# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sa-27b
_database_code_depnum_ccdc_archive 'CCDC 2164581'
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 Co N6 O8'
_chemical_formula_weight         627.60

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.23250(10)
_cell_length_b                   33.2718(5)
_cell_length_c                   10.5777(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3249.28(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23145
_cell_measurement_theta_min      1.9230
_cell_measurement_theta_max      26.7510

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            47663
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         27.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7061
_reflns_number_gt                5384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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)+(0.0490P)²] 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_abs_structure_details 
;
 Flack x determined using 2037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(7)
_chemical_absolute_configuration S
_refine_ls_number_reflns         7061
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 1.000000 0.500000 0.37537(5) 0.03401(16) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.87513(5) 0.03200(15) Uani 1 2 d S T P . .
O3 O 0.4136(2) 0.53909(6) 1.00077(19) 0.0363(5) Uani 1 1 d . . . . .
O18 O 1.0824(2) 0.54060(6) 0.50784(19) 0.0406(5) Uani 1 1 d . . . . .
O17 O 0.3394(3) 0.56286(7) 0.8174(2) 0.0437(6) Uani 1 1 d . . . . .
N35 N 0.8320(3) 0.53307(8) 0.3034(2) 0.0396(7) Uani 1 1 d . . . . .
O28 O 1.1090(3) 0.65791(6) 0.7372(2) 0.0538(6) Uani 1 1 d . . . . .
O32 O 1.1513(3) 0.55527(7) 0.3147(2) 0.0482(6) Uani 1 1 d . . . . .
N6 N 0.3036(3) 0.63640(7) 0.9620(2) 0.0425(6) Uani 1 1 d . . . . .
H6 H 0.257624 0.648156 0.901725 0.051 Uiso 1 1 calc R U . . .
O23 O 1.0363(3) 0.65429(6) 0.5322(2) 0.0551(7) Uani 1 1 d . . . . .
N40 N 0.8556(3) 0.55004(9) 0.6888(2) 0.0488(7) Uani 1 1 d . . . . .
H40 H 0.930043 0.548579 0.640191 0.059 Uiso 1 1 calc R U . . .
N21 N 1.2004(3) 0.61129(7) 0.6032(2) 0.0419(6) Uani 1 1 d . . . . .
H21 H 1.236361 0.597311 0.663937 0.050 Uiso 1 1 calc R U . . .
N38 N 0.6641(3) 0.53187(8) 0.7958(2) 0.0385(6) Uani 1 1 d . . . . .
O8 O 0.4400(3) 0.69082(7) 0.9569(3) 0.0599(7) Uani 1 1 d . . . . .
C22 C 1.1161(3) 0.64272(9) 0.6326(3) 0.0406(7) Uani 1 1 d . . . . .
C4 C 0.3415(3) 0.56456(9) 0.9345(3) 0.0331(7) Uani 1 1 d . . . . .
N33 N 0.6469(3) 0.55221(10) 0.1892(3) 0.0540(8) Uani 1 1 d . . . . .
H33 H 0.573834 0.551063 0.138904 0.065 Uiso 1 1 calc R U . . .
O13 O 0.4871(3) 0.64130(8) 1.0996(3) 0.0868(10) Uani 1 1 d . . . . .
C19 C 1.1513(3) 0.56296(10) 0.4293(3) 0.0354(8) Uani 1 1 d . . . . .
C20 C 1.2344(3) 0.59948(10) 0.4737(3) 0.0383(8) Uani 1 1 d . . . . .
H20 H 1.203868 0.621835 0.419553 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2560(3) 0.59703(9) 1.0040(3) 0.0341(8) Uani 1 1 d . . . . .
H5 H 0.274227 0.594554 1.094931 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7277(4) 0.52095(12) 0.2262(3) 0.0499(9) Uani 1 1 d . . . . .
H34 H 0.712798 0.494468 0.201313 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8055(4) 0.58367(10) 0.7469(3) 0.0513(9) Uani 1 1 d . . . . .
H41 H 0.845229 0.609323 0.742442 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0936(3) 0.59235(9) 0.9799(3) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.076291 0.597591 0.889966 0.052 Uiso 1 1 calc R U . . .
C36 C 0.8126(4) 0.57359(11) 0.3148(4) 0.0483(10) Uani 1 1 d . . . . .
H36 H 0.869637 0.590392 0.364442 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7686(3) 0.51967(10) 0.7207(3) 0.0422(8) Uani 1 1 d . . . . .
H39 H 0.780376 0.493304 0.693310 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4168(4) 0.65478(10) 1.0144(4) 0.0502(9) Uani 1 1 d . . . . .
C29 C 1.3984(3) 0.59406(10) 0.4516(3) 0.0497(9) Uani 1 1 d . . . . .
H29 H 1.412477 0.590887 0.360289 0.060 Uiso 1 1 calc R U . . .
C42 C 0.6860(4) 0.57245(10) 0.8129(4) 0.0462(9) Uani 1 1 d . . . . .
H42 H 0.628514 0.589370 0.861691 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0416(3) 0.55019(9) 1.0080(3) 0.0503(9) Uani 1 1 d . . . . .
H15A H 0.093778 0.531383 0.956385 0.075 Uiso 1 1 calc R U . . .
H15B H -0.060047 0.548253 0.989890 0.075 Uiso 1 1 calc R U . . .
H15C H 0.058061 0.544161 1.095588 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0096(5) 0.62342(11) 1.0551(4) 0.0773(13) Uani 1 1 d . . . . .
H16A H 0.031440 0.620509 1.143327 0.116 Uiso 1 1 calc R U . . .
H16B H -0.092343 0.619535 1.041924 0.116 Uiso 1 1 calc R U . . .
H16C H 0.036488 0.649885 1.027536 0.116 Uiso 1 1 calc R U . . .
C24 C 0.9667(4) 0.69384(11) 0.5262(4) 0.0579(10) Uani 1 1 d . . . . .
C37 C 0.6993(4) 0.58589(12) 0.2442(3) 0.0542(9) Uani 1 1 d . . . . .
H37 H 0.664644 0.611982 0.235254 0.065 Uiso 1 1 calc R U . . .
C30 C 1.4588(4) 0.55685(12) 0.5138(4) 0.0666(12) Uani 1 1 d . . . . .
H30A H 1.452345 0.559571 0.603970 0.100 Uiso 1 1 calc R U . . .
H30B H 1.558289 0.553502 0.489736 0.100 Uiso 1 1 calc R U . . .
H30C H 1.404057 0.533810 0.487255 0.100 Uiso 1 1 calc R U . . .
C31 C 1.4807(5) 0.63167(13) 0.4911(5) 0.1010(17) Uani 1 1 d . . . . .
H31A H 1.446191 0.654256 0.443301 0.151 Uiso 1 1 calc R U . . .
H31B H 1.582213 0.627941 0.475209 0.151 Uiso 1 1 calc R U . . .
H31C H 1.465655 0.636519 0.579549 0.151 Uiso 1 1 calc R U . . .
C9 C 0.5720(4) 0.71359(11) 0.9830(4) 0.0617(11) Uani 1 1 d . . . . .
C25 C 1.0811(6) 0.72554(12) 0.5407(6) 0.1081(18) Uani 1 1 d . . . . .
H25A H 1.123565 0.723587 0.623355 0.162 Uiso 1 1 calc R U . . .
H25B H 1.038251 0.751618 0.530373 0.162 Uiso 1 1 calc R U . . .
H25C H 1.154714 0.721682 0.477788 0.162 Uiso 1 1 calc R U . . .
C11 C 0.7015(4) 0.68741(13) 0.9557(6) 0.1076(18) Uani 1 1 d . . . . .
H11A H 0.710597 0.667394 1.020598 0.161 Uiso 1 1 calc R U . . .
H11B H 0.787361 0.703671 0.953854 0.161 Uiso 1 1 calc R U . . .
H11C H 0.689015 0.674489 0.875299 0.161 Uiso 1 1 calc R U . . .
C12 C 0.5696(7) 0.72910(16) 1.1154(5) 0.116(2) Uani 1 1 d . . . . .
H12A H 0.478951 0.742321 1.131059 0.174 Uiso 1 1 calc R U . . .
H12B H 0.647507 0.747858 1.126922 0.174 Uiso 1 1 calc R U . . .
