# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_crys502a
_database_code_depnum_ccdc_archive 'CCDC 2339333'
loop_
_audit_author_name
_audit_author_address
'Sam Benmansour'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 Cu2 F4 N2 O10, 2(H2 O)'
_chemical_formula_sum            'C26 H38 Cu2 F4 N2 O12'
_chemical_formula_weight         773.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
F F 0.0727 0.0534 '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                   7.5237(2)
_cell_length_b                   8.2475(2)
_cell_length_c                   14.3873(4)
_cell_angle_alpha                74.282(2)
_cell_angle_beta                 89.651(2)
_cell_angle_gamma                65.016(3)
_cell_volume                     772.93(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      66.5150
_cell_measurement_theta_min      6.0560
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7737
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         6.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00   5.00   0.50    0.10    --  -46.98  38.00-120.00   86
  2  ω    -12.00  29.00   0.50    0.10    --  -46.98  19.00 -90.00   82
  3  ω     -2.00  29.00   0.50    0.10    --  -46.98  19.00 -60.00   62
  4  ω     -7.00  29.00   0.50    0.10    --  -46.98  19.00 150.00   72
  5  ω   -108.00 -82.00   0.50    0.10    --  -46.98   0.00  90.00   52
  6  ω    -35.00  26.00   0.50    0.10    --  -46.98  38.00  30.00  122
  7  ω    -70.00 -30.00   0.50    0.25    -- -103.00  61.00-120.00   80
  8  ω    -69.00 -32.00   0.50    0.25    -- -103.00  61.00-180.00   74
  9  ω    -67.00 -30.00   0.50    0.25    -- -103.00  61.00 -90.00   74
 10  ω    -64.00 -39.00   0.50    0.25    -- -103.00  61.00   0.00   50
 11  ω    -71.00 -33.00   0.50    0.25    -- -103.00 125.00  60.00   76
 12  ω   -104.00 -78.00   0.50    0.25    -- -103.00 125.00  60.00   52
 13  ω    -66.00 -21.00   0.50    0.10    --  -46.98  84.00 -93.00   90
 14  ω    -15.00  26.00   0.50    0.10    --  -46.98  84.00 -93.00   82
 15  ω    -97.00 -67.00   0.50    0.25    -- -103.00  84.00 -93.00   60
 16  ω   -114.00 -89.00   0.50    0.25    -- -103.00 -15.00  30.00   50
 17  ω   -156.00-102.00   0.50    0.25    -- -103.00 -84.00 146.00  108
 18  ω   -148.00-123.00   0.50    0.25    -- -103.00 -15.00  30.00   50
 19  ω   -170.00 -75.00   0.50    0.25    -- -103.00-125.00 -60.00  190
 20  ω   -174.00 -91.00   0.50    0.25    -- -103.00 -30.00-180.00  166
 21  ω    -23.00  16.00   0.50    0.10    --   46.98 -19.00-120.00   78
 22  ω     39.00  76.00   0.50    0.25    --  106.08 -61.00-150.00   74
 23  ω     34.00  65.00   0.50    0.25    --  106.08 -61.00 -60.00   62
 24  ω     37.00  68.00   0.50    0.25    --  106.08 -61.00 -30.00   62
 25  ω     37.00  62.00   0.50    0.25    --  106.08 -61.00   0.00   50
 26  ω     76.00 108.00   0.50    0.25    --  106.08-125.00   0.00   64
 27  ω     37.00 100.00   0.50    0.25    --  106.08 -95.00 -30.00  126
 28  ω     40.00  71.00   0.50    0.25    --  106.08-125.00   0.00   62
 29  ω     16.00  52.00   0.50    0.10    --   46.98 -84.00 146.00   72
 30  ω    -20.00  12.00   0.50    0.10    --   46.98 -84.00 146.00   64
 31  ω     36.00 103.00   0.50    0.25    --  106.08 -95.00  60.00  134
 32  ω     62.00 109.00   0.50    0.25    --  106.08 -84.00 146.00   94
 33  ω     55.00 104.00   0.50    0.25    --  106.08 -95.00 150.00   98
 34  ω     87.00 157.00   0.50    0.25    --  106.08  84.00 -93.00  140
 35  ω    108.00 176.00   0.50    0.25    --  106.08  30.00 -30.00  136
 36  ω    140.00 166.00   0.50    0.25    --  106.08   0.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304239000
_diffrn_orient_matrix_UB_12      -0.0764433000
_diffrn_orient_matrix_UB_13      -0.0883251000
_diffrn_orient_matrix_UB_21      -0.2154891000
_diffrn_orient_matrix_UB_22      0.1352670000
_diffrn_orient_matrix_UB_23      -0.0437441000
_diffrn_orient_matrix_UB_31      0.0668527000
_diffrn_orient_matrix_UB_32      0.1496824000
_diffrn_orient_matrix_UB_33      -0.0534102000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2459
_reflns_number_total             2716
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.054
_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)+(0.0301P)²+0.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,
 H16B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5)
2.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13)
;
_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 0.54138(4) 0.95056(3) 0.60532(2) 0.01353(10) Uani 1 1 d . . . . .
O11 O 0.66268(18) 0.85803(17) 0.49934(9) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.74205(19) 0.75312(17) 0.71063(10) 0.0186(3) Uani 1 1 d . . . . .
F1 F 1.0649(2) 0.08735(19) 1.05794(10) 0.0443(4) Uani 1 1 d . . . . .
F2 F 1.3894(2) 0.4505(2) 0.91729(11) 0.0452(4) Uani 1 1 d . . . . .
O12 O 0.7181(2) 1.16550(19) 0.32680(10) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.620523 1.263403 0.294702 0.033 Uiso 1 1 calc R U . . .
O13 O 0.2600(2) 0.88159(18) 0.39744(10) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.199359 0.840315 0.439434 0.031 Uiso 1 1 calc R U . . .
O1W O 0.0731(2) 0.76395(19) 0.54020(11) 0.0211(3) Uani 1 1 d G . . . .
H1WA H 0.111607 0.796579 0.586072 0.032 Uiso 1 1 d G U . . .
H1WB H -0.055278 0.817647 0.535605 0.032 Uiso 1 1 d G U . . .
O2 O 0.6137(2) 0.54690(19) 0.75731(11) 0.0257(3) Uani 1 1 d . . . . .
N00A N 0.5966(2) 0.8773(2) 0.31125(11) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.7435(3) 0.6008(2) 0.76211(14) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.9203(3) 0.4782(3) 0.83891(14) 0.0173(4) Uani 1 1 d . . . . .
C15 C 0.4475(3) 0.8365(3) 0.26639(14) 0.0193(4) Uani 1 1 d . . . . .
H15A H 0.514878 0.746486 0.229588 0.023 Uiso 1 1 calc R U . . .
H15B H 0.349513 0.953523 0.219715 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6768(3) 0.9732(3) 0.23184(14) 0.0192(4) Uani 1 1 d . . . . .
H13A H 0.564909 1.077409 0.185222 0.023 Uiso 1 1 calc R U . . .
H13B H 0.754628 0.883622 0.196608 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7140(3) 0.6818(2) 0.48383(14) 0.0168(4) Uani 1 1 d . . . . .
H11A H 0.603924 0.645891 0.495288 0.020 Uiso 1 1 calc R U . . .
H11B H 0.832488 0.583989 0.528748 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7563(3) 0.7028(3) 0.37786(14) 0.0176(4) Uani 1 1 d . . . . .
H12A H 0.884974 0.707916 0.371121 0.021 Uiso 1 1 calc R U . . .
H12B H 0.764444 0.592661 0.359554 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3411(3) 0.7565(3) 0.34076(15) 0.0209(4) Uani 1 1 d . . . . .
