# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2184057'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 Cl Cu N4 O2'
_chemical_formula_sum            'C23 H19 Cl Cu N4 O2'
_chemical_formula_weight         482.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1783(5)
_cell_length_b                   10.5304(4)
_cell_length_c                   10.9027(5)
_cell_angle_alpha                72.660(2)
_cell_angle_beta                 73.038(2)
_cell_angle_gamma                73.118(2)
_cell_volume                     1040.11(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4106
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.77

_exptl_crystal_description       Diamond
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   0.828
_exptl_transmission_factor_max   0.930
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33568
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4094
_reflns_number_gt                3761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.4952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4094
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.56871(2) 0.81735(2) 0.78912(2) 0.03409(9) Uani 1 1 d . . . . .
Cl4 Cl 0.38794(6) 0.99271(5) 0.80844(5) 0.05591(17) Uani 1 1 d . . . . .
O3 O 0.67052(16) 0.91367(13) 0.62338(13) 0.0427(3) Uani 1 1 d . . . . .
N3 N 0.68012(16) 0.64050(15) 0.76107(15) 0.0325(3) Uani 1 1 d . . . . .
N6 N 0.82973(17) 0.92218(15) 0.43201(15) 0.0354(3) Uani 1 1 d . . . . .
H6 H 0.875581 0.878507 0.371599 0.042 Uiso 1 1 calc R U . . .
O6 O 0.81439(19) 0.49992(15) 0.62435(15) 0.0573(4) Uani 1 1 d . . . . .
N2 N 0.54840(17) 0.72605(16) 0.97655(15) 0.0348(3) Uani 1 1 d . . . . .
C67 C 0.73913(19) 0.86051(18) 0.52860(17) 0.0331(4) Uani 1 1 d . . . . .
C7 C 0.7432(2) 0.61069(18) 0.64248(18) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.69244(19) 0.54242(18) 0.87964(18) 0.0323(4) Uani 1 1 d . . . . .
C10 C 0.5599(2) 0.7550(2) 0.5139(2) 0.0465(5) Uani 1 1 d . . . . .
H10A H 0.540398 0.673596 0.507443 0.070 Uiso 1 1 calc R U . . .
H10B H 0.500816 0.781226 0.592797 0.070 Uiso 1 1 calc R U . . .
H10C H 0.541401 0.827071 0.438575 0.070 Uiso 1 1 calc R U . . .
C12 C 0.86193(19) 1.04893(18) 0.41380(18) 0.0327(4) Uani 1 1 d . . . . .
C8 C 0.7164(2) 0.72765(19) 0.51846(18) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.62015(19) 0.59297(18) 0.99518(18) 0.0320(4) Uani 1 1 d . . . . .
C5 C 0.4816(2) 0.7797(2) 1.0794(2) 0.0451(5) Uani 1 1 d . . . . .
H5 H 0.432844 0.870484 1.065294 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6236(2) 0.5102(2) 1.12338(19) 0.0397(4) Uani 1 1 d . . . . .
C9 C 0.8094(3) 0.6806(2) 0.3949(2) 0.0466(5) Uani 1 1 d . . . . .
H9A H 0.790757 0.596750 0.393545 0.070 Uiso 1 1 calc R U . . .
H9B H 0.789081 0.749086 0.317886 0.070 Uiso 1 1 calc R U . . .
H9C H 0.906714 0.666299 0.395638 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7654(2) 0.4080(2) 0.8982(2) 0.0416(4) Uani 1 1 d . . . . .
H3 H 0.814321 0.371184 0.825631 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4822(3) 0.7042(3) 1.2085(2) 0.0542(6) Uani 1 1 d . . . . .
H6A H 0.435102 0.744527 1.279161 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8105(2) 1.1320(2) 0.5004(2) 0.0408(4) Uani 1 1 d . . . . .
H16 H 0.748370 1.106261 0.579894 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7663(2) 0.3261(2) 1.0269(2) 0.0497(5) Uani 1 1 d . . . . .
H15 H 0.815671 0.235569 1.036712 0.060 Uiso 1 1 calc R U . . .
C20 C 0.95910(19) 1.08751(19) 0.29282(18) 0.0339(4) Uani 1 1 d . . . . .
C19 C 0.9967(2) 1.2140(2) 0.2619(2) 0.0390(4) Uani 1 1 d . . . . .
C14 C 0.6983(2) 0.3736(2) 1.1365(2) 0.0480(5) Uani 1 1 d . . . . .
H14 H 0.700960 0.316442 1.219651 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8518(2) 1.2569(2) 0.4689(2) 0.0471(5) Uani 1 1 d . . . . .
H17 H 0.816926 1.312307 0.528848 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5518(3) 0.5718(3) 1.2299(2) 0.0500(5) Uani 1 1 d . . . . .
H13 H 0.552218 0.520984 1.315776 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9411(2) 1.2978(2) 0.3533(2) 0.0455(5) Uani 1 1 d . . . . .
H18 H 0.965734 1.381149 0.334086 0.055 Uiso 1 1 calc R U . . .
