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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2294712'
loop_
_audit_author_name
_audit_author_address
'Sneha Biswas'
;calcutta university
India
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H17.2 Cl3.8 Cu2 N O5, H2 O'
_chemical_formula_sum            'C11 H19.20 Cl3.80 Cu2 N O6'
_chemical_formula_weight         523.26
_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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.390(6)
_cell_length_b                   11.810(4)
_cell_length_c                   20.204(5)
_cell_angle_alpha                90
_cell_angle_beta                 134.046(19)
_cell_angle_gamma                90
_cell_volume                     3840(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.359
_cell_measurement_theta_min      2.740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.359
_diffrn_reflns_theta_min         2.740
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                3158
_reflns_number_total             5740
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.982
_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)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 O11-H11A
 0.85 with sigma of 0.01
 C12A-H11
 1.956675 with sigma of 0.02
 Cu1-H11
 2.685767 with sigma of 0.02
 C12B-H11A
 1.933016 with sigma of 0.02
 Cu1-H11A
 2.703651 with sigma of 0.02
3. Others
 Fixed Sof: H11(0.56) H11A(0.44) H13A(0.56) H13B(0.56) H13C(0.44) H13D(0.44)
 H23A(0.56) H23B(0.56) H23C(0.56) H23D(0.44) H23E(0.44) H23F(0.44) H18(0.2)
 Cl4(0.8) C12A(0.56) H12A(0.56) C12B(0.44) H12B(0.44)
4.a Free rotating group:
 O1(H,HA)
4.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
4.c Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D)
4.e Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C19(H19), C18(H18)
4.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu2 Cu 0.49693(3) 0.83597(5) 0.61526(4) 0.03584(16) Uani 1 1 d . . . . .
Cu1 Cu 0.65987(3) 0.76445(5) 0.65353(4) 0.03851(17) Uani 1 1 d D . . . .
Cl2 Cl 0.61554(7) 0.94341(10) 0.63696(8) 0.0444(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74720(7) 0.74550(11) 0.83749(8) 0.0510(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41951(9) 0.96301(11) 0.61231(9) 0.0561(3) Uani 1 1 d . . . . .
O22 O 0.56147(18) 0.7086(2) 0.62239(19) 0.0351(7) Uani 1 1 d . . . . .
O2 O 0.42633(19) 0.8424(3) 0.4812(2) 0.0412(7) Uani 1 1 d . . . . .
H2A H 0.418303 0.912523 0.461942 0.062 Uiso 1 1 d R U . . .
H2B H 0.375727 0.819359 0.451162 0.062 Uiso 1 1 d R U . . .
O11 O 0.7543(2) 0.8114(3) 0.6699(3) 0.0560(9) Uani 1 1 d D . . . .
H11 H 0.763(3) 0.867(3) 0.650(5) 0.084 Uiso 0.56 1 d D U P A 1
H11A H 0.776(4) 0.8735(19) 0.672(6) 0.084 Uiso 0.44 1 d D U P B 2
C17 C 0.5590(3) 0.3980(4) 0.6128(3) 0.0492(12) Uani 1 1 d . . . . .
H17 H 0.588117 0.337881 0.616664 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5413(3) 0.6012(4) 0.6162(3) 0.0345(9) Uani 1 1 d . . . . .
C16 C 0.5862(3) 0.5094(4) 0.6238(3) 0.0383(10) Uani 1 1 d . . . . .
C15 C 0.6581(3) 0.5227(4) 0.6377(3) 0.0474(12) Uani 1 1 d . . . . .
H15 H 0.682789 0.456953 0.640731 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4446(3) 0.4655(4) 0.5898(3) 0.0505(12) Uani 1 1 d . . . . .
H19 H 0.398126 0.450451 0.579849 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3566(3) 0.6513(5) 0.5743(4) 0.0626(15) Uani 1 1 d . . . . .
H22A H 0.316171 0.607758 0.519188 0.094 Uiso 1 1 calc R U . . .
H22B H 0.333163 0.723128 0.568187 0.094 Uiso 1 1 calc R U . . .
H22C H 0.372637 0.611116 0.625890 0.094 Uiso 1 1 calc R U . . .
O21 O 0.42796(19) 0.6689(3) 0.5885(2) 0.0466(8) Uani 1 1 d . . . . .
C13 C 0.7614(4) 0.6187(5) 0.6548(5) 0.0744(19) Uani 1 1 d . . . . .
H13A H 0.796533 0.553720 0.690750 0.089 Uiso 0.56 1 calc R U P C 1
H13B H 0.740626 0.611364 0.593960 0.089 Uiso 0.56 1 calc R U P C 1
H13C H 0.812120 0.602508 0.718068 0.089 Uiso 0.44 1 calc R U P D 2
H13D H 0.754251 0.560361 0.616026 0.089 Uiso 0.44 1 calc R U P D 2
O3 O 0.57315(19) 0.8188(3) 0.7492(2) 0.0489(8) Uani 1 1 d . . . . .
H3A H 0.584000 0.884249 0.776311 0.073 Uiso 1 1 d R U . . .
H3B H 0.622282 0.796691 0.773461 0.073 Uiso 1 1 d R U . . .
C23 C 0.8562(4) 0.7462(5) 0.6669(5) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.816580 0.759332 0.601739 0.118 Uiso 0.56 1 calc R U P E 1
H23B H 0.891867 0.684422 0.682256 0.118 Uiso 0.56 1 calc R U P E 1
H23C H 0.889007 0.813170 0.698796 0.118 Uiso 0.56 1 calc R U P E 1
H23D H 0.866319 0.826196 0.672179 0.118 Uiso 0.44 1 calc R U P F 2
H23E H 0.859096 0.713942 0.625605 0.118 Uiso 0.44 1 calc R U P F 2
H23F H 0.897446 0.711598 0.726466 0.118 Uiso 0.44 1 calc R U P F 2
C18 C 0.4893(3) 0.3780(4) 0.5962(4) 0.0533(13) Uani 1 1 d . . . . .
H18 H 0.471664 0.303832 0.589211 0.064 Uiso 0.2 1 calc R U P G 2
O1 O 0.7516(3) 0.9955(3) 0.5984(3) 0.0661(11) Uani 1 1 d G . . . .
H H 0.753903 1.057221 0.621694 0.099 Uiso 1 1 d G U . . .
HA H 0.710248 0.997150 0.540354 0.099 Uiso 1 1 d G U . . .
N14 N 0.6911(2) 0.6163(3) 0.6462(3) 0.0432(9) Uani 1 1 d . . . . .
C20 C 0.4697(3) 0.5756(4) 0.5982(3) 0.0390(10) Uani 1 1 d . . . . .
