# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1863924'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-11-06 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            'C20 H17 N4 O5 Zn'
_chemical_formula_weight         458.74

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                   8.408(5)
_cell_length_b                   20.812(5)
_cell_length_c                   12.279(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.875(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2128.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6910
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.44

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21738
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3674
_reflns_number_gt                3230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+7.4399P] 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         3674
_refine_ls_number_parameters     266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.070
_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 0.10988(6) 0.86754(2) 0.86432(4) 0.03202(19) Uani 1 1 d . U . . .
O2 O 0.2109(5) 0.83911(19) 0.6785(3) 0.0530(9) Uani 1 1 d . . . . .
O1 O 0.2394(5) 0.92564(17) 0.7820(3) 0.0521(9) Uani 1 1 d . . . . .
N21 N 0.5871(5) 0.56179(16) 0.6784(3) 0.0341(8) Uani 1 1 d . . . . .
N11 N 0.3659(5) 0.69792(17) 0.9412(3) 0.0373(9) Uani 1 1 d . . . . .
N12 N 0.2444(5) 0.79144(17) 0.9254(3) 0.0386(9) Uani 1 1 d . . . . .
C10 C 0.4760(6) 0.62981(19) 0.8098(3) 0.0359(10) Uani 1 1 d . . . . .
H10 H 0.4714 0.6640 0.7606 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5434(6) 0.51929(19) 0.8560(3) 0.0323(9) Uani 1 1 d . . . . .
H8 H 0.5820 0.4797 0.8360 0.039 Uiso 1 1 calc R U . . .
N22 N 0.6132(5) 0.57987(17) 0.5052(3) 0.0364(8) Uani 1 1 d . . . . .
C7 C 0.4949(5) 0.52730(18) 0.9598(3) 0.0302(9) Uani 1 1 d . . . . .
C9 C 0.5340(6) 0.5699(2) 0.7838(3) 0.0336(9) Uani 1 1 d . . . . .
O3 O -0.1094(5) 0.8711(2) 0.7717(3) 0.0610(10) Uani 1 1 d . U . . .
C201 C 0.5340(6) 0.5952(2) 0.5874(3) 0.0380(10) Uani 1 1 d . . . . .
H201 H 0.4517 0.6254 0.5826 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4254(6) 0.63647(19) 0.9120(4) 0.0342(10) Uani 1 1 d . . . . .
C12 C 0.4345(6) 0.5868(2) 0.9862(3) 0.0326(9) Uani 1 1 d . . . . .
H12 H 0.4003 0.5929 1.0544 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2599(6) 0.8939(3) 0.6959(4) 0.0461(12) Uani 1 1 d . . . . .
C202 C 0.7214(7) 0.5337(2) 0.5469(4) 0.0495(13) Uani 1 1 d . . . . .
H202 H 0.7944 0.5136 0.5078 0.059 Uiso 1 1 calc R U . . .
C203 C 0.7062(7) 0.5219(2) 0.6524(4) 0.0509(13) Uani 1 1 d . . . . .
H203 H 0.7648 0.4925 0.6987 0.061 Uiso 1 1 calc R U . . .
O5 O 0.3158(10) 0.7241(3) 0.6066(4) 0.132(3) Uani 1 1 d . . . . .
H5B H 0.2988 0.7631 0.6166 0.159 Uiso 1 1 d R U . . .
H5A H 0.3172 0.7179 0.5406 0.159 Uiso 1 1 d R U . . .
C101 C 0.2792(6) 0.7391(2) 0.8730(3) 0.0369(10) Uani 1 1 d . . . . .
H101 H 0.2478 0.7317 0.7984 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4004(7) 0.9867(3) 0.6264(5) 0.0571(15) Uani 1 1 d . . . . .
H16 H 0.3799 1.0093 0.6883 0.069 Uiso 1 1 calc R U . . .
C103 C 0.3895(9) 0.7259(3) 1.0434(4) 0.0638(18) Uani 1 1 d . . . . .
H103 H 0.4463 0.7090 1.1073 0.077 Uiso 1 1 calc R U . . .
C102 C 0.3136(9) 0.7827(3) 1.0320(4) 0.0657(19) Uani 1 1 d . . . . .
H102 H 0.3086 0.8120 1.0886 0.079 Uiso 1 1 calc R U . . .
O4 O -0.1270(5) 0.8073(2) 0.9016(4) 0.071 Uani 1 1 d . . . . .
C17 C 0.4869(7) 1.0186(3) 0.5448(4) 0.0518(13) Uani 1 1 d . . . . .
C18 C 0.5370(9) 1.0819(3) 0.5595(5) 0.0664(17) Uani 1 1 d . . . . .
H18 H 0.5159 1.1053 0.6204 0.080 Uiso 1 1 calc R U . . .
C20 C -0.1942(7) 0.8352(3) 0.8176(5) 0.0566(14) Uani 1 1 d . . . . .
C15 C 0.3513(7) 0.9262(3) 0.6130(5) 0.0533(14) Uani 1 1 d . . . . .
C21 C -0.3634(10) 0.8222(5) 0.7791(8) 0.111(3) Uani 1 1 d . . . . .
H21A H -0.4287 0.8543 0.8074 0.166 Uiso 1 1 calc R U . . .
H21B H -0.3914 0.7806 0.8043 0.166 Uiso 1 1 calc R U . . .
H21C H -0.3812 0.8232 0.7002 0.166 Uiso 1 1 calc R U . . .
C19 C 0.6179(8) 1.1086(3) 0.4823(5) 0.0622(16) Uani 1 1 d . . . . .
H19 H 0.6542 1.1508 0.4917 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.993(3) . ?
Zn1 N12 2.029(4) . ?
Zn1 O3 2.031(4) . ?
Zn1 N22 2.044(4) 4_576 ?
Zn1 O4 2.449(5) . ?
O2 C14 1.220(7) . ?
O1 C14 1.279(6) . ?
N21 C201 1.340(6) . ?
N21 C203 1.371(6) . ?
N21 C9 1.436(5) . ?
N11 C101 1.342(6) . ?
N11 C103 1.373(6) . ?
N11 C11 1.437(5) . ?
N12 C101 1.318(6) . ?
N12 C102 1.370(6) . ?
C10 C11 1.386(6) . ?
C10 C9 1.391(6) . ?
C10 H10 0.9300 . ?
C8 C9 1.372(6) . ?
C8 C7 1.401(6) . ?
C8 H8 0.9300 . ?
N22 C201 1.322(5) . ?
N22 C202 1.372(6) . ?
N22 Zn1 2.044(4) 4_675 ?
C7 C12 1.394(6) . ?
C7 C7 1.500(7) 3_667 ?
O3 C20 1.223(7) . ?
C201 H201 0.9300 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9300 . ?
C14 C15 1.514(7) . ?
C202 C203 1.341(7) . ?
C202 H202 0.9300 . ?
C203 H203 0.9300 . ?
O5 H5B 0.8375 . ?
O5 H5A 0.8214 . ?
C101 H101 0.9300 . ?
C16 C15 1.327(9) . ?
C16 C17 1.474(8) . ?
C16 H16 0.9300 . ?
C103 C102 1.341(7) . ?
C103 H103 0.9300 . ?
C102 H102 0.9300 . ?
O4 C20 1.249(7) . ?
C17 C17 1.388(10) 3_676 ?
C17 C18 1.387(9) . ?
C18 C19 1.360(8) . ?
C18 H18 0.9300 . ?
C20 C21 1.462(10) . ?
C15 C19 1.430(8) 3_676 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 C15 1.430(8) 3_676 ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N12 110.20(17) . . ?
O1 Zn1 O3 102.19(17) . . ?
N12 Zn1 O3 130.77(17) . . ?
O1 Zn1 N22 99.16(16) . 4_576 ?
N12 Zn1 N22 99.37(15) . 4_576 ?
O3 Zn1 N22 111.12(17) . 4_576 ?
O1 Zn1 O4 156.98(16) . . ?
N12 Zn1 O4 87.58(16) . . ?
O3 Zn1 O4 54.85(16) . . ?
N22 Zn1 O4 91.90(15) 4_576 . ?
C14 O1 Zn1 104.5(3) . . ?
C201 N21 C203 106.9(4) . . ?
C201 N21 C9 125.5(4) . . ?
C203 N21 C9 127.5(4) . . ?
C101 N11 C103 107.4(4) . . ?
C101 N11 C11 126.2(4) . . ?
C103 N11 C11 126.4(4) . . ?
C101 N12 C102 105.2(4) . . ?
C101 N12 Zn1 127.9(3) . . ?
C102 N12 Zn1 126.8(3) . . ?
C11 C10 C9 117.2(4) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C201 N22 C202 105.2(4) . . ?
C201 N22 Zn1 124.5(3) . 4_675 ?
C202 N22 Zn1 128.5(3) . 4_675 ?
C12 C7 C8 118.6(4) . . ?
C12 C7 C7 120.6(4) . 3_667 ?
C8 C7 C7 120.8(5) . 3_667 ?
C8 C9 C10 122.1(4) . . ?
C8 C9 N21 119.6(4) . . ?
C10 C9 N21 118.3(4) . . ?
C20 O3 Zn1 105.1(4) . . ?
N22 C201 N21 111.5(4) . . ?
N22 C201 H201 124.3 . . ?
N21 C201 H201 124.3 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 N11 119.6(4) . . ?
C10 C11 N11 118.4(4) . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
O2 C14 O1 123.1(4) . . ?
O2 C14 C15 119.3(5) . . ?
O1 C14 C15 117.6(5) . . ?
C203 C202 N22 110.0(4) . . ?
C203 C202 H202 125.0 . . ?
N22 C202 H202 125.0 . . ?
C202 C203 N21 106.5(4) . . ?
C202 C203 H203 126.8 . . ?
N21 C203 H203 126.8 . . ?
H5B O5 H5A 108.8 . . ?
N12 C101 N11 111.1(4) . . ?
N12 C101 H101 124.4 . . ?
N11 C101 H101 124.4 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C102 C103 N11 105.7(5) . . ?
C102 C103 H103 127.2 . . ?
N11 C103 H103 127.2 . . ?
C103 C102 N12 110.6(5) . . ?
C103 C102 H102 124.7 . . ?
N12 C102 H102 124.7 . . ?
C20 O4 Zn1 84.0(4) . . ?
C17 C17 C18 123.6(7) 3_676 . ?
C17 C17 C16 115.8(7) 3_676 . ?
C18 C17 C16 120.6(5) . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O3 C20 O4 116.0(6) . . ?
O3 C20 C21 124.5(6) . . ?
O4 C20 C21 119.5(6) . . ?
C16 C15 C19 119.6(5) . 3_676 ?
