# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_complex3
_audit_block_doi                 10.5517/cc66btj
_database_code_depnum_ccdc_archive 'CCDC 184847'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b206280c 2002
_audit_update_record             
;
2002-04-29 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H14 O13 Tb2'
_chemical_formula_weight         828.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.024(5)
_cell_length_b                   26.656(16)
_cell_length_c                   11.743(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.018(9)
_cell_angle_gamma                90.00
_cell_volume                     2402(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    5.914
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2314
_exptl_absorpt_correction_T_max  0.5893
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9019
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4038
_reflns_number_gt                3475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+170.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4038
_refine_ls_number_parameters     355
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.587
_refine_ls_shift/su_mean         0.014

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.41566(11) 0.22599(3) 0.84040(7) 0.0127(2) Uani 1 1 d . . .
Tb2 Tb 0.09761(11) 0.19513(3) 1.01304(7) 0.0145(2) Uani 1 1 d . . .
O1 O 0.4313(15) 0.1772(5) 1.0288(11) 0.019(3) Uani 1 1 d . . .
O2 O 0.2579(18) 0.1173(5) 1.0505(12) 0.027(3) Uani 1 1 d . . .
O3 O 0.5843(15) 0.1563(4) 0.8535(11) 0.018(3) Uani 1 1 d . . .
O4 O 0.8722(16) 0.1420(5) 0.9273(11) 0.019(3) Uani 1 1 d U . .
O5 O 0.308(2) 0.2013(5) 0.6409(11) 0.036(4) Uani 1 1 d . . .
O6 O 0.2411(17) 0.2334(4) 0.4592(11) 0.020(3) Uani 1 1 d . . .
O7 O 0.2649(16) 0.2026(5) 0.2332(10) 0.018(3) Uani 1 1 d U . .
O8 O 0.0142(17) 0.1603(5) 0.1833(11) 0.025(3) Uani 1 1 d . . .
O9 O 0.6107(18) 0.2726(5) 0.9839(12) 0.029(3) Uani 1 1 d . . .
O10 O 0.8892(18) 0.2508(5) 1.0168(12) 0.029(3) Uani 1 1 d . . .
O11 O 0.920(2) 0.2789(5) 1.2659(12) 0.031(3) Uani 1 1 d . . .
O12 O 1.1630(15) 0.3249(5) 1.3266(10) 0.017(3) Uani 1 1 d U . .
O13 O 0.6053(18) 0.2642(6) 0.7417(12) 0.029(3) Uani 1 1 d D . .
C1 C 0.407(2) 0.1305(6) 1.0436(14) 0.009(3) Uani 1 1 d U . .
C2 C 0.544(2) 0.0916(6) 1.0587(15) 0.017(4) Uani 1 1 d U . .
C3 C 0.533(3) 0.0491(7) 1.1294(18) 0.026(4) Uani 1 1 d . . .
H3A H 0.4401 0.0472 1.1614 0.031 Uiso 1 1 calc R . .
C4 C 0.654(3) 0.0100(8) 1.154(2) 0.038(5) Uani 1 1 d . . .
H4A H 0.6433 -0.0168 1.2015 0.045 Uiso 1 1 calc R . .
C5 C 0.793(3) 0.0127(8) 1.102(2) 0.039(6) Uani 1 1 d . . .
H5A H 0.8729 -0.0134 1.1154 0.047 Uiso 1 1 calc R . .
C6 C 0.812(3) 0.0524(7) 1.034(2) 0.036(5) Uani 1 1 d . . .
H6A H 0.9075 0.0536 1.0046 0.043 Uiso 1 1 calc R . .
C7 C 0.686(3) 0.0926(6) 1.0082(17) 0.024(4) Uani 1 1 d . . .
C8 C 0.715(2) 0.1338(7) 0.9251(16) 0.021(4) Uani 1 1 d U . .
C9 C 0.287(2) 0.1955(6) 0.5316(15) 0.015(3) Uani 1 1 d U . .
C10 C 0.299(2) 0.1441(7) 0.4794(16) 0.019(4) Uani 1 1 d . . .
C11 C 0.374(3) 0.1065(6) 0.5662(17) 0.032(5) Uani 1 1 d . . .
H11A H 0.4194 0.1145 0.6465 0.038 Uiso 1 1 calc R . .
C12 C 0.377(4) 0.0565(10) 0.525(2) 0.056(8) Uani 1 1 d . . .
H12A H 0.4332 0.0315 0.5778 0.067 Uiso 1 1 calc R . .
C13 C 0.296(3) 0.0449(8) 0.407(2) 0.041(6) Uani 1 1 d . . .
H13A H 0.2867 0.0115 0.3827 0.049 Uiso 1 1 calc R . .
C14 C 0.229(3) 0.0821(8) 0.3227(17) 0.027(4) Uani 1 1 d . . .
H14A H 0.1768 0.0737 0.2433 0.033 Uiso 1 1 calc R . .
C15 C 0.240(3) 0.1323(7) 0.3591(17) 0.025(4) Uani 1 1 d . . .
C16 C 0.161(3) 0.1693(7) 0.2556(16) 0.027(4) Uani 1 1 d . . .
C17 C 0.776(2) 0.2850(6) 1.0175(13) 0.010(3) Uani 1 1 d U . .
C18 C 0.826(2) 0.3369(7) 1.0418(16) 0.020(4) Uani 1 1 d U . .
C19 C 0.764(3) 0.3732(7) 0.9516(19) 0.046(7) Uani 1 1 d . . .
H19A H 0.6766 0.3644 0.8828 0.055 Uiso 1 1 calc R . .
C20 C 0.830(3) 0.4220(9) 0.964(2) 0.036(5) Uiso 1 1 d . . .
H20A H 0.7965 0.4448 0.9014 0.043 Uiso 1 1 calc R . .
C21 C 0.950(3) 0.4357(8) 1.075(2) 0.039(6) Uani 1 1 d . . .
H21A H 0.9905 0.4686 1.0868 0.047 Uiso 1 1 calc R . .
C22 C 1.007(2) 0.4017(7) 1.1640(17) 0.024(4) Uani 1 1 d U . .
H22A H 1.0846 0.4116 1.2361 0.029 Uiso 1 1 calc R . .
C23 C 0.950(3) 0.3519(7) 1.1478(16) 0.022(4) Uani 1 1 d . . .
C24 C 1.010(2) 0.3152(7) 1.2485(15) 0.019(4) Uani 1 1 d . . .
H1 H 0.720(7) 0.253(6) 0.756(15) 0.00(4) Uiso 1 1 d D . .
H2 H 0.526(15) 0.270(6) 0.667(7) 0.00(4) Uiso 1 1 d 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
Tb1 O3 2.277(11) . ?
Tb1 O9 2.300(12) . ?
Tb1 O5 2.342(13) . ?
Tb1 O7 2.405(12) 4_566 ?
Tb1 O13 2.394(15) . ?
Tb1 O12 2.405(12) 4_465 ?
Tb1 O6 2.495(12) 4_566 ?
Tb1 O1 2.538(13) . ?
Tb1 Tb2 3.785(2) . ?
Tb2 O10 2.246(14) 1_455 ?
Tb2 O4 2.286(12) 1_455 ?
Tb2 O6 2.405(12) 4_566 ?
Tb2 O2 2.412(13) . ?
Tb2 O12 2.455(12) 4_465 ?
Tb2 O8 2.468(13) 1_556 ?
Tb2 O7 2.548(11) 1_556 ?
Tb2 O1 2.672(12) . ?
Tb2 C16 2.828(18) 1_556 ?
Tb2 O11 2.917(14) 4_465 ?
Tb2 C1 2.955(16) . ?
Tb2 C24 2.990(18) 4_465 ?
O1 C1 1.28(2) . ?
O2 C1 1.27(2) . ?
O3 C8 1.29(2) . ?
O4 C8 1.27(2) . ?
O4 Tb2 2.286(12) 1_655 ?
O5 C9 1.25(2) . ?
O6 C9 1.30(2) . ?
O6 Tb2 2.405(12) 4_565 ?
O6 Tb1 2.495(12) 4_565 ?
O7 C16 1.29(2) . ?
O7 Tb1 2.405(12) 4_565 ?
O7 Tb2 2.548(11) 1_554 ?
O8 C16 1.26(2) . ?
O8 Tb2 2.468(13) 1_554 ?
O9 C17 1.31(2) . ?
O10 C17 1.29(2) . ?
