1 66.72(18) . 2_786 ?
O4 Pb1 O1 133.76(13) 2_676 2_786 ?
N1 Pb1 O1 124.81(14) . 2_786 ?
O3 Pb1 O1 82.40(14) 2_676 2_786 ?
C6 N1 C2 117.4(6) . . ?
C6 N1 Pb1 127.9(4) . . ?
C2 N1 Pb1 114.6(4) . . ?
C1 O1 Pb1 122.2(4) . . ?
C1 O1 Pb1 121.3(4) . 2_786 ?
Pb1 O1 Pb1 113.28(18) . 2_786 ?
C9 O3 Pb1 91.9(3) . 2_676 ?
C9 O4 Pb1 92.8(4) . 2_676 ?
C12 O5 H5 109.5 . . ?
H1W O7 H2W 117.7 . . ?
H3W O8 H4W 143.0 . . ?
O2 C1 O1 124.4(6) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 117.3(5) . . ?
N1 C2 C3 122.1(6) . . ?
N1 C2 C1 117.1(6) . . ?
C3 C2 C1 120.7(6) . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 117.2(6) . . ?
C4 C5 C7 120.7(6) . . ?
C6 C5 C7 121.8(6) . . ?
N1 C6 C5 124.4(6) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C8 C7 C14 118.1(6) . . ?
C8 C7 C5 125.8(5) . . ?
C14 C7 C5 116.0(5) . . ?
C7 C8 C10 119.9(5) . . ?
C7 C8 C9 122.8(5) . . ?
C10 C8 C9 117.1(5) . . ?
O4 C9 O3 122.5(5) . . ?
O4 C9 C8 120.0(6) . . ?
O3 C9 C8 117.5(6) . . ?
C11 C10 C8 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C13 C11 C10 119.9(6) . . ?
C13 C11 C12 118.1(5) . . ?
C10 C11 C12 122.0(6) . . ?
O6 C12 O5 123.2(6) . . ?
O6 C12 C11 123.5(6) . . ?
O5 C12 C11 113.3(5) . . ?
C14 C13 C11 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C13 C14 C7 122.3(6) . . ?
C13 C14 H14 118.9 . . ?
C7 C14 H14 118.9 . . ?

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
Pb1 O1 C1 O2 166.8(5) . . . . ?
Pb1 O1 C1 O2 -34.9(8) 2_786 . . . ?
Pb1 O1 C1 C2 -15.8(7) . . . . ?
Pb1 O1 C1 C2 142.5(4) 2_786 . . . ?
C6 N1 C2 C3 -0.3(9) . . . . ?
Pb1 N1 C2 C3 175.6(5) . . . . ?
C6 N1 C2 C1 -176.8(5) . . . . ?
Pb1 N1 C2 C1 -0.9(6) . . . . ?
O2 C1 C2 N1 -171.9(5) . . . . ?
O1 C1 C2 N1 10.5(8) . . . . ?
O2 C1 C2 C3 11.5(9) . . . . ?
O1 C1 C2 C3 -166.1(6) . . . . ?
N1 C2 C3 C4 -1.3(10) . . . . ?
C1 C2 C3 C4 175.1(6) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 C7 -174.8(6) . . . . ?
C2 N1 C6 C5 1.4(9) . . . . ?
Pb1 N1 C6 C5 -173.8(4) . . . . ?
C4 C5 C6 N1 -0.9(10) . . . . ?
C7 C5 C6 N1 173.0(5) . . . . ?
C4 C5 C7 C8 -113.3(7) . . . . ?
C6 C5 C7 C8 73.0(9) . . . . ?
C4 C5 C7 C14 63.6(9) . . . . ?
C6 C5 C7 C14 -110.1(7) . . . . ?
C14 C7 C8 C10 0.7(9) . . . . ?
C5 C7 C8 C10 177.6(6) . . . . ?
C14 C7 C8 C9 -175.0(6) . . . . ?
C5 C7 C8 C9 1.8(10) . . . . ?
Pb1 O4 C9 O3 -12.5(6) 2_676 . . . ?
Pb1 O4 C9 C8 163.7(5) 2_676 . . . ?
Pb1 O3 C9 O4 12.4(6) 2_676 . . . ?
Pb1 O3 C9 C8 -163.9(5) 2_676 . . . ?
C7 C8 C9 O4 -12.8(9) . . . . ?
C10 C8 C9 O4 171.3(6) . . . . ?
C7 C8 C9 O3 163.6(6) . . . . ?
C10 C8 C9 O3 -12.2(8) . . . . ?
C7 C8 C10 C11 1.2(9) . . . . ?
C9 C8 C10 C11 177.1(6) . . . . ?
C8 C10 C11 C13 -2.1(10) . . . . ?
C8 C10 C11 C12 179.8(6) . . . . ?
C13 C11 C12 O6 -17.0(10) . . . . ?
C10 C11 C12 O6 161.1(7) . . . . ?
C13 C11 C12 O5 161.0(7) . . . . ?
C10 C11 C12 O5 -20.8(9) . . . . ?
C10 C11 C13 C14 1.1(11) . . . . ?
C12 C11 C13 C14 179.2(7) . . . . ?
C11 C13 C14 C7 0.9(12) . . . . ?
C8 C7 C14 C13 -1.7(11) . . . . ?
C5 C7 C14 C13 -178.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O6 0.93 2.60 3.189(8) 121.5 2_665
O8 H4W O2 0.85 1.85 2.702(7) 179.9 1_545
O8 H3W O4 0.85 1.92 2.765(6) 179.6 2_676
O7 H2W O8 0.85 1.90 2.754(7) 179.8 2_666
O7 H1W O3 0.85 1.87 2.723(6) 179.9 .
O5 H5 O7 0.82 1.80 2.604(6) 168.5 2

_refine_diff_density_max         1.295
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_349-8Ni
_database_code_depnum_ccdc_archive 'CCDC 1876105'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 N3 Ni O8'
_chemical_formula_weight         560.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   7.4381(5)
_cell_length_b                   12.8091(11)
_cell_length_c                   13.8818(10)
_cell_angle_alpha                113.546(8)
_cell_angle_beta                 105.247(6)
_cell_angle_gamma                93.155(6)
_cell_volume                     1150.48(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6996
_cell_measurement_theta_min      3.369
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   0.798
_exptl_transmission_factor_max   0.850
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6996
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.369
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4060
_reflns_number_gt                3596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0307P)²+0.7925P] 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         4060
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63198(4) 0.80129(3) 0.71247(2) 0.02149(11) Uani 1 1 d . . . . .
N1 N 0.8000(3) 0.67928(17) 0.72454(16) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.4778(3) 0.90987(18) 0.66202(17) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.8510(3) 0.93575(18) 0.75092(17) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.6562(3) 0.53667(15) 0.43216(13) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.6058(3) 0.70416(15) 0.54791(14) 0.0301(4) Uani 1 1 d . . . . .
O3 O 1.3147(4) 0.89526(17) 1.05918(17) 0.0567(7) Uani 1 1 d . . . . .
O4 O 1.3196(3) 0.79661(16) 0.88821(15) 0.0326(4) Uani 1 1 d . . . . .
O5 O 1.4579(3) 0.52712(18) 1.24377(16) 0.0416(5) Uani 1 1 d . . . . .
H1 H 1.5297 0.5368 1.3038 0.062 Uiso 1 1 calc R U . . .
O6 O 1.6689(3) 0.67178(16) 1.26472(15) 0.0333(4) Uani 1 1 d . . . . .
O7 O 0.3776(2) 0.69729(15) 0.68689(15) 0.0307(4) Uani 1 1 d . . . . .
H1W H 0.3473 0.7190 0.7477 0.037 Uiso 1 1 d R U . . .
H2W H 0.3905 0.6250 0.6656 0.037 Uiso 1 1 d R U . . .
O8 O 0.6528(3) 0.87903(15) 0.87760(14) 0.0289(4) Uani 1 1 d . . . . .
H3W H 0.6640 0.9518 0.8982 0.035 Uiso 1 1 d R U . . .
H4W H 0.5484 0.8527 0.8811 0.035 Uiso 1 1 d R U . . .
C1 C 0.6746(3) 0.6134(2) 0.52712(19) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.7929(3) 0.5966(2) 0.62450(19) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.8915(4) 0.5073(2) 0.6137(2) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.8797 0.4498 0.5440 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0085(4) 0.5039(2) 0.7073(2) 0.0244(5) Uani 1 1 d . . . . .
H4 H 1.0770 0.4442 0.7013 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0231(3) 0.5896(2) 0.81020(19) 0.0201(5) Uani 1 1 d . . . . .
C6 C 0.9105(3) 0.6740(2) 0.81408(19) 0.0205(5) Uani 1 1 d . . . . .
H6 H 0.9129 0.7293 0.8830 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1553(3) 0.5927(2) 0.91296(19) 0.0192(5) Uani 1 1 d . . . . .
C8 C 1.2802(3) 0.6941(2) 0.99305(19) 0.0199(5) Uani 1 1 d . . . . .
C9 C 1.3047(3) 0.8045(2) 0.9786(2) 0.0243(5) Uani 1 1 d . . . . .
C10 C 1.3970(3) 0.6938(2) 1.08913(19) 0.0229(5) Uani 1 1 d . . . . .
H10 H 1.4793 0.7614 1.1426 0.027 Uiso 1 1 calc R U . . .
C11 C 1.3934(3) 0.5949(2) 1.10706(19) 0.0227(5) Uani 1 1 d . . . . .
C12 C 1.5228(4) 0.6021(2) 1.2125(2) 0.0255(6) Uani 1 1 d . . . . .
C13 C 1.2703(3) 0.4940(2) 1.0274(2) 0.0252(5) Uani 1 1 d . . . . .
H13 H 1.2668 0.4271 1.0385 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1529(3) 0.4932(2) 0.9315(2) 0.0242(5) Uani 1 1 d . . . . .
H14 H 1.0710 0.4253 0.8785 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2941(4) 0.8943(3) 0.6163(2) 0.0361(7) Uani 1 1 d . . . . .
H15 H 0.2180 0.8302 0.6098 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2085(4) 0.9697(3) 0.5772(3) 0.0456(8) Uani 1 1 d . . . . .
H16 H 0.0776 0.9564 0.5464 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3169(4) 1.0629(3) 0.5842(2) 0.0432(8) Uani 1 1 d . . . . .
H17 H 0.2606 1.1133 0.5578 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5132(4) 1.0827(2) 0.6311(2) 0.0342(7) Uani 1 1 d . . . . .
C19 C 0.5878(4) 1.0031(2) 0.6692(2) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.6399(5) 1.1783(2) 0.6426(2) 0.0405(7) Uani 1 1 d . . . . .
H20 H 0.5928 1.2288 0.6134 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8261(5) 1.1958(2) 0.6952(2) 0.0419(8) Uani 1 1 d . . . . .
H21 H 0.9052 1.2595 0.7032 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9062(4) 1.1187(2) 0.7393(2) 0.0337(6) Uani 1 1 d . . . . .
C23 C 0.7872(4) 1.0189(2) 0.7205(2) 0.0268(6) Uani 1 1 d . . . . .
C24 C 1.0964(4) 1.1359(3) 0.8003(3) 0.0447(8) Uani 1 1 d . . . . .
H24 H 1.1797 1.2019 0.8167 0.054 Uiso 1 1 calc R U . . .
C25 C 1.1589(4) 1.0555(3) 0.8357(3) 0.0458(8) Uani 1 1 d . . . . .
H25 H 1.2843 1.0673 0.8782 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0335(4) 0.9548(3) 0.8077(2) 0.0350(6) Uani 1 1 d . . . . .
H26 H 1.0795 0.8992 0.8297 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O8 2.0597(17) . ?
Ni1 N2 2.067(2) . ?
Ni1 O2 2.0672(17) . ?
Ni1 N1 2.0847(19) . ?
Ni1 N3 2.099(2) . ?
Ni1 O7 2.1144(18) . ?
N1 C6 1.327(3) . ?
N1 C2 1.354(3) . ?
N2 C15 1.312(3) . ?
N2 C19 1.364(3) . ?
N3 C26 1.331(3) . ?
N3 C23 1.360(3) . ?
O1 C1 1.256(3) . ?
O2 C1 1.254(3) . ?
O3 C9 1.231(3) . ?
O4 C9 1.253(3) . ?
O5 C12 1.319(3) . ?
O5 H1 0.8200 . ?
O6 C12 1.210(3) . ?
O7 H1W 0.8720 . ?
O7 H2W 0.8715 . ?
O8 H3W 0.8501 . ?
O8 H4W 0.8499 . ?
C1 C2 1.508(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C7 1.489(3) . ?
C6 H6 0.9300 . ?
C7 C14 1.397(3) . ?
C7 C8 1.399(3) . ?
C8 C10 1.389(3) . ?
C8 C9 1.513(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.388(4) . ?
C11 C12 1.489(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(4) . ?
C18 C20 1.431(4) . ?
C19 C23 1.430(4) . ?
C20 C21 1.343(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.436(4) . ?
C21 H21 0.9300 . ?
C22 C24 1.398(4) . ?
C22 C23 1.404(4) . ?
C24 C25 1.362(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(4) . ?
C25 H25 0.9300 . ?
C26 H26 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
O8 Ni1 N2 98.41(8) . . ?
O8 Ni1 O2 172.98(7) . . ?
N2 Ni1 O2 86.97(7) . . ?
O8 Ni1 N1 95.74(7) . . ?
N2 Ni1 N1 165.31(8) . . ?
O2 Ni1 N1 79.25(7) . . ?
O8 Ni1 N3 86.11(8) . . ?
N2 Ni1 N3 79.58(8) . . ?
O2 Ni1 N3 99.36(8) . . ?
N1 Ni1 N3 97.54(8) . . ?
O8 Ni1 O7 87.40(7) . . ?
N2 Ni1 O7 90.07(8) . . ?
O2 Ni1 O7 88.09(7) . . ?
N1 Ni1 O7 94.49(7) . . ?
N3 Ni1 O7 166.84(7) . . ?
C6 N1 C2 118.0(2) . . ?
C6 N1 Ni1 129.31(16) . . ?
C2 N1 Ni1 112.68(15) . . ?
C15 N2 C19 117.9(2) . . ?
C15 N2 Ni1 128.2(2) . . ?
C19 N2 Ni1 113.55(17) . . ?
C26 N3 C23 117.5(2) . . ?
C26 N3 Ni1 129.60(19) . . ?
C23 N3 Ni1 112.60(17) . . ?
C1 O2 Ni1 115.52(15) . . ?
C12 O5 H1 109.5 . . ?
Ni1 O7 H1W 110.9 . . ?
Ni1 O7 H2W 110.4 . . ?
H1W O7 H2W 108.0 . . ?
Ni1 O8 H3W 108.5 . . ?
Ni1 O8 H4W 105.1 . . ?
H3W O8 H4W 109.9 . . ?
O2 C1 O1 125.4(2) . . ?
O2 C1 C2 117.1(2) . . ?
O1 C1 C2 117.5(2) . . ?
N1 C2 C3 122.2(2) . . ?
N1 C2 C1 114.7(2) . . ?
C3 C2 C1 123.1(2) . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 117.5(2) . . ?
C4 C5 C7 121.3(2) . . ?
C6 C5 C7 121.2(2) . . ?
N1 C6 C5 123.4(2) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C14 C7 C8 118.9(2) . . ?
C14 C7 C5 119.7(2) . . ?
C8 C7 C5 121.3(2) . . ?
C10 C8 C7 119.3(2) . . ?
C10 C8 C9 117.0(2) . . ?
C7 C8 C9 123.6(2) . . ?
O3 C9 O4 125.7(2) . . ?
O3 C9 C8 116.3(2) . . ?
O4 C9 C8 117.9(2) . . ?
C11 C10 C8 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C8 C10 H10 119.3 . . ?
C10 C11 C13 119.3(2) . . ?
C10 C11 C12 117.9(2) . . ?
C13 C11 C12 122.7(2) . . ?
O6 C12 O5 124.1(2) . . ?
O6 C12 C11 123.2(2) . . ?
O5 C12 C11 112.7(2) . . ?
C14 C13 C11 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C11 C13 H13 120.0 . . ?
C13 C14 C7 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C7 C14 H14 119.4 . . ?
N2 C15 C16 122.7(3) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 C20 124.1(3) . . ?
C19 C18 C20 119.0(3) . . ?
N2 C19 C18 123.0(3) . . ?
N2 C19 C23 116.8(2) . . ?
C18 C19 C23 120.1(3) . . ?
C21 C20 C18 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C18 C20 H20 119.7 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C24 C22 C23 117.1(3) . . ?
C24 C22 C21 124.4(3) . . ?
C23 C22 C21 118.5(3) . . ?
N3 C23 C22 123.3(3) . . ?
N3 C23 C19 117.1(2) . . ?
C22 C23 C19 119.6(2) . . ?
C25 C24 C22 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C22 C24 H24 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N3 C26 C25 122.6(3) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?

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
Ni1 O2 C1 O1 172.0(2) . . . . ?
Ni1 O2 C1 C2 -9.4(3) . . . . ?
C6 N1 C2 C3 1.7(3) . . . . ?
Ni1 N1 C2 C3 -179.32(19) . . . . ?
C6 N1 C2 C1 -176.1(2) . . . . ?
Ni1 N1 C2 C1 2.9(2) . . . . ?
O2 C1 C2 N1 4.4(3) . . . . ?
O1 C1 C2 N1 -177.0(2) . . . . ?
O2 C1 C2 C3 -173.4(2) . . . . ?
O1 C1 C2 C3 5.2(4) . . . . ?
N1 C2 C3 C4 -2.9(4) . . . . ?
C1 C2 C3 C4 174.7(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C3 C4 C5 C7 -176.7(2) . . . . ?
C2 N1 C6 C5 1.8(3) . . . . ?
Ni1 N1 C6 C5 -176.91(16) . . . . ?
C4 C5 C6 N1 -4.1(4) . . . . ?
C7 C5 C6 N1 175.4(2) . . . . ?
C4 C5 C7 C14 -50.6(3) . . . . ?
C6 C5 C7 C14 130.0(2) . . . . ?
C4 C5 C7 C8 130.7(2) . . . . ?
C6 C5 C7 C8 -48.7(3) . . . . ?
C14 C7 C8 C10 -0.6(3) . . . . ?
C5 C7 C8 C10 178.1(2) . . . . ?
C14 C7 C8 C9 175.7(2) . . . . ?
C5 C7 C8 C9 -5.6(3) . . . . ?
C10 C8 C9 O3 -46.4(3) . . . . ?
C7 C8 C9 O3 137.2(3) . . . . ?
C10 C8 C9 O4 131.2(2) . . . . ?
C7 C8 C9 O4 -45.2(3) . . . . ?
C7 C8 C10 C11 0.4(3) . . . . ?
C9 C8 C10 C11 -176.1(2) . . . . ?
C8 C10 C11 C13 -0.1(4) . . . . ?
C8 C10 C11 C12 -179.8(2) . . . . ?
C10 C11 C12 O6 -25.4(4) . . . . ?
C13 C11 C12 O6 154.9(2) . . . . ?
C10 C11 C12 O5 152.8(2) . . . . ?
C13 C11 C12 O5 -27.0(3) . . . . ?
C10 C11 C13 C14 -0.1(4) . . . . ?
C12 C11 C13 C14 179.6(2) . . . . ?
C11 C13 C14 C7 -0.1(4) . . . . ?
C8 C7 C14 C13 0.4(4) . . . . ?
C5 C7 C14 C13 -178.3(2) . . . . ?
C19 N2 C15 C16 -1.1(4) . . . . ?
Ni1 N2 C15 C16 -174.3(2) . . . . ?
N2 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C18 C20 -179.9(3) . . . . ?
C15 N2 C19 C18 0.6(4) . . . . ?
Ni1 N2 C19 C18 174.79(19) . . . . ?
C15 N2 C19 C23 179.3(2) . . . . ?
Ni1 N2 C19 C23 -6.5(3) . . . . ?
C17 C18 C19 N2 0.0(4) . . . . ?
C20 C18 C19 N2 179.8(2) . . . . ?
C17 C18 C19 C23 -178.7(2) . . . . ?
C20 C18 C19 C23 1.1(4) . . . . ?
C17 C18 C20 C21 175.7(3) . . . . ?
C19 C18 C20 C21 -4.1(4) . . . . ?
C18 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C24 -176.1(3) . . . . ?
C20 C21 C22 C23 4.0(4) . . . . ?
C26 N3 C23 C22 4.6(4) . . . . ?
Ni1 N3 C23 C22 178.79(19) . . . . ?
C26 N3 C23 C19 -174.0(2) . . . . ?
Ni1 N3 C23 C19 0.3(3) . . . . ?
C24 C22 C23 N3 -5.3(4) . . . . ?
C21 C22 C23 N3 174.7(2) . . . . ?
C24 C22 C23 C19 173.2(2) . . . . ?
C21 C22 C23 C19 -6.8(4) . . . . ?
N2 C19 C23 N3 4.2(3) . . . . ?
C18 C19 C23 N3 -177.1(2) . . . . ?
N2 C19 C23 C22 -174.4(2) . . . . ?
C18 C19 C23 C22 4.4(4) . . . . ?
C23 C22 C24 C25 1.9(4) . . . . ?
C21 C22 C24 C25 -178.1(3) . . . . ?
C22 C24 C25 C26 1.9(5) . . . . ?
C23 N3 C26 C25 -0.4(4) . . . . ?
Ni1 N3 C26 C25 -173.5(2) . . . . ?
C24 C25 C26 N3 -2.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 O4 0.93 2.43 3.304(3) 155.9 .
C15 H15 O7 0.93 2.54 3.088(3) 117.9 .
O8 H4W O4 0.85 1.85 2.703(3) 179.3 1_455
O8 H3W O3 0.85 1.79 2.640(3) 179.5 2_777
O7 H2W O1 0.87 1.92 2.742(2) 157.1 2_666
O7 H1W O4 0.87 1.88 2.733(2) 167.1 1_455
O5 H1 O1 0.82 1.78 2.594(2) 169.5 1_656

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_349-11Zn
_database_code_depnum_ccdc_archive 'CCDC 1876106'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 N3 O8 Zn'
_chemical_formula_weight         566.81

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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                   7.4988(4)
_cell_length_b                   12.8467(7)
_cell_length_c                   13.8829(11)
_cell_angle_alpha                113.373(6)
_cell_angle_beta                 105.315(6)
_cell_angle_gamma                93.176(5)
_cell_volume                     1164.52(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7209
_cell_measurement_theta_min      3.365
_cell_measurement_theta_max      25.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   0.742
_exptl_transmission_factor_max   0.782
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7209
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4103
_reflns_number_gt                3607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0418P)²+0.9640P] 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         4103
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.86682(4) 0.19720(3) 0.28535(3) 0.02351(12) Uani 1 1 d . . . . .
N1 N 0.6967(3) 0.32228(19) 0.27726(18) 0.0201(5) Uani 1 1 d . . . . .
N2 N 1.0160(3) 0.0855(2) 0.3405(2) 0.0273(6) Uani 1 1 d . . . . .
N3 N 0.6436(3) 0.0560(2) 0.2463(2) 0.0269(5) Uani 1 1 d . . . . .