H12C H 0.580860 0.707104 1.173271 0.174 Uiso 1 1 calc R U . . .
C26 C 0.8496(5) 0.69726(13) 0.6245(4) 0.0873(15) Uani 1 1 d . . . . .
H26A H 0.775835 0.677597 0.608091 0.131 Uiso 1 1 calc R U . . .
H26B H 0.807872 0.723677 0.621295 0.131 Uiso 1 1 calc R U . . .
H26C H 0.890254 0.692703 0.706749 0.131 Uiso 1 1 calc R U . . .
C27 C 0.9025(6) 0.69364(14) 0.3940(4) 0.0975(17) Uani 1 1 d . . . . .
H27A H 0.979111 0.692184 0.332807 0.146 Uiso 1 1 calc R U . . .
H27B H 0.847791 0.717826 0.380991 0.146 Uiso 1 1 calc R U . . .
H27C H 0.839982 0.670773 0.384600 0.146 Uiso 1 1 calc R U . . .
C10 C 0.5637(6) 0.74746(11) 0.8864(5) 0.0990(17) Uani 1 1 d . . . . .
H10A H 0.562033 0.736293 0.802706 0.148 Uiso 1 1 calc R U . . .
H10B H 0.646780 0.764586 0.895298 0.148 Uiso 1 1 calc R U . . .
H10C H 0.477192 0.762835 0.900232 0.148 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 N35 2.048(3) . ?
Co1 N35 2.048(3) 2_765 ?
Co1 O18 2.090(2) . ?
Co1 O18 2.090(2) 2_765 ?
Co1 O32 2.397(2) 2_765 ?
Co1 O32 2.397(2) . ?
Co2 O3 2.0233(19) . ?
Co2 O3 2.0234(19) 2_665 ?
Co2 N38 2.031(3) 2_665 ?
Co2 N38 2.031(3) . ?
O3 C4 1.286(3) . ?
O18 C19 1.284(4) . ?
O17 C4 1.240(4) . ?
N35 C34 1.325(4) . ?
N35 C36 1.366(4) . ?
O28 C22 1.218(3) . ?
O32 C19 1.239(4) . ?
N6 C7 1.331(4) . ?
N6 C5 1.452(4) . ?
N6 H6 0.8600 . ?
O23 C22 1.349(4) . ?
O23 C24 1.466(4) . ?
N40 C39 1.334(4) . ?
N40 C41 1.358(4) . ?
N40 H40 0.8600 . ?
N21 C22 1.340(4) . ?
N21 C20 1.459(4) . ?
N21 H21 0.8600 . ?
N38 C39 1.314(4) . ?
N38 C42 1.377(4) . ?
O8 C7 1.361(4) . ?
O8 C9 1.461(4) . ?
C4 C5 1.527(4) . ?
N33 C34 1.339(4) . ?
N33 C37 1.352(4) . ?
N33 H33 0.8600 . ?
O13 C7 1.198(4) . ?
C19 C20 1.512(4) . ?
C20 C29 1.543(4) . ?
C20 H20 0.9800 . ?
C5 C14 1.528(4) . ?
C5 H5 0.9800 . ?
C34 H34 0.9300 . ?
C41 C42 1.358(5) . ?
C41 H41 0.9300 . ?
C14 C15 1.512(4) . ?
C14 C16 1.518(5) . ?
C14 H14 0.9800 . ?
C36 C37 1.349(5) . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C29 C30 1.509(5) . ?
C29 C31 1.523(5) . ?
C29 H29 0.9800 . ?
C42 H42 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 C25 1.501(6) . ?
C24 C26 1.504(5) . ?
C24 C27 1.519(5) . ?
C37 H37 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 C12 1.492(6) . ?
C9 C11 1.507(5) . ?
C9 C10 1.523(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
N35 Co1 N35 136.37(15) . 2_765 ?
N35 Co1 O18 100.24(9) . . ?
N35 Co1 O18 108.71(9) 2_765 . ?
N35 Co1 O18 108.71(9) . 2_765 ?
N35 Co1 O18 100.23(9) 2_765 2_765 ?
O18 Co1 O18 95.79(11) . 2_765 ?
N35 Co1 O32 82.60(10) . 2_765 ?
N35 Co1 O32 85.97(9) 2_765 2_765 ?
O18 Co1 O32 152.59(9) . 2_765 ?
O18 Co1 O32 58.09(8) 2_765 2_765 ?
N35 Co1 O32 85.97(9) . . ?
N35 Co1 O32 82.60(10) 2_765 . ?
O18 Co1 O32 58.09(8) . . ?
O18 Co1 O32 152.59(9) 2_765 . ?
O32 Co1 O32 148.93(12) 2_765 . ?
O3 Co2 O3 97.88(11) . 2_665 ?
O3 Co2 N38 108.26(9) . 2_665 ?
O3 Co2 N38 103.29(9) 2_665 2_665 ?
O3 Co2 N38 103.29(9) . . ?
O3 Co2 N38 108.26(9) 2_665 . ?
N38 Co2 N38 131.16(15) 2_665 . ?
C4 O3 Co2 105.64(19) . . ?
C19 O18 Co1 96.94(18) . . ?
C34 N35 C36 105.1(3) . . ?
C34 N35 Co1 128.0(2) . . ?
C36 N35 Co1 126.6(2) . . ?
C19 O32 Co1 84.0(2) . . ?
C7 N6 C5 121.7(3) . . ?
C7 N6 H6 119.2 . . ?
C5 N6 H6 119.2 . . ?
C22 O23 C24 122.0(3) . . ?
C39 N40 C41 107.8(3) . . ?
C39 N40 H40 126.1 . . ?
C41 N40 H40 126.1 . . ?
C22 N21 C20 123.6(3) . . ?
C22 N21 H21 118.2 . . ?
C20 N21 H21 118.2 . . ?
C39 N38 C42 105.9(3) . . ?
C39 N38 Co2 129.5(2) . . ?
C42 N38 Co2 124.6(2) . . ?
C7 O8 C9 120.3(3) . . ?
O28 C22 N21 124.5(3) . . ?
O28 C22 O23 124.6(3) . . ?
N21 C22 O23 110.9(3) . . ?
O17 C4 O3 121.5(3) . . ?
O17 C4 C5 120.3(3) . . ?
O3 C4 C5 118.1(3) . . ?
C34 N33 C37 108.6(3) . . ?
C34 N33 H33 125.7 . . ?
C37 N33 H33 125.7 . . ?
O32 C19 O18 120.9(3) . . ?
O32 C19 C20 118.0(3) . . ?
O18 C19 C20 121.0(3) . . ?
N21 C20 C19 113.5(3) . . ?
N21 C20 C29 112.7(3) . . ?
C19 C20 C29 110.9(3) . . ?
N21 C20 H20 106.4 . . ?
C19 C20 H20 106.4 . . ?
C29 C20 H20 106.4 . . ?
N6 C5 C4 109.5(2) . . ?
N6 C5 C14 109.8(2) . . ?
C4 C5 C14 110.8(3) . . ?
N6 C5 H5 108.9 . . ?
C4 C5 H5 108.9 . . ?
C14 C5 H5 108.9 . . ?
N35 C34 N33 110.4(3) . . ?
N35 C34 H34 124.8 . . ?
N33 C34 H34 124.8 . . ?
N40 C41 C42 106.4(3) . . ?
N40 C41 H41 126.8 . . ?
C42 C41 H41 126.8 . . ?
C15 C14 C16 111.5(3) . . ?
C15 C14 C5 111.9(3) . . ?
C16 C14 C5 110.2(3) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C5 C14 H14 107.7 . . ?
C37 C36 N35 110.6(3) . . ?
C37 C36 H36 124.7 . . ?
N35 C36 H36 124.7 . . ?
N38 C39 N40 111.1(3) . . ?
N38 C39 H39 124.4 . . ?
N40 C39 H39 124.4 . . ?
O13 C7 N6 124.5(3) . . ?
O13 C7 O8 125.5(3) . . ?
N6 C7 O8 110.0(3) . . ?
C30 C29 C31 111.7(3) . . ?
C30 C29 C20 113.1(3) . . ?
C31 C29 C20 110.6(3) . . ?
C30 C29 H29 107.0 . . ?
