# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_20180112a_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1850860'
loop_
_audit_author_name
_audit_author_address
'do not know'
;do not know
China
;
_audit_update_record             
;
2018-06-21 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H28 N8 O12 Zn2), H2 O'
_chemical_formula_sum            'C88 H58 N16 O25 Zn4'
_chemical_formula_weight         2000.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H37O4N2Zn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.2580(8)
_cell_length_b                   13.3387(5)
_cell_length_c                   18.2492(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.427(5)
_cell_angle_gamma                90
_cell_volume                     4197.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6910
_cell_measurement_theta_min      4.1340
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.864
_diffrn_reflns_theta_min         4.190
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -39.00   0.50    4.50    --  -33.50-176.00 131.00   90
  2  ω      3.00  29.00   0.50    4.50    --  -33.50  77.00  30.00   52
  3  ω     -7.00  34.00   0.50    4.50    --  -33.50  57.00  60.00   82
  4  ω    -58.00 -21.00   0.50    4.50    --  -33.50  77.00  30.00   74
  5  ω    -48.00  -8.00   0.50    4.50    --  -33.50  37.00-120.00   80
  6  ω     22.00 106.00   0.50    4.50    --   36.47  77.00 150.00  168
  7  ω     64.00 108.00   0.50    4.50    --   36.47 178.00-180.00   88
  8  ω     66.00 104.00   0.50    4.50    --   36.47  77.00   0.00   76
  9  ω     18.00  44.00   0.50    4.50    --   36.47  77.00   0.00   52
 10  ω     48.00  77.00   0.50    4.50    --   36.47 -99.00 -60.00   58
 11  ω     68.00  94.00   0.50    4.50    --   36.47  77.00 -90.00   52
 12  ω     -4.00  37.00   0.50    4.50    --   36.47 -99.00 -60.00   82
 13  ω     76.00 109.00   0.50    4.50    --   36.47 178.00   0.00   66
 14  ω     29.00  62.00   0.50    4.50    --   36.47 -99.00 150.00   66
 15  ω     52.00  80.00   0.50   25.00    --  108.00 -30.00 -30.00   56
 16  ω     47.00 107.00   0.50   25.00    --  108.00 -94.00 -90.00  120
 17  ω     37.00  90.00   0.50   25.00    --  108.00 -30.00-120.00  106
 18  ω     39.00  85.00   0.50   25.00    --  108.00 -30.00  90.00   92
 19  ω     57.00  86.00   0.50   25.00    --  108.00 -45.00-180.00   58
 20  ω     37.00  80.00   0.50   25.00    --  108.00 -30.00 -60.00   86
 21  ω     39.00  80.00   0.50   25.00    --  108.00 -30.00  30.00   82
 22  ω     38.00 101.00   0.50   25.00    --  108.00-111.00  60.00  126
 23  ω    150.00 176.00   0.50   25.00    --  108.00  45.00 -90.00   52
 24  ω     99.00 129.00   0.50   25.00    --  108.00  45.00 -90.00   60
 25  ω     86.00 176.00   0.50   25.00    --  108.00  77.00   0.00  180
 26  ω     45.00 128.00   0.50   25.00    --  108.00 -61.00-120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239538000
_diffrn_orient_matrix_UB_12      -0.0795691000
_diffrn_orient_matrix_UB_13      0.0455611000
_diffrn_orient_matrix_UB_21      -0.0013869000
_diffrn_orient_matrix_UB_22      0.0809706000
_diffrn_orient_matrix_UB_23      0.0595022000
_diffrn_orient_matrix_UB_31      -0.0860958000
_diffrn_orient_matrix_UB_32      0.0208865000
_diffrn_orient_matrix_UB_33      -0.0572102000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5681
_reflns_number_total             7278
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7385(10)
 0.2615(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O7(0.25) H7A(0.25) H7B(0.25)
5.a Riding coordinates:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), N1(H1)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C0AA C 0.52531(17) 0.0854(2) 0.42632(17) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.4326(2) -0.3002(3) 0.3255(2) 0.0373(7) Uani 1 1 d . . . . .
C2 C 0.37770(18) -0.1912(3) 0.13989(19) 0.0326(7) Uani 1 1 d . . . . .