Cl4 Cl 0.45610(13) 0.23857(14) 0.57974(14) 0.0649(5) Uani 0.8 1 d . . P H 1
C12A C 0.8098(6) 0.7166(8) 0.6961(8) 0.049(2) Uani 0.56 1 d D . P I 1
H12A H 0.850588 0.707468 0.763112 0.059 Uiso 0.56 1 calc R U P I 1
C12B C 0.7688(10) 0.7250(12) 0.6292(12) 0.062(4) Uani 0.44 1 d D . P I 2
H12B H 0.726579 0.732054 0.561925 0.075 Uiso 0.44 1 calc R U P I 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
Cu2 Cl2 2.6899(14) . ?
Cu2 Cl3 2.2619(14) . ?
Cu2 O22 2.021(3) . ?
Cu2 O2 1.972(3) . ?
Cu2 O21 2.326(3) . ?
Cu2 O3 1.963(3) . ?
Cu1 Cl2 2.2589(14) . ?
Cu1 Cl1 2.7535(16) . ?
Cu1 O22 1.939(3) . ?
Cu1 O11 1.979(3) . ?
Cu1 N14 1.928(4) . ?
O22 C21 1.323(5) . ?
O2 H2A 0.8782 . ?
O2 H2B 0.8777 . ?
O11 H11 0.861(10) . ?
O11 H11A 0.858(10) . ?
O11 C12A 1.471(10) . ?
O11 C12B 1.481(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(6) . ?
C17 C18 1.371(7) . ?
C21 C16 1.412(6) . ?
C21 C20 1.409(6) . ?
C16 C15 1.438(6) . ?
C15 H15 0.9300 . ?
C15 N14 1.273(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(7) . ?
C19 C20 1.379(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 O21 1.428(5) . ?
O21 C20 1.367(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 N14 1.459(6) . ?
C13 C12A 1.397(11) . ?
C13 C12B 1.411(14) . ?
O3 H3A 0.8780 . ?
O3 H3B 0.8768 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C23 C12A 1.549(10) . ?
C23 C12B 1.550(14) . ?
C18 H18 0.9300 . ?
C18 Cl4 1.741(5) . ?
O1 H 0.8502 . ?
O1 HA 0.8499 . ?
C12A H12A 0.9800 . ?
C12B H12B 0.9800 . ?

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
Cl3 Cu2 Cl2 110.07(5) . . ?
Cl3 Cu2 O21 100.60(9) . . ?
O22 Cu2 Cl2 76.33(9) . . ?
O22 Cu2 Cl3 173.10(9) . . ?
O22 Cu2 O21 73.20(11) . . ?
O2 Cu2 Cl2 87.90(10) . . ?
O2 Cu2 Cl3 94.04(10) . . ?
O2 Cu2 O22 88.70(12) . . ?
O2 Cu2 O21 86.83(12) . . ?
O21 Cu2 Cl2 149.17(8) . . ?
O3 Cu2 Cl2 90.59(10) . . ?
O3 Cu2 Cl3 91.18(11) . . ?
O3 Cu2 O22 86.08(13) . . ?
O3 Cu2 O2 174.77(14) . . ?
O3 Cu2 O21 91.93(14) . . ?
Cl2 Cu1 Cl1 95.89(5) . . ?
O22 Cu1 Cl2 89.28(9) . . ?
O22 Cu1 Cl1 89.47(9) . . ?
O22 Cu1 O11 172.26(14) . . ?
O11 Cu1 Cl2 94.05(11) . . ?
O11 Cu1 Cl1 97.12(12) . . ?
N14 Cu1 Cl2 169.53(12) . . ?
N14 Cu1 Cl1 94.29(12) . . ?
N14 Cu1 O22 93.27(15) . . ?
N14 Cu1 O11 82.24(15) . . ?
Cu1 Cl2 Cu2 82.24(4) . . ?
Cu1 O22 Cu2 111.38(14) . . ?
C21 O22 Cu2 121.8(3) . . ?
C21 O22 Cu1 126.4(3) . . ?
Cu2 O2 H2A 111.5 . . ?
Cu2 O2 H2B 110.7 . . ?
H2A O2 H2B 102.6 . . ?
Cu1 O11 H11 134(2) . . ?
Cu1 O11 H11A 138(3) . . ?
C12A O11 Cu1 112.6(4) . . ?
C12A O11 H11 110.0(19) . . ?
C12B O11 Cu1 109.6(6) . . ?
C12B O11 H11A 107(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
O22 C21 C16 123.7(4) . . ?
O22 C21 C20 118.8(4) . . ?
C20 C21 C16 117.4(4) . . ?
C17 C16 C21 120.3(4) . . ?
C17 C16 C15 116.0(4) . . ?
C21 C16 C15 123.6(4) . . ?
C16 C15 H15 117.0 . . ?
N14 C15 C16 125.9(4) . . ?
N14 C15 H15 117.0 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.3(5) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
C22 O21 Cu2 129.7(3) . . ?
C20 O21 Cu2 111.9(2) . . ?
C20 O21 C22 117.9(4) . . ?
H13A C13 H13B 107.6 . . ?
H13C C13 H13D 108.0 . . ?
N14 C13 H13A 108.7 . . ?
N14 C13 H13B 108.7 . . ?
N14 C13 H13C 109.3 . . ?
N14 C13 H13D 109.3 . . ?
C12A C13 H13A 108.7 . . ?
C12A C13 H13B 108.7 . . ?
C12A C13 N14 114.4(6) . . ?
C12B C13 H13C 109.3 . . ?
C12B C13 H13D 109.3 . . ?
C12B C13 N14 111.4(6) . . ?
Cu2 O3 H3A 111.6 . . ?
Cu2 O3 H3B 110.6 . . ?
H3A O3 H3B 102.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C12A C23 H23A 109.5 . . ?
C12A C23 H23B 109.5 . . ?
C12A C23 H23C 109.5 . . ?
C12B C23 H23D 109.5 . . ?
C12B C23 H23E 109.5 . . ?
C12B C23 H23F 109.5 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 Cl4 118.1(4) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 Cl4 120.4(4) . . ?
H O1 HA 109.4 . . ?
C15 N14 Cu1 126.3(3) . . ?
C15 N14 C13 120.6(4) . . ?
C13 N14 Cu1 113.1(3) . . ?
C19 C20 C21 121.7(4) . . ?
O21 C20 C21 113.9(4) . . ?
O21 C20 C19 124.3(4) . . ?
O11 C12A C23 108.3(7) . . ?
O11 C12A H12A 108.9 . . ?
C13 C12A O11 107.7(7) . . ?
C13 C12A C23 114.0(7) . . ?
C13 C12A H12A 108.9 . . ?
C23 C12A H12A 108.9 . . ?
O11 C12B C23 107.7(10) . . ?
O11 C12B H12B 109.8 . . ?
C13 C12B O11 106.4(9) . . ?
