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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1995013'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 N16 O2 Zn2'
_chemical_formula_sum            'C28 H40 N16 O2 Zn2'
_chemical_formula_weight         763.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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 21/c'
_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                   11.5185(17)
_cell_length_b                   10.0260(15)
_cell_length_c                   14.789(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.878(7)
_cell_angle_gamma                90
_cell_volume                     1701.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.698
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4076
_reflns_number_total             5157
_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       ?
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0070(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.041
_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)+(0.0359P)²+0.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C14(H14A,H14B), C11(H11A,H11B),
 C13(H13A,H13B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C7(H7), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.54853(2) 0.44172(2) 0.59821(2) 0.04014(8) Uani 1 1 d . . . . .
O1 O 0.40192(9) 0.51285(14) 0.53698(7) 0.0472(3) Uani 1 1 d . . . . .
N7 N 0.72694(12) 0.64998(15) 0.62971(9) 0.0431(3) Uani 1 1 d . . . . .
N1 N 0.46454(12) 0.41844(14) 0.72069(9) 0.0414(3) Uani 1 1 d . . . . .
N2 N 0.69238(11) 0.50507(14) 0.84565(8) 0.0391(3) Uani 1 1 d . . . . .
H2 H 0.681478 0.532236 0.781834 0.047 Uiso 1 1 calc R . . . .
N4 N 0.66526(15) 0.18134(17) 0.59361(10) 0.0523(4) Uani 1 1 d . . . . .
N6 N 0.66643(14) 0.56820(16) 0.66171(9) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.29986(12) 0.53795(16) 0.56945(11) 0.0367(3) Uani 1 1 d . . . . .
N3 N 0.58411(17) 0.24361(19) 0.59524(16) 0.0749(6) Uani 1 1 d . . . . .
C2 C 0.20737(14) 0.58723(17) 0.51082(12) 0.0419(3) Uani 1 1 d . . . . .
H2A H 0.218866 0.601496 0.450086 0.050 Uiso 1 1 calc R . . . .
C6 C 0.27811(13) 0.51432(16) 0.66084(11) 0.0380(3) Uani 1 1 d . . . . .
C7 C 0.35870(15) 0.45213(16) 0.72864(11) 0.0412(3) Uani 1 1 d . . . . .
H7 H 0.330247 0.434638 0.784431 0.049 Uiso 1 1 calc R . . . .
C3 C 0.09984(14) 0.61503(18) 0.54109(13) 0.0472(4) Uani 1 1 d . . . . .
H3 H 0.040607 0.648569 0.500771 0.057 Uiso 1 1 calc R . . . .
N8 N 0.78644(18) 0.7292(2) 0.60292(13) 0.0715(5) Uani 1 1 d . . . . .
C5 C 0.16680(15) 0.54310(18) 0.68919(13) 0.0481(4) Uani 1 1 d . . . . .
H5 H 0.152669 0.527316 0.749246 0.058 Uiso 1 1 calc R . . . .
C9 C 0.58029(15) 0.44448(19) 0.87061(11) 0.0483(4) Uani 1 1 d . . . . .
H9A H 0.525784 0.515686 0.880506 0.058 Uiso 1 1 calc R . . . .
H9B H 0.595197 0.396603 0.927402 0.058 Uiso 1 1 calc R . . . .
C10 C 0.72200(16) 0.62759(18) 0.90154(12) 0.0489(4) Uani 1 1 d . . . . .
H10A H 0.731943 0.603474 0.965244 0.059 Uiso 1 1 calc R . . . .
H10B H 0.658327 0.690945 0.893378 0.059 Uiso 1 1 calc R . . . .
C8 C 0.52412(17) 0.34996(19) 0.80009(13) 0.0525(4) Uani 1 1 d . . . . .
H8A H 0.583563 0.291504 0.779456 0.063 Uiso 1 1 calc R . . . .
H8B H 0.468013 0.294844 0.828154 0.063 Uiso 1 1 calc R . . . .
C4 C 0.07922(15) 0.5935(2) 0.63088(15) 0.0527(4) Uani 1 1 d . . . . .
H4 H 0.006899 0.613060 0.651164 0.063 Uiso 1 1 calc R . . . .
