# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_exp_2401
_database_code_depnum_ccdc_archive 'CCDC 1999476'
loop_
_audit_author_name
_audit_author_address
'Ivica Dilovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5945)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H16 Cu N4 O4, 2(H2 O)'
_chemical_formula_sum            'C11 H20 Cu N4 O6'
_chemical_formula_weight         367.85
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7066(6)
_cell_length_b                   8.1806(4)
_cell_length_c                   10.3710(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.199(7)
_cell_angle_gamma                90
_cell_volume                     751.15(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9670
_cell_measurement_theta_min      4.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             382
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -1 -11 0.1095
-13 1 11 0.1095
-1 11 -2 0.1388
1 -11 2 0.1388
-1 -1 14 0.0470
1 1 -14 0.0470
0 -10 -7 0.1393
0 10 7 0.1130

_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.094
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
12.9802 -1.0249 -10.9581 -0.4125 0.2085 0.9218
-12.9802 1.0249 10.9581 0.4125 -0.2085 -0.9218
-0.9944 11.0049 -1.9925 0.7911 -0.4358 0.3643
0.9944 -11.0049 1.9925 -0.7911 0.4358 -0.3643
-1.0248 -0.9816 13.9988 0.3540 0.8016 -0.5264
1.0248 0.9816 -13.9988 -0.3540 -0.8016 0.5264
0.0156 -10.0152 -7.0121 -0.9916 -0.1949 -0.0905
-0.0156 10.0152 7.0121 0.9916 0.1949 0.0905

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6231
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         4.208
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  62.00   1.00   15.00    --   25.57   0.00 -90.00   64
  2  ω     40.00 102.00   1.00   15.00    --   25.57 179.00 -30.00   62
  3  ω      5.00  63.00   1.00   15.00    --   25.57  57.00   0.00   58
  4  ω     14.00  94.00   1.00   15.00    --   25.57  57.00  60.00   80
  5  ω     53.00  99.00   1.00   15.00    --   25.57 179.00-120.00   46
  6  ω    -97.00  -7.00   1.00   15.00    --  -28.54 -57.00 120.00   90
  7  ω     -5.00  40.00   1.00   15.00    --  -28.54  57.00 -90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002980000
_diffrn_orient_matrix_UB_12      0.0774844000
_diffrn_orient_matrix_UB_13      0.0307455000
_diffrn_orient_matrix_UB_21      0.0653001000
_diffrn_orient_matrix_UB_22      -0.0227586000
_diffrn_orient_matrix_UB_23      0.0604493000
_diffrn_orient_matrix_UB_31      0.0464956000
_diffrn_orient_matrix_UB_32      0.0315096000
_diffrn_orient_matrix_UB_33      -0.0319882000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2947
_reflns_number_total             3261
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.027
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1B-O12_$1
 2.38 with sigma of 0.04
3. Others
 Fixed Sof: H15A(0.68113) H15B(0.68113) H15C(0.31887) H15D(0.31887)
 H13A(0.68113) H13B(0.68113) H13C(0.31887) H13D(0.31887) C14(0.68113)
 H14A(0.68113) H14B(0.68113) C14A(0.31887) H14C(0.31887) H14D(0.31887)
4.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 N11(H11), C22(H22), C12(H12)
4.c Secondary CH2 refined with riding coordinates:
 N21(H21A,H21B), C23(H23A,H23B), C15(H15A,H15B), C15(H15C,H15D), C13(H13A,
 H13B), C13(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D)
4.d Aromatic/amide H refined with riding coordinates:
 C26(H26), N23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79386(5) 0.85420(6) 0.12231(5) 0.03660(15) Uani 1 1 d . . . . .
N11 N 0.6602(3) 0.8619(7) -0.0849(3) 0.0382(7) Uani 1 1 d . . . . .
H11 H 0.668729 0.971044 -0.120003 0.046 Uiso 1 1 calc R U . . .
C22 C 1.1114(4) 0.8696(7) 0.2073(4) 0.0352(8) Uani 1 1 d . . . . .
H22 H 1.194181 0.888136 0.178078 0.042 Uiso 1 1 calc R U . . .
N21 N 0.9744(4) 0.9507(4) 0.1042(4) 0.0385(8) Uani 1 1 d . . . . .
H21A H 0.967853 0.935682 0.016863 0.046 Uiso 1 1 calc R U . . .
H21B H 0.978734 1.057624 0.121186 0.046 Uiso 1 1 calc R U . . .