C31 C29 H29 107.0 . . ?
C20 C29 H29 107.0 . . ?
C41 C42 N38 108.8(3) . . ?
C41 C42 H42 125.6 . . ?
N38 C42 H42 125.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O23 C24 C25 108.5(3) . . ?
O23 C24 C26 110.7(3) . . ?
C25 C24 C26 112.5(4) . . ?
O23 C24 C27 101.9(3) . . ?
C25 C24 C27 111.9(4) . . ?
C26 C24 C27 110.9(4) . . ?
C36 C37 N33 105.3(3) . . ?
C36 C37 H37 127.3 . . ?
N33 C37 H37 127.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C9 C12 110.1(4) . . ?
O8 C9 C11 109.0(3) . . ?
C12 C9 C11 113.0(4) . . ?
O8 C9 C10 102.4(3) . . ?
C12 C9 C10 111.9(4) . . ?
C11 C9 C10 109.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C20 N21 C22 O28 -164.8(3) . . . . ?
C20 N21 C22 O23 17.5(4) . . . . ?
C24 O23 C22 O28 19.6(5) . . . . ?
C24 O23 C22 N21 -162.6(3) . . . . ?
Co2 O3 C4 O17 -2.5(4) . . . . ?
Co2 O3 C4 C5 176.8(2) . . . . ?
Co1 O32 C19 O18 0.6(3) . . . . ?
Co1 O32 C19 C20 -179.2(3) . . . . ?
Co1 O18 C19 O32 -0.7(3) . . . . ?
Co1 O18 C19 C20 179.1(2) . . . . ?
C22 N21 C20 C19 -103.9(3) . . . . ?
C22 N21 C20 C29 129.0(3) . . . . ?
O32 C19 C20 N21 166.4(3) . . . . ?
O18 C19 C20 N21 -13.4(4) . . . . ?
O32 C19 C20 C29 -65.6(4) . . . . ?
O18 C19 C20 C29 114.6(3) . . . . ?
C7 N6 C5 C4 -86.0(3) . . . . ?
C7 N6 C5 C14 152.2(3) . . . . ?
O17 C4 C5 N6 -58.2(4) . . . . ?
O3 C4 C5 N6 122.5(3) . . . . ?
O17 C4 C5 C14 63.0(4) . . . . ?
O3 C4 C5 C14 -116.2(3) . . . . ?
C36 N35 C34 N33 0.6(4) . . . . ?
Co1 N35 C34 N33 -173.3(2) . . . . ?
C37 N33 C34 N35 -0.3(4) . . . . ?
C39 N40 C41 C42 -0.6(4) . . . . ?
N6 C5 C14 C15 173.4(3) . . . . ?
C4 C5 C14 C15 52.4(4) . . . . ?
N6 C5 C14 C16 -61.9(4) . . . . ?
C4 C5 C14 C16 177.0(3) . . . . ?
C34 N35 C36 C37 -0.8(4) . . . . ?
Co1 N35 C36 C37 173.2(2) . . . . ?
C42 N38 C39 N40 -0.1(4) . . . . ?
Co2 N38 C39 N40 -180.0(2) . . . . ?
C41 N40 C39 N38 0.4(4) . . . . ?
C5 N6 C7 O13 -0.9(5) . . . . ?
C5 N6 C7 O8 179.1(3) . . . . ?
C9 O8 C7 O13 10.3(6) . . . . ?
C9 O8 C7 N6 -169.8(3) . . . . ?
N21 C20 C29 C30 72.1(4) . . . . ?
C19 C20 C29 C30 -56.3(4) . . . . ?
N21 C20 C29 C31 -54.1(4) . . . . ?
C19 C20 C29 C31 177.5(3) . . . . ?
N40 C41 C42 N38 0.5(4) . . . . ?
C39 N38 C42 C41 -0.2(4) . . . . ?
Co2 N38 C42 C41 179.6(2) . . . . ?
C22 O23 C24 C25 57.5(5) . . . . ?
C22 O23 C24 C26 -66.4(4) . . . . ?
C22 O23 C24 C27 175.6(3) . . . . ?
N35 C36 C37 N33 0.6(4) . . . . ?
C34 N33 C37 C36 -0.2(4) . . . . ?
C7 O8 C9 C12 -69.1(4) . . . . ?
C7 O8 C9 C11 55.5(5) . . . . ?
C7 O8 C9 C10 171.7(3) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_sa25
_database_code_depnum_ccdc_archive 'CCDC 2164761'
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 Cu N6 O8'
_chemical_formula_weight         632.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.47350(10)
_cell_length_b                   32.9082(6)
_cell_length_c                   10.5219(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3280.26(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27069
_cell_measurement_theta_min      1.9320
_cell_measurement_theta_max      26.6430

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.61240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48716
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7101
_reflns_number_gt                5673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0450P)²+0.6398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_chemical_absolute_configuration S
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Cu01 Cu 1.000000 0.500000 0.34496(5) 0.03856(16) Uani 1 2 d S T P . .
Cu02 Cu 0.500000 0.500000 0.87482(5) 0.04464(17) Uani 1 2 d S T P . .
O003 O 1.0865(3) 0.54371(9) 0.5566(3) 0.0576(7) Uani 1 1 d . . . . .
O004 O 1.1264(3) 0.54742(8) 0.3503(2) 0.0474(7) Uani 1 1 d . . . . .
N005 N 0.6662(3) 0.53164(9) 0.8236(3) 0.0442(7) Uani 1 1 d . . . . .
O006 O 0.4539(3) 0.69178(8) 0.9497(3) 0.0584(8) Uani 1 1 d . . . . .
N007 N 0.3158(3) 0.63793(9) 0.9584(3) 0.0435(8) Uani 1 1 d . . . . .
O008 O 1.1211(3) 0.66267(9) 0.7361(3) 0.0644(8) Uani 1 1 d . . . . .
O009 O 1.0463(3) 0.65694(9) 0.5318(3) 0.0617(8) Uani 1 1 d . . . . .
N00A N 0.8362(3) 0.53469(10) 0.3029(3) 0.0443(8) Uani 1 1 d . . . . .
N00B N 1.2142(4) 0.61642(11) 0.6020(3) 0.0500(9) Uani 1 1 d . . . . .
O00C O 0.5000(4) 0.64141(9) 1.0914(3) 0.0750(9) Uani 1 1 d . . . . .
C00D C 1.1408(3) 0.56009(11) 0.4630(4) 0.0402(8) Uani 1 1 d . . . . .
N00E N 0.8515(4) 0.54805(12) 0.7130(4) 0.0600(10) Uani 1 1 d . . . . .
N00F N 0.6510(4) 0.55335(13) 0.1958(3) 0.0662(11) Uani 1 1 d . . . . .
H00F H 0.575320 0.551855 0.150865 0.079 Uiso 1 1 calc R U . . .
C00G C 0.2685(4) 0.59874(11) 1.0056(4) 0.0380(8) Uani 1 1 d . . . . .
H00G H 0.283674 0.597743 1.097668 0.046 Uiso 1 1 calc R U . . .
C00H C 0.1110(4) 0.59314(11) 0.9786(4) 0.0442(9) Uani 1 1 d . . . . .
H00H H 0.096141 0.595805 0.886807 0.053 Uiso 1 1 calc R U . . .
C00I C 1.1277(4) 0.64666(12) 0.6319(4) 0.0465(9) Uani 1 1 d . . . . .
C00J C 1.2301(4) 0.59843(12) 0.4773(3) 0.0440(9) Uani 1 1 d . . . . .
H00J H 1.192445 0.618210 0.416468 0.053 Uiso 1 1 calc R U . . .
C00K C 0.7657(4) 0.51814(13) 0.7466(4) 0.0500(10) Uani 1 1 d . . . . .
H00K H 0.774323 0.491344 0.719622 0.060 Uiso 1 1 calc R U . . .
C00L C 0.6928(4) 0.57251(12) 0.8378(5) 0.0552(11) Uani 1 1 d . . . . .
H00L H 0.639390 0.590353 0.886564 0.066 Uiso 1 1 calc R U . . .
C00M C 0.8070(5) 0.58257(14) 0.7707(5) 0.0633(12) Uani 1 1 d . . . . .