N5 N 0.7444(2) 0.1101(2) 0.58865(16) 0.0860(7) Uani 1 1 d . . . . .
C14 C 0.79075(16) 0.40714(19) 0.85516(15) 0.0532(4) Uani 1 1 d . . . . .
H14A H 0.771691 0.330541 0.816663 0.064 Uiso 1 1 calc R . . . .
H14B H 0.801447 0.376295 0.917483 0.064 Uiso 1 1 calc R . . . .
C11 C 0.83222(17) 0.6917(2) 0.87434(14) 0.0578(5) Uani 1 1 d . . . . .
H11A H 0.850830 0.768575 0.912655 0.069 Uiso 1 1 calc R . . . .
H11B H 0.820106 0.722376 0.812054 0.069 Uiso 1 1 calc R . . . .
C13 C 0.90324(18) 0.4698(2) 0.82889(19) 0.0668(6) Uani 1 1 d . . . . .
H13A H 0.966209 0.405854 0.838957 0.080 Uiso 1 1 calc R . . . .
H13B H 0.895138 0.491700 0.764778 0.080 Uiso 1 1 calc R . . . .
C12 C 0.93338(18) 0.5943(3) 0.88303(18) 0.0696(6) Uani 1 1 d . . . . .
H12A H 1.001758 0.635796 0.861191 0.083 Uiso 1 1 calc R . . . .
H12B H 0.951386 0.571149 0.946353 0.083 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9799(11) . ?
Zn1 O1 2.1735(12) 3_666 ?
Zn1 N1 2.1377(14) . ?
Zn1 N6 2.0291(15) . ?
Zn1 N3 2.029(2) . ?
O1 C1 1.3312(17) . ?
N7 N6 1.199(2) . ?
N7 N8 1.142(2) . ?
N1 C7 1.280(2) . ?
N1 C8 1.478(2) . ?
N2 H2 0.9800 . ?
N2 C9 1.501(2) . ?
N2 C10 1.504(2) . ?
N2 C14 1.497(2) . ?
N4 N3 1.126(2) . ?
N4 N5 1.165(3) . ?
C1 C2 1.405(2) . ?
C1 C6 1.415(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.381(2) . ?
C6 C7 1.448(2) . ?
C6 C5 1.412(2) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.513(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.508(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.520(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.507(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 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
O1 Zn1 O1 77.54(5) . 3_666 ?
O1 Zn1 N1 89.83(5) . . ?
O1 Zn1 N6 119.85(6) . . ?
O1 Zn1 N3 120.57(8) . . ?
N1 Zn1 O1 167.28(5) . 3_666 ?
N6 Zn1 O1 94.41(5) . 3_666 ?
N6 Zn1 N1 90.54(6) . . ?
N6 Zn1 N3 119.56(8) . . ?
N3 Zn1 O1 96.65(7) . 3_666 ?
N3 Zn1 N1 91.05(7) . . ?
Zn1 O1 Zn1 102.46(5) . 3_666 ?
C1 O1 Zn1 130.40(10) . . ?
C1 O1 Zn1 126.96(10) . 3_666 ?
N8 N7 N6 177.07(19) . . ?
C7 N1 Zn1 123.52(12) . . ?
C7 N1 C8 115.55(15) . . ?
C8 N1 Zn1 120.72(12) . . ?
C9 N2 H2 107.9 . . ?
C9 N2 C10 110.81(13) . . ?
C10 N2 H2 107.9 . . ?
C14 N2 H2 107.9 . . ?
C14 N2 C9 111.81(14) . . ?
C14 N2 C10 110.47(14) . . ?
N3 N4 N5 175.2(2) . . ?
N7 N6 Zn1 129.29(12) . . ?
O1 C1 C2 119.37(14) . . ?
O1 C1 C6 123.12(14) . . ?
C2 C1 C6 117.50(14) . . ?
N4 N3 Zn1 135.45(16) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 C1 121.66(16) . . ?
C3 C2 H2A 119.2 . . ?
C1 C6 C7 125.31(14) . . ?
C5 C6 C1 119.22(15) . . ?
C5 C6 C7 115.29(15) . . ?
N1 C7 C6 127.55(15) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.72(16) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.88(17) . . ?