O11 O 0.6161(4) 0.7589(4) 0.1357(4) 0.0515(8) Uani 1 1 d . . . . .
C12 C 0.4996(4) 0.8366(7) -0.1072(4) 0.0397(9) Uani 1 1 d . . . . .
H12 H 0.446724 0.941832 -0.127912 0.048 Uiso 1 1 calc R U . . .
N22 N 0.8879(4) 0.8941(4) 0.3285(4) 0.0407(10) Uani 1 1 d . . . . .
C26 C 0.8171(5) 0.9016(5) 0.4141(5) 0.0454(11) Uani 1 1 d . . . . .
H26 H 0.714923 0.880006 0.386905 0.054 Uiso 1 1 calc R U . . .
O12 O 0.3724(4) 0.7146(5) 0.0226(5) 0.0658(11) Uani 1 1 d . . . . .
N23 N 0.9106(5) 0.9434(6) 0.5419(4) 0.0516(10) Uani 1 1 d . . . . .
H23 H 0.887440 0.955128 0.612952 0.062 Uiso 1 1 calc R U . . .
C24 C 1.0382(5) 0.9347(6) 0.4116(5) 0.0423(10) Uani 1 1 d . . . . .
C11 C 0.4939(5) 0.7644(6) 0.0249(5) 0.0443(11) Uani 1 1 d . . . . .
C23 C 1.1561(5) 0.9430(6) 0.3544(5) 0.0487(11) Uani 1 1 d . . . . .
H23A H 1.245669 0.886962 0.419521 0.058 Uiso 1 1 calc R U . . .
H23B H 1.182929 1.056775 0.351437 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0507(5) 0.9654(7) 0.5442(5) 0.0527(12) Uani 1 1 d . . . . .
H25 H 1.137806 0.995604 0.621682 0.063 Uiso 1 1 calc R U . . .
O21 O 0.9491(3) 0.6351(4) 0.1484(4) 0.0460(7) Uani 1 1 d . . . . .
O22 O 1.1943(4) 0.5950(4) 0.2651(4) 0.0553(9) Uani 1 1 d . . . . .
C21 C 1.0841(5) 0.6848(5) 0.2071(5) 0.0392(10) Uani 1 1 d . . . . .
C15 C 0.6910(6) 0.7393(7) -0.1755(6) 0.0563(13) Uani 1 1 d . . . . .
H15A H 0.762624 0.782040 -0.210321 0.068 Uiso 0.6811 1 calc R U P A 1
H15B H 0.731903 0.639789 -0.122876 0.068 Uiso 0.6811 1 calc R U P A 1
H15C H 0.705561 0.793230 -0.252323 0.068 Uiso 0.3189 1 calc R U P B 2
H15D H 0.781565 0.677725 -0.120446 0.068 Uiso 0.3189 1 calc R U P B 2
C13 C 0.4295(6) 0.7243(9) -0.2352(6) 0.0673(16) Uani 1 1 d . . . . .
H13A H 0.405799 0.618520 -0.207160 0.081 Uiso 0.6811 1 calc R U P C 1
H13B H 0.337588 0.771801 -0.304807 0.081 Uiso 0.6811 1 calc R U P C 1
H13C H 0.353959 0.653207 -0.226210 0.081 Uiso 0.3189 1 calc R U P D 2
H13D H 0.383785 0.786656 -0.322026 0.081 Uiso 0.3189 1 calc R U P D 2
C14 C 0.5443(12) 0.7076(16) -0.2932(11) 0.070(3) Uani 0.6811 1 d . . P E 1
H14A H 0.541980 0.598312 -0.330413 0.084 Uiso 0.6811 1 calc R U P E 1
H14B H 0.525884 0.785756 -0.368847 0.084 Uiso 0.6811 1 calc R U P E 1
O2 O 0.0769(4) 0.8014(4) -0.1249(5) 0.0533(9) Uani 1 1 d G . . . .
H2A H 0.169045 0.786753 -0.069640 0.080 Uiso 1 1 d G U . . .
H2B H 0.059466 0.903193 -0.138611 0.080 Uiso 1 1 d G U . . .
O1 O 1.5113(6) 0.6668(9) 0.3605(6) 0.106(2) Uani 1 1 d G . . . .
H1A H 1.427097 0.630049 0.354860 0.159 Uiso 1 1 d G U . . .