C3 C 0.41531(17) -0.1955(2) 0.29687(18) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.39138(17) -0.1511(2) 0.22124(18) 0.0271(6) Uani 1 1 d . . . . .
C5 C 0.39347(16) -0.0340(2) 0.30484(17) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.38091(17) 0.0602(2) 0.33906(17) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.44170(17) 0.1120(2) 0.40200(17) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.4246(2) 0.1941(3) 0.4372(2) 0.0411(8) Uani 1 1 d . . . . .
H8 H 0.4644 0.2276 0.4800 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3486(2) 0.2271(3) 0.4095(3) 0.0544(10) Uani 1 1 d . . . . .
H9 H 0.3376 0.2819 0.4340 0.065 Uiso 1 1 calc R . . . .
C10 C 0.2899(2) 0.1781(4) 0.3455(3) 0.0562(11) Uani 1 1 d . . . . .
H10 H 0.2392 0.2016 0.3257 0.067 Uiso 1 1 calc R . . . .
C11 C 0.3052(2) 0.0945(3) 0.3105(2) 0.0414(8) Uani 1 1 d . . . . .
H11 H 0.2649 0.0613 0.2679 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6093(2) 0.2276(3) 0.2928(2) 0.0503(9) Uani 1 1 d . . . . .
H12 H 0.5606 0.2012 0.2595 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6246(3) 0.3243(4) 0.2806(3) 0.0627(12) Uani 1 1 d . . . . .
H13 H 0.5869 0.3631 0.2400 0.075 Uiso 1 1 calc R . . . .
C14 C 0.6965(3) 0.3635(4) 0.3294(3) 0.0605(11) Uani 1 1 d . . . . .
H14 H 0.7079 0.4297 0.3228 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7519(2) 0.3038(3) 0.3882(2) 0.0448(8) Uani 1 1 d . . . . .
H15 H 0.8011 0.3287 0.4213 0.054 Uiso 1 1 calc R . . . .
C16 C 0.73268(18) 0.2059(3) 0.39705(19) 0.0328(7) Uani 1 1 d . . . . .
C17 C 0.78814(18) 0.1337(3) 0.45647(19) 0.0322(7) Uani 1 1 d . . . . .
C18 C 0.8664(2) 0.1547(3) 0.5012(2) 0.0448(8) Uani 1 1 d . . . . .
H18 H 0.8860 0.2173 0.4975 0.054 Uiso 1 1 calc R . . . .
C19 C 0.9147(2) 0.0816(4) 0.5512(3) 0.0606(12) Uani 1 1 d . . . . .
H19 H 0.9675 0.0939 0.5809 0.073 Uiso 1 1 calc R . . . .
C20 C 0.8843(3) -0.0100(4) 0.5569(3) 0.0589(11) Uani 1 1 d . . . . .
H20 H 0.9162 -0.0602 0.5905 0.071 Uiso 1 1 calc R . . . .
C21 C 0.8057(2) -0.0258(3) 0.5119(2) 0.0440(8) Uani 1 1 d . . . . .
H21 H 0.7849 -0.0871 0.5164 0.053 Uiso 1 1 calc R . . . .
N1 N 0.41608(15) -0.1196(2) 0.34827(15) 0.0288(5) Uani 1 1 d . . . . .
H1 H 0.4289 -0.1259 0.3996 0.035 Uiso 1 1 calc R . . . .
N2 N 0.37790(14) -0.0512(2) 0.22739(14) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.66172(16) 0.1691(2) 0.35076(18) 0.0372(6) Uani 1 1 d . . . . .
N4 N 0.75847(16) 0.0441(2) 0.46232(16) 0.0334(6) Uani 1 1 d . . . . .
O1 O 0.44958(19) -0.3216(2) 0.39610(16) 0.0524(7) Uani 1 1 d . . . . .
O2 O 0.42602(18) -0.3672(2) 0.27062(17) 0.0495(7) Uani 1 1 d . . . . .
H2 H 0.4146 -0.3394 0.2267 0.074 Uiso 1 1 calc GR . . . .
O3 O 0.38783(17) -0.2833(2) 0.13420(15) 0.0473(6) Uani 1 1 d . . . . .