H16A H 0.234598 0.743663 0.307893 0.025 Uiso 1 1 calc R U . . .
H16B H 0.434324 0.631247 0.382851 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0817(3) 0.5194(3) 0.83938(15) 0.0219(4) Uani 1 1 d . . . . .
H7 H 1.086806 0.619545 0.789580 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9138(3) 0.3305(3) 0.91158(15) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.804520 0.301325 0.910949 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8069(3) 1.0511(3) 0.26566(16) 0.0236(4) Uani 1 1 d . . . . .
H14A H 0.932079 0.945371 0.301267 0.028 Uiso 1 1 calc R U . . .
H14B H 0.839846 1.125624 0.207837 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0705(3) 0.2280(3) 0.98435(15) 0.0277(5) Uani 1 1 d . . . . .
C6 C 1.2337(3) 0.4107(3) 0.91420(16) 0.0276(5) Uani 1 1 d . . . . .
C5 C 1.2334(3) 0.2631(3) 0.98785(16) 0.0302(5) Uani 1 1 d . . . . .
H5 H 1.340474 0.189344 1.038479 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.9142(5) 2_676 ?
Cu1 O11 1.9405(13) . ?
Cu1 O11 1.9518(12) 2_676 ?
Cu1 O1 1.9598(13) . ?
Cu1 O13 2.4223(13) 2_676 ?
Cu1 N00A 2.0482(15) 2_676 ?
O11 C11 1.418(2) . ?
O1 C1 1.270(2) . ?
F1 C4 1.358(3) . ?
F2 C6 1.348(3) . ?
O12 H12 0.8400 . ?
O12 C14 1.421(2) . ?
O13 H13 0.8400 . ?
O13 C16 1.421(2) . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8701 . ?
O2 C1 1.241(2) . ?
N00A C15 1.494(2) . ?
N00A C13 1.483(2) . ?
N00A C12 1.497(2) . ?
C1 C2 1.513(3) . ?
C2 C7 1.393(3) . ?
C2 C3 1.393(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 C5 1.377(3) . ?
C6 C5 1.381(3) . ?
C5 H5 0.9500 . ?

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
O11 Cu1 Cu1 41.37(4) 2_676 2_676 ?
O11 Cu1 Cu1 41.67(4) . 2_676 ?
O11 Cu1 O11 83.04(5) . 2_676 ?
O11 Cu1 O1 96.79(5) . . ?
O11 Cu1 O1 178.15(5) 2_676 . ?
O11 Cu1 O13 91.93(5) . 2_676 ?
O11 Cu1 O13 96.62(5) 2_676 2_676 ?
O11 Cu1 N00A 162.80(6) . 2_676 ?
O11 Cu1 N00A 85.03(6) 2_676 2_676 ?
O1 Cu1 Cu1 138.43(4) . 2_676 ?
O1 Cu1 O13 85.22(5) . 2_676 ?
O1 Cu1 N00A 95.53(6) . 2_676 ?
O13 Cu1 Cu1 95.72(4) 2_676 2_676 ?
N00A Cu1 Cu1 125.31(4) 2_676 2_676 ?
N00A Cu1 O13 77.17(5) 2_676 2_676 ?
Cu1 O11 Cu1 96.96(5) . 2_676 ?
C11 O11 Cu1 108.00(10) . 2_676 ?
C11 O11 Cu1 129.72(11) . . ?
C1 O1 Cu1 128.25(12) . . ?
C14 O12 H12 109.5 . . ?
Cu1 O13 H13 134.4 2_676 . ?
C16 O13 Cu1 108.30(10) . 2_676 ?
C16 O13 H13 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
C15 N00A Cu1 108.59(11) . 2_676 ?
C15 N00A C12 111.42(14) . . ?
C13 N00A Cu1 109.82(11) . 2_676 ?
C13 N00A C15 108.27(15) . . ?
C13 N00A C12 111.89(14) . . ?
C12 N00A Cu1 106.80(11) . 2_676 ?
O1 C1 C2 115.24(16) . . ?
O2 C1 O1 126.76(18) . . ?
O2 C1 C2 117.97(16) . . ?
C7 C2 C1 120.21(17) . . ?
C3 C2 C1 118.79(17) . . ?
C3 C2 C7 120.91(18) . . ?
N00A C15 H15A 109.1 . . ?
N00A C15 H15B 109.1 . . ?
N00A C15 C16 112.69(16) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N00A C13 H13A 108.6 . . ?
N00A C13 H13B 108.6 . . ?
N00A C13 C14 114.46(16) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
O11 C11 H11A 110.4 . . ?
O11 C11 H11B 110.4 . . ?
O11 C11 C12 106.85(14) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
N00A C12 C11 110.48(15) . . ?
N00A C12 H12A 109.6 . . ?
N00A C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O13 C16 C15 107.56(15) . . ?
O13 C16 H16A 110.2 . . ?
O13 C16 H16B 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C2 C7 H7 121.0 . . ?
C6 C7 C2 118.01(19) . . ?
C6 C7 H7 121.0 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.98(19) . . ?
C4 C3 H3 121.0 . . ?
O12 C14 C13 113.70(15) . . ?
O12 C14 H14A 108.8 . . ?
O12 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
F1 C4 C3 119.2(2) . . ?
F1 C4 C5 117.56(19) . . ?
C3 C4 C5 123.2(2) . . ?
F2 C6 C7 119.0(2) . . ?
F2 C6 C5 117.89(19) . . ?
C7 C6 C5 123.1(2) . . ?
C4 C5 C6 116.8(2) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O11 C11 C12 166.21(11) . . . . ?
Cu1 O11 C11 C12 50.39(15) 2_676 . . . ?
Cu1 O1 C1 O2 -1.6(3) . . . . ?
Cu1 O1 C1 C2 -179.34(11) . . . . ?
Cu1 O13 C16 C15 -26.28(17) 2_676 . . . ?
Cu1 N00A C15 C16 -54.93(17) 2_676 . . . ?
Cu1 N00A C13 C14 52.55(18) 2_676 . . . ?
Cu1 N00A C12 C11 20.75(17) 2_676 . . . ?
O11 C11 C12 N00A -47.09(19) . . . . ?
O1 C1 C2 C7 -10.4(2) . . . . ?
O1 C1 C2 C3 166.27(17) . . . . ?
F1 C4 C5 C6 -177.88(19) . . . . ?
F2 C6 C5 C4 178.47(19) . . . . ?
O2 C1 C2 C7 171.65(18) . . . . ?
O2 C1 C2 C3 -11.7(3) . . . . ?
N00A C15 C16 O13 54.0(2) . . . . ?
N00A C13 C14 O12 -51.6(2) . . . . ?
C1 C2 C7 C6 176.08(17) . . . . ?
C1 C2 C3 C4 -175.89(17) . . . . ?
C2 C7 C6 F2 -178.58(18) . . . . ?
C2 C7 C6 C5 0.4(3) . . . . ?
C2 C3 C4 F1 177.74(17) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C15 N00A C13 C14 170.96(15) . . . . ?
C15 N00A C12 C11 -97.68(17) . . . . ?
C13 N00A C15 C16 -174.12(15) . . . . ?
C13 N00A C12 C11 140.95(15) . . . . ?
C12 N00A C15 C16 62.4(2) . . . . ?
C12 N00A C13 C14 -65.9(2) . . . . ?
C7 C2 C3 C4 0.7(3) . . . . ?
C7 C6 C5 C4 -0.5(3) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?