O1 O 0.8444(3) 0.46830(17) 0.56927(16) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.8995(3) 0.30188(17) 0.45601(17) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.1822(3) 0.20125(18) 0.10960(17) 0.0330(5) Uani 1 1 d . . . . .
O4 O 0.1829(4) 0.10466(19) -0.0623(2) 0.0556(8) Uani 1 1 d . . . . .
O5 O 0.0445(3) 0.4757(2) -0.24299(19) 0.0401(6) Uani 1 1 d . . . . .
H1 H -0.0236 0.4643 -0.3045 0.060 Uiso 1 1 calc R U . . .
O6 O -0.1655(3) 0.33117(18) -0.26491(17) 0.0320(5) Uani 1 1 d . . . . .
O7 O 1.1301(3) 0.29907(17) 0.31125(18) 0.0335(5) Uani 1 1 d . . . . .
H1W H 1.1329 0.3731 0.3479 0.040 Uiso 1 1 d R U . . .
H2W H 1.1461 0.2883 0.2478 0.040 Uiso 1 1 d R U . . .
O8 O 0.8488(3) 0.11996(17) 0.11903(17) 0.0306(5) Uani 1 1 d . . . . .
H3W H 0.7593 0.0618 0.0844 0.037 Uiso 1 1 d R U . . .
H4W H 0.9520 0.0977 0.1127 0.037 Uiso 1 1 d R U . . .
C1 C 0.8281(4) 0.3908(2) 0.4755(2) 0.0222(6) Uani 1 1 d . . . . .
C2 C 0.7056(4) 0.4046(2) 0.3765(2) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.5846(4) 0.3256(2) 0.1867(2) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.5804 0.2692 0.1182 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4730(4) 0.4099(2) 0.1899(2) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.4878(4) 0.4955(2) 0.2928(2) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.4184 0.5542 0.2984 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6059(4) 0.4936(2) 0.3872(2) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.6178 0.5513 0.4566 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3428(4) 0.4064(2) 0.0870(2) 0.0200(6) Uani 1 1 d . . . . .
C8 C 0.2185(4) 0.3052(2) 0.0059(2) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.1947(4) 0.1950(2) 0.0195(2) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.1045(4) 0.3070(2) -0.0898(2) 0.0231(6) Uani 1 1 d . . . . .
H10 H 0.0234 0.2398 -0.1438 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1076(4) 0.4059(2) -0.1074(2) 0.0223(6) Uani 1 1 d . . . . .
C12 C -0.0201(4) 0.4005(2) -0.2122(2) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.2303(4) 0.5060(2) -0.0273(2) 0.0261(6) Uani 1 1 d . . . . .
H13 H 0.2346 0.5730 -0.0379 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3457(4) 0.5057(2) 0.0682(2) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.4274 0.5731 0.1214 0.029 Uiso 1 1 calc R U . . .
C15 C 1.1999(4) 0.1016(3) 0.3862(3) 0.0376(8) Uani 1 1 d . . . . .
H15 H 1.2750 0.1659 0.3931 0.045 Uiso 1 1 calc R U . . .
C16 C 1.2849(5) 0.0257(3) 0.4242(3) 0.0472(9) Uani 1 1 d . . . . .
H16 H 1.4149 0.0392 0.4549 0.057 Uiso 1 1 calc R U . . .
C17 C 1.1784(5) -0.0680(3) 0.4165(3) 0.0429(9) Uani 1 1 d . . . . .
H17 H 1.2349 -0.1185 0.4424 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9820(5) -0.0880(3) 0.3690(3) 0.0343(8) Uani 1 1 d . . . . .
C19 C 0.9077(4) -0.0077(2) 0.3315(2) 0.0265(7) Uani 1 1 d . . . . .
C20 C 0.8584(6) -0.1833(3) 0.3579(3) 0.0402(8) Uani 1 1 d . . . . .
H20 H 0.9061 -0.2335 0.3871 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6731(6) -0.2013(3) 0.3054(3) 0.0421(9) Uani 1 1 d . . . . .
H21 H 0.5952 -0.2650 0.2974 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5928(5) -0.1245(3) 0.2613(3) 0.0325(7) Uani 1 1 d . . . . .
C23 C 0.7086(4) -0.0252(2) 0.2789(2) 0.0259(6) Uani 1 1 d . . . . .
C24 C 0.4021(5) -0.1419(3) 0.2011(3) 0.0442(9) Uani 1 1 d . . . . .
H24 H 0.3200 -0.2073 0.1863 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3380(5) -0.0628(3) 0.1644(3) 0.0459(9) Uani 1 1 d . . . . .
H25 H 0.2129 -0.0747 0.1228 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4625(4) 0.0363(3) 0.1900(3) 0.0369(8) Uani 1 1 d . . . . .
H26 H 0.4164 0.0909 0.1667 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 2.082(2) . ?
Zn1 N2 2.120(2) . ?
Zn1 N1 2.125(2) . ?
Zn1 O2 2.147(2) . ?
Zn1 O7 2.169(2) . ?
Zn1 N3 2.188(2) . ?
N1 C3 1.333(3) . ?
N1 C2 1.344(3) . ?
N2 C15 1.323(4) . ?
N2 C19 1.352(4) . ?
N3 C26 1.328(4) . ?
N3 C23 1.358(4) . ?
O1 C1 1.255(3) . ?
O2 C1 1.251(3) . ?
O3 C9 1.250(3) . ?
O4 C9 1.239(4) . ?
O5 C12 1.318(4) . ?
O5 H1 0.8200 . ?
O6 C12 1.213(3) . ?
O7 H1W 0.8787 . ?
O7 H2W 0.8773 . ?
O8 H3W 0.8539 . ?
O8 H4W 0.8538 . ?
C1 C2 1.519(4) . ?
C2 C6 1.382(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C7 1.484(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C14 1.400(4) . ?
C7 C8 1.406(4) . ?
C8 C10 1.386(4) . ?
C8 C9 1.508(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.389(4) . ?
C11 C12 1.488(4) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(4) . ?
C18 C20 1.425(5) . ?
C19 C23 1.438(4) . ?
C20 C21 1.346(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.435(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(4) . ?
C22 C24 1.407(5) . ?
C24 C25 1.363(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(5) . ?
C25 H25 0.9300 . ?
C26 H26 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
O8 Zn1 N2 99.77(9) . . ?
O8 Zn1 N1 97.46(8) . . ?
N2 Zn1 N1 161.83(9) . . ?
O8 Zn1 O2 170.96(8) . . ?
N2 Zn1 O2 86.40(8) . . ?
N1 Zn1 O2 77.20(8) . . ?
O8 Zn1 O7 86.45(8) . . ?
N2 Zn1 O7 90.21(9) . . ?
N1 Zn1 O7 96.60(8) . . ?
O2 Zn1 O7 86.93(8) . . ?
O8 Zn1 N3 86.74(9) . . ?
N2 Zn1 N3 77.11(9) . . ?
N1 Zn1 N3 98.22(9) . . ?
O2 Zn1 N3 101.15(9) . . ?
O7 Zn1 N3 164.37(8) . . ?
C3 N1 C2 118.7(2) . . ?
C3 N1 Zn1 127.25(19) . . ?
C2 N1 Zn1 114.02(17) . . ?
C15 N2 C19 118.5(3) . . ?
C15 N2 Zn1 126.3(2) . . ?
C19 N2 Zn1 115.11(19) . . ?
C26 N3 C23 117.7(3) . . ?
C26 N3 Zn1 129.3(2) . . ?
C23 N3 Zn1 112.84(19) . . ?
C1 O2 Zn1 115.80(18) . . ?
C12 O5 H1 109.5 . . ?
Zn1 O7 H1W 111.4 . . ?
Zn1 O7 H2W 110.6 . . ?
H1W O7 H2W 107.7 . . ?
Zn1 O8 H3W 109.7 . . ?
Zn1 O8 H4W 109.5 . . ?
H3W O8 H4W 109.2 . . ?
O1 C1 O2 126.0(3) . . ?
O1 C1 C2 117.0(2) . . ?
O2 C1 C2 116.9(2) . . ?
N1 C2 C6 122.1(2) . . ?
N1 C2 C1 115.4(2) . . ?
C6 C2 C1 122.5(2) . . ?
N1 C3 C4 123.1(3) . . ?
N1 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C7 121.7(2) . . ?
C3 C4 C7 121.1(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C2 C6 C5 118.8(3) . . ?
C2 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C14 C7 C8 118.5(2) . . ?
C14 C7 C4 119.4(2) . . ?
C8 C7 C4 122.0(2) . . ?
C10 C8 C7 119.1(2) . . ?
C10 C8 C9 117.5(2) . . ?
C7 C8 C9 123.3(2) . . ?
O4 C9 O3 125.4(3) . . ?
O4 C9 C8 116.2(3) . . ?
O3 C9 C8 118.3(2) . . ?
C8 C10 C11 122.0(3) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C13 119.0(3) . . ?
C10 C11 C12 118.6(3) . . ?
C13 C11 C12 122.5(2) . . ?
O6 C12 O5 124.0(3) . . ?
O6 C12 C11 122.9(3) . . ?
O5 C12 C11 113.1(2) . . ?
C14 C13 C11 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C11 C13 H13 120.1 . . ?
C13 C14 C7 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C7 C14 H14 119.2 . . ?
N2 C15 C16 122.3(3) . . ?
N2 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 116.7(3) . . ?
C19 C18 C20 119.6(3) . . ?
C17 C18 C20 123.7(3) . . ?
N2 C19 C18 122.9(3) . . ?
N2 C19 C23 117.6(3) . . ?
C18 C19 C23 119.5(3) . . ?
C21 C20 C18 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C18 C20 H20 119.7 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C24 116.9(3) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C22 C21 124.1(3) . . ?
N3 C23 C22 123.3(3) . . ?
N3 C23 C19 117.2(3) . . ?
C22 C23 C19 119.4(3) . . ?
C25 C24 C22 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C22 C24 H24 120.1 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N3 C26 C25 122.9(3) . . ?
N3 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 -173.6(2) . . . . ?
Zn1 O2 C1 C2 8.3(3) . . . . ?
C3 N1 C2 C6 -1.6(4) . . . . ?
Zn1 N1 C2 C6 179.3(2) . . . . ?
C3 N1 C2 C1 176.7(2) . . . . ?
Zn1 N1 C2 C1 -2.3(3) . . . . ?
O1 C1 C2 N1 177.7(2) . . . . ?
O2 C1 C2 N1 -4.1(4) . . . . ?
O1 C1 C2 C6 -4.0(4) . . . . ?
O2 C1 C2 C6 174.2(3) . . . . ?
C2 N1 C3 C4 -1.0(4) . . . . ?
Zn1 N1 C3 C4 177.93(19) . . . . ?
N1 C3 C4 C5 2.6(4) . . . . ?
N1 C3 C4 C7 -176.7(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C7 C4 C5 C6 177.7(3) . . . . ?
N1 C2 C6 C5 2.5(4) . . . . ?
C1 C2 C6 C5 -175.7(3) . . . . ?
C4 C5 C6 C2 -0.8(4) . . . . ?
C5 C4 C7 C14 50.4(4) . . . . ?
C3 C4 C7 C14 -130.3(3) . . . . ?
C5 C4 C7 C8 -131.0(3) . . . . ?
C3 C4 C7 C8 48.3(4) . . . . ?
C14 C7 C8 C10 0.4(4) . . . . ?
C4 C7 C8 C10 -178.2(2) . . . . ?
C14 C7 C8 C9 -176.4(3) . . . . ?
C4 C7 C8 C9 5.0(4) . . . . ?
C10 C8 C9 O4 45.1(4) . . . . ?
C7 C8 C9 O4 -138.0(3) . . . . ?
C10 C8 C9 O3 -132.6(3) . . . . ?
C7 C8 C9 O3 44.3(4) . . . . ?
C7 C8 C10 C11 -0.8(4) . . . . ?
C9 C8 C10 C11 176.2(3) . . . . ?
C8 C10 C11 C13 0.7(4) . . . . ?
C8 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 O6 25.3(4) . . . . ?
C13 C11 C12 O6 -155.2(3) . . . . ?
C10 C11 C12 O5 -152.5(3) . . . . ?
C13 C11 C12 O5 27.0(4) . . . . ?
C10 C11 C13 C14 -0.3(4) . . . . ?
C12 C11 C13 C14 -179.9(3) . . . . ?
C11 C13 C14 C7 0.0(4) . . . . ?
C8 C7 C14 C13 0.0(4) . . . . ?
C4 C7 C14 C13 178.6(3) . . . . ?
C19 N2 C15 C16 0.5(5) . . . . ?
Zn1 N2 C15 C16 177.2(3) . . . . ?
N2 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C16 C17 C18 C20 -179.6(3) . . . . ?
C15 N2 C19 C18 0.3(4) . . . . ?
Zn1 N2 C19 C18 -176.8(2) . . . . ?
C15 N2 C19 C23 -178.3(3) . . . . ?
Zn1 N2 C19 C23 4.5(3) . . . . ?
C17 C18 C19 N2 -0.7(4) . . . . ?
C20 C18 C19 N2 179.2(3) . . . . ?
C17 C18 C19 C23 178.0(3) . . . . ?
C20 C18 C19 C23 -2.2(4) . . . . ?
C19 C18 C20 C21 4.4(5) . . . . ?
C17 C18 C20 C21 -175.8(3) . . . . ?
C18 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 -3.6(5) . . . . ?
C20 C21 C22 C24 176.7(3) . . . . ?
C26 N3 C23 C22 -3.5(4) . . . . ?
Zn1 N3 C23 C22 -179.0(2) . . . . ?
C26 N3 C23 C19 174.9(3) . . . . ?
Zn1 N3 C23 C19 -0.6(3) . . . . ?
C24 C22 C23 N3 3.8(4) . . . . ?
C21 C22 C23 N3 -176.0(3) . . . . ?
C24 C22 C23 C19 -174.6(3) . . . . ?
C21 C22 C23 C19 5.7(4) . . . . ?
N2 C19 C23 N3 -2.6(4) . . . . ?
C18 C19 C23 N3 178.7(3) . . . . ?
N2 C19 C23 C22 175.9(3) . . . . ?
C18 C19 C23 C22 -2.9(4) . . . . ?
C23 C22 C24 C25 -1.0(5) . . . . ?
C21 C22 C24 C25 178.7(3) . . . . ?
C22 C24 C25 C26 -1.7(5) . . . . ?
C23 N3 C26 C25 0.5(5) . . . . ?
Zn1 N3 C26 C25 175.1(2) . . . . ?
C24 C25 C26 N3 2.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 O3 0.93 2.48 3.359(4) 157.7 .
C15 H15 O7 0.93 2.55 3.122(4) 120.2 .
O8 H4W O3 0.85 2.14 2.712(3) 123.9 1_655
O8 H3W O4 0.85 2.12 2.650(3) 119.6 2_655
O7 H2W O3 0.88 1.90 2.722(3) 155.2 1_655
O7 H1W O1 0.88 1.87 2.749(3) 176.2 2_766
O5 H1 O1 0.82 1.79 2.603(3) 168.8 1_454

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_353-15Zn
_database_code_depnum_ccdc_archive 'CCDC 1876107'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H103 N15 O44 Zn5'
_chemical_formula_weight         2786.02

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      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                   13.9345(8)
_cell_length_b                   18.3083(11)
_cell_length_c                   24.7863(15)
_cell_angle_alpha                110.959(6)
_cell_angle_beta                 91.709(5)
_cell_angle_gamma                103.207(5)
_cell_volume                     5705.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    39538
_cell_measurement_theta_min      3.253
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   0.781
_exptl_transmission_factor_max   0.787
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39538
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.253
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20233
_reflns_number_gt                8175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)] 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         20233
_refine_ls_number_parameters     1660
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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 0.67218(7) 0.39031(6) 0.39598(5) 0.0294(3) Uani 1 1 d . . . . .
Zn2 Zn 0.86969(7) 0.59204(7) 0.19886(5) 0.0332(3) Uani 1 1 d . . . . .
Zn3 Zn 0.48869(7) 0.19696(7) 0.60856(5) 0.0395(3) Uani 1 1 d . . . . .
Zn4 Zn 0.70069(6) -0.00587(6) 0.18303(4) 0.0271(3) Uani 1 1 d . . . . .
Zn5 Zn 1.09468(7) 0.80660(7) 0.01065(4) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.5596(4) 0.2842(4) 0.3833(3) 0.0208(16) Uani 1 1 d . . . . .
N2 N 0.8121(5) 0.4703(5) 0.4150(4) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.6952(5) 0.4361(5) 0.4888(3) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.7525(5) 0.4861(4) 0.1846(3) 0.0282(18) Uani 1 1 d . . . . .
N5 N 1.0092(5) 0.6747(5) 0.2206(3) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.8892(5) 0.6434(5) 0.2929(3) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.3743(4) 0.0885(4) 0.5898(3) 0.0268(18) Uani 1 1 d . . . . .
N8 N 0.6280(5) 0.2816(5) 0.6422(5) 0.053(3) Uani 1 1 d . . . . .
N9 N 0.4923(5) 0.2347(5) 0.7037(4) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.8107(4) 0.1049(4) 0.2035(3) 0.0243(17) Uani 1 1 d . . . . .
N11 N 0.6976(5) -0.0515(5) 0.0883(3) 0.0350(19) Uani 1 1 d . . . . .
N12 N 0.5627(4) -0.0937(4) 0.1528(3) 0.0271(17) Uani 1 1 d . . . . .
N13 N 0.9894(5) 0.6978(4) -0.0079(3) 0.0307(18) Uani 1 1 d . . . . .
N14 N 1.1004(5) 0.8543(4) 0.1044(3) 0.0326(19) Uani 1 1 d . . . . .
N15 N 1.2338(5) 0.8939(4) 0.0377(3) 0.0332(19) Uani 1 1 d . . . . .
O1 O 0.7515(3) 0.2988(3) 0.3778(3) 0.0300(15) Uani 1 1 d . . . . .
O2 O 0.7336(3) 0.1653(3) 0.3473(2) 0.0278(14) Uani 1 1 d . . . . .
O3 O 0.3183(4) 0.3874(4) 0.5114(3) 0.0527(19) Uani 1 1 d . . . . .
O4 O 0.3955(4) 0.2907(4) 0.5069(2) 0.0442(18) Uani 1 1 d . . . . .
O5 O -0.0490(4) 0.2362(4) 0.4448(3) 0.050(2) Uani 1 1 d . . . . .
O6 O -0.0779(4) 0.1656(4) 0.3481(3) 0.0426(17) Uani 1 1 d . . . . .
H6 H -0.1365 0.1606 0.3532 0.064 Uiso 1 1 calc R U . . .
O7 O 0.6692(3) 0.3742(3) 0.3058(2) 0.0359(15) Uani 1 1 d . . . . .
H1W H 0.6646 0.3267 0.2857 0.043 Uiso 1 1 d R U . . .
H2W H 0.6449 0.4124 0.3049 0.043 Uiso 1 1 d R U . . .
O8 O 0.5859(4) 0.4729(3) 0.4050(2) 0.0373(16) Uani 1 1 d . . . . .
H3W H 0.6085 0.5138 0.4341 0.045 Uiso 1 1 d R U . . .
H4W H 0.5877 0.4803 0.3730 0.045 Uiso 1 1 d R U . . .
O9 O 0.9478(4) 0.4996(4) 0.1841(3) 0.0409(17) Uani 1 1 d . . . . .
O10 O 0.9256(4) 0.3650(4) 0.1521(3) 0.0427(17) Uani 1 1 d . . . . .
O11 O 0.5916(4) 0.4964(4) 0.3025(3) 0.0365(16) Uani 1 1 d . . . . .
O12 O 0.5064(4) 0.5861(4) 0.3048(3) 0.062(2) Uani 1 1 d . . . . .
O13 O 0.1405(4) 0.4289(5) 0.2452(3) 0.065(2) Uani 1 1 d . . . . .
O14 O 0.1131(4) 0.3646(5) 0.1506(3) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.0520 0.3642 0.1509 0.080 Uiso 1 1 d R U . . .
O15 O 0.8707(4) 0.5738(3) 0.1065(2) 0.0379(16) Uani 1 1 d . . . . .
H5W H 0.8374 0.6007 0.0980 0.046 Uiso 1 1 d R U . . .
H6W H 0.8924 0.5530 0.1284 0.046 Uiso 1 1 d R U . . .
O16 O 0.7823(4) 0.6741(3) 0.2039(2) 0.0375(16) Uani 1 1 d . . . . .
H7W H 0.7887 0.6889 0.1763 0.045 Uiso 1 1 d R U . . .
H8W H 0.8110 0.7190 0.2309 0.045 Uiso 1 1 d R U . . .
O17 O 0.5512(4) -0.0280(4) 0.5558(3) 0.056(2) Uani 1 1 d . . . . .
O18 O 0.5694(4) 0.1061(4) 0.5891(3) 0.050(2) Uani 1 1 d . . . . .
O19 O 0.1963(4) 0.0875(4) 0.7105(3) 0.0417(17) Uani 1 1 d . . . . .
O20 O 0.1264(5) 0.1839(4) 0.7103(3) 0.054(2) Uani 1 1 d . . . . .
O21 O -0.2367(4) 0.0337(5) 0.6406(4) 0.071(2) Uani 1 1 d . . . . .
O22 O -0.2628(4) -0.0414(6) 0.5460(3) 0.088(3) Uani 1 1 d . . . . .
H2 H -0.3201 -0.0375 0.5483 0.132 Uiso 1 1 calc R U . . .
O23 O 0.4998(4) 0.1899(4) 0.5196(3) 0.0506(19) Uani 1 1 d . . . . .
H9W H 0.4555 0.1522 0.4976 0.061 Uiso 1 1 d R U . . .
H10W H 0.5198 0.1658 0.5396 0.061 Uiso 1 1 d R U . . .
O24 O 0.3980(4) 0.2745(3) 0.6127(2) 0.0398(16) Uani 1 1 d . . . . .
H11W H 0.3950 0.2822 0.5822 0.048 Uiso 1 1 d R U . . .
H12W H 0.4286 0.3193 0.6391 0.048 Uiso 1 1 d R U . . .
O25 O 0.6130(4) 0.0802(4) 0.1949(3) 0.0409(17) Uani 1 1 d . . . . .
O26 O 0.6215(4) 0.2098(4) 0.2228(3) 0.054(2) Uani 1 1 d . . . . .
O27 O 1.0849(4) 0.0222(4) 0.0987(3) 0.0532(19) Uani 1 1 d . . . . .
O28 O 0.9982(4) 0.1087(4) 0.0950(3) 0.0419(17) Uani 1 1 d . . . . .
O29 O 1.4282(4) 0.1768(4) 0.1982(4) 0.077(3) Uani 1 1 d . . . . .
H5 H 1.4888 0.1893 0.1997 0.115 Uiso 1 1 calc R U . . .
O30 O 1.4540(4) 0.2962(4) 0.2709(3) 0.056(2) Uani 1 1 d . . . . .
O31 O 0.7961(3) -0.0797(3) 0.1814(2) 0.0359(16) Uani 1 1 d . . . . .
H13W H 0.7718 -0.1255 0.1574 0.043 Uiso 1 1 d R U . . .