O4 O 0.35594(15) -0.12942(19) 0.08254(14) 0.0419(6) Uani 1 1 d . . . . .
O5 O 0.53808(13) 0.0500(2) 0.36947(14) 0.0404(6) Uani 1 1 d . . . . .
O6 O 0.57572(13) 0.1036(2) 0.49695(13) 0.0375(5) Uani 1 1 d . . . . .
Zn1 Zn 0.64277(2) 0.01998(3) 0.38104(2) 0.03149(16) Uani 1 1 d . . . . .
O7 O 0.6153(16) 0.5216(18) 0.6388(17) 0.132(8) Uani 0.25 1 d . U P . .
H7A H 0.5982 0.5176 0.5872 0.199 Uiso 0.25 1 d R . P . .
H7B H 0.6640 0.5283 0.6567 0.199 Uiso 0.25 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA C7 1.510(4) . ?
C0AA O5 1.260(4) . ?
C0AA O6 1.244(4) . ?
C1 C3 1.477(5) . ?
C1 O1 1.214(4) . ?
C1 O2 1.305(4) . ?
C2 C4 1.487(4) . ?
C2 O3 1.254(4) . ?
C2 O4 1.249(4) . ?
C3 C4 1.379(4) . ?
C3 N1 1.375(4) . ?
C4 N2 1.372(4) . ?
C5 C6 1.470(4) . ?
C5 N1 1.348(4) . ?
C5 N2 1.328(4) . ?
C6 C7 1.404(4) . ?
C6 C11 1.390(4) . ?
C7 C8 1.381(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.363(7) . ?
C12 N3 1.340(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 C17 1.487(5) . ?
C16 N3 1.339(4) . ?
C17 C18 1.386(5) . ?
C17 N4 1.350(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9300 . ?
C21 N4 1.335(5) . ?
N1 H1 0.8600 . ?
N2 Zn1 2.067(2) 2_655 ?
N3 Zn1 2.139(3) . ?
N4 Zn1 2.080(3) . ?
O2 H2 0.8200 . ?
O4 Zn1 2.097(3) 2_655 ?
O5 Zn1 1.973(2) . ?
Zn1 N2 2.067(2) 2_655 ?
Zn1 O4 2.097(3) 2_655 ?
O7 H7A 0.8496 . ?
O7 H7B 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 C0AA C7 114.8(3) . . ?
O6 C0AA C7 119.8(3) . . ?
O6 C0AA O5 125.3(3) . . ?
O1 C1 C3 120.6(3) . . ?
O1 C1 O2 122.8(3) . . ?
O2 C1 C3 116.5(3) . . ?
O3 C2 C4 118.0(3) . . ?
O4 C2 C4 116.3(3) . . ?
O4 C2 O3 125.7(3) . . ?
C4 C3 C1 133.0(3) . . ?
N1 C3 C1 121.5(3) . . ?
N1 C3 C4 105.3(3) . . ?
C3 C4 C2 132.6(3) . . ?
N2 C4 C2 118.4(3) . . ?
N2 C4 C3 109.0(3) . . ?
N1 C5 C6 123.1(3) . . ?
N2 C5 C6 126.7(3) . . ?
N2 C5 N1 109.9(3) . . ?
C7 C6 C5 122.3(3) . . ?
C11 C6 C5 117.8(3) . . ?
C11 C6 C7 119.9(3) . . ?
C6 C7 C0AA 121.1(3) . . ?
C8 C7 C0AA 119.6(3) . . ?
C8 C7 C6 119.1(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C13 C12 H12 118.7 . . ?
N3 C12 H12 118.7 . . ?
N3 C12 C13 122.6(4) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 123.5(3) . . ?
N3 C16 C15 121.5(3) . . ?
N3 C16 C17 115.0(3) . . ?
C18 C17 C16 122.6(3) . . ?
N4 C17 C16 116.0(3) . . ?
N4 C17 C18 121.3(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 118.9 . . ?
N4 C21 C20 122.2(4) . . ?
N4 C21 H21 118.9 . . ?
C3 N1 H1 125.7 . . ?
C5 N1 C3 108.7(2) . . ?