C13 C12B C23 113.1(10) . . ?
C13 C12B H12B 109.8 . . ?
C23 C12B H12B 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O22 C21 C16 -177.8(3) . . . . ?
Cu2 O22 C21 C20 4.2(5) . . . . ?
Cu2 O21 C20 C21 -3.8(4) . . . . ?
Cu2 O21 C20 C19 177.4(4) . . . . ?
Cu1 O22 C21 C16 -5.8(6) . . . . ?
Cu1 O22 C21 C20 176.2(3) . . . . ?
Cu1 O11 C12A C13 32.2(9) . . . . ?
Cu1 O11 C12A C23 156.0(5) . . . . ?
Cu1 O11 C12B C13 -42.4(12) . . . . ?
Cu1 O11 C12B C23 -164.1(6) . . . . ?
O22 C21 C16 C17 -177.4(4) . . . . ?
O22 C21 C16 C15 -1.1(7) . . . . ?
O22 C21 C20 C19 179.2(4) . . . . ?
O22 C21 C20 O21 0.4(6) . . . . ?
C17 C16 C15 N14 177.6(5) . . . . ?
C21 C16 C15 N14 1.1(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C16 C17 C18 Cl4 178.2(4) . . . . ?
C16 C21 C20 C19 1.1(6) . . . . ?
C16 C21 C20 O21 -177.8(4) . . . . ?
C16 C15 N14 Cu1 5.8(7) . . . . ?
C16 C15 N14 C13 -176.5(5) . . . . ?
C22 O21 C20 C21 -177.2(4) . . . . ?
C22 O21 C20 C19 4.0(7) . . . . ?
C18 C17 C16 C21 -1.3(7) . . . . ?
C18 C17 C16 C15 -177.9(5) . . . . ?
C18 C19 C20 C21 -2.1(7) . . . . ?
C18 C19 C20 O21 176.6(4) . . . . ?
N14 C13 C12A O11 -33.3(10) . . . . ?
N14 C13 C12A C23 -153.5(6) . . . . ?
N14 C13 C12B O11 42.5(13) . . . . ?
N14 C13 C12B C23 160.6(7) . . . . ?
C20 C21 C16 C17 0.6(6) . . . . ?
C20 C21 C16 C15 177.0(4) . . . . ?
C20 C19 C18 C17 1.4(8) . . . . ?
C20 C19 C18 Cl4 -176.5(4) . . . . ?
C12A C13 N14 Cu1 20.1(8) . . . . ?
C12A C13 N14 C15 -157.9(7) . . . . ?
C12B C13 N14 Cu1 -24.2(10) . . . . ?
C12B C13 N14 C15 157.8(9) . . . . ?

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294713'
loop_
_audit_author_name
_audit_author_address
'Sneha Biswas'
;University of Calcutta
India
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_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         
'C44 H56 Cu4 N4 O12, 4(Cl O4), 4(C3 H7 N O), H2 O'
_chemical_formula_sum            'C56 H86 Cl4 Cu4 N8 O33'
_chemical_formula_weight         1795.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.885(6)
_cell_length_b                   19.154(7)
_cell_length_c                   25.451(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.036(16)
_cell_angle_gamma                90
_cell_volume                     7443(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13279
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      68.457
_cell_measurement_theta_min      2.930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77683
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.457
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      171.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11777
_reflns_number_total             13279
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.054
_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)+(0.0844P)²+45.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O31-H31
 0.87 with sigma of 0.01
 O71-H71
 0.87 with sigma of 0.01
 O51-H51
 0.87 with sigma of 0.01
 C12-H11
 1.940971 with sigma of 0.02
 Cu1-H11
 2.714085 with sigma of 0.02
 C32-H31
 1.931732 with sigma of 0.02
 Cu2-H31
 2.692721 with sigma of 0.02
 C72-H71
 1.937558 with sigma of 0.02
 Cu4-H71
 2.697143 with sigma of 0.02
 C52-H51
 1.930855 with sigma of 0.02
 Cu3-H51
 2.710195 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C12(H12), C52(H52), C32(H32), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C53(H53A,H53B), C33(H33A,H33B), C73(H73A,H73B)
3.d Aromatic/amide H refined with riding coordinates:
 C55(H55), C35(H35), C15(H15), C75(H75), C37(H37), C19(H19), C39(H39),
 C79(H79), C77(H77), C102(H102), C78(H78), C38(H38), C18(H18), C17(H17),
 C58(H58), C59(H59), C92(H92), C57(H57), C112(H112), C122(H122)
3.e Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C22(H22A,H22B,H22C), C63(H63A,H63B,H63C), C62(H62A,H62B,
 H62C), C43(H43A,H43B,H43C), C23(H23A,H23B,H23C), C83(H83A,H83B,H83C), C42(H42A,
 H42B,H42C), C115(H11A,H11B,H11C), C114(H11D,H11E,H11F), C104(H10A,H10B,H10C),
 C94(H94A,H94B,H94C), C105(H10D,H10E,H10F), C95(H95A,H95B,H95C), C125(H12A,H12B,
 H12C), C124(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.61294(5) 0.33619(4) 0.30591(3) 0.02263(19) Uani 1 1 d D . . . .
Cu3 Cu 0.48483(5) 0.24350(4) 0.37598(3) 0.0242(2) Uani 1 1 d D . . . .
Cu2 Cu 0.40193(5) 0.32241(4) 0.26201(3) 0.02346(19) Uani 1 1 d D . . . .
Cu4 Cu 0.54728(5) 0.17787(4) 0.27254(3) 0.0258(2) Uani 1 1 d D . . . .
Cl11 Cl 0.27228(10) 0.12209(8) 0.05974(6) 0.0396(3) Uani 1 1 d . . . . .
Cl21 Cl 0.05983(11) 0.12235(10) 0.41141(7) 0.0521(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05531(12) 0.37061(11) 0.08109(8) 0.0567(5) Uani 1 1 d . . . . .
Cl31 Cl 0.68350(15) 0.06639(11) 0.12216(8) 0.0729(7) Uani 1 1 d . . . . .
O42 O 0.4073(2) 0.23496(18) 0.30178(13) 0.0234(7) Uani 1 1 d . . . . .
O22 O 0.5007(2) 0.35816(18) 0.32116(13) 0.0221(7) Uani 1 1 d . . . . .
O62 O 0.5839(2) 0.21418(19) 0.34879(13) 0.0261(8) Uani 1 1 d . . . . .
O82 O 0.5503(2) 0.27415(19) 0.24593(13) 0.0241(7) Uani 1 1 d . . . . .
O81 O 0.5888(3) 0.4023(2) 0.22746(15) 0.0315(9) Uani 1 1 d . . . . .
O11 O 0.7303(2) 0.3144(2) 0.29664(15) 0.0317(9) Uani 1 1 d D . . . .