O10 Tb2 2.246(14) 1_655 ?
O11 C24 1.26(2) . ?
O11 Tb2 2.917(14) 4_666 ?
O12 C24 1.33(2) . ?
O12 Tb1 2.405(12) 4_666 ?
O12 Tb2 2.455(12) 4_666 ?
C1 C2 1.48(2) . ?
C2 C3 1.42(3) . ?
C2 C7 1.43(3) . ?
C3 C4 1.39(3) . ?
C4 C5 1.42(3) . ?
C5 C6 1.36(3) . ?
C6 C7 1.44(3) . ?
C7 C8 1.53(3) . ?
C9 C10 1.51(2) . ?
C10 C15 1.39(3) . ?
C10 C11 1.43(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.39(4) . ?
C13 C14 1.39(3) . ?
C14 C15 1.40(3) . ?
C15 C16 1.55(2) . ?
C16 Tb2 2.828(18) 1_554 ?
C17 C18 1.45(2) . ?
C18 C23 1.40(3) . ?
C18 C19 1.41(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.43(3) . ?
C21 C22 1.36(3) . ?
C22 C23 1.40(3) . ?
C23 C24 1.50(3) . ?
C24 Tb2 2.990(18) 4_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O9 97.3(5) . . ?
O3 Tb1 O5 82.9(5) . . ?
O9 Tb1 O5 149.1(6) . . ?
O3 Tb1 O7 151.6(4) . 4_566 ?
O9 Tb1 O7 94.9(5) . 4_566 ?
O5 Tb1 O7 73.5(5) . 4_566 ?
O3 Tb1 O13 86.0(5) . . ?
O9 Tb1 O13 74.4(5) . . ?
O5 Tb1 O13 74.8(5) . . ?
O7 Tb1 O13 72.7(5) 4_566 . ?
O3 Tb1 O12 91.0(4) . 4_465 ?
O9 Tb1 O12 137.2(5) . 4_465 ?
O5 Tb1 O12 73.5(5) . 4_465 ?
O7 Tb1 O12 97.3(4) 4_566 4_465 ?
O13 Tb1 O12 148.3(4) . 4_465 ?
O3 Tb1 O6 137.4(4) . 4_566 ?
O9 Tb1 O6 74.3(5) . 4_566 ?
O5 Tb1 O6 125.3(5) . 4_566 ?
O7 Tb1 O6 70.7(4) 4_566 4_566 ?
O13 Tb1 O6 128.8(4) . 4_566 ?
O12 Tb1 O6 71.5(4) 4_465 4_566 ?
O3 Tb1 O1 69.3(4) . . ?
O9 Tb1 O1 77.8(4) . . ?
O5 Tb1 O1 129.6(5) . . ?
O7 Tb1 O1 138.7(4) 4_566 . ?
O13 Tb1 O1 139.8(4) . . ?
O12 Tb1 O1 66.1(4) 4_465 . ?
O6 Tb1 O1 68.2(4) 4_566 . ?
O3 Tb1 Tb2 105.5(3) . . ?
O9 Tb1 Tb2 98.4(4) . . ?
O5 Tb1 Tb2 111.4(4) . . ?
O7 Tb1 Tb2 97.9(3) 4_566 . ?
O13 Tb1 Tb2 167.3(4) . . ?
O12 Tb1 Tb2 39.3(3) 4_465 . ?
O6 Tb1 Tb2 38.6(3) 4_566 . ?
O1 Tb1 Tb2 44.8(3) . . ?
O10 Tb2 O4 85.5(5) 1_455 1_455 ?
O10 Tb2 O6 84.1(5) 1_455 4_566 ?
O4 Tb2 O6 138.9(4) 1_455 4_566 ?
O10 Tb2 O2 157.7(5) 1_455 . ?
O4 Tb2 O2 81.9(5) 1_455 . ?
O6 Tb2 O2 117.3(5) 4_566 . ?
O10 Tb2 O12 121.1(5) 1_455 4_465 ?
O4 Tb2 O12 79.7(4) 1_455 4_465 ?
O6 Tb2 O12 72.2(4) 4_566 4_465 ?
O2 Tb2 O12 74.6(4) . 4_465 ?
O10 Tb2 O8 81.5(5) 1_455 1_556 ?
O4 Tb2 O8 75.9(4) 1_455 1_556 ?
O6 Tb2 O8 140.8(4) 4_566 1_556 ?
O2 Tb2 O8 77.6(5) . 1_556 ?
O12 Tb2 O8 145.1(4) 4_465 1_556 ?
O10 Tb2 O7 95.9(4) 1_455 1_556 ?
O4 Tb2 O7 127.5(4) 1_455 1_556 ?
O6 Tb2 O7 93.1(4) 4_566 1_556 ?
O2 Tb2 O7 77.7(4) . 1_556 ?
O12 Tb2 O7 137.3(4) 4_465 1_556 ?
O8 Tb2 O7 52.7(4) 1_556 1_556 ?
O10 Tb2 O1 148.6(4) 1_455 . ?
O4 Tb2 O1 124.6(4) 1_455 . ?
O6 Tb2 O1 67.3(4) 4_566 . ?
O2 Tb2 O1 50.5(4) . . ?
O12 Tb2 O1 63.4(4) 4_465 . ?
O8 Tb2 O1 112.3(4) 1_556 . ?
O7 Tb2 O1 74.0(4) 1_556 . ?
O10 Tb2 C16 93.3(6) 1_455 1_556 ?
O4 Tb2 C16 100.3(5) 1_455 1_556 ?
O6 Tb2 C16 119.9(5) 4_566 1_556 ?
O2 Tb2 C16 71.2(5) . 1_556 ?
O12 Tb2 C16 145.3(5) 4_465 1_556 ?
O8 Tb2 C16 26.4(5) 1_556 1_556 ?
O7 Tb2 C16 27.2(5) 1_556 1_556 ?
O1 Tb2 C16 90.2(5) . 1_556 ?
O10 Tb2 O11 73.3(4) 1_455 4_465 ?
O4 Tb2 O11 67.4(4) 1_455 4_465 ?
O6 Tb2 O11 71.5(4) 4_566 4_465 ?
O2 Tb2 O11 117.7(4) . 4_465 ?
O12 Tb2 O11 48.3(4) 4_465 4_465 ?
O8 Tb2 O11 136.5(4) 1_556 4_465 ?
O7 Tb2 O11 161.7(4) 1_556 4_465 ?
O1 Tb2 O11 107.4(4) . 4_465 ?
C16 Tb2 O11 162.1(5) 1_556 4_465 ?
O10 Tb2 C1 170.5(5) 1_455 . ?
O4 Tb2 C1 102.7(4) 1_455 . ?
O6 Tb2 C1 92.6(4) 4_566 . ?
O2 Tb2 C1 24.8(5) . . ?
O12 Tb2 C1 65.8(4) 4_465 . ?
O8 Tb2 C1 95.7(4) 1_556 . ?
O7 Tb2 C1 75.4(4) 1_556 . ?
O1 Tb2 C1 25.7(4) . . ?
C16 Tb2 C1 80.7(5) 1_556 . ?
O11 Tb2 C1 114.1(4) 4_465 . ?
O10 Tb2 C24 97.5(5) 1_455 4_465 ?
O4 Tb2 C24 64.5(5) 1_455 4_465 ?
O6 Tb2 C24 77.6(4) 4_566 4_465 ?
O2 Tb2 C24 93.5(5) . 4_465 ?
O12 Tb2 C24 25.9(4) 4_465 4_465 ?
O8 Tb2 C24 140.3(4) 1_556 4_465 ?
O7 Tb2 C24 162.8(5) 1_556 4_465 ?
O1 Tb2 C24 89.0(4) . 4_465 ?
C16 Tb2 C24 160.4(5) 1_556 4_465 ?
O11 Tb2 C24 24.6(4) 4_465 4_465 ?
C1 Tb2 C24 90.4(5) . 4_465 ?
C1 O1 Tb1 130.3(10) . . ?
C1 O1 Tb2 89.6(9) . . ?
Tb1 O1 Tb2 93.1(4) . . ?
C1 O2 Tb2 102.3(10) . . ?
C8 O3 Tb1 141.3(11) . . ?
C8 O4 Tb2 140.1(11) . 1_655 ?
C9 O5 Tb1 163.2(14) . . ?
C9 O6 Tb2 120.6(10) . 4_565 ?
C9 O6 Tb1 127.1(11) . 4_565 ?