C21 C 1.0992(2) 1.0369(3) 0.0997(2) 0.0545(6) Uani 1 1 d . . . . .
H21 H 1.136981 0.976636 0.044357 0.065 Uiso 1 1 calc R U . . .
N7 N 1.01053(18) 0.99922(18) 0.21185(17) 0.0435(4) Uani 1 1 d . . . . .
C31 C 1.0889(2) 1.2491(3) 0.1387(2) 0.0522(6) Uani 1 1 d . . . . .
H31 H 1.114471 1.332691 0.112683 0.063 Uiso 1 1 calc R U . . .
C30 C 1.1399(3) 1.1617(3) 0.0586(2) 0.0594(6) Uani 1 1 d . . . . .
H30 H 1.201132 1.184020 -0.022452 0.071 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 N3 1.9386(15) . ?
Cu1 O3 1.9476(13) . ?
Cu1 N2 1.9598(15) . ?
Cu1 Cl4 2.2072(6) . ?
O3 C67 1.251(2) . ?
N3 C7 1.350(2) . ?
N3 C2 1.406(2) . ?
N6 C67 1.325(2) . ?
N6 C12 1.410(2) . ?
O6 C7 1.220(2) . ?
N2 C5 1.322(2) . ?
N2 C1 1.364(2) . ?
C67 C8 1.523(3) . ?
C7 C8 1.564(3) . ?
C2 C3 1.379(3) . ?
C2 C1 1.429(3) . ?
C10 C8 1.547(3) . ?
C12 C16 1.367(3) . ?
C12 C20 1.427(3) . ?
C8 C9 1.529(3) . ?
C1 C4 1.414(3) . ?
C5 C6 1.396(3) . ?
C4 C14 1.405(3) . ?
C4 C13 1.408(3) . ?
C3 C15 1.412(3) . ?
C6 C13 1.352(3) . ?
C16 C17 1.411(3) . ?
C15 C14 1.353(3) . ?
C20 N7 1.362(2) . ?
C20 C19 1.410(3) . ?
C19 C31 1.411(3) . ?
C19 C18 1.413(3) . ?
C17 C18 1.355(3) . ?
C21 N7 1.320(3) . ?
C21 C30 1.399(3) . ?
C31 C30 1.347(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 O3 92.54(6) . . ?
N3 Cu1 N2 84.35(6) . . ?
O3 Cu1 N2 151.99(7) . . ?
N3 Cu1 Cl4 160.68(5) . . ?
O3 Cu1 Cl4 93.97(4) . . ?
N2 Cu1 Cl4 98.07(5) . . ?
C67 O3 Cu1 124.18(12) . . ?
C7 N3 C2 121.74(15) . . ?
C7 N3 Cu1 125.46(12) . . ?
C2 N3 Cu1 112.78(12) . . ?
C67 N6 C12 129.43(16) . . ?
C5 N2 C1 119.92(17) . . ?
C5 N2 Cu1 127.97(14) . . ?
C1 N2 Cu1 112.04(12) . . ?
O3 C67 N6 120.20(17) . . ?
O3 C67 C8 121.17(16) . . ?
N6 C67 C8 118.58(16) . . ?
O6 C7 N3 125.70(17) . . ?
O6 C7 C8 117.74(16) . . ?
N3 C7 C8 116.50(15) . . ?
C3 C2 N3 129.06(18) . . ?
C3 C2 C1 117.09(17) . . ?
N3 C2 C1 113.84(16) . . ?
C16 C12 N6 126.04(17) . . ?
C16 C12 C20 119.95(17) . . ?
N6 C12 C20 114.01(16) . . ?
C67 C8 C9 113.02(16) . . ?
C67 C8 C10 106.41(16) . . ?
C9 C8 C10 109.02(17) . . ?
C67 C8 C7 111.13(15) . . ?
C9 C8 C7 108.76(16) . . ?
C10 C8 C7 108.36(15) . . ?
N2 C1 C4 121.06(18) . . ?
N2 C1 C2 116.97(16) . . ?
C4 C1 C2 121.97(17) . . ?
N2 C5 C6 121.9(2) . . ?
C14 C4 C13 124.39(19) . . ?
C14 C4 C1 118.51(19) . . ?
C13 C4 C1 117.09(19) . . ?
C2 C3 C15 120.3(2) . . ?
C13 C6 C5 119.4(2) . . ?
C12 C16 C17 119.94(19) . . ?
C14 C15 C3 122.8(2) . . ?
N7 C20 C19 123.11(17) . . ?
N7 C20 C12 117.64(17) . . ?
C19 C20 C12 119.24(17) . . ?
C20 C19 C31 116.70(19) . . ?
C20 C19 C18 119.32(18) . . ?
C31 C19 C18 123.98(19) . . ?
C15 C14 C4 119.32(19) . . ?
C18 C17 C16 121.41(19) . . ?
C6 C13 C4 120.6(2) . . ?
C17 C18 C19 120.10(19) . . ?