H11 H 0.7473(17) 0.303(2) 0.2675(11) 0.047 Uiso 1 1 d DR . . . .
O31 O 0.3972(3) 0.4041(2) 0.21508(15) 0.0305(8) Uani 1 1 d D . . . .
H31 H 0.419(3) 0.4463(11) 0.2200(16) 0.046 Uiso 1 1 d DR . . . .
O51 O 0.3901(3) 0.2804(2) 0.40575(15) 0.0324(9) Uani 1 1 d D . . . .
H51 H 0.3327(6) 0.277(3) 0.3950(10) 0.049 Uiso 1 1 d DR . . . .
O61 O 0.6965(3) 0.1630(2) 0.30106(16) 0.0349(9) Uani 1 1 d . . . . .
O71 O 0.5343(3) 0.0807(2) 0.29359(17) 0.0405(10) Uani 1 1 d D . . . .
H71 H 0.560(3) 0.0560(11) 0.3228(7) 0.061 Uiso 1 1 d DR . . . .
O21 O 0.3392(2) 0.3934(2) 0.31497(16) 0.0342(9) Uani 1 1 d . . . . .
O41 O 0.4263(3) 0.1339(2) 0.37251(16) 0.0375(10) Uani 1 1 d . . . . .
N34 N 0.3157(3) 0.2859(2) 0.19941(18) 0.0301(10) Uani 1 1 d . . . . .
N54 N 0.5566(3) 0.2621(3) 0.44797(17) 0.0304(10) Uani 1 1 d . . . . .
O101 O 0.4630(3) 0.5226(2) 0.25764(19) 0.0489(12) Uani 1 1 d . . . . .
N14 N 0.6795(3) 0.3841(2) 0.37039(17) 0.0272(10) Uani 1 1 d . . . . .
N74 N 0.4960(4) 0.1428(3) 0.1999(2) 0.0388(12) Uani 1 1 d . . . . .
O1 O 0.2316(3) 0.2332(3) 0.3701(2) 0.0585(13) Uani 1 1 d . . . . .
H1A H 0.230991 0.199465 0.392809 0.088 Uiso 1 1 d G . . . .
H1B H 0.209953 0.268833 0.383067 0.088 Uiso 1 1 d G . . . .
C81 C 0.5377(3) 0.2924(3) 0.1933(2) 0.0261(11) Uani 1 1 d . . . . .
O14 O 0.2941(4) 0.0763(3) 0.1051(2) 0.0634(14) Uani 1 1 d . . . . .
C41 C 0.3530(4) 0.1799(3) 0.2873(2) 0.0271(11) Uani 1 1 d . . . . .
C21 C 0.4899(4) 0.4091(3) 0.3548(2) 0.0234(10) Uani 1 1 d . . . . .
O23 O 0.1471(3) 0.1160(3) 0.4055(3) 0.0682(16) Uani 1 1 d . . . . .
C80 C 0.5572(4) 0.3620(3) 0.1821(2) 0.0275(11) Uani 1 1 d . . . . .
C61 C 0.6653(4) 0.1999(3) 0.3813(2) 0.0314(12) Uani 1 1 d . . . . .
C20 C 0.4025(4) 0.4286(3) 0.3525(2) 0.0289(12) Uani 1 1 d . . . . .
C55 C 0.6362(4) 0.2429(3) 0.4680(2) 0.0345(13) Uani 1 1 d . . . . .
H55 H 0.661563 0.250234 0.505974 0.041 Uiso 1 1 calc R . . . .
C35 C 0.2745(4) 0.2281(3) 0.1955(2) 0.0316(12) Uani 1 1 d . . . . .
H35 H 0.230403 0.219309 0.162457 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6505(4) 0.4258(3) 0.3993(2) 0.0293(12) Uani 1 1 d . . . . .
H15 H 0.692371 0.448427 0.428229 0.035 Uiso 1 1 calc R . . . .
O15 O 0.2765(5) 0.1928(3) 0.0781(2) 0.0743(18) Uani 1 1 d . . . . .
N113 N 0.0657(4) 0.3840(3) 0.4526(2) 0.0478(14) Uani 1 1 d . . . . .
C16 C 0.5588(4) 0.4428(3) 0.3926(2) 0.0289(12) Uani 1 1 d . . . . .
C76 C 0.5046(4) 0.2474(3) 0.1492(2) 0.0293(12) Uani 1 1 d . . . . .
O12 O 0.3366(4) 0.1164(4) 0.0303(3) 0.0750(17) Uani 1 1 d . . . . .
O91 O 0.7701(3) 0.3093(4) 0.2049(2) 0.0657(16) Uani 1 1 d . . . . .
C40 C 0.3631(4) 0.1237(3) 0.3242(2) 0.0336(13) Uani 1 1 d . . . . .
O13 O 0.1890(4) 0.1069(4) 0.0235(2) 0.0754(18) Uani 1 1 d . . . . .
C75 C 0.4845(4) 0.1739(3) 0.1555(2) 0.0334(13) Uani 1 1 d . . . . .
H75 H 0.460826 0.147699 0.123131 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7745(4) 0.3697(3) 0.3823(2) 0.0354(13) Uani 1 1 d . . . . .
H13A H 0.789292 0.325697 0.403325 0.043 Uiso 1 1 calc R . . . .
H13B H 0.808648 0.408102 0.404253 0.043 Uiso 1 1 calc R . . . .
C37 C 0.2382(4) 0.1134(3) 0.2246(3) 0.0403(15) Uani 1 1 d . . . . .
H37 H 0.194783 0.109732 0.190505 0.048 Uiso 1 1 calc R . . . .
C36 C 0.2893(4) 0.1753(3) 0.2370(2) 0.0301(12) Uani 1 1 d . . . . .
N103 N 0.4904(4) 0.6380(3) 0.2729(2) 0.0535(15) Uani 1 1 d . . . . .
C56 C 0.6905(4) 0.2113(3) 0.4379(2) 0.0368(14) Uani 1 1 d . . . . .
O111 O 0.1397(4) 0.3365(4) 0.3968(3) 0.083(2) Uani 1 1 d . . . . .
C12 C 0.7960(4) 0.3634(4) 0.3277(2) 0.0397(14) Uani 1 1 d D . . . .
H12 H 0.788215 0.409821 0.308974 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3863(4) 0.4803(3) 0.3872(2) 0.0385(14) Uani 1 1 d . . . . .
H19 H 0.327888 0.493247 0.385473 0.046 Uiso 1 1 calc R . . . .
C82 C 0.6268(4) 0.4694(3) 0.2199(3) 0.0411(15) Uani 1 1 d . . . . .
H82A H 0.651949 0.491275 0.255602 0.062 Uiso 1 1 calc GR . . . .
H82B H 0.581180 0.499678 0.197450 0.062 Uiso 1 1 calc GR . . . .