Tb2 O6 Tb1 101.1(4) 4_565 4_565 ?
C16 O7 Tb1 133.7(11) . 4_565 ?
C16 O7 Tb2 88.5(10) . 1_554 ?
Tb1 O7 Tb2 128.9(5) 4_565 1_554 ?
C16 O8 Tb2 92.9(11) . 1_554 ?
C17 O9 Tb1 140.3(11) . . ?
C17 O10 Tb2 176.5(12) . 1_655 ?
C24 O11 Tb2 81.0(10) . 4_666 ?
C24 O12 Tb1 122.0(11) . 4_666 ?
C24 O12 Tb2 100.2(10) . 4_666 ?
Tb1 O12 Tb2 102.3(4) 4_666 4_666 ?
O2 C1 O1 117.5(15) . . ?
O2 C1 C2 118.6(14) . . ?
O1 C1 C2 123.8(15) . . ?
O2 C1 Tb2 52.9(8) . . ?
O1 C1 Tb2 64.7(8) . . ?
C2 C1 Tb2 171.4(11) . . ?
C3 C2 C7 116.6(16) . . ?
C3 C2 C1 117.1(16) . . ?
C7 C2 C1 126.3(15) . . ?
C4 C3 C2 123.9(19) . . ?
C3 C4 C5 117.5(18) . . ?
C6 C5 C4 122(2) . . ?
C5 C6 C7 120(2) . . ?
C2 C7 C6 119.5(18) . . ?
C2 C7 C8 124.5(16) . . ?
C6 C7 C8 116.0(19) . . ?
O4 C8 O3 123.3(18) . . ?
O4 C8 C7 116.5(16) . . ?
O3 C8 C7 120.0(16) . . ?
O5 C9 O6 119.9(16) . . ?
O5 C9 C10 121.4(16) . . ?
O6 C9 C10 118.4(14) . . ?
C15 C10 C11 120.9(16) . . ?
C15 C10 C9 125.0(16) . . ?
C11 C10 C9 114.1(15) . . ?
C12 C11 C10 117.5(18) . . ?
C13 C12 C11 120(2) . . ?
C12 C13 C14 121(2) . . ?
C13 C14 C15 119.3(19) . . ?
C10 C15 C14 119.9(17) . . ?
C10 C15 C16 126.5(17) . . ?
C14 C15 C16 113.2(17) . . ?
O8 C16 O7 121.6(16) . . ?
O8 C16 C15 119.6(17) . . ?
O7 C16 C15 117.3(17) . . ?
O8 C16 Tb2 60.6(9) . 1_554 ?
O7 C16 Tb2 64.3(9) . 1_554 ?
C15 C16 Tb2 149.1(14) . 1_554 ?
O10 C17 O9 118.4(14) . . ?
O10 C17 C18 121.2(15) . . ?
O9 C17 C18 120.1(15) . . ?
C23 C18 C19 118.3(18) . . ?
C23 C18 C17 122.1(16) . . ?
C19 C18 C17 119.3(17) . . ?
C20 C19 C18 121.3(19) . . ?
C19 C20 C21 118(2) . . ?
C22 C21 C20 121(2) . . ?
C21 C22 C23 120.4(19) . . ?
C22 C23 C18 120.6(18) . . ?
C22 C23 C24 119.6(16) . . ?
C18 C23 C24 119.6(16) . . ?
O11 C24 O12 119.7(15) . . ?
O11 C24 C23 124.3(16) . . ?
O12 C24 C23 115.9(16) . . ?
O11 C24 Tb2 74.5(10) . 4_666 ?
O12 C24 Tb2 53.9(8) . 4_666 ?
C23 C24 Tb2 143.4(12) . 4_666 ?

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
O3 Tb1 O1 C1 -49.7(13) . . . . ?
O9 Tb1 O1 C1 -152.5(14) . . . . ?
O5 Tb1 O1 C1 11.4(16) . . . . ?
O7 Tb1 O1 C1 124.0(13) 4_566 . . . ?
O13 Tb1 O1 C1 -105.4(14) . . . . ?
O12 Tb1 O1 C1 51.1(13) 4_465 . . . ?
O6 Tb1 O1 C1 129.8(14) 4_566 . . . ?
Tb2 Tb1 O1 C1 92.1(14) . . . . ?
O3 Tb1 O1 Tb2 -141.8(5) . . . . ?
O9 Tb1 O1 Tb2 115.4(5) . . . . ?
O5 Tb1 O1 Tb2 -80.7(7) . . . . ?
O7 Tb1 O1 Tb2 31.9(7) 4_566 . . . ?
O13 Tb1 O1 Tb2 162.5(6) . . . . ?
O12 Tb1 O1 Tb2 -41.0(4) 4_465 . . . ?
O6 Tb1 O1 Tb2 37.7(4) 4_566 . . . ?
O10 Tb2 O1 C1 164.2(10) 1_455 . . . ?
O4 Tb2 O1 C1 -35.3(11) 1_455 . . . ?
O6 Tb2 O1 C1 -170.0(10) 4_566 . . . ?
O2 Tb2 O1 C1 2.4(9) . . . . ?
O12 Tb2 O1 C1 -89.2(9) 4_465 . . . ?
O8 Tb2 O1 C1 52.6(10) 1_556 . . . ?
O7 Tb2 O1 C1 89.5(9) 1_556 . . . ?
C16 Tb2 O1 C1 67.4(10) 1_556 . . . ?
O11 Tb2 O1 C1 -109.5(9) 4_465 . . . ?
C24 Tb2 O1 C1 -93.0(9) 4_465 . . . ?
O10 Tb2 O1 Tb1 -65.5(9) 1_455 . . . ?
O4 Tb2 O1 Tb1 95.0(5) 1_455 . . . ?
O6 Tb2 O1 Tb1 -39.6(4) 4_566 . . . ?
O2 Tb2 O1 Tb1 132.7(6) . . . . ?
O12 Tb2 O1 Tb1 41.1(4) 4_465 . . . ?
O8 Tb2 O1 Tb1 -177.1(4) 1_556 . . . ?
O7 Tb2 O1 Tb1 -140.1(4) 1_556 . . . ?
C16 Tb2 O1 Tb1 -162.2(5) 1_556 . . . ?
O11 Tb2 O1 Tb1 20.8(4) 4_465 . . . ?
C1 Tb2 O1 Tb1 130.3(10) . . . . ?
C24 Tb2 O1 Tb1 37.3(4) 4_465 . . . ?
O10 Tb2 O2 C1 -157.0(12) 1_455 . . . ?
O4 Tb2 O2 C1 147.0(11) 1_455 . . . ?
O6 Tb2 O2 C1 5.5(12) 4_566 . . . ?
O12 Tb2 O2 C1 65.5(10) 4_465 . . . ?
O8 Tb2 O2 C1 -135.8(11) 1_556 . . . ?
O7 Tb2 O2 C1 -81.7(10) 1_556 . . . ?
O1 Tb2 O2 C1 -2.5(9) . . . . ?
C16 Tb2 O2 C1 -109.1(11) 1_556 . . . ?
O11 Tb2 O2 C1 87.8(11) 4_465 . . . ?
C24 Tb2 O2 C1 83.4(11) 4_465 . . . ?
O9 Tb1 O3 C8 21(2) . . . . ?
O5 Tb1 O3 C8 170(2) . . . . ?
O7 Tb1 O3 C8 136.1(19) 4_566 . . . ?
O13 Tb1 O3 C8 94.9(19) . . . . ?
O12 Tb1 O3 C8 -116.7(19) 4_465 . . . ?
O6 Tb1 O3 C8 -53(2) 4_566 . . . ?
O1 Tb1 O3 C8 -52.7(19) . . . . ?
Tb2 Tb1 O3 C8 -79.6(19) . . . . ?
O3 Tb1 O5 C9 -87(5) . . . . ?
O9 Tb1 O5 C9 6(5) . . . . ?
O7 Tb1 O5 C9 77(4) 4_566 . . . ?
O13 Tb1 O5 C9 1(4) . . . . ?
O12 Tb1 O5 C9 -180(100) 4_465 . . . ?
O6 Tb1 O5 C9 128(4) 4_566 . . . ?
O1 Tb1 O5 C9 -142(4) . . . . ?
Tb2 Tb1 O5 C9 169(4) . . . . ?
O3 Tb1 O9 C17 45.9(18) . . . . ?
O5 Tb1 O9 C17 -43(2) . . . . ?
