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

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

data_C36H46Co3N16O14
_database_code_depnum_ccdc_archive 'CCDC 2127173'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-23 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         'C53 H46 Co3 N16 O14'
_chemical_formula_sum            'C53 H46 Co3 N16 O14'
_chemical_formula_weight         1307.85

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.9125(15)
_cell_length_b                   26.8494(13)
_cell_length_c                   10.1473(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.654(4)
_cell_angle_gamma                90
_cell_volume                     7537.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.114
_cell_measurement_theta_max      27.480

_exptl_crystal_description       column
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29764
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8584
_reflns_number_gt                7891
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+3.3355P] 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         8584
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Co1 Co 0.24915(2) 0.25523(2) 0.26999(2) 0.03137(9) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.07948(2) 0.750000 0.02848(10) Uani 1 2 d S T P . .
O1 O 0.19563(6) 0.25899(5) 0.38720(14) 0.0421(4) Uani 1 1 d . . . . .
O2 O 0.19142(6) 0.23525(6) 0.59514(14) 0.0475(4) Uani 1 1 d . . . . .
O3 O 0.00856(5) 0.09808(6) 0.55489(14) 0.0403(3) Uani 1 1 d . . . . .
O4 O 0.05626(5) 0.13611(6) 0.71167(14) 0.0420(3) Uani 1 1 d . . . . .
O5 O 0.20157(5) 0.24705(5) 0.09310(13) 0.0364(3) Uani 1 1 d . . . . .
O6 O 0.20158(5) 0.24341(6) -0.12650(13) 0.0405(3) Uani 1 1 d . . . . .
N1 N 0.25157(7) 0.17532(6) 0.28230(17) 0.0415(4) Uani 1 1 d . . . . .
N2 N 0.24038(7) 0.09496(6) 0.24102(19) 0.0441(4) Uani 1 1 d . . . . .
N3 N 0.25675(7) -0.16519(6) 0.25114(18) 0.0443(4) Uani 1 1 d . . . . .
N4 N 0.24339(8) -0.08492(7) 0.2231(2) 0.0610(6) Uani 1 1 d . . . . .
N5 N 0.12553(6) 0.00703(6) -0.08028(17) 0.0369(4) Uani 1 1 d . . . . .
N6 N 0.05706(6) 0.03154(6) -0.19544(16) 0.0355(4) Uani 1 1 d . . . . .
N7 N 0.07653(7) 0.13912(8) 0.12585(17) 0.0537(5) Uani 1 1 d . . . . .
H7A H 0.045744 0.137990 0.098427 0.064 Uiso 1 1 d R U . . .
H7B H 0.089642 0.159876 0.075805 0.064 Uiso 1 1 d R U . . .
C1 C 0.17769(7) 0.23422(7) 0.47307(19) 0.0331(4) Uani 1 1 d . . . . .
C2 C 0.13552(7) 0.20075(7) 0.42986(18) 0.0316(4) Uani 1 1 d . . . . .
C3 C 0.12316(7) 0.18838(7) 0.29660(19) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.140262 0.202238 0.233007 0.042 Uiso 1 1 calc R U . . .
C4 C 0.08538(7) 0.15541(8) 0.25745(19) 0.0375(4) Uani 1 1 d . . . . .
C5 C 0.05962(7) 0.13626(8) 0.3539(2) 0.0381(5) Uani 1 1 d . . . . .
H5 H 0.034098 0.114502 0.328821 0.046 Uiso 1 1 calc R U . . .
C6 C 0.07115(7) 0.14891(7) 0.48707(19) 0.0332(4) Uani 1 1 d . . . . .
C7 C 0.10957(7) 0.18088(7) 0.52523(19) 0.0339(4) Uani 1 1 d . . . . .
H7 H 0.117938 0.188993 0.614422 0.041 Uiso 1 1 calc R U . . .
C8 C 0.04406(7) 0.12691(7) 0.5904(2) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.27439(11) 0.14867(9) 0.3863(3) 0.0614(7) Uani 1 1 d . . . . .
H9 H 0.291975 0.162418 0.461905 0.074 Uiso 1 1 calc R U . . .
C10 C 0.26780(11) 0.09918(9) 0.3640(3) 0.0687(8) Uani 1 1 d . . . . .
H10 H 0.279429 0.073304 0.420260 0.082 Uiso 1 1 calc R U . . .
C11 C 0.23093(8) 0.14212(7) 0.1977(2) 0.0423(5) Uani 1 1 d . . . . .
H11 H 0.212120 0.150075 0.117838 0.051 Uiso 1 1 calc R U . . .
C12 C 0.22233(8) 0.04996(7) 0.1788(2) 0.0415(5) Uani 1 1 d . . . . .
C13 C 0.24171(8) 0.00513(8) 0.2286(2) 0.0467(6) Uani 1 1 d . . . . .
H13 H 0.266934 0.004620 0.298401 0.056 Uiso 1 1 calc R U . . .
C14 C 0.22279(8) -0.03889(8) 0.1724(3) 0.0491(6) Uani 1 1 d . . . . .
C15 C 0.18408(8) -0.03900(7) 0.0711(2) 0.0479(6) Uani 1 1 d . . . . .
H15 H 0.170605 -0.068787 0.037274 0.057 Uiso 1 1 calc R U . . .
C16 C 0.16600(7) 0.00633(7) 0.0217(2) 0.0382(5) Uani 1 1 d . . . . .
C17 C 0.18482(8) 0.05101(7) 0.0736(2) 0.0410(5) Uani 1 1 d . . . . .
H17 H 0.172622 0.081176 0.038762 0.049 Uiso 1 1 calc R U . . .
C18 C 0.22879(8) -0.13079(7) 0.1939(2) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.200702 -0.137870 0.136863 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2822(3) -0.1395(2) 0.3625(8) 0.052(2) Uani 0.472(11) 1 d . . P A 1
H19 H 0.302302 -0.154314 0.431886 0.062 Uiso 0.472(11) 1 calc R U P A 1
C19' C 0.2995(3) -0.1413(2) 0.2798(12) 0.080(3) Uani 0.528(11) 1 d . . P A 2
H19' H 0.328741 -0.157006 0.308316 0.096 Uiso 0.528(11) 1 calc R U P A 2
C20 C 0.2724(3) -0.0903(2) 0.3513(8) 0.059(2) Uani 0.472(11) 1 d . . P A 1
H20 H 0.282145 -0.065375 0.412659 0.071 Uiso 0.472(11) 1 calc R U P A 1
C20' C 0.2941(3) -0.0919(2) 0.2617(13) 0.095(4) Uani 0.528(11) 1 d . . P A 2
H20' H 0.318130 -0.067644 0.272051 0.114 Uiso 0.528(11) 1 calc R U P A 2
C21 C 0.09049(7) 0.04179(7) -0.0955(2) 0.0401(5) Uani 1 1 d . . . . .
H21 H 0.090025 0.069756 -0.041609 0.048 Uiso 1 1 calc R U . . .
C22 C 0.11316(8) -0.02777(8) -0.1784(2) 0.0486(6) Uani 1 1 d . . . . .
H22 H 0.130255 -0.056465 -0.193667 0.058 Uiso 1 1 calc R U . . .
C23 C 0.07142(8) -0.01210(8) -0.2481(2) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.054834 -0.028467 -0.321115 0.057 Uiso 1 1 calc R U . . .
C24 C 0.22208(7) 0.24729(7) -0.00946(19) 0.0322(4) 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 O2 2.0212(15) 7_556 ?
Co1 O1 2.0322(15) . ?
Co1 O5 2.0972(14) . ?
Co1 O6 2.1319(15) 7 ?
Co1 N1 2.1497(17) . ?
Co1 N3 2.1517(17) 4 ?
Co2 N6 2.0652(16) 2 ?
Co2 N6 2.0652(16) 1_556 ?
Co2 O3 2.0862(14) 2_556 ?
Co2 O3 2.0862(14) . ?
Co2 O4 2.2564(14) 2_556 ?
Co2 O4 2.2564(14) . ?
Co2 C8 2.5072(19) 2_556 ?
Co2 C8 2.5072(19) . ?
O1 C1 1.253(2) . ?
O2 C1 1.247(2) . ?
O3 C8 1.271(2) . ?
O4 C8 1.257(2) . ?
O5 C24 1.253(2) . ?
O6 C24 1.252(2) . ?
N1 C11 1.316(3) . ?
N1 C9 1.361(3) . ?
N2 C11 1.355(3) . ?
N2 C10 1.379(3) . ?
N2 C12 1.424(3) . ?
N3 C18 1.296(3) . ?
N3 C19' 1.351(7) . ?
N3 C19 1.429(6) . ?
N4 C18 1.319(3) . ?
N4 C14 1.430(3) . ?
N4 C20' 1.431(7) . ?
N4 C20 1.445(6) . ?
N5 C21 1.346(2) . ?
N5 C22 1.376(3) . ?
N5 C16 1.427(3) . ?
N6 C21 1.313(3) . ?
N6 C23 1.370(3) . ?
N7 C4 1.396(2) . ?
N7 H7A 0.8679 . ?
N7 H7B 0.8671 . ?
C1 C2 1.499(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(3) . ?
C6 C8 1.494(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.356(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 C17 1.393(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.350(8) . ?
C19 H19 0.9300 . ?
C19' C20' 1.345(7) . ?
C19' H19' 0.9300 . ?
C20 H20 0.9300 . ?
C20' H20' 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.347(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C24 1.552(4) 7 ?

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 Co1 O1 101.44(6) 7_556 . ?
O2 Co1 O5 164.10(6) 7_556 . ?
O1 Co1 O5 94.31(6) . . ?
O2 Co1 O6 85.09(6) 7_556 7 ?
O1 Co1 O6 171.93(6) . 7 ?
O5 Co1 O6 79.04(5) . 7 ?
O2 Co1 N1 94.03(7) 7_556 . ?
O1 Co1 N1 92.04(7) . . ?
O5 Co1 N1 87.52(6) . . ?
O6 Co1 N1 92.22(6) 7 . ?
O2 Co1 N3 89.25(7) 7_556 4 ?
O1 Co1 N3 87.50(7) . 4 ?
O5 Co1 N3 89.27(6) . 4 ?
O6 Co1 N3 87.86(7) 7 4 ?
N1 Co1 N3 176.72(7) . 4 ?
N6 Co2 N6 102.89(9) 2 1_556 ?
N6 Co2 O3 102.82(6) 2 2_556 ?
N6 Co2 O3 94.39(6) 1_556 2_556 ?
N6 Co2 O3 94.39(6) 2 . ?
N6 Co2 O3 102.82(6) 1_556 . ?
O3 Co2 O3 152.30(9) 2_556 . ?
N6 Co2 O4 86.36(6) 2 2_556 ?
N6 Co2 O4 154.60(6) 1_556 2_556 ?
O3 Co2 O4 60.32(5) 2_556 2_556 ?