C4 C5 H5 119.1 . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
N2 C9 C8 114.22(14) . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
N2 C10 C11 111.00(15) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N1 C8 C9 113.52(15) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.99(16) . . ?
C5 C4 H4 120.5 . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
N2 C14 C13 111.09(15) . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.18(17) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 C14 111.68(19) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 C11 110.32(18) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1995014'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H19 Cu N5 O'
_chemical_formula_sum            'C14 H19 Cu N5 O'
_chemical_formula_weight         336.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.1959(3)
_cell_length_b                   11.1959(3)
_cell_length_c                   48.749(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6110.6(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            53942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4688
_reflns_number_total             7625
_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       ?
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.058
_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)+(0.0300P)²+1.7599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1031
_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:
 C8A(H8AA,H8AB), C6(H6A,H6B), C7(H7A,H7B), C9A(H9AA,H9AB), C14A(H14A,H14B),
 C5(H5A,H5B), C1(H1A,H1B), C10A(H10A,H10B), C11A(H11A,H11B), C12A(H12A,H12B),
 C13A(H13A,H13B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7A(H7AA), C10(H10), C13(H13), C5A(H5AA), C2A(H2AA), C3A(H3AA),
 C12(H12), C4A(H4AA), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.54458(6) -0.17315(6) 0.38256(2) 0.04005(18) Uani 1 1 d . . . . .
Cu2 Cu 0.54151(6) 0.32318(6) 0.36835(2) 0.04097(18) Uani 1 1 d . . . . .
O1 O 0.5821(4) -0.1225(3) 0.34645(8) 0.0465(11) Uani 1 1 d . . . . .
O2 O 0.5802(4) 0.3738(4) 0.40448(8) 0.0502(11) Uani 1 1 d . . . . .
N11 N 0.6598(4) 0.5453(4) 0.36585(10) 0.0445(11) Uani 1 1 d . . . . .
N2 N 0.4346(4) -0.2954(4) 0.37030(9) 0.0384(11) Uani 1 1 d . . . . .
N7 N 0.4326(4) 0.2008(4) 0.38091(10) 0.0408(11) Uani 1 1 d . . . . .
N1 N 0.5012(4) -0.2319(5) 0.42167(10) 0.0433(13) Uani 1 1 d . . . . .
N6 N 0.4938(4) 0.2650(4) 0.32942(10) 0.0411(13) Uani 1 1 d . . . . .
N8 N 0.6217(5) 0.4647(5) 0.35272(10) 0.0540(14) Uani 1 1 d . . . . .
N4 N 0.6629(4) 0.0477(4) 0.38398(9) 0.0415(10) Uani 1 1 d . . . . .
N10 N 0.6987(5) 0.6267(4) 0.37760(11) 0.0574(15) Uani 1 1 d . . . . .
N5 N 0.6989(4) 0.1289(4) 0.37131(11) 0.0534(14) Uani 1 1 d . . . . .
N3 N 0.6282(5) -0.0333(5) 0.39781(10) 0.0523(14) Uani 1 1 d . . . . .
C8 C 0.4105(5) -0.3203(6) 0.34543(11) 0.0427(14) Uani 1 1 d . . . . .
H8 H 0.355039 -0.380705 0.342429 0.051 Uiso 1 1 calc R . . . .
C7A C 0.4077(5) 0.1777(6) 0.40604(12) 0.0452(15) Uani 1 1 d . . . . .
H7AA H 0.353402 0.116476 0.409267 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5453(5) -0.1699(5) 0.32340(11) 0.0394(13) Uani 1 1 d . . . . .
C1A C 0.5403(5) 0.3307(6) 0.42755(11) 0.0407(14) Uani 1 1 d . . . . .
C9 C 0.4605(6) -0.2645(5) 0.32161(12) 0.0404(14) Uani 1 1 d . . . . .
C6A C 0.4557(6) 0.2373(5) 0.42963(12) 0.0417(15) Uani 1 1 d . . . . .
C8A C 0.3743(5) 0.1332(5) 0.35904(12) 0.0484(16) Uani 1 1 d . . . . .
H8AA H 0.295835 0.166266 0.355344 0.058 Uiso 1 1 calc R . . . .
H8AB H 0.364667 0.050508 0.364552 0.058 Uiso 1 1 calc R . . . .