_olex2_submission_original_sample_id A-TEA
_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 1.916
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_crys505a
_database_code_depnum_ccdc_archive 'CCDC 2339334'
loop_
_audit_author_name
_audit_author_address
'Sam Benmansour'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cl2 Cu2 N2 O10, 2(H2 O)'
_chemical_formula_sum            'C26 H40 Cl2 Cu2 N2 O12'
_chemical_formula_weight         770.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.3639 0.7018 '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                   7.4656(4)
_cell_length_b                   7.9965(4)
_cell_length_c                   14.2307(5)
_cell_angle_alpha                74.462(4)
_cell_angle_beta                 88.045(4)
_cell_angle_gamma                71.119(4)
_cell_volume                     773.18(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.4470
_cell_measurement_theta_min      5.9850
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             398
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6947
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.744
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -32.00   0.50    0.10    -- -103.00  61.00 150.00   66
  2  ω    -63.00 -30.00   0.50    0.10    -- -103.00  61.00 120.00   66
  3  ω    -63.00 -30.00   0.50    0.10    -- -103.00  61.00 -60.00   66
  4  ω    -25.00  25.00   0.50    0.05    --  -46.98  47.00 -51.00  100
  5  ω    -13.00  12.00   0.50    0.05    --  -46.98  19.00-180.00   50
  6  ω    -25.00  22.00   0.50    0.05    --   46.98 -19.00   0.00   94
  7  ω    -25.00  39.00   0.50    0.05    --   46.98 -77.00 -30.00  128
  8  ω     -1.00  42.00   0.50    0.05    --   46.98 -47.00 159.00   86
  9  ω    100.00 137.00   0.50    0.10    --  106.08 125.00 120.00   74
 10  ω    148.00 174.00   0.50    0.10    --  106.08 125.00 120.00   52
 11  ω     42.00  75.00   0.50    0.10    --  106.08 -61.00 -60.00   66
 12  ω     73.00 125.00   0.50    0.10    --  106.08 -77.00  30.00  104
 13  ω     34.00  60.00   0.50    0.10    --  106.08 -77.00  30.00   52
 14  ω    101.00 127.00   0.50    0.10    --  106.08  47.00 -51.00   52
 15  ω    128.00 156.00   0.50    0.10    --  106.08  47.00 -51.00   56
 16  ω    102.00 152.00   0.50    0.10    --  106.08  45.00-120.00  100
 17  ω    127.00 177.00   0.50    0.10    --  106.08  61.00-150.00  100
 18  ω     91.00 123.00   0.50    0.10    --  106.08  61.00-150.00   64
 19  ω     36.00  94.00   0.50    0.05    --   46.98  47.00 -51.00  116
 20  ω    111.00 136.00   0.50    0.10    --  106.08  15.00  90.00   50
 21  ω    140.00 178.00   0.50    0.10    --  106.08  15.00  90.00   76
 22  ω    108.00 167.00   0.50    0.10    --  106.08   0.00  30.00  118
 23  ω     77.00 103.00   0.50    0.10    --  106.08 -95.00-120.00   52
 24  ω     83.00 112.00   0.50    0.10    --  106.08-125.00-180.00   58
 25  ω     73.00 107.00   0.50    0.10    --  106.08-125.00-150.00   68
 26  ω     44.00  69.00   0.50    0.10    --  106.08-125.00-150.00   50
 27  ω     52.00  77.00   0.50    0.05    --   46.98-125.00-180.00   50
 28  ω     36.00 102.00   0.50    0.10    --  106.08 -95.00-150.00  132
 29  ω     77.00 103.00   0.50    0.10    --  106.08 -95.00 -30.00   52
 30  ω     37.00  75.00   0.50    0.10    --  106.08 -95.00 -30.00   76
 31  ω     34.00  64.00   0.50    0.10    --  106.08 -95.00  30.00   60
 32  ω     68.00 103.00   0.50    0.10    --  106.08 -95.00  30.00   70
 33  ω    -91.00 -44.00   0.50    0.05    --  -46.98 125.00 120.00   94
 34  ω    -93.00 -49.00   0.50    0.10    -- -103.00 125.00-150.00   88
 35  ω   -115.00 -35.00   0.50    0.05    --  -46.98 -47.00 159.00  160
 36  ω   -173.00 -90.00   0.50    0.10    -- -103.00 -47.00 159.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1820812000
_diffrn_orient_matrix_UB_12      -0.1110844000
_diffrn_orient_matrix_UB_13      -0.0388717000
_diffrn_orient_matrix_UB_21      -0.1180320000
_diffrn_orient_matrix_UB_22      -0.0781567000
_diffrn_orient_matrix_UB_23      -0.0523714000
_diffrn_orient_matrix_UB_31      -0.0252284000
_diffrn_orient_matrix_UB_32      0.1622047000
_diffrn_orient_matrix_UB_33      -0.0917265000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2424
_reflns_number_total             2714
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.053
_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)+(0.1014P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C13(H13A,
 H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6)
2.d Idealised tetrahedral OH refined as rotating group:
 O16(H16), O14(H14)
;
_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 0.49781(5) 0.44215(5) 0.60599(2) 0.01416(19) Uani 1 1 d . . . . .
Cl5 Cl -0.26262(11) 0.82026(10) 1.03001(5) 0.0297(2) Uani 1 1 d . . . . .
O11 O 0.3532(3) 0.6425(3) 0.49768(13) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.3474(3) 0.5355(3) 0.70784(13) 0.0187(4) Uani 1 1 d . . . . .
O16 O 0.7236(3) 0.7263(3) 0.39204(14) 0.0209(4) Uani 1 1 d . . . . .
H16 H 0.790089 0.728687 0.437796 0.031 Uiso 1 1 calc R U . . .
O14 O 0.2237(3) 0.5021(3) 0.32740(13) 0.0196(4) Uani 1 1 d . . . . .
H14 H 0.305849 0.451916 0.292808 0.029 Uiso 1 1 calc R U . . .
O2 O 0.5237(3) 0.6514(3) 0.78016(15) 0.0244(5) Uani 1 1 d . . . . .
N11 N 0.3607(3) 0.8165(3) 0.30751(15) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.0447(4) 0.6406(4) 0.82086(19) 0.0187(6) Uani 1 1 d . . . . .
H3 H 0.027617 0.593212 0.768571 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2168(4) 0.6651(4) 0.83483(18) 0.0170(6) Uani 1 1 d . . . . .
C15 C 0.5031(4) 0.8995(4) 0.25828(19) 0.0182(6) Uani 1 1 d . . . . .
H15A H 0.436504 1.025726 0.217943 0.022 Uiso 1 1 calc R U . . .
H15B H 0.572935 0.826929 0.214141 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3192(4) 0.8344(4) 0.47991(19) 0.0179(6) Uani 1 1 d . . . . .
H11A H 0.437972 0.857601 0.491340 0.022 Uiso 1 1 calc R U . . .
H11B H 0.224467 0.884990 0.524090 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2446(4) 0.9246(4) 0.37304(19) 0.0189(6) Uani 1 1 d . . . . .
H12A H 0.110583 0.931534 0.366554 0.023 Uiso 1 1 calc R U . . .
H12B H 0.249941 1.051287 0.352868 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6430(4) 0.9060(4) 0.33053(19) 0.0192(6) Uani 1 1 d . . . . .
H16A H 0.743161 0.949841 0.295569 0.023 Uiso 1 1 calc R U . . .
H16B H 0.577564 0.991083 0.369640 0.023 Uiso 1 1 calc R U . . .
C4 C -0.1025(4) 0.6837(4) 0.8814(2) 0.0200(6) Uani 1 1 d . . . . .
H4 H -0.219157 0.665237 0.871572 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2413(4) 0.7346(4) 0.9125(2) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.358476 0.751462 0.923168 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2397(4) 0.8021(4) 0.23156(18) 0.0185(6) Uani 1 1 d . . . . .