O3 Co2 O4 99.94(6) . 2_556 ?
N6 Co2 O4 154.60(6) 2 . ?
N6 Co2 O4 86.36(6) 1_556 . ?
O3 Co2 O4 99.94(6) 2_556 . ?
O3 Co2 O4 60.32(5) . . ?
O4 Co2 O4 95.29(8) 2_556 . ?
N6 Co2 C8 93.59(6) 2 2_556 ?
N6 Co2 C8 124.79(6) 1_556 2_556 ?
O3 Co2 C8 30.40(6) 2_556 2_556 ?
O3 Co2 C8 128.27(6) . 2_556 ?
O4 Co2 C8 30.00(5) 2_556 2_556 ?
O4 Co2 C8 100.47(6) . 2_556 ?
N6 Co2 C8 124.79(6) 2 . ?
N6 Co2 C8 93.59(6) 1_556 . ?
O3 Co2 C8 128.27(6) 2_556 . ?
O3 Co2 C8 30.41(6) . . ?
O4 Co2 C8 100.47(6) 2_556 . ?
O4 Co2 C8 30.00(5) . . ?
C8 Co2 C8 118.96(9) 2_556 . ?
C1 O1 Co1 140.70(15) . . ?
C1 O2 Co1 142.30(14) . 7_556 ?
C8 O3 Co2 93.43(12) . . ?
C8 O4 Co2 86.12(11) . . ?
C24 O5 Co1 113.77(13) . . ?
C24 O6 Co1 113.05(13) . 7 ?
C11 N1 C9 105.60(18) . . ?
C11 N1 Co1 129.08(14) . . ?
C9 N1 Co1 125.28(14) . . ?
C11 N2 C10 106.10(18) . . ?
C11 N2 C12 127.39(18) . . ?
C10 N2 C12 126.30(18) . . ?
C18 N3 C19' 102.7(3) . . ?
C18 N3 C19 102.5(3) . . ?
C18 N3 Co1 129.03(15) . 4_545 ?
C19 N3 Co1 125.6(2) . 4_545 ?
C18 N4 C14 129.0(2) . . ?
C18 N4 C20' 101.8(3) . . ?
C14 N4 C20' 123.2(3) . . ?
C18 N4 C20 103.2(3) . . ?
C14 N4 C20 124.1(3) . . ?
C21 N5 C22 106.23(17) . . ?
C21 N5 C16 125.83(17) . . ?
C22 N5 C16 127.90(17) . . ?
C21 N6 C23 105.41(17) . . ?
C21 N6 Co2 121.33(13) . 1_554 ?
C23 N6 Co2 133.15(14) . 1_554 ?
C4 N7 H7A 111.0 . . ?
C4 N7 H7B 108.9 . . ?
H7A N7 H7B 108.2 . . ?
O2 C1 O1 125.50(18) . . ?
O2 C1 C2 115.42(17) . . ?
O1 C1 C2 119.07(17) . . ?
C7 C2 C3 120.03(17) . . ?
C7 C2 C1 119.21(17) . . ?
C3 C2 C1 120.73(17) . . ?
C2 C3 C4 120.61(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.54(18) . . ?
C5 C4 N7 121.09(18) . . ?
C3 C4 N7 120.17(18) . . ?
C4 C5 C6 121.37(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.55(18) . . ?
C7 C6 C8 119.55(17) . . ?
C5 C6 C8 120.85(17) . . ?
C6 C7 C2 119.87(17) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 119.79(18) . . ?
O4 C8 C6 120.87(17) . . ?
O3 C8 C6 119.33(18) . . ?
O4 C8 Co2 63.88(10) . . ?
O3 C8 Co2 56.16(10) . . ?
C6 C8 Co2 172.68(15) . . ?
C10 C9 N1 110.2(2) . . ?
C10 C9 H9 124.9 . . ?
N1 C9 H9 124.9 . . ?
C9 C10 N2 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
N2 C10 H10 126.9 . . ?
N1 C11 N2 111.84(19) . . ?
N1 C11 H11 124.1 . . ?
N2 C11 H11 124.1 . . ?
C13 C12 C17 120.90(19) . . ?
C13 C12 N2 118.50(19) . . ?
C17 C12 N2 120.55(18) . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 121.51(19) . . ?
C13 C14 N4 118.41(19) . . ?
C15 C14 N4 120.06(19) . . ?
C16 C15 C14 118.43(19) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 N5 119.19(17) . . ?
C15 C16 N5 119.27(18) . . ?
C16 C17 C12 118.83(18) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
N3 C18 N4 114.5(2) . . ?
N3 C18 H18 122.7 . . ?
N4 C18 H18 122.7 . . ?
C20 C19 N3 109.4(4) . . ?
C20 C19 H19 125.3 . . ?
N3 C19 H19 125.3 . . ?
C20' C19' N3 111.1(5) . . ?
C20' C19' H19' 124.5 . . ?
N3 C19' H19' 124.5 . . ?
C19 C20 N4 104.9(5) . . ?
C19 C20 H20 127.6 . . ?
N4 C20 H20 127.6 . . ?
C19' C20' N4 104.7(5) . . ?
C19' C20' H20' 127.6 . . ?
N4 C20' H20' 127.6 . . ?
N6 C21 N5 111.99(17) . . ?
N6 C21 H21 124.0 . . ?
N5 C21 H21 124.0 . . ?
C23 C22 N5 106.50(18) . . ?
C23 C22 H22 126.7 . . ?
N5 C22 H22 126.7 . . ?
C22 C23 N6 109.87(19) . . ?
C22 C23 H23 125.1 . . ?
N6 C23 H23 125.1 . . ?
O6 C24 O5 125.87(19) . . ?
O6 C24 C24 116.7(2) . 7 ?
O5 C24 C24 117.4(2) . 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 -31.7(4) 7_556 . . . ?
Co1 O2 C1 C2 149.48(18) 7_556 . . . ?
Co1 O1 C1 O2 87.8(3) . . . . ?
Co1 O1 C1 C2 -93.4(2) . . . . ?
O2 C1 C2 C7 11.5(3) . . . . ?
O1 C1 C2 C7 -167.45(19) . . . . ?
O2 C1 C2 C3 -166.7(2) . . . . ?
O1 C1 C2 C3 14.4(3) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 176.96(19) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C2 C3 C4 N7 -173.2(2) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
N7 C4 C5 C6 174.1(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C8 -178.23(19) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C8 C6 C7 C2 178.79(18) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 -178.49(18) . . . . ?
Co2 O4 C8 O3 5.54(18) . . . . ?
Co2 O4 C8 C6 -173.67(17) . . . . ?
Co2 O3 C8 O4 -6.0(2) . . . . ?
Co2 O3 C8 C6 173.23(16) . . . . ?
C7 C6 C8 O4 -1.6(3) . . . . ?
C5 C6 C8 O4 175.88(19) . . . . ?
C7 C6 C8 O3 179.22(18) . . . . ?
C5 C6 C8 O3 -3.3(3) . . . . ?
C11 N1 C9 C10 0.5(3) . . . . ?
Co1 N1 C9 C10 178.3(2) . . . . ?
N1 C9 C10 N2 0.7(4) . . . . ?
C11 N2 C10 C9 -1.6(3) . . . . ?
C12 N2 C10 C9 -176.5(2) . . . . ?
C9 N1 C11 N2 -1.5(3) . . . . ?
Co1 N1 C11 N2 -179.24(15) . . . . ?
C10 N2 C11 N1 2.0(3) . . . . ?
C12 N2 C11 N1 176.9(2) . . . . ?
C11 N2 C12 C13 170.8(2) . . . . ?
C10 N2 C12 C13 -15.3(4) . . . . ?
C11 N2 C12 C17 -11.6(4) . . . . ?
C10 N2 C12 C17 162.3(3) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
N2 C12 C13 C14 177.1(2) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C12 C13 C14 N4 179.2(2) . . . . ?
C18 N4 C14 C13 173.3(3) . . . . ?
C20' N4 C14 C13 -39.1(8) . . . . ?
C20 N4 C14 C13 18.8(6) . . . . ?
C18 N4 C14 C15 -5.3(5) . . . . ?
C20' N4 C14 C15 142.2(7) . . . . ?
C20 N4 C14 C15 -159.8(5) . . . . ?
C13 C14 C15 C16 3.3(4) . . . . ?
N4 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C14 C15 C16 N5 -178.6(2) . . . . ?
C21 N5 C16 C17 -30.6(3) . . . . ?
C22 N5 C16 C17 152.2(2) . . . . ?
C21 N5 C16 C15 146.3(2) . . . . ?
C22 N5 C16 C15 -30.9(3) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
N5 C16 C17 C12 176.0(2) . . . . ?
C13 C12 C17 C16 2.0(4) . . . . ?
N2 C12 C17 C16 -175.6(2) . . . . ?
C19' N3 C18 N4 -22.4(6) . . . . ?
C19 N3 C18 N4 21.8(5) . . . . ?
Co1 N3 C18 N4 -177.04(18) 4_545 . . . ?
C14 N4 C18 N3 176.3(3) . . . . ?
C20' N4 C18 N3 23.6(7) . . . . ?
C20 N4 C18 N3 -25.2(5) . . . . ?
C18 N3 C19 C20 -9.0(6) . . . . ?
Co1 N3 C19 C20 -171.0(4) 4_545 . . . ?
C18 N3 C19' C20' 11.2(8) . . . . ?
Co1 N3 C19' C20' 167.8(6) 4_545 . . . ?
N3 C19 C20 N4 -5.1(7) . . . . ?
C18 N4 C20 C19 17.0(6) . . . . ?
C14 N4 C20 C19 176.9(4) . . . . ?
N3 C19' C20' N4 2.2(10) . . . . ?
C18 N4 C20' C19' -14.3(8) . . . . ?
C14 N4 C20' C19' -169.1(5) . . . . ?
C23 N6 C21 N5 -0.3(3) . . . . ?
Co2 N6 C21 N5 -177.11(14) 1_554 . . . ?
C22 N5 C21 N6 0.1(3) . . . . ?
C16 N5 C21 N6 -177.64(19) . . . . ?
C21 N5 C22 C23 0.3(3) . . . . ?
C16 N5 C22 C23 177.9(2) . . . . ?
N5 C22 C23 N6 -0.5(3) . . . . ?
C21 N6 C23 C22 0.5(3) . . . . ?
Co2 N6 C23 C22 176.72(17) 1_554 . . . ?
Co1 O6 C24 O5 -179.28(15) 7 . . . ?
Co1 O6 C24 C24 0.5(3) 7 . . 7 ?
Co1 O5 C24 O6 -179.41(15) . . . . ?