C5 N1 H1 125.7 . . ?
C4 N2 Zn1 109.31(18) . 2_655 ?
C5 N2 C4 107.1(3) . . ?
C5 N2 Zn1 142.7(2) . 2_655 ?
C12 N3 Zn1 126.2(3) . . ?
C16 N3 C12 118.9(3) . . ?
C16 N3 Zn1 114.9(2) . . ?
C17 N4 Zn1 115.9(2) . . ?
C21 N4 C17 119.2(3) . . ?
C21 N4 Zn1 124.5(2) . . ?
C1 O2 H2 109.5 . . ?
C2 O4 Zn1 114.2(2) . 2_655 ?
C0AA O5 Zn1 123.6(2) . . ?
N2 Zn1 N3 99.33(11) 2_655 . ?
N2 Zn1 N4 116.26(10) 2_655 . ?
N2 Zn1 O4 80.62(10) 2_655 2_655 ?
N4 Zn1 N3 77.80(11) . . ?
N4 Zn1 O4 93.62(11) . 2_655 ?
O4 Zn1 N3 170.47(10) 2_655 . ?
O5 Zn1 N2 103.80(9) . 2_655 ?
O5 Zn1 N3 93.86(11) . . ?
O5 Zn1 N4 139.86(10) . . ?
O5 Zn1 O4 95.40(11) . 2_655 ?
H7A O7 H7B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O6 0.86 1.95 2.766(3) 157.6 5_656
O2 H2 O3 0.82 1.70 2.522(4) 178.1 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.912
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7385(10) 7588 2327 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2615(10) 7568 2327 nmt 0.0982 -0.0020 1.0973 0.0006 -1.0005 -0.0004 0.9018
0.0014 -0.0993

_twin_special_details            
;
Component 2 rotated by 179.9771° 
 around [0.77 0.00 0.63] (reciprocal) or [0.71 -0.00 0.71] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1973441'
loop_
_audit_author_name
_audit_author_address
'Qing Xu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-04-24 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         'C48 H28 Cu2 N8 O12, 3(H2 O)'
_chemical_formula_sum            'C48 H34 Cu2 N8 O15'
_chemical_formula_weight         1089.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7608(7)
_cell_length_b                   11.4406(8)
_cell_length_c                   11.5187(8)
_cell_angle_alpha                96.599(6)
_cell_angle_beta                 107.619(6)
_cell_angle_gamma                113.073(7)
_cell_volume                     1087.12(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3099
_cell_measurement_theta_max      70.7530
_cell_measurement_theta_min      4.1770

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    1.952
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7649
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.178
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_full        67.067
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3879
_reflns_number_gt                3219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_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)+(0.0723P)²+0.3546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3879
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.2291(4) 0.7547(3) 0.8474(3) 0.0433(7) Uani 1 1 d . . . . .
C2 C 0.2568(3) 0.8903(3) 0.8998(3) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.3209(3) 0.9678(3) 1.0204(3) 0.0327(6) Uani 1 1 d . . . . .
C4 C 0.3908(4) 0.9459(3) 1.1449(3) 0.0387(7) Uani 1 1 d . . . . .
C5 C 0.2403(3) 1.0761(3) 0.8981(3) 0.0316(6) Uani 1 1 d . . . . .
C6 C 0.2043(4) 1.1799(3) 0.8516(3) 0.0320(6) Uani 1 1 d . . . . .
C7 C 0.3291(4) 1.3084(3) 0.8918(3) 0.0377(7) Uani 1 1 d . . . . .
H7 H 0.429(4) 1.319(3) 0.940(3) 0.045 Uiso 1 1 d . U . . .
C8 C 0.2988(4) 1.4097(3) 0.8556(3) 0.0412(7) Uani 1 1 d . . . . .
H8 H 0.382(4) 1.496(4) 0.883(3) 0.049 Uiso 1 1 d . U . . .
C9 C 0.1461(4) 1.3847(3) 0.7776(3) 0.0428(7) Uani 1 1 d . . . . .
H9 H 0.124(4) 1.454(4) 0.746(3) 0.051 Uiso 1 1 d . U . . .