N7 C21 C30 124.1(2) . . ?
C21 N7 C20 116.97(18) . . ?
C30 C31 C19 120.2(2) . . ?
C31 C30 C21 118.8(2) . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_sa31_b
_database_code_depnum_ccdc_archive 'CCDC 2184058'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 Cu N4 O3, C H4 O'
_chemical_formula_sum            'C24 H24 Cu N4 O4'
_chemical_formula_weight         496.01
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7535(8)
_cell_length_b                   10.0540(10)
_cell_length_c                   28.075(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.94
_cell_angle_gamma                90
_cell_volume                     2167.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13615
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.675
_cell_measurement_theta_min      2.026
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.964
_exptl_transmission_factor_min   0.961
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13605
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      299.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_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                3100
_reflns_number_total             3972
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.041
_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)+(0.0693P)²+1.4105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C12(H12), C2(H2), C6(H6), C7(H7), C4(H4), C14(H14),
 C11(H11), C10(H10), C15(H15), C3(H3)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_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 0.41570(5) 0.58317(4) 0.61406(2) 0.03292(18) Uani 1 1 d . . . . .
O1 O 0.7080(4) 0.8861(3) 0.56715(9) 0.0445(6) Uani 1 1 d . . . . .
O2 O 0.8985(3) 0.6590(3) 0.68357(10) 0.0506(7) Uani 1 1 d . . . . .
O3 O 0.1592(4) 0.6869(3) 0.62396(10) 0.0506(7) Uani 1 1 d . . . . .
H3A H 0.074624 0.633629 0.616505 0.076 Uiso 1 1 d GR . . . .
H3B H 0.140567 0.749886 0.603739 0.076 Uiso 1 1 d GR . . . .
N1 N 0.5014(4) 0.7276(3) 0.57604(10) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.6194(4) 0.5840(3) 0.66450(10) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.3117(4) 0.5155(3) 0.54825(10) 0.0331(6) Uani 1 1 d . . . . .
N3 N 0.3479(4) 0.4303(3) 0.65404(11) 0.0351(7) Uani 1 1 d . . . . .
O4 O 1.0587(5) 0.8979(3) 0.56327(14) 0.0664(9) Uani 1 1 d . . . . .
H4A H 0.963702 0.910617 0.572165 0.100 Uiso 1 1 calc GR . . . .
C21 C 0.6323(4) 0.8116(3) 0.59258(12) 0.0316(7) Uani 1 1 d . . . . .
C9 C 0.3344(4) 0.6063(3) 0.51295(12) 0.0312(7) Uani 1 1 d . . . . .
C18 C 0.4902(5) 0.3796(3) 0.68169(12) 0.0327(7) Uani 1 1 d . . . . .
C13 C 0.4833(5) 0.2561(3) 0.70557(13) 0.0391(8) Uani 1 1 d . . . . .
C1 C 0.4370(4) 0.7208(3) 0.52677(12) 0.0327(7) Uani 1 1 d . . . . .
C19 C 0.7432(5) 0.6772(4) 0.66700(12) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.6438(5) 0.4601(3) 0.68660(12) 0.0334(8) Uani 1 1 d . . . . .
C5 C 0.2628(5) 0.5837(4) 0.46437(13) 0.0373(8) Uani 1 1 d . . . . .
C20 C 0.6829(5) 0.8159(3) 0.64790(12) 0.0345(8) Uani 1 1 d . . . . .
C8 C 0.2252(5) 0.4048(4) 0.53614(15) 0.0412(9) Uani 1 1 d . . . . .
H8 H 0.212187 0.343041 0.560054 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7899(5) 0.4087(4) 0.71430(13) 0.0412(9) Uani 1 1 d . . . . .
H16 H 0.892740 0.457604 0.718431 0.049 Uiso 1 1 calc R . . . .
C12 C 0.3205(6) 0.1910(4) 0.70185(15) 0.0473(10) Uani 1 1 d . . . . .
H12 H 0.311241 0.109169 0.716761 0.057 Uiso 1 1 calc R . . . .
C2 C 0.4574(5) 0.8126(4) 0.49143(13) 0.0422(9) Uani 1 1 d . . . . .
H2 H 0.521747 0.889360 0.499505 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1707(5) 0.4652(4) 0.45381(14) 0.0431(9) Uani 1 1 d . . . . .
H6 H 0.121769 0.447517 0.422313 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5227(5) 0.8649(4) 0.67029(14) 0.0435(9) Uani 1 1 d . . . . .
H22A H 0.483362 0.948121 0.655934 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.554480 0.876678 0.704307 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.431033 0.800333 0.664524 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.1519(5) 0.3763(4) 0.48866(15) 0.0466(10) Uani 1 1 d . . . . .
H7 H 0.091341 0.297369 0.481391 0.056 Uiso 1 1 calc R . . . .
C4 C 0.2889(5) 0.6811(4) 0.42982(14) 0.0474(10) Uani 1 1 d . . . . .
H4 H 0.242000 0.669280 0.397785 0.057 Uiso 1 1 calc R . . . .