H00M H 0.847966 0.608181 0.764714 0.076 Uiso 1 1 calc R U . . .
O00N O 0.4163(3) 0.54033(9) 1.0179(5) 0.1063(16) Uani 1 1 d . . . . .
C00O C 0.4295(4) 0.65559(12) 1.0073(4) 0.0462(9) Uani 1 1 d . . . . .
C00P C 0.0614(4) 0.55111(12) 1.0189(4) 0.0544(10) Uani 1 1 d . . . . .
H00I H 0.114933 0.530815 0.974557 0.082 Uiso 1 1 calc R U . . .
H00N H -0.036928 0.548065 0.998904 0.082 Uiso 1 1 calc R U . . .
H00O H 0.074774 0.547921 1.108829 0.082 Uiso 1 1 calc R U . . .
C00Q C 0.7285(4) 0.52196(15) 0.2347(4) 0.0554(11) Uani 1 1 d . . . . .
H00Q H 0.709207 0.494880 0.216238 0.067 Uiso 1 1 calc R U . . .
O00R O 0.3580(4) 0.56163(12) 0.8287(5) 0.0975(15) Uani 1 1 d . . . . .
C00S C 1.3858(4) 0.59194(14) 0.4419(4) 0.0608(12) Uani 1 1 d . . . . .
H00S H 1.388763 0.584151 0.352047 0.073 Uiso 1 1 calc R U . . .
C00T C 0.3543(4) 0.56477(13) 0.9432(6) 0.0633(13) Uani 1 1 d . . . . .
C00U C 0.5816(5) 0.71470(13) 0.9799(5) 0.0604(12) Uani 1 1 d . . . . .
C00V C 0.9680(5) 0.69487(13) 0.5259(4) 0.0617(12) Uani 1 1 d . . . . .
C00W C 0.8253(5) 0.57599(14) 0.3059(5) 0.0596(12) Uani 1 1 d . . . . .
H00W H 0.887127 0.593363 0.347811 0.072 Uiso 1 1 calc R U . . .
C00X C 0.0253(5) 0.62599(13) 1.0450(6) 0.0866(17) Uani 1 1 d . . . . .
H00P H 0.048929 0.626451 1.133696 0.130 Uiso 1 1 calc R U . . .
H00R H -0.073497 0.620314 1.035309 0.130 Uiso 1 1 calc R U . . .
H00T H 0.046478 0.651924 1.007813 0.130 Uiso 1 1 calc R U . . .
C00Y C 0.7111(5) 0.58782(16) 0.2385(5) 0.0677(13) Uani 1 1 d . . . . .
H00Y H 0.680324 0.614286 0.224628 0.081 Uiso 1 1 calc R U . . .
C00Z C 1.4543(5) 0.55829(18) 0.5165(5) 0.0870(17) Uani 1 1 d . . . . .
H00A H 1.461292 0.566122 0.604171 0.131 Uiso 1 1 calc R U . . .
H00C H 1.547002 0.553193 0.483308 0.131 Uiso 1 1 calc R U . . .
H00D H 1.398288 0.534073 0.509658 0.131 Uiso 1 1 calc R U . . .
C010 C 0.7105(5) 0.68905(16) 0.9560(7) 0.0959(19) Uani 1 1 d . . . . .
H01M H 0.714181 0.667406 1.017103 0.144 Uiso 1 1 calc R U . . .
H01N H 0.793618 0.705568 0.963841 0.144 Uiso 1 1 calc R U . . .
H01O H 0.706020 0.677830 0.871909 0.144 Uiso 1 1 calc R U . . .
C011 C 1.4671(7) 0.63181(18) 0.4552(7) 0.121(3) Uani 1 1 d . . . . .
H01A H 1.424856 0.652099 0.401771 0.182 Uiso 1 1 calc R U . . .
H01B H 1.563472 0.627698 0.430019 0.182 Uiso 1 1 calc R U . . .
H01C H 1.464129 0.640687 0.542036 0.182 Uiso 1 1 calc R U . . .
C012 C 0.9028(7) 0.69323(18) 0.3937(5) 0.098(2) Uani 1 1 d . . . . .
H01D H 0.976421 0.691500 0.331198 0.148 Uiso 1 1 calc R U . . .
H01E H 0.848114 0.717348 0.379337 0.148 Uiso 1 1 calc R U . . .
H01F H 0.842878 0.669800 0.387195 0.148 Uiso 1 1 calc R U . . .
C013 C 0.5748(6) 0.74930(15) 0.8831(6) 0.0935(18) Uani 1 1 d . . . . .
H01P H 0.575057 0.738217 0.798674 0.140 Uiso 1 1 calc R U . . .
H01Q H 0.655211 0.766727 0.893751 0.140 Uiso 1 1 calc R U . . .
H01R H 0.489903 0.764675 0.896002 0.140 Uiso 1 1 calc R U . . .
C014 C 1.0676(8) 0.72959(16) 0.5389(7) 0.112(2) Uani 1 1 d . . . . .
H01G H 1.110838 0.728812 0.621395 0.168 Uiso 1 1 calc R U . . .
H01H H 1.016894 0.754663 0.529161 0.168 Uiso 1 1 calc R U . . .
H01I H 1.139161 0.727707 0.474643 0.168 Uiso 1 1 calc R U . . .
C015 C 0.5739(7) 0.73088(18) 1.1110(6) 0.104(2) Uani 1 1 d . . . . .
H01S H 0.481880 0.742145 1.125660 0.155 Uiso 1 1 calc R U . . .
H01T H 0.643956 0.751680 1.121855 0.155 Uiso 1 1 calc R U . . .
H01U H 0.590963 0.709316 1.170495 0.155 Uiso 1 1 calc R U . . .
C016 C 0.8553(7) 0.69592(19) 0.6280(6) 0.107(2) Uani 1 1 d . . . . .
H01J H 0.792636 0.673263 0.617011 0.160 Uiso 1 1 calc R U . . .
H01K H 0.802873 0.720789 0.621395 0.160 Uiso 1 1 calc R U . . .
H01L H 0.899011 0.694361 0.710130 0.160 Uiso 1 1 calc R U . . .
H00E H 0.923(4) 0.5451(11) 0.673(4) 0.040(11) Uiso 1 1 d . . . . .
H007 H 0.278(4) 0.6473(12) 0.898(4) 0.049(12) Uiso 1 1 d . . . . .
H00B H 1.250(4) 0.6063(11) 0.658(4) 0.042(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O004 1.968(3) 2_765 ?
Cu01 O004 1.968(3) . ?
Cu01 N00A 1.977(3) . ?
Cu01 N00A 1.977(3) 2_765 ?
Cu02 N005 1.963(3) 2_665 ?
Cu02 N005 1.963(3) . ?
Cu02 O00N 2.158(5) 2_665 ?
Cu02 O00N 2.158(5) . ?
O003 C00D 1.234(4) . ?
O004 C00D 1.265(4) . ?
N005 C00K 1.320(5) . ?
N005 C00L 1.376(5) . ?
O006 C00O 1.356(5) . ?
O006 C00U 1.461(5) . ?
N007 C00O 1.328(5) . ?
N007 C00G 1.452(5) . ?
N007 H007 0.79(4) . ?
O008 C00I 1.218(5) . ?
O009 C00I 1.348(5) . ?
O009 C00V 1.453(5) . ?
N00A C00Q 1.316(5) . ?
N00A C00W 1.363(5) . ?
N00B C00I 1.327(5) . ?
N00B C00J 1.448(5) . ?
N00B H00B 0.76(4) . ?
O00C C00O 1.203(5) . ?
C00D C00J 1.527(5) . ?
N00E C00K 1.325(5) . ?
N00E C00M 1.355(6) . ?
N00E H00E 0.80(4) . ?
N00F C00Q 1.332(5) . ?
N00F C00Y 1.347(6) . ?
N00F H00F 0.8600 . ?
C00G C00T 1.530(6) . ?
C00G C00H 1.530(5) . ?
C00G H00G 0.9800 . ?
C00H C00P 1.521(5) . ?
C00H C00X 1.522(5) . ?
C00H H00H 0.9800 . ?
C00J C00S 1.536(5) . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9300 . ?
C00L C00M 1.333(6) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
O00N C00T 1.269(6) . ?
C00P H00I 0.9600 . ?