C10 C 0.0233(4) 1.2566(3) 0.7345(3) 0.0413(7) Uani 1 1 d . . . . .
H10 H -0.072(5) 1.240(4) 0.687(3) 0.050 Uiso 1 1 d . U . . .
C11 C 0.0504(4) 1.1541(3) 0.7727(3) 0.0334(6) Uani 1 1 d . . . . .
C12 C -0.0924(4) 1.0213(3) 0.7361(3) 0.0401(7) Uani 1 1 d . . . . .
C13 C -0.1341(4) 0.7115(4) 0.8964(3) 0.0442(8) Uani 1 1 d . . . . .
H13 H -0.053(4) 0.798(4) 0.954(3) 0.053 Uiso 1 1 d . U . . .
C14 C -0.1054(5) 0.6008(5) 0.9069(4) 0.0589(10) Uani 1 1 d . . . . .
H14 H -0.010(5) 0.620(4) 0.968(4) 0.071 Uiso 1 1 d . U . . .
C15 C -0.2176(5) 0.4792(4) 0.8309(4) 0.0558(10) Uani 1 1 d . . . . .
H15 H -0.195(5) 0.406(4) 0.841(4) 0.067 Uiso 1 1 d . U . . .
C16 C -0.3642(4) 0.4625(3) 0.7428(3) 0.0447(8) Uani 1 1 d . . . . .
C17 C -0.3844(4) 0.5773(3) 0.7391(3) 0.0333(6) Uani 1 1 d . . . . .
C18 C -0.5296(3) 0.5705(3) 0.6535(3) 0.0334(6) Uani 1 1 d . . . . .
C19 C -0.6516(4) 0.4488(3) 0.5698(3) 0.0443(8) Uani 1 1 d . . . . .
C20 C -0.7905(4) 0.4494(4) 0.4882(3) 0.0544(10) Uani 1 1 d . . . . .
H20 H -0.886(5) 0.371(4) 0.430(4) 0.065 Uiso 1 1 d . U . . .
C21 C -0.8016(4) 0.5654(4) 0.4925(3) 0.0553(10) Uani 1 1 d . . . . .
H21 H -0.900(5) 0.559(4) 0.433(4) 0.066 Uiso 1 1 d . U . . .
C22 C -0.6737(4) 0.6831(4) 0.5791(3) 0.0436(7) Uani 1 1 d . . . . .
H22 H -0.677(4) 0.759(4) 0.592(4) 0.052 Uiso 1 1 d . U . . .
C23 C -0.4904(5) 0.3399(3) 0.6575(4) 0.0560(10) Uani 1 1 d . . . . .
H23 H -0.477(5) 0.255(4) 0.655(4) 0.067 Uiso 1 1 d . U . . .
C24 C -0.6248(5) 0.3344(3) 0.5748(4) 0.0589(11) Uani 1 1 d . . . . .
H24 H -0.718(5) 0.256(4) 0.511(4) 0.071 Uiso 1 1 d . U . . .
Cu1 Cu -0.34067(5) 0.83816(4) 0.78764(4) 0.03452(16) Uani 1 1 d . . . . .
N1 N 0.2073(3) 0.9608(2) 0.8234(2) 0.0351(5) Uani 1 1 d . . . . .
H1A H 0.163008 0.936114 0.742265 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3101(3) 1.0834(2) 1.0185(2) 0.0309(5) Uani 1 1 d . . . . .
N3 N -0.2706(3) 0.6989(2) 0.8139(2) 0.0333(5) Uani 1 1 d . . . . .
N4 N -0.5415(3) 0.6849(2) 0.6580(2) 0.0332(5) Uani 1 1 d . . . . .
O1 O 0.1494(3) 0.6978(2) 0.7365(2) 0.0568(7) Uani 1 1 d . . . . .
O2 O 0.2928(3) 0.7005(2) 0.9291(3) 0.0600(7) Uani 1 1 d D . . . .
H2 H 0.342(5) 0.753(4) 1.013(2) 0.090 Uiso 1 1 d D U . . .
O3 O 0.4095(3) 0.8445(2) 1.1482(2) 0.0569(7) Uani 1 1 d . . . . .