H14W H 0.7984 -0.0822 0.2150 0.043 Uiso 1 1 d R U . . .
O32 O 0.6889(3) 0.0057(3) 0.2720(2) 0.0327(15) Uani 1 1 d . . . . .
H15W H 0.7267 -0.0169 0.2819 0.039 Uiso 1 1 d R U . . .
H16W H 0.7027 0.0548 0.2953 0.039 Uiso 1 1 d R U . . .
O33 O 1.1845(4) 0.7239(4) 0.0014(3) 0.0401(17) Uani 1 1 d . . . . .
O34 O 1.1765(4) 0.5914(4) -0.0269(3) 0.0529(19) Uani 1 1 d . . . . .
O35 O 0.7118(5) 0.7797(4) 0.0959(3) 0.057(2) Uani 1 1 d . . . . .
O36 O 0.8007(4) 0.6970(4) 0.1014(2) 0.0376(16) Uani 1 1 d . . . . .
O37 O 0.3677(4) 0.6233(4) -0.0013(3) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.3051 0.6126 -0.0093 0.089 Uiso 1 1 d R U . . .
O38 O 0.3457(4) 0.5012(4) -0.0692(3) 0.0553(19) Uani 1 1 d . . . . .
O39 O 1.1081(4) 0.7916(4) -0.0788(2) 0.0383(16) Uani 1 1 d . . . . .
H17W H 1.0596 0.7572 -0.0997 0.046 Uiso 1 1 d R U . . .
H18W H 1.0751 0.8227 -0.0840 0.046 Uiso 1 1 d R U . . .
O40 O 0.9997(4) 0.8811(4) 0.0113(2) 0.0402(16) Uani 1 1 d . . . . .
H19W H 1.0240 0.9268 0.0354 0.048 Uiso 1 1 d R U . . .
H20W H 1.0004 0.8844 -0.0220 0.048 Uiso 1 1 d R U . . .
O41 O 0.2118(6) 0.7245(6) 0.5035(4) 0.134(4) Uani 1 1 d . . . . .
H21W H 0.1612 0.7367 0.5191 0.161 Uiso 1 1 d R U . . .
H22W H 0.2220 0.7181 0.5353 0.161 Uiso 1 1 d R U . . .
O42 O 0.2290(12) 0.8482(11) 0.4293(9) 0.415(13) Uani 1 1 d . . . . .
H23W H 0.2887 0.8622 0.4231 0.498 Uiso 1 1 d R U . . .
H24W H 0.2239 0.8169 0.4481 0.498 Uiso 1 1 d R U . . .
O43 O 0.4023(10) 0.9233(9) 0.3040(6) 0.252(7) Uani 1 1 d . . . . .
H25W H 0.4105 0.9144 0.3350 0.302 Uiso 1 1 d R U . . .
H26W H 0.3526 0.9361 0.3205 0.302 Uiso 1 1 d R U . . .
O44 O 0.950(5) 0.332(5) 0.368(3) 1.30(6) Uani 1 1 d . U . . .
H27W H 0.8890 0.3217 0.3732 1.564 Uiso 1 1 d R U . . .
H28W H 0.9391 0.2828 0.3646 1.564 Uiso 1 1 d R U . . .
C1 C 0.7010(5) 0.2281(5) 0.3630(4) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.5909(5) 0.2154(5) 0.3657(4) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.5247(5) 0.1389(5) 0.3504(4) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.5465 0.0919 0.3360 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4255(5) 0.1356(5) 0.3576(4) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.3798 0.0858 0.3482 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3939(5) 0.2076(6) 0.3790(4) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.4639(5) 0.2793(5) 0.3888(3) 0.023(2) Uani 1 1 d . . . . .
H6A H 0.4430 0.3267 0.3999 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2879(5) 0.2045(5) 0.3864(4) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.2582(6) 0.2582(5) 0.4348(4) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.3294(6) 0.3180(6) 0.4880(4) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.1584(5) 0.2575(5) 0.4372(3) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.1394 0.2947 0.4689 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0867(5) 0.2013(5) 0.3922(4) 0.025(2) Uani 1 1 d . . . . .
C12 C -0.0205(6) 0.2029(6) 0.3999(5) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.1141(5) 0.1455(5) 0.3437(3) 0.023(2) Uani 1 1 d . . . . .
H13 H 0.0663 0.1074 0.3139 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2130(5) 0.1481(5) 0.3413(4) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.2316 0.1117 0.3089 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8700(6) 0.4796(6) 0.3758(5) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.8445 0.4512 0.3368 0.069 Uiso 1 1 calc R U . . .
C16 C 0.9682(7) 0.5295(7) 0.3882(6) 0.079(4) Uani 1 1 d . . . . .
H16A H 1.0075 0.5340 0.3593 0.094 Uiso 1 1 calc R U . . .
C17 C 1.0012(8) 0.5712(7) 0.4472(6) 0.070(4) Uani 1 1 d . . . . .
H17 H 1.0652 0.6050 0.4583 0.084 Uiso 1 1 calc R U . . .
C18 C 0.9443(7) 0.5645(7) 0.4889(5) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.9672 0.5945 0.5280 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8469(6) 0.5097(6) 0.4711(5) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.7805(7) 0.4965(6) 0.5119(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.8008(8) 0.5362(7) 0.5715(5) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.8607 0.5751 0.5869 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7350(9) 0.5202(7) 0.6095(5) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.7503 0.5474 0.6496 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6440(8) 0.4610(8) 0.5849(5) 0.069(4) Uani 1 1 d . . . . .
H23A H 0.5960 0.4495 0.6081 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6290(7) 0.4206(7) 0.5245(4) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.5702 0.3807 0.5079 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8928(7) 0.4276(6) 0.1670(4) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.7823(5) 0.4159(5) 0.1661(4) 0.024(2) Uani 1 1 d . . . . .
C27 C 0.7149(6) 0.3437(5) 0.1523(4) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.7368 0.2967 0.1396 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6150(6) 0.3372(6) 0.1564(4) 0.034(2) Uani 1 1 d . . . . .
H28A H 0.5703 0.2869 0.1465 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5827(6) 0.4085(5) 0.1759(3) 0.028(2) Uani 1 1 d . . . . .
C30 C 0.6553(5) 0.4812(5) 0.1881(3) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.6350 0.5290 0.1994 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4772(5) 0.4049(6) 0.1834(4) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.4502(6) 0.4587(5) 0.2315(4) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.5243(6) 0.5177(5) 0.2839(4) 0.031(2) Uani 1 1 d . . . . .
C34 C 0.3495(6) 0.4549(6) 0.2352(4) 0.040(3) Uani 1 1 d . . . . .
H34 H 0.3318 0.4914 0.2679 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2741(6) 0.3988(6) 0.1922(4) 0.037(2) Uani 1 1 d . . . . .
C36 C 0.1725(6) 0.4013(6) 0.1974(4) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.3041(6) 0.3474(6) 0.1458(4) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.2557 0.3098 0.1161 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4017(6) 0.3470(5) 0.1397(4) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.4180 0.3092 0.1072 0.043 Uiso 1 1 calc R U . . .
C39 C 1.0717(7) 0.6834(7) 0.1806(5) 0.063(3) Uani 1 1 d . . . . .
H39A H 1.0529 0.6526 0.1411 0.076 Uiso 1 1 calc R U . . .
C40 C 1.1657(8) 0.7400(8) 0.2002(6) 0.077(4) Uani 1 1 d . . . . .
H40A H 1.2075 0.7469 0.1729 0.093 Uiso 1 1 calc R U . . .
C41 C 1.1965(8) 0.7839(8) 0.2566(6) 0.073(4) Uani 1 1 d . . . . .
H41 H 1.2584 0.8209 0.2686 0.087 Uiso 1 1 calc R U . . .
C42 C 1.1345(7) 0.7727(6) 0.2960(5) 0.057(3) Uani 1 1 d . . . . .
H42 H 1.1541 0.8016 0.3357 0.068 Uiso 1 1 calc R U . . .
C43 C 1.0426(6) 0.7184(6) 0.2769(5) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.9736(6) 0.7019(6) 0.3167(4) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.9938(7) 0.7437(7) 0.3776(5) 0.057(3) Uani 1 1 d . . . . .
H45 H 1.0548 0.7807 0.3938 0.068 Uiso 1 1 calc R U . . .
C46 C 0.9240(8) 0.7301(7) 0.4127(5) 0.069(4) Uani 1 1 d . . . . .
H46 H 0.9353 0.7598 0.4526 0.083 Uiso 1 1 calc R U . . .
C47 C 0.8346(8) 0.6701(7) 0.3876(4) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.7865 0.6587 0.4106 0.069 Uiso 1 1 calc R U . . .
C48 C 0.8198(7) 0.6284(7) 0.3276(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.7607 0.5891 0.3107 0.059 Uiso 1 1 calc R U . . .
C49 C 0.5188(6) 0.0352(6) 0.5731(5) 0.042(3) Uani 1 1 d . . . . .
C50 C 0.4074(6) 0.0204(6) 0.5735(4) 0.032(2) Uani 1 1 d . . . . .
C51 C 0.3444(6) -0.0529(6) 0.5619(4) 0.039(2) Uani 1 1 d . . . . .
H51 H 0.3688 -0.0986 0.5513 0.047 Uiso 1 1 calc R U . . .
C52 C 0.2446(6) -0.0606(5) 0.5656(4) 0.031(2) Uani 1 1 d . . . . .
H52 H 0.2016 -0.1114 0.5570 0.037 Uiso 1 1 calc R U . . .
C53 C 0.2089(5) 0.0075(5) 0.5823(3) 0.022(2) Uani 1 1 d . . . . .
C54 C 0.2780(5) 0.0818(5) 0.5935(3) 0.022(2) Uani 1 1 d . . . . .
H54 H 0.2553 0.1284 0.6040 0.027 Uiso 1 1 calc R U . . .
C55 C 0.1018(6) 0.0037(5) 0.5867(4) 0.029(2) Uani 1 1 d . . . . .
C56 C 0.0700(5) 0.0577(5) 0.6342(4) 0.023(2) Uani 1 1 d . . . . .
C57 C 0.1372(6) 0.1152(5) 0.6887(4) 0.025(2) Uani 1 1 d . . . . .
C58 C -0.0320(5) 0.0542(5) 0.6349(4) 0.031(2) Uani 1 1 d . . . . .
H58 H -0.0530 0.0904 0.6664 0.037 Uiso 1 1 calc R U . . .
C59 C -0.1006(6) -0.0018(6) 0.5900(4) 0.033(2) Uani 1 1 d . . . . .
C60 C -0.2104(7) 0.0013(7) 0.5944(4) 0.045(3) Uani 1 1 d . . . . .
C61 C -0.0677(6) -0.0544(6) 0.5442(4) 0.048(3) Uani 1 1 d . . . . .
H61 H -0.1146 -0.0924 0.5138 0.057 Uiso 1 1 calc R U . . .
C62 C 0.0315(6) -0.0543(5) 0.5405(4) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.0509 -0.0912 0.5087 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6926(7) 0.2966(7) 0.6081(6) 0.082(4) Uani 1 1 d . . . . .
H63 H 0.6757 0.2712 0.5680 0.098 Uiso 1 1 calc R U . . .
C64 C 0.7897(9) 0.3516(8) 0.6307(6) 0.083(3) Uani 1 1 d . U . . .
H64 H 0.8372 0.3618 0.6070 0.099 Uiso 1 1 calc R U . . .
C65 C 0.8058(9) 0.3875(8) 0.6903(6) 0.083(3) Uani 1 1 d . U . . .
H65 H 0.8668 0.4241 0.7073 0.099 Uiso 1 1 calc R U . . .
C66 C 0.7372(8) 0.3727(7) 0.7267(6) 0.073(4) Uani 1 1 d . . . . .
H66 H 0.7524 0.3983 0.7669 0.087 Uiso 1 1 calc R U . . .
C67 C 0.6454(8) 0.3193(7) 0.7026(6) 0.064(4) Uani 1 1 d . . . . .
C68 C 0.5686(8) 0.2955(7) 0.7340(5) 0.056(3) Uani 1 1 d . . . . .
C69 C 0.5766(10) 0.3330(8) 0.7936(6) 0.093(5) Uani 1 1 d . . . . .
H69 H 0.6341 0.3719 0.8143 0.112 Uiso 1 1 calc R U . . .
C70 C 0.4951(11) 0.3111(9) 0.8230(6) 0.098(4) Uani 1 1 d . U . . .
H70 H 0.4941 0.3382 0.8626 0.117 Uiso 1 1 calc R U . . .
C71 C 0.4153(11) 0.2452(9) 0.7880(6) 0.096(4) Uani 1 1 d . U . . .
H71 H 0.3623 0.2251 0.8050 0.115 Uiso 1 1 calc R U . . .
C72 C 0.4169(8) 0.2128(7) 0.7311(5) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.3619 0.1722 0.7089 0.074 Uiso 1 1 calc R U . . .
C73 C 0.6603(6) 0.1520(6) 0.2120(4) 0.029(2) Uani 1 1 d . . . . .
C74 C 0.7727(5) 0.1691(5) 0.2159(4) 0.025(2) Uani 1 1 d . . . . .
C75 C 0.8331(5) 0.2485(5) 0.2328(4) 0.028(2) Uani 1 1 d . . . . .
H75 H 0.8051 0.2923 0.2431 0.034 Uiso 1 1 calc R U . . .
C76 C 0.9347(5) 0.2601(5) 0.2338(4) 0.029(2) Uani 1 1 d . . . . .
H76 H 0.9766 0.3116 0.2441 0.034 Uiso 1 1 calc R U . . .
C77 C 0.9726(5) 0.1920(5) 0.2190(3) 0.020(2) Uani 1 1 d . . . . .
C78 C 0.9081(5) 0.1169(5) 0.2053(3) 0.023(2) Uani 1 1 d . . . . .
H78 H 0.9345 0.0723 0.1970 0.028 Uiso 1 1 calc R U . . .
C79 C 1.0820(5) 0.2027(5) 0.2200(3) 0.0192(19) Uani 1 1 d . . . . .
C80 C 1.1227(5) 0.1509(5) 0.1765(4) 0.024(2) Uani 1 1 d . . . . .
C81 C 1.0638(6) 0.0876(6) 0.1191(4) 0.029(2) Uani 1 1 d . . . . .
C82 C 1.2262(5) 0.1590(5) 0.1821(4) 0.029(2) Uani 1 1 d . . . . .
H82 H 1.2536 0.1222 0.1547 0.035 Uiso 1 1 calc R U . . .
C83 C 1.2870(5) 0.2225(5) 0.2290(4) 0.029(2) Uani 1 1 d . . . . .
C84 C 1.3996(6) 0.2359(7) 0.2359(5) 0.040(3) Uani 1 1 d . . . . .
C85 C 1.2468(6) 0.2746(5) 0.2711(4) 0.032(2) Uani 1 1 d . . . . .
H85 H 1.2877 0.3167 0.3024 0.038 Uiso 1 1 calc R U . . .
C86 C 1.1445(5) 0.2638(5) 0.2667(4) 0.027(2) Uani 1 1 d . . . . .
H86 H 1.1174 0.2985 0.2958 0.033 Uiso 1 1 calc R U . . .
C87 C 1.1374(6) 0.6513(6) -0.0160(4) 0.036(2) Uani 1 1 d . . . . .
C88 C 1.0262(7) 0.6327(6) -0.0213(4) 0.034(2) Uani 1 1 d . . . . .
C89 C 0.9671(7) 0.5571(6) -0.0381(4) 0.046(3) Uani 1 1 d . . . . .
H89 H 0.9958 0.5137 -0.0496 0.055 Uiso 1 1 calc R U . . .
C90 C 0.8653(7) 0.5419(6) -0.0388(4) 0.043(3) Uani 1 1 d . . . . .
H90 H 0.8257 0.4894 -0.0494 0.052 Uiso 1 1 calc R U . . .
C91 C 0.8242(6) 0.6077(5) -0.0232(3) 0.027(2) Uani 1 1 d . . . . .
C92 C 0.8910(6) 0.6845(5) -0.0098(3) 0.029(2) Uani 1 1 d . . . . .
H92 H 0.8644 0.7289 -0.0017 0.035 Uiso 1 1 calc R U . . .
C93 C 0.7180(6) 0.5975(5) -0.0227(4) 0.027(2) Uani 1 1 d . . . . .
C94 C 0.6736(6) 0.6497(5) 0.0198(4) 0.030(2) Uani 1 1 d . . . . .
C95 C 0.7333(6) 0.7145(6) 0.0771(4) 0.032(2) Uani 1 1 d . . . . .
C96 C 0.5704(6) 0.6410(5) 0.0165(4) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.5438 0.6776 0.0445 0.039 Uiso 1 1 calc R U . . .
C97 C 0.5084(6) 0.5764(6) -0.0296(4) 0.037(3) Uani 1 1 d . . . . .
C98 C 0.4025(7) 0.5668(6) -0.0346(4) 0.045(3) Uani 1 1 d . . . . .
C99 C 0.5523(6) 0.5233(6) -0.0709(4) 0.042(3) Uani 1 1 d . . . . .
H99 H 0.5118 0.4791 -0.1010 0.051 Uiso 1 1 calc R U . . .
C100 C 0.6527(6) 0.5346(6) -0.0681(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.6786 0.4993 -0.0975 0.050 Uiso 1 1 calc R U . . .
C101 C 1.0278(6) 0.8377(6) 0.1353(4) 0.040(3) Uani 1 1 d . . . . .
H101 H 0.9708 0.7972 0.1159 0.048 Uiso 1 1 calc R U . . .
C102 C 1.0333(7) 0.8770(7) 0.1939(5) 0.052(3) Uani 1 1 d . . . . .
H102 H 0.9812 0.8634 0.2140 0.062 Uiso 1 1 calc R U . . .
C103 C 1.1189(7) 0.9386(6) 0.2235(4) 0.051(3) Uani 1 1 d . . . . .
H103 H 1.1248 0.9668 0.2635 0.061 Uiso 1 1 calc R U . . .
C104 C 1.1922(7) 0.9555(6) 0.1923(4) 0.046(3) Uani 1 1 d . . . . .
H104 H 1.2502 0.9952 0.2112 0.055 Uiso 1 1 calc R U . . .
C105 C 1.1834(6) 0.9159(5) 0.1338(4) 0.032(2) Uani 1 1 d . . . . .
C106 C 1.2590(6) 0.9325(6) 0.0946(4) 0.032(2) Uani 1 1 d . . . . .
C107 C 1.3517(6) 0.9881(6) 0.1179(5) 0.046(3) Uani 1 1 d . . . . .
H107 H 1.3679 1.0167 0.1578 0.055 Uiso 1 1 calc R U . . .
C108 C 1.4176(7) 0.9987(7) 0.0795(5) 0.061(3) Uani 1 1 d . . . . .
H108 H 1.4797 1.0351 0.0932 0.074 Uiso 1 1 calc R U . . .
C109 C 1.3913(6) 0.9548(7) 0.0200(5) 0.066(4) Uani 1 1 d . . . . .
H109 H 1.4259 0.9602 -0.0063 0.079 Uiso 1 1 d R U . . .
C110 C 1.2983(6) 0.9042(6) 0.0011(5) 0.048(3) Uani 1 1 d . . . . .
H110 H 1.2796 0.8760 -0.0387 0.057 Uiso 1 1 calc R U . . .
C111 C 0.7725(6) -0.0331(7) 0.0591(4) 0.046(3) Uani 1 1 d . . . . .
H111 H 0.8278 0.0084 0.0797 0.056 Uiso 1 1 calc R U . . .
C112 C 0.7723(8) -0.0723(8) 0.0001(5) 0.061(3) Uani 1 1 d . . . . .
H112 H 0.8262 -0.0586 -0.0188 0.073 Uiso 1 1 calc R U . . .
C113 C 0.6906(9) -0.1311(8) -0.0290(5) 0.079(4) Uani 1 1 d . . . . .
H113 H 0.6868 -0.1570 -0.0691 0.095 Uiso 1 1 calc R U . . .
C114 C 0.6117(7) -0.1543(6) -0.0005(4) 0.052(3) Uani 1 1 d . . . . .
H114 H 0.5565 -0.1963 -0.0206 0.063 Uiso 1 1 calc R U . . .
C115 C 0.6186(7) -0.1120(6) 0.0593(4) 0.037(2) Uani 1 1 d . . . . .
C116 C 0.5408(6) -0.1343(6) 0.0939(4) 0.032(2) Uani 1 1 d . . . . .
C117 C 0.4473(6) -0.1882(6) 0.0719(4) 0.046(3) Uani 1 1 d . . . . .
H117 H 0.4315 -0.2166 0.0320 0.055 Uiso 1 1 calc R U . . .
C118 C 0.3791(6) -0.1998(6) 0.1083(5) 0.057(3) Uani 1 1 d . . . . .
H118 H 0.3175 -0.2365 0.0933 0.069 Uiso 1 1 calc R U . . .
C119 C 0.4015(6) -0.1572(7) 0.1667(5) 0.056(3) Uani 1 1 d . . . . .
H119 H 0.3551 -0.1631 0.1921 0.067 Uiso 1 1 calc R U . . .
C120 C 0.4949(6) -0.1052(6) 0.1874(4) 0.041(3) Uani 1 1 d . . . . .
H120 H 0.5109 -0.0770 0.2274 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.077(7) . ?
Zn1 O8 2.094(5) . ?
Zn1 N1 2.116(6) . ?
Zn1 N3 2.135(8) . ?
Zn1 O1 2.137(5) . ?
Zn1 O7 2.145(5) . ?
Zn2 N5 2.091(7) . ?
Zn2 O16 2.114(5) . ?
Zn2 N4 2.140(7) . ?
Zn2 O9 2.147(6) . ?
Zn2 N6 2.161(8) . ?
Zn2 O15 2.194(5) . ?
Zn3 O24 2.084(5) . ?
Zn3 N8 2.113(8) . ?
Zn3 N7 2.133(7) . ?
Zn3 O18 2.140(6) . ?
Zn3 O23 2.174(6) . ?
Zn3 N9 2.203(8) . ?
Zn4 O31 2.093(5) . ?
Zn4 N12 2.117(6) . ?
Zn4 N10 2.126(6) . ?
Zn4 O25 2.153(6) . ?
Zn4 O32 2.153(5) . ?
Zn4 N11 2.189(7) . ?
Zn5 N13 2.074(7) . ?
Zn5 O40 2.103(5) . ?
Zn5 N15 2.122(7) . ?
Zn5 O33 2.132(6) . ?
Zn5 O39 2.154(5) . ?
Zn5 N14 2.162(7) . ?
N1 C6 1.330(8) . ?
N1 C2 1.355(9) . ?
N2 C15 1.314(11) . ?
N2 C19 1.332(12) . ?
N3 C24 1.349(11) . ?
N3 C20 1.368(11) . ?
N4 C30 1.345(9) . ?
N4 C26 1.367(10) . ?
N5 C43 1.340(11) . ?
N5 C39 1.366(11) . ?
N6 C44 1.344(10) . ?
N6 C48 1.360(10) . ?
N7 C54 1.329(8) . ?
N7 C50 1.358(10) . ?
N8 C63 1.303(12) . ?
N8 C67 1.392(14) . ?