C00P H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00Q H00Q 0.9300 . ?
O00R C00T 1.210(7) . ?
C00S C00Z 1.505(7) . ?
C00S C011 1.528(6) . ?
C00S H00S 0.9800 . ?
C00U C015 1.480(7) . ?
C00U C010 1.506(6) . ?
C00U C013 1.529(7) . ?
C00V C014 1.488(7) . ?
C00V C016 1.514(7) . ?
C00V C012 1.523(7) . ?
C00W C00Y 1.351(6) . ?
C00W H00W 0.9300 . ?
C00X H00P 0.9600 . ?
C00X H00R 0.9600 . ?
C00X H00T 0.9600 . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9600 . ?
C00Z H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C010 H01M 0.9600 . ?
C010 H01N 0.9600 . ?
C010 H01O 0.9600 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01P 0.9600 . ?
C013 H01Q 0.9600 . ?
C013 H01R 0.9600 . ?
C014 H01G 0.9600 . ?
C014 H01H 0.9600 . ?
C014 H01I 0.9600 . ?
C015 H01S 0.9600 . ?
C015 H01T 0.9600 . ?
C015 H01U 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C016 H01L 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
O004 Cu01 O004 176.75(16) 2_765 . ?
O004 Cu01 N00A 89.23(12) 2_765 . ?
O004 Cu01 N00A 91.49(12) . . ?
O004 Cu01 N00A 91.49(12) 2_765 2_765 ?
O004 Cu01 N00A 89.24(12) . 2_765 ?
N00A Cu01 N00A 154.15(18) . 2_765 ?
N005 Cu02 N005 148.14(19) 2_665 . ?
N005 Cu02 O00N 99.20(12) 2_665 2_665 ?
N005 Cu02 O00N 102.89(12) . 2_665 ?
N005 Cu02 O00N 102.89(12) 2_665 . ?
N005 Cu02 O00N 99.20(12) . . ?
O00N Cu02 O00N 91.5(2) 2_665 . ?
C00D O004 Cu01 110.7(2) . . ?
C00K N005 C00L 105.3(3) . . ?
C00K N005 Cu02 124.2(3) . . ?
C00L N005 Cu02 129.5(3) . . ?
C00O O006 C00U 119.8(3) . . ?
C00O N007 C00G 120.4(3) . . ?
C00O N007 H007 120(3) . . ?
C00G N007 H007 119(3) . . ?
C00I O009 C00V 122.7(3) . . ?
C00Q N00A C00W 105.7(4) . . ?
C00Q N00A Cu01 123.2(3) . . ?
C00W N00A Cu01 129.0(3) . . ?
C00I N00B C00J 125.8(4) . . ?
C00I N00B H00B 115(3) . . ?
C00J N00B H00B 119(3) . . ?
O003 C00D O004 124.0(4) . . ?
O003 C00D C00J 120.9(3) . . ?
O004 C00D C00J 115.1(3) . . ?
C00K N00E C00M 108.2(4) . . ?
C00K N00E H00E 124(3) . . ?
C00M N00E H00E 127(3) . . ?
C00Q N00F C00Y 108.5(4) . . ?
C00Q N00F H00F 125.7 . . ?
C00Y N00F H00F 125.7 . . ?
N007 C00G C00T 109.8(3) . . ?
N007 C00G C00H 110.1(3) . . ?
C00T C00G C00H 110.5(3) . . ?
N007 C00G H00G 108.8 . . ?
C00T C00G H00G 108.8 . . ?
C00H C00G H00G 108.8 . . ?
C00P C00H C00X 110.7(3) . . ?
C00P C00H C00G 111.0(3) . . ?
C00X C00H C00G 110.5(3) . . ?
C00P C00H H00H 108.2 . . ?
C00X C00H H00H 108.2 . . ?
C00G C00H H00H 108.2 . . ?
O008 C00I N00B 124.7(4) . . ?
O008 C00I O009 124.4(4) . . ?
N00B C00I O009 110.9(3) . . ?
N00B C00J C00D 111.7(3) . . ?
N00B C00J C00S 112.1(3) . . ?
C00D C00J C00S 113.2(3) . . ?
N00B C00J H00J 106.4 . . ?
C00D C00J H00J 106.4 . . ?
C00S C00J H00J 106.4 . . ?
N005 C00K N00E 110.6(4) . . ?
N005 C00K H00K 124.7 . . ?
N00E C00K H00K 124.7 . . ?
C00M C00L N005 109.5(4) . . ?
C00M C00L H00L 125.2 . . ?
N005 C00L H00L 125.2 . . ?
C00L C00M N00E 106.3(4) . . ?
C00L C00M H00M 126.8 . . ?
N00E C00M H00M 126.8 . . ?
C00T O00N Cu02 97.3(4) . . ?
O00C C00O N007 124.4(4) . . ?
O00C C00O O006 125.1(4) . . ?
N007 C00O O006 110.5(3) . . ?
C00H C00P H00I 109.5 . . ?
C00H C00P H00N 109.5 . . ?
H00I C00P H00N 109.5 . . ?
C00H C00P H00O 109.5 . . ?
H00I C00P H00O 109.5 . . ?
H00N C00P H00O 109.5 . . ?
N00A C00Q N00F 110.4(4) . . ?
N00A C00Q H00Q 124.8 . . ?
N00F C00Q H00Q 124.8 . . ?
C00Z C00S C011 111.5(5) . . ?
C00Z C00S C00J 113.0(4) . . ?
C011 C00S C00J 110.0(4) . . ?
C00Z C00S H00S 107.3 . . ?
C011 C00S H00S 107.3 . . ?
C00J C00S H00S 107.3 . . ?
O00R C00T O00N 123.3(5) . . ?
O00R C00T C00G 120.3(5) . . ?
O00N C00T C00G 116.3(5) . . ?
O006 C00U C015 110.3(4) . . ?
O006 C00U C010 110.3(3) . . ?
C015 C00U C010 113.4(5) . . ?
O006 C00U C013 101.8(4) . . ?
C015 C00U C013 110.5(4) . . ?
C010 C00U C013 109.9(4) . . ?
O009 C00V C014 109.4(4) . . ?
O009 C00V C016 110.4(4) . . ?
C014 C00V C016 111.3(5) . . ?
O009 C00V C012 102.5(4) . . ?
C014 C00V C012 111.6(5) . . ?
C016 C00V C012 111.3(5) . . ?
C00Y C00W N00A 109.6(5) . . ?
C00Y C00W H00W 125.2 . . ?
N00A C00W H00W 125.2 . . ?
C00H C00X H00P 109.5 . . ?
C00H C00X H00R 109.5 . . ?
H00P C00X H00R 109.5 . . ?
C00H C00X H00T 109.5 . . ?
H00P C00X H00T 109.5 . . ?
H00R C00X H00T 109.5 . . ?
N00F C00Y C00W 105.7(4) . . ?
N00F C00Y H00Y 127.1 . . ?
C00W C00Y H00Y 127.1 . . ?
C00S C00Z H00A 109.5 . . ?
C00S C00Z H00C 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
C00S C00Z H00D 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C00U C010 H01M 109.5 . . ?
C00U C010 H01N 109.5 . . ?
H01M C010 H01N 109.5 . . ?
C00U C010 H01O 109.5 . . ?
H01M C010 H01O 109.5 . . ?
H01N C010 H01O 109.5 . . ?
C00S C011 H01A 109.5 . . ?
C00S C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00S C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00V C012 H01D 109.5 . . ?
C00V C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00V C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00U C013 H01P 109.5 . . ?
C00U C013 H01Q 109.5 . . ?
H01P C013 H01Q 109.5 . . ?
C00U C013 H01R 109.5 . . ?
H01P C013 H01R 109.5 . . ?
H01Q C013 H01R 109.5 . . ?
C00V C014 H01G 109.5 . . ?
C00V C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00V C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00U C015 H01S 109.5 . . ?
C00U C015 H01T 109.5 . . ?
H01S C015 H01T 109.5 . . ?
C00U C015 H01U 109.5 . . ?
H01S C015 H01U 109.5 . . ?
H01T C015 H01U 109.5 . . ?
C00V C016 H01J 109.5 . . ?
C00V C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00V C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 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
Cu01 O004 C00D O003 2.5(5) . . . . ?