O4 O -0.144(2) 0.9507(17) 0.6310(15) 0.0556(19) Uani 0.32(2) 1 d . . P A 2
O4A O -0.1928(12) 0.9735(8) 0.6216(6) 0.0556(19) Uani 0.68(2) 1 d . . P A 1
O5 O 0.4293(3) 1.0351(2) 1.2418(2) 0.0441(5) Uani 1 1 d . . . . .
O6 O -0.1172(3) 0.9786(2) 0.8268(2) 0.0443(5) Uani 1 1 d . . . . .
O7 O 0.470(2) 0.9508(11) 0.4817(12) 0.127(4) Uani 0.5 1 d . . P B -1
H7A H 0.542(9) 1.019(8) 0.570(6) 0.14(3) Uiso 1 1 d . . . C -1
O8 O 0.0908(10) 0.9146(7) 0.5641(5) 0.0787(14) Uani 0.503(5) 1 d . . P D 2
H8A H 0.150291 0.941296 0.522498 0.118 Uiso 0.503(5) 1 d R U P D 2
H8B H 0.025541 0.948236 0.552258 0.118 Uiso 0.503(5) 1 d R U P D 2
O8A O 0.2241(10) 0.9548(7) 0.5875(5) 0.0787(14) Uani 0.497(5) 1 d . . P D 1
H8AA H 0.314469 0.971315 0.582118 0.118 Uiso 0.497(5) 1 d R U P D 1
H8AB H 0.221929 1.026675 0.612558 0.118 Uiso 0.497(5) 1 d R U P D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.212(4) . ?
C1 O2 1.318(4) . ?
C1 C2 1.484(4) . ?
C2 C3 1.365(4) . ?
C2 N1 1.367(4) . ?
C3 N2 1.370(3) . ?
C3 C4 1.485(4) . ?
C4 O3 1.247(4) . ?
C4 O5 1.270(4) . ?
C5 N2 1.323(4) . ?
C5 N1 1.350(4) . ?
C5 C6 1.477(4) . ?
C6 C11 1.391(4) . ?
C6 C7 1.399(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.91(4) . ?
C8 C9 1.381(5) . ?
C8 H8 0.94(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.97(4) . ?
C10 C11 1.389(4) . ?
C10 H10 0.85(4) . ?
C11 C12 1.506(4) . ?
C12 O4 1.207(16) . ?
C12 O6 1.252(4) . ?
C12 O4A 1.277(8) . ?
C13 N3 1.323(4) . ?
C13 C14 1.411(5) . ?
C13 H13 0.99(4) . ?
C14 C15 1.359(6) . ?
C14 H14 0.90(4) . ?
C15 C16 1.406(5) . ?
C15 H15 0.96(4) . ?
C16 C17 1.406(4) . ?
C16 C23 1.430(5) . ?
C17 N3 1.358(4) . ?
C17 C18 1.427(4) . ?
C18 N4 1.355(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.399(5) . ?
C19 C24 1.436(5) . ?
C20 C21 1.370(6) . ?
C20 H20 0.98(4) . ?
C21 C22 1.409(5) . ?
C21 H21 0.97(4) . ?
C22 N4 1.325(4) . ?
C22 H22 0.87(4) . ?
C23 C24 1.340(6) . ?
C23 H23 1.03(4) . ?
C24 H24 0.99(4) . ?
Cu1 O5 1.971(2) 2_577 ?
Cu1 N3 1.985(2) . ?
Cu1 O6 2.008(2) . ?
Cu1 N4 2.019(2) . ?
Cu1 N2 2.192(2) 2_577 ?
N1 H1A 0.8600 . ?
O2 H2 0.938(19) . ?
O7 H7A 1.05(6) . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8504 . ?
O8A H8AA 0.8501 . ?
O8A H8AB 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 121.1(3) . . ?
O2 C1 C2 115.8(3) . . ?
C3 C2 N1 105.8(2) . . ?
C3 C2 C1 132.6(3) . . ?
N1 C2 C1 121.5(3) . . ?
C2 C3 N2 109.6(3) . . ?
C2 C3 C4 132.0(3) . . ?
N2 C3 C4 118.4(2) . . ?
O3 C4 O5 124.5(3) . . ?
O3 C4 C3 119.2(3) . . ?