O7 Tb1 O9 C17 -108.5(18) 4_566 . . . ?
O13 Tb1 O9 C17 -37.9(17) . . . . ?
O12 Tb1 O9 C17 145.3(16) 4_465 . . . ?
O6 Tb1 O9 C17 -176.8(19) 4_566 . . . ?
O1 Tb1 O9 C17 112.7(18) . . . . ?
Tb2 Tb1 O9 C17 152.8(17) . . . . ?
Tb2 O2 C1 O1 4.5(16) . . . . ?
Tb2 O2 C1 C2 -178.3(12) . . . . ?
Tb1 O1 C1 O2 -97.7(17) . . . . ?
Tb2 O1 C1 O2 -3.9(14) . . . . ?
Tb1 O1 C1 C2 85.2(18) . . . . ?
Tb2 O1 C1 C2 179.0(14) . . . . ?
Tb1 O1 C1 Tb2 -93.8(10) . . . . ?
O10 Tb2 C1 O2 116(3) 1_455 . . . ?
O4 Tb2 C1 O2 -33.6(11) 1_455 . . . ?
O6 Tb2 C1 O2 -175.1(10) 4_566 . . . ?
O12 Tb2 C1 O2 -105.9(11) 4_465 . . . ?
O8 Tb2 C1 O2 43.2(10) 1_556 . . . ?
O7 Tb2 C1 O2 92.3(10) 1_556 . . . ?
O1 Tb2 C1 O2 175.6(16) . . . . ?
C16 Tb2 C1 O2 65.0(11) 1_556 . . . ?
O11 Tb2 C1 O2 -104.3(10) 4_465 . . . ?
C24 Tb2 C1 O2 -97.5(11) 4_465 . . . ?
O10 Tb2 C1 O1 -60(3) 1_455 . . . ?
O4 Tb2 C1 O1 150.8(9) 1_455 . . . ?
O6 Tb2 C1 O1 9.2(9) 4_566 . . . ?
O2 Tb2 C1 O1 -175.6(16) . . . . ?
O12 Tb2 C1 O1 78.4(9) 4_465 . . . ?
O8 Tb2 C1 O1 -132.4(9) 1_556 . . . ?
O7 Tb2 C1 O1 -83.3(9) 1_556 . . . ?
C16 Tb2 C1 O1 -110.6(10) 1_556 . . . ?
O11 Tb2 C1 O1 80.1(9) 4_465 . . . ?
C24 Tb2 C1 O1 86.9(9) 4_465 . . . ?
O10 Tb2 C1 C2 126(7) 1_455 . . . ?
O4 Tb2 C1 C2 -24(7) 1_455 . . . ?
O6 Tb2 C1 C2 -165(7) 4_566 . . . ?
O2 Tb2 C1 C2 10(7) . . . . ?
O12 Tb2 C1 C2 -96(7) 4_465 . . . ?
O8 Tb2 C1 C2 53(7) 1_556 . . . ?
O7 Tb2 C1 C2 102(7) 1_556 . . . ?
O1 Tb2 C1 C2 -174(8) . . . . ?
C16 Tb2 C1 C2 75(7) 1_556 . . . ?
O11 Tb2 C1 C2 -94(7) 4_465 . . . ?
C24 Tb2 C1 C2 -88(7) 4_465 . . . ?
O2 C1 C2 C3 -27(2) . . . . ?
O1 C1 C2 C3 149.7(17) . . . . ?
Tb2 C1 C2 C3 -36(8) . . . . ?
O2 C1 C2 C7 152.2(17) . . . . ?
O1 C1 C2 C7 -31(3) . . . . ?
Tb2 C1 C2 C7 143(7) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C1 C2 C3 C4 -178.7(19) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 2(4) . . . . ?
C4 C5 C6 C7 -3(4) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C1 C2 C7 C6 178.1(17) . . . . ?
C3 C2 C7 C8 177.1(17) . . . . ?
C1 C2 C7 C8 -3(3) . . . . ?
C5 C6 C7 C2 3(3) . . . . ?
C5 C6 C7 C8 -177(2) . . . . ?
Tb2 O4 C8 O3 87(2) 1_655 . . . ?
Tb2 O4 C8 C7 -97(2) 1_655 . . . ?
Tb1 O3 C8 O4 -90(2) . . . . ?
Tb1 O3 C8 C7 94(2) . . . . ?
C2 C7 C8 O4 151.3(17) . . . . ?
C6 C7 C8 O4 -29(2) . . . . ?
C2 C7 C8 O3 -32(3) . . . . ?
C6 C7 C8 O3 147.1(18) . . . . ?
Tb1 O5 C9 O6 -69(5) . . . . ?
Tb1 O5 C9 C10 117(4) . . . . ?
Tb2 O6 C9 O5 -22(2) 4_565 . . . ?
Tb1 O6 C9 O5 114.8(17) 4_565 . . . ?
Tb2 O6 C9 C10 152.6(12) 4_565 . . . ?
Tb1 O6 C9 C10 -70.6(19) 4_565 . . . ?
O5 C9 C10 C15 164(2) . . . . ?
O6 C9 C10 C15 -10(3) . . . . ?
O5 C9 C10 C11 -14(3) . . . . ?
O6 C9 C10 C11 171.4(18) . . . . ?
C15 C10 C11 C12 -3(3) . . . . ?
C9 C10 C11 C12 175(2) . . . . ?
C10 C11 C12 C13 -5(4) . . . . ?
C11 C12 C13 C14 8(4) . . . . ?
C12 C13 C14 C15 -1(4) . . . . ?
C11 C10 C15 C14 10(3) . . . . ?
C9 C10 C15 C14 -168.5(18) . . . . ?
C11 C10 C15 C16 -178(2) . . . . ?
C9 C10 C15 C16 4(3) . . . . ?
C13 C14 C15 C10 -7(3) . . . . ?
C13 C14 C15 C16 179(2) . . . . ?
Tb2 O8 C16 O7 21(2) 1_554 . . . ?
Tb2 O8 C16 C15 -144.3(17) 1_554 . . . ?
Tb1 O7 C16 O8 127.0(17) 4_565 . . . ?
Tb2 O7 C16 O8 -20.6(19) 1_554 . . . ?
Tb1 O7 C16 C15 -67(2) 4_565 . . . ?
Tb2 O7 C16 C15 145.4(16) 1_554 . . . ?
Tb1 O7 C16 Tb2 147.6(15) 4_565 . . 1_554 ?
C10 C15 C16 O8 -126(2) . . . . ?
C14 C15 C16 O8 47(3) . . . . ?
C10 C15 C16 O7 68(3) . . . . ?
C14 C15 C16 O7 -119(2) . . . . ?
C10 C15 C16 Tb2 153(2) . . . 1_554 ?
C14 C15 C16 Tb2 -35(4) . . . 1_554 ?
Tb2 O10 C17 O9 149(19) 1_655 . . . ?
Tb2 O10 C17 C18 -24(20) 1_655 . . . ?
Tb1 O9 C17 O10 -42(3) . . . . ?
Tb1 O9 C17 C18 131.6(16) . . . . ?
O10 C17 C18 C23 -58(2) . . . . ?
O9 C17 C18 C23 129.2(18) . . . . ?
O10 C17 C18 C19 115(2) . . . . ?
O9 C17 C18 C19 -58(3) . . . . ?
C23 C18 C19 C20 4(4) . . . . ?
C17 C18 C19 C20 -170(2) . . . . ?
C18 C19 C20 C21 -6(4) . . . . ?
C19 C20 C21 C22 4(4) . . . . ?
C20 C21 C22 C23 1(4) . . . . ?
C21 C22 C23 C18 -3(3) . . . . ?
C21 C22 C23 C24 -178(2) . . . . ?
C19 C18 C23 C22 1(3) . . . . ?
C17 C18 C23 C22 174.3(17) . . . . ?
C19 C18 C23 C24 176(2) . . . . ?
C17 C18 C23 C24 -11(3) . . . . ?
Tb2 O11 C24 O12 30.5(15) 4_666 . . . ?
Tb2 O11 C24 C23 -145.0(18) 4_666 . . . ?
Tb1 O12 C24 O11 74(2) 4_666 . . . ?
Tb2 O12 C24 O11 -37.2(18) 4_666 . . . ?
Tb1 O12 C24 C23 -109.8(15) 4_666 . . . ?
Tb2 O12 C24 C23 138.6(14) 4_666 . . . ?