Co1 O5 C24 C24 0.8(3) . . . 7 ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_C46H56Co3N14O14
_database_code_depnum_ccdc_archive 'CCDC 2127174'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-23 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         'C46 H56 Co3 N14 O14'
_chemical_formula_sum            'C46 H56 Co3 N14 O14'
_chemical_formula_weight         1205.83

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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                   11.0686(4)
_cell_length_b                   15.4778(4)
_cell_length_c                   17.4148(2)
_cell_angle_alpha                64.292(4)
_cell_angle_beta                 81.548(7)
_cell_angle_gamma                89.247(7)
_cell_volume                     2654.66(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7269
_cell_measurement_theta_min      2.1049
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.004
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            30570
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11988
_reflns_number_gt                10486
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+1.5725P] 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         11988
_refine_ls_number_parameters     534
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.029
_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
Co1 Co 0.30475(3) 0.15440(3) 0.34878(2) 0.02674(12) Uani 1 1 d . . . . .
Co2 Co 0.17844(3) 0.37343(3) 0.22817(2) 0.02837(12) Uani 1 1 d . . . . .
Co3 Co 0.44856(3) 0.35920(3) 0.28300(2) 0.02782(12) Uani 1 1 d . . . . .
O1 O 0.04976(18) 0.25991(15) 0.27167(14) 0.0351(5) Uani 1 1 d . . . . .
O2 O 0.12713(18) 0.11887(15) 0.34625(15) 0.0377(5) Uani 1 1 d . . . . .
O3 O -0.39931(19) 0.28965(15) 0.30243(15) 0.0374(5) Uani 1 1 d . . . . .
O4 O -0.51918(19) 0.15942(17) 0.39062(15) 0.0402(5) Uani 1 1 d . . . . .
O5 O 0.29354(19) 0.33681(16) 0.14127(14) 0.0356(5) Uani 1 1 d . . . . .
O6 O 0.3975(2) 0.2164(2) 0.22417(16) 0.0585(8) Uani 1 1 d . . . . .
O7 O 0.5147(2) 0.53940(15) -0.16173(14) 0.0357(5) Uani 1 1 d . . . . .
O8 O 0.7043(2) 0.50341(16) -0.19226(15) 0.0423(5) Uani 1 1 d . . . . .
O9 O 0.28232(18) 0.29747(13) 0.32842(12) 0.0284(4) Uani 1 1 d . . . . .
O10 O 0.0794(2) 0.4489(2) 0.12801(17) 0.0542(7) Uani 1 1 d . . . . .
N1 N -0.2443(2) -0.10965(17) 0.51082(16) 0.0311(5) Uani 1 1 d . . . . .
H1A H -0.175055 -0.137901 0.505652 0.037 Uiso 1 1 calc R U . . .
H1B H -0.299933 -0.134358 0.492739 0.037 Uiso 1 1 calc R U . . .
N3 N 0.3530(2) 0.01801(18) 0.35602(17) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.3621(2) -0.13721(19) 0.39287(18) 0.0382(6) Uani 1 1 d . . . . .
N5 N 0.4231(2) -0.4467(2) 0.39164(19) 0.0389(6) Uani 1 1 d . . . . .
N6 N 0.4668(2) -0.55545(19) 0.34425(18) 0.0370(6) Uani 1 1 d . . . . .
N7 N 0.0830(3) -0.4101(2) 0.58321(19) 0.0421(7) Uani 1 1 d . . . . .
N8 N -0.0647(2) -0.42086(19) 0.68773(18) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.0405(2) 0.1729(2) 0.32178(18) 0.0273(6) Uani 1 1 d . . . . .
C2 C -0.0883(2) 0.1278(2) 0.35936(18) 0.0270(5) Uani 1 1 d . . . . .
C3 C -0.1877(3) 0.1838(2) 0.33740(19) 0.0298(6) Uani 1 1 d . . . . .
H3 H -0.175730 0.248125 0.297975 0.036 Uiso 1 1 calc R U . . .
C4 C -0.3059(2) 0.1431(2) 0.37476(18) 0.0277(6) Uani 1 1 d . . . . .
C5 C -0.3226(2) 0.0462(2) 0.43212(18) 0.0286(6) Uani 1 1 d . . . . .
H5 H -0.401291 0.019150 0.457488 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2238(3) -0.01023(19) 0.45180(18) 0.0282(6) Uani 1 1 d . . . . .
C7 C -0.1057(3) 0.0307(2) 0.41648(18) 0.0287(6) Uani 1 1 d . . . . .
H7 H -0.038611 -0.006550 0.430976 0.034 Uiso 1 1 calc R U . . .
C8 C -0.4161(3) 0.2013(2) 0.35476(19) 0.0296(6) Uani 1 1 d . . . . .
C9 C 0.3794(3) 0.2816(2) 0.15349(19) 0.0347(7) Uani 1 1 d . . . . .
C10 C 0.4751(3) 0.2942(2) 0.0772(2) 0.0430(8) Uani 1 1 d . . . . .
C11 C 0.5587(5) 0.2244(3) 0.0863(3) 0.0758(16) Uani 1 1 d . . . . .
H11 H 0.551358 0.168374 0.137620 0.091 Uiso 1 1 calc R U . . .
C12 C 0.6547(5) 0.2372(3) 0.0191(3) 0.0743(14) Uani 1 1 d . U . . .
C13 C 0.6651(4) 0.3209(3) -0.0559(3) 0.0585(11) Uani 1 1 d . . . . .
H13 H 0.727943 0.330283 -0.101028 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5817(3) 0.3922(2) -0.06476(19) 0.0320(6) Uani 1 1 d . . . . .
C15 C 0.4857(3) 0.3786(2) 0.00166(17) 0.0280(6) Uani 1 1 d . . . . .
H15 H 0.429488 0.425476 -0.004682 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6021(3) 0.4845(2) -0.14412(18) 0.0302(6) Uani 1 1 d . . . . .
C17 C 0.2916(3) -0.0652(2) 0.3934(2) 0.0394(7) Uani 1 1 d . . . . .
H17 H 0.209353 -0.073931 0.417500 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4699(3) -0.0009(2) 0.3296(2) 0.0397(7) Uani 1 1 d . . . . .
H18 H 0.534289 0.045054 0.300506 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4774(3) -0.0950(2) 0.3518(2) 0.0435(8) Uani 1 1 d . . . . .
H19 H 0.546344 -0.125812 0.341728 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3263(3) -0.2362(2) 0.4252(2) 0.0378(7) Uani 1 1 d . . . . .
C21 C 0.2242(3) -0.2749(2) 0.4882(2) 0.0430(8) Uani 1 1 d . . . . .
H21 H 0.181819 -0.236999 0.511245 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1854(3) -0.3700(2) 0.5168(2) 0.0395(7) Uani 1 1 d . . . . .
C23 C 0.2504(3) -0.4277(2) 0.4843(2) 0.0409(7) Uani 1 1 d . . . . .
H23 H 0.224767 -0.491667 0.503161 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3536(3) -0.3880(2) 0.4233(2) 0.0385(7) Uani 1 1 d . . . . .
C25 C 0.3927(3) -0.2922(2) 0.3925(2) 0.0404(7) Uani 1 1 d . . . . .
H25 H 0.461848 -0.266495 0.350834 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0282(3) -0.3669(2) 0.6304(2) 0.0416(8) Uani 1 1 d . . . . .
H26 H 0.052711 -0.306439 0.623552 0.050 Uiso 1 1 calc R U . . .
C27 C -0.0693(4) -0.5031(3) 0.6753(3) 0.0540(10) Uani 1 1 d . . . . .
H27 H -0.126564 -0.554417 0.706171 0.065 Uiso 1 1 calc R U . . .
C28 C 0.0208(4) -0.4984(3) 0.6122(3) 0.0606(12) Uani 1 1 d . . . . .
H28 H 0.037735 -0.544797 0.592221 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3795(3) -0.5148(2) 0.3730(2) 0.0403(7) Uani 1 1 d . . . . .
H29 H 0.296752 -0.530953 0.379778 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5734(3) -0.5131(3) 0.3457(3) 0.0498(9) Uani 1 1 d . . . . .
H30 H 0.651406 -0.528557 0.329301 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5491(3) -0.4457(3) 0.3743(3) 0.0556(10) Uani 1 1 d . . . . .
H31 H 0.605505 -0.406569 0.381066 0.067 Uiso 1 1 calc R U . . .
C32 C -0.0261(4) 0.4544(4) 0.1190(3) 0.0740(15) Uani 1 1 d . . . . .
N9 N -0.0964(6) 0.4034(4) 0.1070(4) 0.1077(17) Uani 1 1 d . U . . .
N10 N -0.1013(5) 0.5289(5) 0.1249(4) 0.116(2) Uani 1 1 d . . . . .
C35 C -0.0426(8) 0.3236(5) 0.0900(5) 0.114(2) Uani 1 1 d . . . . .
H35A H -0.084273 0.314160 0.049421 0.170 Uiso 1 1 calc R U . . .
H35B H -0.051299 0.265756 0.142977 0.170 Uiso 1 1 calc R U . . .
H35C H 0.042658 0.339420 0.066681 0.170 Uiso 1 1 calc R U . . .
C34 C -0.2183(5) 0.4290(5) 0.0907(4) 0.0973(18) Uani 1 1 d . U . . .
H34A H -0.279601 0.380091 0.131230 0.117 Uiso 1 1 calc R U . . .
H34B H -0.228430 0.443386 0.032066 0.117 Uiso 1 1 calc R U . . .
C33 C -0.2186(8) 0.5227(7) 0.1069(6) 0.131(3) Uani 1 1 d . U . . .
H33A H -0.233437 0.579099 0.056064 0.157 Uiso 1 1 calc R U . . .
H33B H -0.280363 0.515667 0.155272 0.157 Uiso 1 1 calc R U . . .
C36 C -0.0540(9) 0.6099(7) 0.1366(6) 0.140(3) Uani 1 1 d . U . . .
H36A H -0.089189 0.604696 0.192310 0.210 Uiso 1 1 calc R U . . .
H36B H -0.075429 0.669089 0.092576 0.210 Uiso 1 1 calc R U . . .
H36C H 0.033355 0.608818 0.132517 0.210 Uiso 1 1 calc R U . . .
N2 N 0.7399(5) 0.1663(4) 0.0304(4) 0.1041(16) Uani 1 1 d . U . . .
H2A H 0.799942 0.174826 -0.010097 0.125 Uiso 1 1 calc R U . . .
H2B H 0.731969 0.114328 0.077698 0.125 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 O2 2.060(2) . ?
Co1 O6 2.061(2) . ?
Co1 O9 2.1027(19) . ?
Co1 N3 2.125(3) . ?
Co1 O4 2.192(2) 1_655 ?
Co1 N1 2.229(3) 2_556 ?
Co2 O1 2.070(2) . ?
Co2 O10 2.090(2) . ?
Co2 O5 2.096(2) . ?
Co2 O8 2.122(2) 2_665 ?
Co2 O9 2.128(2) . ?
Co2 N8 2.153(3) 2_556 ?
Co3 O9 1.9717(19) . ?
Co3 O3 1.978(2) 1_655 ?
Co3 O7 1.994(2) 2_665 ?