C6 C 0.4541(6) -0.3544(5) 0.41743(11) 0.0492(16) Uani 1 1 d . . . . .
H6A H 0.408724 -0.378602 0.433447 0.059 Uiso 1 1 calc R . . . .
H6B H 0.520188 -0.409573 0.415259 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3758(5) -0.3601(5) 0.39263(11) 0.0501(17) Uani 1 1 d . . . . .
H7A H 0.362836 -0.442706 0.387380 0.060 Uiso 1 1 calc R . . . .
H7B H 0.298834 -0.324216 0.396591 0.060 Uiso 1 1 calc R . . . .
C10 C 0.4261(6) -0.3076(6) 0.29575(12) 0.0533(16) Uani 1 1 d . . . . .
H10 H 0.371499 -0.370076 0.294619 0.064 Uiso 1 1 calc R . . . .
C9A C 0.4509(6) 0.1405(5) 0.33369(12) 0.0482(15) Uani 1 1 d . . . . .
H9AA H 0.518842 0.087399 0.335586 0.058 Uiso 1 1 calc R . . . .
H9AB H 0.405008 0.115048 0.317861 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5899(6) -0.1241(6) 0.29869(12) 0.0523(17) Uani 1 1 d . . . . .
H13 H 0.644906 -0.061842 0.299297 0.063 Uiso 1 1 calc R . . . .
C5A C 0.4173(6) 0.1994(7) 0.45559(13) 0.0598(19) Uani 1 1 d . . . . .
H5AA H 0.361463 0.138131 0.456771 0.072 Uiso 1 1 calc R . . . .
C2A C 0.5820(6) 0.3808(6) 0.45242(13) 0.0532(17) Uani 1 1 d . . . . .
H2AA H 0.638576 0.441591 0.451831 0.064 Uiso 1 1 calc R . . . .
C3A C 0.5411(7) 0.3418(7) 0.47733(13) 0.062(2) Uani 1 1 d . . . . .
H3AA H 0.568755 0.377869 0.493306 0.075 Uiso 1 1 calc R . . . .
C14A C 0.3984(6) 0.3477(6) 0.32004(12) 0.0526(18) Uani 1 1 d . . . . .
H14A H 0.427401 0.429048 0.321587 0.063 Uiso 1 1 calc R . . . .
H14B H 0.330231 0.339723 0.332193 0.063 Uiso 1 1 calc R . . . .
C12 C 0.5554(7) -0.1676(7) 0.27371(13) 0.0596(19) Uani 1 1 d . . . . .
H12 H 0.588084 -0.135994 0.257746 0.072 Uiso 1 1 calc R . . . .
C4A C 0.4592(8) 0.2496(7) 0.47909(14) 0.068(2) Uani 1 1 d . . . . .
H4AA H 0.433149 0.222407 0.496090 0.082 Uiso 1 1 calc R . . . .
C5 C 0.6061(6) -0.2322(6) 0.44025(13) 0.0608(19) Uani 1 1 d . . . . .
H5A H 0.643768 -0.154258 0.439672 0.073 Uiso 1 1 calc R . . . .
H5B H 0.663561 -0.290289 0.433640 0.073 Uiso 1 1 calc R . . . .
C1 C 0.4110(6) -0.1475(6) 0.43245(14) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.340654 -0.150739 0.420846 0.076 Uiso 1 1 calc R . . . .
H1B H 0.442853 -0.067061 0.431454 0.076 Uiso 1 1 calc R . . . .
C11 C 0.4716(7) -0.2591(7) 0.27209(14) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.446622 -0.287243 0.255084 0.078 Uiso 1 1 calc R . . . .
C10A C 0.5955(6) 0.2689(6) 0.30980(13) 0.0599(19) Uani 1 1 d . . . . .
H10A H 0.654458 0.209931 0.315231 0.072 Uiso 1 1 calc R . . . .
H10B H 0.632965 0.346889 0.310757 0.072 Uiso 1 1 calc R . . . .
C11A C 0.5578(8) 0.2447(7) 0.28031(14) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.626537 0.251851 0.268314 0.090 Uiso 1 1 calc R . . . .
H11B H 0.527399 0.163803 0.278817 0.090 Uiso 1 1 calc R . . . .