Tb1 O12 C24 Tb2 111.6(10) 4_666 . . 4_666 ?
C22 C23 C24 O11 148.3(19) . . . . ?
C18 C23 C24 O11 -27(3) . . . . ?
C22 C23 C24 O12 -27(3) . . . . ?
C18 C23 C24 O12 157.7(17) . . . . ?
C22 C23 C24 Tb2 36(3) . . . 4_666 ?
C18 C23 C24 Tb2 -138.7(18) . . . 4_666 ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         2.014
_refine_diff_density_min         -4.325
_refine_diff_density_rms         0.348

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_184847-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1694059'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.matchemphys.2011.12.011 2012
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_database_code_ICSD              184847
_chemical_name_systematic        
;
Pentalead Tris(phosphate(V)) Iodide
;
_chemical_formula_sum            'I1 O12 P3 Pb5'
_cell_length_a                   9.9148
_cell_length_b                   9.9148
_cell_length_c                   7.48
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     636.8
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_Int_Tables_number      176
_symmetry_cell_setting           hexagonal
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+y, -x, -z+1/2'
2 '-y, x-y, -z+1/2'
3 'x, y, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 'x-y, x, z+1/2'
8 'y, -x+y, z+1/2'
9 '-x, -y, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb2+ 0.3333 0.6667 0.005
Pb2 Pb2+ 0.255 0.006 0.25
P3 P5+ 0.41 0.379 0.25
O1 O2- 0.34 0.489 0.25
O2 O2- 0.587 0.473 0.25
O3 O2- 0.359 0.274 0.085
I1 I1- 0 0 0

#End of data_184847-ICSD


####################################################################### 
# 
# 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_DAZ10
_database_code_depnum_ccdc_archive 'CCDC 1848472'
loop_
_audit_author_name
_audit_author_address
'A. Ken Inge'
;Stockholm University
Sweden
;
_audit_update_record             
;
2018-06-11 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cu N4 O10'
_chemical_formula_weight         461.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   5.1171(6)
_cell_length_b                   7.2429(7)
_cell_length_c                   11.4209(11)
_cell_angle_alpha                85.712(5)
_cell_angle_beta                 77.270(5)
_cell_angle_gamma                80.208(5)
_cell_volume                     406.56(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4582
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.79

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             235
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13398
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         27.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1824
_reflns_number_gt                1541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.4507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1824
_refine_ls_number_parameters     161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Cu1 Cu 0.0000 1.0000 0.5000 0.02572(18) Uani 1 2 d S . P . .
O1 O 0.2435(4) 0.8189(3) 0.57298(17) 0.0273(4) Uani 1 1 d . . . . .
O2 O -0.2394(4) 0.9991(3) 0.65623(16) 0.0243(4) Uani 1 1 d . . . . .
O3 O 0.2768(4) 0.6822(3) 0.75118(17) 0.0292(5) Uani 1 1 d . . . . .
O4 O -0.2432(4) 0.8748(3) 0.84001(18) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.1550(5) 0.7867(4) 0.6844(2) 0.0196(5) Uani 1 1 d . . . . .
C2 C -0.1347(5) 0.8920(4) 0.7359(2) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.2264(5) 1.2820(4) 0.5757(2) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.1294(5) 1.2921(4) 0.6945(2) 0.0202(5) Uani 1 1 d . . . . .
C4 C -0.1247(5) 1.4003(4) 0.7423(2) 0.0216(6) Uani 1 1 d . . . . .
C5 C -0.2197(6) 1.3996(4) 0.8633(3) 0.0286(6) Uani 1 1 d . . . . .
C6 C -0.0685(6) 1.2914(4) 0.9397(3) 0.0329(7) Uani 1 1 d D . . . .
C7 C 0.1716(6) 1.1884(4) 0.8922(3) 0.0304(7) Uani 1 1 d . . . . .
O5 O -0.2466(4) 1.5003(3) 0.65912(18) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.2629(5) 1.1907(3) 0.7718(2) 0.0245(5) Uani 1 1 d . . . . .
H1 H 0.391(8) 1.239(5) 0.550(3) 0.033(9) Uiso 1 1 d . . . . .
H2 H 0.149(7) 1.367(5) 0.534(3) 0.031(9) Uiso 1 1 d . . . . .
H3 H -0.415(8) 1.563(5) 0.694(3) 0.056(11) Uiso 1 1 d . . . . .
H4 H -0.391(7) 1.475(5) 0.895(3) 0.035(9) Uiso 1 1 d . . . . .
H5 H -0.127(7) 1.291(5) 1.0180(17) 0.040(9) Uiso 1 1 d D . . . .
H6 H 0.280(7) 1.115(4) 0.932(3) 0.030(8) Uiso 1 1 d . . . . .
H7 H 0.417(8) 1.132(5) 0.740(3) 0.036(9) 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
Cu1 O1 1.9251(18) . ?
Cu1 O1 1.9251(18) 2_576 ?
Cu1 O2 1.9293(18) . ?
Cu1 O2 1.9293(18) 2_576 ?
O1 C1 1.272(3) . ?
O2 C2 1.298(3) . ?
O3 C1 1.227(3) . ?
O4 C2 1.203(3) . ?
C1 C2 1.557(4) . ?
N1 C3 1.342(4) . ?
N1 H1 0.84(4) . ?
N1 H2 0.84(3) . ?
C3 N2 1.336(3) . ?
C3 C4 1.417(4) . ?
C4 O5 1.350(3) . ?
C4 C5 1.359(4) . ?
C5 C6 1.401(4) . ?
C5 H4 0.96(3) . ?
C6 C7 1.347(4) . ?
C6 H5 0.879(18) . ?
C7 N2 1.351(4) . ?
C7 H6 0.88(3) . ?
O5 H3 0.93(4) . ?
N2 H7 0.84(4) . ?

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 Cu1 O1 180.0 . 2_576 ?
O1 Cu1 O2 84.89(8) . . ?
O1 Cu1 O2 95.11(8) 2_576 . ?
O1 Cu1 O2 95.11(8) . 2_576 ?
O1 Cu1 O2 84.89(8) 2_576 2_576 ?
O2 Cu1 O2 180.0 . 2_576 ?
C1 O1 Cu1 113.64(16) . . ?
C2 O2 Cu1 113.40(16) . . ?
O3 C1 O1 125.8(2) . . ?
O3 C1 C2 119.4(2) . . ?
O1 C1 C2 114.8(2) . . ?
O4 C2 O2 125.0(2) . . ?
O4 C2 C1 121.8(2) . . ?
O2 C2 C1 113.2(2) . . ?
C3 N1 H1 119(2) . . ?
C3 N1 H2 114(2) . . ?
H1 N1 H2 119(3) . . ?
N2 C3 N1 120.7(2) . . ?
N2 C3 C4 117.6(2) . . ?
N1 C3 C4 121.6(2) . . ?
O5 C4 C5 126.3(2) . . ?
O5 C4 C3 114.3(2) . . ?
C5 C4 C3 119.4(2) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H4 118.5(19) . . ?
C6 C5 H4 121.3(19) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H5 120(2) . . ?
C5 C6 H5 121(2) . . ?
C6 C7 N2 119.6(3) . . ?
C6 C7 H6 127(2) . . ?
N2 C7 H6 114(2) . . ?
C4 O5 H3 111(2) . . ?
C3 N2 C7 123.8(2) . . ?
C3 N2 H7 115(2) . . ?
C7 N2 H7 121(2) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_daz10_cu1_auto
_database_code_depnum_ccdc_archive 'CCDC 2217520'
loop_
_audit_author_name
_audit_author_address
'Lars Ohrstrom'
;Chalmers University of Technology
Sweden
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-18
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 Cu0.5 O4, C5 H7 N2 O'
_chemical_formula_sum            'C7 H7 Cu0.50 N2 O5'
_chemical_formula_weight         230.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16  H8  Cu1  N2  O10  '
_chemical_oxdiff_usercomment     'brown crystals'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0894(3)
_cell_length_b                   7.1344(3)
_cell_length_c                   11.4050(4)
_cell_angle_alpha                86.127(3)
_cell_angle_beta                 77.266(4)
_cell_angle_gamma                81.424(4)
_cell_volume                     399.15(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.2020
_cell_measurement_theta_min      3.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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   ?