C14 C 0.6373(6) 0.2078(4) 0.73278(14) 0.0462(10) Uani 1 1 d . . . . .
H14 H 0.638196 0.125709 0.748069 0.055 Uiso 1 1 calc R . . . .
C11 C 0.1784(6) 0.2475(4) 0.67666(16) 0.0497(10) Uani 1 1 d . . . . .
H11 H 0.069907 0.207168 0.675441 0.060 Uiso 1 1 calc R . . . .
C10 C 0.1956(5) 0.3674(4) 0.65238(15) 0.0448(9) Uani 1 1 d . . . . .
H10 H 0.097506 0.404464 0.634471 0.054 Uiso 1 1 calc R . . . .
C15 C 0.7848(6) 0.2831(4) 0.73633(14) 0.0484(10) Uani 1 1 d . . . . .
H15 H 0.886152 0.250303 0.754021 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8282(6) 0.9169(4) 0.66109(15) 0.0448(9) Uani 1 1 d . . . . .
H23A H 0.928712 0.890902 0.646850 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.857643 0.920276 0.695417 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.789691 1.003014 0.649300 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.3828(6) 0.7923(4) 0.44351(14) 0.0501(10) Uani 1 1 d . . . . .
H3 H 0.397896 0.856467 0.420575 0.060 Uiso 1 1 calc R . . . .
C24 C 1.1438(8) 1.0187(6) 0.5607(2) 0.0858(17) Uani 1 1 d . . . . .
H24A H 1.075256 1.075764 0.538083 0.129 Uiso 1 1 calc GR . . . .
H24B H 1.255269 1.003814 0.550394 0.129 Uiso 1 1 calc GR . . . .
H24C H 1.159782 1.060003 0.591818 0.129 Uiso 1 1 calc GR . . . .


_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 O3 2.296(3) . ?
Cu1 N1 1.971(3) . ?
Cu1 N4 1.971(3) . ?
Cu1 N2 2.028(3) . ?
Cu1 N3 2.016(3) . ?
O1 C21 1.238(4) . ?
O2 C19 1.243(4) . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8498 . ?
N1 C21 1.352(4) . ?
N1 C1 1.406(4) . ?
N4 C19 1.336(5) . ?
N4 C17 1.393(4) . ?
N2 C9 1.377(4) . ?
N2 C8 1.320(4) . ?
N3 C18 1.358(5) . ?
N3 C10 1.334(5) . ?
O4 H4A 0.8200 . ?
O4 C24 1.388(6) . ?
C21 C20 1.549(5) . ?
C9 C1 1.422(5) . ?
C9 C5 1.418(5) . ?
C18 C13 1.415(5) . ?
C18 C17 1.430(5) . ?
C13 C12 1.414(6) . ?
C13 C14 1.412(6) . ?
C1 C2 1.380(5) . ?
C19 C20 1.543(5) . ?
C17 C16 1.383(5) . ?
C5 C6 1.400(5) . ?
C5 C4 1.413(5) . ?
C20 C22 1.548(5) . ?
C20 C23 1.523(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.405(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.409(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.350(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.348(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.360(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.400(5) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 H3 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N1 Cu1 O3 95.37(11) . . ?
N1 Cu1 N2 82.84(11) . . ?
N1 Cu1 N3 175.41(12) . . ?
N4 Cu1 O3 122.19(11) . . ?
N4 Cu1 N1 95.11(12) . . ?
N4 Cu1 N2 146.55(12) . . ?
N4 Cu1 N3 81.26(12) . . ?
N2 Cu1 O3 91.18(11) . . ?
N3 Cu1 O3 88.96(11) . . ?
N3 Cu1 N2 98.62(12) . . ?
Cu1 O3 H3A 109.6 . . ?
Cu1 O3 H3B 109.1 . . ?
H3A O3 H3B 104.5 . . ?
C21 N1 Cu1 124.6(2) . . ?
C21 N1 C1 121.1(3) . . ?
C1 N1 Cu1 113.3(2) . . ?
C19 N4 Cu1 122.7(2) . . ?
C19 N4 C17 123.5(3) . . ?
C17 N4 Cu1 111.2(2) . . ?
C9 N2 Cu1 111.0(2) . . ?
C8 N2 Cu1 129.9(3) . . ?
C8 N2 C9 119.0(3) . . ?
C18 N3 Cu1 110.5(2) . . ?
C10 N3 Cu1 129.8(3) . . ?
C10 N3 C18 119.2(3) . . ?
C24 O4 H4A 109.5 . . ?
O1 C21 N1 125.0(3) . . ?
O1 C21 C20 119.1(3) . . ?
N1 C21 C20 115.9(3) . . ?
N2 C9 C1 117.5(3) . . ?
N2 C9 C5 120.9(3) . . ?
C5 C9 C1 121.5(3) . . ?
N3 C18 C13 121.3(3) . . ?
N3 C18 C17 116.3(3) . . ?
C13 C18 C17 122.4(3) . . ?