H13A H 0.321813 0.750907 0.183045 0.022 Uiso 1 1 calc R U . . .
H13B H 0.156093 0.926769 0.197137 0.022 Uiso 1 1 calc R U . . .
C1 C 0.3758(4) 0.6155(4) 0.76904(19) 0.0182(6) Uani 1 1 d . . . . .
C6 C 0.0962(4) 0.7785(4) 0.9733(2) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.113040 0.824793 1.026045 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0753(4) 0.7545(4) 0.95671(19) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.1174(4) 0.6820(4) 0.2722(2) 0.0229(6) Uani 1 1 d . . . . .
H14A H 0.023931 0.741651 0.314185 0.028 Uiso 1 1 calc R U . . .
H14B H 0.046218 0.673402 0.217249 0.028 Uiso 1 1 calc R U . . .
O1W O 0.9588(3) 0.7035(3) 0.53644(14) 0.0220(4) Uani 1 1 d G . . . .
H1WA H 0.927251 0.627220 0.584673 0.033 Uiso 1 1 d G U . . .
H1WB H 1.080492 0.653392 0.533896 0.033 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.9112(6) 2_666 ?
Cu1 O11 1.9512(18) 2_666 ?
Cu1 O11 1.9439(19) . ?
Cu1 O1 1.9607(19) . ?
Cu1 N11 2.054(2) 2_666 ?
Cl5 C5 1.743(3) . ?
O11 C11 1.424(3) . ?
O1 C1 1.269(3) . ?
O16 H16 0.8400 . ?
O16 C16 1.413(3) . ?
O14 H14 0.8400 . ?
O14 C14 1.419(4) . ?
O2 C1 1.253(4) . ?
N11 C15 1.489(3) . ?
N11 C12 1.503(4) . ?
N11 C13 1.483(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(4) . ?
C3 C4 1.385(4) . ?
C2 C7 1.405(4) . ?
C2 C1 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.8700 . ?

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
O11 Cu1 Cu1 41.73(5) . 2_666 ?
O11 Cu1 Cu1 41.54(5) 2_666 2_666 ?
O11 Cu1 O11 83.27(9) . 2_666 ?
O11 Cu1 O1 95.26(8) . . ?
O11 Cu1 O1 178.12(7) 2_666 . ?
O11 Cu1 N11 84.70(8) 2_666 2_666 ?
O11 Cu1 N11 162.09(9) . 2_666 ?
O1 Cu1 Cu1 136.98(6) . 2_666 ?
O1 Cu1 N11 97.00(8) . 2_666 ?
N11 Cu1 Cu1 124.99(7) 2_666 2_666 ?
Cu1 O11 Cu1 96.73(9) . 2_666 ?
C11 O11 Cu1 108.84(14) . 2_666 ?
C11 O11 Cu1 128.82(16) . . ?
C1 O1 Cu1 133.73(19) . . ?
C16 O16 H16 109.5 . . ?
C14 O14 H14 109.5 . . ?
C15 N11 Cu1 108.49(16) . 2_666 ?
C15 N11 C12 111.8(2) . . ?
C12 N11 Cu1 107.22(15) . 2_666 ?
C13 N11 Cu1 109.12(16) . 2_666 ?
C13 N11 C15 108.52(19) . . ?
C13 N11 C12 111.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.5(2) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 120.3(2) . . ?
N11 C15 H15A 109.2 . . ?
N11 C15 H15B 109.2 . . ?
N11 C15 C16 112.2(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
O11 C11 H11A 110.3 . . ?
O11 C11 H11B 110.3 . . ?
O11 C11 C12 107.1(2) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
N11 C12 C11 110.7(2) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
O16 C16 C15 107.6(2) . . ?
O16 C16 H16A 110.2 . . ?
O16 C16 H16B 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
N11 C13 H13A 108.9 . . ?
N11 C13 H13B 108.9 . . ?
N11 C13 C14 113.5(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
O1 C1 C2 115.6(2) . . ?
O2 C1 O1 125.9(3) . . ?
O2 C1 C2 118.5(2) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C4 C5 Cl5 119.1(2) . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 Cl5 119.4(2) . . ?
O14 C14 C13 113.3(2) . . ?
O14 C14 H14A 108.9 . . ?
O14 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
H1WA O1W H1WB 104.5 . . ?

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
Cu1 O11 C11 C12 165.09(17) . . . . ?
Cu1 O11 C11 C12 49.4(2) 2_666 . . . ?
Cu1 O1 C1 O2 -2.1(4) . . . . ?
Cu1 O1 C1 C2 179.61(16) . . . . ?
Cu1 N11 C15 C16 -57.1(2) 2_666 . . . ?
Cu1 N11 C12 C11 19.1(2) 2_666 . . . ?
Cu1 N11 C13 C14 49.3(3) 2_666 . . . ?
O11 C11 C12 N11 -44.9(3) . . . . ?
N11 C15 C16 O16 54.0(3) . . . . ?
N11 C13 C14 O14 -55.6(3) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C3 C2 C1 O1 -6.4(4) . . . . ?
C3 C2 C1 O2 175.2(3) . . . . ?
C3 C4 C5 Cl5 176.87(19) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C7 C6 C5 -0.4(4) . . . . ?
C15 N11 C12 C11 -99.7(2) . . . . ?
C15 N11 C13 C14 167.3(2) . . . . ?
C12 N11 C15 C16 60.9(3) . . . . ?
C12 N11 C13 C14 -69.0(3) . . . . ?
C4 C3 C2 C7 0.2(4) . . . . ?
C4 C3 C2 C1 179.3(2) . . . . ?
C7 C2 C1 O1 172.7(2) . . . . ?
C7 C2 C1 O2 -5.7(4) . . . . ?
C7 C6 C5 Cl5 -177.0(2) . . . . ?
C7 C6 C5 C4 1.3(4) . . . . ?
C13 N11 C15 C16 -175.6(2) . . . . ?
C13 N11 C12 C11 138.6(2) . . . . ?
C1 C2 C7 C6 -179.4(2) . . . . ?