Co3 N6 2.054(3) 1_565 ?
O1 C1 1.242(3) . ?
O2 C1 1.261(3) . ?
O3 C8 1.269(4) . ?
O4 C8 1.254(4) . ?
O5 C9 1.248(4) . ?
O6 C9 1.251(4) . ?
O7 C16 1.261(4) . ?
O8 C16 1.259(3) . ?
O10 C32 1.198(5) . ?
N1 C6 1.430(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N3 C17 1.308(4) . ?
N3 C18 1.380(4) . ?
N4 C17 1.355(4) . ?
N4 C19 1.384(4) . ?
N4 C20 1.422(4) . ?
N5 C29 1.343(4) . ?
N5 C31 1.382(5) . ?
N5 C24 1.419(4) . ?
N6 C29 1.302(4) . ?
N6 C30 1.366(4) . ?
N7 C26 1.345(4) . ?
N7 C28 1.386(4) . ?
N7 C22 1.420(4) . ?
N8 C26 1.323(4) . ?
N8 C27 1.383(5) . ?
C1 C2 1.518(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C8 1.498(4) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.514(4) . ?
C10 C11 1.384(5) . ?
C10 C15 1.385(4) . ?
C11 C12 1.406(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 N2 1.404(6) . ?
C13 C14 1.401(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 C16 1.485(4) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.339(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.380(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.349(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.346(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N9 1.216(7) . ?
C32 N10 1.443(8) . ?
N9 C34 1.435(8) . ?
N9 C35 1.488(9) . ?
N10 C33 1.394(9) . ?
N10 C36 1.469(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 C33 1.593(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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 Co1 O6 108.73(11) . . ?
O2 Co1 O9 98.27(8) . . ?
O6 Co1 O9 83.92(10) . . ?
O2 Co1 N3 88.35(9) . . ?
O6 Co1 N3 88.47(11) . . ?
O9 Co1 N3 171.20(9) . . ?
O2 Co1 O4 163.09(9) . 1_655 ?
O6 Co1 O4 86.96(10) . 1_655 ?
O9 Co1 O4 89.42(8) . 1_655 ?
N3 Co1 O4 85.74(10) . 1_655 ?
O2 Co1 N1 85.77(9) . 2_556 ?
O6 Co1 N1 164.32(12) . 2_556 ?
O9 Co1 N1 88.18(8) . 2_556 ?
N3 Co1 N1 98.14(9) . 2_556 ?
O4 Co1 N1 79.41(9) 1_655 2_556 ?
O1 Co2 O10 88.04(10) . . ?
O1 Co2 O5 97.39(9) . . ?
O10 Co2 O5 87.53(10) . . ?
O1 Co2 O8 173.05(9) . 2_665 ?
O10 Co2 O8 91.36(11) . 2_665 ?
O5 Co2 O8 89.50(9) . 2_665 ?
O1 Co2 O9 92.71(8) . . ?
O10 Co2 O9 178.93(9) . . ?
O5 Co2 O9 91.61(8) . . ?
O8 Co2 O9 87.99(9) 2_665 . ?
O1 Co2 N8 86.06(10) . 2_556 ?
O10 Co2 N8 90.96(11) . 2_556 ?
O5 Co2 N8 176.18(9) . 2_556 ?
O8 Co2 N8 87.02(9) 2_665 2_556 ?
O9 Co2 N8 89.86(10) . 2_556 ?
O9 Co3 O3 124.39(8) . 1_655 ?
O9 Co3 O7 119.39(9) . 2_665 ?
O3 Co3 O7 104.32(9) 1_655 2_665 ?
O9 Co3 N6 105.45(10) . 1_565 ?
O3 Co3 N6 100.28(10) 1_655 1_565 ?
O7 Co3 N6 97.98(10) 2_665 1_565 ?
C1 O1 Co2 137.60(19) . . ?
C1 O2 Co1 129.26(19) . . ?
C8 O3 Co3 114.22(19) . 1_455 ?
C8 O4 Co1 135.6(2) . 1_455 ?
C9 O5 Co2 130.2(2) . . ?
C9 O6 Co1 136.2(2) . . ?
C16 O7 Co3 110.16(18) . 2_665 ?
C16 O8 Co2 125.4(2) . 2_665 ?
Co3 O9 Co1 104.19(9) . . ?
Co3 O9 Co2 104.68(8) . . ?
Co1 O9 Co2 112.84(9) . . ?
C32 O10 Co2 136.5(3) . . ?
C6 N1 Co1 120.62(19) . 2_556 ?
C6 N1 H1A 107.2 . . ?
Co1 N1 H1A 107.2 2_556 . ?
C6 N1 H1B 107.2 . . ?
Co1 N1 H1B 107.2 2_556 . ?
H1A N1 H1B 106.8 . . ?
C17 N3 C18 105.3(3) . . ?
C17 N3 Co1 130.9(2) . . ?
C18 N3 Co1 123.2(2) . . ?
C17 N4 C19 106.2(3) . . ?
C17 N4 C20 127.8(3) . . ?
C19 N4 C20 126.0(3) . . ?
C29 N5 C31 106.2(3) . . ?
C29 N5 C24 126.9(3) . . ?
C31 N5 C24 126.9(3) . . ?
C29 N6 C30 105.7(3) . . ?
C29 N6 Co3 126.7(2) . 1_545 ?
C30 N6 Co3 126.2(2) . 1_545 ?
C26 N7 C28 107.0(3) . . ?
C26 N7 C22 124.9(3) . . ?
C28 N7 C22 128.1(3) . . ?
C26 N8 C27 104.8(3) . . ?
C26 N8 Co2 122.5(2) . 2_556 ?
C27 N8 Co2 132.6(2) . 2_556 ?
O1 C1 O2 126.7(3) . . ?
O1 C1 C2 116.6(2) . . ?
O2 C1 C2 116.7(2) . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 119.8(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C8 118.9(2) . . ?
C3 C4 C8 121.6(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 N1 119.2(2) . . ?
C7 C6 N1 120.9(3) . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O4 C8 O3 124.2(3) . . ?
O4 C8 C4 117.7(3) . . ?
O3 C8 C4 118.1(2) . . ?
O5 C9 O6 126.5(3) . . ?
O5 C9 C10 118.6(3) . . ?
O6 C9 C10 114.8(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 C9 119.3(3) . . ?
C15 C10 C9 120.1(3) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 N2 121.2(4) . . ?
C13 C12 C11 118.8(4) . . ?
N2 C12 C11 119.9(4) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 C16 120.9(3) . . ?
C13 C14 C16 118.5(3) . . ?
C10 C15 C14 119.1(3) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O8 C16 O7 122.8(3) . . ?
O8 C16 C14 118.8(3) . . ?
O7 C16 C14 118.4(2) . . ?
N3 C17 N4 111.9(3) . . ?
N3 C17 H17 124.0 . . ?
N4 C17 H17 124.0 . . ?
C19 C18 N3 110.2(3) . . ?
C19 C18 H18 124.9 . . ?
N3 C18 H18 124.9 . . ?
C18 C19 N4 106.3(3) . . ?
C18 C19 H19 126.8 . . ?
N4 C19 H19 126.8 . . ?
C25 C20 C21 120.8(3) . . ?
C25 C20 N4 119.5(3) . . ?
C21 C20 N4 119.7(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 N7 119.7(3) . . ?
C23 C22 N7 119.9(3) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 N5 119.2(3) . . ?
C25 C24 N5 118.7(3) . . ?
C20 C25 C24 118.4(3) . . ?
C20 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N8 C26 N7 111.9(3) . . ?
N8 C26 H26 124.1 . . ?
N7 C26 H26 124.1 . . ?
C28 C27 N8 110.6(3) . . ?
C28 C27 H27 124.7 . . ?
N8 C27 H27 124.7 . . ?
C27 C28 N7 105.7(3) . . ?
C27 C28 H28 127.2 . . ?
N7 C28 H28 127.2 . . ?
N6 C29 N5 112.1(3) . . ?
N6 C29 H29 124.0 . . ?
N5 C29 H29 124.0 . . ?
C31 C30 N6 110.0(3) . . ?
C31 C30 H30 125.0 . . ?
N6 C30 H30 125.0 . . ?
C30 C31 N5 105.9(3) . . ?
C30 C31 H31 127.0 . . ?
N5 C31 H31 127.0 . . ?
O10 C32 N9 132.5(7) . . ?
O10 C32 N10 123.8(6) . . ?
N9 C32 N10 103.6(5) . . ?
C32 N9 C34 122.7(7) . . ?
C32 N9 C35 116.5(6) . . ?
C34 N9 C35 119.5(6) . . ?
C33 N10 C32 112.8(6) . . ?
C33 N10 C36 123.4(7) . . ?
C32 N10 C36 123.4(6) . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C34 C33 97.2(5) . . ?
N9 C34 H34A 112.3 . . ?
C33 C34 H34A 112.3 . . ?
N9 C34 H34B 112.3 . . ?
C33 C34 H34B 112.3 . . ?
H34A C34 H34B 109.9 . . ?
N10 C33 C34 103.2(7) . . ?
N10 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
N10 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 N2 H2A 120.0 . . ?
C12 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

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
Co2 O1 C1 O2 -21.6(5) . . . . ?
Co2 O1 C1 C2 156.5(2) . . . . ?
Co1 O2 C1 O1 22.2(5) . . . . ?
Co1 O2 C1 C2 -155.9(2) . . . . ?
O1 C1 C2 C3 -0.4(4) . . . . ?
O2 C1 C2 C3 177.9(3) . . . . ?
O1 C1 C2 C7 -179.5(3) . . . . ?
O2 C1 C2 C7 -1.2(4) . . . . ?
C7 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C4 -177.4(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C8 178.4(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C8 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 C7 2.4(4) . . . . ?
C4 C5 C6 N1 -179.8(3) . . . . ?
Co1 N1 C6 C5 -71.7(3) 2_556 . . . ?
Co1 N1 C6 C7 106.1(3) 2_556 . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C5 C6 C7 C2 -2.0(4) . . . . ?
N1 C6 C7 C2 -179.8(3) . . . . ?
Co1 O4 C8 O3 46.0(5) 1_455 . . . ?
Co1 O4 C8 C4 -133.6(3) 1_455 . . . ?
Co3 O3 C8 O4 1.4(4) 1_455 . . . ?
Co3 O3 C8 C4 -178.9(2) 1_455 . . . ?
C5 C4 C8 O4 -0.5(4) . . . . ?
C3 C4 C8 O4 179.7(3) . . . . ?
C5 C4 C8 O3 179.9(3) . . . . ?
C3 C4 C8 O3 0.0(4) . . . . ?
Co2 O5 C9 O6 19.9(5) . . . . ?
Co2 O5 C9 C10 -158.4(2) . . . . ?
Co1 O6 C9 O5 6.5(6) . . . . ?
Co1 O6 C9 C10 -175.1(3) . . . . ?