C12 C13 C18 117.6(4) . . ?
C14 C13 C18 118.3(4) . . ?
C14 C13 C12 124.1(4) . . ?
N1 C1 C9 114.7(3) . . ?
C2 C1 N1 127.9(3) . . ?
C2 C1 C9 117.4(3) . . ?
O2 C19 N4 124.6(3) . . ?
O2 C19 C20 119.6(3) . . ?
N4 C19 C20 115.8(3) . . ?
N4 C17 C18 113.8(3) . . ?
C16 C17 N4 129.4(4) . . ?
C16 C17 C18 116.7(3) . . ?
C6 C5 C9 117.4(3) . . ?
C6 C5 C4 124.2(3) . . ?
C4 C5 C9 118.3(3) . . ?
C19 C20 C21 110.2(3) . . ?
C19 C20 C22 111.6(3) . . ?
C22 C20 C21 108.0(3) . . ?
C23 C20 C21 109.8(3) . . ?
C23 C20 C19 109.9(3) . . ?
C23 C20 C22 107.3(3) . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C7 122.8(4) . . ?
C7 C8 H8 118.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
N3 C10 C11 122.3(4) . . ?
N3 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C16 C15 H15 118.7 . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_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_cu-l7
_database_code_depnum_ccdc_archive 'CCDC 2184059'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H15 Cu N5 O2), 2(H2 O)'
_chemical_formula_sum            'C42 H34 Cu2 N10 O6'
_chemical_formula_weight         901.87
_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      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                   7.2592(2)
_cell_length_b                   13.9102(4)
_cell_length_c                   17.9303(5)
_cell_angle_alpha                91.6400(10)
_cell_angle_beta                 90.9330(10)
_cell_angle_gamma                95.7430(10)
_cell_volume                     1800.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7343
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      0.894
_cell_measurement_theta_min      0.799
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46050
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         1.136
_diffrn_ambient_temperature      297.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_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                6680
_reflns_number_total             7343
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+2.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C4(H4), C7(H7), C2(H2), C8(H8), C38(H38), C20(H20), C41(H41),
 C42(H42), C6(H6), C36(H36), C37(H37), C3(H3), C14(H14), C15(H15), C16(H16),
 C19(H19), C18(H18), C29(H29), C23(H23), C27(H27), C28(H28), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C11(H11A,H11B,H11C)
;
_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 0.82923(4) 0.17989(2) 0.50354(2) 0.02944(8) Uani 1 1 d . . . . .
Cu2 Cu 0.33666(4) 0.66555(2) 0.97581(2) 0.02993(8) Uani 1 1 d . . . . .
N2 N 0.7191(3) 0.07746(13) 0.43339(10) 0.0304(4) Uani 1 1 d . . . . .
O1 O 0.9409(3) 0.01970(13) 0.68274(11) 0.0527(5) Uani 1 1 d . . . . .
O2 O 0.9010(3) 0.33575(13) 0.70003(10) 0.0524(5) Uani 1 1 d . . . . .
N9 N 0.3563(3) 0.55416(13) 0.91105(10) 0.0311(4) Uani 1 1 d . . . . .
O3 O 0.4880(3) 0.80490(14) 0.78700(11) 0.0559(5) Uani 1 1 d . . . . .
N3 N 0.8574(3) 0.29185(13) 0.43678(10) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.8470(3) 0.07657(13) 0.57125(10) 0.0295(4) Uani 1 1 d . . . . .
N6 N 0.3502(3) 0.75195(13) 0.89425(11) 0.0342(4) Uani 1 1 d . . . . .
N8 N 0.2327(3) 0.56896(13) 1.04777(10) 0.0303(4) Uani 1 1 d . . . . .
N10 N 0.4746(3) 0.64533(14) 0.80907(11) 0.0356(4) Uani 1 1 d . . . . .
N4 N 0.8382(3) 0.27799(13) 0.58084(10) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.9533(3) 0.18111(14) 0.67335(10) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.4095(3) 0.48427(14) 0.79754(11) 0.0603(6) Uani 1 1 d . . . . .
N7 N 0.3522(3) 0.78795(13) 1.03793(11) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.7172(3) -0.01165(15) 0.46428(13) 0.0295(4) Uani 1 1 d . . . . .
C5 C 0.6442(3) -0.09612(16) 0.42401(14) 0.0346(5) Uani 1 1 d . . . . .
C39 C 0.1547(3) 0.39640(16) 1.05793(13) 0.0332(5) Uani 1 1 d . . . . .
C35 C 0.2903(3) 0.46684(16) 0.94302(13) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.7881(3) -0.01427(15) 0.53882(13) 0.0297(4) Uani 1 1 d . . . . .
C43 C 0.2268(3) 0.47703(15) 1.01752(12) 0.0285(4) Uani 1 1 d . . . . .
O6 O 0.8801(4) 0.8478(2) 0.76723(18) 0.0815(8) Uani 1 1 d . . . . .
H6A H 0.896499 0.904273 0.749966 0.122 Uiso 1 1 d G . . . .