N9 C68 1.322(13) . ?
N9 C72 1.330(11) . ?
N10 C78 1.321(8) . ?
N10 C74 1.338(10) . ?
N11 C115 1.334(11) . ?
N11 C111 1.336(10) . ?
N12 C120 1.327(9) . ?
N12 C116 1.368(10) . ?
N13 C92 1.333(9) . ?
N13 C88 1.342(10) . ?
N14 C101 1.332(10) . ?
N14 C105 1.380(10) . ?
N15 C106 1.325(10) . ?
N15 C110 1.327(10) . ?
O1 C1 1.238(9) . ?
O2 C1 1.270(9) . ?
O3 C9 1.243(10) . ?
O4 C9 1.291(9) . ?
O5 C12 1.190(11) . ?
O6 C12 1.349(10) . ?
O6 H6 0.8200 . ?
O7 H1W 0.8200 . ?
O7 H2W 0.8501 . ?
O8 H3W 0.8200 . ?
O8 H4W 0.8500 . ?
O9 C25 1.274(10) . ?
O10 C25 1.266(10) . ?
O11 C33 1.230(9) . ?
O12 C33 1.260(10) . ?
O13 C36 1.251(10) . ?
O14 C36 1.270(10) . ?
O14 H1 0.8502 . ?
O15 H5W 0.8200 . ?
O15 H6W 0.8499 . ?
O16 H7W 0.8200 . ?
O16 H8W 0.8499 . ?
O17 C49 1.273(11) . ?
O18 C49 1.239(11) . ?
O19 C57 1.261(8) . ?
O20 C57 1.225(9) . ?
O21 C60 1.200(11) . ?
O22 C60 1.264(10) . ?
O22 H2 0.8200 . ?
O23 H9W 0.8200 . ?
O23 H10W 0.8500 . ?
O24 H11W 0.8200 . ?
O24 H12W 0.8499 . ?
O25 C73 1.237(10) . ?
O26 C73 1.245(9) . ?
O27 C81 1.230(10) . ?
O28 C81 1.279(9) . ?
O29 C84 1.303(11) . ?
O29 H5 0.8200 . ?
O30 C84 1.200(11) . ?
O31 H13W 0.8200 . ?
O31 H14W 0.8501 . ?
O32 H15W 0.8200 . ?
O32 H16W 0.8500 . ?
O33 C87 1.248(10) . ?
O34 C87 1.281(10) . ?
O35 C95 1.227(10) . ?
O36 C95 1.260(9) . ?
O37 C98 1.277(11) . ?
O37 H7 0.8499 . ?
O38 C98 1.263(10) . ?
O39 H17W 0.8200 . ?
O39 H18W 0.8499 . ?
O40 H19W 0.8200 . ?
O40 H20W 0.8501 . ?
O41 H21W 0.8501 . ?
O41 H22W 0.8500 . ?
O42 H23W 0.8500 . ?
O42 H24W 0.8499 . ?
O43 H25W 0.8499 . ?
O43 H26W 0.8500 . ?
O44 H27W 0.8500 . ?
O44 H28W 0.8500 . ?
C1 C2 1.504(9) . ?
C2 C3 1.403(11) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(10) . ?
C5 C7 1.485(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.397(11) . ?
C7 C14 1.420(10) . ?
C8 C10 1.391(9) . ?
C8 C9 1.521(11) . ?
C10 C11 1.393(10) . ?
C10 H10 0.9300 . ?
C11 C13 1.401(10) . ?
C11 C12 1.517(10) . ?
C13 C14 1.371(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.415(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.342(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.439(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(12) . ?
C20 C21 1.379(13) . ?
C21 C22 1.392(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.417(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(13) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.503(11) . ?
C26 C27 1.356(11) . ?
C27 C28 1.379(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.402(10) . ?
C29 C31 1.477(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(11) . ?
C31 C38 1.415(11) . ?
C32 C34 1.396(10) . ?
C32 C33 1.525(11) . ?
C34 C35 1.397(11) . ?
C34 H34 0.9300 . ?
C35 C37 1.348(12) . ?
C35 C36 1.436(11) . ?
C37 C38 1.375(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.417(13) . ?
C39 H39A 0.9300 . ?
C40 C41 1.337(15) . ?
C40 H40A 0.9300 . ?
C41 C42 1.362(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.457(12) . ?
C44 C45 1.413(13) . ?
C45 C46 1.364(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.408(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(13) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.514(11) . ?
C50 C51 1.351(11) . ?
C51 C52 1.374(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.380(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.403(10) . ?
C53 C55 1.487(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(11) . ?
C55 C62 1.410(11) . ?
C56 C58 1.409(9) . ?
C56 C57 1.505(11) . ?
C58 C59 1.371(11) . ?
C58 H58 0.9300 . ?
C59 C61 1.371(12) . ?
C59 C60 1.549(11) . ?
C61 C62 1.388(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.445(14) . ?
C63 H63 0.9300 . ?
C64 C65 1.372(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.384(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.422(14) . ?
C68 C69 1.378(15) . ?
C69 C70 1.426(16) . ?
C69 H69 0.9300 . ?
C70 C71 1.423(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.323(15) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.518(10) . ?
C74 C75 1.407(11) . ?
C75 C76 1.381(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.398(10) . ?
C76 H76 0.9300 . ?
C77 C78 1.377(10) . ?
C77 C79 1.489(9) . ?
C78 H78 0.9300 . ?
C79 C86 1.386(10) . ?
C79 C80 1.391(11) . ?
C80 C82 1.413(9) . ?
C80 C81 1.535(11) . ?
C82 C83 1.394(11) . ?
C82 H82 0.9300 . ?
C83 C85 1.372(11) . ?
C83 C84 1.526(10) . ?
C85 C86 1.389(9) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.499(11) . ?
C88 C89 1.347(12) . ?
C89 C90 1.379(11) . ?
C89 H89 0.9300 . ?
C90 C91 1.388(11) . ?
C90 H90 0.9300 . ?
C91 C92 1.416(11) . ?
C91 C93 1.448(10) . ?
C92 H92 0.9300 . ?
C93 C100 1.398(11) . ?
C93 C94 1.413(11) . ?
C94 C96 1.407(10) . ?
C94 C95 1.546(11) . ?
C96 C97 1.400(12) . ?
C96 H96 0.9300 . ?
C97 C99 1.400(12) . ?
C97 C98 1.441(11) . ?
C99 C100 1.362(10) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C102 1.362(12) . ?
C101 H101 0.9300 . ?
C102 C103 1.405(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.346(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.356(12) . ?
C104 H104 0.9300 . ?
C105 C106 1.508(11) . ?
C106 C107 1.404(11) . ?
C107 C108 1.375(12) . ?
C107 H107 0.9300 . ?
C108 C109 1.392(14) . ?
C108 H108 0.9300 . ?
C109 C110 1.364(11) . ?
C109 H109 0.8438 . ?
C110 H110 0.9300 . ?
C111 C112 1.379(13) . ?
C111 H111 0.9300 . ?
C112 C113 1.345(14) . ?
C112 H112 0.9300 . ?
C113 C114 1.390(12) . ?
C113 H113 0.9300 . ?
C114 C115 1.394(12) . ?
C114 H114 0.9300 . ?
C115 C116 1.477(11) . ?
C116 C117 1.398(11) . ?
C117 C118 1.363(12) . ?
C117 H117 0.9300 . ?
C118 C119 1.363(13) . ?
C118 H118 0.9300 . ?
C119 C120 1.382(11) . ?
C119 H119 0.9300 . ?
C120 H120 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
N2 Zn1 O8 98.7(3) . . ?
N2 Zn1 N1 160.0(3) . . ?
O8 Zn1 N1 100.2(2) . . ?
N2 Zn1 N3 77.4(3) . . ?
O8 Zn1 N3 86.3(2) . . ?
N1 Zn1 N3 97.8(3) . . ?
N2 Zn1 O1 84.9(3) . . ?
O8 Zn1 O1 173.9(2) . . ?
N1 Zn1 O1 76.7(2) . . ?
N3 Zn1 O1 99.3(2) . . ?
N2 Zn1 O7 90.9(3) . . ?
O8 Zn1 O7 87.5(2) . . ?
N1 Zn1 O7 96.0(2) . . ?
N3 Zn1 O7 165.7(3) . . ?
O1 Zn1 O7 87.5(2) . . ?
N5 Zn2 O16 98.0(3) . . ?
N5 Zn2 N4 162.3(3) . . ?
O16 Zn2 N4 98.6(2) . . ?
N5 Zn2 O9 86.6(3) . . ?
O16 Zn2 O9 173.2(2) . . ?
N4 Zn2 O9 77.3(2) . . ?
N5 Zn2 N6 75.7(3) . . ?
O16 Zn2 N6 85.9(2) . . ?
N4 Zn2 N6 99.6(3) . . ?
O9 Zn2 N6 100.1(2) . . ?
N5 Zn2 O15 91.6(3) . . ?
O16 Zn2 O15 86.8(2) . . ?
N4 Zn2 O15 95.2(2) . . ?
O9 Zn2 O15 88.2(2) . . ?
N6 Zn2 O15 164.3(2) . . ?
O24 Zn3 N8 100.5(3) . . ?
O24 Zn3 N7 97.9(2) . . ?
N8 Zn3 N7 158.6(3) . . ?
O24 Zn3 O18 170.0(3) . . ?
N8 Zn3 O18 86.1(3) . . ?
N7 Zn3 O18 77.2(2) . . ?
O24 Zn3 O23 85.6(2) . . ?
N8 Zn3 O23 94.4(3) . . ?
N7 Zn3 O23 97.9(2) . . ?
O18 Zn3 O23 86.5(2) . . ?
O24 Zn3 N9 87.4(3) . . ?
N8 Zn3 N9 75.6(3) . . ?
N7 Zn3 N9 94.5(3) . . ?
O18 Zn3 N9 101.5(3) . . ?
O23 Zn3 N9 166.5(3) . . ?
O31 Zn4 N12 100.6(2) . . ?
O31 Zn4 N10 97.9(2) . . ?
N12 Zn4 N10 160.3(2) . . ?
O31 Zn4 O25 172.9(2) . . ?
N12 Zn4 O25 84.7(2) . . ?
N10 Zn4 O25 77.5(2) . . ?
O31 Zn4 O32 86.5(2) . . ?
N12 Zn4 O32 92.5(2) . . ?
N10 Zn4 O32 95.5(2) . . ?
O25 Zn4 O32 88.6(2) . . ?
O31 Zn4 N11 85.6(2) . . ?
N12 Zn4 N11 76.4(3) . . ?
N10 Zn4 N11 98.4(3) . . ?
O25 Zn4 N11 100.3(3) . . ?
O32 Zn4 N11 164.9(3) . . ?
N13 Zn5 O40 99.4(2) . . ?
N13 Zn5 N15 159.5(3) . . ?
O40 Zn5 N15 100.4(2) . . ?
N13 Zn5 O33 77.7(2) . . ?
O40 Zn5 O33 174.4(2) . . ?
N15 Zn5 O33 83.0(2) . . ?
N13 Zn5 O39 95.5(2) . . ?
O40 Zn5 O39 87.5(2) . . ?
N15 Zn5 O39 90.7(2) . . ?
O33 Zn5 O39 88.0(2) . . ?
N13 Zn5 N14 98.9(3) . . ?
O40 Zn5 N14 86.0(2) . . ?
N15 Zn5 N14 77.1(3) . . ?
O33 Zn5 N14 99.1(2) . . ?
O39 Zn5 N14 164.9(3) . . ?
C6 N1 C2 119.0(7) . . ?
C6 N1 Zn1 126.6(6) . . ?
C2 N1 Zn1 114.3(5) . . ?
C15 N2 C19 118.8(8) . . ?
C15 N2 Zn1 124.5(7) . . ?
C19 N2 Zn1 116.5(6) . . ?
C24 N3 C20 119.3(9) . . ?
C24 N3 Zn1 126.7(6) . . ?
C20 N3 Zn1 113.2(6) . . ?
C30 N4 C26 118.3(7) . . ?
C30 N4 Zn2 127.7(6) . . ?
C26 N4 Zn2 113.9(5) . . ?
C43 N5 C39 117.5(9) . . ?
C43 N5 Zn2 118.8(6) . . ?
C39 N5 Zn2 123.5(7) . . ?
C44 N6 C48 119.5(8) . . ?
C44 N6 Zn2 114.4(6) . . ?
C48 N6 Zn2 125.5(6) . . ?
C54 N7 C50 118.7(7) . . ?
C54 N7 Zn3 127.3(6) . . ?
C50 N7 Zn3 114.0(5) . . ?
C63 N8 C67 122.9(11) . . ?
C63 N8 Zn3 121.6(9) . . ?
C67 N8 Zn3 115.5(7) . . ?
C68 N9 C72 118.9(10) . . ?
C68 N9 Zn3 114.6(7) . . ?
C72 N9 Zn3 125.1(7) . . ?
C78 N10 C74 118.4(7) . . ?
C78 N10 Zn4 128.5(6) . . ?
C74 N10 Zn4 113.1(5) . . ?
C115 N11 C111 118.6(8) . . ?
C115 N11 Zn4 114.6(6) . . ?
C111 N11 Zn4 125.9(6) . . ?
C120 N12 C116 119.6(7) . . ?
C120 N12 Zn4 123.2(6) . . ?
C116 N12 Zn4 116.9(5) . . ?
C92 N13 C88 116.8(8) . . ?
C92 N13 Zn5 128.4(6) . . ?
C88 N13 Zn5 114.8(6) . . ?
C101 N14 C105 117.4(8) . . ?
C101 N14 Zn5 126.7(6) . . ?
C105 N14 Zn5 115.3(6) . . ?
C106 N15 C110 120.2(8) . . ?
C106 N15 Zn5 116.5(6) . . ?
C110 N15 Zn5 122.9(7) . . ?
C1 O1 Zn1 116.6(5) . . ?
C12 O6 H6 109.5 . . ?
Zn1 O7 H1W 110.2 . . ?
Zn1 O7 H2W 101.9 . . ?
H1W O7 H2W 138.3 . . ?
Zn1 O8 H3W 109.9 . . ?
Zn1 O8 H4W 103.6 . . ?
H3W O8 H4W 114.8 . . ?
C25 O9 Zn2 115.1(5) . . ?
C36 O14 H1 120.0 . . ?
Zn2 O15 H5W 110.1 . . ?
Zn2 O15 H6W 45.2 . . ?
H5W O15 H6W 154.7 . . ?
Zn2 O16 H7W 109.8 . . ?
Zn2 O16 H8W 107.8 . . ?
H7W O16 H8W 98.2 . . ?
C49 O18 Zn3 116.1(6) . . ?
C60 O22 H2 109.5 . . ?
Zn3 O23 H9W 109.4 . . ?
Zn3 O23 H10W 46.2 . . ?
H9W O23 H10W 98.7 . . ?
Zn3 O24 H11W 110.0 . . ?
Zn3 O24 H12W 104.8 . . ?
H11W O24 H12W 106.9 . . ?
C73 O25 Zn4 115.6(5) . . ?
C84 O29 H5 109.5 . . ?
Zn4 O31 H13W 109.8 . . ?
Zn4 O31 H14W 105.2 . . ?
H13W O31 H14W 108.0 . . ?
Zn4 O32 H15W 109.8 . . ?
Zn4 O32 H16W 112.2 . . ?
H15W O32 H16W 108.7 . . ?
C87 O33 Zn5 114.7(5) . . ?
C98 O37 H7 111.1 . . ?
Zn5 O39 H17W 109.5 . . ?
Zn5 O39 H18W 102.6 . . ?
H17W O39 H18W 81.1 . . ?
Zn5 O40 H19W 109.6 . . ?
Zn5 O40 H20W 104.3 . . ?
H19W O40 H20W 106.9 . . ?
H21W O41 H22W 80.4 . . ?
H23W O42 H24W 110.3 . . ?
H25W O43 H26W 79.0 . . ?
H27W O44 H28W 78.9 . . ?
O1 C1 O2 126.1(7) . . ?
O1 C1 C2 117.2(7) . . ?
O2 C1 C2 116.7(7) . . ?
N1 C2 C3 121.9(7) . . ?
N1 C2 C1 114.7(7) . . ?
C3 C2 C1 123.4(8) . . ?
C4 C3 C2 117.7(8) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 117.2(7) . . ?
C6 C5 C7 122.1(8) . . ?
C4 C5 C7 120.5(8) . . ?
N1 C6 C5 123.6(8) . . ?
N1 C6 H6A 118.2 . . ?
C5 C6 H6A 118.2 . . ?
C8 C7 C14 117.9(7) . . ?
C8 C7 C5 122.6(8) . . ?
C14 C7 C5 119.5(8) . . ?
C10 C8 C7 120.3(8) . . ?
C10 C8 C9 116.1(8) . . ?
C7 C8 C9 123.6(7) . . ?
O3 C9 O4 124.7(8) . . ?
O3 C9 C8 119.0(8) . . ?
O4 C9 C8 116.3(8) . . ?
C8 C10 C11 120.3(8) . . ?
C8 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C13 120.6(7) . . ?
C10 C11 C12 116.5(8) . . ?
C13 C11 C12 122.9(8) . . ?
O5 C12 O6 124.8(8) . . ?
O5 C12 C11 124.9(9) . . ?
O6 C12 C11 110.2(8) . . ?
C14 C13 C11 118.4(8) . . ?
C14 C13 H13 120.8 . . ?
C11 C13 H13 120.8 . . ?
C13 C14 C7 122.4(8) . . ?
C13 C14 H14 118.8 . . ?
C7 C14 H14 118.8 . . ?
N2 C15 C16 125.1(11) . . ?
N2 C15 H15A 117.4 . . ?
C16 C15 H15A 117.4 . . ?
C17 C16 C15 114.5(11) . . ?
C17 C16 H16A 122.8 . . ?
C15 C16 H16A 122.8 . . ?
C18 C17 C16 122.6(11) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.1(11) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N2 C19 C20 116.3(8) . . ?
N2 C19 C18 120.8(10) . . ?
C20 C19 C18 122.8(10) . . ?
N3 C20 C21 119.4(10) . . ?
N3 C20 C19 115.9(9) . . ?
C21 C20 C19 124.5(10) . . ?
C20 C21 C22 122.5(11) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 117.6(11) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C24 C23 C22 117.4(11) . . ?
C24 C23 H23A 121.3 . . ?
C22 C23 H23A 121.3 . . ?
N3 C24 C23 123.6(10) . . ?
N3 C24 H24A 118.2 . . ?
C23 C24 H24A 118.2 . . ?
O10 C25 O9 124.0(9) . . ?
O10 C25 C26 117.7(8) . . ?
O9 C25 C26 118.3(8) . . ?
C27 C26 N4 120.2(7) . . ?
C27 C26 C25 125.2(8) . . ?
N4 C26 C25 114.4(7) . . ?
C26 C27 C28 122.6(9) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.3(8) . . ?
C27 C28 H28A 120.9 . . ?
C29 C28 H28A 120.9 . . ?
C30 C29 C28 116.6(8) . . ?
C30 C29 C31 123.1(8) . . ?
C28 C29 C31 120.3(8) . . ?
N4 C30 C29 123.9(8) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C32 C31 C38 118.7(7) . . ?
C32 C31 C29 121.2(8) . . ?
C38 C31 C29 120.0(8) . . ?
C31 C32 C34 118.9(9) . . ?
C31 C32 C33 123.0(8) . . ?
C34 C32 C33 117.8(8) . . ?
O11 C33 O12 126.4(9) . . ?
O11 C33 C32 120.8(8) . . ?
O12 C33 C32 112.8(8) . . ?
C32 C34 C35 123.2(9) . . ?
C32 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C37 C35 C34 115.9(8) . . ?
C37 C35 C36 123.9(9) . . ?
C34 C35 C36 120.1(9) . . ?
O13 C36 O14 120.6(8) . . ?
O13 C36 C35 123.2(9) . . ?
O14 C36 C35 115.6(9) . . ?
C35 C37 C38 124.0(9) . . ?
C35 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C37 C38 C31 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C31 C38 H38 120.3 . . ?
N5 C39 C40 118.8(11) . . ?
N5 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C41 C40 C39 122.4(11) . . ?
C41 C40 H40A 118.8 . . ?
C39 C40 H40A 118.8 . . ?
C40 C41 C42 118.0(11) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C41 C42 C43 119.6(11) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N5 C43 C42 123.6(10) . . ?
N5 C43 C44 113.9(8) . . ?
C42 C43 C44 122.5(10) . . ?
N6 C44 C45 120.6(9) . . ?
N6 C44 C43 117.0(9) . . ?
C45 C44 C43 122.4(9) . . ?
C46 C45 C44 120.2(10) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 118.9(11) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 118.7(10) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
N6 C48 C47 121.8(10) . . ?
N6 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
O18 C49 O17 126.3(8) . . ?
O18 C49 C50 118.2(9) . . ?
O17 C49 C50 115.5(9) . . ?
C51 C50 N7 121.0(7) . . ?
C51 C50 C49 124.5(8) . . ?
N7 C50 C49 114.4(8) . . ?
C50 C51 C52 120.8(8) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C53 119.4(8) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 117.0(7) . . ?
C52 C53 C55 122.4(8) . . ?
C54 C53 C55 120.5(7) . . ?
N7 C54 C53 122.9(8) . . ?
N7 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C56 C55 C62 119.8(8) . . ?
C56 C55 C53 121.8(8) . . ?
C62 C55 C53 118.4(8) . . ?
C55 C56 C58 119.6(8) . . ?
C55 C56 C57 123.9(7) . . ?
C58 C56 C57 116.2(8) . . ?
O20 C57 O19 124.9(8) . . ?
O20 C57 C56 117.6(7) . . ?
O19 C57 C56 117.3(8) . . ?
C59 C58 C56 120.9(9) . . ?
C59 C58 H58 119.5 . . ?
C56 C58 H58 119.5 . . ?
C58 C59 C61 118.4(8) . . ?
C58 C59 C60 116.7(9) . . ?
C61 C59 C60 124.9(9) . . ?
O21 C60 O22 128.8(10) . . ?
O21 C60 C59 120.3(9) . . ?
O22 C60 C59 110.3(9) . . ?
C59 C61 C62 123.8(9) . . ?
C59 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C61 C62 C55 117.6(9) . . ?
C61 C62 H62 121.2 . . ?
C55 C62 H62 121.2 . . ?
N8 C63 C64 122.0(13) . . ?
N8 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C65 C64 C63 114.2(13) . . ?
C65 C64 H64 122.9 . . ?
C63 C64 H64 122.9 . . ?
C64 C65 C66 124.1(14) . . ?
C64 C65 H65 117.9 . . ?
C66 C65 H65 117.9 . . ?
C65 C66 C67 119.1(13) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C66 C67 N8 117.6(12) . . ?
C66 C67 C68 125.8(13) . . ?
N8 C67 C68 116.4(10) . . ?
N9 C68 C69 122.4(12) . . ?
N9 C68 C67 117.0(11) . . ?
C69 C68 C67 120.6(13) . . ?
C68 C69 C70 118.7(13) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C71 C70 C69 115.8(14) . . ?
C71 C70 H70 122.1 . . ?
C69 C70 H70 122.1 . . ?