H82C H 0.672913 0.462350 0.201583 0.062 Uiso 1 1 calc GR . . . .
C60 C 0.7274(4) 0.1737(3) 0.3561(2) 0.0369(14) Uani 1 1 d . . . . .
O32 O 0.6532(5) 0.1329(3) 0.1319(2) 0.081(2) Uani 1 1 d . . . . .
O25 O 0.0630(5) 0.1521(4) 0.4618(3) 0.093(2) Uani 1 1 d . . . . .
O121 O 0.6637(5) 0.0194(4) 0.3564(3) 0.095(2) Uani 1 1 d . . . . .
C39 C 0.3133(5) 0.0645(3) 0.3111(3) 0.0428(15) Uani 1 1 d . . . . .
H39 H 0.321386 0.026738 0.336223 0.051 Uiso 1 1 calc R . . . .
C79 C 0.5428(4) 0.3851(3) 0.1288(2) 0.0383(14) Uani 1 1 d . . . . .
H79 H 0.556142 0.431950 0.121739 0.046 Uiso 1 1 calc R . . . .
C77 C 0.4907(4) 0.2728(4) 0.0955(2) 0.0394(14) Uani 1 1 d . . . . .
H77 H 0.468022 0.242192 0.065505 0.047 Uiso 1 1 calc R . . . .
C52 C 0.4160(5) 0.2801(4) 0.4654(2) 0.0433(15) Uani 1 1 d D . . . .
H52 H 0.409731 0.231970 0.479085 0.052 Uiso 1 1 calc R . . . .
C53 C 0.5108(4) 0.3013(4) 0.4819(2) 0.0413(15) Uani 1 1 d . . . . .
H53A H 0.516000 0.352094 0.476287 0.050 Uiso 1 1 calc R . . . .
H53B H 0.537439 0.290767 0.521022 0.050 Uiso 1 1 calc R . . . .
C102 C 0.4535(5) 0.5839(4) 0.2432(3) 0.0475(16) Uani 1 1 d . . . . .
H102 H 0.416383 0.593182 0.207659 0.057 Uiso 1 1 calc R . . . .
O4 O 1.1091(4) 0.3782(5) 0.0452(3) 0.096(2) Uani 1 1 d . . . . .
C78 C 0.5087(5) 0.3394(4) 0.0857(2) 0.0464(17) Uani 1 1 d . . . . .
H78 H 0.498083 0.355267 0.049091 0.056 Uiso 1 1 calc R . . . .
C33 C 0.2991(5) 0.3334(3) 0.1519(2) 0.0412(15) Uani 1 1 d . . . . .
H33A H 0.238130 0.327928 0.128891 0.049 Uiso 1 1 calc R . . . .
H33B H 0.339262 0.322301 0.129443 0.049 Uiso 1 1 calc R . . . .
C38 C 0.2499(4) 0.0602(4) 0.2601(3) 0.0447(16) Uani 1 1 d . . . . .
H38 H 0.215270 0.019205 0.250752 0.054 Uiso 1 1 calc R . . . .
O26 O 0.0122(5) 0.1692(5) 0.3701(3) 0.115(3) Uani 1 1 d . . . . .
C18 C 0.4565(5) 0.5126(3) 0.4243(3) 0.0453(16) Uani 1 1 d . . . . .
H18 H 0.445638 0.547799 0.447909 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5407(4) 0.4946(3) 0.4272(2) 0.0396(14) Uani 1 1 d . . . . .
H17 H 0.587707 0.517262 0.452853 0.048 Uiso 1 1 calc R . . . .
N93 N 0.7654(4) 0.2909(4) 0.1169(2) 0.0583(17) Uani 1 1 d . . . . .
C22 C 0.2508(4) 0.3969(4) 0.3201(3) 0.0462(16) Uani 1 1 d . . . . .
H22A H 0.213143 0.365082 0.293620 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.228746 0.444706 0.312904 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.250789 0.383231 0.357182 0.069 Uiso 1 1 calc GR . . . .
C63 C 0.3589(5) 0.3314(4) 0.4867(3) 0.0524(18) Uani 1 1 d . . . . .
H63A H 0.363198 0.377955 0.471688 0.079 Uiso 1 1 calc GR . . . .
H63B H 0.379222 0.333257 0.526697 0.079 Uiso 1 1 calc GR . . . .
H63C H 0.297809 0.315729 0.475315 0.079 Uiso 1 1 calc GR . . . .
O2 O 1.0925(5) 0.4093(4) 0.1285(3) 0.094(2) Uani 1 1 d . . . . .
C73 C 0.4700(6) 0.0670(3) 0.2009(3) 0.060(2) Uani 1 1 d . . . . .
H73A H 0.408095 0.064004 0.201633 0.072 Uiso 1 1 calc R . . . .
H73B H 0.475192 0.043507 0.167295 0.072 Uiso 1 1 calc R . . . .
C32 C 0.3141(4) 0.4064(3) 0.1730(2) 0.0384(14) Uani 1 1 d D . . . .
H32 H 0.266507 0.420075 0.189746 0.046 Uiso 1 1 calc R . . . .
C62 C 0.7566(5) 0.1407(5) 0.2719(3) 0.059(2) Uani 1 1 d . . . . .
H62A H 0.774229 0.092314 0.281873 0.088 Uiso 1 1 calc GR . . . .
H62B H 0.808451 0.170827 0.281365 0.088 Uiso 1 1 calc GR . . . .
H62C H 0.728475 0.143468 0.232531 0.088 Uiso 1 1 calc GR . . . .
C58 C 0.8373(5) 0.1717(5) 0.4416(3) 0.061(2) Uani 1 1 d . . . . .
H58 H 0.896138 0.163120 0.462014 0.074 Uiso 1 1 calc R . . . .
C43 C 0.3176(5) 0.4577(4) 0.1288(3) 0.0472(16) Uani 1 1 d . . . . .
H43A H 0.331186 0.504259 0.144804 0.071 Uiso 1 1 calc GR . . . .
H43B H 0.260686 0.458713 0.101180 0.071 Uiso 1 1 calc GR . . . .
H43C H 0.363039 0.443378 0.111705 0.071 Uiso 1 1 calc GR . . . .
O35 O 0.7465(5) 0.0407(4) 0.1675(3) 0.113(3) Uani 1 1 d . . . . .
C59 C 0.8118(5) 0.1588(4) 0.3861(3) 0.0535(19) Uani 1 1 d . . . . .
H59 H 0.852260 0.139683 0.368697 0.064 Uiso 1 1 calc R . . . .
C92 C 0.7357(5) 0.2864(4) 0.1591(3) 0.0507(17) Uani 1 1 d . . . . .
H92 H 0.681492 0.262806 0.154112 0.061 Uiso 1 1 calc R . . . .
