# 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_nj-18
_database_code_depnum_ccdc_archive 'CCDC 2327438'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H75 Cu3 N15 O3, 4(Cl O4)'
_chemical_formula_sum            'C43 H75 Cl4 Cu3 N15 O19'
_chemical_formula_weight         1438.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H300 Cl16 Cu12 N48 O88 '
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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   18.3268(3)
_cell_length_b                   18.3268(3)
_cell_length_c                   18.3268(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6155.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10035
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.9970
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.835
_diffrn_reflns_theta_min         3.335
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  59.00   0.50   14.46    --    7.32-126.00  34.00  104
  2  ω    -42.00  15.00   0.50   14.46    --   -7.95 -77.00  60.00  114
  3  ω    -59.00 -34.00   0.50   14.46    --    7.32 -37.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106585000
_diffrn_orient_matrix_UB_12      -0.0321606000
_diffrn_orient_matrix_UB_13      -0.0187702000
_diffrn_orient_matrix_UB_21      0.0371041000
_diffrn_orient_matrix_UB_22      0.0077910000
_diffrn_orient_matrix_UB_23      0.0076416000
_diffrn_orient_matrix_UB_31      -0.0026290000
_diffrn_orient_matrix_UB_32      -0.0201012000
_diffrn_orient_matrix_UB_33      0.0329658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                4519
_reflns_number_total             5816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.048
_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)+(0.0479P)²+0.7243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O10(0.21667) O11(0.11667) O9(0.6) O8(0.4)
3.a Ternary CH refined with riding coordinates:
 N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4A), C3(H3)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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 0.75041(3) 0.34454(2) 0.37855(2) 0.02225(12) Uani 1 1 d . . . . .
Cl1 Cl 0.61176(5) 0.11176(5) 0.38824(5) 0.0240(3) Uani 1 3 d S T P . .
Cl2 Cl 0.56790(5) 0.56790(5) 0.56790(5) 0.0293(4) Uani 1 3 d S T P . .
Cl4 Cl 0.85521(8) 0.14479(8) 0.64479(8) 0.0513(6) Uani 1 3 d S T P . .
Cl3 Cl 0.95506(11) 0.54494(11) 0.45506(11) 0.0608(7) Uani 1 3 d S T P . .
O1 O 0.72555(14) 0.30907(14) 0.27898(14) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.59270(16) 0.15203(16) 0.45284(15) 0.0317(6) Uani 1 1 d . . . . .
N1 N 0.85645(18) 0.35860(17) 0.35334(18) 0.0257(7) Uani 1 1 d . . . . .
O2 O 0.65752(14) 0.15752(14) 0.34248(14) 0.0284(10) Uani 1 3 d S T P . .
O5 O 0.61332(17) 0.61332(17) 0.61332(17) 0.0429(13) Uani 1 3 d S T P . .
N3 N 0.79565(17) 0.33719(18) 0.47991(18) 0.0258(7) Uani 1 1 d . . . . .
O4 O 0.5944(2) 0.49421(17) 0.5714(2) 0.0453(8) Uani 1 1 d . . . . .
C1 C 0.75142(18) 0.25142(18) 0.24858(18) 0.0194(10) Uani 1 3 d S T P . .
N4 N 0.65018(18) 0.31210(19) 0.40998(18) 0.0289(7) Uani 1 1 d . . . . .
H4 H 0.649605 0.258855 0.398049 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8652(2) 0.3450(2) 0.4829(2) 0.0266(8) Uani 1 1 d . . . . .
N5 N 0.7171(2) 0.4620(2) 0.3654(2) 0.0351(8) Uani 1 1 d . . . . .
C2 C 0.8860(2) 0.3677(2) 0.2881(2) 0.0308(9) Uani 1 1 d . . . . .
H2 H 0.855186 0.370955 0.246534 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9017(2) 0.3545(2) 0.4116(2) 0.0262(8) Uani 1 1 d . . . . .