O5 C9 C10 C11 -169.2(4) . . . . ?
O6 C9 C10 C11 12.3(6) . . . . ?
O5 C9 C10 C15 16.7(5) . . . . ?
O6 C9 C10 C15 -161.8(3) . . . . ?
C15 C10 C11 C12 -0.8(8) . . . . ?
C9 C10 C11 C12 -174.9(5) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C10 C11 C12 N2 178.8(6) . . . . ?
N2 C12 C13 C14 -177.8(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C12 C13 C14 C16 175.3(4) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C9 C10 C15 C14 173.9(3) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C16 C14 C15 C10 -175.3(3) . . . . ?
Co2 O8 C16 O7 59.5(4) 2_665 . . . ?
Co2 O8 C16 C14 -122.7(3) 2_665 . . . ?
Co3 O7 C16 O8 11.4(4) 2_665 . . . ?
Co3 O7 C16 C14 -166.4(2) 2_665 . . . ?
C15 C14 C16 O8 162.6(3) . . . . ?
C13 C14 C16 O8 -13.9(5) . . . . ?
C15 C14 C16 O7 -19.5(4) . . . . ?
C13 C14 C16 O7 164.0(3) . . . . ?
C18 N3 C17 N4 0.1(4) . . . . ?
Co1 N3 C17 N4 -171.4(2) . . . . ?
C19 N4 C17 N3 0.2(4) . . . . ?
C20 N4 C17 N3 -178.1(3) . . . . ?
C17 N3 C18 C19 -0.4(4) . . . . ?
Co1 N3 C18 C19 171.9(3) . . . . ?
N3 C18 C19 N4 0.5(4) . . . . ?
C17 N4 C19 C18 -0.5(4) . . . . ?
C20 N4 C19 C18 177.9(3) . . . . ?
C17 N4 C20 C25 155.9(4) . . . . ?
C19 N4 C20 C25 -22.2(5) . . . . ?
C17 N4 C20 C21 -23.1(6) . . . . ?
C19 N4 C20 C21 158.8(4) . . . . ?
C25 C20 C21 C22 -2.2(6) . . . . ?
N4 C20 C21 C22 176.8(3) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C20 C21 C22 N7 178.1(3) . . . . ?
C26 N7 C22 C21 -9.5(6) . . . . ?
C28 N7 C22 C21 170.5(4) . . . . ?
C26 N7 C22 C23 166.8(4) . . . . ?
C28 N7 C22 C23 -13.1(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
N7 C22 C23 C24 -176.3(3) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C22 C23 C24 N5 177.9(3) . . . . ?
C29 N5 C24 C23 39.6(5) . . . . ?
C31 N5 C24 C23 -140.0(4) . . . . ?
C29 N5 C24 C25 -141.1(4) . . . . ?
C31 N5 C24 C25 39.3(6) . . . . ?
C21 C20 C25 C24 0.9(6) . . . . ?
N4 C20 C25 C24 -178.1(3) . . . . ?
C23 C24 C25 C20 0.9(6) . . . . ?
N5 C24 C25 C20 -178.4(3) . . . . ?
C27 N8 C26 N7 -0.5(4) . . . . ?
Co2 N8 C26 N7 -177.8(2) 2_556 . . . ?
C28 N7 C26 N8 0.0(5) . . . . ?
C22 N7 C26 N8 -179.9(3) . . . . ?
C26 N8 C27 C28 0.8(5) . . . . ?
Co2 N8 C27 C28 177.7(3) 2_556 . . . ?
N8 C27 C28 N7 -0.8(5) . . . . ?
C26 N7 C28 C27 0.5(5) . . . . ?
C22 N7 C28 C27 -179.6(4) . . . . ?
C30 N6 C29 N5 1.2(4) . . . . ?
Co3 N6 C29 N5 -165.7(2) 1_545 . . . ?
C31 N5 C29 N6 -1.0(4) . . . . ?
C24 N5 C29 N6 179.4(3) . . . . ?
C29 N6 C30 C31 -0.9(5) . . . . ?
Co3 N6 C30 C31 166.1(3) 1_545 . . . ?
N6 C30 C31 N5 0.3(5) . . . . ?
C29 N5 C31 C30 0.4(5) . . . . ?
C24 N5 C31 C30 -180.0(4) . . . . ?
Co2 O10 C32 N9 -80.0(8) . . . . ?
Co2 O10 C32 N10 96.9(6) . . . . ?
O10 C32 N9 C34 -174.6(5) . . . . ?
N10 C32 N9 C34 8.0(8) . . . . ?
O10 C32 N9 C35 -8.0(9) . . . . ?
N10 C32 N9 C35 174.6(6) . . . . ?
O10 C32 N10 C33 176.4(6) . . . . ?
N9 C32 N10 C33 -5.9(8) . . . . ?
O10 C32 N10 C36 4.5(10) . . . . ?
N9 C32 N10 C36 -177.9(7) . . . . ?
C32 N9 C34 C33 -6.5(8) . . . . ?
C35 N9 C34 C33 -172.7(6) . . . . ?
C32 N10 C33 C34 2.2(9) . . . . ?
C36 N10 C33 C34 174.2(7) . . . . ?
N9 C34 C33 N10 1.7(8) . . . . ?

_refine_diff_density_max         1.464
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_C64H60I2N16O12Zn3
_database_code_depnum_ccdc_archive 'CCDC 2127175'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-23 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         'C64 H60 I2 N16 O12 Zn3'
_chemical_formula_sum            'C64 H60 I2 N16 O12 Zn3'
_chemical_formula_weight         1695.19

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'
I I -0.4742 1.8119 '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                   11.6710(18)
_cell_length_b                   15.111(2)
_cell_length_c                   20.142(3)
_cell_angle_alpha                88.674(4)
_cell_angle_beta                 75.755(3)
_cell_angle_gamma                79.393(5)
_cell_volume                     3383.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10050
_cell_measurement_theta_min      2.0869
_cell_measurement_theta_max      27.5049

_exptl_crystal_description       column
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            39765
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15379
_reflns_number_gt                13043
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.3037P] 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         15379
_refine_ls_number_parameters     786
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.49782(2) 0.34667(2) 1.34982(2) 0.05603(7) Uani 1 1 d . . . . .
I2 I 1.30029(2) -0.36381(2) 0.45498(2) 0.06583(8) Uani 1 1 d . . . . .
Zn1 Zn -0.54869(2) 0.35892(2) 1.23334(2) 0.03450(7) Uani 1 1 d . . . . .
Zn2 Zn 0.26045(2) -0.06669(2) 0.90170(2) 0.02985(7) Uani 1 1 d . . . . .
Zn3 Zn 1.27707(2) -0.19540(2) 0.44065(2) 0.03567(8) Uani 1 1 d . . . . .
O1 O -0.66048(19) 0.28005(14) 1.22671(12) 0.0570(5) Uani 1 1 d . . . . .
O2 O -0.64822(19) 0.31886(17) 1.11808(13) 0.0664(6) Uani 1 1 d . . . . .
O3 O -1.1890(2) 0.11200(18) 1.21359(11) 0.0665(7) Uani 1 1 d . . . . .
O4 O -1.14019(17) 0.13912(13) 1.10378(9) 0.0441(4) Uani 1 1 d . . . . .
O5 O 0.1424(2) -0.02470(17) 1.02541(11) 0.0659(6) Uani 1 1 d . . . . .
O6 O 0.3201(2) -0.1031(2) 0.98406(11) 0.0726(7) Uani 1 1 d . . . . .
O7 O 0.12298(17) -0.17834(16) 1.35142(10) 0.0540(5) Uani 1 1 d . . . . .
O8 O 0.30491(18) -0.15362(16) 1.34565(9) 0.0533(5) Uani 1 1 d . . . . .
O9 O 0.1318(3) 0.3152(2) 0.69094(14) 0.0936(9) Uani 1 1 d . . . . .
N1 N -0.39732(18) 0.34544(14) 1.15845(11) 0.0375(5) Uani 1 1 d . . . . .
N2 N -0.26664(18) 0.33179(14) 1.05877(10) 0.0350(4) Uani 1 1 d . . . . .
N3 N -0.2569(2) 0.40236(14) 0.82124(11) 0.0387(5) Uani 1 1 d . . . . .
N4 N -0.3586(2) 0.51593(15) 0.77677(11) 0.0420(5) Uani 1 1 d . . . . .
N5 N 0.06174(18) 0.18327(14) 0.87885(10) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.19627(18) 0.06144(14) 0.88008(10) 0.0360(5) Uani 1 1 d . . . . .
N7 N 0.42689(17) -0.08383(14) 0.83773(10) 0.0326(4) Uani 1 1 d . . . . .
N8 N 0.56978(17) -0.08495(13) 0.74328(10) 0.0310(4) Uani 1 1 d . . . . .
N9 N 0.41760(18) -0.14982(16) 0.46174(10) 0.0376(5) Uani 1 1 d . . . . .
N10 N 0.56158(17) -0.12490(15) 0.50728(10) 0.0351(5) Uani 1 1 d . . . . .
N11 N 0.93806(17) -0.10728(15) 0.56463(10) 0.0374(5) Uani 1 1 d . . . . .
N12 N 1.12654(17) -0.13317(16) 0.50634(10) 0.0376(5) Uani 1 1 d . . . . .
N13 N 0.1460(4) 0.3764(3) 0.5851(2) 0.1030(14) Uani 1 1 d . . . . .
N14 N 0.2895(4) 0.3816(3) 0.6344(2) 0.1062(14) Uani 1 1 d . . . . .
C1 C -0.6983(3) 0.2861(2) 1.17149(18) 0.0513(7) Uani 1 1 d . . . . .
C2 C -0.8119(2) 0.25086(19) 1.17515(15) 0.0449(6) Uani 1 1 d . . . . .
C3 C -0.8165(2) 0.2041(2) 1.11856(15) 0.0472(7) Uani 1 1 d . . . . .
H3 H -0.749788 0.194211 1.081344 0.057 Uiso 1 1 calc R U . . .
C4 C -0.9198(2) 0.17080(19) 1.11579(14) 0.0423(6) Uani 1 1 d . . . . .
H4A H -0.920941 0.140102 1.076541 0.051 Uiso 1 1 calc R U . . .
C5 C -1.0188(2) 0.18285(18) 1.16993(13) 0.0386(6) Uani 1 1 d . . . . .
C6 C -1.0191(2) 0.23220(19) 1.23036(14) 0.0425(6) Uani 1 1 d . . . . .
C7 C -0.9132(3) 0.2658(2) 1.23240(15) 0.0485(7) Uani 1 1 d . . . . .
C8 C -1.1244(2) 0.14246(18) 1.16368(14) 0.0395(6) Uani 1 1 d . . . . .
C9 C -1.1208(3) 0.2510(2) 1.28650(16) 0.0585(8) Uani 1 1 d . . . . .
H9 H -1.190286 0.230044 1.285242 0.070 Uiso 1 1 calc R U . . .