O5 C4 C3 116.3(3) . . ?
N2 C5 N1 110.7(2) . . ?
N2 C5 C6 124.8(2) . . ?
N1 C5 C6 124.6(3) . . ?
C11 C6 C7 119.7(3) . . ?
C11 C6 C5 122.0(3) . . ?
C7 C6 C5 118.3(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 123(2) . . ?
C6 C7 H7 116(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119(2) . . ?
C7 C8 H8 120(2) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 121(2) . . ?
C10 C9 H9 119(2) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 121(3) . . ?
C11 C10 H10 118(3) . . ?
C10 C11 C6 119.3(3) . . ?
C10 C11 C12 118.0(3) . . ?
C6 C11 C12 122.4(3) . . ?
O4 C12 O6 122.8(9) . . ?
O6 C12 O4A 124.6(4) . . ?
O4 C12 C11 118.8(9) . . ?
O6 C12 C11 115.0(3) . . ?
O4A C12 C11 119.0(4) . . ?
N3 C13 C14 120.9(3) . . ?
N3 C13 H13 120(2) . . ?
C14 C13 H13 119(2) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 126(3) . . ?
C13 C14 H14 113(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 118(3) . . ?
C16 C15 H15 121(3) . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 C23 125.2(3) . . ?
C17 C16 C23 118.7(3) . . ?
N3 C17 C16 123.3(3) . . ?
N3 C17 C18 116.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
N4 C18 C19 123.3(3) . . ?
N4 C18 C17 116.8(3) . . ?
C19 C18 C17 119.9(3) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C24 125.2(3) . . ?
C18 C19 C24 118.0(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 115(2) . . ?
C19 C20 H20 125(2) . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 115(2) . . ?
C22 C21 H21 125(2) . . ?
N4 C22 C21 121.6(3) . . ?
N4 C22 H22 113(3) . . ?
C21 C22 H22 125(3) . . ?
C24 C23 C16 120.8(3) . . ?
C24 C23 H23 118(2) . . ?
C16 C23 H23 121(2) . . ?
C23 C24 C19 122.3(3) . . ?
C23 C24 H24 127(2) . . ?
C19 C24 H24 110(2) . . ?
O5 Cu1 N3 175.06(10) 2_577 . ?
O5 Cu1 O6 91.11(10) 2_577 . ?
N3 Cu1 O6 93.83(10) . . ?
O5 Cu1 N4 93.35(10) 2_577 . ?
N3 Cu1 N4 82.49(10) . . ?
O6 Cu1 N4 147.31(10) . . ?
O5 Cu1 N2 80.71(9) 2_577 2_577 ?
N3 Cu1 N2 99.46(9) . 2_577 ?
O6 Cu1 N2 87.76(9) . 2_577 ?
N4 Cu1 N2 124.92(9) . 2_577 ?
C5 N1 C2 107.8(2) . . ?
C5 N1 H1A 126.1 . . ?
C2 N1 H1A 126.1 . . ?
C5 N2 C3 106.1(2) . . ?
C5 N2 Cu1 145.0(2) . 2_577 ?
C3 N2 Cu1 103.98(17) . 2_577 ?
C13 N3 C17 119.2(3) . . ?
C13 N3 Cu1 127.9(2) . . ?
C17 N3 Cu1 112.82(19) . . ?
C22 N4 C18 118.7(3) . . ?
C22 N4 Cu1 129.7(2) . . ?
C18 N4 Cu1 111.57(19) . . ?
C1 O2 H2 113(3) . . ?
C4 O5 Cu1 115.87(19) . 2_577 ?
C12 O6 Cu1 115.8(2) . . ?
H8A O8 H8B 109.5 . . ?
H8AA O8A H8AB 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
O1 C1 C2 C3 169.6(3) . . . . ?
O2 C1 C2 C3 -8.7(5) . . . . ?
O1 C1 C2 N1 -6.5(5) . . . . ?
O2 C1 C2 N1 175.1(3) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C1 C2 C3 N2 -176.1(3) . . . . ?
N1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 O3 6.1(5) . . . . ?
N2 C3 C4 O3 -176.2(3) . . . . ?