C7 C 0.9113(2) 0.3442(3) 0.5508(2) 0.0351(9) Uani 1 1 d . . . . .
H7A H 0.882096 0.360773 0.592377 0.053 Uiso 1 1 calc R U . . .
H7B H 0.953162 0.376884 0.544260 0.053 Uiso 1 1 calc R U . . .
H7C H 0.928792 0.294507 0.559923 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9772(2) 0.3577(2) 0.4009(2) 0.0344(10) Uani 1 1 d . . . . .
H4A H 1.008328 0.353326 0.442059 0.041 Uiso 1 1 calc R U . . .
N2 N 1.00703(19) 0.3666(2) 0.3355(2) 0.0384(9) Uani 1 1 d . . . . .
C3 C 0.9612(2) 0.3727(2) 0.2792(2) 0.0335(10) Uani 1 1 d . . . . .
H3 H 0.980541 0.380730 0.231744 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6300(2) 0.3143(3) 0.4882(2) 0.0366(10) Uani 1 1 d . . . . .
H10A H 0.583035 0.288428 0.495098 0.044 Uiso 1 1 calc R U . . .
H10B H 0.623019 0.365649 0.503298 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6874(2) 0.2795(3) 0.5360(2) 0.0355(10) Uani 1 1 d . . . . .
H9A H 0.702613 0.232711 0.513673 0.043 Uiso 1 1 calc R U . . .
H9B H 0.665429 0.268248 0.584105 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7545(3) 0.3266(3) 0.5477(2) 0.0361(10) Uani 1 1 d . . . . .
H8A H 0.739350 0.374698 0.567032 0.043 Uiso 1 1 calc R U . . .
H8B H 0.786475 0.303230 0.584456 0.043 Uiso 1 1 calc R U . . .
O6 O 1.0018(3) 0.4982(3) 0.5018(3) 0.068(2) Uani 1 3 d S T P . .
C11 C 0.5898(2) 0.3427(3) 0.3643(3) 0.0384(11) Uani 1 1 d . . . . .
H11A H 0.542995 0.321224 0.380829 0.046 Uiso 1 1 calc R U . . .
H11B H 0.597449 0.327573 0.313016 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7694(3) 0.5024(3) 0.3181(3) 0.0464(12) Uani 1 1 d . . . . .
H14A H 0.816547 0.506445 0.343064 0.070 Uiso 1 1 calc R U . . .
H14B H 0.750295 0.551305 0.308087 0.070 Uiso 1 1 calc R U . . .
H14C H 0.775885 0.476002 0.272036 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5836(3) 0.4253(3) 0.3671(3) 0.0494(14) Uani 1 1 d . . . . .
H12A H 0.537000 0.439719 0.343987 0.059 Uiso 1 1 calc R U . . .
H12B H 0.581421 0.440463 0.418915 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7155(3) 0.4990(3) 0.4373(3) 0.0451(12) Uani 1 1 d . . . . .
H15A H 0.678806 0.475809 0.468546 0.068 Uiso 1 1 calc R U . . .
H15B H 0.703098 0.550594 0.430569 0.068 Uiso 1 1 calc R U . . .
H15C H 0.763575 0.495148 0.460458 0.068 Uiso 1 1 calc R U . . .
O7 O 0.8827(3) 0.5358(5) 0.4759(3) 0.125(3) Uani 1 1 d . . . . .
C13 C 0.6447(3) 0.4664(3) 0.3305(3) 0.0470(12) Uani 1 1 d . . . . .
H13A H 0.649214 0.448269 0.279864 0.056 Uiso 1 1 calc R U . . .
H13B H 0.630524 0.518507 0.327732 0.056 Uiso 1 1 calc R U . . .
O10 O 0.8082(5) 0.1918(5) 0.6918(5) 0.112(5) Uani 0.65 3 d S T P . .
O11 O 0.9046(10) 0.0954(10) 0.5954(10) 0.164(18) Uani 0.35 3 d S T P . .