C16 C15 C14 121.1(5) . . ?
C19 C15 C14 119.3(5) 3_676 . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 C15 121.8(6) . 3_676 ?
C18 C19 H19 119.1 . . ?
C15 C19 H19 119.1 3_676 . ?

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
C9 C8 C7 C12 1.4(7) . . . . ?
C9 C8 C7 C7 -179.7(5) . . . 3_667 ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 N21 178.7(4) . . . . ?
C11 C10 C9 C8 -0.8(7) . . . . ?
C11 C10 C9 N21 180.0(4) . . . . ?
C201 N21 C9 C8 153.5(5) . . . . ?
C203 N21 C9 C8 -30.5(7) . . . . ?
C201 N21 C9 C10 -27.3(7) . . . . ?
C203 N21 C9 C10 148.7(5) . . . . ?
C202 N22 C201 N21 0.6(6) . . . . ?
Zn1 N22 C201 N21 -165.0(3) 4_675 . . . ?
C203 N21 C201 N22 -0.9(6) . . . . ?
C9 N21 C201 N22 175.7(4) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C11 N11 179.6(4) . . . . ?
C101 N11 C11 C12 -145.7(5) . . . . ?
C103 N11 C11 C12 35.6(8) . . . . ?
C101 N11 C11 C10 35.9(7) . . . . ?
C103 N11 C11 C10 -142.8(6) . . . . ?
C10 C11 C12 C7 -0.4(7) . . . . ?
N11 C11 C12 C7 -178.7(4) . . . . ?
C8 C7 C12 C11 -0.9(7) . . . . ?
C7 C7 C12 C11 -179.9(5) 3_667 . . . ?
Zn1 O1 C14 O2 -2.6(6) . . . . ?
Zn1 O1 C14 C15 178.1(4) . . . . ?
C201 N22 C202 C203 0.0(6) . . . . ?
Zn1 N22 C202 C203 164.9(4) 4_675 . . . ?
N22 C202 C203 N21 -0.6(7) . . . . ?
C201 N21 C203 C202 0.9(6) . . . . ?
C9 N21 C203 C202 -175.7(5) . . . . ?
C102 N12 C101 N11 0.3(6) . . . . ?
Zn1 N12 C101 N11 -177.5(3) . . . . ?
C103 N11 C101 N12 -0.7(6) . . . . ?
C11 N11 C101 N12 -179.6(4) . . . . ?
C101 N11 C103 C102 0.8(7) . . . . ?
C11 N11 C103 C102 179.7(5) . . . . ?
N11 C103 C102 N12 -0.6(8) . . . . ?
C101 N12 C102 C103 0.2(8) . . . . ?
Zn1 N12 C102 C103 178.0(5) . . . . ?
C15 C16 C17 C17 -0.2(10) . . . 3_676 ?
C15 C16 C17 C18 179.7(6) . . . . ?
C17 C17 C18 C19 -0.8(12) 3_676 . . . ?
C16 C17 C18 C19 179.3(6) . . . . ?
Zn1 O3 C20 O4 -1.1(6) . . . . ?
Zn1 O3 C20 C21 -179.5(7) . . . . ?
Zn1 O4 C20 O3 0.9(5) . . . . ?
Zn1 O4 C20 C21 179.3(7) . . . . ?
C17 C16 C15 C19 -0.2(9) . . . 3_676 ?
C17 C16 C15 C14 -178.9(5) . . . . ?
O2 C14 C15 C16 177.0(5) . . . . ?
O1 C14 C15 C16 -3.7(8) . . . . ?
O2 C14 C15 C19 -1.7(8) . . . 3_676 ?
O1 C14 C15 C19 177.6(5) . . . 3_676 ?
C17 C18 C19 C15 1.2(10) . . . 3_676 ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -2.163
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_luoli_sq
_database_code_depnum_ccdc_archive 'CCDC 1863926'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 Co N4 O5, 4(H2O)'
_chemical_formula_sum            'C26 H25 Co N4 O9'
_chemical_formula_weight         596.43

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   13.7262(13)
_cell_length_b                   20.841(2)
_cell_length_c                   18.9308(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5415.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6886
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.89

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_T_max  0.8737
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28205
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_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             4819
_reflns_number_gt                3725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1116P)²+13.6062P] 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         4819
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.2159
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75316(5) 0.25114(3) 0.04227(3) 0.035 Uani 1 1 d . . . . .
C1 C 0.5272(4) 0.0035(2) -0.2158(3) 0.0448(12) Uani 1 1 d . . . . .
C2 C 0.5757(4) -0.0531(2) -0.1937(3) 0.0462(12) Uani 1 1 d . . . . .
H2 H 0.573425 -0.089904 -0.221400 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6264(3) -0.0531(2) -0.1306(2) 0.0381(10) Uani 1 1 d . . . . .
C4 C 0.6320(4) 0.0014(2) -0.0886(3) 0.0402(11) Uani 1 1 d . . . . .
H4 H 0.666227 0.001080 -0.046248 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5853(3) 0.0561(2) -0.1117(2) 0.0365(10) Uani 1 1 d . . . . .
C6 C 0.5334(4) 0.0578(2) -0.1752(3) 0.0414(11) Uani 1 1 d . . . . .
H6 H 0.503371 0.095478 -0.189873 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7212(4) 0.3283(3) 0.1438(3) 0.0490(13) Uani 1 1 d . . . . .
C8 C 0.6935(4) 0.3644(2) 0.2098(3) 0.0435(11) Uani 1 1 d . . . . .
C9 C 0.7220(5) 0.4271(3) 0.2195(3) 0.0606(15) Uani 1 1 d . . . . .
H9 H 0.757050 0.448144 0.184447 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6985(5) 0.4586(3) 0.2813(3) 0.0664(17) Uani 1 1 d . . . . .
H10 H 0.715367 0.501473 0.287045 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6500(4) 0.4266(3) 0.3344(3) 0.0518(14) Uani 1 1 d . . . . .
C12 C 0.6252(6) 0.3650(3) 0.3272(3) 0.0754(19) Uani 1 1 d . . . . .
H12 H 0.595052 0.343330 0.364148 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6448(5) 0.3335(3) 0.2639(3) 0.0721(19) Uani 1 1 d . . . . .
H13 H 0.624917 0.291168 0.257941 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5735(4) 0.5087(3) 0.4036(3) 0.0508(13) Uani 1 1 d . . . . .
C15 C 0.5855(4) 0.5487(3) 0.4609(3) 0.0530(13) Uani 1 1 d . . . . .
H15 H 0.635102 0.541196 0.493351 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5230(4) 0.5998(3) 0.4696(3) 0.0548(14) Uani 1 1 d . . . . .
H16 H 0.531361 0.627055 0.508059 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4490(4) 0.6114(3) 0.4229(3) 0.0565(14) Uani 1 1 d . . . . .
C18 C 0.4368(5) 0.5704(4) 0.3666(4) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.385565 0.576749 0.335247 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5005(5) 0.5196(3) 0.3564(3) 0.0689(18) Uani 1 1 d . . . . .
H19 H 0.493412 0.492999 0.317352 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3777(5) 0.6664(3) 0.4347(4) 0.0711(19) Uani 1 1 d . . . . .
C23 C 0.6726(3) 0.1345(2) -0.0363(2) 0.0351(10) Uani 1 1 d . . . . .
H23 H 0.731806 0.112924 -0.034747 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5609(4) 0.2044(2) -0.0201(3) 0.0472(12) Uani 1 1 d . . . . .
H21 H 0.528824 0.240941 -0.004250 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5212(3) 0.1592(2) -0.0610(3) 0.0446(11) Uani 1 1 d . . . . .
H22 H 0.458135 0.158493 -0.078885 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6883(4) -0.1315(2) -0.0432(2) 0.0401(11) Uani 1 1 d . . . . .
H26 H 0.667710 -0.109612 -0.003144 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7545(5) -0.2015(3) -0.1115(3) 0.0602(16) Uani 1 1 d . . . . .
H24 H 0.788643 -0.237624 -0.126387 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7182(5) -0.1557(3) -0.1544(3) 0.0670(18) Uani 1 1 d . . . . .
H25 H 0.720939 -0.154615 -0.203474 0.080 Uiso 1 1 calc R U . . .
N2 N 0.5929(3) 0.11361(16) -0.0713(2) 0.0349(8) Uani 1 1 d . . . . .
N1 N 0.6554(3) 0.18919(16) -0.00475(19) 0.0349(8) Uani 1 1 d . . . . .
N3 N 0.6757(3) -0.11043(18) -0.1099(2) 0.0419(9) Uani 1 1 d . . . . .
N4 N 0.7332(3) -0.18666(18) -0.04213(19) 0.0375(9) Uani 1 1 d . . . . .
O1 O 0.3816(3) 0.69669(19) 0.4909(3) 0.0846(16) Uani 1 1 d . . . . .
O3 O 0.7987(3) 0.3396(3) 0.1144(2) 0.0740(13) Uani 1 1 d . . . . .
O4 O 0.6640(3) 0.28582(17) 0.11979(19) 0.0568(10) Uani 1 1 d . . . . .
O5 O 0.6357(3) 0.4564(2) 0.4005(2) 0.0672(12) Uani 1 1 d . . . . .
O2 O 0.3158(5) 0.6767(3) 0.3888(3) 0.115(2) 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
Co1 O4 2.043(4) . ?
Co1 N1 2.064(4) . ?
Co1 N4 2.066(4) 7_765 ?
Co1 O1 2.189(5) 6_656 ?
Co1 O2 2.203(5) 6_656 ?
Co1 O3 2.378(5) . ?
Co1 C20 2.496(6) 6_656 ?
C1 C6 1.370(7) . ?
C1 C2 1.417(7) . ?
C1 C1 1.494(10) 4_654 ?
C2 C3 1.382(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 N3 1.428(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(6) . ?
C5 N2 1.425(6) . ?
C6 H6 0.9300 . ?
C7 O3 1.225(7) . ?
C7 O4 1.268(7) . ?
C7 C8 1.506(7) . ?
C8 C9 1.375(8) . ?
C8 C13 1.383(8) . ?
C9 C10 1.380(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.335(9) . ?
C11 O5 1.409(6) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.361(8) . ?
C14 O5 1.385(6) . ?
C14 C15 1.378(7) . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(9) . ?
C17 C20 1.524(8) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.238(9) . ?
C20 O2 1.233(9) . ?
C23 N1 1.307(6) . ?
C23 N2 1.351(6) . ?
C23 H23 0.9300 . ?
C21 C22 1.336(7) . ?
C21 N1 1.365(6) . ?
C21 H21 0.9300 . ?
C22 N2 1.381(6) . ?