_olex2_submission_original_sample_id C-TEA
_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 2.308
_oxdiff_exptl_absorpt_empirical_full_min 0.363
####################################################################### 
# 
# 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_crys506a
_database_code_depnum_ccdc_archive 'CCDC 2339335'
loop_
_audit_author_name
_audit_author_address
'Sam Benmansour'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 Cu2 N2 O12, 2(H2 O)'
_chemical_formula_sum            'C30 H50 Cu2 N2 O14'
_chemical_formula_weight         789.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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                   9.1604(3)
_cell_length_b                   12.2855(4)
_cell_length_c                   15.6941(6)
_cell_angle_alpha                85.818(3)
_cell_angle_beta                 75.310(3)
_cell_angle_gamma                88.591(2)
_cell_volume                     1703.90(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8949
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.5700
_cell_measurement_theta_min      4.4730
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16867
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.679
_diffrn_reflns_theta_max         66.679
_diffrn_reflns_theta_min         3.607
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -41.00   0.50    0.05    -- -103.00  61.00-120.00   58
  2  ω    -66.00 -37.00   0.50    0.05    -- -103.00  61.00 -90.00   58
  3  ω    -69.00 -36.00   0.50    0.05    -- -103.00  61.00 -30.00   66
  4  ω    -70.00 -31.00   0.50    0.05    -- -103.00  61.00   0.00   78
  5  ω    -70.00 -33.00   0.50    0.05    -- -103.00  61.00  30.00   74
  6  ω    -70.00 -45.00   0.50    0.05    -- -103.00  61.00 150.00   50
  7  ω    -70.00 -45.00   0.50    0.05    -- -103.00  61.00  60.00   50
  8  ω    -70.00 -35.00   0.50    0.05    -- -103.00  61.00-180.00   70
  9  ω    -16.00  26.00   0.50    0.05    --  -47.23  19.00-120.00   84
 10  ω    -13.00  17.00   0.50    0.05    --  -47.23  19.00-150.00   60
 11  ω   -101.00 -73.00   0.50    0.05    --  -47.23   0.00 -90.00   56
 12  ω    -82.00   1.00   0.50    0.05    --  -47.23 107.00  55.00  166
 13  ω    -65.00 -39.00   0.50    0.05    -- -103.00 107.00  55.00   52
 14  ω   -104.00 -33.00   0.50    0.05    -- -103.00 125.00  30.00  142
 15  ω   -103.00 -77.00   0.50    0.05    -- -103.00 107.00  55.00   52
 16  ω   -164.00 -95.00   0.50    0.05    -- -103.00 -45.00 -90.00  138
 17  ω   -112.00 -83.00   0.50    0.05    --  -47.23 -38.00   0.00   58
 18  ω    -82.00 -56.00   0.50    0.05    --  -47.23 -38.00   0.00   52
 19  ω   -115.00 -90.00   0.50    0.05    -- -103.00 -45.00  30.00   50
 20  ω   -168.00-127.00   0.50    0.05    -- -103.00 -45.00  30.00   82
 21  ω   -127.00 -87.00   0.50    0.05    -- -103.00-107.00 -42.00   80
 22  ω    -25.00   1.00   0.50    0.05    --   47.23 -19.00  90.00   52
 23  ω    -26.00  15.00   0.50    0.05    --   47.23 -19.00  30.00   82
 24  ω    -13.00  57.00   0.50    0.05    --   47.23 -57.00   0.00  140
 25  ω    124.00 154.00   0.50    0.05    --  106.08 107.00  55.00   60
 26  ω    -23.00  22.00   0.50    0.05    --   47.23 -19.00-120.00   90
 27  ω     57.00  96.00   0.50    0.05    --  106.08-125.00 -60.00   78
 28  ω     68.00  93.00   0.50    0.05    --  106.08-107.00 -42.00   50
 29  ω     43.00 101.00   0.50    0.05    --  106.08-125.00-120.00  116
 30  ω     57.00 104.00   0.50    0.05    --  106.08 -95.00-150.00   94
 31  ω      9.00  35.00   0.50    0.05    --   47.23-107.00 -42.00   52
 32  ω     77.00 102.00   0.50    0.05    --  106.08 -95.00 -30.00   50
 33  ω     45.00 112.00   0.50    0.05    --  106.08-125.00 150.00  134
 34  ω    109.00 178.00   0.50    0.05    --  106.08   0.00 150.00  138
 35  ω    140.00 178.00   0.50    0.05    --  106.08  30.00 150.00   76
 36  ω     99.00 124.00   0.50    0.05    --  106.08  30.00 150.00   50
 37  ω    109.00 159.00   0.50    0.05    --  106.08   0.00  60.00  100
 38  ω    152.00 177.00   0.50    0.05    --  106.08  45.00  30.00   50
 39  ω     98.00 124.00   0.50    0.05    --  106.08  45.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074741000
_diffrn_orient_matrix_UB_12      0.0190936000
_diffrn_orient_matrix_UB_13      -0.0991239000
_diffrn_orient_matrix_UB_21      0.0061443000
_diffrn_orient_matrix_UB_22      -0.1242450000
_diffrn_orient_matrix_UB_23      -0.0086071000
_diffrn_orient_matrix_UB_31      -0.1735932000
_diffrn_orient_matrix_UB_32      -0.0027797000
_diffrn_orient_matrix_UB_33      0.0211559000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4737
_reflns_number_total             5933
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.012
_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)+(0.1301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C14B(H14A,H14B), C15B(H15A,H15B), C15A(H15C,H15D), C14A(H14C,H14D), C10A(H10A,
 H10B), C12B(H12A,H12B), C10B(H10C,H10D), C13A(H13A,H13B), C12A(H12C,H12D),
 C13B(H13C,H13D), C6A(H6AA,H6AB), C11A(H11A,H11B), C6B(H6BA,H6BB), C11B(H11C,
 H11D)
2.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C9A(H9A), C4A(H4A), C4B(H4B), C9B(H9B), C8A(H8A), C8B(H8B)
2.d Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
2.e Idealised tetrahedral OH refined as rotating group:
 O2B(H2B), O6A(H6A), O2A(H2A), O6B(H6B)
;
_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 0.77801(4) 0.76940(3) 0.40645(2) 0.01286(18) Uani 1 1 d . . . . .
Cu02 Cu 0.71495(4) 0.74261(3) 0.59747(2) 0.01314(18) Uani 1 1 d . . . . .
O3A O 0.8904(2) 0.75678(16) 0.49703(13) 0.0146(4) Uani 1 1 d . . . . .
O1A O 0.6605(2) 0.77743(17) 0.31745(13) 0.0177(4) Uani 1 1 d . . . . .
O3B O 0.6022(2) 0.75388(16) 0.50664(13) 0.0141(4) Uani 1 1 d . . . . .
O5A O 0.3594(2) 0.88243(16) -0.00054(13) 0.0223(5) Uani 1 1 d . . . . .
O1B O 0.8357(2) 0.73663(17) 0.68387(14) 0.0190(5) Uani 1 1 d . . . . .
O2B O 0.6060(2) 0.91703(16) 0.66094(14) 0.0185(4) Uani 1 1 d . . . . .
H2B H 0.660727 0.917811 0.696485 0.028 Uiso 1 1 calc R U . . .
O6A O 0.8891(2) 0.59010(16) 0.35373(14) 0.0180(4) Uani 1 1 d . . . . .
H6A H 0.832204 0.583508 0.320061 0.027 Uiso 1 1 calc R U . . .
O4A O 0.7110(2) 0.62159(16) 0.24960(14) 0.0222(5) Uani 1 1 d . . . . .
O1W O 0.6225(2) 1.09136(17) 0.53090(15) 0.0214(5) Uani 1 1 d G . . . .
H1WA H 0.594449 1.041301 0.573761 0.032 Uiso 1 1 d G U . . .
H1WB H 0.538617 1.120722 0.523938 0.032 Uiso 1 1 d G U . . .
O5B O 1.1807(2) 0.56567(16) 0.96431(13) 0.0236(5) Uani 1 1 d . . . . .
O2W O 0.8820(2) 0.40630(17) 0.47535(15) 0.0221(5) Uani 1 1 d G . . . .
H2WA H 0.902993 0.457934 0.433180 0.033 Uiso 1 1 d G U . . .
H2WB H 0.969325 0.378382 0.477467 0.033 Uiso 1 1 d G U . . .
O2A O 0.7546(2) 0.96714(16) 0.39869(14) 0.0194(5) Uani 1 1 d . . . . .
H2A H 0.724077 1.007959 0.440364 0.029 Uiso 1 1 calc R U . . .
O6B O 0.7462(2) 0.54118(16) 0.60303(14) 0.0206(5) Uani 1 1 d . . . . .
H6B H 0.779936 0.499338 0.562440 0.031 Uiso 1 1 calc R U . . .
O4B O 0.7798(2) 0.87791(16) 0.76931(14) 0.0220(5) Uani 1 1 d . . . . .
N1B N 0.5151(3) 0.68599(19) 0.67951(16) 0.0147(5) Uani 1 1 d . . . . .
N1A N 0.9808(2) 0.82079(18) 0.32439(16) 0.0143(5) Uani 1 1 d . . . . .
C2B C 0.9356(3) 0.7346(2) 0.80688(19) 0.0153(6) Uani 1 1 d . . . . .