O9 O 0.8184(7) 0.1685(6) 0.5872(5) 0.105(4) Uani 0.6 1 d . . P . .
O8 O 0.8913(11) 0.1858(9) 0.5899(8) 0.107(5) Uani 0.4 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.990(2) . ?
Cu1 N1 2.014(3) . ?
Cu1 N3 2.039(3) . ?
Cu1 N4 2.015(3) . ?
Cu1 N5 2.250(4) . ?
Cl1 O3 1.438(3) 11_556 ?
Cl1 O3 1.438(3) 8_645 ?
Cl1 O3 1.438(3) . ?
Cl1 O2 1.452(5) . ?
Cl2 O5 1.442(6) . ?
Cl2 O4 1.437(3) . ?
Cl2 O4 1.437(3) 9 ?
Cl2 O4 1.437(3) 5 ?
Cl4 O10 1.493(15) . ?
Cl4 O11 1.57(3) . ?
Cl4 O9 1.326(7) 7_665 ?
Cl4 O9 1.326(7) . ?
Cl4 O9 1.326(7) 10_646 ?
Cl4 O8 1.418(14) 10_646 ?
Cl4 O8 1.418(14) 7_665 ?
Cl4 O8 1.418(14) . ?
Cl3 O6 1.485(9) . ?
Cl3 O7 1.391(5) 6_566 ?
Cl3 O7 1.391(5) . ?
Cl3 O7 1.391(5) 12_664 ?
O1 C1 1.285(2) . ?
N1 C2 1.323(5) . ?
N1 C5 1.354(5) . ?
N3 C6 1.284(5) . ?
N3 C8 1.466(5) . ?
N4 H4 1.0000 . ?
N4 C10 1.481(5) . ?
N4 C11 1.497(6) . ?
C6 C5 1.478(6) . ?
C6 C7 1.504(6) . ?
N5 C14 1.490(6) . ?
N5 C15 1.484(6) . ?
N5 C13 1.476(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C5 C4 1.398(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9500 . ?
C4 N2 1.326(6) . ?
N2 C3 1.336(6) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.511(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.519(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O11 O8 1.68(2) 7_665 ?
O11 O8 1.68(2) 10_646 ?
O11 O8 1.68(2) . ?
O9 O8 1.37(2) . ?
O9 O8 1.496(17) 10_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 93.00(12) . . ?
O1 Cu1 N3 155.11(12) . . ?
O1 Cu1 N4 87.54(12) . . ?
O1 Cu1 N5 98.74(12) . . ?
N1 Cu1 N3 79.92(13) . . ?
N1 Cu1 N4 169.43(13) . . ?
N1 Cu1 N5 96.59(13) . . ?
N3 Cu1 N5 105.74(13) . . ?
N4 Cu1 N3 95.22(13) . . ?
N4 Cu1 N5 93.76(14) . . ?
O3 Cl1 O3 110.31(12) 11_556 . ?
O3 Cl1 O3 110.31(12) 8_645 . ?
O3 Cl1 O3 110.31(12) 8_645 11_556 ?
O3 Cl1 O2 108.62(13) 11_556 . ?
O3 Cl1 O2 108.62(13) . . ?
O3 Cl1 O2 108.62(13) 8_645 . ?
O4 Cl2 O5 108.74(17) 5 . ?
O4 Cl2 O5 108.74(17) . . ?
O4 Cl2 O5 108.74(17) 9 . ?
O4 Cl2 O4 110.19(16) 5 . ?
O4 Cl2 O4 110.19(16) 9 . ?
O4 Cl2 O4 110.19(16) 9 5 ?
O10 Cl4 O11 180.0(6) . . ?
O9 Cl4 O10 88.7(5) 10_646 . ?
O9 Cl4 O10 88.7(5) 7_665 . ?
O9 Cl4 O10 88.7(5) . . ?
O9 Cl4 O11 91.3(5) . . ?
O9 Cl4 O11 91.3(5) 10_646 . ?