C22 H22 0.9300 . ?
C26 N4 1.304(6) . ?
C26 N3 1.348(6) . ?
C26 H26 0.9300 . ?
C24 C25 1.349(8) . ?
C24 N4 1.381(7) . ?
C24 H24 0.9300 . ?
C25 N3 1.394(7) . ?
C25 H25 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 Co1 N1 98.14(16) . . ?
O4 Co1 N4 112.82(16) . 7_765 ?
N1 Co1 N4 96.77(15) . 7_765 ?
O4 Co1 O1 150.7(2) . 6_656 ?
N1 Co1 O1 94.36(16) . 6_656 ?
N4 Co1 O1 91.76(18) 7_765 6_656 ?
O4 Co1 O2 93.3(2) . 6_656 ?
N1 Co1 O2 93.9(2) . 6_656 ?
N4 Co1 O2 149.9(2) 7_765 6_656 ?
O1 Co1 O2 59.3(2) 6_656 6_656 ?
O4 Co1 O3 58.05(15) . . ?
N1 Co1 O3 154.64(14) . . ?
N4 Co1 O3 86.20(16) 7_765 . ?
O1 Co1 O3 110.77(16) 6_656 . ?
O2 Co1 O3 95.9(2) 6_656 . ?
O4 Co1 C20 122.3(2) . 6_656 ?
N1 Co1 C20 94.50(18) . 6_656 ?
N4 Co1 C20 121.1(2) 7_765 6_656 ?
O1 Co1 C20 29.7(2) 6_656 6_656 ?
O2 Co1 C20 29.6(2) 6_656 6_656 ?
O3 Co1 C20 105.53(18) . 6_656 ?
C6 C1 C2 119.5(4) . . ?
C6 C1 C1 121.1(3) . 4_654 ?
C2 C1 C1 119.4(3) . 4_654 ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 N3 118.4(4) . . ?
C4 C3 N3 120.1(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 N2 119.4(4) . . ?
C6 C5 N2 118.6(4) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O3 C7 O4 120.6(5) . . ?
O3 C7 C8 120.0(5) . . ?
O4 C7 C8 119.4(5) . . ?
C9 C8 C13 118.8(5) . . ?
C9 C8 C7 120.9(5) . . ?
C13 C8 C7 120.2(5) . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 O5 118.6(6) . . ?
C10 C11 O5 120.2(5) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.7(6) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 O5 123.8(5) . . ?
C19 C14 C15 120.2(5) . . ?
O5 C14 C15 115.9(5) . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C20 121.0(6) . . ?
C18 C17 C20 120.1(6) . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.1(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O1 C20 O2 123.2(6) . . ?
O1 C20 C17 118.7(7) . . ?
O2 C20 C17 118.0(7) . . ?
O1 C20 Co1 61.3(3) . 6_566 ?
O2 C20 Co1 61.9(4) . 6_566 ?
C17 C20 Co1 176.1(4) . 6_566 ?
N1 C23 N2 111.0(4) . . ?
N1 C23 H23 124.5 . . ?
N2 C23 H23 124.5 . . ?
C22 C21 N1 110.3(4) . . ?
C22 C21 H21 124.8 . . ?
N1 C21 H21 124.8 . . ?
C21 C22 N2 106.0(4) . . ?
C21 C22 H22 127.0 . . ?
N2 C22 H22 127.0 . . ?
N4 C26 N3 111.3(4) . . ?
N4 C26 H26 124.3 . . ?
N3 C26 H26 124.3 . . ?
C25 C24 N4 109.6(5) . . ?
C25 C24 H24 125.2 . . ?
N4 C24 H24 125.2 . . ?
C24 C25 N3 105.7(5) . . ?
C24 C25 H25 127.2 . . ?
N3 C25 H25 127.2 . . ?
C23 N2 C22 106.6(4) . . ?
C23 N2 C5 126.5(4) . . ?
C22 N2 C5 127.0(4) . . ?
C23 N1 C21 106.0(4) . . ?
C23 N1 Co1 128.6(3) . . ?
C21 N1 Co1 124.3(3) . . ?
C26 N3 C25 106.9(4) . . ?
C26 N3 C3 126.3(4) . . ?
C25 N3 C3 126.8(4) . . ?
C26 N4 C24 106.4(4) . . ?
C26 N4 Co1 127.4(3) . 7_755 ?
C24 N4 Co1 125.1(3) . 7_755 ?
C20 O1 Co1 89.0(4) . 6_566 ?
C7 O3 Co1 83.3(4) . . ?
C7 O4 Co1 97.7(3) . . ?
C14 O5 C11 118.1(4) . . ?
C20 O2 Co1 88.5(5) . 6_566 ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.741
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1863927'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-11-06 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            'C84 H64 N18 O23 Zn4'
_chemical_formula_weight         1955.01

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                   20.946(2)
_cell_length_b                   21.777(3)
_cell_length_c                   19.067(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.325(2)
_cell_angle_gamma                90
_cell_volume                     8496.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6006
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             3992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23658
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.365
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7555
_reflns_number_gt                5997
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+61.1391P] 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         7555
_refine_ls_number_parameters     608
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.983
_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 0.09919(2) 1.02734(2) 0.20246(3) 0.02624(16) Uani 1 1 d . . . . .
Zn2 Zn 0.10266(3) 0.45342(3) 0.04096(5) 0.0685(3) Uani 1 1 d . U . . .
O1 O 0.08800(16) 1.07324(15) 0.28730(18) 0.0367(8) Uani 1 1 d . . . . .
O2 O 0.16901(17) 1.01586(17) 0.3463(2) 0.0462(9) Uani 1 1 d . . . . .
O3 O -0.01185(16) 1.02865(15) 0.36547(18) 0.0354(8) Uani 1 1 d . . . . .
O4 O -0.04668(17) 1.12363(18) 0.3685(2) 0.0522(10) Uani 1 1 d . . . . .
O5 O 0.0938(2) 0.4745(2) -0.0612(3) 0.0806(11) Uani 1 1 d . U . . .
O6 O 0.4351(4) 1.0203(3) 0.6642(4) 0.132(3) Uani 1 1 d . . . . .
O7 O 0.5143(2) 1.06428(19) 0.5508(4) 0.0852(18) Uani 1 1 d . . . . .
O8 O 0.5322(2) 1.1616(2) 0.5415(3) 0.0794(16) Uani 1 1 d . . . . .
O9 O 0.23405(18) 1.1665(2) 0.5612(2) 0.0576(11) Uani 1 1 d . . . . .
O10 O 0.0742(2) 0.9263(2) 0.3932(3) 0.0719(14) Uani 1 1 d . . . . .
O11 O 0.9066(2) 0.2258(2) 0.4259(3) 0.0826(17) Uani 1 1 d . . . . .
O12 O 0.5000 0.9322(3) 0.7500 0.114(4) Uani 1 2 d S T P . .
N5 N 0.7208(3) 0.7301(3) 0.2805(4) 0.0546(19) Uani 0.757(7) 1 d . . P . .
N6 N 0.5000 0.1208(9) 0.7500 0.089(7) Uani 0.486(14) 2 d DS T P . .
N11 N 0.09754(17) 0.83560(16) 0.20391(19) 0.0248(8) Uani 1 1 d . . . . .
N12 N 0.11398(18) 0.93506(17) 0.2169(2) 0.0286(8) Uani 1 1 d . . . . .
N21 N -0.24455(17) 0.82878(16) 0.0663(2) 0.0269(8) Uani 1 1 d . . . . .
C202 C -0.2641(2) 0.9225(2) 0.0283(3) 0.0440(12) Uani 1 1 d . U . . .
H202 H -0.2597 0.9616 0.0101 0.053 Uiso 1 1 calc R U . . .
N31 N -0.24184(17) 0.61618(16) 0.1493(2) 0.0276(8) Uani 1 1 d . . . . .
N32 N -0.31854(18) 0.55513(17) 0.1720(2) 0.0306(9) Uani 1 1 d . . . . .
N41 N 0.10363(17) 0.61853(16) 0.1431(2) 0.0287(8) Uani 1 1 d . . . . .
N42 N 0.12359(19) 0.52697(18) 0.1056(3) 0.0431(11) Uani 1 1 d . . . . .
C1 C 0.1013(2) 0.72674(19) 0.1744(2) 0.0262(9) Uani 1 1 d . . . . .
H1 H 0.1468 0.7280 0.1841 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0650(2) 0.77900(19) 0.1811(2) 0.0245(9) Uani 1 1 d . . . . .
C3 C -0.0028(2) 0.77771(19) 0.1658(2) 0.0254(9) Uani 1 1 d . . . . .
H3 H -0.0263 0.8132 0.1699 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0352(2) 0.72295(19) 0.1442(2) 0.0260(9) Uani 1 1 d . . . . .
C5 C -0.0001(2) 0.67031(19) 0.1378(2) 0.0269(9) Uani 1 1 d . . . . .
H5 H -0.0217 0.6336 0.1236 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0678(2) 0.67257(19) 0.1526(2) 0.0266(9) Uani 1 1 d . . . . .
C7 C -0.1080(2) 0.72145(19) 0.1291(2) 0.0253(9) Uani 1 1 d . . . . .
C8 C -0.1409(2) 0.66977(19) 0.1457(2) 0.0270(9) Uani 1 1 d . . . . .
H8 H -0.1177 0.6352 0.1652 0.032 Uiso 1 1 calc R U . . .
C9 C -0.2087(2) 0.67013(19) 0.1331(2) 0.0260(9) Uani 1 1 d . . . . .
C10 C -0.2445(2) 0.72142(19) 0.1048(2) 0.0261(9) Uani 1 1 d . . . . .
H10 H -0.2899 0.7212 0.0956 0.031 Uiso 1 1 calc R U . . .
C11 C -0.2104(2) 0.77305(19) 0.0907(2) 0.0245(9) Uani 1 1 d . . . . .
C12 C -0.1428(2) 0.77315(19) 0.1014(2) 0.0251(9) Uani 1 1 d . . . . .
H12 H -0.1211 0.8078 0.0901 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1268(2) 1.0558(2) 0.3437(3) 0.0337(11) Uani 1 1 d . . . . .
C14 C 0.1218(2) 1.0885(2) 0.4125(3) 0.0317(10) Uani 1 1 d . . . . .
C15 C 0.1803(2) 1.1079(2) 0.4559(3) 0.0369(11) Uani 1 1 d . . . . .
H15 H 0.2198 1.0982 0.4438 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1794(2) 1.1417(3) 0.5170(3) 0.0416(12) Uani 1 1 d . . . . .
C17 C 0.1207(3) 1.1561(3) 0.5347(3) 0.0481(14) Uani 1 1 d . . . . .