C12A C 0.4621(8) 0.3322(7) 0.27137(13) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.494592 0.412535 0.271220 0.093 Uiso 1 1 calc R . . . .
H12B H 0.436021 0.313044 0.252907 0.093 Uiso 1 1 calc R . . . .
C13A C 0.3570(6) 0.3267(7) 0.29069(13) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.319006 0.249008 0.289333 0.084 Uiso 1 1 calc R . . . .
H13B H 0.298761 0.386923 0.285627 0.084 Uiso 1 1 calc R . . . .
C2 C 0.3742(7) -0.1733(8) 0.46184(15) 0.089(3) Uani 1 1 d . . . . .
H2A H 0.317338 -0.113547 0.467913 0.107 Uiso 1 1 calc R . . . .
H2B H 0.335742 -0.250800 0.462773 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5743(8) -0.2618(8) 0.46995(15) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.645631 -0.258562 0.481230 0.104 Uiso 1 1 calc R . . . .
H4B H 0.541893 -0.342003 0.471000 0.104 Uiso 1 1 calc R . . . .
C3 C 0.4824(10) -0.1721(9) 0.48054(15) 0.107(4) Uani 1 1 d . . . . .
H3A H 0.458665 -0.193087 0.499064 0.128 Uiso 1 1 calc R . . . .
H3B H 0.517005 -0.092680 0.480930 0.128 Uiso 1 1 calc R . . . .


_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 1.897(4) . ?
Cu1 N2 1.936(4) . ?
Cu1 N1 2.074(5) . ?
Cu1 N3 1.970(5) . ?
Cu2 O2 1.900(4) . ?
Cu2 N7 1.934(4) . ?
Cu2 N6 2.076(5) . ?
Cu2 N8 1.974(5) . ?
O1 C14 1.309(6) . ?
O2 C1A 1.302(6) . ?
N11 N8 1.186(7) . ?
N11 N10 1.161(7) . ?
N2 C8 1.273(6) . ?
N2 C7 1.465(6) . ?
N7 C7A 1.283(7) . ?
N7 C8A 1.461(7) . ?
N1 C6 1.485(7) . ?
N1 C5 1.483(7) . ?
N1 C1 1.480(7) . ?
N6 C9A 1.489(7) . ?
N6 C14A 1.485(7) . ?
N6 C10A 1.488(7) . ?
N4 N5 1.170(6) . ?
N4 N3 1.194(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.432(7) . ?
C7A H7AA 0.9300 . ?
C7A C6A 1.434(8) . ?
C14 C9 1.425(8) . ?
C14 C13 1.402(7) . ?
C1A C6A 1.415(8) . ?
C1A C2A 1.415(8) . ?
C9 C10 1.404(8) . ?
C6A C5A 1.402(8) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.507(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.494(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.373(8) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.367(8) . ?
C5A H5AA 0.9300 . ?
C5A C4A 1.359(9) . ?
C2A H2AA 0.9300 . ?
C2A C3A 1.370(8) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.383(10) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C13A 1.522(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(10) . ?
C4A H4AA 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.527(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.518(9) . ?
C11 H11 0.9300 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.523(8) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.516(11) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.509(9) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.529(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 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
O1 Cu1 N2 93.77(18) . . ?
O1 Cu1 N1 178.65(18) . . ?
O1 Cu1 N3 90.41(19) . . ?
N2 Cu1 N1 84.90(19) . . ?
N2 Cu1 N3 168.8(2) . . ?
N3 Cu1 N1 90.9(2) . . ?
O2 Cu2 N7 93.52(19) . . ?
O2 Cu2 N6 177.95(18) . . ?
O2 Cu2 N8 90.9(2) . . ?
N7 Cu2 N6 84.5(2) . . ?
N7 Cu2 N8 167.9(2) . . ?
N8 Cu2 N6 90.9(2) . . ?
C14 O1 Cu1 127.3(4) . . ?
C1A O2 Cu2 127.7(4) . . ?
N10 N11 N8 176.9(6) . . ?
C8 N2 Cu1 125.7(4) . . ?
C8 N2 C7 120.3(5) . . ?
C7 N2 Cu1 114.0(4) . . ?
C7A N7 Cu2 125.6(4) . . ?
C7A N7 C8A 119.7(5) . . ?