C72 C71 C70 119.7(15) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 N9 124.0(13) . . ?
C71 C72 H72 118.0 . . ?
N9 C72 H72 118.0 . . ?
O25 C73 O26 124.2(7) . . ?
O25 C73 C74 117.0(8) . . ?
O26 C73 C74 118.7(8) . . ?
N10 C74 C75 122.2(7) . . ?
N10 C74 C73 116.4(7) . . ?
C75 C74 C73 121.4(8) . . ?
C76 C75 C74 118.8(8) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C75 C76 C77 118.0(8) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 H76 121.0 . . ?
C78 C77 C76 119.1(7) . . ?
C78 C77 C79 121.7(7) . . ?
C76 C77 C79 119.2(7) . . ?
N10 C78 C77 123.4(7) . . ?
N10 C78 H78 118.3 . . ?
C77 C78 H78 118.3 . . ?
C86 C79 C80 119.1(7) . . ?
C86 C79 C77 119.1(7) . . ?
C80 C79 C77 121.7(7) . . ?
C79 C80 C82 119.6(8) . . ?
C79 C80 C81 124.4(7) . . ?
C82 C80 C81 115.9(8) . . ?
O27 C81 O28 124.9(9) . . ?
O27 C81 C80 118.5(8) . . ?
O28 C81 C80 116.6(8) . . ?
C83 C82 C80 119.5(8) . . ?
C83 C82 H82 120.2 . . ?
C80 C82 H82 120.2 . . ?
C85 C83 C82 120.7(7) . . ?
C85 C83 C84 117.6(8) . . ?
C82 C83 C84 121.7(9) . . ?
O30 C84 O29 125.1(9) . . ?
O30 C84 C83 122.5(10) . . ?
O29 C84 C83 112.3(9) . . ?
C83 C85 C86 119.3(8) . . ?
C83 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C79 C86 C85 121.6(8) . . ?
C79 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
O33 C87 O34 125.2(8) . . ?
O33 C87 C88 117.6(8) . . ?
O34 C87 C88 117.1(8) . . ?
N13 C88 C89 122.0(9) . . ?
N13 C88 C87 114.6(8) . . ?
C89 C88 C87 123.4(9) . . ?
C88 C89 C90 122.4(9) . . ?
C88 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C89 C90 C91 117.6(9) . . ?
C89 C90 H90 121.2 . . ?
C91 C90 H90 121.2 . . ?
C90 C91 C92 116.4(8) . . ?
C90 C91 C93 121.4(8) . . ?
C92 C91 C93 122.2(8) . . ?
N13 C92 C91 124.7(8) . . ?
N13 C92 H92 117.6 . . ?
C91 C92 H92 117.6 . . ?
C100 C93 C94 115.8(8) . . ?
C100 C93 C91 119.6(8) . . ?
C94 C93 C91 124.5(8) . . ?
C96 C94 C93 122.7(8) . . ?
C96 C94 C95 114.5(8) . . ?
C93 C94 C95 122.4(7) . . ?
O35 C95 O36 124.4(9) . . ?
O35 C95 C94 117.7(8) . . ?
O36 C95 C94 118.0(8) . . ?
C97 C96 C94 119.0(9) . . ?
C97 C96 H96 120.5 . . ?
C94 C96 H96 120.5 . . ?
C99 C97 C96 118.2(8) . . ?
C99 C97 C98 121.7(9) . . ?
C96 C97 C98 120.1(10) . . ?
O38 C98 O37 121.2(10) . . ?
O38 C98 C97 119.7(10) . . ?
O37 C98 C97 119.1(9) . . ?
C100 C99 C97 121.8(9) . . ?
C100 C99 H99 119.1 . . ?
C97 C99 H99 119.1 . . ?
C99 C100 C93 122.4(9) . . ?
C99 C100 H100 118.8 . . ?
C93 C100 H100 118.8 . . ?
N14 C101 C102 123.1(9) . . ?
N14 C101 H101 118.5 . . ?
C102 C101 H101 118.5 . . ?
C101 C102 C103 118.9(9) . . ?
C101 C102 H102 120.5 . . ?
C103 C102 H102 120.5 . . ?
C104 C103 C102 118.0(9) . . ?
C104 C103 H103 121.0 . . ?
C102 C103 H103 121.0 . . ?
C103 C104 C105 121.3(9) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C104 C105 N14 121.1(8) . . ?
C104 C105 C106 125.5(8) . . ?
N14 C105 C106 113.3(8) . . ?
N15 C106 C107 121.7(8) . . ?
N15 C106 C105 117.4(8) . . ?
C107 C106 C105 120.9(9) . . ?
C108 C107 C106 117.5(10) . . ?
C108 C107 H107 121.3 . . ?
C106 C107 H107 121.3 . . ?
C107 C108 C109 119.9(9) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C110 C109 C108 118.6(10) . . ?
C110 C109 H109 115.6 . . ?
C108 C109 H109 125.5 . . ?
N15 C110 C109 122.0(10) . . ?
N15 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
N11 C111 C112 123.7(10) . . ?
N11 C111 H111 118.2 . . ?
C112 C111 H111 118.2 . . ?
C113 C112 C111 117.0(10) . . ?
C113 C112 H112 121.5 . . ?
C111 C112 H112 121.5 . . ?
C112 C113 C114 121.7(11) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
C113 C114 C115 117.4(10) . . ?
C113 C114 H114 121.3 . . ?
C115 C114 H114 121.3 . . ?
N11 C115 C114 121.5(9) . . ?
N11 C115 C116 116.9(8) . . ?
C114 C115 C116 121.5(9) . . ?
N12 C116 C117 118.6(8) . . ?
N12 C116 C115 115.0(8) . . ?
C117 C116 C115 126.2(9) . . ?
C118 C117 C116 120.8(9) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C117 C118 C119 119.7(9) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C118 C119 C120 118.4(9) . . ?
C118 C119 H119 120.8 . . ?
C120 C119 H119 120.8 . . ?
N12 C120 C119 122.9(9) . . ?
N12 C120 H120 118.6 . . ?
C119 C120 H120 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 175.7(6) . . . . ?
Zn1 O1 C1 C2 -6.3(9) . . . . ?
C6 N1 C2 C3 3.2(12) . . . . ?
Zn1 N1 C2 C3 -174.4(6) . . . . ?
C6 N1 C2 C1 -177.8(6) . . . . ?
Zn1 N1 C2 C1 4.5(8) . . . . ?
O1 C1 C2 N1 1.2(11) . . . . ?
O2 C1 C2 N1 179.4(7) . . . . ?
O1 C1 C2 C3 -179.9(8) . . . . ?
O2 C1 C2 C3 -1.7(12) . . . . ?
N1 C2 C3 C4 -4.3(12) . . . . ?
C1 C2 C3 C4 176.9(7) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C3 C4 C5 C6 3.9(12) . . . . ?
C3 C4 C5 C7 179.5(7) . . . . ?
C2 N1 C6 C5 1.7(12) . . . . ?
Zn1 N1 C6 C5 179.0(6) . . . . ?
C4 C5 C6 N1 -5.2(12) . . . . ?
C7 C5 C6 N1 179.2(7) . . . . ?
C6 C5 C7 C8 -46.2(12) . . . . ?
C4 C5 C7 C8 138.4(9) . . . . ?
C6 C5 C7 C14 130.2(9) . . . . ?
C4 C5 C7 C14 -45.2(11) . . . . ?
C14 C7 C8 C10 -2.2(12) . . . . ?
C5 C7 C8 C10 174.2(7) . . . . ?
C14 C7 C8 C9 175.9(7) . . . . ?
C5 C7 C8 C9 -7.6(12) . . . . ?
C10 C8 C9 O3 -42.2(11) . . . . ?
C7 C8 C9 O3 139.6(9) . . . . ?
C10 C8 C9 O4 134.9(8) . . . . ?
C7 C8 C9 O4 -43.3(11) . . . . ?
C7 C8 C10 C11 2.3(12) . . . . ?
C9 C8 C10 C11 -176.0(7) . . . . ?
C8 C10 C11 C13 -0.7(12) . . . . ?
C8 C10 C11 C12 177.4(7) . . . . ?
C10 C11 C12 O5 -15.3(13) . . . . ?
C13 C11 C12 O5 162.8(9) . . . . ?
C10 C11 C12 O6 160.7(7) . . . . ?
C13 C11 C12 O6 -21.2(11) . . . . ?
C10 C11 C13 C14 -0.9(12) . . . . ?
C12 C11 C13 C14 -178.9(7) . . . . ?
C11 C13 C14 C7 0.9(12) . . . . ?
C8 C7 C14 C13 0.6(12) . . . . ?
C5 C7 C14 C13 -176.0(7) . . . . ?
C19 N2 C15 C16 -0.5(16) . . . . ?
Zn1 N2 C15 C16 -175.1(8) . . . . ?
N2 C15 C16 C17 -1.0(17) . . . . ?
C15 C16 C17 C18 0.0(19) . . . . ?
C16 C17 C18 C19 2.2(18) . . . . ?
C15 N2 C19 C20 -179.3(9) . . . . ?
Zn1 N2 C19 C20 -4.3(11) . . . . ?
C15 N2 C19 C18 2.9(14) . . . . ?
Zn1 N2 C19 C18 178.0(7) . . . . ?
C17 C18 C19 N2 -3.8(16) . . . . ?
C17 C18 C19 C20 178.6(10) . . . . ?
C24 N3 C20 C21 4.8(14) . . . . ?
Zn1 N3 C20 C21 174.8(7) . . . . ?
C24 N3 C20 C19 -179.6(8) . . . . ?
Zn1 N3 C20 C19 -9.5(10) . . . . ?
N2 C19 C20 N3 9.3(13) . . . . ?
C18 C19 C20 N3 -173.0(9) . . . . ?
N2 C19 C20 C21 -175.2(10) . . . . ?
C18 C19 C20 C21 2.4(16) . . . . ?
N3 C20 C21 C22 -3.4(16) . . . . ?
C19 C20 C21 C22 -178.7(10) . . . . ?
C20 C21 C22 C23 -0.4(17) . . . . ?
C21 C22 C23 C24 2.7(17) . . . . ?
C20 N3 C24 C23 -2.4(15) . . . . ?
Zn1 N3 C24 C23 -171.0(8) . . . . ?
C22 C23 C24 N3 -1.4(17) . . . . ?
Zn2 O9 C25 O10 174.6(7) . . . . ?
Zn2 O9 C25 C26 -7.2(10) . . . . ?
C30 N4 C26 C27 -0.5(12) . . . . ?
Zn2 N4 C26 C27 -176.4(6) . . . . ?
C30 N4 C26 C25 -176.4(7) . . . . ?
Zn2 N4 C26 C25 7.7(9) . . . . ?
O10 C25 C26 C27 2.2(14) . . . . ?
O9 C25 C26 C27 -176.1(9) . . . . ?
O10 C25 C26 N4 178.0(8) . . . . ?
O9 C25 C26 N4 -0.4(12) . . . . ?
N4 C26 C27 C28 -0.5(14) . . . . ?
C25 C26 C27 C28 175.0(8) . . . . ?
C26 C27 C28 C29 -0.3(13) . . . . ?
C27 C28 C29 C30 1.9(12) . . . . ?
C27 C28 C29 C31 -177.4(7) . . . . ?
C26 N4 C30 C29 2.3(12) . . . . ?
Zn2 N4 C30 C29 177.5(6) . . . . ?
C28 C29 C30 N4 -3.0(12) . . . . ?
C31 C29 C30 N4 176.3(7) . . . . ?
C30 C29 C31 C32 -42.5(11) . . . . ?
C28 C29 C31 C32 136.7(8) . . . . ?
C30 C29 C31 C38 135.2(9) . . . . ?
C28 C29 C31 C38 -45.5(11) . . . . ?
C38 C31 C32 C34 -0.6(12) . . . . ?
C29 C31 C32 C34 177.3(7) . . . . ?
C38 C31 C32 C33 173.5(7) . . . . ?
C29 C31 C32 C33 -8.7(12) . . . . ?
C31 C32 C33 O11 -40.4(12) . . . . ?
C34 C32 C33 O11 133.7(8) . . . . ?
C31 C32 C33 O12 141.2(9) . . . . ?
C34 C32 C33 O12 -44.6(11) . . . . ?
C31 C32 C34 C35 -0.2(13) . . . . ?
C33 C32 C34 C35 -174.6(8) . . . . ?
C32 C34 C35 C37 0.0(13) . . . . ?
C32 C34 C35 C36 -176.4(8) . . . . ?
C37 C35 C36 O13 156.8(10) . . . . ?
C34 C35 C36 O13 -27.0(15) . . . . ?
C37 C35 C36 O14 -14.8(14) . . . . ?
C34 C35 C36 O14 161.4(9) . . . . ?
C34 C35 C37 C38 1.0(13) . . . . ?
C36 C35 C37 C38 177.3(8) . . . . ?
C35 C37 C38 C31 -1.7(13) . . . . ?
C32 C31 C38 C37 1.5(12) . . . . ?
C29 C31 C38 C37 -176.4(7) . . . . ?
C43 N5 C39 C40 -2.6(14) . . . . ?
Zn2 N5 C39 C40 -178.6(7) . . . . ?
N5 C39 C40 C41 1.7(19) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 -1.1(18) . . . . ?
C39 N5 C43 C42 1.9(14) . . . . ?
Zn2 N5 C43 C42 178.0(7) . . . . ?
C39 N5 C43 C44 -176.5(8) . . . . ?
Zn2 N5 C43 C44 -0.4(10) . . . . ?
C41 C42 C43 N5 0.0(15) . . . . ?
C41 C42 C43 C44 178.3(10) . . . . ?
C48 N6 C44 C45 4.6(13) . . . . ?
Zn2 N6 C44 C45 176.8(7) . . . . ?
C48 N6 C44 C43 -176.5(8) . . . . ?
Zn2 N6 C44 C43 -4.2(10) . . . . ?
N5 C43 C44 N6 3.2(12) . . . . ?
C42 C43 C44 N6 -175.3(8) . . . . ?
N5 C43 C44 C45 -177.9(9) . . . . ?
C42 C43 C44 C45 3.6(14) . . . . ?
N6 C44 C45 C46 -5.6(16) . . . . ?
C43 C44 C45 C46 175.5(9) . . . . ?
C44 C45 C46 C47 4.0(17) . . . . ?
C45 C46 C47 C48 -1.5(17) . . . . ?
C44 N6 C48 C47 -2.1(14) . . . . ?
Zn2 N6 C48 C47 -173.4(7) . . . . ?
C46 C47 C48 N6 0.5(16) . . . . ?
Zn3 O18 C49 O17 175.1(8) . . . . ?
Zn3 O18 C49 C50 -4.8(12) . . . . ?
C54 N7 C50 C51 -1.0(13) . . . . ?
Zn3 N7 C50 C51 177.9(7) . . . . ?
C54 N7 C50 C49 -177.6(7) . . . . ?
Zn3 N7 C50 C49 1.2(9) . . . . ?
O18 C49 C50 C51 -174.1(10) . . . . ?
O17 C49 C50 C51 6.0(14) . . . . ?
O18 C49 C50 N7 2.4(13) . . . . ?
O17 C49 C50 N7 -177.5(8) . . . . ?
N7 C50 C51 C52 0.9(15) . . . . ?
C49 C50 C51 C52 177.2(9) . . . . ?
C50 C51 C52 C53 -1.1(14) . . . . ?
C51 C52 C53 C54 1.2(12) . . . . ?
C51 C52 C53 C55 179.4(8) . . . . ?
C50 N7 C54 C53 1.2(12) . . . . ?
Zn3 N7 C54 C53 -177.5(6) . . . . ?
C52 C53 C54 N7 -1.4(12) . . . . ?
C55 C53 C54 N7 -179.6(7) . . . . ?
C52 C53 C55 C56 135.4(9) . . . . ?
C54 C53 C55 C56 -46.5(11) . . . . ?
C52 C53 C55 C62 -46.9(11) . . . . ?
C54 C53 C55 C62 131.2(8) . . . . ?
C62 C55 C56 C58 -0.8(12) . . . . ?
C53 C55 C56 C58 176.8(7) . . . . ?
C62 C55 C56 C57 172.6(7) . . . . ?
C53 C55 C56 C57 -9.7(12) . . . . ?
C55 C56 C57 O20 139.0(9) . . . . ?
C58 C56 C57 O20 -47.4(11) . . . . ?
C55 C56 C57 O19 -45.1(11) . . . . ?
C58 C56 C57 O19 128.5(8) . . . . ?
C55 C56 C58 C59 0.5(12) . . . . ?
C57 C56 C58 C59 -173.4(7) . . . . ?
C56 C58 C59 C61 0.0(12) . . . . ?
C56 C58 C59 C60 -178.2(7) . . . . ?
C58 C59 C60 O21 -20.7(14) . . . . ?
C61 C59 C60 O21 161.2(10) . . . . ?
C58 C59 C60 O22 166.8(8) . . . . ?
C61 C59 C60 O22 -11.3(14) . . . . ?
C58 C59 C61 C62 -0.1(13) . . . . ?
C60 C59 C61 C62 177.9(8) . . . . ?
C59 C61 C62 C55 -0.2(13) . . . . ?
C56 C55 C62 C61 0.7(12) . . . . ?
C53 C55 C62 C61 -177.1(7) . . . . ?
C67 N8 C63 C64 2.6(16) . . . . ?
Zn3 N8 C63 C64 -177.2(8) . . . . ?
N8 C63 C64 C65 -1.8(17) . . . . ?
C63 C64 C65 C66 0.9(19) . . . . ?
C64 C65 C66 C67 -0.8(19) . . . . ?
C65 C66 C67 N8 1.4(15) . . . . ?
C65 C66 C67 C68 177.4(11) . . . . ?
C63 N8 C67 C66 -2.4(15) . . . . ?
Zn3 N8 C67 C66 177.4(7) . . . . ?
C63 N8 C67 C68 -178.8(9) . . . . ?
Zn3 N8 C67 C68 1.0(12) . . . . ?
C72 N9 C68 C69 5.2(16) . . . . ?
Zn3 N9 C68 C69 172.2(9) . . . . ?
C72 N9 C68 C67 -177.1(9) . . . . ?
Zn3 N9 C68 C67 -10.0(11) . . . . ?
C66 C67 C68 N9 -169.9(10) . . . . ?
N8 C67 C68 N9 6.2(14) . . . . ?
C66 C67 C68 C69 7.9(17) . . . . ?
N8 C67 C68 C69 -176.0(10) . . . . ?
N9 C68 C69 C70 -6.6(19) . . . . ?
C67 C68 C69 C70 175.8(11) . . . . ?
C68 C69 C70 C71 6.3(19) . . . . ?
C69 C70 C71 C72 -5(2) . . . . ?
C70 C71 C72 N9 4(2) . . . . ?
C68 N9 C72 C71 -3.9(17) . . . . ?
Zn3 N9 C72 C71 -169.6(9) . . . . ?
Zn4 O25 C73 O26 -177.7(7) . . . . ?
Zn4 O25 C73 C74 6.5(10) . . . . ?
C78 N10 C74 C75 -2.4(12) . . . . ?
Zn4 N10 C74 C75 177.5(6) . . . . ?
C78 N10 C74 C73 178.8(7) . . . . ?
Zn4 N10 C74 C73 -1.4(9) . . . . ?
O25 C73 C74 N10 -3.6(12) . . . . ?
O26 C73 C74 N10 -179.6(8) . . . . ?
O25 C73 C74 C75 177.6(8) . . . . ?
O26 C73 C74 C75 1.6(13) . . . . ?
N10 C74 C75 C76 3.3(13) . . . . ?
C73 C74 C75 C76 -178.0(7) . . . . ?
C74 C75 C76 C77 -1.2(12) . . . . ?
C75 C76 C77 C78 -1.5(12) . . . . ?
C75 C76 C77 C79 -179.7(7) . . . . ?
C74 N10 C78 C77 -0.5(12) . . . . ?
Zn4 N10 C78 C77 179.7(6) . . . . ?
C76 C77 C78 N10 2.5(12) . . . . ?
C79 C77 C78 N10 -179.4(7) . . . . ?
C78 C77 C79 C86 -133.5(8) . . . . ?
C76 C77 C79 C86 44.6(11) . . . . ?
C78 C77 C79 C80 43.7(11) . . . . ?
C76 C77 C79 C80 -138.1(8) . . . . ?
C86 C79 C80 C82 3.1(11) . . . . ?
C77 C79 C80 C82 -174.2(7) . . . . ?
C86 C79 C80 C81 -172.3(7) . . . . ?
C77 C79 C80 C81 10.4(12) . . . . ?
C79 C80 C81 O27 -143.0(8) . . . . ?
C82 C80 C81 O27 41.4(11) . . . . ?
C79 C80 C81 O28 39.6(11) . . . . ?
C82 C80 C81 O28 -136.0(7) . . . . ?
C79 C80 C82 C83 -4.7(11) . . . . ?
C81 C80 C82 C83 171.0(7) . . . . ?
C80 C82 C83 C85 3.4(12) . . . . ?
C80 C82 C83 C84 -177.6(7) . . . . ?
C85 C83 C84 O30 -11.9(13) . . . . ?
C82 C83 C84 O30 169.1(9) . . . . ?
C85 C83 C84 O29 171.0(8) . . . . ?
C82 C83 C84 O29 -8.0(12) . . . . ?
C82 C83 C85 C86 -0.3(12) . . . . ?
C84 C83 C85 C86 -179.3(7) . . . . ?
C80 C79 C86 C85 0.0(12) . . . . ?
C77 C79 C86 C85 177.3(7) . . . . ?
C83 C85 C86 C79 -1.4(12) . . . . ?
Zn5 O33 C87 O34 177.0(7) . . . . ?
Zn5 O33 C87 C88 -7.0(11) . . . . ?
C92 N13 C88 C89 2.6(13) . . . . ?
Zn5 N13 C88 C89 -175.6(7) . . . . ?
C92 N13 C88 C87 -177.5(7) . . . . ?
Zn5 N13 C88 C87 4.3(9) . . . . ?
O33 C87 C88 N13 2.0(12) . . . . ?
O34 C87 C88 N13 178.3(8) . . . . ?
O33 C87 C88 C89 -178.1(9) . . . . ?
O34 C87 C88 C89 -1.8(14) . . . . ?
N13 C88 C89 C90 -4.6(15) . . . . ?
C87 C88 C89 C90 175.5(8) . . . . ?
C88 C89 C90 C91 2.0(14) . . . . ?
C89 C90 C91 C92 2.1(13) . . . . ?
C89 C90 C91 C93 -179.9(8) . . . . ?
C88 N13 C92 C91 1.8(12) . . . . ?
Zn5 N13 C92 C91 179.7(6) . . . . ?
C90 C91 C92 N13 -4.1(13) . . . . ?
C93 C91 C92 N13 177.9(7) . . . . ?
C90 C91 C93 C100 -42.4(12) . . . . ?
C92 C91 C93 C100 135.5(9) . . . . ?
C90 C91 C93 C94 140.9(9) . . . . ?
C92 C91 C93 C94 -41.2(12) . . . . ?
C100 C93 C94 C96 -1.6(12) . . . . ?
C91 C93 C94 C96 175.3(7) . . . . ?