H17 H 0.1204 1.1788 0.5759 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0625(3) 1.1370(3) 0.4917(3) 0.0435(13) Uani 1 1 d . . . . .
H18 H 0.0232 1.1470 0.5040 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0624(2) 1.1029(2) 0.4299(3) 0.0350(11) Uani 1 1 d . . . . .
C20 C -0.0030(2) 1.0843(2) 0.3845(3) 0.0364(11) Uani 1 1 d . . . . .
C21 C 0.2963(3) 1.1517(3) 0.5524(3) 0.0458(13) Uani 1 1 d . . . . .
C22 C 0.3223(3) 1.0948(3) 0.5691(3) 0.0528(15) Uani 1 1 d . . . . .
H22 H 0.2961 1.0636 0.5807 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3869(3) 1.0828(3) 0.5690(3) 0.0505(14) Uani 1 1 d . . . . .
C24 C 0.4256(3) 1.1291(2) 0.5491(3) 0.0448(13) Uani 1 1 d . . . . .
C25 C 0.3984(3) 1.1863(3) 0.5303(3) 0.0508(14) Uani 1 1 d . . . . .
H25 H 0.4240 1.2173 0.5172 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4130(3) 1.0219(4) 0.5993(5) 0.079(3) Uani 1 1 d . . . . .
C27 C 0.4964(3) 1.1192(3) 0.5483(3) 0.0508(14) Uani 1 1 d . . . . .
C28 C 0.5960(4) 0.7312(5) 0.2785(6) 0.074(3) Uani 0.757(7) 1 d . . P . .
H28A H 0.5756 0.6970 0.2507 0.111 Uiso 0.757(7) 1 calc R U P . .
H28B H 0.5769 0.7688 0.2574 0.111 Uiso 0.757(7) 1 calc R U P . .
H28C H 0.5896 0.7280 0.3267 0.111 Uiso 0.757(7) 1 calc R U P . .
C29 C 0.6668(5) 0.7311(4) 0.2795(4) 0.055(2) Uani 0.757(7) 1 d . . P . .
C30 C 0.4506(9) 0.1110(17) 0.762(2) 0.087(11) Uani 0.243(7) 1 d D U P . .
C31 C 0.3849(9) 0.1030(11) 0.7842(14) 0.062(7) Uani 0.243(7) 1 d D U P . .
H31A H 0.3923 0.0929 0.8342 0.093 Uiso 0.243(7) 1 calc R U P . .
H31B H 0.3606 0.0706 0.7564 0.093 Uiso 0.243(7) 1 calc R U P . .
H31C H 0.3605 0.1406 0.7756 0.093 Uiso 0.243(7) 1 calc R U P . .
C60 C 0.3334(3) 1.1978(3) 0.5310(4) 0.0556(15) Uani 1 1 d . . . . .
H60 H 0.3150 1.2359 0.5172 0.067 Uiso 1 1 calc R U . . .
C101 C 0.0721(2) 0.89210(19) 0.1883(2) 0.0277(9) Uani 1 1 d . . . . .
H101 H 0.0305 0.8997 0.1610 0.033 Uiso 1 1 calc R U . . .
C102 C 0.1690(2) 0.9042(2) 0.2516(3) 0.0310(10) Uani 1 1 d . . . . .
H102 H 0.2069 0.9228 0.2771 0.037 Uiso 1 1 calc R U . . .
C103 C 0.1599(2) 0.8430(2) 0.2433(2) 0.0291(10) Uani 1 1 d . . . . .
H103 H 0.1899 0.8122 0.2607 0.035 Uiso 1 1 calc R U . . .
C201 C -0.2187(2) 0.8785(2) 0.0370(3) 0.0366(11) Uani 1 1 d . . . . .
H201 H -0.1777 0.8809 0.0256 0.044 Uiso 1 1 calc R U . . .
N22 N -0.3184(2) 0.90113(18) 0.0505(3) 0.0460(11) Uani 1 1 d . U . . .
C203 C -0.3051(2) 0.8445(2) 0.0727(3) 0.0414(13) Uani 1 1 d . . . . .
H203 H -0.3336 0.8189 0.0902 0.050 Uiso 1 1 calc R U . . .
C301 C -0.3036(2) 0.6123(2) 0.1585(3) 0.0297(10) Uani 1 1 d . . . . .
H301 H -0.3320 0.6455 0.1558 0.036 Uiso 1 1 calc R U . . .
C302 C -0.2632(2) 0.5211(2) 0.1709(3) 0.0423(13) Uani 1 1 d . . . . .
H302 H -0.2592 0.4790 0.1788 0.051 Uiso 1 1 calc R U . . .
C303 C -0.2161(2) 0.5577(2) 0.1569(3) 0.0429(13) Uani 1 1 d . . . . .
H303 H -0.1743 0.5460 0.1531 0.052 Uiso 1 1 calc R U . . .
C401 C 0.0780(2) 0.5662(2) 0.1119(3) 0.0450(14) Uani 1 1 d . . . . .
H401 H 0.0335 0.5588 0.0968 0.054 Uiso 1 1 calc R U . . .
C402 C 0.1821(2) 0.5551(2) 0.1338(3) 0.0377(12) Uani 1 1 d . . . . .
H402 H 0.2232 0.5380 0.1364 0.045 Uiso 1 1 calc R U . . .
C403 C 0.1704(2) 0.6113(2) 0.1570(3) 0.0364(11) Uani 1 1 d . . . . .
H403 H 0.2016 0.6399 0.1783 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 O1 1.958(3) . ?
Zn1 O3 2.004(3) 2 ?
Zn1 N32 2.025(4) 3 ?
Zn1 N12 2.043(4) . ?
Zn2 O7 1.938(5) 8_465 ?
Zn2 O5 1.970(7) . ?
Zn2 N22 1.984(4) 3_545 ?
Zn2 N42 2.012(4) . ?
O1 C13 1.261(6) . ?
O2 C13 1.233(6) . ?
O3 C20 1.267(6) . ?
O3 Zn1 2.003(3) 2 ?
O4 C20 1.242(6) . ?
O5 C26 1.252(10) 4_545 ?
O6 C26 1.226(10) . ?
O7 C27 1.252(7) . ?
O7 Zn2 1.938(5) 8_566 ?
O8 C27 1.213(7) . ?
O9 C16 1.378(6) . ?
O9 C21 1.387(7) . ?
N5 C29 1.127(10) . ?
N6 C30 1.128(10) 2_656 ?
N6 C30 1.128(10) . ?
N11 C101 1.348(5) . ?
N11 C103 1.370(6) . ?
N11 C2 1.430(5) . ?
N12 C101 1.318(6) . ?
N12 C102 1.375(6) . ?
N21 C203 1.343(6) . ?
N21 C201 1.381(6) . ?
N21 C11 1.434(5) . ?
C202 C201 1.336(7) . ?
C202 N22 1.376(7) . ?
C202 H202 0.9300 . ?
N31 C301 1.345(6) . ?
N31 C303 1.378(6) . ?
N31 C9 1.432(5) . ?
N32 C301 1.323(6) . ?
N32 C302 1.380(6) . ?
N32 Zn1 2.025(4) 3_445 ?
N41 C401 1.343(6) . ?
N41 C403 1.377(6) . ?
N41 C6 1.428(5) . ?
N42 C401 1.306(6) . ?
N42 C402 1.373(6) . ?
C1 C2 1.390(6) . ?
C1 C6 1.390(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(6) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 C7 1.489(6) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9300 . ?
C7 C12 1.384(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(6) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.516(7) . ?
C14 C15 1.389(7) . ?
C14 C19 1.391(7) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(7) . ?
C17 C18 1.380(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.513(7) . ?
C21 C22 1.365(8) . ?
C21 C60 1.382(8) . ?
C22 C23 1.379(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(8) . ?
C23 C26 1.504(9) . ?
C24 C25 1.383(8) . ?
C24 C27 1.501(8) . ?
C25 C60 1.389(8) . ?
C25 H25 0.9300 . ?
C26 O5 1.252(10) 4 ?
C28 C29 1.478(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.531(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C60 H60 0.9300 . ?
C101 H101 0.9300 . ?
C102 C103 1.351(6) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C201 H201 0.9300 . ?
N22 C203 1.314(6) . ?
N22 Zn2 1.984(4) 3_455 ?
C203 H203 0.9300 . ?
C301 H301 0.9300 . ?
C302 C303 1.338(7) . ?
C302 H302 0.9300 . ?
C303 H303 0.9300 . ?
C401 H401 0.9300 . ?
C402 C403 1.340(7) . ?
C402 H402 0.9300 . ?
C403 H403 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 105.84(14) . 2 ?
O1 Zn1 N32 110.13(15) . 3 ?
O3 Zn1 N32 121.70(15) 2 3 ?
O1 Zn1 N12 115.61(15) . . ?
O3 Zn1 N12 101.10(14) 2 . ?
N32 Zn1 N12 102.65(15) 3 . ?
O7 Zn2 O5 104.6(2) 8_465 . ?
O7 Zn2 N22 132.17(18) 8_465 3_545 ?
O5 Zn2 N22 97.2(2) . 3_545 ?
O7 Zn2 N42 100.7(2) 8_465 . ?
O5 Zn2 N42 112.48(19) . . ?
N22 Zn2 N42 109.41(17) 3_545 . ?
C13 O1 Zn1 112.5(3) . . ?
C20 O3 Zn1 104.8(3) . 2 ?
C26 O5 Zn2 137.7(5) 4_545 . ?
C27 O7 Zn2 118.1(4) . 8_566 ?
C16 O9 C21 120.9(4) . . ?
C30 N6 C30 158(5) 2_656 . ?
C101 N11 C103 107.4(4) . . ?
C101 N11 C2 125.4(4) . . ?
C103 N11 C2 127.2(4) . . ?
C101 N12 C102 105.5(4) . . ?
C101 N12 Zn1 125.0(3) . . ?
C102 N12 Zn1 129.2(3) . . ?
C203 N21 C201 107.2(4) . . ?
C203 N21 C11 126.9(4) . . ?
C201 N21 C11 125.6(4) . . ?
C201 C202 N22 109.4(5) . . ?
C201 C202 H202 125.3 . . ?
N22 C202 H202 125.3 . . ?
C301 N31 C303 107.1(4) . . ?
C301 N31 C9 127.1(4) . . ?
C303 N31 C9 125.8(4) . . ?
C301 N32 C302 105.6(4) . . ?
C301 N32 Zn1 126.0(3) . 3_445 ?
C302 N32 Zn1 127.8(3) . 3_445 ?
C401 N41 C403 106.4(4) . . ?
C401 N41 C6 125.7(4) . . ?