C10 C -1.1190(4) 0.2989(3) 1.34189(19) 0.0806(12) Uani 1 1 d . . . . .
H10 H -1.187257 0.311108 1.378029 0.097 Uiso 1 1 calc R U . . .
C11 C -1.0150(4) 0.3300(3) 1.3450(2) 0.0906(14) Uani 1 1 d . . . . .
H11 H -1.014322 0.361680 1.383945 0.109 Uiso 1 1 calc R U . . .
C12 C -0.9151(3) 0.3152(3) 1.29265(18) 0.0709(10) Uani 1 1 d . . . . .
H12 H -0.847258 0.337174 1.295801 0.085 Uiso 1 1 calc R U . . .
C13 C -0.3791(2) 0.32682(18) 1.09251(13) 0.0386(6) Uani 1 1 d . . . . .
H13 H -0.436846 0.312187 1.072251 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2896(2) 0.3622(2) 1.16672(14) 0.0463(6) Uani 1 1 d . . . . .
H14 H -0.275262 0.377100 1.208110 0.056 Uiso 1 1 calc R U . . .
C15 C -0.2086(3) 0.3537(2) 1.10630(14) 0.0487(7) Uani 1 1 d . . . . .
H15 H -0.129005 0.361136 1.097980 0.058 Uiso 1 1 calc R U . . .
C16 C -0.2125(2) 0.31683(17) 0.98715(12) 0.0355(5) Uani 1 1 d . . . . .
C17 C -0.2666(2) 0.36212(17) 0.93960(13) 0.0386(6) Uani 1 1 d . . . . .
H17 H -0.341651 0.399263 0.953221 0.046 Uiso 1 1 calc R U . . .
C18 C -0.2066(2) 0.35111(16) 0.87081(13) 0.0361(5) Uani 1 1 d . . . . .
C19 C -0.0977(2) 0.29281(16) 0.84990(13) 0.0366(5) Uani 1 1 d . . . . .
H19 H -0.058418 0.285206 0.803702 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0485(2) 0.24617(16) 0.89894(13) 0.0347(5) Uani 1 1 d . . . . .
C21 C -0.1036(2) 0.25779(16) 0.96795(12) 0.0352(5) Uani 1 1 d . . . . .
H21 H -0.068563 0.226890 1.000591 0.042 Uiso 1 1 calc R U . . .
C22 C -0.3314(2) 0.48257(18) 0.83285(13) 0.0433(6) Uani 1 1 d . . . . .
H22 H -0.360252 0.511173 0.875668 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2988(3) 0.4532(2) 0.72592(15) 0.0530(8) Uani 1 1 d . . . . .
H23 H -0.301736 0.457992 0.680234 0.064 Uiso 1 1 calc R U . . .
C24 C -0.2352(3) 0.3837(2) 0.75211(14) 0.0554(8) Uani 1 1 d . . . . .
H24 H -0.186190 0.332988 0.728250 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1530(3) 0.18474(19) 0.82139(14) 0.0515(8) Uani 1 1 d . . . . .
H25 H 0.157533 0.228532 0.788118 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2353(3) 0.1095(2) 0.82298(15) 0.0522(7) Uani 1 1 d . . . . .
H26 H 0.307487 0.092750 0.790244 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0919(2) 0.10720(16) 0.91214(12) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.044384 0.089726 0.952679 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2389(3) -0.07034(19) 1.03333(13) 0.0452(6) Uani 1 1 d . . . . .
C29 C 0.2470(2) -0.09449(18) 1.10593(12) 0.0387(6) Uani 1 1 d . . . . .
C30 C 0.1471(2) -0.06385(18) 1.15628(13) 0.0396(6) Uani 1 1 d . . . . .
H30 H 0.082163 -0.026728 1.144882 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1390(2) -0.08649(18) 1.22485(12) 0.0384(6) Uani 1 1 d . . . . .
H31 H 0.068264 -0.065938 1.257840 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2347(2) -0.13881(17) 1.24390(12) 0.0347(5) Uani 1 1 d . . . . .
C33 C 0.3418(2) -0.17191(19) 1.19368(13) 0.0416(6) Uani 1 1 d . . . . .
C34 C 0.3495(2) -0.14934(19) 1.12294(13) 0.0417(6) Uani 1 1 d . . . . .
C35 C 0.2188(2) -0.15859(18) 1.31899(12) 0.0363(5) Uani 1 1 d . . . . .
C36 C 0.4410(3) -0.2287(3) 1.21055(17) 0.0683(10) Uani 1 1 d . . . . .
H36 H 0.436261 -0.245236 1.255771 0.082 Uiso 1 1 calc R U . . .
C37 C 0.5444(4) -0.2599(4) 1.1607(2) 0.0976(16) Uani 1 1 d . U . . .
H37 H 0.609151 -0.296553 1.172638 0.117 Uiso 1 1 calc R U . . .
C38 C 0.5521(4) -0.2366(4) 1.0930(2) 0.0975(16) Uani 1 1 d . U . . .
H38 H 0.622399 -0.257899 1.059848 0.117 Uiso 1 1 calc R U . . .
C39 C 0.4579(3) -0.1829(3) 1.07393(16) 0.0660(9) Uani 1 1 d . . . . .
H39 H 0.465294 -0.168330 1.028147 0.079 Uiso 1 1 calc R U . . .
C40 C 0.5206(2) -0.0517(2) 0.85293(13) 0.0445(6) Uani 1 1 d . . . . .
H40 H 0.522254 -0.032283 0.896113 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6097(2) -0.0526(2) 0.79559(13) 0.0444(6) Uani 1 1 d . . . . .
H41 H 0.683192 -0.034969 0.791934 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4595(2) -0.10422(17) 0.77182(12) 0.0326(5) Uani 1 1 d . . . . .
H42 H 0.413195 -0.128543 0.748039 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6317(2) -0.09777(16) 0.67308(12) 0.0318(5) Uani 1 1 d . . . . .
C44 C 0.5673(2) -0.10426(17) 0.62513(12) 0.0347(5) Uani 1 1 d . . . . .
H44 H 0.484236 -0.100037 0.638439 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6280(2) -0.11713(18) 0.55691(12) 0.0341(5) Uani 1 1 d . . . . .
C46 C 0.7510(2) -0.11865(18) 0.53548(12) 0.0365(5) Uani 1 1 d . . . . .
H46 H 0.791117 -0.125817 0.489385 0.044 Uiso 1 1 calc R U . . .
C47 C 0.8118(2) -0.10917(18) 0.58492(12) 0.0351(5) Uani 1 1 d . . . . .
C48 C 0.7549(2) -0.10094(18) 0.65403(12) 0.0361(5) Uani 1 1 d . . . . .
H48 H 0.798051 -0.097637 0.686735 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4571(2) -0.1543(2) 0.51770(13) 0.0427(6) Uani 1 1 d . . . . .
H49 H 0.417607 -0.175133 0.559276 0.051 Uiso 1 1 calc R U . . .
C50 C 0.5012(2) -0.1154(2) 0.41280(13) 0.0481(7) Uani 1 1 d . . . . .
H50 H 0.497127 -0.104356 0.367741 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5902(3) -0.0999(2) 0.44040(14) 0.0523(8) Uani 1 1 d . . . . .
H51 H 0.657783 -0.076835 0.418240 0.063 Uiso 1 1 calc R U . . .
C52 C 1.0187(2) -0.1498(2) 0.51068(13) 0.0417(6) Uani 1 1 d . . . . .
H52 H 1.000495 -0.186754 0.479940 0.050 Uiso 1 1 calc R U . . .
C53 C 1.1133(2) -0.0761(2) 0.56062(15) 0.0541(8) Uani 1 1 d . . . . .
H53 H 1.174918 -0.052070 0.570921 0.065 Uiso 1 1 calc R U . . .
C54 C 1.0000(2) -0.0602(2) 0.59614(16) 0.0608(9) Uani 1 1 d . . . . .
H54 H 0.968280 -0.023729 0.635333 0.073 Uiso 1 1 calc R U . . .
C55 C 0.1841(4) 0.3552(3) 0.6426(2) 0.0760(11) Uani 1 1 d . . . . .
C56 C 0.3255(5) 0.4239(4) 0.5707(3) 0.125(2) Uani 1 1 d . U . . .
H56A H 0.399541 0.389775 0.542741 0.149 Uiso 1 1 calc R U . . .
H56B H 0.337085 0.484610 0.577831 0.149 Uiso 1 1 calc R U . . .
C57 C 0.2229(5) 0.4251(4) 0.5378(3) 0.124(2) Uani 1 1 d . . . . .
H57A H 0.182480 0.486199 0.533126 0.148 Uiso 1 1 calc R U . . .
H57B H 0.250198 0.395333 0.493037 0.148 Uiso 1 1 calc R U . . .
C58 C 0.0274(5) 0.3719(4) 0.5782(3) 0.1157(19) Uani 1 1 d . . . . .
H58A H -0.009486 0.334607 0.613164 0.173 Uiso 1 1 calc R U . . .
H58B H 0.032983 0.346703 0.533914 0.173 Uiso 1 1 calc R U . . .
H58C H -0.020340 0.431387 0.582790 0.173 Uiso 1 1 calc R U . . .
C59 C 0.3597(6) 0.3656(5) 0.6836(3) 0.157(3) Uani 1 1 d . . . . .
H59A H 0.399733 0.415383 0.684865 0.235 Uiso 1 1 calc R U . . .
H59B H 0.418499 0.311411 0.671029 0.235 Uiso 1 1 calc R U . . .
H59C H 0.308347 0.359105 0.727928 0.235 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
I1 Zn1 2.5527(5) . ?
I2 Zn3 2.5267(5) . ?
Zn1 O1 1.951(2) . ?
Zn1 N1 2.002(2) . ?
Zn1 N4 2.031(2) 2_467 ?
Zn2 O4 1.9565(18) 2_457 ?
Zn2 O6 1.981(2) . ?
Zn2 N6 2.022(2) . ?
Zn2 N7 2.0247(19) . ?
Zn3 O8 1.9696(18) 1_654 ?
Zn3 N12 2.007(2) . ?
Zn3 N9 2.029(2) 1_655 ?
O1 C1 1.289(4) . ?
O2 C1 1.232(4) . ?
O3 C8 1.234(3) . ?
O4 C8 1.268(3) . ?
O5 C28 1.251(4) . ?
O6 C28 1.231(4) . ?
O7 C35 1.233(3) . ?
O8 C35 1.265(3) . ?
O9 C55 1.226(4) . ?
N1 C13 1.321(3) . ?
N1 C14 1.377(3) . ?
N2 C13 1.336(3) . ?
N2 C15 1.379(3) . ?
N2 C16 1.430(3) . ?
N3 C22 1.343(3) . ?
N3 C24 1.379(3) . ?
N3 C18 1.423(3) . ?
N4 C22 1.312(3) . ?