_exptl_crystal_colour            'clear brownish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             235
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 7 0.0153
0 -1 -7 0.0039
0 2 7 0.0098
2 4 0 0.0084
-1 -4 0 0.0113
-3 -1 -4 0.0307
2 0 6 0.0363

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6930 -0.0932 7.3747 -0.0985 -0.4027 0.9100
-0.3008 -1.4963 -7.0520 0.3669 0.5968 -0.7136
0.1615 1.6933 6.8904 -0.3907 -0.6361 0.6654
1.5983 4.3021 0.1276 -0.9845 0.1288 -0.1194
-1.4942 -4.3248 0.2343 0.9765 -0.1279 0.1733
-3.1073 -0.9060 -3.9662 0.4962 -0.4725 -0.7284
2.3584 0.1291 6.1651 -0.2904 0.1409 0.9465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6951
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.404
_diffrn_reflns_theta_min         3.976
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  32.00   0.50    0.42    --  -42.95  48.00 159.00  122
  2  ω   -118.00 -29.00   0.50    0.42    --  -42.95 -48.00  11.00  178
  3  ω   -174.00 -90.00   0.50    1.66    -- -104.50 -48.00  11.00  168
  4  ω     95.00 178.00   0.50    1.66    --  109.23  48.00 159.00  166
  5  ω    -15.00  34.00   0.50    0.42    --  -42.95  38.00 -60.00   98
  6  ω    -15.00  34.00   0.50    0.42    --  -42.95  38.00 120.00   98
  7  ω    -32.00  36.00   0.50    0.42    --   42.95 -48.00  11.00  136
  8  ω     29.00  60.00   0.50    0.42    --   42.95  55.00-114.47   62
  9  ω     28.00  60.00   0.50    0.42    --   42.95  59.00 -76.11   64
 10  ω     30.00 118.00   0.50    0.42    --   42.95  48.00 159.00  176
 11  ω      3.00  77.00   0.50    0.42    --   42.95 -99.00-120.00  148
 12  ω      3.00  77.00   0.50    0.42    --   42.95 -99.00  60.00  148
 13  ω   -102.00 -31.00   0.50    1.66    -- -104.50 125.00-180.00  142
 14  ω   -132.00 -89.00   0.50    1.66    -- -104.50 -15.00 -60.00   86
 15  ω    -72.00 -30.00   0.50    1.66    -- -104.50  77.00 -30.00   84
 16  ω   -102.00 -31.00   0.50    1.66    -- -104.50 125.00   0.00  142
 17  ω   -132.00 -89.00   0.50    1.66    -- -104.50 -15.00-150.00   86
 18  ω   -132.00 -89.00   0.50    1.66    -- -104.50 -15.00 -90.00   86
 19  ω    -72.00 -30.00   0.50    1.66    -- -104.50  77.00   0.00   84
 20  ω    -72.00 -30.00   0.50    1.66    -- -104.50  77.00 120.00   84
 21  ω   -174.00 -91.00   0.50    1.66    -- -104.50-125.00-180.00  166
 22  ω    -72.00 -30.00   0.50    1.66    -- -104.50  77.00 150.00   84
 23  ω   -132.00 -89.00   0.50    1.66    -- -104.50 -15.00-120.00   86
 24  ω   -102.00 -31.00   0.50    1.66    -- -104.50 125.00-150.00  142
 25  ω    -72.00 -30.00   0.50    1.66    -- -104.50  77.00-150.00   84
 26  ω   -102.00 -31.00   0.50    1.66    -- -104.50 125.00  90.00  142
 27  ω   -102.00 -31.00   0.50    1.66    -- -104.50 125.00  30.00  142
 28  ω     35.00  93.00   0.50    1.66    --  109.23 -95.00   0.00  116
 29  ω     35.00  93.00   0.50    1.66    --  109.23 -95.00 -60.00  116
 30  ω     95.00 170.00   0.50    1.66    --  109.23  30.00-150.00  150
 31  ω     35.00  93.00   0.50    1.66    --  109.23 -95.00-180.00  116
 32  ω     35.00  95.00   0.50    1.66    --  109.23 -91.00 120.20  120
 33  ω    -15.00  34.00   0.50    0.42    --  -42.95  38.00   0.00   98
 34  ω    -15.00  34.00   0.50    0.42    --  -42.95  38.00-150.00   98
 35  ω     29.00  60.00   0.50    0.42    --   42.95  55.00  42.38   62
 36  ω     27.00  54.00   0.50    0.42    --   42.95  61.00-174.83   54
 37  ω     30.00 118.00   0.50    0.42    --   42.95  48.00 -81.27  176
 38  ω     30.00 117.00   0.50    0.42    --   42.95  50.00 -30.26  174
 39  ω     29.00  60.00   0.50    0.42    --   42.95  56.00   5.49   62
 40  ω     28.00  60.00   0.50    0.42    --   42.95  59.00  91.21   64
 41  ω     28.00  60.00   0.50    0.42    --   42.95  57.00-134.23   64
 42  ω     30.00 120.00   0.50    0.42    --   42.95  38.00  90.00  180
 43  ω   -174.00 -90.00   0.50    1.66    -- -104.50 -45.00 -60.00  168
 44  ω   -174.00 -90.00   0.50    1.66    -- -104.50 -47.00-148.99  168
 45  ω   -174.00 -90.00   0.50    1.66    -- -104.50 -45.00-120.00  168
 46  ω   -173.00 -91.00   0.50    1.66    -- -104.50 -41.00  62.98  164
 47  ω   -174.00 -90.00   0.50    1.66    -- -104.50 -45.00 -90.00  168
 48  ω     95.00 170.00   0.50    1.66    --  109.23  30.00   0.00  150
 49  ω     94.00 139.00   0.50    1.66    --  109.23  15.00 150.00   90
 50  ω     94.00 139.00   0.50    1.66    --  109.23  15.00  60.00   90
 51  ω     94.00 139.00   0.50    1.66    --  109.23  15.00 120.00   90
 52  ω     94.00 139.00   0.50    1.66    --  109.23  15.00  90.00   90
 53  ω     95.00 178.00   0.50    1.66    --  109.23  45.00 150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0944103000
_diffrn_orient_matrix_UB_12      -0.1935536000
_diffrn_orient_matrix_UB_13      -0.0069287000
_diffrn_orient_matrix_UB_21      0.2766171000
_diffrn_orient_matrix_UB_22      -0.0704070000
_diffrn_orient_matrix_UB_23      -0.0814904000
_diffrn_orient_matrix_UB_31      0.1128978000
_diffrn_orient_matrix_UB_32      -0.0730071000
_diffrn_orient_matrix_UB_33      0.1118660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1449
_reflns_number_total             1571
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+0.2309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 1.000000 0.000000 0.500000 0.01495(18) Uani 1 2 d S . P . .
O2 O 1.2421(3) 0.0040(2) 0.34301(14) 0.0147(3) Uani 1 1 d . . . . .
O14 O 0.2484(3) 0.5010(2) 0.34102(15) 0.0181(4) Uani 1 1 d . . . . .
O5 O 0.7230(3) 0.3190(2) 0.24773(14) 0.0163(4) Uani 1 1 d . . . . .
O7 O 1.2453(3) 0.1288(2) 0.15757(15) 0.0194(4) Uani 1 1 d . . . . .
O6 O 0.7570(3) 0.1827(2) 0.42706(14) 0.0169(4) Uani 1 1 d . . . . .
N12 N -0.2650(4) 0.8105(3) 0.23013(18) 0.0147(4) Uani 1 1 d . . . . .
N15 N -0.2254(4) 0.7197(3) 0.42667(18) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.1251(5) 0.6008(3) 0.2583(2) 0.0134(5) Uani 1 1 d . . . . .
C13 C -0.1281(5) 0.7094(3) 0.3060(2) 0.0135(5) Uani 1 1 d . . . . .
C4 C 0.8464(5) 0.2148(3) 0.3149(2) 0.0133(5) Uani 1 1 d . . . . .
C3 C 1.1359(4) 0.1105(3) 0.2628(2) 0.0135(5) Uani 1 1 d . . . . .
C9 C 0.2202(5) 0.6015(3) 0.1357(2) 0.0163(5) Uani 1 1 d . . . . .
H9 H 0.389248 0.528798 0.102450 0.020 Uiso 1 1 calc R U . . .
C10 C 0.0682(5) 0.7093(3) 0.0591(2) 0.0171(5) Uani 1 1 d . . . . .
H10 H 0.133578 0.709960 -0.025649 0.021 Uiso 1 1 calc R U . . .