C2A C 0.5696(3) 0.7584(2) 0.19200(19) 0.0154(6) Uani 1 1 d . . . . .
C3A C 0.4736(3) 0.8484(2) 0.20851(19) 0.0158(6) Uani 1 1 d . . . . .
H3A H 0.457750 0.880004 0.263602 0.019 Uiso 1 1 calc R U . . .
C3B C 1.0257(3) 0.6437(2) 0.77922(19) 0.0166(6) Uani 1 1 d . . . . .
H3B H 1.031997 0.618937 0.722441 0.020 Uiso 1 1 calc R U . . .
C5A C 0.4241(3) 0.8463(2) 0.06502(19) 0.0183(6) Uani 1 1 d . . . . .
C5B C 1.0972(3) 0.6250(2) 0.9169(2) 0.0178(6) Uani 1 1 d . . . . .
C9A C 0.5917(3) 0.7129(2) 0.1107(2) 0.0191(6) Uani 1 1 d . . . . .
H9A H 0.656329 0.651305 0.098380 0.023 Uiso 1 1 calc R U . . .
C1A C 0.6525(3) 0.7146(2) 0.25798(19) 0.0157(6) Uani 1 1 d . . . . .
C4A C 0.4004(3) 0.8931(2) 0.1465(2) 0.0176(6) Uani 1 1 d . . . . .
H4A H 0.335167 0.954340 0.159138 0.021 Uiso 1 1 calc R U . . .
C14B C 0.4084(3) 0.6723(2) 0.62219(19) 0.0173(6) Uani 1 1 d . . . . .
H14A H 0.335464 0.733832 0.628590 0.021 Uiso 1 1 calc R U . . .
H14B H 0.350996 0.603870 0.641737 0.021 Uiso 1 1 calc R U . . .
C15B C 0.4946(3) 0.6688(2) 0.52537(19) 0.0167(6) Uani 1 1 d . . . . .
H15A H 0.545844 0.597283 0.514979 0.020 Uiso 1 1 calc R U . . .
H15B H 0.424289 0.679409 0.486802 0.020 Uiso 1 1 calc R U . . .
C15A C 1.0013(3) 0.8394(2) 0.47831(19) 0.0162(6) Uani 1 1 d . . . . .
H15C H 1.070924 0.826867 0.517119 0.019 Uiso 1 1 calc R U . . .
H15D H 0.952856 0.911803 0.488574 0.019 Uiso 1 1 calc R U . . .
C4B C 1.1058(3) 0.5894(2) 0.83346(19) 0.0189(6) Uani 1 1 d . . . . .
H4B H 1.166626 0.527906 0.813786 0.023 Uiso 1 1 calc R U . . .
C1B C 0.8430(3) 0.7885(2) 0.74949(19) 0.0166(6) Uani 1 1 d . . . . .
C9B C 0.9290(3) 0.7695(2) 0.8898(2) 0.0201(6) Uani 1 1 d . . . . .
H9B H 0.869020 0.831481 0.909127 0.024 Uiso 1 1 calc R U . . .
C14A C 1.0880(3) 0.8351(2) 0.38162(19) 0.0174(6) Uani 1 1 d . . . . .
H14C H 1.145452 0.903426 0.361743 0.021 Uiso 1 1 calc R U . . .
H14D H 1.160814 0.773497 0.375599 0.021 Uiso 1 1 calc R U . . .
C8A C 0.5210(3) 0.7563(2) 0.0479(2) 0.0214(6) Uani 1 1 d . . . . .
H8A H 0.538125 0.724766 -0.007333 0.026 Uiso 1 1 calc R U . . .
C10A C 1.0381(3) 0.7378(2) 0.25960(19) 0.0173(6) Uani 1 1 d . . . . .
H10A H 1.143064 0.756119 0.227065 0.021 Uiso 1 1 calc R U . . .
H10B H 0.975965 0.740423 0.216262 0.021 Uiso 1 1 calc R U . . .
C12B C 0.5447(3) 0.5802(2) 0.72559(19) 0.0176(6) Uani 1 1 d . . . . .
H12A H 0.448570 0.551859 0.764447 0.021 Uiso 1 1 calc R U . . .
H12B H 0.613558 0.592936 0.763290 0.021 Uiso 1 1 calc R U . . .
C10B C 0.4544(3) 0.7655(2) 0.74708(19) 0.0180(6) Uani 1 1 d . . . . .
H10C H 0.514466 0.760455 0.791560 0.022 Uiso 1 1 calc R U . . .
H10D H 0.349002 0.746126 0.777737 0.022 Uiso 1 1 calc R U . . .
C13A C 0.8862(3) 1.0123(2) 0.3394(2) 0.0198(6) Uani 1 1 d . . . . .
H13A H 0.958895 1.033201 0.372413 0.024 Uiso 1 1 calc R U . . .
H13B H 0.859798 1.078174 0.306115 0.024 Uiso 1 1 calc R U . . .
C7A C 0.2005(3) 1.0003(3) -0.0655(2) 0.0240(7) Uani 1 1 d . . . . .
H7AA H 0.286843 1.019681 -0.115183 0.036 Uiso 1 1 calc R U . . .
H7AB H 0.130305 1.062374 -0.055555 0.036 Uiso 1 1 calc R U . . .
H7AC H 0.148786 0.937322 -0.078901 0.036 Uiso 1 1 calc R U . . .
C12A C 0.9549(3) 0.9257(2) 0.27664(19) 0.0176(6) Uani 1 1 d . . . . .
H12C H 0.886740 0.912989 0.238523 0.021 Uiso 1 1 calc R U . . .
H12D H 1.052217 0.952387 0.238084 0.021 Uiso 1 1 calc R U . . .
C13B C 0.6143(3) 0.4953(2) 0.6615(2) 0.0194(6) Uani 1 1 d . . . . .
H13C H 0.640428 0.428584 0.693941 0.023 Uiso 1 1 calc R U . . .
H13D H 0.541948 0.475403 0.627884 0.023 Uiso 1 1 calc R U . . .
C6A C 0.2546(3) 0.9723(2) 0.0159(2) 0.0223(6) Uani 1 1 d . . . . .
H6AA H 0.304797 1.036178 0.030773 0.027 Uiso 1 1 calc R U . . .
H6AB H 0.168106 0.951860 0.066318 0.027 Uiso 1 1 calc R U . . .
C8B C 1.0080(3) 0.7158(2) 0.9454(2) 0.0236(7) Uani 1 1 d . . . . .
H8B H 1.001430 0.740595 1.002151 0.028 Uiso 1 1 calc R U . . .
C11A C 1.0351(3) 0.6228(2) 0.3027(2) 0.0203(6) Uani 1 1 d . . . . .
H11A H 1.071363 0.571223 0.256208 0.024 Uiso 1 1 calc R U . . .
H11B H 1.105576 0.618490 0.341389 0.024 Uiso 1 1 calc R U . . .
C7B C 1.2861(3) 0.5222(3) 1.0851(2) 0.0265(7) Uani 1 1 d . . . . .
H7BA H 1.386870 0.524387 1.044407 0.040 Uiso 1 1 calc R U . . .
H7BB H 1.246033 0.448035 1.091100 0.040 Uiso 1 1 calc R U . . .
H7BC H 1.292432 0.543606 1.142962 0.040 Uiso 1 1 calc R U . . .
C6B C 1.1827(3) 0.6002(2) 1.04925(19) 0.0237(6) Uani 1 1 d . . . . .
H6BA H 1.079845 0.597823 1.089091 0.028 Uiso 1 1 calc R U . . .
H6BB H 1.220836 0.675738 1.043760 0.028 Uiso 1 1 calc R U . . .