O9 Cl4 O11 91.3(5) 7_665 . ?
O9 Cl4 O9 119.95(4) . 10_646 ?
O9 Cl4 O9 119.95(4) 7_665 10_646 ?
O9 Cl4 O9 119.95(4) 7_665 . ?
O9 Cl4 O8 159.2(9) 7_665 10_646 ?
O9 Cl4 O8 59.9(8) 10_646 10_646 ?
O9 Cl4 O8 59.9(8) 7_665 7_665 ?
O9 Cl4 O8 159.2(9) 10_646 . ?
O9 Cl4 O8 59.9(8) . . ?
O9 Cl4 O8 66.0(8) . 10_646 ?
O9 Cl4 O8 159.2(9) . 7_665 ?
O9 Cl4 O8 66.0(8) 7_665 . ?
O9 Cl4 O8 66.0(8) 10_646 7_665 ?
O8 Cl4 O10 111.9(7) 7_665 . ?
O8 Cl4 O10 111.9(7) . . ?
O8 Cl4 O10 111.9(7) 10_646 . ?
O8 Cl4 O11 68.1(7) 10_646 . ?
O8 Cl4 O11 68.1(7) 7_665 . ?
O8 Cl4 O11 68.1(7) . . ?
O8 Cl4 O8 107.0(8) 10_646 . ?
O8 Cl4 O8 107.0(8) 10_646 7_665 ?
O8 Cl4 O8 107.0(8) 7_665 . ?
O7 Cl3 O6 108.8(3) 12_664 . ?
O7 Cl3 O6 108.8(3) . . ?
O7 Cl3 O6 108.8(3) 6_566 . ?
O7 Cl3 O7 110.1(3) . 12_664 ?
O7 Cl3 O7 110.1(3) 6_566 12_664 ?
O7 Cl3 O7 110.1(3) . 6_566 ?
C1 O1 Cu1 125.56(18) . . ?
C2 N1 Cu1 128.2(3) . . ?
C2 N1 C5 118.0(3) . . ?
C5 N1 Cu1 113.8(3) . . ?
C6 N3 Cu1 115.8(3) . . ?
C6 N3 C8 119.3(4) . . ?
C8 N3 Cu1 124.9(3) . . ?
O1 C1 O1 119.987(12) 8_645 11_556 ?
O1 C1 O1 119.985(12) 11_556 . ?
O1 C1 O1 119.988(12) 8_645 . ?
Cu1 N4 H4 103.6 . . ?
C10 N4 Cu1 119.8(3) . . ?
C10 N4 H4 103.6 . . ?
C10 N4 C11 110.2(3) . . ?
C11 N4 Cu1 113.8(3) . . ?
C11 N4 H4 103.6 . . ?
N3 C6 C5 115.1(4) . . ?
N3 C6 C7 126.3(4) . . ?
C5 C6 C7 118.5(3) . . ?
C14 N5 Cu1 111.3(3) . . ?
C15 N5 Cu1 110.4(3) . . ?
C15 N5 C14 107.6(4) . . ?
C13 N5 Cu1 110.1(3) . . ?
C13 N5 C14 107.4(4) . . ?
C13 N5 C15 110.0(4) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
N1 C5 C6 115.2(3) . . ?
N1 C5 C4 119.5(4) . . ?
C4 C5 C6 125.2(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C4 H4A 118.6 . . ?
N2 C4 C5 122.7(4) . . ?
N2 C4 H4A 118.6 . . ?
C4 N2 C3 116.7(4) . . ?
C2 C3 H3 119.1 . . ?
N2 C3 C2 121.7(4) . . ?
N2 C3 H3 119.1 . . ?
N4 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
N4 C10 C9 112.1(4) . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C10 C9 C8 114.0(4) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
N3 C8 C9 111.9(3) . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
N4 C11 C12 114.1(4) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.4(4) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C13 C12 116.6(4) . . ?
N5 C13 H13A 108.1 . . ?