N4 C23 1.373(3) . ?
N5 C27 1.351(3) . ?
N5 C25 1.370(3) . ?
N5 C20 1.426(3) . ?
N6 C27 1.305(3) . ?
N6 C26 1.372(3) . ?
N7 C42 1.315(3) . ?
N7 C40 1.376(3) . ?
N8 C42 1.356(3) . ?
N8 C41 1.384(3) . ?
N8 C43 1.420(3) . ?
N9 C49 1.315(3) . ?
N9 C50 1.373(3) . ?
N10 C49 1.340(3) . ?
N10 C51 1.367(3) . ?
N10 C45 1.426(3) . ?
N11 C52 1.336(3) . ?
N11 C54 1.367(3) . ?
N11 C47 1.434(3) . ?
N12 C52 1.310(3) . ?
N12 C53 1.369(3) . ?
N13 C55 1.351(5) . ?
N13 C57 1.430(5) . ?
N13 C58 1.439(6) . ?
N14 C55 1.332(5) . ?
N14 C59 1.424(6) . ?
N14 C56 1.424(6) . ?
C1 C2 1.502(4) . ?
C2 C3 1.372(4) . ?
C2 C7 1.422(4) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.441(4) . ?
C5 C8 1.505(4) . ?
C6 C9 1.414(4) . ?
C6 C7 1.430(4) . ?
C7 C12 1.432(4) . ?
C9 C10 1.350(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.337(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.346(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.352(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.520(3) . ?
C29 C30 1.357(4) . ?
C29 C34 1.435(4) . ?
C30 C31 1.400(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.417(4) . ?
C32 C35 1.508(3) . ?
C33 C36 1.417(4) . ?
C33 C34 1.442(3) . ?
C34 C39 1.416(4) . ?
C36 C37 1.379(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.349(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.378(3) . ?
C43 C48 1.385(3) . ?
C44 C45 1.382(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(3) . ?
C46 C47 1.381(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.349(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.320(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C56 C57 1.502(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 116.31(10) . . ?
O1 Zn1 N4 103.60(9) . 2_467 ?
N1 Zn1 N4 105.49(9) . 2_467 ?
O1 Zn1 I1 111.06(7) . . ?
N1 Zn1 I1 109.90(6) . . ?
N4 Zn1 I1 110.04(6) 2_467 . ?
O4 Zn2 O6 107.87(10) 2_457 . ?
O4 Zn2 N6 107.54(8) 2_457 . ?
O6 Zn2 N6 124.79(11) . . ?
O4 Zn2 N7 123.73(8) 2_457 . ?
O6 Zn2 N7 94.21(9) . . ?
N6 Zn2 N7 99.75(8) . . ?
O8 Zn3 N12 116.22(9) 1_654 . ?
O8 Zn3 N9 95.40(8) 1_654 1_655 ?
N12 Zn3 N9 107.58(9) . 1_655 ?
O8 Zn3 I2 115.97(7) 1_654 . ?
N12 Zn3 I2 109.90(7) . . ?
N9 Zn3 I2 110.50(6) 1_655 . ?
C1 O1 Zn1 115.8(2) . . ?
C8 O4 Zn2 112.49(16) . 2_457 ?
C28 O6 Zn2 105.8(2) . . ?
C35 O8 Zn3 112.62(16) . 1_456 ?
C13 N1 C14 105.7(2) . . ?
C13 N1 Zn1 129.93(18) . . ?
C14 N1 Zn1 124.22(17) . . ?
C13 N2 C15 107.2(2) . . ?
C13 N2 C16 128.0(2) . . ?
C15 N2 C16 124.8(2) . . ?
C22 N3 C24 106.1(2) . . ?
C22 N3 C18 125.7(2) . . ?
C24 N3 C18 128.0(2) . . ?
C22 N4 C23 105.3(2) . . ?
C22 N4 Zn1 126.38(18) . 2_467 ?
C23 N4 Zn1 127.84(18) . 2_467 ?
C27 N5 C25 107.1(2) . . ?
C27 N5 C20 125.3(2) . . ?
C25 N5 C20 127.5(2) . . ?
C27 N6 C26 105.9(2) . . ?
C27 N6 Zn2 123.97(16) . . ?
C26 N6 Zn2 128.64(17) . . ?
C42 N7 C40 106.5(2) . . ?
C42 N7 Zn2 128.65(16) . . ?
C40 N7 Zn2 122.79(16) . . ?
C42 N8 C41 106.89(19) . . ?
C42 N8 C43 125.7(2) . . ?
C41 N8 C43 127.4(2) . . ?
C49 N9 C50 105.7(2) . . ?
C49 N9 Zn3 130.94(17) . 1_455 ?
C50 N9 Zn3 122.93(17) . 1_455 ?
C49 N10 C51 106.9(2) . . ?
C49 N10 C45 126.8(2) . . ?
C51 N10 C45 126.2(2) . . ?
C52 N11 C54 106.0(2) . . ?
C52 N11 C47 127.2(2) . . ?
C54 N11 C47 126.8(2) . . ?
C52 N12 C53 105.1(2) . . ?
C52 N12 Zn3 124.80(18) . . ?
C53 N12 Zn3 129.59(17) . . ?
C55 N13 C57 113.0(4) . . ?
C55 N13 C58 124.1(4) . . ?
C57 N13 C58 121.1(4) . . ?
C55 N14 C59 122.9(4) . . ?
C55 N14 C56 113.0(4) . . ?
C59 N14 C56 124.1(4) . . ?
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 119.8(3) . . ?
O1 C1 C2 115.9(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 116.6(3) . . ?
C7 C2 C1 123.6(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 C8 117.6(2) . . ?
C6 C5 C8 122.4(2) . . ?
C9 C6 C7 118.9(3) . . ?
C9 C6 C5 122.7(3) . . ?
C7 C6 C5 118.4(2) . . ?
C2 C7 C6 119.6(3) . . ?
C2 C7 C12 122.7(3) . . ?
C6 C7 C12 117.7(3) . . ?
O3 C8 O4 122.4(2) . . ?
O3 C8 C5 121.8(2) . . ?
O4 C8 C5 115.8(2) . . ?
C10 C9 C6 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C6 C9 H9 119.3 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
N1 C13 N2 111.1(2) . . ?
N1 C13 H13 124.5 . . ?
N2 C13 H13 124.5 . . ?
C15 C14 N1 109.8(2) . . ?
C15 C14 H14 125.1 . . ?
N1 C14 H14 125.1 . . ?
C14 C15 N2 106.3(2) . . ?
C14 C15 H15 126.8 . . ?
N2 C15 H15 126.8 . . ?
C17 C16 C21 121.8(2) . . ?
C17 C16 N2 120.3(2) . . ?
C21 C16 N2 117.9(2) . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 N3 119.5(2) . . ?
C17 C18 N3 119.3(2) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 N5 120.0(2) . . ?
C21 C20 N5 118.2(2) . . ?
C20 C21 C16 118.0(2) . . ?
C20 C21 H21 121.0 . . ?
C16 C21 H21 121.0 . . ?
N4 C22 N3 112.2(2) . . ?
N4 C22 H22 123.9 . . ?
N3 C22 H22 123.9 . . ?
C24 C23 N4 109.8(2) . . ?
C24 C23 H23 125.1 . . ?
N4 C23 H23 125.1 . . ?
C23 C24 N3 106.5(2) . . ?
C23 C24 H24 126.7 . . ?
N3 C24 H24 126.7 . . ?
C26 C25 N5 105.9(2) . . ?
C26 C25 H25 127.1 . . ?
N5 C25 H25 127.1 . . ?
C25 C26 N6 109.9(2) . . ?
C25 C26 H26 125.1 . . ?
N6 C26 H26 125.1 . . ?
N6 C27 N5 111.3(2) . . ?
N6 C27 H27 124.4 . . ?
N5 C27 H27 124.4 . . ?
O6 C28 O5 121.4(3) . . ?
O6 C28 C29 120.3(3) . . ?
O5 C28 C29 117.8(2) . . ?
C30 C29 C34 119.7(2) . . ?
C30 C29 C28 115.9(2) . . ?
C34 C29 C28 124.3(2) . . ?
C29 C30 C31 121.9(2) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 C35 117.1(2) . . ?
C33 C32 C35 123.0(2) . . ?
C32 C33 C36 121.9(2) . . ?
C32 C33 C34 119.4(2) . . ?
C36 C33 C34 118.7(3) . . ?
C39 C34 C29 123.5(2) . . ?
C39 C34 C33 118.1(3) . . ?
C29 C34 C33 118.3(2) . . ?
O7 C35 O8 123.3(2) . . ?
O7 C35 C32 118.8(2) . . ?
O8 C35 C32 118.0(2) . . ?
C37 C36 C33 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C33 C36 H36 119.6 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C41 C40 N7 109.6(2) . . ?
C41 C40 H40 125.2 . . ?
N7 C40 H40 125.2 . . ?
C40 C41 N8 106.3(2) . . ?
C40 C41 H41 126.9 . . ?
N8 C41 H41 126.9 . . ?
N7 C42 N8 110.7(2) . . ?
N7 C42 H42 124.6 . . ?
N8 C42 H42 124.6 . . ?
C44 C43 C48 121.4(2) . . ?
C44 C43 N8 119.1(2) . . ?
C48 C43 N8 119.5(2) . . ?
C43 C44 C45 118.9(2) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 N10 119.0(2) . . ?
C46 C45 N10 119.5(2) . . ?
C47 C46 C45 117.8(2) . . ?
C47 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C46 C47 C48 122.2(2) . . ?
C46 C47 N11 119.4(2) . . ?
C48 C47 N11 118.4(2) . . ?
C47 C48 C43 118.1(2) . . ?
C47 C48 H48 120.9 . . ?
C43 C48 H48 120.9 . . ?
N9 C49 N10 111.5(2) . . ?
N9 C49 H49 124.3 . . ?
N10 C49 H49 124.3 . . ?
C51 C50 N9 109.2(2) . . ?
C51 C50 H50 125.4 . . ?
N9 C50 H50 125.4 . . ?
C50 C51 N10 106.7(2) . . ?
C50 C51 H51 126.7 . . ?
N10 C51 H51 126.7 . . ?
N12 C52 N11 111.8(2) . . ?
N12 C52 H52 124.1 . . ?
N11 C52 H52 124.1 . . ?
C54 C53 N12 109.9(2) . . ?
C54 C53 H53 125.1 . . ?
N12 C53 H53 125.1 . . ?
C53 C54 N11 107.3(2) . . ?
C53 C54 H54 126.4 . . ?
N11 C54 H54 126.4 . . ?
O9 C55 N14 127.9(4) . . ?
O9 C55 N13 124.8(4) . . ?
N14 C55 N13 107.2(4) . . ?
N14 C56 C57 104.0(4) . . ?
N14 C56 H56A 110.9 . . ?
C57 C56 H56A 110.9 . . ?
N14 C56 H56B 110.9 . . ?