C11 C -0.1738(5) 0.8127(3) 0.1082(2) 0.0169(5) Uani 1 1 d . . . . .
H11 H -0.278772 0.886075 0.057700 0.020 Uiso 1 1 calc R U . . .
H12 H -0.438(7) 0.877(5) 0.267(3) 0.027(8) Uiso 1 1 d . . . . .
H14 H 0.404(8) 0.443(5) 0.309(3) 0.037(10) Uiso 1 1 d . . . . .
H15A H -0.407(7) 0.754(4) 0.458(3) 0.022(7) Uiso 1 1 d . . . . .
H15B H -0.151(7) 0.625(5) 0.470(3) 0.032(9) 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
Cu1 O2 1.9380(15) 2_756 ?
Cu1 O2 1.9380(15) . ?
Cu1 O6 1.9356(17) 2_756 ?
Cu1 O6 1.9356(17) . ?
O2 C3 1.307(3) . ?
O14 C8 1.351(3) . ?
O5 C4 1.237(3) . ?
O7 C3 1.214(3) . ?
O6 C4 1.277(3) . ?
N12 C13 1.337(3) . ?
N12 C11 1.366(3) . ?
N15 C13 1.359(3) . ?
C8 C13 1.417(3) . ?
C8 C9 1.376(3) . ?
C4 C3 1.557(3) . ?
C9 C10 1.408(3) . ?
C10 C11 1.362(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 180.0 2_756 . ?
O6 Cu1 O2 84.80(7) 2_756 2_756 ?
O6 Cu1 O2 84.80(7) . . ?
O6 Cu1 O2 95.20(7) . 2_756 ?
O6 Cu1 O2 95.20(7) 2_756 . ?
O6 Cu1 O6 180.0 2_756 . ?
C3 O2 Cu1 113.31(13) . . ?
C4 O6 Cu1 113.51(14) . . ?
C13 N12 C11 123.1(2) . . ?
O14 C8 C13 114.94(19) . . ?
O14 C8 C9 126.1(2) . . ?
C9 C8 C13 118.9(2) . . ?
N12 C13 N15 120.0(2) . . ?
N12 C13 C8 118.7(2) . . ?
N15 C13 C8 121.2(2) . . ?
O5 C4 O6 125.5(2) . . ?
O5 C4 C3 119.52(19) . . ?
O6 C4 C3 114.97(19) . . ?
O2 C3 C4 113.22(18) . . ?
O7 C3 O2 125.0(2) . . ?
O7 C3 C4 121.8(2) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 N12 119.8(2) . . ?

_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 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_daz10_cu2_auto
_database_code_depnum_ccdc_archive 'CCDC 2217521'
loop_
_audit_author_name
_audit_author_address
'Lars Ohrstrom'
;Chalmers University of Technology
Sweden
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 Cu O8, C13 H16 N2'
_chemical_formula_sum            'C17 H16 Cu N2 O8'
_chemical_formula_weight         439.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72  H64  Cu4  N4  O32  '
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5484(2)
_cell_length_b                   22.2344(6)
_cell_length_c                   7.22640(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.125(2)
_cell_angle_gamma                90
_cell_volume                     1657.05(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10394
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.6290
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.0392
-2 0 1 0.0289
2 1 0 0.0278
1 -1 -2 0.0178
6 -2 1 0.0414
-5 5 -2 0.0517
-3 -10 3 0.0402
4 10 -3 0.0210
-6 -8 2 0.0287
-1 12 2 0.0210
2 -12 -2 0.0176
-6 7 2 0.0328
-1 12 2 0.0232

_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 1.0009 1.9985 0.1025 0.4182 -0.0649
-1.9983 -0.0009 0.9995 0.0616 0.1968 -0.2584
1.9982 1.0015 -0.0003 0.0088 0.0154 0.3059
0.9993 -1.0009 -1.9985 -0.1025 -0.4182 0.0649
5.8149 -2.3287 1.4725 -0.3262 0.3778 0.8665
-4.8048 4.7615 -2.2078 0.4595 -0.5341 -0.7097
-3.1331 -9.8176 3.0738 -0.5654 0.6624 -0.4916
3.6075 9.5974 -2.9431 0.5367 -0.6292 0.5622
-5.5025 -7.6274 2.0402 -0.3494 0.4113 -0.8419
-0.9715 12.3572 2.4172 0.8729 0.4749 0.1119
2.0102 -11.9683 -2.4699 -0.8774 -0.4778 0.0436
-5.5719 7.4147 2.0512 0.6729 0.3682 -0.6416
-1.0014 11.9911 1.9991 0.8479 0.3856 0.0883

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.551
_diffrn_reflns_theta_min         3.976
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  54.00   0.50    0.05    --   43.20  61.00 -51.26   54
  2  ω     28.00  56.00   0.50    0.05    --   43.20  60.00 -81.34   56
  3  ω     28.00  56.00   0.50    0.05    --   43.20  60.00-128.95   56
  4  ω     28.00  60.00   0.50    0.05    --   43.20  59.00-100.17   64
  5  ω     28.00  60.00   0.50    0.05    --   43.20  58.00 -26.72   64
  6  ω     28.00  60.00   0.50    0.05    --   43.20  59.00  -2.38   64
  7  ω     29.00  60.00   0.50    0.05    --   43.20  55.00-149.07   62
  8  ω     28.00  56.00   0.50    0.05    --   43.20  60.00  18.64   56
  9  ω     29.00  60.00   0.50    0.05    --   43.20  53.00  46.86   62
 10  ω     29.00  60.00   0.50    0.05    --   43.20  53.00  81.48   62
 11  ω     29.00  60.00   0.50    0.05    --   43.20  54.00 110.51   62
 12  ω     27.00  54.00   0.50    0.05    --   43.20  61.00 141.71   54
 13  ω     28.00  60.00   0.50    0.05    --   43.20  59.00 178.44   64
 14  ω     10.00  84.00   0.50    0.05    --   43.20-111.00 130.00  148
 15  ω     33.00  96.00   0.50    0.18    --  109.23-111.00 130.00  126
 16  ω     35.00  93.00   0.50    0.18    --  109.23 -95.00-180.00  116
 17  ω    -42.00  31.00   0.50    0.05    --  -43.20  57.00 120.00  146
 18  ω    -72.00 -30.00   0.50    0.18    -- -104.50  77.00 150.00   84
 19  ω    -72.00 -30.00   0.50    0.18    -- -104.50  77.00  60.00   84
 20  ω    -15.00  34.00   0.50    0.05    --  -43.20  38.00   0.00   98
 21  ω     94.00 139.00   0.50    0.18    --  109.23  15.00 -90.00   90
 22  ω    105.00 178.00   0.50    0.18    --  109.23 111.00-135.00  146
 23  ω     35.00  79.00   0.50    0.18    --  109.23 -77.00 -30.00   88
 24  ω     35.00  79.00   0.50    0.18    --  109.23 -77.00 -60.00   88
 25  ω     35.00  79.00   0.50    0.18    --  109.23 -77.00-180.00   88
 26  ω    -34.00  22.00   0.50    0.05    --   43.20 -38.00-150.00  112
 27  ω    -84.00  -4.00   0.50    0.05    --  -43.20 111.00-135.00  160
 28  ω    -96.00 -28.00   0.50    0.18    -- -104.50 111.00-135.00  136
 29  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00-180.00   86
 30  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00-150.00   86
 31  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00 -30.00   86
 32  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00   0.00   86
 33  ω    -95.00 -30.00   0.50    0.18    -- -104.50  91.00 170.88  130
 34  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00  90.00   86
 35  ω   -132.00 -89.00   0.50    0.18    -- -104.50 -15.00 120.00   86
 36  ω   -174.00 -98.00   0.50    0.18    -- -104.50-111.00 130.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295828000
_diffrn_orient_matrix_UB_12      0.0678201000
_diffrn_orient_matrix_UB_13      0.0025304000
_diffrn_orient_matrix_UB_21      0.0092394000
_diffrn_orient_matrix_UB_22      -0.0029790000
_diffrn_orient_matrix_UB_23      0.2153886000
_diffrn_orient_matrix_UB_31      0.1460989000
_diffrn_orient_matrix_UB_32      0.0139654000
_diffrn_orient_matrix_UB_33      0.0335977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3020
_reflns_number_total             3303
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.067
_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)+(0.0391P)²+0.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C24(H24), C15(H15), C27(H27), C25(H25), C19(H19), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.29532(2) 0.83781(2) 0.45196(3) 0.01208(9) Uani 1 1 d . . . . .