C100 C93 C94 C95 171.1(7) . . . . ?
C91 C93 C94 C95 -12.0(12) . . . . ?
C96 C94 C95 O35 -44.2(11) . . . . ?
C93 C94 C95 O35 142.5(9) . . . . ?
C96 C94 C95 O36 135.9(8) . . . . ?
C93 C94 C95 O36 -37.4(12) . . . . ?
C93 C94 C96 C97 2.3(12) . . . . ?
C95 C94 C96 C97 -170.9(7) . . . . ?
C94 C96 C97 C99 -0.5(12) . . . . ?
C94 C96 C97 C98 -179.1(7) . . . . ?
C99 C97 C98 O38 14.6(13) . . . . ?
C96 C97 C98 O38 -166.8(8) . . . . ?
C99 C97 C98 O37 -169.2(8) . . . . ?
C96 C97 C98 O37 9.3(13) . . . . ?
C96 C97 C99 C100 -2.1(13) . . . . ?
C98 C97 C99 C100 176.5(8) . . . . ?
C97 C99 C100 C93 2.9(14) . . . . ?
C94 C93 C100 C99 -1.1(13) . . . . ?
C91 C93 C100 C99 -178.1(8) . . . . ?
C105 N14 C101 C102 -1.5(13) . . . . ?
Zn5 N14 C101 C102 -172.4(7) . . . . ?
N14 C101 C102 C103 0.4(15) . . . . ?
C101 C102 C103 C104 -0.3(15) . . . . ?
C102 C103 C104 C105 1.5(15) . . . . ?
C103 C104 C105 N14 -2.7(15) . . . . ?
C103 C104 C105 C106 177.3(9) . . . . ?
C101 N14 C105 C104 2.6(12) . . . . ?
Zn5 N14 C105 C104 174.6(7) . . . . ?
C101 N14 C105 C106 -177.4(7) . . . . ?
Zn5 N14 C105 C106 -5.4(9) . . . . ?
C110 N15 C106 C107 3.2(14) . . . . ?
Zn5 N15 C106 C107 176.2(6) . . . . ?
C110 N15 C106 C105 -178.0(8) . . . . ?
Zn5 N15 C106 C105 -5.0(10) . . . . ?
C104 C105 C106 N15 -173.1(9) . . . . ?
N14 C105 C106 N15 6.9(11) . . . . ?
C104 C105 C106 C107 5.8(14) . . . . ?
N14 C105 C106 C107 -174.2(8) . . . . ?
N15 C106 C107 C108 -2.6(14) . . . . ?
C105 C106 C107 C108 178.5(9) . . . . ?
C106 C107 C108 C109 -0.2(16) . . . . ?
C107 C108 C109 C110 2.5(18) . . . . ?
C106 N15 C110 C109 -0.8(14) . . . . ?
Zn5 N15 C110 C109 -173.3(8) . . . . ?
C108 C109 C110 N15 -2.0(17) . . . . ?
C115 N11 C111 C112 1.2(14) . . . . ?
Zn4 N11 C111 C112 170.0(8) . . . . ?
N11 C111 C112 C113 1.2(17) . . . . ?
C111 C112 C113 C114 -3.0(18) . . . . ?
C112 C113 C114 C115 2.4(17) . . . . ?
C111 N11 C115 C114 -1.9(13) . . . . ?
Zn4 N11 C115 C114 -171.9(7) . . . . ?
C111 N11 C115 C116 175.6(8) . . . . ?
Zn4 N11 C115 C116 5.6(10) . . . . ?
C113 C114 C115 N11 0.2(15) . . . . ?
C113 C114 C115 C116 -177.2(9) . . . . ?
C120 N12 C116 C117 -1.1(13) . . . . ?
Zn4 N12 C116 C117 -175.1(6) . . . . ?
C120 N12 C116 C115 175.2(8) . . . . ?
Zn4 N12 C116 C115 1.2(10) . . . . ?
N11 C115 C116 N12 -4.6(12) . . . . ?
C114 C115 C116 N12 172.9(8) . . . . ?
N11 C115 C116 C117 171.3(9) . . . . ?
C114 C115 C116 C117 -11.2(14) . . . . ?
N12 C116 C117 C118 0.4(14) . . . . ?
C115 C116 C117 C118 -175.4(9) . . . . ?
C116 C117 C118 C119 1.1(16) . . . . ?
C117 C118 C119 C120 -2.0(17) . . . . ?
C116 N12 C120 C119 0.2(14) . . . . ?
Zn4 N12 C120 C119 173.8(7) . . . . ?
C118 C119 C120 N12 1.4(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C120 H120 O43 0.93 2.46 3.121(15) 127.8 1_545
C120 H120 O32 0.93 2.57 3.152(10) 121.3 .
C119 H119 O43 0.93 2.63 3.186(16) 119.1 1_545
C112 H112 O27 0.93 2.57 3.444(12) 156.2 2_755
C111 H111 O28 0.93 2.57 3.446(11) 157.0 .
C110 H110 O39 0.93 2.48 3.077(11) 122.0 .
C107 H107 O29 0.93 2.65 3.210(12) 119.3 1_565
C101 H101 O36 0.93 2.57 3.453(11) 158.9 .
C72 H72 O19 0.93 2.48 3.289(13) 145.7 .
C64 H64 O41 0.93 2.60 3.110(17) 115.1 2_666
C63 H63 O41 0.93 2.41 3.044(16) 125.2 2_666
C63 H63 O23 0.93 2.56 3.166(14) 123.5 .
C48 H48 O11 0.93 2.52 3.411(11) 159.6 .
C45 H45 O42 0.93 2.43 3.342(18) 166.2 1_655
C42 H42 O42 0.93 2.29 3.19(2) 164.2 1_655
C39 H39A O15 0.93 2.56 3.119(12) 118.7 .
C24 H24A O4 0.93 2.60 3.475(12) 156.1 .
C18 H18 O44 0.93 2.53 3.46(7) 172.2 2_766
C15 H15A O7 0.93 2.47 3.068(10) 122.4 .
O44 H28W O6 0.85 1.99 2.84(7) 173.2 1_655
O44 H28W O5 0.85 2.44 3.02(7) 125.4 1_655
O44 H27W O1 0.85 1.88 2.73(6) 174.6 .
O43 H26W O21 0.85 1.99 2.840(14) 179.7 2_566
O43 H25W O18 0.85 2.07 2.918(14) 179.4 2_666
O42 H24W O41 0.85 2.51 3.36(2) 179.1 .
O42 H23W O18 0.85 1.99 2.843(18) 177.8 2_666
O41 H22W O1 0.85 2.31 3.164(10) 179.5 2_666
O41 H21W O5 0.85 1.90 2.752(10) 179.0 2_566
O40 H20W O28 0.85 1.86 2.709(8) 179.8 2_765
O40 H19W O27 0.82 1.88 2.687(8) 170.0 1_565
O39 H18W O28 0.85 1.87 2.723(8) 179.5 2_765
O39 H17W O10 0.82 2.21 2.711(9) 119.6 2_765
O37 H7 O34 0.85 1.75 2.601(8) 178.8 1_455
O32 H16W O2 0.85 1.91 2.758(8) 179.8 .
O32 H15W O19 0.82 1.91 2.719(7) 167.9 2_656
O31 H14W O19 0.85 1.88 2.734(8) 179.8 2_656
O31 H13W O35 0.82 1.85 2.658(9) 170.8 1_545
O29 H5 O26 0.82 1.83 2.625(7) 162.6 1_655
O24 H12W O12 0.85 1.80 2.650(8) 179.7 2_666
O24 H11W O4 0.82 1.93 2.742(8) 173.4 .
O23 H9W O17 0.82 2.16 2.790(10) 133.4 2_656
O22 H2 O17 0.82 1.85 2.669(8) 178.4 1_455
O16 H8W O20 0.85 1.85 2.696(8) 179.7 2_666
O16 H7W O36 0.82 1.92 2.729(7) 166.6 .
O15 H5W O36 0.82 1.92 2.694(8) 156.7 .
O14 H1 O10 0.85 1.77 2.616(8) 179.1 1_455
O8 H4W O11 0.85 1.87 2.723(7) 179.9 .
O8 H3W O3 0.82 1.86 2.665(9) 166.2 2_666
O7 H2W O11 0.85 1.87 2.722(7) 179.6 .
O7 H1W O26 0.82 2.08 2.883(9) 164.8 .
O6 H6 O2 0.82 1.84 2.625(7) 161.2 1_455

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_371-5Zn
_database_code_depnum_ccdc_archive 'CCDC 1876113'
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H48 N8 O18 Zn3'
_chemical_formula_weight         1413.21

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                   11.4245(9)
_cell_length_b                   20.3095(13)
_cell_length_c                   27.882(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.757(7)
_cell_angle_gamma                90
_cell_volume                     6455.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10880
_cell_measurement_theta_min      3.478
_cell_measurement_theta_max      25.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   0.734
_exptl_transmission_factor_max   0.762
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.183
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10880
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.478
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5714
_reflns_number_gt                3591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0653P)²+0.9322P] 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         5714
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Zn1 Zn 0.5000 0.20644(4) 0.2500 0.0421(3) Uani 1 2 d S T P . .
Zn2 Zn 0.90459(5) -0.03395(3) -0.10084(2) 0.0411(2) Uani 1 1 d . . . . .
N1 N 0.7992(3) -0.05389(18) -0.04416(15) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.4197(3) 0.2850(2) 0.21282(16) 0.0440(11) Uani 1 1 d . . . . .
N3 N 0.8004(3) 0.00148(19) -0.15909(15) 0.0408(10) Uani 1 1 d . . . . .
N4 N 0.9169(4) 0.0718(2) -0.08934(17) 0.0472(11) Uani 1 1 d . . . . .
O1 O 0.4271(3) 0.14048(18) 0.17959(16) 0.0659(12) Uani 1 1 d . . . . .
O2 O 0.6073(3) 0.16036(17) 0.20745(13) 0.0500(10) Uani 1 1 d . . . . .
O3 O 0.9161(4) 0.0560(3) 0.05198(18) 0.1050(19) Uani 1 1 d . . . . .
O4 O 0.9323(3) 0.04162(19) 0.12769(19) 0.0707(13) Uani 1 1 d . . . . .
O5 O 0.8721(3) -0.13408(16) -0.11080(14) 0.0521(10) Uani 1 1 d . . . . .
O6 O 0.8143(4) -0.22300(17) -0.07210(16) 0.0725(13) Uani 1 1 d . . . . .
O7 O 0.8489(5) 0.1601(3) 0.2354(2) 0.135(2) Uani 1 1 d . . . . .
H1W H 0.7759 0.1600 0.2271 0.163 Uiso 1 1 d R U . . .
H2W H 0.9046 0.1633 0.2090 0.163 Uiso 1 1 d R U . . .
O8 O 0.0256(5) 0.2019(3) 0.1826(2) 0.118(2) Uani 1 1 d . . . . .
H3W H 0.0845 0.1887 0.2078 0.142 Uiso 1 1 d R U . . .
H4W H 0.0180 0.2287 0.1592 0.142 Uiso 1 1 d R U . . .
O9 O 0.4987(5) 0.2029(3) 0.8985(3) 0.164(3) Uani 1 1 d . . . . .
H5W H 0.4414 0.2256 0.9073 0.197 Uiso 1 1 d R U . . .
H6W H 0.5408 0.1815 0.9194 0.197 Uiso 1 1 d R U . . .
C1 C 0.5339(5) 0.1338(2) 0.1770(2) 0.0444(13) Uani 1 1 d . . . . .
C2 C 0.5790(4) 0.0930(2) 0.13760(18) 0.0387(12) Uani 1 1 d . . . . .
C3 C 0.6974(4) 0.0901(2) 0.1299(2) 0.0427(13) Uani 1 1 d . . . . .
H3 H 0.7500 0.1142 0.1498 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7396(4) 0.0522(2) 0.09352(18) 0.0372(12) Uani 1 1 d . . . . .
C5 C 0.8715(5) 0.0498(3) 0.0896(2) 0.0455(14) Uani 1 1 d . . . . .
C6 C 0.6612(4) 0.0142(2) 0.06430(18) 0.0389(12) Uani 1 1 d . . . . .
C7 C 0.5422(5) 0.0162(3) 0.0731(2) 0.0524(15) Uani 1 1 d . . . . .
H7 H 0.4893 -0.0098 0.0547 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5016(5) 0.0564(3) 0.1087(2) 0.0524(15) Uani 1 1 d . . . . .
H8 H 0.4217 0.0585 0.1131 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7003(4) -0.0325(2) 0.02748(19) 0.0396(12) Uani 1 1 d . . . . .
C10 C 0.7618(4) -0.0125(2) -0.01158(19) 0.0402(12) Uani 1 1 d . . . . .
H10 H 0.7774 0.0321 -0.0150 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7752(4) -0.1185(2) -0.03978(19) 0.0409(13) Uani 1 1 d . . . . .
C12 C 0.8240(4) -0.1633(3) -0.0765(2) 0.0439(13) Uani 1 1 d . . . . .
C13 C 0.7105(5) -0.1424(2) -0.0038(2) 0.0479(14) Uani 1 1 d . . . . .
H13 H 0.6922 -0.1870 -0.0023 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6730(4) -0.0990(3) 0.0301(2) 0.0469(14) Uani 1 1 d . . . . .
H14 H 0.6293 -0.1144 0.0548 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3423(5) 0.2839(3) 0.1756(2) 0.0598(16) Uani 1 1 d . . . . .
H15 H 0.3154 0.2434 0.1639 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2993(6) 0.3410(3) 0.1532(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.2456 0.3383 0.1267 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3357(6) 0.4006(3) 0.1700(3) 0.0706(19) Uani 1 1 d . . . . .
H17 H 0.3064 0.4389 0.1555 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4179(5) 0.4040(3) 0.2095(2) 0.0514(15) Uani 1 1 d . . . . .
C19 C 0.4580(4) 0.3433(2) 0.22971(19) 0.0418(13) Uani 1 1 d . . . . .
C20 C 0.4614(5) 0.4642(2) 0.2304(2) 0.0543(16) Uani 1 1 d . . . . .
H20 H 0.4365 0.5041 0.2169 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7451(5) -0.0334(3) -0.1935(2) 0.0520(15) Uani 1 1 d . . . . .
H21 H 0.7523 -0.0790 -0.1925 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6770(5) -0.0052(3) -0.2307(2) 0.0648(17) Uani 1 1 d . . . . .
H22 H 0.6395 -0.0316 -0.2543 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6653(5) 0.0615(4) -0.2326(3) 0.0721(19) Uani 1 1 d . . . . .
H23 H 0.6187 0.0808 -0.2573 0.087 Uiso 1 1 calc R U . . .
C24 C 0.7227(5) 0.1007(3) -0.1978(2) 0.0528(15) Uani 1 1 d . . . . .
C25 C 0.7895(4) 0.0684(3) -0.1609(2) 0.0432(13) Uani 1 1 d . . . . .
C26 C 0.7180(6) 0.1715(3) -0.1971(3) 0.0710(19) Uani 1 1 d . . . . .
H26 H 0.6735 0.1936 -0.2211 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7765(6) 0.2060(3) -0.1624(3) 0.0699(19) Uani 1 1 d . . . . .
H27 H 0.7706 0.2517 -0.1627 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8480(5) 0.1748(3) -0.1250(2) 0.0586(16) Uani 1 1 d . . . . .
C29 C 0.8536(5) 0.1054(2) -0.1239(2) 0.0462(14) Uani 1 1 d . . . . .
C30 C 0.9121(6) 0.2082(3) -0.0887(3) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.9112 0.2540 -0.0877 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9766(6) 0.1734(3) -0.0546(3) 0.078(2) Uani 1 1 d . . . . .
H31 H 1.0208 0.1954 -0.0304 0.093 Uiso 1 1 calc R U . . .
C32 C 0.9764(5) 0.1054(3) -0.0558(2) 0.0594(16) Uani 1 1 d . . . . .
H32 H 1.0200 0.0826 -0.0319 0.071 Uiso 1 1 calc R U . . .


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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.035 0.418 0.155 14 1 ' '
2 -0.036 0.418 0.345 14 1 ' '
3 0.035 0.582 0.655 14 1 ' '
4 -0.036 0.582 0.845 14 1 ' '
5 0.250 0.750 0.000 129 18 ' '
6 0.250 0.250 0.500 129 18 ' '
7 0.464 0.918 0.345 14 1 ' '
8 0.464 0.082 0.845 14 1 ' '
9 0.535 0.918 0.155 14 1 ' '
10 0.535 0.082 0.655 14 1 ' '
11 0.750 0.250 0.000 129 18 ' '
12 0.750 0.750 0.500 129 18 ' '
_platon_squeeze_details          
;
;
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 O2 1.994(3) 2_655 ?
Zn1 O2 1.994(3) . ?
Zn1 N2 2.083(4) 2_655 ?
Zn1 N2 2.083(4) . ?
Zn1 O1 2.475(4) 2_655 ?
Zn1 O1 2.475(4) . ?
Zn1 C1 2.564(5) 2_655 ?
Zn2 O4 2.060(4) 5_755 ?
Zn2 N3 2.078(4) . ?
Zn2 O5 2.083(3) . ?
Zn2 N1 2.088(4) . ?
Zn2 N4 2.175(4) . ?
Zn2 O3 2.426(5) 5_755 ?
Zn2 C5 2.577(5) 5_755 ?
N1 C10 1.329(6) . ?
N1 C11 1.349(6) . ?
N2 C15 1.319(7) . ?
N2 C19 1.337(6) . ?
N3 C21 1.319(6) . ?
N3 C25 1.365(6) . ?
N4 C32 1.311(7) . ?
N4 C29 1.352(7) . ?
O1 C1 1.235(6) . ?
O2 C1 1.273(6) . ?
O3 C5 1.203(7) . ?
O3 Zn2 2.426(5) 5_755 ?
O4 C5 1.240(7) . ?
O4 Zn2 2.060(4) 5_755 ?
O5 C12 1.279(6) . ?
O6 C12 1.225(6) . ?
O7 H1W 0.8502 . ?
O7 H2W 1.0053 . ?
O8 H3W 0.9772 . ?
O8 H4W 0.8500 . ?
O9 H5W 0.8499 . ?
O9 H6W 0.8500 . ?
C1 C2 1.494(7) . ?
C2 C8 1.375(7) . ?
C2 C3 1.384(6) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.403(7) . ?
C4 C5 1.519(7) . ?
C5 Zn2 2.577(5) 5_755 ?
C6 C7 1.398(6) . ?
C6 C9 1.487(7) . ?
C7 C8 1.389(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.390(6) . ?
C9 C10 1.395(7) . ?
C10 H10 0.9300 . ?
C11 C13 1.373(7) . ?
C11 C12 1.503(7) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.392(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(7) . ?
C18 C20 1.429(7) . ?
C19 C19 1.436(10) 2_655 ?
C20 C20 1.359(11) 2_655 ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(7) . ?
C24 C26 1.440(8) . ?
C25 C29 1.438(7) . ?
C26 C27 1.337(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.432(9) . ?
C27 H27 0.9300 . ?
C28 C30 1.386(9) . ?
C28 C29 1.412(7) . ?
C30 C31 1.363(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9300 . ?
C32 H32 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
O2 Zn1 O2 124.0(2) 2_655 . ?
O2 Zn1 N2 109.35(16) 2_655 2_655 ?
O2 Zn1 N2 112.81(15) . 2_655 ?
O2 Zn1 N2 112.81(15) 2_655 . ?
O2 Zn1 N2 109.35(16) . . ?
N2 Zn1 N2 80.0(2) 2_655 . ?
O2 Zn1 O1 57.49(13) 2_655 2_655 ?
O2 Zn1 O1 91.71(14) . 2_655 ?
N2 Zn1 O1 84.58(15) 2_655 2_655 ?
N2 Zn1 O1 157.47(15) . 2_655 ?
O2 Zn1 O1 91.71(14) 2_655 . ?
O2 Zn1 O1 57.48(13) . . ?
N2 Zn1 O1 157.47(15) 2_655 . ?
N2 Zn1 O1 84.58(15) . . ?
O1 Zn1 O1 114.5(2) 2_655 . ?
O2 Zn1 C1 29.18(15) 2_655 2_655 ?
O2 Zn1 C1 109.44(15) . 2_655 ?
N2 Zn1 C1 97.51(17) 2_655 2_655 ?
N2 Zn1 C1 138.73(16) . 2_655 ?
O1 Zn1 C1 28.30(14) 2_655 2_655 ?
O1 Zn1 C1 104.91(15) . 2_655 ?
O4 Zn2 N3 103.16(17) 5_755 . ?
O4 Zn2 O5 92.04(15) 5_755 . ?
N3 Zn2 O5 98.39(15) . . ?
O4 Zn2 N1 147.23(17) 5_755 . ?
N3 Zn2 N1 109.24(15) . . ?
O5 Zn2 N1 78.75(14) . . ?
O4 Zn2 N4 94.40(16) 5_755 . ?
N3 Zn2 N4 78.55(17) . . ?
O5 Zn2 N4 173.36(15) . . ?
N1 Zn2 N4 96.61(15) . . ?
O4 Zn2 O3 55.89(17) 5_755 5_755 ?
N3 Zn2 O3 157.20(16) . 5_755 ?
O5 Zn2 O3 91.81(17) . 5_755 ?
N1 Zn2 O3 92.68(16) . 5_755 ?
N4 Zn2 O3 93.15(18) . 5_755 ?
O4 Zn2 C5 28.33(17) 5_755 5_755 ?
N3 Zn2 C5 130.63(18) . 5_755 ?
O5 Zn2 C5 93.49(15) . 5_755 ?
N1 Zn2 C5 120.06(18) . 5_755 ?
N4 Zn2 C5 92.96(16) . 5_755 ?
O3 Zn2 C5 27.62(16) 5_755 5_755 ?
C10 N1 C11 118.5(4) . . ?
C10 N1 Zn2 128.5(3) . . ?
C11 N1 Zn2 112.9(3) . . ?
C15 N2 C19 118.6(5) . . ?
C15 N2 Zn1 129.0(4) . . ?
C19 N2 Zn1 112.3(3) . . ?
C21 N3 C25 117.9(5) . . ?
C21 N3 Zn2 127.2(4) . . ?
C25 N3 Zn2 114.9(3) . . ?
C32 N4 C29 118.3(5) . . ?
C32 N4 Zn2 130.2(4) . . ?
C29 N4 Zn2 111.5(4) . . ?
C1 O1 Zn1 79.8(3) . . ?
C1 O2 Zn1 101.0(3) . . ?
C5 O3 Zn2 83.2(4) . 5_755 ?
C5 O4 Zn2 99.7(4) . 5_755 ?
C12 O5 Zn2 115.7(3) . . ?
H1W O7 H2W 117.3 . . ?
H3W O8 H4W 139.3 . . ?
H5W O9 H6W 119.6 . . ?
O1 C1 O2 121.7(5) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 C2 118.8(5) . . ?
C8 C2 C3 119.0(5) . . ?
C8 C2 C1 119.4(5) . . ?
C3 C2 C1 121.7(5) . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C6 119.5(5) . . ?
C3 C4 C5 117.7(5) . . ?
C6 C4 C5 122.7(4) . . ?