C11B C 0.4583(3) 0.8822(2) 0.7073(2) 0.0226(7) Uani 1 1 d . . . . .
H11C H 0.391947 0.888375 0.666175 0.027 Uiso 1 1 calc R U . . .
H11D H 0.417500 0.931402 0.755039 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu02 2.9010(6) . ?
Cu1 O3A 1.951(2) . ?
Cu1 O1A 1.964(2) . ?
Cu1 O3B 1.9465(19) . ?
Cu1 O2A 2.4304(19) . ?
Cu1 N1A 2.058(2) . ?
Cu02 O3A 1.9457(19) . ?
Cu02 O3B 1.957(2) . ?
Cu02 O1B 1.952(2) . ?
Cu02 N1B 2.057(2) . ?
O3A C15A 1.416(3) . ?
O1A C1A 1.271(3) . ?
O3B C15B 1.418(3) . ?
O5A C5A 1.355(4) . ?
O5A C6A 1.439(3) . ?
O1B C1B 1.267(4) . ?
O2B H2B 0.8400 . ?
O2B C11B 1.424(4) . ?
O6A H6A 0.8400 . ?
O6A C11A 1.424(4) . ?
O4A C1A 1.252(4) . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8697 . ?
O5B C5B 1.361(3) . ?
O5B C6B 1.433(4) . ?
O2W H2WA 0.8704 . ?
O2W H2WB 0.8701 . ?
O2A H2A 0.8400 . ?
O2A C13A 1.419(4) . ?
O6B H6B 0.8400 . ?
O6B C13B 1.420(4) . ?
O4B C1B 1.251(4) . ?
N1B C14B 1.506(4) . ?
N1B C12B 1.494(3) . ?
N1B C10B 1.488(4) . ?
N1A C14A 1.510(4) . ?
N1A C10A 1.484(3) . ?
N1A C12A 1.487(4) . ?
C2B C3B 1.400(4) . ?
C2B C1B 1.498(4) . ?
C2B C9B 1.386(4) . ?
C2A C3A 1.392(4) . ?
C2A C9A 1.397(4) . ?
C2A C1A 1.496(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.385(4) . ?
C5A C4A 1.405(4) . ?
C5A C8A 1.399(4) . ?
C5B C4B 1.394(4) . ?
C5B C8B 1.397(4) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.380(4) . ?
C4A H4A 0.9500 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.528(4) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C14A 1.528(4) . ?
C4B H4B 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C8B 1.390(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C8A H8A 0.9500 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.519(4) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.517(4) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.519(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.519(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C6A 1.498(4) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8B H8B 0.9500 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C7B C6B 1.509(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?

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
O3A Cu1 Cu02 41.82(6) . . ?
O3A Cu1 O1A 177.89(8) . . ?
O3A Cu1 O2A 96.84(8) . . ?
O3A Cu1 N1A 84.20(9) . . ?
O1A Cu1 Cu02 136.74(6) . . ?
O1A Cu1 O2A 84.75(8) . . ?
O1A Cu1 N1A 97.55(9) . . ?
O3B Cu1 Cu02 42.12(6) . . ?
O3B Cu1 O3A 83.94(8) . . ?
O3B Cu1 O1A 94.63(8) . . ?
O3B Cu1 O2A 91.94(7) . . ?
O3B Cu1 N1A 162.20(9) . . ?
O2A Cu1 Cu02 95.57(5) . . ?
N1A Cu1 Cu02 124.67(7) . . ?
N1A Cu1 O2A 76.37(8) . . ?
O3A Cu02 Cu1 41.95(6) . . ?
O3A Cu02 O3B 83.81(8) . . ?
O3A Cu02 O1B 93.55(8) . . ?
O3A Cu02 N1B 160.62(9) . . ?
O3B Cu02 Cu1 41.86(6) . . ?
O3B Cu02 N1B 84.58(9) . . ?
O1B Cu02 Cu1 135.46(6) . . ?
O1B Cu02 O3B 176.87(8) . . ?
O1B Cu02 N1B 98.42(9) . . ?
N1B Cu02 Cu1 124.83(7) . . ?
Cu02 O3A Cu1 96.23(8) . . ?
C15A O3A Cu1 108.82(17) . . ?
C15A O3A Cu02 127.34(17) . . ?
C1A O1A Cu1 132.30(19) . . ?
Cu1 O3B Cu02 96.02(8) . . ?
C15B O3B Cu1 126.92(17) . . ?
C15B O3B Cu02 108.25(17) . . ?
C5A O5A C6A 117.6(2) . . ?
C1B O1B Cu02 137.08(19) . . ?
C11B O2B H2B 109.5 . . ?
C11A O6A H6A 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
C5B O5B C6B 118.1(2) . . ?
H2WA O2W H2WB 104.5 . . ?
Cu1 O2A H2A 128.2 . . ?
C13A O2A Cu1 108.85(15) . . ?
C13A O2A H2A 109.5 . . ?
C13B O6B H6B 109.5 . . ?
C14B N1B Cu02 106.90(17) . . ?
C12B N1B Cu02 108.74(16) . . ?
C12B N1B C14B 111.7(2) . . ?
C10B N1B Cu02 109.72(17) . . ?
C10B N1B C14B 111.2(2) . . ?
C10B N1B C12B 108.6(2) . . ?
C14A N1A Cu1 107.39(17) . . ?
C10A N1A Cu1 109.15(17) . . ?
C10A N1A C14A 111.3(2) . . ?
C10A N1A C12A 109.3(2) . . ?
C12A N1A Cu1 108.33(16) . . ?
C12A N1A C14A 111.3(2) . . ?
C3B C2B C1B 120.2(3) . . ?
C9B C2B C3B 118.4(3) . . ?
C9B C2B C1B 121.3(2) . . ?
C3A C2A C9A 118.4(3) . . ?
C3A C2A C1A 120.9(3) . . ?
C9A C2A C1A 120.6(2) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A C2A 121.8(3) . . ?
C4A C3A H3A 119.1 . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B C2B 120.9(3) . . ?
C4B C3B H3B 119.5 . . ?
O5A C5A C4A 124.6(2) . . ?
O5A C5A C8A 116.0(3) . . ?
C8A C5A C4A 119.4(3) . . ?
O5B C5B C4B 114.9(2) . . ?
O5B C5B C8B 125.4(3) . . ?
C4B C5B C8B 119.7(3) . . ?
C2A C9A H9A 119.5 . . ?
C8A C9A C2A 120.9(3) . . ?
C8A C9A H9A 119.5 . . ?
O1A C1A C2A 116.3(2) . . ?
O4A C1A O1A 125.3(3) . . ?
O4A C1A C2A 118.5(2) . . ?
C3A C4A C5A 119.1(3) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
N1B C14B H14A 109.5 . . ?
N1B C14B H14B 109.5 . . ?
N1B C14B C15B 110.8(2) . . ?
H14A C14B H14B 108.1 . . ?
C15B C14B H14A 109.5 . . ?
C15B C14B H14B 109.5 . . ?
O3B C15B C14B 107.3(2) . . ?
O3B C15B H15A 110.3 . . ?
O3B C15B H15B 110.3 . . ?
C14B C15B H15A 110.3 . . ?
C14B C15B H15B 110.3 . . ?
H15A C15B H15B 108.5 . . ?
O3A C15A H15C 110.2 . . ?
O3A C15A H15D 110.2 . . ?
O3A C15A C14A 107.7(2) . . ?
H15C C15A H15D 108.5 . . ?
C14A C15A H15C 110.2 . . ?
C14A C15A H15D 110.2 . . ?
C3B C4B C5B 120.0(2) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
O1B C1B C2B 115.0(2) . . ?