Cu01 O004 C00D C00J -176.6(2) . . . . ?
C00O N007 C00G C00T -81.7(4) . . . . ?
C00O N007 C00G C00H 156.4(3) . . . . ?
N007 C00G C00H C00P 176.1(3) . . . . ?
C00T C00G C00H C00P 54.6(4) . . . . ?
N007 C00G C00H C00X -60.7(4) . . . . ?
C00T C00G C00H C00X 177.8(4) . . . . ?
C00J N00B C00I O008 -176.2(4) . . . . ?
C00J N00B C00I O009 4.7(6) . . . . ?
C00V O009 C00I O008 16.6(6) . . . . ?
C00V O009 C00I N00B -164.3(4) . . . . ?
C00I N00B C00J C00D -96.4(5) . . . . ?
C00I N00B C00J C00S 135.4(4) . . . . ?
O003 C00D C00J N00B -12.9(5) . . . . ?
O004 C00D C00J N00B 166.2(3) . . . . ?
O003 C00D C00J C00S 114.8(4) . . . . ?
O004 C00D C00J C00S -66.1(4) . . . . ?
C00L N005 C00K N00E 0.1(5) . . . . ?
Cu02 N005 C00K N00E 169.8(3) . . . . ?
C00M N00E C00K N005 0.3(5) . . . . ?
C00K N005 C00L C00M -0.5(5) . . . . ?
Cu02 N005 C00L C00M -169.4(3) . . . . ?
N005 C00L C00M N00E 0.7(5) . . . . ?
C00K N00E C00M C00L -0.6(5) . . . . ?
C00G N007 C00O O00C -0.3(6) . . . . ?
C00G N007 C00O O006 -179.8(3) . . . . ?
C00U O006 C00O O00C 6.4(6) . . . . ?
C00U O006 C00O N007 -174.1(3) . . . . ?
C00W N00A C00Q N00F -0.3(5) . . . . ?
Cu01 N00A C00Q N00F -165.3(3) . . . . ?
C00Y N00F C00Q N00A 0.9(5) . . . . ?
N00B C00J C00S C00Z 71.3(5) . . . . ?
C00D C00J C00S C00Z -56.2(5) . . . . ?
N00B C00J C00S C011 -54.1(5) . . . . ?
C00D C00J C00S C011 178.5(4) . . . . ?
Cu02 O00N C00T O00R -1.9(5) . . . . ?
Cu02 O00N C00T C00G 176.3(3) . . . . ?
N007 C00G C00T O00R -56.9(5) . . . . ?
C00H C00G C00T O00R 64.8(5) . . . . ?
N007 C00G C00T O00N 124.8(4) . . . . ?
C00H C00G C00T O00N -113.5(4) . . . . ?
C00O O006 C00U C015 -69.8(5) . . . . ?
C00O O006 C00U C010 56.3(6) . . . . ?
C00O O006 C00U C013 172.9(4) . . . . ?
C00I O009 C00V C014 57.9(5) . . . . ?
C00I O009 C00V C016 -64.9(6) . . . . ?
C00I O009 C00V C012 176.5(4) . . . . ?
C00Q N00A C00W C00Y -0.3(5) . . . . ?
Cu01 N00A C00W C00Y 163.4(3) . . . . ?
C00Q N00F C00Y C00W -1.0(5) . . . . ?
N00A C00W C00Y N00F 0.8(5) . . . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_sa-26b
_database_code_depnum_ccdc_archive 'CCDC 2236140'
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 N6 O8 Zn'
_chemical_formula_weight         634.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1857(2)
_cell_length_b                   33.2856(10)
_cell_length_c                   10.6487(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3255.86(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17984
_cell_measurement_theta_min      1.9100
_cell_measurement_theta_max      25.8450

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48051
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7061
_reflns_number_gt                4501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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)+(0.0376P)²+0.1345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_chemical_absolute_configuration S
_refine_ls_number_reflns         7061
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.500000 0.500000 0.12793(6) 0.03471(19) Uani 1 2 d S T P . .
Zn2 Zn 1.000000 0.500000 0.63048(6) 0.0375(2) Uani 1 2 d S T P . .
O3 O 0.4144(3) 0.46075(8) 0.0028(3) 0.0375(8) Uani 1 1 d . . . . .
O18 O 1.1590(4) 0.44340(11) 0.6853(3) 0.0543(10) Uani 1 1 d . . . . .
O32 O 1.0803(3) 0.45944(8) 0.4962(3) 0.0430(8) Uani 1 1 d . . . . .
O23 O 1.0372(4) 0.34551(9) 0.4661(3) 0.0598(10) Uani 1 1 d . . . . .
O8 O 0.4417(4) 0.30918(9) 0.0427(3) 0.0639(9) Uani 1 1 d . . . . .
N35 N 0.6628(4) 0.46870(11) 0.2062(3) 0.0382(10) Uani 1 1 d . . . . .
O28 O 1.1056(4) 0.34257(8) 0.2612(3) 0.0571(9) Uani 1 1 d . . . . .
N41 N 1.1660(4) 0.53226(11) 0.7021(3) 0.0398(10) Uani 1 1 d . . . . .
N6 N 0.3046(4) 0.36325(10) 0.0353(3) 0.0449(9) Uani 1 1 d . . . . .
H6 H 0.257087 0.351282 0.093995 0.054 Uiso 1 1 calc R U . . .
N33 N 0.8552(4) 0.45094(12) 0.3138(3) 0.0499(11) Uani 1 1 d . . . . .
H33 H 0.929350 0.452381 0.362885 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7668(5) 0.48120(14) 0.2825(4) 0.0442(14) Uani 1 1 d . . . . .
H34 H 0.777147 0.507504 0.310533 0.053 Uiso 1 1 calc R U . . .
N38 N 1.3532(4) 0.55128(14) 0.8136(4) 0.0553(12) Uani 1 1 d . . . . .
H38 H 1.426807 0.550108 0.863424 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3407(5) 0.43465(13) 0.0669(4) 0.0338(12) Uani 1 1 d . . . . .
C36 C 0.6875(6) 0.42843(15) 0.1885(5) 0.0474(15) Uani 1 1 d . . . . .
H36 H 0.631037 0.411405 0.139235 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2574(4) 0.40273(13) -0.0059(4) 0.0369(12) Uani 1 1 d . . . . .
H5 H 0.277908 0.405720 -0.095714 0.044 Uiso 1 1 calc R U . . .
N21 N 1.1985(4) 0.38890(10) 0.3939(3) 0.0453(9) Uani 1 1 d . . . . .
H21 H 1.232733 0.403207 0.333439 0.054 Uiso 1 1 calc R U . . .
O17 O 0.3355(4) 0.43580(9) 0.1824(3) 0.0449(9) Uani 1 1 d . . . . .
C37 C 0.8067(6) 0.41754(14) 0.2540(5) 0.0518(14) Uani 1 1 d . . . . .
H37 H 0.847822 0.392033 0.257482 0.062 Uiso 1 1 calc R U . . .
C19 C 1.1528(5) 0.43689(14) 0.5718(5) 0.0396(13) Uani 1 1 d . . . . .
C14 C 0.0940(5) 0.40691(13) 0.0161(5) 0.0459(12) Uani 1 1 d . . . . .
H14 H 0.075467 0.401124 0.104918 0.055 Uiso 1 1 calc R U . . .
C20 C 1.2358(5) 0.40044(14) 0.5232(4) 0.0403(12) Uani 1 1 d . . . . .
H20 H 1.206120 0.377841 0.576307 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0407(5) 0.44945(13) -0.0097(4) 0.0569(15) Uani 1 1 d . . . . .
H16A H 0.094217 0.468058 0.041495 0.085 Uiso 1 1 calc R U . . .
H16B H -0.061039 0.451307 0.009952 0.085 Uiso 1 1 calc R U . . .
H16C H 0.055503 0.455803 -0.096673 0.085 Uiso 1 1 calc R U . . .
C22 C 1.1143(5) 0.35742(12) 0.3647(4) 0.0425(11) Uani 1 1 d . . . . .
C7 C 0.4195(6) 0.34511(15) -0.0153(5) 0.0561(14) Uani 1 1 d . . . . .