C403 N41 C6 127.6(4) . . ?
C401 N42 C402 106.3(4) . . ?
C401 N42 Zn2 120.6(4) . . ?
C402 N42 Zn2 130.9(3) . . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 H1 121.0 . . ?
C6 C1 H1 121.0 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 N11 118.8(4) . . ?
C1 C2 N11 119.9(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C7 120.4(4) . . ?
C3 C4 C7 119.4(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 N41 119.4(4) . . ?
C5 C6 N41 119.2(4) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 C4 119.4(4) . . ?
C8 C7 C4 120.7(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 N31 118.9(4) . . ?
C10 C9 N31 119.8(4) . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 N21 118.0(4) . . ?
C10 C11 N21 120.5(4) . . ?
C7 C12 C11 119.6(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O2 C13 O1 124.9(5) . . ?
O2 C13 C14 118.6(5) . . ?
O1 C13 C14 116.5(4) . . ?
C15 C14 C19 120.6(4) . . ?
C15 C14 C13 116.3(4) . . ?
C19 C14 C13 122.9(4) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O9 C16 C17 115.3(5) . . ?
O9 C16 C15 124.5(5) . . ?
C17 C16 C15 120.0(5) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 118.9(4) . . ?
C14 C19 C20 123.4(4) . . ?
C18 C19 C20 117.7(4) . . ?
O4 C20 O3 122.3(5) . . ?
O4 C20 C19 119.0(4) . . ?
O3 C20 C19 118.7(4) . . ?
C22 C21 C60 120.4(5) . . ?
C22 C21 O9 121.4(5) . . ?
C60 C21 O9 118.0(5) . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C26 116.3(6) . . ?
C24 C23 C26 123.9(5) . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 C27 118.6(5) . . ?
C23 C24 C27 122.1(5) . . ?
C24 C25 C60 120.7(6) . . ?
C24 C25 H25 119.7 . . ?
C60 C25 H25 119.7 . . ?
O6 C26 O5 122.3(7) . 4 ?
O6 C26 C23 116.1(8) . . ?
O5 C26 C23 121.2(6) 4 . ?
O8 C27 O7 122.9(6) . . ?
O8 C27 C24 121.8(5) . . ?
O7 C27 C24 115.2(5) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C28 179.0(10) . . ?
N6 C30 C31 174(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C60 C25 119.1(6) . . ?
C21 C60 H60 120.4 . . ?
C25 C60 H60 120.4 . . ?
N12 C101 N11 111.1(4) . . ?
N12 C101 H101 124.4 . . ?
N11 C101 H101 124.4 . . ?
C103 C102 N12 110.0(4) . . ?
C103 C102 H102 125.0 . . ?
N12 C102 H102 125.0 . . ?
C102 C103 N11 106.0(4) . . ?
C102 C103 H103 127.0 . . ?
N11 C103 H103 127.0 . . ?
C202 C201 N21 106.4(4) . . ?
C202 C201 H201 126.8 . . ?
N21 C201 H201 126.8 . . ?
C203 N22 C202 106.5(4) . . ?
C203 N22 Zn2 133.1(4) . 3_455 ?
C202 N22 Zn2 120.3(3) . 3_455 ?
N22 C203 N21 110.4(5) . . ?
N22 C203 H203 124.8 . . ?
N21 C203 H203 124.8 . . ?
N32 C301 N31 111.0(4) . . ?
N32 C301 H301 124.5 . . ?
N31 C301 H301 124.5 . . ?
C303 C302 N32 109.9(4) . . ?
C303 C302 H302 125.1 . . ?
N32 C302 H302 125.1 . . ?
C302 C303 N31 106.5(4) . . ?
C302 C303 H303 126.8 . . ?
N31 C303 H303 126.8 . . ?
N42 C401 N41 111.4(4) . . ?
N42 C401 H401 124.3 . . ?
N41 C401 H401 124.3 . . ?
C403 C402 N42 109.1(4) . . ?
C403 C402 H402 125.5 . . ?
N42 C402 H402 125.5 . . ?
C402 C403 N41 106.9(4) . . ?
C402 C403 H403 126.6 . . ?
N41 C403 H403 126.6 . . ?

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
C6 C1 C2 C3 -0.8(6) . . . . ?
C6 C1 C2 N11 179.5(4) . . . . ?
C101 N11 C2 C3 -25.5(6) . . . . ?
C103 N11 C2 C3 156.4(4) . . . . ?
C101 N11 C2 C1 154.2(4) . . . . ?
C103 N11 C2 C1 -23.9(6) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
N11 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C7 178.9(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C7 C4 C5 C6 -179.6(4) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
C2 C1 C6 N41 178.2(4) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C5 C6 N41 -177.6(4) . . . . ?
C401 N41 C6 C1 -168.9(5) . . . . ?
C403 N41 C6 C1 4.0(7) . . . . ?
C401 N41 C6 C5 9.2(7) . . . . ?
C403 N41 C6 C5 -177.9(5) . . . . ?
C5 C4 C7 C12 -148.4(4) . . . . ?
C3 C4 C7 C12 32.3(6) . . . . ?
C5 C4 C7 C8 34.7(6) . . . . ?
C3 C4 C7 C8 -144.6(4) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
C4 C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C7 C8 C9 N31 178.9(4) . . . . ?
C301 N31 C9 C8 161.5(4) . . . . ?
C303 N31 C9 C8 -19.9(7) . . . . ?
C301 N31 C9 C10 -18.9(7) . . . . ?
C303 N31 C9 C10 159.7(5) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
N31 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C12 2.6(6) . . . . ?
C9 C10 C11 N21 -175.5(4) . . . . ?
C203 N21 C11 C12 -158.8(5) . . . . ?
C201 N21 C11 C12 15.6(6) . . . . ?
C203 N21 C11 C10 19.4(7) . . . . ?
C201 N21 C11 C10 -166.2(4) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C4 C7 C12 C11 -176.7(4) . . . . ?
C10 C11 C12 C7 -2.2(7) . . . . ?
N21 C11 C12 C7 176.0(4) . . . . ?
Zn1 O1 C13 O2 2.4(6) . . . . ?
Zn1 O1 C13 C14 -179.9(3) . . . . ?
O2 C13 C14 C15 45.2(6) . . . . ?
O1 C13 C14 C15 -132.7(5) . . . . ?
O2 C13 C14 C19 -139.5(5) . . . . ?
O1 C13 C14 C19 42.6(7) . . . . ?
C19 C14 C15 C16 0.2(8) . . . . ?
C13 C14 C15 C16 175.7(5) . . . . ?
C21 O9 C16 C17 175.2(5) . . . . ?
C21 O9 C16 C15 -9.0(9) . . . . ?
C14 C15 C16 O9 -175.7(5) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
O9 C16 C17 C18 175.9(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C15 C14 C19 C18 -0.2(8) . . . . ?
C13 C14 C19 C18 -175.3(5) . . . . ?
C15 C14 C19 C20 178.9(5) . . . . ?
C13 C14 C19 C20 3.8(8) . . . . ?
C17 C18 C19 C14 0.0(8) . . . . ?
C17 C18 C19 C20 -179.1(5) . . . . ?
Zn1 O3 C20 O4 8.4(6) 2 . . . ?
Zn1 O3 C20 C19 -173.2(4) 2 . . . ?
C14 C19 C20 O4 -131.0(5) . . . . ?
C18 C19 C20 O4 48.1(7) . . . . ?
C14 C19 C20 O3 50.5(7) . . . . ?
C18 C19 C20 O3 -130.4(5) . . . . ?
C16 O9 C21 C22 -70.7(7) . . . . ?
C16 O9 C21 C60 114.0(6) . . . . ?
C60 C21 C22 C23 3.7(9) . . . . ?
O9 C21 C22 C23 -171.5(5) . . . . ?
C21 C22 C23 C24 -2.2(9) . . . . ?
C21 C22 C23 C26 170.7(6) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C26 C23 C24 C25 -171.9(7) . . . . ?
C22 C23 C24 C27 179.6(6) . . . . ?
C26 C23 C24 C27 7.3(10) . . . . ?
C23 C24 C25 C60 -0.2(9) . . . . ?
C27 C24 C25 C60 -179.4(6) . . . . ?
C22 C23 C26 O6 -87.7(8) . . . . ?
C24 C23 C26 O6 84.8(10) . . . . ?
C22 C23 C26 O5 85.2(9) . . . 4 ?
C24 C23 C26 O5 -102.2(8) . . . 4 ?
Zn2 O7 C27 O8 -1.6(10) 8_566 . . . ?
Zn2 O7 C27 C24 174.3(4) 8_566 . . . ?
C25 C24 C27 O8 10.4(9) . . . . ?
C23 C24 C27 O8 -168.8(6) . . . . ?
C25 C24 C27 O7 -165.6(6) . . . . ?
C23 C24 C27 O7 15.1(9) . . . . ?
C22 C21 C60 C25 -3.3(9) . . . . ?
O9 C21 C60 C25 172.0(5) . . . . ?
C24 C25 C60 C21 1.6(9) . . . . ?
C102 N12 C101 N11 0.8(5) . . . . ?
Zn1 N12 C101 N11 175.9(3) . . . . ?
C103 N11 C101 N12 -1.5(5) . . . . ?
C2 N11 C101 N12 -179.9(4) . . . . ?
C101 N12 C102 C103 0.3(5) . . . . ?
Zn1 N12 C102 C103 -174.6(3) . . . . ?
N12 C102 C103 N11 -1.2(5) . . . . ?
C101 N11 C103 C102 1.7(5) . . . . ?
C2 N11 C103 C102 180.0(4) . . . . ?
N22 C202 C201 N21 -0.9(6) . . . . ?
C203 N21 C201 C202 1.3(6) . . . . ?
C11 N21 C201 C202 -174.0(4) . . . . ?
C201 C202 N22 C203 0.2(6) . . . . ?
C201 C202 N22 Zn2 -177.2(4) . . . 3_455 ?
C202 N22 C203 N21 0.6(6) . . . . ?
Zn2 N22 C203 N21 177.5(4) 3_455 . . . ?
C201 N21 C203 N22 -1.2(6) . . . . ?
C11 N21 C203 N22 174.0(4) . . . . ?
C302 N32 C301 N31 -0.2(6) . . . . ?
Zn1 N32 C301 N31 171.4(3) 3_445 . . . ?
C303 N31 C301 N32 0.4(6) . . . . ?
C9 N31 C301 N32 179.2(4) . . . . ?
C301 N32 C302 C303 -0.1(6) . . . . ?
Zn1 N32 C302 C303 -171.5(4) 3_445 . . . ?
N32 C302 C303 N31 0.4(7) . . . . ?