H6B H 0.763394 0.836885 0.771087 0.122 Uiso 1 1 d G . . . .
C34 C 0.4096(3) 0.55531(16) 0.83903(13) 0.0345(5) Uani 1 1 d . . . . .
C10 C 0.9117(3) 0.08652(16) 0.64230(13) 0.0330(5) Uani 1 1 d . . . . .
C40 C 0.0898(4) 0.41347(18) 1.13020(14) 0.0400(5) Uani 1 1 d . . . . .
H40 H 0.044074 0.361805 1.158604 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6457(4) -0.18610(17) 0.45792(16) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.599060 -0.242825 0.432568 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7958(3) 0.36697(15) 0.55345(13) 0.0312(5) Uani 1 1 d . . . . .
C7 C 0.5679(4) 0.00403(19) 0.32366(14) 0.0420(6) Uani 1 1 d . . . . .
H7 H 0.516629 0.011743 0.276596 0.050 Uiso 1 1 calc R . . . .
O5 O 0.5166(4) 0.31084(16) 0.73718(16) 0.0758(7) Uani 1 1 d . . . . .
H5A H 0.478749 0.363223 0.753490 0.114 Uiso 1 1 d G . . . .
H5B H 0.628128 0.326566 0.725220 0.114 Uiso 1 1 d G . . . .
C2 C 0.7870(4) -0.10500(17) 0.56946(15) 0.0402(5) Uani 1 1 d . . . . .
H2 H 0.833482 -0.110354 0.617636 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8933(3) 0.27033(16) 0.65189(13) 0.0330(5) Uani 1 1 d . . . . .
C21 C 0.8137(3) 0.37318(15) 0.47459(13) 0.0305(5) Uani 1 1 d . . . . .
C32 C 0.4367(3) 0.73929(17) 0.82958(13) 0.0362(5) Uani 1 1 d . . . . .
C8 C 0.6443(3) 0.08433(17) 0.36633(13) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.642381 0.145351 0.346617 0.044 Uiso 1 1 calc R . . . .
C38 C 0.1483(4) 0.30312(17) 1.02421(15) 0.0425(6) Uani 1 1 d . . . . .
H38 H 0.103004 0.248971 1.050018 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8945(3) 0.29649(18) 0.36477(13) 0.0380(5) Uani 1 1 d . . . . .
H20 H 0.928631 0.241850 0.339568 0.046 Uiso 1 1 calc R . . . .
C41 C 0.0939(4) 0.50527(19) 1.15848(14) 0.0440(6) Uani 1 1 d . . . . .
H41 H 0.049664 0.517228 1.205889 0.053 Uiso 1 1 calc R . . . .
C30 C 0.3106(3) 0.86240(16) 0.99461(14) 0.0340(5) Uani 1 1 d . . . . .
C17 C 0.7946(3) 0.46044(16) 0.43782(14) 0.0357(5) Uani 1 1 d . . . . .
C31 C 0.3071(3) 0.84471(16) 0.91624(14) 0.0338(5) Uani 1 1 d . . . . .
C42 C 0.1661(3) 0.58168(18) 1.11488(13) 0.0378(5) Uani 1 1 d . . . . .
H42 H 0.166939 0.644461 1.134261 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5696(3) -0.08546(18) 0.35197(14) 0.0406(6) Uani 1 1 d . . . . .
H6 H 0.521474 -0.139674 0.323829 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2806(4) 0.37385(18) 0.91271(16) 0.0451(6) Uani 1 1 d . . . . .
H36 H 0.321862 0.364007 0.864531 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2094(4) 0.29386(18) 0.95336(16) 0.0491(7) Uani 1 1 d . . . . .
H37 H 0.203953 0.232483 0.930963 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7168(4) -0.18849(17) 0.52871(17) 0.0471(6) Uani 1 1 d . . . . .
H3 H 0.718682 -0.248055 0.550831 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7429(3) 0.44638(17) 0.59185(15) 0.0388(5) Uani 1 1 d . . . . .
H14 H 0.724315 0.443746 0.642975 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7164(4) 0.53208(17) 0.55412(16) 0.0438(6) Uani 1 1 d . . . . .
H15 H 0.678243 0.584397 0.581094 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7448(4) 0.54035(17) 0.48018(16) 0.0434(6) Uani 1 1 d . . . . .
H16 H 0.731598 0.598534 0.457370 0.052 Uiso 1 1 calc R . . . .
C33 C 0.5743(4) 0.6378(2) 0.73845(14) 0.0464(6) Uani 1 1 d . . . . .
H33A H 0.605150 0.572763 0.730789 0.070 Uiso 1 1 calc GR . . . .
H33B H 0.685682 0.681298 0.740767 0.070 Uiso 1 1 calc GR . . . .
H33C H 0.496882 0.654379 0.697834 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.2753(4) 0.95296(17) 1.02626(16) 0.0432(6) Uani 1 1 d . . . . .
C19 C 0.8837(4) 0.3814(2) 0.32568(15) 0.0463(6) Uani 1 1 d . . . . .