C8A N7 Cu2 114.7(4) . . ?
C6 N1 Cu1 104.4(3) . . ?
C5 N1 Cu1 112.2(4) . . ?
C5 N1 C6 111.4(5) . . ?
C1 N1 Cu1 106.5(4) . . ?
C1 N1 C6 113.3(5) . . ?
C1 N1 C5 109.0(5) . . ?
C9A N6 Cu2 104.4(3) . . ?
C14A N6 Cu2 105.7(4) . . ?
C14A N6 C9A 113.2(5) . . ?
C14A N6 C10A 109.6(5) . . ?
C10A N6 Cu2 112.4(4) . . ?
C10A N6 C9A 111.3(5) . . ?
N11 N8 Cu2 124.5(4) . . ?
N5 N4 N3 177.4(6) . . ?
N4 N3 Cu1 123.0(4) . . ?
N2 C8 H8 116.8 . . ?
N2 C8 C9 126.4(6) . . ?
C9 C8 H8 116.8 . . ?
N7 C7A H7AA 116.9 . . ?
N7 C7A C6A 126.2(6) . . ?
C6A C7A H7AA 116.9 . . ?
O1 C14 C9 124.3(5) . . ?
O1 C14 C13 118.5(6) . . ?
C13 C14 C9 117.2(5) . . ?
O2 C1A C6A 124.4(6) . . ?
O2 C1A C2A 118.7(6) . . ?
C6A C1A C2A 116.9(5) . . ?
C14 C9 C8 122.3(5) . . ?
C10 C9 C8 118.1(6) . . ?
C10 C9 C14 119.6(6) . . ?
C1A C6A C7A 122.5(5) . . ?
C5A C6A C7A 117.9(6) . . ?
C5A C6A C1A 119.6(6) . . ?
N7 C8A H8AA 110.0 . . ?
N7 C8A H8AB 110.0 . . ?
N7 C8A C9A 108.4(5) . . ?
H8AA C8A H8AB 108.4 . . ?
C9A C8A H8AA 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
N1 C6 C7 111.2(5) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
N2 C7 C6 108.4(5) . . ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
N6 C9A C8A 110.4(5) . . ?
N6 C9A H9AA 109.6 . . ?
N6 C9A H9AB 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.3(6) . . ?
C12 C13 H13 118.9 . . ?
C6A C5A H5AA 119.0 . . ?
C4A C5A C6A 122.0(7) . . ?
C4A C5A H5AA 119.0 . . ?
C1A C2A H2AA 119.2 . . ?
C3A C2A C1A 121.5(7) . . ?
C3A C2A H2AA 119.2 . . ?
C2A C3A H3AA 119.5 . . ?
C2A C3A C4A 120.9(6) . . ?
C4A C3A H3AA 119.5 . . ?
N6 C14A H14A 108.7 . . ?
N6 C14A H14B 108.7 . . ?
N6 C14A C13A 114.3(5) . . ?
H14A C14A H14B 107.6 . . ?
C13A C14A H14A 108.7 . . ?
C13A C14A H14B 108.7 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C5A C4A C3A 119.0(7) . . ?
C5A C4A H4AA 120.5 . . ?
C3A C4A H4AA 120.5 . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
N1 C5 C4 113.3(6) . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.5(6) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N6 C10A H10A 109.0 . . ?
N6 C10A H10B 109.0 . . ?
N6 C10A C11A 112.9(6) . . ?
H10A C10A H10B 107.8 . . ?
C11A C10A H10A 109.0 . . ?
C11A C10A H10B 109.0 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C12A C11A C10A 110.6(6) . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C11A C12A H12A 109.6 . . ?
C11A C12A H12B 109.6 . . ?
H12A C12A H12B 108.1 . . ?
C13A C12A C11A 110.2(6) . . ?
C13A C12A H12A 109.6 . . ?
C13A C12A H12B 109.6 . . ?
C14A C13A H13A 109.6 . . ?
C14A C13A H13B 109.6 . . ?
C12A C13A C14A 110.1(6) . . ?
C12A C13A H13A 109.6 . . ?
C12A C13A H13B 109.6 . . ?
H13A C13A H13B 108.2 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.5(6) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C5 C4 C3 109.5(7) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C2 C3 C4 109.2(7) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