O2 O 0.13501(10) 0.99644(5) 0.40631(16) 0.0160(2) Uani 1 1 d . . . . .
O7 O 0.16748(10) 0.89883(5) 0.35702(16) 0.0145(2) Uani 1 1 d . . . . .
O8 O 0.42054(10) 0.77460(5) 0.54088(16) 0.0150(2) Uani 1 1 d . . . . .
O5 O 0.38302(10) 1.00305(5) 0.61589(16) 0.0151(2) Uani 1 1 d . . . . .
O11 O 0.19577(11) 0.77562(5) 0.29949(16) 0.0153(2) Uani 1 1 d . . . . .
O6 O 0.40577(10) 0.90482(5) 0.56314(16) 0.0145(2) Uani 1 1 d . . . . .
O12 O 0.21057(11) 0.67757(5) 0.23978(16) 0.0153(2) Uani 1 1 d . . . . .
O13 O 0.43020(12) 0.67424(5) 0.53196(18) 0.0198(3) Uani 1 1 d . . . . .
N26 N 0.25385(13) 0.10901(7) 0.57514(19) 0.0135(3) Uani 1 1 d . . . . .
N14 N 0.30437(13) 0.56798(6) 0.47491(19) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.19876(15) 0.45668(7) 0.5155(2) 0.0126(3) Uani 1 1 d . . . . .
C18 C 0.13046(15) 0.50014(7) 0.3954(2) 0.0133(3) Uani 1 1 d . . . . .
H18 H 0.045891 0.491384 0.324889 0.016 Uiso 1 1 calc R U . . .
C16 C 0.32544(15) 0.47049(7) 0.6100(2) 0.0142(3) Uani 1 1 d . . . . .
H16 H 0.376622 0.441405 0.688461 0.017 Uiso 1 1 calc R U . . .
C23 C 0.16776(15) 0.22588(7) 0.5695(2) 0.0123(3) Uani 1 1 d . . . . .
C24 C 0.08168(15) 0.17739(8) 0.5616(2) 0.0137(3) Uani 1 1 d . . . . .
H24 H -0.007931 0.184787 0.554375 0.016 Uiso 1 1 calc R U . . .
C15 C 0.37492(15) 0.52678(8) 0.5878(2) 0.0148(3) Uani 1 1 d . . . . .
H15 H 0.460216 0.536579 0.653416 0.018 Uiso 1 1 calc R U . . .
C22 C 0.11338(15) 0.28857(7) 0.5602(2) 0.0138(3) Uani 1 1 d . . . . .
H22A H 0.071638 0.294062 0.669558 0.017 Uiso 1 1 calc R U . . .
H22B H 0.044379 0.291643 0.444231 0.017 Uiso 1 1 calc R U . . .
C3 C 0.20197(15) 0.95084(7) 0.4256(2) 0.0118(3) Uani 1 1 d . . . . .
C27 C 0.33930(16) 0.15389(8) 0.5862(2) 0.0158(3) Uani 1 1 d . . . . .
H27 H 0.428525 0.145029 0.595574 0.019 Uiso 1 1 calc R U . . .
C25 C 0.12616(15) 0.11938(7) 0.5642(2) 0.0137(3) Uani 1 1 d . . . . .
H25 H 0.067570 0.086646 0.558310 0.016 Uiso 1 1 calc R U . . .
C9 C 0.37815(15) 0.72281(7) 0.4797(2) 0.0136(3) Uani 1 1 d . . . . .
C19 C 0.18441(15) 0.55545(7) 0.3783(2) 0.0137(3) Uani 1 1 d . . . . .
H19 H 0.136540 0.584988 0.297603 0.016 Uiso 1 1 calc R U . . .
C4 C 0.34303(15) 0.95419(7) 0.5454(2) 0.0120(3) Uani 1 1 d . . . . .
C28 C 0.29897(16) 0.21328(7) 0.5841(2) 0.0150(3) Uani 1 1 d . . . . .
H28 H 0.360118 0.245060 0.592569 0.018 Uiso 1 1 calc R U . . .
C10 C 0.25003(15) 0.72429(7) 0.3259(2) 0.0126(3) Uani 1 1 d . . . . .
C20 C 0.13042(15) 0.39942(7) 0.5462(2) 0.0139(3) Uani 1 1 d . . . . .
H20A H 0.053694 0.395268 0.441315 0.017 Uiso 1 1 calc R U . . .
H20B H 0.098002 0.403861 0.664462 0.017 Uiso 1 1 calc R U . . .
C21 C 0.20751(15) 0.34064(7) 0.5594(2) 0.0135(3) Uani 1 1 d . . . . .
H21A H 0.249897 0.336965 0.450033 0.016 Uiso 1 1 calc R U . . .
H21B H 0.275569 0.340123 0.676903 0.016 Uiso 1 1 calc R U . . .
H26 H 0.279(2) 0.0765(11) 0.575(3) 0.021(6) Uiso 1 1 d . . . . .
H14 H 0.336(2) 0.6012(11) 0.466(3) 0.019(5) 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
Cu1 O7 1.9342(11) . ?
Cu1 O8 1.9432(11) . ?
Cu1 O11 1.9347(11) . ?
Cu1 O6 1.9570(11) . ?
O2 C3 1.227(2) . ?
O7 C3 1.280(2) . ?
O8 C9 1.280(2) . ?
O5 C4 1.236(2) . ?
O11 C10 1.273(2) . ?
O6 C4 1.274(2) . ?
O12 C10 1.237(2) . ?
O13 C9 1.234(2) . ?
N26 C27 1.336(2) . ?
N26 C25 1.352(2) . ?
N14 C15 1.343(2) . ?
N14 C19 1.340(2) . ?
C17 C18 1.394(2) . ?
C17 C16 1.401(2) . ?
C17 C20 1.502(2) . ?
C18 C19 1.372(2) . ?
C16 C15 1.378(2) . ?
C23 C24 1.403(2) . ?
C23 C22 1.503(2) . ?
C23 C28 1.394(2) . ?
C24 C25 1.371(2) . ?
C22 C21 1.526(2) . ?
C3 C4 1.558(2) . ?
C27 C28 1.386(2) . ?
C9 C10 1.559(2) . ?
C20 C21 1.532(2) . ?

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
O7 Cu1 O8 178.03(5) . . ?
O7 Cu1 O11 92.56(5) . . ?
O7 Cu1 O6 85.54(5) . . ?
O8 Cu1 O6 96.32(5) . . ?
O11 Cu1 O8 85.49(5) . . ?
O11 Cu1 O6 169.47(5) . . ?
C3 O7 Cu1 112.08(10) . . ?
C9 O8 Cu1 111.87(10) . . ?
C10 O11 Cu1 112.48(10) . . ?
C4 O6 Cu1 111.26(9) . . ?
C27 N26 C25 121.83(15) . . ?
C19 N14 C15 121.12(14) . . ?
C18 C17 C16 117.83(15) . . ?
C18 C17 C20 118.57(14) . . ?
C16 C17 C20 123.49(14) . . ?
C19 C18 C17 120.52(14) . . ?
C15 C16 C17 119.21(15) . . ?
C24 C23 C22 118.24(14) . . ?
C28 C23 C24 118.19(15) . . ?
C28 C23 C22 123.58(14) . . ?
C25 C24 C23 120.37(15) . . ?
N14 C15 C16 121.00(15) . . ?
C23 C22 C21 117.47(13) . . ?
O2 C3 O7 126.33(14) . . ?
O2 C3 C4 118.91(14) . . ?
O7 C3 C4 114.75(13) . . ?
N26 C27 C28 120.61(15) . . ?
N26 C25 C24 119.66(15) . . ?
O8 C9 C10 114.52(14) . . ?
O13 C9 O8 125.51(15) . . ?
O13 C9 C10 119.98(14) . . ?
N14 C19 C18 120.25(15) . . ?
O5 C4 O6 126.19(14) . . ?
O5 C4 C3 118.33(14) . . ?
O6 C4 C3 115.47(13) . . ?
C27 C28 C23 119.32(15) . . ?
O11 C10 C9 114.88(13) . . ?
O12 C10 O11 125.74(15) . . ?
O12 C10 C9 119.37(14) . . ?
C17 C20 C21 117.87(13) . . ?
C22 C21 C20 108.08(12) . . ?

_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 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.901