C301 N31 C303 C302 -0.4(6) . . . . ?
C9 N31 C303 C302 -179.2(5) . . . . ?
C402 N42 C401 N41 -0.3(7) . . . . ?
Zn2 N42 C401 N41 -165.4(4) . . . . ?
C403 N41 C401 N42 0.3(7) . . . . ?
C6 N41 C401 N42 174.5(5) . . . . ?
C401 N42 C402 C403 0.2(7) . . . . ?
Zn2 N42 C402 C403 163.1(4) . . . . ?
N42 C402 C403 N41 0.0(6) . . . . ?
C401 N41 C403 C402 -0.2(6) . . . . ?
C6 N41 C403 C402 -174.2(5) . . . . ?

_refine_diff_density_max         2.293
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_luoli
_database_code_depnum_ccdc_archive 'CCDC 1863925'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-11-06 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         'C54 H46 N8 O16 Zn2'
_chemical_formula_sum            'C54 H46 N8 O16 Zn2'
_chemical_formula_weight         1193.75

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/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                   16.0554(18)
_cell_length_b                   16.5185(17)
_cell_length_c                   19.990(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.140(2)
_cell_angle_gamma                90
_cell_volume                     5293.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7171
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.77


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30131
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_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             9403
_reflns_number_gt                7278
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+6.9968P] 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         9403
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.45684(3) -0.12886(3) 0.15095(2) 0.03324(14) Uani 1 1 d . . . . .
Zn2 Zn 0.05641(3) 0.30164(3) 0.66820(2) 0.03802(14) Uani 1 1 d . . . . .
C1 C -0.0841(3) 0.3866(2) 0.3889(2) 0.0400(10) Uani 1 1 d . . . . .
H1 H -0.0420 0.3484 0.3953 0.048 Uiso 1 1 calc R U . . .
C2 C -0.1111(3) 0.4319(3) 0.44191(19) 0.0389(9) Uani 1 1 d . . . . .
C3 C -0.1748(3) 0.4876(2) 0.4323(2) 0.0391(9) Uani 1 1 d . . . . .
H3 H -0.1923 0.5170 0.4686 0.047 Uiso 1 1 calc R U . . .
C4 C -0.2130(2) 0.5004(2) 0.36917(19) 0.0352(9) Uani 1 1 d . . . . .
C5 C -0.1854(2) 0.4567(2) 0.31544(19) 0.0371(9) Uani 1 1 d . . . . .
H5 H -0.2093 0.4653 0.2726 0.045 Uiso 1 1 calc R U . . .
C6 C -0.1222(2) 0.4004(2) 0.32555(19) 0.0354(9) Uani 1 1 d . . . . .
C7 C -0.2849(2) 0.5564(2) 0.36216(19) 0.0338(8) Uani 1 1 d . . . . .
C8 C -0.3424(2) 0.5558(2) 0.41204(19) 0.0356(9) Uani 1 1 d . . . . .
H8 H -0.3340 0.5223 0.4492 0.043 Uiso 1 1 calc R U . . .
C9 C -0.4118(2) 0.6050(2) 0.40616(18) 0.0338(9) Uani 1 1 d . . . . .
C10 C -0.4251(2) 0.6569(2) 0.35281(19) 0.0355(9) Uani 1 1 d . . . . .
H10 H -0.4710 0.6913 0.3502 0.043 Uiso 1 1 calc R U . . .
C11 C -0.3681(2) 0.6566(2) 0.30291(18) 0.0320(8) Uani 1 1 d . . . . .
C12 C -0.2985(2) 0.6072(2) 0.30696(19) 0.0339(9) Uani 1 1 d . . . . .
H12 H -0.2610 0.6079 0.2731 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1880(3) 0.2074(3) 0.6406(3) 0.0539(12) Uani 1 1 d . . . . .
C14 C 0.2651(3) 0.1867(3) 0.6031(2) 0.0496(11) Uani 1 1 d . . . . .
C15 C 0.3283(3) 0.1420(3) 0.6340(2) 0.0555(12) Uani 1 1 d . . . . .
H15 H 0.3228 0.1223 0.6771 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3997(3) 0.1264(3) 0.6013(2) 0.0547(12) Uani 1 1 d . . . . .
H16 H 0.4433 0.0984 0.6234 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4080(3) 0.1515(3) 0.5359(2) 0.0479(11) Uani 1 1 d . . . . .
C18 C 0.3437(3) 0.1960(3) 0.5043(2) 0.0644(14) Uani 1 1 d . . . . .
H18 H 0.3476 0.2131 0.4602 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2734(3) 0.2146(3) 0.5394(3) 0.0610(13) Uani 1 1 d . . . . .
H19 H 0.2314 0.2465 0.5191 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4867(3) 0.1323(3) 0.5037(2) 0.0571(13) Uani 1 1 d . . . . .
C21 C 0.4840(3) 0.1001(3) 0.4336(2) 0.0480(11) Uani 1 1 d . . . . .
C22 C 0.5548(3) 0.1045(3) 0.3979(2) 0.0577(13) Uani 1 1 d . . . . .
H22 H 0.6021 0.1302 0.4166 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5565(3) 0.0713(3) 0.3349(2) 0.0561(13) Uani 1 1 d . . . . .
H23 H 0.6044 0.0761 0.3111 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4885(3) 0.0314(3) 0.3068(2) 0.0468(11) Uani 1 1 d . . . . .
C25 C 0.4174(3) 0.0259(3) 0.3424(2) 0.0539(12) Uani 1 1 d . . . . .
H25 H 0.3711 -0.0016 0.3239 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4143(3) 0.0608(3) 0.4054(2) 0.0569(13) Uani 1 1 d . . . . .
H26 H 0.3657 0.0579 0.4285 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4933(3) -0.0112(3) 0.2400(2) 0.0489(11) Uani 1 1 d . . . . .
C28 C 0.0999(3) 0.3784(3) 0.7904(2) 0.0432(10) Uani 1 1 d . . . . .
C29 C 0.0887(3) 0.4447(3) 0.8411(2) 0.0422(10) Uani 1 1 d . . . . .
C30 C 0.1420(3) 0.4505(3) 0.8979(2) 0.0508(11) Uani 1 1 d . . . . .
H30 H 0.1861 0.4144 0.9041 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1301(3) 0.5094(3) 0.9450(2) 0.0528(12) Uani 1 1 d . . . . .
H31 H 0.1675 0.5142 0.9820 0.063 Uiso 1 1 calc R U . . .
C32 C 0.0628(3) 0.5616(3) 0.9378(2) 0.0444(10) Uani 1 1 d . . . . .
C33 C 0.0082(3) 0.5549(3) 0.8817(2) 0.0469(11) Uani 1 1 d . . . . .
H33 H -0.0380 0.5888 0.8772 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0220(3) 0.4984(3) 0.8329(2) 0.0441(10) Uani 1 1 d . . . . .
H34 H -0.0133 0.4961 0.7944 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0454(3) 0.6231(3) 0.9901(2) 0.0494(11) Uani 1 1 d . . . . .
C36 C 0.1164(3) 0.6535(3) 1.0349(2) 0.0456(10) Uani 1 1 d . . . . .
C37 C 0.1886(3) 0.6815(3) 1.0078(2) 0.0514(11) Uani 1 1 d . . . . .
H37 H 0.1953 0.6766 0.9621 0.062 Uiso 1 1 calc R U . . .
C38 C 0.2507(3) 0.7167(3) 1.0488(2) 0.0480(11) Uani 1 1 d . . . . .
H38 H 0.2976 0.7382 1.0299 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2441(3) 0.7205(2) 1.1171(2) 0.0400(9) Uani 1 1 d . . . . .
C40 C 0.1736(3) 0.6888(3) 1.1447(2) 0.0491(11) Uani 1 1 d . . . . .
H40 H 0.1699 0.6879 1.1910 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1082(3) 0.6584(3) 1.1030(2) 0.0538(12) Uani 1 1 d . . . . .
H41 H 0.0591 0.6414 1.1212 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3129(3) 0.7594(3) 1.1603(2) 0.0435(10) Uani 1 1 d . . . . .
C101 C -0.0273(3) 0.3608(3) 0.5327(2) 0.0429(10) Uani 1 1 d . . . . .
H101 H -0.0070 0.3193 0.5066 0.051 Uiso 1 1 calc R U . . .
C102 C -0.0498(4) 0.4372(4) 0.6158(3) 0.0743(17) Uani 1 1 d . . . . .
H102 H -0.0493 0.4581 0.6590 0.089 Uiso 1 1 calc R U . . .
C103 C -0.0882(4) 0.4708(4) 0.5616(3) 0.086(2) Uani 1 1 d . . . . .
H103 H -0.1179 0.5192 0.5602 0.104 Uiso 1 1 calc R U . . .
C201 C -0.0250(2) 0.3182(3) 0.2593(2) 0.0386(9) Uani 1 1 d . . . . .
H201 H 0.0233 0.3270 0.2861 0.046 Uiso 1 1 calc R U . . .
C202 C -0.1111(3) 0.2753(3) 0.1813(2) 0.0425(10) Uani 1 1 d . . . . .
H202 H -0.1328 0.2477 0.1437 0.051 Uiso 1 1 calc R U . . .
C203 C -0.1548(3) 0.3243(3) 0.2199(2) 0.0443(10) Uani 1 1 d . . . . .
H203 H -0.2110 0.3374 0.2138 0.053 Uiso 1 1 calc R U . . .
C301 C -0.4567(2) 0.7439(2) 0.22933(19) 0.0365(9) Uani 1 1 d . . . . .
H301 H -0.5071 0.7290 0.2466 0.044 Uiso 1 1 calc R U . . .
C302 C -0.3651(3) 0.8017(3) 0.1717(2) 0.0449(10) Uani 1 1 d . . . . .
H302 H -0.3410 0.8354 0.1409 0.054 Uiso 1 1 calc R U . . .
C303 C -0.3233(2) 0.7482(3) 0.2119(2) 0.0417(10) Uani 1 1 d . . . . .
H303 H -0.2662 0.7382 0.2142 0.050 Uiso 1 1 calc R U . . .
C401 C -0.4563(2) 0.5972(2) 0.52260(19) 0.0366(9) Uani 1 1 d . . . . .
H401 H -0.4039 0.5890 0.5435 0.044 Uiso 1 1 calc R U . . .
C402 C -0.5888(3) 0.6148(2) 0.5053(2) 0.0390(9) Uani 1 1 d . . . . .
H402 H -0.6450 0.6212 0.5131 0.047 Uiso 1 1 calc R U . . .
C403 C -0.5565(3) 0.6148(3) 0.4447(2) 0.0408(10) Uani 1 1 d . . . . .