N5 C13 H13B 108.1 . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
Cl4 O11 O8 51.7(10) . . ?
Cl4 O11 O8 51.7(10) . 10_646 ?
Cl4 O11 O8 51.7(10) . 7_665 ?
O8 O11 O8 85.6(14) 7_665 . ?
O8 O11 O8 85.6(14) 10_646 . ?
O8 O11 O8 85.6(14) 7_665 10_646 ?
Cl4 O9 O8 63.4(7) . . ?
Cl4 O9 O8 60.0(8) . 10_646 ?
O8 O9 O8 105.2(15) . 10_646 ?
Cl4 O8 O11 60.2(11) . . ?
Cl4 O8 O9 54.0(6) . 7_665 ?
O9 O8 Cl4 56.7(7) . . ?
O9 O8 O11 81.6(10) 7_665 . ?
O9 O8 O11 85.2(11) . . ?
O9 O8 O9 106.2(12) . 7_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O1 165.8(3) . . . 8_645 ?
Cu1 O1 C1 O1 -16.5(7) . . . 11_556 ?
Cu1 N1 C2 C3 -176.3(3) . . . . ?
Cu1 N1 C5 C6 -3.4(4) . . . . ?
Cu1 N1 C5 C4 175.1(3) . . . . ?
Cu1 N3 C6 C5 -2.8(5) . . . . ?
Cu1 N3 C6 C7 178.0(3) . . . . ?
Cu1 N3 C8 C9 33.7(5) . . . . ?
Cu1 N4 C10 C9 -48.6(5) . . . . ?
Cu1 N4 C11 C12 -62.7(5) . . . . ?
Cu1 N5 C13 C12 55.2(5) . . . . ?
Cl4 O11 O8 O9 53.2(6) . . . 7_665 ?
Cl4 O11 O8 O9 -54.0(6) . . . . ?
Cl4 O9 O8 O11 57.2(9) . . . . ?
Cl4 O9 O8 O9 -22.6(10) . . . 7_665 ?
N1 C2 C3 N2 1.8(7) . . . . ?
N1 C5 C4 N2 1.8(6) . . . . ?
N3 C6 C5 N1 4.2(5) . . . . ?
N3 C6 C5 C4 -174.3(4) . . . . ?
N4 C10 C9 C8 76.1(5) . . . . ?
N4 C11 C12 C13 69.5(6) . . . . ?
C6 N3 C8 C9 -148.7(4) . . . . ?
C6 C5 C4 N2 -179.8(4) . . . . ?
C2 N1 C5 C6 179.5(3) . . . . ?
C2 N1 C5 C4 -2.0(6) . . . . ?
C5 N1 C2 C3 0.3(6) . . . . ?
C5 C4 N2 C3 0.2(6) . . . . ?
C7 C6 C5 N1 -176.6(4) . . . . ?
C7 C6 C5 C4 5.0(6) . . . . ?
C4 N2 C3 C2 -2.0(6) . . . . ?
C10 N4 C11 C12 75.2(5) . . . . ?
C10 C9 C8 N3 -66.3(5) . . . . ?
C8 N3 C6 C5 179.4(4) . . . . ?
C8 N3 C6 C7 0.2(6) . . . . ?
C11 N4 C10 C9 176.3(4) . . . . ?
C11 C12 C13 N5 -68.3(6) . . . . ?
C14 N5 C13 C12 176.6(4) . . . . ?
C15 N5 C13 C12 -66.6(6) . . . . ?
O10 Cl4 O9 O8 -114.7(8) . . . 10_646 ?
O10 Cl4 O9 O8 116.4(9) . . . . ?
O10 Cl4 O8 O11 180.000(4) . . . . ?
O10 Cl4 O8 O9 78.1(7) . . . 7_665 ?
O10 Cl4 O8 O9 -74.8(8) . . . . ?
O11 Cl4 O9 O8 -63.6(9) . . . . ?
O11 Cl4 O9 O8 65.3(8) . . . 10_646 ?