H19 H 0.912236 0.382870 0.275323 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8317(4) 0.46150(19) 0.36097(15) 0.0450(6) Uani 1 1 d . . . . .
H18 H 0.820439 0.517175 0.334456 0.054 Uiso 1 1 calc R . . . .
C11 C 1.0570(4) 0.1867(2) 0.74477(14) 0.0438(6) Uani 1 1 d . . . . .
H11A H 0.972004 0.187839 0.785188 0.066 Uiso 1 1 calc GR . . . .
H11B H 1.141161 0.244561 0.747232 0.066 Uiso 1 1 calc GR . . . .
H11C H 1.125387 0.131398 0.748522 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.3728(4) 0.80394(19) 1.11121(14) 0.0425(6) Uani 1 1 d . . . . .
H29 H 0.409782 0.754826 1.140362 0.051 Uiso 1 1 calc R . . . .
C23 C 0.2561(4) 0.91684(19) 0.87161(16) 0.0451(6) Uani 1 1 d . . . . .
H23 H 0.248588 0.906868 0.820098 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2905(4) 0.9650(2) 1.10421(18) 0.0542(7) Uani 1 1 d . . . . .
H27 H 0.266267 1.023094 1.127205 0.065 Uiso 1 1 calc R . . . .
C28 C 0.3410(4) 0.8914(2) 1.14599(17) 0.0525(7) Uani 1 1 d . . . . .
H28 H 0.354142 0.899509 1.197528 0.063 Uiso 1 1 calc R . . . .
C25 C 0.2259(4) 1.0245(2) 0.9777(2) 0.0576(8) Uani 1 1 d . . . . .
H25 H 0.200746 1.084575 0.996774 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2153(4) 1.0057(2) 0.90368(19) 0.0564(8) Uani 1 1 d . . . . .
H24 H 0.179744 1.053175 0.872504 0.068 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 N2 1.9719(18) . ?
Cu1 N3 1.9878(18) . ?
Cu1 N1 1.9204(18) . ?
Cu1 N4 1.9126(18) . ?
Cu2 N9 1.9276(18) . ?
Cu2 N6 1.9169(19) . ?
Cu2 N8 1.9919(19) . ?
Cu2 N7 2.0004(19) . ?
N2 C9 1.371(3) . ?
N2 C8 1.321(3) . ?
O1 C10 1.228(3) . ?
O2 C12 1.233(3) . ?
N9 C35 1.402(3) . ?
N9 C34 1.354(3) . ?
O3 C32 1.239(3) . ?
N3 C21 1.369(3) . ?
N3 C20 1.325(3) . ?
N1 C1 1.400(3) . ?
N1 C10 1.349(3) . ?
N6 C32 1.343(3) . ?
N6 C31 1.405(3) . ?
N8 C43 1.371(3) . ?
N8 C42 1.318(3) . ?
N10 C34 1.417(3) . ?
N10 C32 1.402(3) . ?
N10 C33 1.475(3) . ?
N4 C13 1.405(3) . ?
N4 C12 1.339(3) . ?
N5 C10 1.416(3) . ?
N5 C12 1.417(3) . ?
N5 C11 1.471(3) . ?
O4 C34 1.220(3) . ?
N7 C30 1.367(3) . ?
N7 C29 1.330(3) . ?
C9 C5 1.413(3) . ?
C9 C1 1.427(3) . ?
C5 C4 1.408(3) . ?
C5 C6 1.410(4) . ?
C39 C43 1.414(3) . ?
C39 C40 1.408(3) . ?
C39 C38 1.412(3) . ?
C35 C43 1.428(3) . ?
C35 C36 1.383(3) . ?
C1 C2 1.390(3) . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8500 . ?
C40 H40 0.9300 . ?
C40 C41 1.358(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.365(4) . ?
C13 C21 1.426(3) . ?
C13 C14 1.376(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(3) . ?
C7 C6 1.359(4) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8500 . ?
C2 H2 0.9300 . ?
C2 C3 1.401(4) . ?
C21 C17 1.415(3) . ?
C8 H8 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.359(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.399(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.402(3) . ?
C30 C31 1.419(3) . ?
C30 C26 1.415(3) . ?
C17 C16 1.409(4) . ?
C17 C18 1.408(4) . ?
C31 C23 1.376(3) . ?
C42 H42 0.9300 . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.407(4) . ?
C37 H37 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.415(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(4) . ?
C16 H16 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C26 C27 1.404(4) . ?
C26 C25 1.411(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.355(4) . ?
C18 H18 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(4) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.344(5) . ?
C24 H24 0.9300 . ?

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
N2 Cu1 N3 100.69(8) . . ?
N1 Cu1 N2 84.90(8) . . ?
N1 Cu1 N3 170.11(8) . . ?
N4 Cu1 N2 157.98(8) . . ?
N4 Cu1 N3 83.61(8) . . ?
N4 Cu1 N1 94.26(8) . . ?
N9 Cu2 N8 84.42(8) . . ?