C39 C 1.3022(6) 0.58492(16) 0.7571(5) 0.0553(14) Uani 1 1 d . . . . .
H39 H 1.338087 0.610929 0.764718 0.066 Uiso 1 1 calc R U . . .
C42 C 1.2705(5) 0.52032(16) 0.7792(4) 0.0502(15) Uani 1 1 d . . . . .
H42 H 1.284228 0.493962 0.805568 0.060 Uiso 1 1 calc R U . . .
C40 C 1.1883(6) 0.57253(17) 0.6877(5) 0.0512(16) Uani 1 1 d . . . . .
H40 H 1.132356 0.589167 0.636780 0.061 Uiso 1 1 calc R U . . .
C30 C 1.4820(7) 0.36796(17) 0.5011(6) 0.109(2) Uani 1 1 d . . . . .
H30A H 1.443423 0.344911 0.543781 0.163 Uiso 1 1 calc R U . . .
H30B H 1.583534 0.370769 0.520706 0.163 Uiso 1 1 calc R U . . .
H30C H 1.470539 0.364585 0.412084 0.163 Uiso 1 1 calc R U . . .
O13 O 0.4904(5) 0.35847(11) -0.0986(4) 0.0958(14) Uani 1 1 d . . . . .
C29 C 1.4009(5) 0.40530(15) 0.5431(5) 0.0584(14) Uani 1 1 d . . . . .
H29 H 1.416635 0.407903 0.633780 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5743(6) 0.28661(15) 0.0178(6) 0.0664(15) Uani 1 1 d . . . . .
C24 C 0.9679(6) 0.30604(15) 0.4715(5) 0.0667(16) Uani 1 1 d . . . . .
C31 C 1.4599(5) 0.44289(16) 0.4832(5) 0.0738(18) Uani 1 1 d . . . . .
H31A H 1.449916 0.441047 0.393662 0.111 Uiso 1 1 calc R U . . .
H31B H 1.560951 0.445832 0.504457 0.111 Uiso 1 1 calc R U . . .
H31C H 1.406637 0.465748 0.513321 0.111 Uiso 1 1 calc R U . . .
C15 C 0.0099(7) 0.37618(14) -0.0611(6) 0.0864(19) Uani 1 1 d . . . . .
H15A H 0.033078 0.379487 -0.148372 0.130 Uiso 1 1 calc R U . . .
H15B H -0.092638 0.380086 -0.048827 0.130 Uiso 1 1 calc R U . . .
H15C H 0.036356 0.349582 -0.034675 0.130 Uiso 1 1 calc R U . . .
C10 C 0.5655(7) 0.25272(15) 0.1147(6) 0.105(2) Uani 1 1 d . . . . .
H10A H 0.554269 0.263999 0.197069 0.157 Uiso 1 1 calc R U . . .
H10B H 0.653175 0.237054 0.111628 0.157 Uiso 1 1 calc R U . . .
H10C H 0.483526 0.235845 0.096053 0.157 Uiso 1 1 calc R U . . .
C26 C 1.0826(8) 0.27463(16) 0.4555(7) 0.117(3) Uani 1 1 d . . . . .
H26A H 1.130359 0.278312 0.376126 0.175 Uiso 1 1 calc R U . . .
H26B H 1.038476 0.248496 0.458006 0.175 Uiso 1 1 calc R U . . .
H26C H 1.152628 0.276893 0.522017 0.175 Uiso 1 1 calc R U . . .
C11 C 0.7036(6) 0.31255(17) 0.0478(7) 0.117(2) Uani 1 1 d . . . . .
H11A H 0.710655 0.333779 -0.012882 0.176 Uiso 1 1 calc R U . . .
H11B H 0.790509 0.296563 0.045388 0.176 Uiso 1 1 calc R U . . .
H11C H 0.692122 0.323870 0.130150 0.176 Uiso 1 1 calc R U . . .
C12 C 0.5728(15) 0.2711(3) -0.1141(10) 0.128(3) Uani 1 1 d . . . . .
H12A H 0.587493 0.289670 -0.162981 0.192 Uiso 1 1 calc R U . . .
C27 C 0.8478(7) 0.30239(17) 0.3763(5) 0.096(2) Uani 1 1 d . . . . .
H27A H 0.773845 0.321977 0.393860 0.144 Uiso 1 1 calc R U . . .
H27B H 0.806415 0.275942 0.380513 0.144 Uiso 1 1 calc R U . . .
H27C H 0.886458 0.306923 0.293749 0.144 Uiso 1 1 calc R U . . .
C25 C 0.9054(8) 0.30578(18) 0.6055(5) 0.113(3) Uani 1 1 d . . . . .
H25A H 0.982555 0.310247 0.664771 0.169 Uiso 1 1 calc R U . . .
H25B H 0.860750 0.280237 0.621948 0.169 Uiso 1 1 calc R U . . .
H25C H 0.834033 0.326677 0.613572 0.169 Uiso 1 1 calc R U . . .
H12B H 0.469(10) 0.255(2) -0.121(9) 0.20(4) Uiso 1 1 d . . . . .
H12C H 0.637(8) 0.2556(19) -0.119(7) 0.12(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N35 2.004(4) . ?
Zn1 N35 2.004(4) 2_665 ?
Zn1 O3 2.025(3) . ?
Zn1 O3 2.025(3) 2_665 ?
Zn2 N41 2.015(4) 2_765 ?
Zn2 N41 2.015(4) . ?
Zn2 O32 2.100(3) 2_765 ?
Zn2 O32 2.100(3) . ?
Zn2 O18 2.454(4) . ?
Zn2 O18 2.454(4) 2_765 ?
O3 C4 1.296(5) . ?
O18 C19 1.228(5) . ?
O32 C19 1.287(5) . ?
O23 C22 1.351(5) . ?
O23 C24 1.461(5) . ?
O8 C7 1.361(5) . ?
O8 C9 1.455(5) . ?
N35 C34 1.321(5) . ?
N35 C36 1.372(5) . ?
O28 C22 1.211(5) . ?
N41 C42 1.323(5) . ?
N41 C40 1.364(5) . ?
N6 C7 1.330(6) . ?
N6 C5 1.452(5) . ?
N6 H6 0.8600 . ?
N33 C34 1.336(5) . ?
N33 C37 1.356(5) . ?
N33 H33 0.8600 . ?
C34 H34 0.9300 . ?
N38 C42 1.332(6) . ?
N38 C39 1.355(6) . ?
N38 H38 0.8600 . ?
C4 O17 1.232(5) . ?
C4 C5 1.522(6) . ?
C36 C37 1.348(7) . ?
C36 H36 0.9300 . ?
C5 C14 1.526(6) . ?
C5 H5 0.9800 . ?
N21 C22 1.339(5) . ?
N21 C20 1.470(5) . ?
N21 H21 0.8600 . ?
C37 H37 0.9300 . ?
C19 C20 1.524(6) . ?
C14 C15 1.522(6) . ?
C14 C16 1.523(6) . ?
C14 H14 0.9800 . ?
C20 C29 1.539(6) . ?
C20 H20 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 O13 1.187(6) . ?
C39 C40 1.346(7) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C30 C29 1.517(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 C31 1.506(6) . ?
C29 H29 0.9800 . ?
C9 C12 1.497(11) . ?
C9 C11 1.503(7) . ?
C9 C10 1.531(7) . ?
C24 C26 1.494(8) . ?
C24 C27 1.503(7) . ?
C24 C25 1.539(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.8200 . ?
C12 H12B 1.10(8) . ?
C12 H12C 0.79(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
N35 Zn1 N35 130.8(2) . 2_665 ?
N35 Zn1 O3 103.18(13) . . ?
N35 Zn1 O3 108.63(13) 2_665 . ?
N35 Zn1 O3 108.62(13) . 2_665 ?
N35 Zn1 O3 103.17(13) 2_665 2_665 ?
O3 Zn1 O3 97.71(16) . 2_665 ?
N41 Zn2 N41 135.5(2) 2_765 . ?
N41 Zn2 O32 109.55(13) 2_765 2_765 ?
N41 Zn2 O32 100.42(14) . 2_765 ?
N41 Zn2 O32 100.42(14) 2_765 . ?
N41 Zn2 O32 109.55(13) . . ?
O32 Zn2 O32 94.18(16) 2_765 . ?