O3 O 1.0548(6) 0.3004(4) 0.0967(3) 0.109(3) Uani 1 1 d . . . . .
O24 O 0.0181(5) 0.0600(4) 0.4036(5) 0.132(4) Uani 1 1 d . . . . .
C57 C 0.7792(5) 0.1967(5) 0.4674(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.797888 0.204549 0.505767 0.067 Uiso 1 1 calc R . . . .
C23 C 0.8870(4) 0.3367(5) 0.3333(3) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.894970 0.291828 0.352450 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.929886 0.370394 0.354101 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.895598 0.330610 0.296865 0.086 Uiso 1 1 calc GR . . . .
C112 C 0.0900(5) 0.3308(5) 0.4269(4) 0.062(2) Uani 1 1 d . . . . .
H112 H 0.068425 0.285661 0.431741 0.074 Uiso 1 1 calc R . . . .
O5 O 0.9705(4) 0.3939(6) 0.0548(4) 0.129(4) Uani 1 1 d . . . . .
C83 C 0.4920(6) -0.0377(4) 0.2585(3) 0.061(2) Uani 1 1 d . . . . .
H83A H 0.536948 -0.059814 0.288160 0.091 Uiso 1 1 calc GR . . . .
H83B H 0.480807 -0.066721 0.225637 0.091 Uiso 1 1 calc GR . . . .
H83C H 0.437853 -0.032656 0.269538 0.091 Uiso 1 1 calc GR . . . .
C42 C 0.4345(6) 0.0834(4) 0.4146(3) 0.070(3) Uani 1 1 d . . . . .
H42A H 0.457738 0.039857 0.403863 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.376922 0.074569 0.420278 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.474584 0.100854 0.448533 0.106 Uiso 1 1 calc GR . . . .
C115 C 0.0050(5) 0.3731(5) 0.4852(3) 0.063(2) Uani 1 1 d . . . . .
H11A H -0.014563 0.324352 0.481862 0.095 Uiso 1 1 calc GR . . . .
H11B H -0.045693 0.403920 0.472109 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.034311 0.383603 0.523542 0.095 Uiso 1 1 calc GR . . . .
N123 N 0.7394(6) -0.0042(5) 0.4433(3) 0.085(3) Uani 1 1 d . . . . .
C72 C 0.5234(8) 0.0333(4) 0.2467(3) 0.074(3) Uani 1 1 d D . . . .
H72 H 0.582275 0.027061 0.240336 0.089 Uiso 1 1 calc R . . . .
C114 C 0.0977(6) 0.4533(5) 0.4492(4) 0.065(2) Uani 1 1 d . . . . .
H11D H 0.126946 0.470324 0.485988 0.098 Uiso 1 1 calc GR . . . .
H11E H 0.048576 0.484146 0.432036 0.098 Uiso 1 1 calc GR . . . .
H11F H 0.139471 0.452774 0.427133 0.098 Uiso 1 1 calc GR . . . .
C104 C 0.4731(8) 0.7100(5) 0.2539(4) 0.082(3) Uani 1 1 d . . . . .
H10A H 0.527976 0.732138 0.252425 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.448037 0.735860 0.279217 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.431631 0.710166 0.217372 0.123 Uiso 1 1 calc GR . . . .
O34 O 0.6143(7) 0.0219(5) 0.1022(5) 0.183(6) Uani 1 1 d . . . . .
O33 O 0.7255(8) 0.0716(6) 0.0793(4) 0.156(5) Uani 1 1 d . . . . .
C122 C 0.6668(8) 0.0188(6) 0.4035(5) 0.086(3) Uani 1 1 d . . . . .
H122 H 0.617401 0.034736 0.414190 0.104 Uiso 1 1 calc R . . . .
C94 C 0.7183(7) 0.2593(7) 0.0643(4) 0.090(3) Uani 1 1 d . . . . .
H94A H 0.728350 0.208772 0.065821 0.135 Uiso 1 1 calc GR . . . .
H94B H 0.739739 0.279487 0.035000 0.135 Uiso 1 1 calc GR . . . .
H94C H 0.655454 0.268610 0.056941 0.135 Uiso 1 1 calc GR . . . .
C105 C 0.5495(10) 0.6287(6) 0.3265(4) 0.117(5) Uani 1 1 d . . . . .
H10D H 0.517659 0.634851 0.354075 0.175 Uiso 1 1 calc GR . . . .
H10E H 0.596707 0.663254 0.332374 0.175 Uiso 1 1 calc GR . . . .
H10F H 0.574544 0.581601 0.329484 0.175 Uiso 1 1 calc GR . . . .
C95 C 0.8496(8) 0.3215(7) 0.1217(5) 0.103(4) Uani 1 1 d . . . . .
H95A H 0.876660 0.334764 0.159784 0.155 Uiso 1 1 calc GR . . . .
H95B H 0.842595 0.363126 0.098409 0.155 Uiso 1 1 calc GR . . . .
H95C H 0.887077 0.287653 0.110028 0.155 Uiso 1 1 calc GR . . . .
C125 C 0.8147(9) -0.0272(8) 0.4301(6) 0.129(6) Uani 1 1 d . . . . .
H12A H 0.810816 -0.077710 0.423591 0.193 Uiso 1 1 calc GR . . . .
H12B H 0.866425 -0.016874 0.460469 0.193 Uiso 1 1 calc GR . . . .
H12C H 0.819599 -0.003243 0.397084 0.193 Uiso 1 1 calc GR . . . .
C124 C 0.7311(14) -0.0055(12) 0.4970(5) 0.185(9) Uani 1 1 d . . . . .
H12D H 0.774540 0.025956 0.520112 0.278 Uiso 1 1 calc GR . . . .
H12E H 0.740841 -0.053070 0.511472 0.278 Uiso 1 1 calc GR . . . .
H12F H 0.672124 0.009900 0.496681 0.278 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 O22 1.972(4) . ?
Cu1 O82 1.973(3) . ?
Cu1 O81 2.305(4) . ?
Cu1 O11 1.987(4) . ?
Cu1 N14 1.922(4) . ?
Cu3 O42 1.956(3) . ?
Cu3 O62 1.967(4) . ?
Cu3 O51 1.993(4) . ?
Cu3 O41 2.287(4) . ?
Cu3 N54 1.905(4) . ?
Cu2 O42 1.947(4) . ?
Cu2 O22 1.973(3) . ?
Cu2 O31 1.957(4) . ?
Cu2 O21 2.323(4) . ?
Cu2 N34 1.923(4) . ?
Cu4 O62 1.991(3) . ?
Cu4 O82 1.970(4) . ?
Cu4 O61 2.297(4) . ?
Cu4 O71 1.964(4) . ?
Cu4 N74 1.924(5) . ?
Cl11 O14 1.415(5) . ?