H403 H -0.5854 0.6210 0.4034 0.049 Uiso 1 1 calc R U . . .
N11 N -0.0756(2) 0.4204(2) 0.50847(16) 0.0424(8) Uani 1 1 d . . . . .
N12 N -0.0114(2) 0.3671(2) 0.59768(16) 0.0413(8) Uani 1 1 d . . . . .
N21 N -0.1000(2) 0.3514(2) 0.27026(15) 0.0357(8) Uani 1 1 d . . . . .
N22 N -0.0291(2) 0.2720(2) 0.20565(16) 0.0383(8) Uani 1 1 d . . . . .
N31 N -0.38217(19) 0.71165(19) 0.24874(16) 0.0335(7) Uani 1 1 d . . . . .
N32 N -0.4488(2) 0.7988(2) 0.18306(16) 0.0370(8) Uani 1 1 d . . . . .
N41 N -0.4716(2) 0.6038(2) 0.45625(15) 0.0347(7) Uani 1 1 d . . . . .
N42 N -0.5262(2) 0.6038(2) 0.55420(15) 0.0354(7) Uani 1 1 d . . . . .
O1 O 0.1693(2) 0.1677(3) 0.68963(19) 0.0744(11) Uani 1 1 d . . . . .
O2 O 0.1483(2) 0.2680(2) 0.61865(19) 0.0655(9) Uani 1 1 d . . . . .
O3 O 0.5540(2) 0.1413(3) 0.53441(19) 0.0875(14) Uani 1 1 d . . . . .
O4 O 0.5538(2) -0.0024(2) 0.20610(17) 0.0669(10) Uani 1 1 d . . . . .
O5 O 0.4319(2) -0.0574(2) 0.22370(15) 0.0543(8) Uani 1 1 d . . . . .
O6 O 0.1378(2) 0.3165(2) 0.80684(18) 0.0721(11) Uani 1 1 d . . . . .
O7 O 0.0668(2) 0.3908(2) 0.73262(15) 0.0582(9) Uani 1 1 d . . . . .
O8 O -0.0247(2) 0.6492(2) 0.9956(2) 0.0732(11) Uani 1 1 d . . . . .
O9 O 0.3561(2) 0.8097(2) 1.12998(16) 0.0574(9) Uani 1 1 d . . . . .
O10 O 0.3242(2) 0.7391(2) 1.21973(17) 0.0662(10) Uani 1 1 d . . . . .
O11 O 0.1012(3) 0.2308(3) 0.9195(2) 0.0948(13) Uani 1 1 d . . . . .
O12 O 0.2349(3) 0.3937(3) 0.4253(3) 0.1088(16) Uani 1 1 d . . . . .
O13 O 0.7063(3) 0.0821(4) 0.2073(3) 0.1197(18) Uani 1 1 d . . . . .
O14 O 0.1751(4) 0.0521(4) 0.7920(3) 0.1282(19) Uani 1 1 d . . . . .
O15 O 0.3746(7) 0.7775(5) 0.3513(3) 0.232(5) Uani 1 1 d . . . . .
O16 O 0.7452(9) 0.1651(13) 0.0967(11) 0.463(13) 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
Zn1 O5 1.932(3) . ?
Zn1 O9 1.936(3) 1_544 ?
Zn1 N32 2.007(3) 1_645 ?
Zn1 N42 2.011(3) 4_665 ?
Zn2 O2 1.904(3) . ?
Zn2 O7 1.958(3) . ?
Zn2 N22 2.009(3) 4_566 ?
Zn2 N12 2.043(3) . ?
C1 C2 1.386(6) . ?
C1 C6 1.394(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(5) . ?
C2 N11 1.432(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 C7 1.479(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 N21 1.431(5) . ?
C7 C12 1.394(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(5) . ?
C9 N41 1.424(5) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 N31 1.423(5) . ?
C12 H12 0.9300 . ?
C13 O1 1.230(6) . ?
C13 O2 1.254(6) . ?
C13 C14 1.521(7) . ?
C14 C19 1.367(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(7) . ?
C17 C20 1.483(6) . ?
C18 C19 1.397(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O3 1.224(6) . ?
C20 C21 1.497(6) . ?
C21 C22 1.377(6) . ?
C21 C26 1.386(7) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(6) . ?
C24 C27 1.515(6) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.223(6) . ?
C27 O5 1.274(6) . ?
C28 O6 1.225(5) . ?
C28 O7 1.262(5) . ?
C28 C29 1.508(6) . ?
C29 C30 1.387(6) . ?
C29 C34 1.394(6) . ?
C30 C31 1.374(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 C35 1.495(6) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O8 1.216(6) . ?
C35 C36 1.497(6) . ?
C36 C41 1.376(6) . ?
C36 C37 1.385(6) . ?
C37 C38 1.383(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(6) . ?
C39 C42 1.509(6) . ?
C40 C41 1.398(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O10 1.238(5) . ?
C42 O9 1.259(5) . ?
C101 N12 1.315(5) . ?
C101 N11 1.329(5) . ?
C101 H101 0.9300 . ?
C102 C103 1.338(7) . ?
C102 N12 1.369(6) . ?
C102 H102 0.9300 . ?
C103 N11 1.373(6) . ?
C103 H103 0.9300 . ?
C201 N22 1.314(5) . ?
C201 N21 1.352(5) . ?
C201 H201 0.9300 . ?
C202 C203 1.343(6) . ?
C202 N22 1.380(5) . ?
C202 H202 0.9300 . ?
C203 N21 1.375(5) . ?
C203 H203 0.9300 . ?
C301 N32 1.307(5) . ?
C301 N31 1.347(5) . ?
C301 H301 0.9300 . ?
C302 C303 1.349(6) . ?
C302 N32 1.376(5) . ?
C302 H302 0.9300 . ?
C303 N31 1.370(5) . ?
C303 H303 0.9300 . ?
C401 N42 1.322(5) . ?
C401 N41 1.340(5) . ?
C401 H401 0.9300 . ?
C402 C403 1.344(6) . ?
C402 N42 1.374(5) . ?
C402 H402 0.9300 . ?
C403 N41 1.383(5) . ?
C403 H403 0.9300 . ?
N22 Zn2 2.009(3) 4_565 ?
N32 Zn1 2.007(3) 1_465 ?
N42 Zn1 2.011(3) 4_466 ?
O9 Zn1 1.936(3) 1_566 ?

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 Zn1 O9 106.16(14) . 1_544 ?
O5 Zn1 N32 107.87(14) . 1_645 ?
O9 Zn1 N32 111.36(14) 1_544 1_645 ?
O5 Zn1 N42 129.99(14) . 4_665 ?
O9 Zn1 N42 93.14(13) 1_544 4_665 ?
N32 Zn1 N42 106.90(13) 1_645 4_665 ?
O2 Zn2 O7 121.43(16) . . ?
O2 Zn2 N22 125.57(15) . 4_566 ?
O7 Zn2 N22 104.22(14) . 4_566 ?
O2 Zn2 N12 101.20(15) . . ?
O7 Zn2 N12 94.49(14) . . ?
N22 Zn2 N12 103.22(14) 4_566 . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 N11 118.2(3) . . ?
C1 C2 N11 120.9(3) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C7 122.2(3) . . ?
C3 C4 C7 119.0(3) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 N21 118.7(3) . . ?
C1 C6 N21 119.6(3) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 C4 122.6(3) . . ?
C8 C7 C4 118.1(3) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 N41 118.2(3) . . ?
C8 C9 N41 120.2(3) . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 N31 121.1(3) . . ?
C10 C11 N31 117.4(3) . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
O1 C13 O2 124.3(5) . . ?
O1 C13 C14 120.9(5) . . ?
O2 C13 C14 114.8(5) . . ?
C19 C14 C15 119.5(4) . . ?
C19 C14 C13 120.5(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 C20 118.3(4) . . ?
C18 C17 C20 122.9(4) . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.1(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O3 C20 C17 120.4(4) . . ?
O3 C20 C21 119.5(4) . . ?
C17 C20 C21 120.1(4) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C20 119.0(4) . . ?
C26 C21 C20 121.9(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C27 120.5(4) . . ?
C25 C24 C27 120.5(4) . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.7(4) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O4 C27 O5 123.8(4) . . ?
O4 C27 C24 120.9(5) . . ?
O5 C27 C24 115.2(4) . . ?
O6 C28 O7 124.0(4) . . ?
O6 C28 C29 120.1(4) . . ?
O7 C28 C29 115.9(4) . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 C28 120.6(4) . . ?
C34 C29 C28 120.1(4) . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 C35 121.6(4) . . ?
C33 C32 C35 119.0(4) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
O8 C35 C32 120.8(4) . . ?
O8 C35 C36 120.3(4) . . ?
C32 C35 C36 118.8(4) . . ?
C41 C36 C37 119.6(4) . . ?
C41 C36 C35 120.0(4) . . ?
C37 C36 C35 120.3(4) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.1(4) . . ?
C38 C39 C42 119.6(4) . . ?
C40 C39 C42 121.3(4) . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.1(4) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O10 C42 O9 125.8(4) . . ?
O10 C42 C39 119.9(4) . . ?
O9 C42 C39 114.3(4) . . ?
N12 C101 N11 112.2(4) . . ?
N12 C101 H101 123.9 . . ?
N11 C101 H101 123.9 . . ?
C103 C102 N12 109.3(4) . . ?
C103 C102 H102 125.3 . . ?
N12 C102 H102 125.3 . . ?
C102 C103 N11 107.1(4) . . ?
C102 C103 H103 126.5 . . ?
N11 C103 H103 126.5 . . ?
N22 C201 N21 111.3(4) . . ?
N22 C201 H201 124.4 . . ?
N21 C201 H201 124.4 . . ?
C203 C202 N22 109.8(4) . . ?
C203 C202 H202 125.1 . . ?
N22 C202 H202 125.1 . . ?
C202 C203 N21 106.4(4) . . ?
C202 C203 H203 126.8 . . ?
N21 C203 H203 126.8 . . ?
N32 C301 N31 111.0(3) . . ?
N32 C301 H301 124.5 . . ?
N31 C301 H301 124.5 . . ?
C303 C302 N32 109.7(4) . . ?
C303 C302 H302 125.1 . . ?
N32 C302 H302 125.1 . . ?
C302 C303 N31 105.9(3) . . ?
C302 C303 H303 127.1 . . ?
N31 C303 H303 127.1 . . ?
N42 C401 N41 110.6(3) . . ?
N42 C401 H401 124.7 . . ?
N41 C401 H401 124.7 . . ?
C403 C402 N42 109.8(4) . . ?
C403 C402 H402 125.1 . . ?
N42 C402 H402 125.1 . . ?