N41 Zn2 O18 87.21(13) 2_765 . ?
N41 Zn2 O18 82.46(15) . . ?
O32 Zn2 O18 149.80(13) 2_765 . ?
O32 Zn2 O18 57.28(11) . . ?
N41 Zn2 O18 82.46(15) 2_765 2_765 ?
N41 Zn2 O18 87.20(13) . 2_765 ?
O32 Zn2 O18 57.28(11) 2_765 2_765 ?
O32 Zn2 O18 149.80(13) . 2_765 ?
O18 Zn2 O18 152.49(18) . 2_765 ?
C4 O3 Zn1 106.8(3) . . ?
C19 O18 Zn2 82.8(3) . . ?
C19 O32 Zn2 97.5(3) . . ?
C22 O23 C24 121.6(4) . . ?
C7 O8 C9 119.7(4) . . ?
C34 N35 C36 105.8(4) . . ?
C34 N35 Zn1 129.2(4) . . ?
C36 N35 Zn1 125.0(4) . . ?
C42 N41 C40 104.8(5) . . ?
C42 N41 Zn2 128.6(4) . . ?
C40 N41 Zn2 126.5(4) . . ?
C7 N6 C5 121.7(4) . . ?
C7 N6 H6 119.2 . . ?
C5 N6 H6 119.2 . . ?
C34 N33 C37 107.5(4) . . ?
C34 N33 H33 126.2 . . ?
C37 N33 H33 126.2 . . ?
N35 C34 N33 110.8(4) . . ?
N35 C34 H34 124.6 . . ?
N33 C34 H34 124.6 . . ?
C42 N38 C39 108.6(4) . . ?
C42 N38 H38 125.7 . . ?
C39 N38 H38 125.7 . . ?
O17 C4 O3 121.7(4) . . ?
O17 C4 C5 120.7(4) . . ?
O3 C4 C5 117.6(4) . . ?
C37 C36 N35 109.0(5) . . ?
C37 C36 H36 125.5 . . ?
N35 C36 H36 125.5 . . ?
N6 C5 C4 109.1(3) . . ?
N6 C5 C14 109.3(4) . . ?
C4 C5 C14 110.7(4) . . ?
N6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C14 C5 H5 109.2 . . ?
C22 N21 C20 123.8(4) . . ?
C22 N21 H21 118.1 . . ?
C20 N21 H21 118.1 . . ?
C36 C37 N33 106.8(4) . . ?
C36 C37 H37 126.6 . . ?
N33 C37 H37 126.6 . . ?
O18 C19 O32 122.4(5) . . ?
O18 C19 C20 116.9(5) . . ?
O32 C19 C20 120.7(4) . . ?
C15 C14 C16 111.4(4) . . ?
C15 C14 C5 110.8(4) . . ?
C16 C14 C5 111.9(4) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C5 C14 H14 107.5 . . ?
N21 C20 C19 114.2(4) . . ?
N21 C20 C29 112.7(4) . . ?
C19 C20 C29 111.2(4) . . ?
N21 C20 H20 106.0 . . ?
C19 C20 H20 106.0 . . ?
C29 C20 H20 106.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O28 C22 N21 124.7(4) . . ?
O28 C22 O23 125.0(4) . . ?
N21 C22 O23 110.3(4) . . ?
O13 C7 N6 124.6(5) . . ?
O13 C7 O8 125.9(5) . . ?
N6 C7 O8 109.5(5) . . ?
C40 C39 N38 105.1(5) . . ?
C40 C39 H39 127.5 . . ?
N38 C39 H39 127.5 . . ?
N41 C42 N38 110.6(5) . . ?
N41 C42 H42 124.7 . . ?
N38 C42 H42 124.7 . . ?
C39 C40 N41 110.8(5) . . ?
C39 C40 H40 124.6 . . ?
N41 C40 H40 124.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C29 C30 112.2(5) . . ?
C31 C29 C20 112.6(4) . . ?
C30 C29 C20 110.9(5) . . ?
C31 C29 H29 106.9 . . ?
C30 C29 H29 106.9 . . ?
C20 C29 H29 106.9 . . ?
O8 C9 C12 110.0(7) . . ?
O8 C9 C11 109.0(4) . . ?
C12 C9 C11 113.9(7) . . ?
O8 C9 C10 102.3(5) . . ?
C12 C9 C10 112.2(6) . . ?
C11 C9 C10 108.8(5) . . ?
O23 C24 C26 108.5(5) . . ?
O23 C24 C27 111.5(4) . . ?
C26 C24 C27 112.6(5) . . ?
O23 C24 C25 101.8(4) . . ?
C26 C24 C25 111.4(5) . . ?
C27 C24 C25 110.6(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 104(5) . . ?
H12A C12 H12B 118.3 . . ?
C9 C12 H12C 106(6) . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109(7) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C36 N35 C34 N33 -0.2(5) . . . . ?
Zn1 N35 C34 N33 -179.8(3) . . . . ?
C37 N33 C34 N35 0.6(5) . . . . ?
Zn1 O3 C4 O17 -2.0(5) . . . . ?
Zn1 O3 C4 C5 176.7(3) . . . . ?
C34 N35 C36 C37 -0.4(6) . . . . ?
Zn1 N35 C36 C37 179.3(3) . . . . ?
C7 N6 C5 C4 -86.6(5) . . . . ?
C7 N6 C5 C14 152.3(4) . . . . ?
O17 C4 C5 N6 -58.1(6) . . . . ?
O3 C4 C5 N6 123.2(4) . . . . ?
O17 C4 C5 C14 62.2(6) . . . . ?
O3 C4 C5 C14 -116.5(5) . . . . ?
N35 C36 C37 N33 0.8(6) . . . . ?
C34 N33 C37 C36 -0.8(6) . . . . ?
Zn2 O18 C19 O32 0.7(4) . . . . ?
Zn2 O18 C19 C20 -179.3(4) . . . . ?
Zn2 O32 C19 O18 -0.8(5) . . . . ?
Zn2 O32 C19 C20 179.2(3) . . . . ?
N6 C5 C14 C15 -62.3(5) . . . . ?
C4 C5 C14 C15 177.5(4) . . . . ?
N6 C5 C14 C16 172.8(3) . . . . ?
C4 C5 C14 C16 52.6(5) . . . . ?
C22 N21 C20 C19 -104.1(5) . . . . ?
C22 N21 C20 C29 127.7(5) . . . . ?
O18 C19 C20 N21 166.9(4) . . . . ?
O32 C19 C20 N21 -13.1(6) . . . . ?
O18 C19 C20 C29 -64.1(6) . . . . ?
O32 C19 C20 C29 115.9(5) . . . . ?
C20 N21 C22 O28 -164.5(4) . . . . ?
C20 N21 C22 O23 17.6(6) . . . . ?
C24 O23 C22 O28 18.9(7) . . . . ?
C24 O23 C22 N21 -163.1(4) . . . . ?
C5 N6 C7 O13 -1.9(8) . . . . ?
C5 N6 C7 O8 178.4(4) . . . . ?
C9 O8 C7 O13 10.0(8) . . . . ?
C9 O8 C7 N6 -170.2(4) . . . . ?
C42 N38 C39 C40 -0.7(6) . . . . ?
C40 N41 C42 N38 1.0(5) . . . . ?
Zn2 N41 C42 N38 -174.8(3) . . . . ?
C39 N38 C42 N41 -0.2(5) . . . . ?
N38 C39 C40 N41 1.3(6) . . . . ?
C42 N41 C40 C39 -1.4(6) . . . . ?
Zn2 N41 C40 C39 174.5(3) . . . . ?
N21 C20 C29 C31 73.3(5) . . . . ?
C19 C20 C29 C31 -56.4(6) . . . . ?
N21 C20 C29 C30 -53.4(6) . . . . ?
C19 C20 C29 C30 176.9(4) . . . . ?
C7 O8 C9 C12 -68.9(7) . . . . ?
C7 O8 C9 C11 56.6(7) . . . . ?
C7 O8 C9 C10 171.7(4) . . . . ?
C22 O23 C24 C26 58.5(6) . . . . ?
C22 O23 C24 C27 -66.1(6) . . . . ?
C22 O23 C24 C25 176.1(5) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048