C2 C3 C4 O5 -174.6(3) . . . . ?
N2 C3 C4 O5 3.0(4) . . . . ?
N2 C5 C6 C11 -125.8(3) . . . . ?
N1 C5 C6 C11 54.6(4) . . . . ?
N2 C5 C6 C7 52.4(4) . . . . ?
N1 C5 C6 C7 -127.2(3) . . . . ?
C11 C6 C7 C8 1.5(4) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C11 2.6(5) . . . . ?
C9 C10 C11 C6 -2.4(5) . . . . ?
C9 C10 C11 C12 172.2(3) . . . . ?
C7 C6 C11 C10 0.3(4) . . . . ?
C5 C6 C11 C10 178.5(3) . . . . ?
C7 C6 C11 C12 -174.0(3) . . . . ?
C5 C6 C11 C12 4.2(4) . . . . ?
C10 C11 C12 O4 80.8(12) . . . . ?
C6 C11 C12 O4 -104.8(11) . . . . ?
C10 C11 C12 O6 -119.1(3) . . . . ?
C6 C11 C12 O6 55.2(4) . . . . ?
C10 C11 C12 O4A 48.3(7) . . . . ?
C6 C11 C12 O4A -137.3(7) . . . . ?
N3 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C14 C15 C16 C23 179.5(4) . . . . ?
C15 C16 C17 N3 0.8(5) . . . . ?
C23 C16 C17 N3 -178.4(3) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C23 C16 C17 C18 1.2(5) . . . . ?
N3 C17 C18 N4 -2.0(4) . . . . ?
C16 C17 C18 N4 178.3(3) . . . . ?
N3 C17 C18 C19 178.0(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
N4 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
N4 C18 C19 C24 -179.6(3) . . . . ?
C17 C18 C19 C24 0.3(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C24 C19 C20 C21 -179.9(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 N4 -0.3(6) . . . . ?
C15 C16 C23 C24 -178.5(4) . . . . ?
C17 C16 C23 C24 0.6(5) . . . . ?
C16 C23 C24 C19 -2.0(6) . . . . ?
C20 C19 C24 C23 -178.3(4) . . . . ?
C18 C19 C24 C23 1.5(5) . . . . ?
N2 C5 N1 C2 0.6(3) . . . . ?
C6 C5 N1 C2 -179.7(3) . . . . ?
C3 C2 N1 C5 -0.6(3) . . . . ?
C1 C2 N1 C5 176.4(3) . . . . ?
N1 C5 N2 C3 -0.3(3) . . . . ?
C6 C5 N2 C3 180.0(3) . . . . ?
N1 C5 N2 Cu1 -148.6(3) . . . 2_577 ?
C6 C5 N2 Cu1 31.7(5) . . . 2_577 ?
C2 C3 N2 C5 -0.1(3) . . . . ?
C4 C3 N2 C5 -178.2(3) . . . . ?
C2 C3 N2 Cu1 161.8(2) . . . 2_577 ?
C4 C3 N2 Cu1 -16.3(3) . . . 2_577 ?
C14 C13 N3 C17 0.2(5) . . . . ?
C14 C13 N3 Cu1 177.2(3) . . . . ?
C16 C17 N3 C13 -1.1(4) . . . . ?
C18 C17 N3 C13 179.2(3) . . . . ?
C16 C17 N3 Cu1 -178.4(2) . . . . ?
C18 C17 N3 Cu1 1.9(3) . . . . ?
C21 C22 N4 C18 0.7(5) . . . . ?
C21 C22 N4 Cu1 178.6(2) . . . . ?
C19 C18 N4 C22 -0.7(4) . . . . ?
C17 C18 N4 C22 179.3(3) . . . . ?
C19 C18 N4 Cu1 -179.0(2) . . . . ?
C17 C18 N4 Cu1 1.1(3) . . . . ?
O3 C4 O5 Cu1 -165.8(3) . . . 2_577 ?
C3 C4 O5 Cu1 14.9(4) . . . 2_577 ?
O4 C12 O6 Cu1 -41.1(12) . . . . ?
O4A C12 O6 Cu1 -6.9(8) . . . . ?
C11 C12 O6 Cu1 159.7(2) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.067