H1B H 1.489213 0.720800 0.284555 0.159 Uiso 1 1 d DG U . . .
C14A C 0.560(2) 0.630(2) -0.231(2) 0.052(4) Uani 0.3189 1 d . . P E 2
H14C H 0.576338 0.535306 -0.170969 0.062 Uiso 0.3189 1 calc R U P E 2
H14D H 0.543194 0.593701 -0.325615 0.062 Uiso 0.3189 1 calc R U P E 2


_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 N11 2.005(3) . ?
Cu1 N21 2.000(3) . ?
Cu1 O11 1.949(3) . ?
Cu1 N22 1.978(4) . ?
Cu1 O21 2.285(3) . ?
N11 H11 0.9800 . ?
N11 C12 1.494(5) . ?
N11 C15 1.486(7) . ?
C22 H22 0.9800 . ?
C22 N21 1.479(5) . ?
C22 C23 1.527(6) . ?
C22 C21 1.535(7) . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
O11 C11 1.270(6) . ?
C12 H12 0.9800 . ?
C12 C11 1.514(6) . ?
C12 C13 1.526(7) . ?
N22 C26 1.329(5) . ?
N22 C24 1.396(5) . ?
C26 H26 0.9300 . ?
C26 N23 1.308(6) . ?
O12 C11 1.238(6) . ?
N23 H23 0.8600 . ?
N23 C25 1.361(6) . ?
C24 C23 1.491(6) . ?
C24 C25 1.354(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25 0.9300 . ?
O21 C21 1.265(5) . ?
O22 C21 1.232(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C14 1.470(10) . ?
C15 C14A 1.464(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C14 1.474(12) . ?
C13 C14A 1.468(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8498 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?

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
N11 Cu1 O21 104.90(16) . . ?
N21 Cu1 N11 95.37(14) . . ?
N21 Cu1 O21 76.13(12) . . ?
O11 Cu1 N11 83.47(14) . . ?
O11 Cu1 N21 178.76(15) . . ?
O11 Cu1 N22 91.09(14) . . ?
O11 Cu1 O21 103.73(13) . . ?
N22 Cu1 N11 164.31(15) . . ?
N22 Cu1 N21 90.14(14) . . ?
N22 Cu1 O21 90.67(13) . . ?
Cu1 N11 H11 108.1 . . ?
C12 N11 Cu1 109.7(2) . . ?
C12 N11 H11 108.1 . . ?
C15 N11 Cu1 116.5(3) . . ?
C15 N11 H11 108.1 . . ?
C15 N11 C12 106.1(4) . . ?
N21 C22 H22 108.4 . . ?
N21 C22 C23 110.4(4) . . ?
N21 C22 C21 109.7(3) . . ?
C23 C22 H22 108.4 . . ?
C23 C22 C21 111.6(4) . . ?
C21 C22 H22 108.4 . . ?
Cu1 N21 H21A 110.0 . . ?
Cu1 N21 H21B 110.0 . . ?
C22 N21 Cu1 108.5(2) . . ?
C22 N21 H21A 110.0 . . ?
C22 N21 H21B 110.0 . . ?
H21A N21 H21B 108.4 . . ?
C11 O11 Cu1 116.6(3) . . ?
N11 C12 H12 109.4 . . ?
N11 C12 C11 109.7(3) . . ?
N11 C12 C13 106.4(4) . . ?
C11 C12 H12 109.4 . . ?
C11 C12 C13 112.6(5) . . ?
C13 C12 H12 109.4 . . ?
C26 N22 Cu1 126.4(3) . . ?
C26 N22 C24 105.8(4) . . ?
C24 N22 Cu1 127.5(3) . . ?
N22 C26 H26 124.6 . . ?
N23 C26 N22 110.8(4) . . ?
N23 C26 H26 124.6 . . ?
C26 N23 H23 125.5 . . ?
C26 N23 C25 109.0(4) . . ?
C25 N23 H23 125.5 . . ?
N22 C24 C23 122.9(4) . . ?
C25 C24 N22 107.9(4) . . ?
C25 C24 C23 129.2(4) . . ?
O11 C11 C12 117.7(4) . . ?
O12 C11 O11 122.4(5) . . ?
O12 C11 C12 119.9(4) . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 C22 115.4(4) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
N23 C25 H25 126.7 . . ?
C24 C25 N23 106.5(4) . . ?
C24 C25 H25 126.7 . . ?
C21 O21 Cu1 107.9(3) . . ?