Cl11 O15 1.429(6) . ?
Cl11 O12 1.429(6) . ?
Cl11 O13 1.418(5) . ?
Cl21 O23 1.440(6) . ?
Cl21 O25 1.392(6) . ?
Cl21 O26 1.430(7) . ?
Cl21 O24 1.354(7) . ?
Cl1 O4 1.420(7) . ?
Cl1 O2 1.399(6) . ?
Cl1 O3 1.402(8) . ?
Cl1 O5 1.401(7) . ?
Cl31 O32 1.408(6) . ?
Cl31 O35 1.392(6) . ?
Cl31 O34 1.373(9) . ?
Cl31 O33 1.430(11) . ?
O42 C41 1.347(6) . ?
O22 C21 1.340(6) . ?
O62 C61 1.358(6) . ?
O82 C81 1.345(6) . ?
O81 C80 1.364(6) . ?
O81 C82 1.454(7) . ?
O11 C12 1.464(7) . ?
O31 C32 1.452(7) . ?
O51 C52 1.459(7) . ?
O61 C60 1.366(7) . ?
O61 C62 1.427(8) . ?
O71 C72 1.470(9) . ?
O21 C20 1.358(7) . ?
O21 C22 1.447(7) . ?
O41 C40 1.369(7) . ?
O41 C42 1.423(8) . ?
N34 C35 1.276(7) . ?
N34 C33 1.477(8) . ?
N54 C55 1.279(8) . ?
N54 C53 1.478(8) . ?
O101 C102 1.227(9) . ?
N14 C15 1.257(7) . ?
N14 C13 1.480(7) . ?
N74 C75 1.243(8) . ?
N74 C73 1.512(8) . ?
C81 C80 1.415(8) . ?
C81 C76 1.397(7) . ?
C41 C40 1.410(8) . ?
C41 C36 1.398(8) . ?
C21 C20 1.423(8) . ?
C21 C16 1.401(7) . ?
C80 C79 1.384(8) . ?
C61 C56 1.401(8) . ?
C61 C60 1.409(9) . ?
C20 C19 1.397(8) . ?
C55 C56 1.434(9) . ?
C35 C36 1.432(8) . ?
C15 C16 1.455(8) . ?
N113 C112 1.324(11) . ?
N113 C115 1.449(9) . ?
N113 C114 1.433(10) . ?
C16 C17 1.407(8) . ?
C76 C75 1.463(8) . ?
C76 C77 1.410(8) . ?
O91 C92 1.223(8) . ?
C40 C39 1.370(8) . ?
C13 C12 1.525(9) . ?
C37 C36 1.422(8) . ?
C37 C38 1.341(10) . ?
N103 C102 1.322(9) . ?
N103 C104 1.461(10) . ?
N103 C105 1.437(10) . ?
C56 C57 1.430(9) . ?
O111 C112 1.248(10) . ?
C12 C23 1.503(10) . ?
C19 C18 1.392(9) . ?
C60 C59 1.377(9) . ?
O121 C122 1.184(12) . ?
C39 C38 1.409(9) . ?
C79 C78 1.393(9) . ?
C77 C78 1.345(10) . ?
C52 C53 1.503(9) . ?
C52 C63 1.535(10) . ?
C33 C32 1.494(9) . ?
C18 C17 1.363(10) . ?
N93 C92 1.290(9) . ?
N93 C94 1.471(11) . ?
N93 C95 1.435(13) . ?
C73 C72 1.396(11) . ?
C32 C43 1.506(9) . ?
C58 C59 1.380(10) . ?
C58 C57 1.358(11) . ?
C83 C72 1.507(11) . ?
N123 C122 1.381(13) . ?
N123 C125 1.399(13) . ?
N123 C124 1.409(14) . ?

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
O22 Cu1 O82 89.47(15) . . ?
O22 Cu1 O81 96.34(14) . . ?
O22 Cu1 O11 175.64(15) . . ?
O82 Cu1 O81 74.52(14) . . ?
O82 Cu1 O11 94.04(15) . . ?
O11 Cu1 O81 87.10(16) . . ?
N14 Cu1 O22 92.54(17) . . ?
N14 Cu1 O82 171.46(17) . . ?
N14 Cu1 O81 113.46(17) . . ?
N14 Cu1 O11 83.61(18) . . ?
O42 Cu3 O62 89.31(15) . . ?
O42 Cu3 O51 93.24(16) . . ?
O42 Cu3 O41 75.24(14) . . ?
O62 Cu3 O51 175.23(16) . . ?
O62 Cu3 O41 94.62(16) . . ?
O51 Cu3 O41 89.93(17) . . ?
N54 Cu3 O42 173.83(18) . . ?
N54 Cu3 O62 93.85(18) . . ?
N54 Cu3 O51 83.24(18) . . ?
N54 Cu3 O41 109.73(17) . . ?
O42 Cu2 O22 89.45(14) . . ?
O42 Cu2 O31 173.67(16) . . ?
O42 Cu2 O21 99.55(15) . . ?
O22 Cu2 O21 74.48(14) . . ?
O31 Cu2 O22 94.40(15) . . ?
O31 Cu2 O21 86.34(16) . . ?
N34 Cu2 O42 92.10(17) . . ?
N34 Cu2 O22 173.10(18) . . ?
N34 Cu2 O31 83.49(18) . . ?
N34 Cu2 O21 111.85(18) . . ?
O62 Cu4 O61 74.78(14) . . ?
O82 Cu4 O62 88.84(15) . . ?
O82 Cu4 O61 95.95(15) . . ?
O71 Cu4 O62 95.15(16) . . ?
O71 Cu4 O82 174.70(17) . . ?
O71 Cu4 O61 88.47(18) . . ?
N74 Cu4 O62 172.2(2) . . ?
N74 Cu4 O82 92.30(19) . . ?
N74 Cu4 O61 112.74(19) . . ?
N74 Cu4 O71 83.3(2) . . ?
O14 Cl11 O15 110.0(3) . . ?
O14 Cl11 O12 109.3(4) . . ?
O14 Cl11 O13 112.3(4) . . ?
O15 Cl11 O12 105.6(4) . . ?
O13 Cl11 O15 111.0(4) . . ?
O13 Cl11 O12 108.5(4) . . ?
O25 Cl21 O23 109.8(4) . . ?
O25 Cl21 O26 107.4(5) . . ?
O26 Cl21 O23 107.7(4) . . ?
O24 Cl21 O23 110.9(4) . . ?
O24 Cl21 O25 112.9(6) . . ?
O24 Cl21 O26 107.9(7) . . ?
O2 Cl1 O4 108.3(5) . . ?
O2 Cl1 O3 107.3(5) . . ?
O2 Cl1 O5 111.3(6) . . ?
O3 Cl1 O4 109.4(5) . . ?