N9 Cu2 N7 171.82(8) . . ?
N6 Cu2 N9 92.66(8) . . ?
N6 Cu2 N8 160.22(8) . . ?
N6 Cu2 N7 83.53(8) . . ?
N8 Cu2 N7 101.59(8) . . ?
C9 N2 Cu1 110.89(15) . . ?
C8 N2 Cu1 129.82(16) . . ?
C8 N2 C9 119.21(19) . . ?
C35 N9 Cu2 113.23(14) . . ?
C34 N9 Cu2 126.24(15) . . ?
C34 N9 C35 120.24(19) . . ?
C21 N3 Cu1 109.57(14) . . ?
C20 N3 Cu1 130.98(16) . . ?
C20 N3 C21 119.2(2) . . ?
C1 N1 Cu1 112.74(14) . . ?
C10 N1 Cu1 125.64(15) . . ?
C10 N1 C1 121.61(18) . . ?
C32 N6 Cu2 126.23(16) . . ?
C32 N6 C31 119.63(19) . . ?
C31 N6 Cu2 111.81(15) . . ?
C43 N8 Cu2 110.78(14) . . ?
C42 N8 Cu2 130.16(16) . . ?
C42 N8 C43 118.99(19) . . ?
C34 N10 C33 114.4(2) . . ?
C32 N10 C34 130.2(2) . . ?
C32 N10 C33 114.6(2) . . ?
C13 N4 Cu1 111.85(15) . . ?
C12 N4 Cu1 126.86(15) . . ?
C12 N4 C13 121.04(19) . . ?
C10 N5 C12 130.65(19) . . ?
C10 N5 C11 114.96(19) . . ?
C12 N5 C11 113.91(19) . . ?
C30 N7 Cu2 109.56(15) . . ?
C29 N7 Cu2 131.28(17) . . ?
C29 N7 C30 118.6(2) . . ?
N2 C9 C5 120.9(2) . . ?
N2 C9 C1 116.93(19) . . ?
C5 C9 C1 122.2(2) . . ?
C4 C5 C9 118.9(2) . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 C9 117.9(2) . . ?
C40 C39 C43 117.9(2) . . ?
C40 C39 C38 123.0(2) . . ?
C38 C39 C43 119.1(2) . . ?
N9 C35 C43 114.31(19) . . ?
C36 C35 N9 129.0(2) . . ?
C36 C35 C43 116.6(2) . . ?
N1 C1 C9 114.42(18) . . ?
C2 C1 N1 129.1(2) . . ?
C2 C1 C9 116.5(2) . . ?
N8 C43 C39 121.0(2) . . ?
N8 C43 C35 117.24(19) . . ?
C39 C43 C35 121.8(2) . . ?
H6A O6 H6B 104.5 . . ?
N9 C34 N10 118.2(2) . . ?
O4 C34 N9 125.2(2) . . ?
O4 C34 N10 116.6(2) . . ?
O1 C10 N1 125.3(2) . . ?
O1 C10 N5 116.4(2) . . ?
N1 C10 N5 118.33(19) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.6 . . ?
N4 C13 C21 113.31(19) . . ?
C14 C13 N4 129.2(2) . . ?
C14 C13 C21 117.5(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(2) . . ?
H5A O5 H5B 104.5 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
O2 C12 N4 125.2(2) . . ?
O2 C12 N5 116.9(2) . . ?
N4 C12 N5 117.81(19) . . ?
N3 C21 C13 116.73(19) . . ?
N3 C21 C17 121.8(2) . . ?
C17 C21 C13 121.5(2) . . ?
O3 C32 N6 124.8(2) . . ?
O3 C32 N10 117.4(2) . . ?
N6 C32 N10 117.8(2) . . ?
N2 C8 C7 123.0(2) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(2) . . ?
C37 C38 H38 120.6 . . ?
N3 C20 H20 119.1 . . ?
N3 C20 C19 121.7(2) . . ?
C19 C20 H20 119.1 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(2) . . ?
C42 C41 H41 120.6 . . ?
N7 C30 C31 116.6(2) . . ?
N7 C30 C26 121.7(2) . . ?
C26 C30 C31 121.7(2) . . ?
C16 C17 C21 118.5(2) . . ?
C18 C17 C21 117.0(2) . . ?
C18 C17 C16 124.5(2) . . ?
N6 C31 C30 114.3(2) . . ?
C23 C31 N6 128.0(2) . . ?
C23 C31 C30 117.6(2) . . ?
N8 C42 C41 123.3(2) . . ?
N8 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(2) . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 122.3(2) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 118.9 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
N10 C33 H33A 109.5 . . ?
N10 C33 H33B 109.5 . . ?
N10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C26 C30 117.5(2) . . ?
C27 C26 C25 124.5(3) . . ?
C25 C26 C30 118.0(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C29 H29 118.7 . . ?
N7 C29 C28 122.5(3) . . ?
C28 C29 H29 118.7 . . ?
C31 C23 H23 119.9 . . ?
C31 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