O21 C21 C22 117.5(4) . . ?
O22 C21 C22 118.1(4) . . ?
O22 C21 O21 124.3(4) . . ?
N11 C15 H15A 110.6 . . ?
N11 C15 H15B 110.6 . . ?
N11 C15 H15C 110.3 . . ?
N11 C15 H15D 110.3 . . ?
H15A C15 H15B 108.8 . . ?
H15C C15 H15D 108.6 . . ?
C14 C15 N11 105.5(5) . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C14A C15 N11 107.1(7) . . ?
C14A C15 H15C 110.3 . . ?
C14A C15 H15D 110.3 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C12 C13 H13C 111.2 . . ?
C12 C13 H13D 111.2 . . ?
H13A C13 H13B 108.7 . . ?
H13C C13 H13D 109.1 . . ?
C14 C13 C12 105.6(5) . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C14A C13 C12 102.7(8) . . ?
C14A C13 H13C 111.2 . . ?
C14A C13 H13D 111.2 . . ?
C15 C14 C13 106.4(7) . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.6 . . ?
H2A O2 H2B 109.5 . . ?
H1A O1 H1B 104.5 . . ?
C15 C14A C13 107.0(11) . . ?
C15 C14A H14C 110.3 . . ?
C15 C14A H14D 110.3 . . ?
C13 C14A H14C 110.3 . . ?
C13 C14A H14D 110.3 . . ?
H14C C14A H14D 108.6 . . ?

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 N11 C12 C11 -16.8(5) . . . . ?
Cu1 N11 C12 C13 -138.9(4) . . . . ?
Cu1 N11 C15 C14 150.0(6) . . . . ?
Cu1 N11 C15 C14A 114.1(10) . . . . ?
Cu1 O11 C11 C12 2.8(6) . . . . ?
Cu1 O11 C11 O12 -176.6(4) . . . . ?
Cu1 N22 C26 N23 -174.7(3) . . . . ?
Cu1 N22 C24 C23 -4.3(6) . . . . ?
Cu1 N22 C24 C25 174.5(3) . . . . ?
Cu1 O21 C21 C22 -16.4(4) . . . . ?
Cu1 O21 C21 O22 162.8(4) . . . . ?
N11 C12 C11 O11 9.9(6) . . . . ?
N11 C12 C11 O12 -170.8(5) . . . . ?
N11 C12 C13 C14 -7.5(8) . . . . ?
N11 C12 C13 C14A 27.8(10) . . . . ?
N11 C15 C14 C13 -32.8(10) . . . . ?
N11 C15 C14A C13 26.7(16) . . . . ?
N21 C22 C23 C24 57.8(5) . . . . ?
N21 C22 C21 O21 -14.9(5) . . . . ?
N21 C22 C21 O22 165.8(4) . . . . ?
C12 N11 C15 C14 27.6(8) . . . . ?
C12 N11 C15 C14A -8.3(11) . . . . ?
C12 C13 C14 C15 24.7(10) . . . . ?
C12 C13 C14A C15 -33.3(15) . . . . ?
N22 C26 N23 C25 0.0(6) . . . . ?
N22 C24 C23 C22 -12.6(7) . . . . ?
N22 C24 C25 N23 0.2(6) . . . . ?
C26 N22 C24 C23 -179.1(4) . . . . ?
C26 N22 C24 C25 -0.2(5) . . . . ?
C26 N23 C25 C24 -0.1(6) . . . . ?
C24 N22 C26 N23 0.2(5) . . . . ?
C11 C12 C13 C14 -127.8(7) . . . . ?
C11 C12 C13 C14A -92.4(9) . . . . ?
C23 C22 N21 Cu1 -80.4(4) . . . . ?
C23 C22 C21 O21 107.7(4) . . . . ?
C23 C22 C21 O22 -71.5(5) . . . . ?
C23 C24 C25 N23 178.9(5) . . . . ?
C25 C24 C23 C22 168.8(5) . . . . ?
C21 C22 N21 Cu1 43.0(3) . . . . ?
C21 C22 C23 C24 -64.5(5) . . . . ?
C15 N11 C12 C11 109.8(4) . . . . ?
C15 N11 C12 C13 -12.2(6) . . . . ?
C13 C12 C11 O11 128.1(5) . . . . ?
C13 C12 C11 O12 -52.5(6) . . . . ?

_olex2_date_sample_data_collection 2017-03-19
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.839