O3 C5 O4 121.0(6) . . ?
O3 C5 C4 122.5(6) . . ?
O4 C5 C4 116.5(5) . . ?
O3 C5 Zn2 69.2(3) . 5_755 ?
O4 C5 Zn2 52.0(3) . 5_755 ?
C4 C5 Zn2 167.7(4) . 5_755 ?
C7 C6 C4 118.2(5) . . ?
C7 C6 C9 118.6(4) . . ?
C4 C6 C9 122.9(4) . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C2 C8 C7 120.3(5) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C14 C9 C10 116.8(5) . . ?
C14 C9 C6 120.4(5) . . ?
C10 C9 C6 122.8(4) . . ?
N1 C10 C9 123.4(5) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N1 C11 C13 122.2(5) . . ?
N1 C11 C12 116.1(4) . . ?
C13 C11 C12 121.7(4) . . ?
O6 C12 O5 125.4(5) . . ?
O6 C12 C11 119.4(5) . . ?
O5 C12 C11 115.2(4) . . ?
C11 C13 C14 118.7(5) . . ?
C11 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N2 C15 C16 122.6(6) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 116.8(5) . . ?
C17 C18 C20 124.1(5) . . ?
C19 C18 C20 119.1(5) . . ?
N2 C19 C18 122.7(5) . . ?
N2 C19 C19 117.6(3) . 2_655 ?
C18 C19 C19 119.7(3) . 2_655 ?
C20 C20 C18 121.2(3) 2_655 . ?
C20 C20 H20 119.4 2_655 . ?
C18 C20 H20 119.4 . . ?
N3 C21 C22 123.0(5) . . ?
N3 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 119.3(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 117.0(5) . . ?
C23 C24 C26 124.6(6) . . ?
C25 C24 C26 118.4(6) . . ?
N3 C25 C24 122.5(5) . . ?
N3 C25 C29 116.9(5) . . ?
C24 C25 C29 120.6(5) . . ?
C27 C26 C24 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C24 C26 H26 119.4 . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C30 C28 C29 117.0(6) . . ?
C30 C28 C27 124.3(6) . . ?
C29 C28 C27 118.7(6) . . ?
N4 C29 C28 122.7(6) . . ?
N4 C29 C25 118.2(5) . . ?
C28 C29 C25 119.2(5) . . ?
C31 C30 C28 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C28 C30 H30 120.3 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N4 C32 C31 122.6(6) . . ?
N4 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 0.2(5) . . . . ?
Zn1 O1 C1 C2 179.7(4) . . . . ?
Zn1 O2 C1 O1 -0.3(6) . . . . ?
Zn1 O2 C1 C2 -179.8(4) . . . . ?
O1 C1 C2 C8 -8.8(8) . . . . ?
O2 C1 C2 C8 170.7(5) . . . . ?
O1 C1 C2 C3 172.5(5) . . . . ?
O2 C1 C2 C3 -8.0(7) . . . . ?
C8 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C6 -1.9(7) . . . . ?
C2 C3 C4 C5 -177.2(5) . . . . ?
Zn2 O3 C5 O4 4.5(6) 5_755 . . . ?
Zn2 O3 C5 C4 -176.0(5) 5_755 . . . ?
Zn2 O4 C5 O3 -5.4(7) 5_755 . . . ?
Zn2 O4 C5 C4 175.1(3) 5_755 . . . ?
C3 C4 C5 O3 -134.2(6) . . . . ?
C6 C4 C5 O3 50.7(8) . . . . ?
C3 C4 C5 O4 45.3(7) . . . . ?
C6 C4 C5 O4 -129.8(5) . . . . ?
C3 C4 C5 Zn2 63.9(17) . . . 5_755 ?
C6 C4 C5 Zn2 -111.2(16) . . . 5_755 ?
C3 C4 C6 C7 0.3(7) . . . . ?
C5 C4 C6 C7 175.3(5) . . . . ?
C3 C4 C6 C9 -174.1(5) . . . . ?
C5 C4 C6 C9 0.9(8) . . . . ?
C4 C6 C7 C8 2.1(8) . . . . ?
C9 C6 C7 C8 176.7(5) . . . . ?
C3 C2 C8 C7 1.2(8) . . . . ?
C1 C2 C8 C7 -177.5(5) . . . . ?
C6 C7 C8 C2 -2.8(9) . . . . ?
C7 C6 C9 C14 -53.8(7) . . . . ?
C4 C6 C9 C14 120.5(6) . . . . ?
C7 C6 C9 C10 124.2(6) . . . . ?
C4 C6 C9 C10 -61.5(7) . . . . ?
C11 N1 C10 C9 1.0(7) . . . . ?
Zn2 N1 C10 C9 -173.9(4) . . . . ?
C14 C9 C10 N1 -3.3(7) . . . . ?
C6 C9 C10 N1 178.6(4) . . . . ?
C10 N1 C11 C13 2.1(7) . . . . ?
Zn2 N1 C11 C13 177.8(4) . . . . ?
C10 N1 C11 C12 -177.6(4) . . . . ?
Zn2 N1 C11 C12 -1.9(5) . . . . ?
Zn2 O5 C12 O6 -168.1(5) . . . . ?
Zn2 O5 C12 C11 12.7(6) . . . . ?
N1 C11 C12 O6 173.6(5) . . . . ?
C13 C11 C12 O6 -6.1(8) . . . . ?
N1 C11 C12 O5 -7.2(7) . . . . ?
C13 C11 C12 O5 173.1(5) . . . . ?
N1 C11 C13 C14 -2.7(8) . . . . ?
C12 C11 C13 C14 177.0(5) . . . . ?
C11 C13 C14 C9 0.2(8) . . . . ?
C10 C9 C14 C13 2.6(7) . . . . ?
C6 C9 C14 C13 -179.3(5) . . . . ?
C19 N2 C15 C16 0.2(9) . . . . ?
Zn1 N2 C15 C16 -177.5(5) . . . . ?
N2 C15 C16 C17 -1.0(10) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C16 C17 C18 C20 -179.4(6) . . . . ?
C15 N2 C19 C18 0.6(8) . . . . ?
Zn1 N2 C19 C18 178.6(4) . . . . ?
C15 N2 C19 C19 179.9(6) . . . 2_655 ?
Zn1 N2 C19 C19 -2.0(7) . . . 2_655 ?
C17 C18 C19 N2 -0.6(8) . . . . ?
C20 C18 C19 N2 178.7(5) . . . . ?
C17 C18 C19 C19 -179.9(6) . . . 2_655 ?
C20 C18 C19 C19 -0.6(9) . . . 2_655 ?
C17 C18 C20 C20 178.0(7) . . . 2_655 ?
C19 C18 C20 C20 -1.2(10) . . . 2_655 ?
C25 N3 C21 C22 -0.3(8) . . . . ?
Zn2 N3 C21 C22 179.6(4) . . . . ?
N3 C21 C22 C23 -0.1(9) . . . . ?
C21 C22 C23 C24 1.0(9) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
C22 C23 C24 C26 178.7(6) . . . . ?
C21 N3 C25 C24 -0.3(7) . . . . ?
Zn2 N3 C25 C24 179.9(4) . . . . ?
C21 N3 C25 C29 -178.1(5) . . . . ?
Zn2 N3 C25 C29 2.1(5) . . . . ?
C23 C24 C25 N3 1.1(8) . . . . ?
C26 C24 C25 N3 -179.0(5) . . . . ?
C23 C24 C25 C29 178.8(5) . . . . ?
C26 C24 C25 C29 -1.3(8) . . . . ?
C23 C24 C26 C27 -179.5(6) . . . . ?
C25 C24 C26 C27 0.6(9) . . . . ?
C24 C26 C27 C28 1.1(10) . . . . ?
C26 C27 C28 C30 178.8(6) . . . . ?
C26 C27 C28 C29 -2.0(9) . . . . ?
C32 N4 C29 C28 -0.8(7) . . . . ?
Zn2 N4 C29 C28 -179.4(4) . . . . ?
C32 N4 C29 C25 179.4(5) . . . . ?
Zn2 N4 C29 C25 0.8(6) . . . . ?
C30 C28 C29 N4 0.7(8) . . . . ?
C27 C28 C29 N4 -178.6(5) . . . . ?
C30 C28 C29 C25 -179.5(5) . . . . ?
C27 C28 C29 C25 1.2(8) . . . . ?
N3 C25 C29 N4 -1.9(7) . . . . ?
C24 C25 C29 N4 -179.8(5) . . . . ?
N3 C25 C29 C28 178.2(4) . . . . ?
C24 C25 C29 C28 0.4(7) . . . . ?
C29 C28 C30 C31 0.2(9) . . . . ?
C27 C28 C30 C31 179.4(6) . . . . ?
C28 C30 C31 C32 -0.9(10) . . . . ?
C29 N4 C32 C31 0.0(8) . . . . ?
Zn2 N4 C32 C31 178.3(4) . . . . ?
C30 C31 C32 N4 0.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655
O7 H1W O2 0.85 1.97 2.818(6) 179.4 .
O7 H2W O8 1.01 1.79 2.710(8) 150.7 1_655
O8 H3W O7 0.98 1.81 2.753(8) 161.4 2_655
O8 H4W O9 0.85 2.13 2.976(8) 178.9 7_556
O9 H5W O6 0.85 1.91 2.757(7) 179.1 3_456
C15 H15 O1 0.93 2.47 3.070(7) 122.1 .
C21 H21 O1 0.93 2.45 2.975(6) 116.0 5_655

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_371-15Zn
_database_code_depnum_ccdc_archive 'CCDC 1876114'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H42 N8 O16 Zn4'
_chemical_formula_weight         1368.47

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      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                   9.7780(5)
_cell_length_b                   10.2686(4)
_cell_length_c                   29.0787(16)
_cell_angle_alpha                91.638(4)
_cell_angle_beta                 96.974(4)
_cell_angle_gamma                107.470(4)
_cell_volume                     2757.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17706
_cell_measurement_theta_min      3.398
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   0.633
_exptl_transmission_factor_max   0.661
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.799
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17706
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9748
_reflns_number_gt                6644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0238P)²+2.3620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9748
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.10538(6) 1.14504(5) 0.43457(2) 0.02645(15) Uani 1 1 d . . . . .
Zn2 Zn -0.15803(6) 0.88765(5) 0.38068(2) 0.02474(14) Uani 1 1 d . . . . .
Zn3 Zn 0.36423(6) 0.84604(5) 0.06120(2) 0.02975(15) Uani 1 1 d . . . . .
Zn4 Zn 0.62830(6) 1.09855(5) 0.11585(2) 0.02858(15) Uani 1 1 d . . . . .
N1 N 0.2864(4) 0.2896(4) 0.59552(13) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.2348(4) 1.7184(4) -0.09929(13) 0.0254(9) Uani 1 1 d . . . . .
N3 N 0.5393(4) 1.1153(4) 0.17562(14) 0.0307(10) Uani 1 1 d . . . . .
N4 N 0.2292(4) 1.1528(4) 0.38124(14) 0.0297(9) Uani 1 1 d . . . . .
N5 N 0.2441(4) 0.8399(4) 0.11554(13) 0.0293(9) Uani 1 1 d . . . . .
N6 N -0.0774(4) 0.8619(4) 0.31991(13) 0.0273(9) Uani 1 1 d . . . . .
N7 N 0.8541(5) 0.2577(5) 0.3226(2) 0.0583(14) Uani 1 1 d . . . . .
N8 N 0.5883(8) 0.7125(6) 0.1830(3) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.0269(3) 0.8466(3) 0.42000(11) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.1653(3) 1.0100(3) 0.47236(11) 0.0346(8) Uani 1 1 d . . . . .
O3 O 0.1754(4) 0.3144(3) 0.47425(11) 0.0349(8) Uani 1 1 d . . . . .
O4 O 0.0936(4) 0.4022(3) 0.41307(12) 0.0484(10) Uani 1 1 d . . . . .
O5 O 0.3642(3) 0.1164(3) 0.65150(12) 0.0343(8) Uani 1 1 d . . . . .
O6 O 0.5951(4) 0.2409(4) 0.66016(15) 0.0584(12) Uani 1 1 d . . . . .
O7 O 0.3104(4) 0.9849(3) 0.02414(11) 0.0382(9) Uani 1 1 d . . . . .
O8 O 0.4525(3) 1.1492(3) 0.07566(12) 0.0341(8) Uani 1 1 d . . . . .
O9 O 0.4079(5) 1.6001(4) 0.07885(15) 0.0817(16) Uani 1 1 d . . . . .
O10 O 0.2906(4) 1.6758(3) 0.02307(12) 0.0383(9) Uani 1 1 d . . . . .
O11 O -0.0496(4) 1.7701(4) -0.17649(14) 0.0565(11) Uani 1 1 d . . . . .
O12 O 0.1746(4) 1.9058(4) -0.15279(13) 0.0444(10) Uani 1 1 d . . . . .
O13 O -0.0898(4) 1.0755(4) 0.40452(14) 0.0324(9) Uani 1 1 d . . . . .
O14 O 0.5627(3) 0.9139(3) 0.08929(13) 0.0394(9) Uani 1 1 d . . . . .
H2 H 0.5309 0.9819 0.0855 0.63(16) Uiso 1 1 d R . . . .
O15 O 0.2099(5) 0.4690(5) 0.23409(19) 0.1054(19) Uani 1 1 d . . . . .
H1W H 0.1628 0.3978 0.2167 0.126 Uiso 1 1 d R U . . .
H2W H 0.1949 0.4885 0.2613 0.126 Uiso 1 1 d R U . . .
O16 O 0.1548(5) 0.5316(4) 0.32495(16) 0.0864(15) Uani 1 1 d . . . . .
H3W H 0.2305 0.6005 0.3292 0.104 Uiso 1 1 d R U . . .
H4W H 0.1365 0.4937 0.3501 0.104 Uiso 1 1 d R U . . .
C1 C 0.1183(5) 0.8866(4) 0.45525(17) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.1808(4) 0.7849(4) 0.47895(15) 0.0206(10) Uani 1 1 d . . . . .
C3 C 0.1454(4) 0.6528(4) 0.45875(15) 0.0224(10) Uani 1 1 d . . . . .
H3 H 0.0880 0.6311 0.4300 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1932(4) 0.5515(4) 0.48028(15) 0.0192(10) Uani 1 1 d . . . . .
C5 C 0.1502(5) 0.4139(4) 0.45376(18) 0.0261(11) Uani 1 1 d . . . . .
C6 C 0.2829(5) 0.5868(4) 0.52335(16) 0.0234(10) Uani 1 1 d . . . . .
C7 C 0.3216(5) 0.7214(4) 0.54237(17) 0.0294(11) Uani 1 1 d . . . . .
H7 H 0.3826 0.7454 0.5705 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2724(5) 0.8199(4) 0.52082(17) 0.0297(11) Uani 1 1 d . . . . .
H8 H 0.3002 0.9089 0.5342 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3379(5) 0.4887(4) 0.55179(16) 0.0223(10) Uani 1 1 d . . . . .
C10 C 0.2433(5) 0.3749(4) 0.56752(16) 0.0247(10) Uani 1 1 d . . . . .
H10 H 0.1447 0.3568 0.5581 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4290(5) 0.3160(5) 0.61025(17) 0.0292(11) Uani 1 1 d . . . . .
C12 C 0.4684(5) 0.2170(5) 0.64330(18) 0.0325(12) Uani 1 1 d . . . . .
C13 C 0.5298(5) 0.4273(5) 0.59602(19) 0.0410(14) Uani 1 1 d . . . . .
H13 H 0.6278 0.4439 0.6062 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4845(5) 0.5148(5) 0.56640(18) 0.0382(13) Uani 1 1 d . . . . .
H14 H 0.5518 0.5899 0.5565 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3609(5) 1.1079(5) 0.04060(16) 0.0257(11) Uani 1 1 d . . . . .
C16 C 0.3031(5) 1.2119(4) 0.01617(16) 0.0243(10) Uani 1 1 d . . . . .
C17 C 0.3390(5) 1.3436(4) 0.03575(16) 0.0257(11) Uani 1 1 d . . . . .
H17 H 0.3955 1.3649 0.0647 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2949(5) 1.4454(4) 0.01431(16) 0.0245(10) Uani 1 1 d . . . . .
C19 C 0.3362(5) 1.5828(5) 0.04065(17) 0.0302(11) Uani 1 1 d . . . . .
C20 C 0.2099(5) 1.4135(4) -0.02989(16) 0.0245(10) Uani 1 1 d . . . . .
C21 C 0.1700(5) 1.2794(5) -0.04878(18) 0.0353(12) Uani 1 1 d . . . . .
H21 H 0.1112 1.2562 -0.0773 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2154(5) 1.1790(5) -0.02631(18) 0.0362(13) Uani 1 1 d . . . . .
H22 H 0.1871 1.0901 -0.0397 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1648(5) 1.5152(4) -0.05890(16) 0.0267(11) Uani 1 1 d . . . . .
C24 C 0.0219(5) 1.4947(5) -0.07663(19) 0.0409(14) Uani 1 1 d . . . . .
H24 H -0.0503 1.4201 -0.0686 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0128(5) 1.5862(5) -0.1064(2) 0.0442(14) Uani 1 1 d . . . . .
H25 H -0.1087 1.5739 -0.1185 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0955(5) 1.6955(5) -0.11794(17) 0.0308(12) Uani 1 1 d . . . . .
C27 C 0.0693(6) 1.7988(5) -0.15158(18) 0.0366(13) Uani 1 1 d . . . . .
C28 C 0.2676(5) 1.6284(4) -0.07132(16) 0.0253(11) Uani 1 1 d . . . . .
H28 H 0.3642 1.6426 -0.0596 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4681(6) 1.2051(5) 0.18237(18) 0.0416(14) Uani 1 1 d . . . . .
H29 H 0.4567 1.2619 0.1588 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4109(6) 1.2175(5) 0.22246(17) 0.0400(14) Uani 1 1 d . . . . .
H30 H 0.3623 1.2817 0.2256 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4251(5) 1.1349(5) 0.25824(16) 0.0276(11) Uani 1 1 d . . . . .
C32 C 0.4978(6) 1.0407(5) 0.25082(19) 0.0426(14) Uani 1 1 d . . . . .
H32 H 0.5092 0.9815 0.2736 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5526(6) 1.0349(5) 0.21001(19) 0.0438(15) Uani 1 1 d . . . . .
H33 H 0.6017 0.9715 0.2060 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3614(5) 1.1432(5) 0.30155(17) 0.0301(11) Uani 1 1 d . . . . .
C35 C 0.2514(6) 1.2025(6) 0.3025(2) 0.0520(17) Uani 1 1 d . . . . .
H35 H 0.2189 1.2395 0.2761 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1906(6) 1.2061(6) 0.3425(2) 0.0508(16) Uani 1 1 d . . . . .
H36 H 0.1186 1.2481 0.3425 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3342(5) 1.0951(5) 0.38002(18) 0.0359(12) Uani 1 1 d . . . . .
H37 H 0.3636 1.0576 0.4068 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4012(5) 1.0877(5) 0.34185(17) 0.0368(13) Uani 1 1 d . . . . .
H38 H 0.4733 1.0455 0.3430 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1703(6) 0.9273(5) 0.12192(18) 0.0403(13) Uani 1 1 d . . . . .
H39 H 0.1639 0.9877 0.0991 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1030(6) 0.9329(5) 0.16049(17) 0.0383(13) Uani 1 1 d . . . . .
H40 H 0.0530 0.9961 0.1633 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1098(5) 0.8449(4) 0.19484(16) 0.0266(11) Uani 1 1 d . . . . .
C42 C 0.1839(5) 0.7526(5) 0.18802(18) 0.0379(13) Uani 1 1 d . . . . .
H42 H 0.1900 0.6897 0.2100 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2496(5) 0.7538(5) 0.14814(17) 0.0358(13) Uani 1 1 d . . . . .
H43 H 0.2997 0.6912 0.1442 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0437(5) 0.8517(5) 0.23804(17) 0.0274(11) Uani 1 1 d . . . . .
C45 C -0.0664(5) 0.9085(5) 0.23993(16) 0.0349(12) Uani 1 1 d . . . . .
H45 H -0.1019 0.9448 0.2138 0.042 Uiso 1 1 calc R U . . .
C46 C -0.1238(6) 0.9111(5) 0.28104(18) 0.0379(13) Uani 1 1 d . . . . .
H46 H -0.1987 0.9492 0.2817 0.046 Uiso 1 1 calc R U . . .
C47 C 0.0293(6) 0.8073(5) 0.31780(17) 0.0432(15) Uani 1 1 d . . . . .
H47 H 0.0635 0.7720 0.3443 0.052 Uiso 1 1 calc R U . . .
C48 C 0.0912(6) 0.8007(6) 0.27806(18) 0.0452(15) Uani 1 1 d . . . . .
H48 H 0.1655 0.7614 0.2783 0.054 Uiso 1 1 calc R U . . .
C49 C 0.8003(7) 0.3482(7) 0.3405(2) 0.069(2) Uani 1 1 d . . . . .
H49 H 0.7963 0.3502 0.3723 0.083 Uiso 1 1 calc R U . . .
C50 C 0.7490(7) 0.4410(7) 0.3150(2) 0.0631(19) Uani 1 1 d . . . . .
H50 H 0.7108 0.5011 0.3297 0.076 Uiso 1 1 calc R U . . .
C51 C 0.7553(6) 0.4432(5) 0.2676(2) 0.0440(14) Uani 1 1 d . . . . .
C52 C 0.8153(6) 0.3512(6) 0.2490(2) 0.0519(16) Uani 1 1 d . . . . .
H52 H 0.8236 0.3487 0.2175 0.062 Uiso 1 1 calc R U . . .
C53 C 0.8624(7) 0.2640(6) 0.2768(2) 0.0609(18) Uani 1 1 d . . . . .
H53 H 0.9033 0.2044 0.2631 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6982(6) 0.5353(6) 0.2382(2) 0.0464(15) Uani 1 1 d . . . . .
C55 C 0.5995(7) 0.5950(6) 0.2530(2) 0.068(2) Uani 1 1 d . . . . .
H55 H 0.5701 0.5785 0.2821 0.082 Uiso 1 1 calc R U . . .
C56 C 0.5447(8) 0.6786(7) 0.2249(3) 0.080(2) Uani 1 1 d . . . . .
H56 H 0.4749 0.7132 0.2350 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6779(9) 0.6532(7) 0.1684(3) 0.084(2) Uani 1 1 d . . . . .
H57 H 0.7033 0.6696 0.1389 0.101 Uiso 1 1 calc R U . . .
C58 C 0.7378(8) 0.5663(6) 0.1947(2) 0.069(2) Uani 1 1 d . . . . .
H58 H 0.8037 0.5296 0.1830 0.083 Uiso 1 1 calc R U . . .
H1 H -0.112(6) 1.118(6) 0.390(2) 0.05(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O13 1.913(4) . ?
Zn1 O3 1.950(3) 1_565 ?
Zn1 O2 1.973(3) . ?
Zn1 N4 2.069(4) . ?
Zn2 O13 1.920(4) . ?
Zn2 N6 2.062(4) . ?
Zn2 N1 2.069(4) 2_566 ?
Zn2 O5 2.105(3) 2_566 ?