C402 C403 N41 106.0(4) . . ?
C402 C403 H403 127.0 . . ?
N41 C403 H403 127.0 . . ?
C101 N11 C103 106.0(4) . . ?
C101 N11 C2 129.2(3) . . ?
C103 N11 C2 124.7(4) . . ?
C101 N12 C102 105.3(4) . . ?
C101 N12 Zn2 135.0(3) . . ?
C102 N12 Zn2 119.7(3) . . ?
C201 N21 C203 106.8(3) . . ?
C201 N21 C6 128.1(3) . . ?
C203 N21 C6 124.9(3) . . ?
C201 N22 C202 105.6(3) . . ?
C201 N22 Zn2 130.6(3) . 4_565 ?
C202 N22 Zn2 123.4(3) . 4_565 ?
C301 N31 C303 107.4(3) . . ?
C301 N31 C11 125.0(3) . . ?
C303 N31 C11 127.2(3) . . ?
C301 N32 C302 106.0(3) . . ?
C301 N32 Zn1 122.6(3) . 1_465 ?
C302 N32 Zn1 130.8(3) . 1_465 ?
C401 N41 C403 107.5(3) . . ?
C401 N41 C9 127.1(3) . . ?
C403 N41 C9 125.3(3) . . ?
C401 N42 C402 106.1(3) . . ?
C401 N42 Zn1 129.8(3) . 4_466 ?
C402 N42 Zn1 121.7(3) . 4_466 ?
C13 O2 Zn2 116.4(3) . . ?
C27 O5 Zn1 111.6(3) . . ?
C28 O7 Zn2 119.8(3) . . ?
C42 O9 Zn1 135.8(3) . 1_566 ?

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
C6 C1 C2 C3 1.2(6) . . . . ?
C6 C1 C2 N11 179.3(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
N11 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 C7 175.7(4) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C7 C4 C5 C6 -174.8(4) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C4 C5 C6 N21 174.7(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C1 C6 N21 -176.0(4) . . . . ?
C5 C4 C7 C12 -40.3(6) . . . . ?
C3 C4 C7 C12 143.4(4) . . . . ?
C5 C4 C7 C8 137.6(4) . . . . ?
C3 C4 C7 C8 -38.7(5) . . . . ?
C12 C7 C8 C9 0.2(6) . . . . ?
C4 C7 C8 C9 -177.7(4) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C7 C8 C9 N41 178.9(4) . . . . ?
C8 C9 C10 C11 2.5(6) . . . . ?
N41 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C9 C10 C11 N31 -179.0(3) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
N31 C11 C12 C7 177.4(3) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C4 C7 C12 C11 178.4(4) . . . . ?
O1 C13 C14 C19 161.5(5) . . . . ?
O2 C13 C14 C19 -20.2(7) . . . . ?
O1 C13 C14 C15 -20.8(7) . . . . ?
O2 C13 C14 C15 157.5(5) . . . . ?
C19 C14 C15 C16 0.8(8) . . . . ?
C13 C14 C15 C16 -176.9(5) . . . . ?
C14 C15 C16 C17 -3.2(8) . . . . ?
C15 C16 C17 C18 2.4(8) . . . . ?
C15 C16 C17 C20 -179.8(5) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C20 C17 C18 C19 -177.0(5) . . . . ?
C15 C14 C19 C18 2.3(8) . . . . ?
C13 C14 C19 C18 -180.0(5) . . . . ?
C17 C18 C19 C14 -3.0(8) . . . . ?
C16 C17 C20 O3 -43.7(7) . . . . ?
C18 C17 C20 O3 134.0(6) . . . . ?
C16 C17 C20 C21 135.1(5) . . . . ?
C18 C17 C20 C21 -47.2(7) . . . . ?
O3 C20 C21 C22 -19.7(8) . . . . ?
C17 C20 C21 C22 161.5(5) . . . . ?
O3 C20 C21 C26 155.5(5) . . . . ?
C17 C20 C21 C26 -23.3(7) . . . . ?
C26 C21 C22 C23 0.7(8) . . . . ?
C20 C21 C22 C23 176.1(5) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C27 -174.7(5) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C27 C24 C25 C26 176.3(4) . . . . ?
C22 C21 C26 C25 0.8(8) . . . . ?
C20 C21 C26 C25 -174.4(5) . . . . ?
C24 C25 C26 C21 -1.5(8) . . . . ?
C23 C24 C27 O4 -9.2(7) . . . . ?
C25 C24 C27 O4 175.2(5) . . . . ?
C23 C24 C27 O5 168.8(4) . . . . ?
C25 C24 C27 O5 -6.7(6) . . . . ?
O6 C28 C29 C30 21.7(6) . . . . ?
O7 C28 C29 C30 -159.6(4) . . . . ?
O6 C28 C29 C34 -155.1(4) . . . . ?
O7 C28 C29 C34 23.6(6) . . . . ?
C34 C29 C30 C31 -1.1(7) . . . . ?
C28 C29 C30 C31 -177.9(4) . . . . ?
C29 C30 C31 C32 2.6(7) . . . . ?
C30 C31 C32 C33 -1.2(7) . . . . ?
C30 C31 C32 C35 176.4(4) . . . . ?
C31 C32 C33 C34 -1.7(7) . . . . ?
C35 C32 C33 C34 -179.4(4) . . . . ?
C32 C33 C34 C29 3.3(7) . . . . ?
C30 C29 C34 C33 -1.9(6) . . . . ?
C28 C29 C34 C33 175.0(4) . . . . ?
C31 C32 C35 O8 -155.3(5) . . . . ?
C33 C32 C35 O8 22.3(7) . . . . ?
C31 C32 C35 C36 26.0(6) . . . . ?
C33 C32 C35 C36 -156.3(4) . . . . ?
O8 C35 C36 C41 47.9(7) . . . . ?
C32 C35 C36 C41 -133.5(5) . . . . ?
O8 C35 C36 C37 -128.2(5) . . . . ?
C32 C35 C36 C37 50.5(6) . . . . ?
C41 C36 C37 C38 -2.3(7) . . . . ?
C35 C36 C37 C38 173.8(4) . . . . ?
C36 C37 C38 C39 3.7(7) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C37 C38 C39 C42 -179.9(4) . . . . ?
C38 C39 C40 C41 -4.0(7) . . . . ?
C42 C39 C40 C41 175.4(4) . . . . ?
C37 C36 C41 C40 -2.2(7) . . . . ?
C35 C36 C41 C40 -178.3(4) . . . . ?
C39 C40 C41 C36 5.4(7) . . . . ?
C38 C39 C42 O10 -154.2(4) . . . . ?
C40 C39 C42 O10 26.4(6) . . . . ?
C38 C39 C42 O9 24.0(6) . . . . ?
C40 C39 C42 O9 -155.5(4) . . . . ?
N12 C102 C103 N11 1.4(8) . . . . ?
N22 C202 C203 N21 -1.1(5) . . . . ?
N32 C302 C303 N31 0.0(5) . . . . ?
N42 C402 C403 N41 -0.1(5) . . . . ?
N12 C101 N11 C103 3.0(6) . . . . ?
N12 C101 N11 C2 -175.2(4) . . . . ?
C102 C103 N11 C101 -2.6(7) . . . . ?
C102 C103 N11 C2 175.7(5) . . . . ?
C3 C2 N11 C101 164.8(4) . . . . ?
C1 C2 N11 C101 -13.3(7) . . . . ?
C3 C2 N11 C103 -13.1(7) . . . . ?
C1 C2 N11 C103 168.7(5) . . . . ?
N11 C101 N12 C102 -2.2(6) . . . . ?
N11 C101 N12 Zn2 -179.4(3) . . . . ?
C103 C102 N12 C101 0.4(7) . . . . ?
C103 C102 N12 Zn2 178.2(5) . . . . ?
N22 C201 N21 C203 -0.3(5) . . . . ?
N22 C201 N21 C6 175.4(4) . . . . ?
C202 C203 N21 C201 0.9(5) . . . . ?
C202 C203 N21 C6 -175.0(4) . . . . ?
C5 C6 N21 C201 151.2(4) . . . . ?
C1 C6 N21 C201 -33.1(6) . . . . ?
C5 C6 N21 C203 -33.8(6) . . . . ?
C1 C6 N21 C203 141.9(4) . . . . ?
N21 C201 N22 C202 -0.4(5) . . . . ?
N21 C201 N22 Zn2 -173.2(3) . . . 4_565 ?
C203 C202 N22 C201 0.9(5) . . . . ?
C203 C202 N22 Zn2 174.5(3) . . . 4_565 ?
N32 C301 N31 C303 -0.5(5) . . . . ?
N32 C301 N31 C11 173.1(3) . . . . ?
C302 C303 N31 C301 0.3(5) . . . . ?
C302 C303 N31 C11 -173.2(4) . . . . ?
C12 C11 N31 C301 159.3(4) . . . . ?
C10 C11 N31 C301 -23.3(6) . . . . ?
C12 C11 N31 C303 -28.4(6) . . . . ?
C10 C11 N31 C303 149.1(4) . . . . ?
N31 C301 N32 C302 0.5(5) . . . . ?
N31 C301 N32 Zn1 -171.1(3) . . . 1_465 ?
C303 C302 N32 C301 -0.3(5) . . . . ?
C303 C302 N32 Zn1 170.3(3) . . . 1_465 ?
N42 C401 N41 C403 -0.4(5) . . . . ?
N42 C401 N41 C9 175.6(4) . . . . ?
C402 C403 N41 C401 0.3(5) . . . . ?
C402 C403 N41 C9 -175.8(4) . . . . ?
C10 C9 N41 C401 -140.9(4) . . . . ?
C8 C9 N41 C401 38.5(6) . . . . ?
C10 C9 N41 C403 34.5(6) . . . . ?
C8 C9 N41 C403 -146.2(4) . . . . ?
N41 C401 N42 C402 0.3(5) . . . . ?
N41 C401 N42 Zn1 -161.7(3) . . . 4_466 ?
C403 C402 N42 C401 -0.1(5) . . . . ?
C403 C402 N42 Zn1 163.7(3) . . . 4_466 ?
O1 C13 O2 Zn2 3.0(7) . . . . ?
C14 C13 O2 Zn2 -175.2(3) . . . . ?
O4 C27 O5 Zn1 12.9(6) . . . . ?
C24 C27 O5 Zn1 -165.1(3) . . . . ?
O6 C28 O7 Zn2 11.3(6) . . . . ?
C29 C28 O7 Zn2 -167.3(3) . . . . ?
O10 C42 O9 Zn1 5.5(8) . . . 1_566 ?
C39 C42 O9 Zn1 -172.4(3) . . . 1_566 ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.071