O4B C1B O1B 125.7(3) . . ?
O4B C1B C2B 119.2(3) . . ?
C2B C9B H9B 119.3 . . ?
C2B C9B C8B 121.5(3) . . ?
C8B C9B H9B 119.3 . . ?
N1A C14A C15A 110.6(2) . . ?
N1A C14A H14C 109.5 . . ?
N1A C14A H14D 109.5 . . ?
C15A C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
C5A C8A H8A 119.8 . . ?
C9A C8A C5A 120.4(3) . . ?
C9A C8A H8A 119.8 . . ?
N1A C10A H10A 109.0 . . ?
N1A C10A H10B 109.0 . . ?
N1A C10A C11A 112.7(2) . . ?
H10A C10A H10B 107.8 . . ?
C11A C10A H10A 109.0 . . ?
C11A C10A H10B 109.0 . . ?
N1B C12B H12A 109.1 . . ?
N1B C12B H12B 109.1 . . ?
N1B C12B C13B 112.3(2) . . ?
H12A C12B H12B 107.9 . . ?
C13B C12B H12A 109.1 . . ?
C13B C12B H12B 109.1 . . ?
N1B C10B H10C 109.1 . . ?
N1B C10B H10D 109.1 . . ?
N1B C10B C11B 112.5(2) . . ?
H10C C10B H10D 107.8 . . ?
C11B C10B H10C 109.1 . . ?
C11B C10B H10D 109.1 . . ?
O2A C13A H13A 110.2 . . ?
O2A C13A H13B 110.2 . . ?
O2A C13A C12A 107.4(2) . . ?
H13A C13A H13B 108.5 . . ?
C12A C13A H13A 110.2 . . ?
C12A C13A H13B 110.2 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
N1A C12A C13A 112.1(2) . . ?
N1A C12A H12C 109.2 . . ?
N1A C12A H12D 109.2 . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
O6B C13B C12B 107.7(2) . . ?
O6B C13B H13C 110.2 . . ?
O6B C13B H13D 110.2 . . ?
C12B C13B H13C 110.2 . . ?
C12B C13B H13D 110.2 . . ?
H13C C13B H13D 108.5 . . ?
O5A C6A C7A 108.6(2) . . ?
O5A C6A H6AA 110.0 . . ?
O5A C6A H6AB 110.0 . . ?
C7A C6A H6AA 110.0 . . ?
C7A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
C5B C8B H8B 120.3 . . ?
C9B C8B C5B 119.4(3) . . ?
C9B C8B H8B 120.3 . . ?
O6A C11A C10A 113.3(2) . . ?
O6A C11A H11A 108.9 . . ?
O6A C11A H11B 108.9 . . ?
C10A C11A H11A 108.9 . . ?
C10A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
O5B C6B C7B 106.6(2) . . ?
O5B C6B H6BA 110.4 . . ?
O5B C6B H6BB 110.4 . . ?
C7B C6B H6BA 110.4 . . ?
C7B C6B H6BB 110.4 . . ?
H6BA C6B H6BB 108.6 . . ?
O2B C11B C10B 113.1(2) . . ?
O2B C11B H11C 109.0 . . ?
O2B C11B H11D 109.0 . . ?
C10B C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?

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
Cu1 O3A C15A C14A -50.1(2) . . . . ?
Cu1 O1A C1A O4A 8.7(4) . . . . ?
Cu1 O1A C1A C2A -169.56(18) . . . . ?
Cu1 O3B C15B C14B 163.05(18) . . . . ?
Cu1 O2A C13A C12A 24.0(3) . . . . ?
Cu1 N1A C14A C15A -16.3(2) . . . . ?
Cu1 N1A C10A C11A -49.1(3) . . . . ?
Cu1 N1A C12A C13A 57.3(3) . . . . ?
Cu02 O3A C15A C14A -163.90(17) . . . . ?
Cu02 O3B C15B C14B 50.4(2) . . . . ?
Cu02 O1B C1B O4B -12.6(5) . . . . ?
Cu02 O1B C1B C2B 166.9(2) . . . . ?
Cu02 N1B C14B C15B 18.0(2) . . . . ?
Cu02 N1B C12B C13B -57.9(3) . . . . ?
Cu02 N1B C10B C11B 46.6(3) . . . . ?
O3A C15A C14A N1A 43.2(3) . . . . ?
O5A C5A C4A C3A 180.0(3) . . . . ?
O5A C5A C8A C9A -179.6(3) . . . . ?
O5B C5B C4B C3B -179.9(2) . . . . ?
O5B C5B C8B C9B 179.6(3) . . . . ?
O2A C13A C12A N1A -53.6(3) . . . . ?
N1B C14B C15B O3B -45.0(3) . . . . ?
N1B C12B C13B O6B 55.0(3) . . . . ?
N1B C10B C11B O2B -58.3(3) . . . . ?
N1A C10A C11A O6A 56.8(3) . . . . ?
C2B C3B C4B C5B 0.1(4) . . . . ?
C2B C9B C8B C5B 0.5(5) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C2A C9A C8A C5A -0.7(5) . . . . ?
C3A C2A C9A C8A 0.4(4) . . . . ?
C3A C2A C1A O1A -16.7(4) . . . . ?
C3A C2A C1A O4A 164.9(3) . . . . ?
C3B C2B C1B O1B 10.2(4) . . . . ?
C3B C2B C1B O4B -170.2(3) . . . . ?
C3B C2B C9B C8B -0.6(4) . . . . ?
C5A O5A C6A C7A 178.5(2) . . . . ?
C5B O5B C6B C7B -178.6(2) . . . . ?
C9A C2A C3A C4A 0.0(4) . . . . ?
C9A C2A C1A O1A 160.5(3) . . . . ?
C9A C2A C1A O4A -17.8(4) . . . . ?
C1A C2A C3A C4A 177.3(3) . . . . ?
C1A C2A C9A C8A -176.9(3) . . . . ?
C4A C5A C8A C9A 0.6(4) . . . . ?
C14B N1B C12B C13B 59.9(3) . . . . ?
C14B N1B C10B C11B -71.4(3) . . . . ?
C4B C5B C8B C9B 0.0(5) . . . . ?
C1B C2B C3B C4B -176.6(3) . . . . ?
C1B C2B C9B C8B 176.2(3) . . . . ?
C9B C2B C3B C4B 0.3(4) . . . . ?
C9B C2B C1B O1B -166.6(3) . . . . ?
C9B C2B C1B O4B 12.9(4) . . . . ?
C14A N1A C10A C11A 69.3(3) . . . . ?
C14A N1A C12A C13A -60.5(3) . . . . ?
C8A C5A C4A C3A -0.2(4) . . . . ?
C10A N1A C14A C15A -135.6(2) . . . . ?
C10A N1A C12A C13A 176.2(2) . . . . ?
C12B N1B C14B C15B -100.8(3) . . . . ?
C12B N1B C10B C11B 165.3(2) . . . . ?
C10B N1B C14B C15B 137.7(2) . . . . ?
C10B N1B C12B C13B -177.2(2) . . . . ?
C12A N1A C14A C15A 102.2(3) . . . . ?
C12A N1A C10A C11A -167.4(2) . . . . ?
C6A O5A C5A C4A -2.5(4) . . . . ?
C6A O5A C5A C8A 177.7(2) . . . . ?
C8B C5B C4B C3B -0.3(4) . . . . ?
C6B O5B C5B C4B 177.3(2) . . . . ?
C6B O5B C5B C8B -2.3(4) . . . . ?

_olex2_submission_original_sample_id D-TEA
_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 2.138
_oxdiff_exptl_absorpt_empirical_full_min 0.343