Zn2 O1 2.177(3) . ?
Zn3 O14 1.921(3) . ?
Zn3 O10 1.934(3) 1_545 ?
Zn3 O7 1.968(3) . ?
Zn3 N5 2.072(4) . ?
Zn4 O14 1.915(3) . ?
Zn4 N3 2.061(4) . ?
Zn4 N2 2.063(4) 2_685 ?
Zn4 O12 2.103(3) 2_685 ?
Zn4 O8 2.162(3) . ?
N1 C10 1.337(5) . ?
N1 C11 1.350(5) . ?
N1 Zn2 2.069(4) 2_566 ?
N2 C28 1.333(5) . ?
N2 C26 1.350(5) . ?
N2 Zn4 2.063(4) 2_685 ?
N3 C29 1.335(5) . ?
N3 C33 1.333(6) . ?
N4 C36 1.328(6) . ?
N4 C37 1.334(5) . ?
N5 C43 1.321(6) . ?
N5 C39 1.332(5) . ?
N6 C47 1.330(5) . ?
N6 C46 1.336(6) . ?
N7 C49 1.320(7) . ?
N7 C53 1.345(7) . ?
N8 C57 1.309(8) . ?
N8 C56 1.358(9) . ?
O1 C1 1.245(5) . ?
O2 C1 1.274(5) . ?
O3 C5 1.269(5) . ?
O3 Zn1 1.950(3) 1_545 ?
O4 C5 1.230(6) . ?
O5 C12 1.266(6) . ?
O5 Zn2 2.105(3) 2_566 ?
O6 C12 1.225(5) . ?
O7 C15 1.266(5) . ?
O8 C15 1.244(5) . ?
O9 C19 1.217(6) . ?
O10 C19 1.265(5) . ?
O10 Zn3 1.934(3) 1_565 ?
O11 C27 1.241(6) . ?
O12 C27 1.264(6) . ?
O12 Zn4 2.103(3) 2_685 ?
O13 H1 0.68(5) . ?
O14 H2 0.8500 . ?
O15 H1W 0.8500 . ?
O15 H2W 0.8500 . ?
O16 H3W 0.8500 . ?
O16 H4W 0.8501 . ?
C1 C2 1.504(6) . ?
C2 C8 1.390(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.409(6) . ?
C4 C5 1.507(6) . ?
C6 C7 1.397(6) . ?
C6 C9 1.500(6) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.384(6) . ?
C9 C14 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.378(6) . ?
C11 C12 1.519(6) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.507(6) . ?
C16 C17 1.378(6) . ?
C16 C22 1.386(7) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.415(6) . ?
C18 C19 1.504(6) . ?
C20 C21 1.390(6) . ?
C20 C23 1.494(6) . ?
C21 C22 1.389(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 C28 1.380(6) . ?
C24 C25 1.384(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.520(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(6) . ?
C31 C34 1.482(6) . ?
C32 C33 1.367(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C38 1.382(6) . ?
C34 C35 1.388(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.367(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.376(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(6) . ?
C41 C44 1.490(6) . ?
C42 C43 1.391(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.375(6) . ?
C44 C48 1.376(6) . ?
C45 C46 1.384(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.377(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.396(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.385(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.382(7) . ?
C51 C54 1.478(7) . ?
C52 C53 1.367(7) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.390(7) . ?
C54 C58 1.385(8) . ?
C55 C56 1.379(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.403(8) . ?
C57 H57 0.9300 . ?
C58 H58 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
O13 Zn1 O3 122.57(14) . 1_565 ?
O13 Zn1 O2 112.64(15) . . ?
O3 Zn1 O2 104.21(13) 1_565 . ?
O13 Zn1 N4 104.15(16) . . ?
O3 Zn1 N4 110.84(15) 1_565 . ?
O2 Zn1 N4 100.33(14) . . ?
O13 Zn2 N6 111.24(16) . . ?
O13 Zn2 N1 133.43(15) . 2_566 ?
N6 Zn2 N1 115.28(14) . 2_566 ?
O13 Zn2 O5 98.53(14) . 2_566 ?
N6 Zn2 O5 95.66(14) . 2_566 ?
N1 Zn2 O5 79.14(13) 2_566 2_566 ?
O13 Zn2 O1 91.05(14) . . ?
N6 Zn2 O1 89.66(13) . . ?
N1 Zn2 O1 87.36(12) 2_566 . ?
O5 Zn2 O1 166.50(12) 2_566 . ?
O14 Zn3 O10 121.78(13) . 1_545 ?
O14 Zn3 O7 110.66(14) . . ?
O10 Zn3 O7 106.17(14) 1_545 . ?
O14 Zn3 N5 105.08(15) . . ?
O10 Zn3 N5 109.97(15) 1_545 . ?
O7 Zn3 N5 101.34(14) . . ?
O14 Zn4 N3 111.09(15) . . ?
O14 Zn4 N2 135.61(15) . 2_685 ?
N3 Zn4 N2 113.30(15) . 2_685 ?
O14 Zn4 O12 98.17(14) . 2_685 ?
N3 Zn4 O12 92.98(15) . 2_685 ?
N2 Zn4 O12 79.50(14) 2_685 2_685 ?
O14 Zn4 O8 92.25(14) . . ?
N3 Zn4 O8 90.03(14) . . ?
N2 Zn4 O8 87.96(13) 2_685 . ?
O12 Zn4 O8 167.29(13) 2_685 . ?
C10 N1 C11 119.1(4) . . ?
C10 N1 Zn2 127.3(3) . 2_566 ?
C11 N1 Zn2 113.6(3) . 2_566 ?
C28 N2 C26 118.9(4) . . ?
C28 N2 Zn4 127.6(3) . 2_685 ?
C26 N2 Zn4 113.4(3) . 2_685 ?
C29 N3 C33 116.8(4) . . ?
C29 N3 Zn4 123.1(3) . . ?
C33 N3 Zn4 120.0(3) . . ?
C36 N4 C37 116.4(4) . . ?
C36 N4 Zn1 117.4(3) . . ?
C37 N4 Zn1 125.8(3) . . ?
C43 N5 C39 117.0(4) . . ?
C43 N5 Zn3 119.5(3) . . ?
C39 N5 Zn3 123.2(3) . . ?
C47 N6 C46 116.7(4) . . ?
C47 N6 Zn2 123.0(3) . . ?
C46 N6 Zn2 120.0(3) . . ?
C49 N7 C53 114.8(5) . . ?
C57 N8 C56 116.7(6) . . ?
C1 O1 Zn2 142.6(3) . . ?
C1 O2 Zn1 115.7(3) . . ?
C5 O3 Zn1 111.8(3) . 1_545 ?
C12 O5 Zn2 115.6(3) . 2_566 ?
C15 O7 Zn3 116.9(3) . . ?
C15 O8 Zn4 141.1(3) . . ?
C19 O10 Zn3 111.8(3) . 1_565 ?
C27 O12 Zn4 114.8(3) . 2_685 ?
Zn1 O13 Zn2 117.84(17) . . ?
Zn1 O13 H1 116(5) . . ?
Zn2 O13 H1 112(5) . . ?
Zn4 O14 Zn3 116.72(16) . . ?
Zn4 O14 H2 47.0 . . ?
Zn3 O14 H2 72.0 . . ?
H1W O15 H2W 126.4 . . ?
H3W O16 H4W 111.9 . . ?
O1 C1 O2 124.1(4) . . ?
O1 C1 C2 118.7(4) . . ?
O2 C1 C2 117.1(4) . . ?
C8 C2 C3 119.3(4) . . ?
C8 C2 C1 121.4(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C6 118.3(4) . . ?
C3 C4 C5 116.4(4) . . ?
C6 C4 C5 125.2(4) . . ?
O4 C5 O3 122.4(4) . . ?
O4 C5 C4 119.1(4) . . ?
O3 C5 C4 118.5(4) . . ?
C7 C6 C4 118.8(4) . . ?
C7 C6 C9 116.4(4) . . ?
C4 C6 C9 124.8(4) . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C2 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
C2 C8 H8 120.3 . . ?
C10 C9 C14 117.6(4) . . ?
C10 C9 C6 121.0(4) . . ?
C14 C9 C6 121.2(4) . . ?
N1 C10 C9 123.4(4) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N1 C11 C13 120.9(4) . . ?
N1 C11 C12 115.7(4) . . ?
C13 C11 C12 123.4(4) . . ?
O6 C12 O5 125.6(4) . . ?
O6 C12 C11 118.5(4) . . ?
O5 C12 C11 115.9(4) . . ?
C11 C13 C14 119.8(4) . . ?
C11 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.3(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O8 C15 O7 125.2(4) . . ?
O8 C15 C16 117.6(4) . . ?
O7 C15 C16 117.2(4) . . ?
C17 C16 C22 118.6(4) . . ?
C17 C16 C15 119.9(4) . . ?
C22 C16 C15 121.5(4) . . ?
C16 C17 C18 122.9(4) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C20 118.7(4) . . ?
C17 C18 C19 117.2(4) . . ?
C20 C18 C19 124.0(4) . . ?
O9 C19 O10 121.8(5) . . ?
O9 C19 C18 119.4(4) . . ?
O10 C19 C18 118.8(4) . . ?
C21 C20 C18 118.1(4) . . ?
C21 C20 C23 117.2(4) . . ?
C18 C20 C23 124.7(4) . . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C16 C22 C21 119.8(5) . . ?
C16 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 118.1(4) . . ?
C24 C23 C20 121.6(4) . . ?
C28 C23 C20 120.2(4) . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N2 C26 C25 121.2(4) . . ?
N2 C26 C27 115.3(4) . . ?
C25 C26 C27 123.5(4) . . ?
O11 C27 O12 125.6(5) . . ?
O11 C27 C26 118.3(5) . . ?
O12 C27 C26 116.1(4) . . ?
N2 C28 C23 122.9(4) . . ?
N2 C28 H28 118.5 . . ?
C23 C28 H28 118.5 . . ?
N3 C29 C30 123.0(5) . . ?
N3 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 116.4(4) . . ?
C30 C31 C34 121.7(4) . . ?
C32 C31 C34 121.8(4) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
N3 C33 C32 123.5(4) . . ?
N3 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C38 C34 C35 116.5(4) . . ?
C38 C34 C31 123.0(4) . . ?
C35 C34 C31 120.4(4) . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N4 C36 C35 123.6(5) . . ?
N4 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N4 C37 C38 124.0(5) . . ?
N4 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C37 C38 C34 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C34 C38 H38 120.1 . . ?
N5 C39 C40 123.4(5) . . ?
N5 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 116.9(4) . . ?
C40 C41 C44 121.5(4) . . ?
C42 C41 C44 121.6(4) . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N5 C43 C42 123.0(4) . . ?
N5 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C45 C44 C48 117.1(4) . . ?
C45 C44 C41 122.1(4) . . ?
C48 C44 C41 120.8(4) . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N6 C46 C45 123.6(4) . . ?
N6 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
N6 C47 C48 122.9(4) . . ?
N6 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C44 C48 C47 120.4(4) . . ?
C44 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N7 C49 C50 124.5(6) . . ?
N7 C49 H49 117.8 . . ?
C50 C49 H49 117.8 . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 115.9(5) . . ?
C52 C51 C54 121.5(5) . . ?
C50 C51 C54 122.6(5) . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N7 C53 C52 124.9(6) . . ?
N7 C53 H53 117.6 . . ?
C52 C53 H53 117.6 . . ?
C55 C54 C58 116.2(6) . . ?
C55 C54 C51 121.1(6) . . ?
C58 C54 C51 122.7(5) . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
N8 C56 C55 122.7(7) . . ?
N8 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
N8 C57 C58 124.0(7) . . ?
N8 C57 H57 118.0 . . ?
C58 C57 H57 118.0 . . ?
C54 C58 C57 119.6(6) . . ?
C54 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O1 C1 O2 -29.7(8) . . . . ?
Zn2 O1 C1 C2 151.7(3) . . . . ?
Zn1 O2 C1 O1 -8.4(6) . . . . ?
Zn1 O2 C1 C2 170.2(3) . . . . ?
O1 C1 C2 C8 -173.7(4) . . . . ?
O2 C1 C2 C8 7.6(6) . . . . ?
O1 C1 C2 C3 5.8(6) . . . . ?
O2 C1 C2 C3 -172.9(4) . . . . ?
C8 C2 C3 C4 3.2(7) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C2 C3 C4 C6 -1.5(6) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
Zn1 O3 C5 O4 -2.8(6) 1_545 . . . ?
Zn1 O3 C5 C4 178.0(3) 1_545 . . . ?
C3 C4 C5 O4 9.5(6) . . . . ?
C6 C4 C5 O4 -167.0(4) . . . . ?
C3 C4 C5 O3 -171.3(4) . . . . ?
C6 C4 C5 O3 12.2(7) . . . . ?
C3 C4 C6 C7 -0.8(6) . . . . ?
C5 C4 C6 C7 175.7(4) . . . . ?
C3 C4 C6 C9 177.2(4) . . . . ?
C5 C4 C6 C9 -6.3(7) . . . . ?
C4 C6 C7 C8 1.4(7) . . . . ?
C9 C6 C7 C8 -176.8(4) . . . . ?
C6 C7 C8 C2 0.3(7) . . . . ?
C3 C2 C8 C7 -2.5(7) . . . . ?
C1 C2 C8 C7 177.0(4) . . . . ?
C7 C6 C9 C10 118.7(5) . . . . ?
C4 C6 C9 C10 -59.4(6) . . . . ?
C7 C6 C9 C14 -56.0(6) . . . . ?
C4 C6 C9 C14 125.9(5) . . . . ?
C11 N1 C10 C9 1.4(7) . . . . ?
Zn2 N1 C10 C9 -177.3(3) 2_566 . . . ?
C14 C9 C10 N1 -0.5(7) . . . . ?
C6 C9 C10 N1 -175.3(4) . . . . ?
C10 N1 C11 C13 -1.4(7) . . . . ?
Zn2 N1 C11 C13 177.4(4) 2_566 . . . ?
C10 N1 C11 C12 177.9(4) . . . . ?
Zn2 N1 C11 C12 -3.3(5) 2_566 . . . ?
Zn2 O5 C12 O6 176.8(4) 2_566 . . . ?
Zn2 O5 C12 C11 -2.1(6) 2_566 . . . ?
N1 C11 C12 O6 -175.3(5) . . . . ?
C13 C11 C12 O6 4.0(8) . . . . ?
N1 C11 C12 O5 3.7(7) . . . . ?
C13 C11 C12 O5 -177.0(5) . . . . ?
N1 C11 C13 C14 0.6(8) . . . . ?
C12 C11 C13 C14 -178.7(5) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
C6 C9 C14 C13 174.5(5) . . . . ?
C11 C13 C14 C9 0.3(8) . . . . ?
Zn4 O8 C15 O7 26.5(8) . . . . ?
Zn4 O8 C15 C16 -154.6(3) . . . . ?
Zn3 O7 C15 O8 7.6(6) . . . . ?
Zn3 O7 C15 C16 -171.2(3) . . . . ?
O8 C15 C16 C17 -7.5(7) . . . . ?
O7 C15 C16 C17 171.4(4) . . . . ?
O8 C15 C16 C22 171.5(4) . . . . ?
O7 C15 C16 C22 -9.5(7) . . . . ?
C22 C16 C17 C18 -1.9(7) . . . . ?
C15 C16 C17 C18 177.2(4) . . . . ?
C16 C17 C18 C20 -0.5(7) . . . . ?
C16 C17 C18 C19 177.2(4) . . . . ?
Zn3 O10 C19 O9 5.5(7) 1_565 . . . ?
Zn3 O10 C19 C18 -177.2(3) 1_565 . . . ?
C17 C18 C19 O9 1.2(7) . . . . ?
C20 C18 C19 O9 178.8(5) . . . . ?
C17 C18 C19 O10 -176.1(4) . . . . ?
C20 C18 C19 O10 1.5(7) . . . . ?
C17 C18 C20 C21 2.6(6) . . . . ?
C19 C18 C20 C21 -175.0(4) . . . . ?
C17 C18 C20 C23 -174.7(4) . . . . ?
C19 C18 C20 C23 7.7(7) . . . . ?
C18 C20 C21 C22 -2.4(7) . . . . ?
C23 C20 C21 C22 175.1(4) . . . . ?
C17 C16 C22 C21 2.1(7) . . . . ?
C15 C16 C22 C21 -176.9(4) . . . . ?
C20 C21 C22 C16 0.0(8) . . . . ?
C21 C20 C23 C24 55.0(6) . . . . ?
C18 C20 C23 C24 -127.8(5) . . . . ?
C21 C20 C23 C28 -120.5(5) . . . . ?
C18 C20 C23 C28 56.7(7) . . . . ?
C28 C23 C24 C25 0.9(8) . . . . ?
C20 C23 C24 C25 -174.7(5) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C28 N2 C26 C25 3.9(7) . . . . ?
Zn4 N2 C26 C25 -172.7(4) 2_685 . . . ?
C28 N2 C26 C27 -176.6(4) . . . . ?
Zn4 N2 C26 C27 6.8(5) 2_685 . . . ?
C24 C25 C26 N2 -2.7(8) . . . . ?
C24 C25 C26 C27 177.8(5) . . . . ?
Zn4 O12 C27 O11 -167.8(4) 2_685 . . . ?
Zn4 O12 C27 C26 9.4(6) 2_685 . . . ?
N2 C26 C27 O11 166.4(4) . . . . ?
C25 C26 C27 O11 -14.1(8) . . . . ?
N2 C26 C27 O12 -11.0(7) . . . . ?
C25 C26 C27 O12 168.4(5) . . . . ?
C26 N2 C28 C23 -2.7(7) . . . . ?
Zn4 N2 C28 C23 173.4(3) 2_685 . . . ?
C24 C23 C28 N2 0.4(7) . . . . ?
C20 C23 C28 N2 176.0(4) . . . . ?
C33 N3 C29 C30 0.5(8) . . . . ?
Zn4 N3 C29 C30 -179.0(4) . . . . ?
N3 C29 C30 C31 -0.1(9) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C29 C30 C31 C34 -178.4(5) . . . . ?
C30 C31 C32 C33 1.0(8) . . . . ?
C34 C31 C32 C33 178.8(5) . . . . ?
C29 N3 C33 C32 -0.1(8) . . . . ?
Zn4 N3 C33 C32 179.4(4) . . . . ?
C31 C32 C33 N3 -0.7(9) . . . . ?
C30 C31 C34 C38 -164.1(5) . . . . ?
C32 C31 C34 C38 18.2(8) . . . . ?
C30 C31 C34 C35 19.3(8) . . . . ?
C32 C31 C34 C35 -158.4(5) . . . . ?
C38 C34 C35 C36 1.4(9) . . . . ?
C31 C34 C35 C36 178.2(5) . . . . ?
C37 N4 C36 C35 0.9(9) . . . . ?
Zn1 N4 C36 C35 -171.7(5) . . . . ?
C34 C35 C36 N4 -1.4(10) . . . . ?
C36 N4 C37 C38 -0.4(8) . . . . ?
Zn1 N4 C37 C38 171.4(4) . . . . ?
N4 C37 C38 C34 0.5(8) . . . . ?
C35 C34 C38 C37 -1.0(8) . . . . ?
C31 C34 C38 C37 -177.7(5) . . . . ?
C43 N5 C39 C40 1.0(8) . . . . ?
Zn3 N5 C39 C40 -172.9(4) . . . . ?
N5 C39 C40 C41 -0.2(9) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C39 C40 C41 C44 177.4(5) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C44 C41 C42 C43 -177.1(5) . . . . ?
C39 N5 C43 C42 -0.7(8) . . . . ?
Zn3 N5 C43 C42 173.5(4) . . . . ?
C41 C42 C43 N5 -0.5(8) . . . . ?
C40 C41 C44 C45 23.0(7) . . . . ?
C42 C41 C44 C45 -158.8(5) . . . . ?
C40 C41 C44 C48 -157.1(5) . . . . ?
C42 C41 C44 C48 21.1(7) . . . . ?
C48 C44 C45 C46 -0.3(8) . . . . ?
C41 C44 C45 C46 179.7(5) . . . . ?
C47 N6 C46 C45 -0.4(8) . . . . ?
Zn2 N6 C46 C45 174.3(4) . . . . ?
C44 C45 C46 N6 0.5(8) . . . . ?
C46 N6 C47 C48 0.1(8) . . . . ?
Zn2 N6 C47 C48 -174.4(4) . . . . ?
C45 C44 C48 C47 0.0(8) . . . . ?
C41 C44 C48 C47 -179.9(5) . . . . ?
N6 C47 C48 C44 0.0(9) . . . . ?
C53 N7 C49 C50 2.7(10) . . . . ?
N7 C49 C50 C51 -1.2(11) . . . . ?
C49 C50 C51 C52 -0.7(10) . . . . ?
C49 C50 C51 C54 177.8(6) . . . . ?
C50 C51 C52 C53 0.8(9) . . . . ?
C54 C51 C52 C53 -177.6(6) . . . . ?
C49 N7 C53 C52 -2.5(10) . . . . ?
C51 C52 C53 N7 0.8(10) . . . . ?
C52 C51 C54 C55 159.5(6) . . . . ?
C50 C51 C54 C55 -18.9(9) . . . . ?
C52 C51 C54 C58 -19.9(9) . . . . ?
C50 C51 C54 C58 161.8(6) . . . . ?
C58 C54 C55 C56 0.7(10) . . . . ?
C51 C54 C55 C56 -178.7(6) . . . . ?
C57 N8 C56 C55 5.3(12) . . . . ?
C54 C55 C56 N8 -3.4(11) . . . . ?
C56 N8 C57 C58 -4.8(12) . . . . ?
C55 C54 C58 C57 -0.2(10) . . . . ?
C51 C54 C58 C57 179.2(6) . . . . ?
N8 C57 C58 C54 2.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H1 N7 0.68(5) 2.50(5) 3.167(6) 165(6) 1_465
C47 H47 O1 0.93 2.41 2.992(6) 120.4 .
C46 H46 O5 0.93 2.65 3.195(6) 117.9 2_566
C45 H45 O12 0.93 2.55 3.466(5) 167.4 2_585
C43 H43 O9 0.93 2.57 3.315(6) 137.8 1_545
C42 H42 O15 0.93 2.45 3.305(6) 153.3 .
C40 H40 O11 0.93 2.43 3.275(6) 150.9 2_585
C38 H38 O5 0.93 2.62 3.535(5) 168.8 2_666
C36 H36 O4 0.93 2.63 3.247(6) 124.0 1_565
C36 H36 N7 0.93 2.61 3.471(7) 153.6 1_465
C33 H33 N8 0.93 2.68 3.509(8) 148.1 .
C29 H29 O8 0.93 2.64 3.116(6) 112.4 .
C28 H28 O8 0.93 2.44 3.011(5) 119.6 2_685
C10 H10 O1 0.93 2.41 2.993(5) 120.6 2_566
O16 H4W O4 0.85 2.11 2.963(6) 179.1 .
O16 H3W O6 0.85 1.96 2.807(6) 179.3 2_666
O15 H2W O16 0.85 2.00 2.853(7) 178.6 .
O15 H1W O11 0.85 2.00 2.847(7) 179.1 2_575

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.084