O5 Cl1 O4 109.3(5) . . ?
O5 Cl1 O3 111.2(6) . . ?
O32 Cl31 O33 109.0(6) . . ?
O35 Cl31 O32 112.1(4) . . ?
O35 Cl31 O33 106.1(6) . . ?
O34 Cl31 O32 110.4(6) . . ?
O34 Cl31 O35 113.9(6) . . ?
O34 Cl31 O33 104.8(8) . . ?
Cu2 O42 Cu3 110.83(16) . . ?
C41 O42 Cu3 121.0(3) . . ?
C41 O42 Cu2 126.7(3) . . ?
Cu1 O22 Cu2 110.34(16) . . ?
C21 O22 Cu1 124.3(3) . . ?
C21 O22 Cu2 121.6(3) . . ?
Cu3 O62 Cu4 113.33(17) . . ?
C61 O62 Cu3 124.3(3) . . ?
C61 O62 Cu4 119.8(3) . . ?
Cu4 O82 Cu1 110.66(16) . . ?
C81 O82 Cu1 121.2(3) . . ?
C81 O82 Cu4 125.1(3) . . ?
C80 O81 Cu1 110.9(3) . . ?
C80 O81 C82 117.2(4) . . ?
C82 O81 Cu1 128.6(3) . . ?
C12 O11 Cu1 110.7(3) . . ?
C32 O31 Cu2 110.4(3) . . ?
C52 O51 Cu3 111.6(4) . . ?
C60 O61 Cu4 110.6(3) . . ?
C60 O61 C62 118.4(5) . . ?
C62 O61 Cu4 130.8(4) . . ?
C72 O71 Cu4 111.2(4) . . ?
C20 O21 Cu2 110.2(3) . . ?
C20 O21 C22 117.5(5) . . ?
C22 O21 Cu2 131.4(4) . . ?
C40 O41 Cu3 110.8(3) . . ?
C40 O41 C42 118.0(5) . . ?
C42 O41 Cu3 130.1(4) . . ?
C35 N34 Cu2 127.7(4) . . ?
C35 N34 C33 120.0(5) . . ?
C33 N34 Cu2 112.3(4) . . ?
C55 N54 Cu3 126.3(4) . . ?
C55 N54 C53 120.4(5) . . ?
C53 N54 Cu3 113.3(4) . . ?
C15 N14 Cu1 126.8(4) . . ?
C15 N14 C13 121.1(5) . . ?
C13 N14 Cu1 112.1(3) . . ?
C75 N74 Cu4 128.5(4) . . ?
C75 N74 C73 120.2(5) . . ?
C73 N74 Cu4 111.3(4) . . ?
O82 C81 C80 117.7(5) . . ?
O82 C81 C76 124.0(5) . . ?
C76 C81 C80 118.3(5) . . ?
O42 C41 C40 117.9(5) . . ?
O42 C41 C36 123.2(5) . . ?
C36 C41 C40 118.9(5) . . ?
O22 C21 C20 117.4(5) . . ?
O22 C21 C16 124.1(5) . . ?
C16 C21 C20 118.5(5) . . ?
O81 C80 C81 114.3(4) . . ?
O81 C80 C79 124.8(5) . . ?
C79 C80 C81 120.9(5) . . ?
O62 C61 C56 123.3(5) . . ?
O62 C61 C60 117.6(5) . . ?
C56 C61 C60 119.2(5) . . ?
O21 C20 C21 115.0(5) . . ?
O21 C20 C19 124.5(5) . . ?
C19 C20 C21 120.5(5) . . ?
N54 C55 C56 125.6(5) . . ?
N34 C35 C36 125.4(5) . . ?
N14 C15 C16 126.3(5) . . ?
C112 N113 C115 120.2(7) . . ?
C112 N113 C114 121.7(7) . . ?
C114 N113 C115 118.1(7) . . ?
C21 C16 C15 123.0(5) . . ?
C21 C16 C17 119.9(5) . . ?
C17 C16 C15 117.1(5) . . ?
C81 C76 C75 123.4(5) . . ?
C81 C76 C77 119.3(6) . . ?
C77 C76 C75 117.2(5) . . ?
O41 C40 C41 114.2(5) . . ?
O41 C40 C39 124.6(5) . . ?
C39 C40 C41 121.2(5) . . ?
N74 C75 C76 125.4(5) . . ?
N14 C13 C12 107.4(4) . . ?
C38 C37 C36 121.4(6) . . ?
C41 C36 C35 124.0(5) . . ?
C41 C36 C37 118.7(5) . . ?
C37 C36 C35 117.3(5) . . ?
C102 N103 C104 122.5(7) . . ?
C102 N103 C105 121.1(7) . . ?
C105 N103 C104 116.4(7) . . ?
C61 C56 C55 124.9(5) . . ?
C61 C56 C57 118.0(6) . . ?
C57 C56 C55 116.9(5) . . ?
O11 C12 C13 103.7(5) . . ?
O11 C12 C23 110.9(6) . . ?
C23 C12 C13 113.2(5) . . ?
C18 C19 C20 119.5(6) . . ?
O61 C60 C61 115.0(5) . . ?
O61 C60 C59 123.8(6) . . ?
C59 C60 C61 121.2(6) . . ?
C40 C39 C38 119.4(6) . . ?
C80 C79 C78 119.6(6) . . ?
C78 C77 C76 121.4(6) . . ?
O51 C52 C53 105.2(5) . . ?
O51 C52 C63 109.9(6) . . ?
C53 C52 C63 111.9(6) . . ?
N54 C53 C52 108.5(5) . . ?
O101 C102 N103 125.5(6) . . ?
C77 C78 C79 120.5(6) . . ?
N34 C33 C32 107.9(5) . . ?
C37 C38 C39 120.5(6) . . ?
C17 C18 C19 120.9(6) . . ?
C18 C17 C16 120.8(6) . . ?
C92 N93 C94 121.3(8) . . ?
C92 N93 C95 120.2(8) . . ?
C95 N93 C94 118.2(8) . . ?
C72 C73 N74 110.6(6) . . ?
O31 C32 C33 105.0(5) . . ?
O31 C32 C43 110.9(5) . . ?
C33 C32 C43 112.2(5) . . ?
C57 C58 C59 120.8(6) . . ?
C60 C59 C58 119.8(7) . . ?
O91 C92 N93 126.9(8) . . ?
C58 C57 C56 121.2(6) . . ?
O111 C112 N113 123.8(8) . . ?
C122 N123 C125 121.4(9) . . ?
C122 N123 C124 115.7(11) . . ?
C125 N123 C124 122.8(11) . . ?
O71 C72 C83 111.4(7) . . ?
C73 C72 O71 107.5(7) . . ?
C73 C72 C83 115.2(8) . . ?
O121 C122 N123 122.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