C57 C56 H56B 110.9 . . ?
H56A C56 H56B 109.0 . . ?
N13 C57 C56 102.5(4) . . ?
N13 C57 H57A 111.3 . . ?
C56 C57 H57A 111.3 . . ?
N13 C57 H57B 111.3 . . ?
C56 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
N13 C58 H58A 109.5 . . ?
N13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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 O1 C1 O2 18.9(4) . . . . ?
Zn1 O1 C1 C2 -160.36(19) . . . . ?
O2 C1 C2 C3 40.6(4) . . . . ?
O1 C1 C2 C3 -140.1(3) . . . . ?
O2 C1 C2 C7 -137.6(3) . . . . ?
O1 C1 C2 C7 41.7(4) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 C8 -178.1(2) . . . . ?
C4 C5 C6 C9 176.6(3) . . . . ?
C8 C5 C6 C9 -3.9(4) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C8 C5 C6 C7 178.1(2) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
C3 C2 C7 C12 -179.1(3) . . . . ?
C1 C2 C7 C12 -0.9(5) . . . . ?
C9 C6 C7 C2 -177.3(3) . . . . ?
C5 C6 C7 C2 0.8(4) . . . . ?
C9 C6 C7 C12 1.6(4) . . . . ?
C5 C6 C7 C12 179.6(3) . . . . ?
Zn2 O4 C8 O3 -8.1(4) 2_457 . . . ?
Zn2 O4 C8 C5 169.68(17) 2_457 . . . ?
C4 C5 C8 O3 145.6(3) . . . . ?
C6 C5 C8 O3 -34.0(4) . . . . ?
C4 C5 C8 O4 -32.2(4) . . . . ?
C6 C5 C8 O4 148.2(3) . . . . ?
C7 C6 C9 C10 -0.8(5) . . . . ?
C5 C6 C9 C10 -178.8(3) . . . . ?
C6 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C2 C7 C12 C11 177.9(4) . . . . ?
C6 C7 C12 C11 -0.9(6) . . . . ?
C14 N1 C13 N2 -0.7(3) . . . . ?
Zn1 N1 C13 N2 174.41(17) . . . . ?
C15 N2 C13 N1 0.9(3) . . . . ?
C16 N2 C13 N1 -179.7(2) . . . . ?
C13 N1 C14 C15 0.1(3) . . . . ?
Zn1 N1 C14 C15 -175.3(2) . . . . ?
N1 C14 C15 N2 0.4(3) . . . . ?
C13 N2 C15 C14 -0.8(3) . . . . ?
C16 N2 C15 C14 179.8(2) . . . . ?
C13 N2 C16 C17 52.8(4) . . . . ?
C15 N2 C16 C17 -127.9(3) . . . . ?
C13 N2 C16 C21 -128.9(3) . . . . ?
C15 N2 C16 C21 50.4(4) . . . . ?
C21 C16 C17 C18 -3.2(4) . . . . ?
N2 C16 C17 C18 175.0(2) . . . . ?
C16 C17 C18 C19 3.0(4) . . . . ?
C16 C17 C18 N3 -175.5(2) . . . . ?
C22 N3 C18 C19 -152.7(3) . . . . ?
C24 N3 C18 C19 23.3(4) . . . . ?
C22 N3 C18 C17 25.9(4) . . . . ?
C24 N3 C18 C17 -158.1(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
N3 C18 C19 C20 177.7(2) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C18 C19 C20 N5 177.9(2) . . . . ?
C27 N5 C20 C19 -147.7(3) . . . . ?
C25 N5 C20 C19 28.3(4) . . . . ?
C27 N5 C20 C21 31.8(4) . . . . ?
C25 N5 C20 C21 -152.3(3) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
N5 C20 C21 C16 -178.0(2) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
N2 C16 C21 C20 -177.2(2) . . . . ?
C23 N4 C22 N3 0.4(3) . . . . ?
Zn1 N4 C22 N3 -172.26(19) 2_467 . . . ?
C24 N3 C22 N4 0.2(3) . . . . ?
C18 N3 C22 N4 176.9(2) . . . . ?
C22 N4 C23 C24 -0.8(4) . . . . ?
Zn1 N4 C23 C24 171.7(2) 2_467 . . . ?
N4 C23 C24 N3 0.9(4) . . . . ?
C22 N3 C24 C23 -0.7(4) . . . . ?
C18 N3 C24 C23 -177.3(3) . . . . ?
C27 N5 C25 C26 -0.6(3) . . . . ?
C20 N5 C25 C26 -177.2(3) . . . . ?
N5 C25 C26 N6 0.3(4) . . . . ?
C27 N6 C26 C25 0.2(4) . . . . ?
Zn2 N6 C26 C25 166.5(2) . . . . ?
C26 N6 C27 N5 -0.6(3) . . . . ?
Zn2 N6 C27 N5 -167.74(17) . . . . ?
C25 N5 C27 N6 0.8(3) . . . . ?
C20 N5 C27 N6 177.4(2) . . . . ?
Zn2 O6 C28 O5 0.1(4) . . . . ?
Zn2 O6 C28 C29 172.2(2) . . . . ?
O6 C28 C29 C30 -172.3(3) . . . . ?
O5 C28 C29 C30 0.1(4) . . . . ?
O6 C28 C29 C34 5.0(4) . . . . ?
O5 C28 C29 C34 177.4(3) . . . . ?
C34 C29 C30 C31 -2.1(4) . . . . ?
C28 C29 C30 C31 175.3(2) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C30 C31 C32 C35 179.0(2) . . . . ?
C31 C32 C33 C36 -177.7(3) . . . . ?
C35 C32 C33 C36 2.0(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C35 C32 C33 C34 -179.7(2) . . . . ?
C30 C29 C34 C39 -178.9(3) . . . . ?
C28 C29 C34 C39 3.8(5) . . . . ?
C30 C29 C34 C33 1.4(4) . . . . ?
C28 C29 C34 C33 -175.9(3) . . . . ?
C32 C33 C34 C39 179.6(3) . . . . ?
C36 C33 C34 C39 -2.0(5) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C36 C33 C34 C29 177.7(3) . . . . ?
Zn3 O8 C35 O7 7.2(4) 1_456 . . . ?
Zn3 O8 C35 C32 -173.12(18) 1_456 . . . ?
C31 C32 C35 O7 42.7(4) . . . . ?
C33 C32 C35 O7 -136.9(3) . . . . ?
C31 C32 C35 O8 -137.0(3) . . . . ?
C33 C32 C35 O8 43.4(4) . . . . ?
C32 C33 C36 C37 -179.8(4) . . . . ?
C34 C33 C36 C37 1.9(6) . . . . ?
C33 C36 C37 C38 -0.8(8) . . . . ?
C36 C37 C38 C39 -0.2(9) . . . . ?
C37 C38 C39 C34 0.0(8) . . . . ?
C29 C34 C39 C38 -178.6(4) . . . . ?
C33 C34 C39 C38 1.1(6) . . . . ?
C42 N7 C40 C41 0.2(3) . . . . ?
Zn2 N7 C40 C41 -164.8(2) . . . . ?
N7 C40 C41 N8 0.8(3) . . . . ?
C42 N8 C41 C40 -1.5(3) . . . . ?
C43 N8 C41 C40 179.6(2) . . . . ?
C40 N7 C42 N8 -1.2(3) . . . . ?
Zn2 N7 C42 N8 162.61(16) . . . . ?
C41 N8 C42 N7 1.7(3) . . . . ?
C43 N8 C42 N7 -179.4(2) . . . . ?
C42 N8 C43 C44 20.7(4) . . . . ?
C41 N8 C43 C44 -160.6(3) . . . . ?
C42 N8 C43 C48 -161.1(2) . . . . ?
C41 N8 C43 C48 17.6(4) . . . . ?
C48 C43 C44 C45 2.1(4) . . . . ?
N8 C43 C44 C45 -179.7(2) . . . . ?
C43 C44 C45 C46 -3.6(4) . . . . ?
C43 C44 C45 N10 179.3(2) . . . . ?
C49 N10 C45 C44 -26.8(4) . . . . ?
C51 N10 C45 C44 150.1(3) . . . . ?
C49 N10 C45 C46 156.0(3) . . . . ?
C51 N10 C45 C46 -27.1(4) . . . . ?
C44 C45 C46 C47 1.6(4) . . . . ?
N10 C45 C46 C47 178.8(2) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C45 C46 C47 N11 -177.9(2) . . . . ?
C52 N11 C47 C46 -31.4(4) . . . . ?
C54 N11 C47 C46 147.5(3) . . . . ?
C52 N11 C47 C48 148.9(3) . . . . ?
C54 N11 C47 C48 -32.3(4) . . . . ?
C46 C47 C48 C43 -3.2(4) . . . . ?
N11 C47 C48 C43 176.5(2) . . . . ?
C44 C43 C48 C47 1.2(4) . . . . ?
N8 C43 C48 C47 -177.0(2) . . . . ?
C50 N9 C49 N10 -0.2(3) . . . . ?
Zn3 N9 C49 N10 172.65(19) 1_455 . . . ?
C51 N10 C49 N9 0.2(3) . . . . ?
C45 N10 C49 N9 177.6(2) . . . . ?
C49 N9 C50 C51 0.2(4) . . . . ?
Zn3 N9 C50 C51 -173.4(2) 1_455 . . . ?
N9 C50 C51 N10 -0.1(4) . . . . ?
C49 N10 C51 C50 0.0(4) . . . . ?
C45 N10 C51 C50 -177.5(3) . . . . ?
C53 N12 C52 N11 -0.4(3) . . . . ?
Zn3 N12 C52 N11 171.74(18) . . . . ?
C54 N11 C52 N12 0.3(4) . . . . ?
C47 N11 C52 N12 179.4(2) . . . . ?
C52 N12 C53 C54 0.4(4) . . . . ?
Zn3 N12 C53 C54 -171.3(2) . . . . ?
N12 C53 C54 N11 -0.2(4) . . . . ?
C52 N11 C54 C53 -0.1(4) . . . . ?
C47 N11 C54 C53 -179.1(3) . . . . ?
C59 N14 C55 O9 0.2(9) . . . . ?
C56 N14 C55 O9 178.0(5) . . . . ?
C59 N14 C55 N13 -176.4(6) . . . . ?
C56 N14 C55 N13 1.4(6) . . . . ?
C57 N13 C55 O9 178.5(5) . . . . ?
C58 N13 C55 O9 13.5(8) . . . . ?
C57 N13 C55 N14 -4.7(6) . . . . ?
C58 N13 C55 N14 -169.7(5) . . . . ?
C55 N14 C56 C57 2.2(7) . . . . ?
C59 N14 C56 C57 179.9(6) . . . . ?
C55 N13 C57 C56 5.8(7) . . . . ?
C58 N13 C57 C56 171.3(6) . . . . ?
N14 C56 C57 N13 -4.5(7) . . . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.067