O11 Cl4 O8 O9 105.2(8) . . . . ?
O11 Cl4 O8 O9 -101.9(7) . . . 7_665 ?
O9 Cl4 O11 O8 56.7(8) 10_646 . . 10_646 ?
O9 Cl4 O11 O8 -63.3(8) . . . 10_646 ?
O9 Cl4 O11 O8 176.7(8) 7_665 . . 10_646 ?
O9 Cl4 O11 O8 -63.4(9) 7_665 . . . ?
O9 Cl4 O11 O8 56.7(9) 7_665 . . 7_665 ?
O9 Cl4 O11 O8 -63.3(9) 10_646 . . 7_665 ?
O9 Cl4 O11 O8 56.7(9) . . . . ?
O9 Cl4 O11 O8 176.6(9) 10_646 . . . ?
O9 Cl4 O11 O8 176.7(9) . . . 7_665 ?
O9 Cl4 O9 O8 -27.1(14) 10_646 . . 10_646 ?
O9 Cl4 O9 O8 28.7(15) 7_665 . . . ?
O9 Cl4 O9 O8 -155.9(10) 10_646 . . . ?
O9 Cl4 O9 O8 157.6(10) 7_665 . . 10_646 ?
O9 Cl4 O8 O11 101.9(7) 7_665 . . . ?
O9 Cl4 O8 O11 -105.2(8) . . . . ?
O9 Cl4 O8 O11 -9(2) 10_646 . . . ?
O9 Cl4 O8 O9 -152.9(13) 7_665 . . . ?
O9 Cl4 O8 O9 -111(2) 10_646 . . 7_665 ?
O9 Cl4 O8 O9 96(2) 10_646 . . . ?
O9 Cl4 O8 O9 152.9(13) . . . 7_665 ?
O8 Cl4 O11 O8 -120.001(2) 7_665 . . . ?
O8 Cl4 O11 O8 119.999(3) 10_646 . . . ?
O8 Cl4 O11 O8 -120.000(4) 10_646 . . 7_665 ?
O8 Cl4 O11 O8 -119.999(1) . . . 10_646 ?
O8 Cl4 O11 O8 120.001(5) . . . 7_665 ?
O8 Cl4 O11 O8 120.000(1) 7_665 . . 10_646 ?
O8 Cl4 O9 O8 -128.9(16) 10_646 . . . ?
O8 Cl4 O9 O8 74(3) 7_665 . . 10_646 ?
O8 Cl4 O9 O8 128.9(16) . . . 10_646 ?
O8 Cl4 O9 O8 -55(3) 7_665 . . . ?
O8 Cl4 O8 O11 57.2(8) 7_665 . . . ?
O8 Cl4 O8 O11 -57.2(8) 10_646 . . . ?
O8 Cl4 O8 O9 -159.1(8) 10_646 . . 7_665 ?
O8 Cl4 O8 O9 -44.8(13) 7_665 . . 7_665 ?
O8 Cl4 O8 O9 48.0(14) 10_646 . . . ?
O8 Cl4 O8 O9 162.3(8) 7_665 . . . ?
O8 O11 O8 Cl4 43.0(6) 10_646 . . . ?
O8 O11 O8 Cl4 -43.0(6) 7_665 . . . ?
O8 O11 O8 O9 -97.0(7) 7_665 . . . ?
O8 O11 O8 O9 96.2(7) 10_646 . . 7_665 ?
O8 O11 O8 O9 10.2(9) 7_665 . . 7_665 ?
O8 O11 O8 O9 -11.1(10) 10_646 . . . ?
O8 O9 O8 Cl4 -44.3(10) 10_646 . . . ?
O8 O9 O8 O11 12.9(13) 10_646 . . . ?
O8 O9 O8 O9 -66.9(17) 10_646 . . 7_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.209 0.209 0.209 132.5 14.9 '1.5 water'
2 0.291 0.791 0.709 132.5 14.8 '1.5 water'
3 0.709 0.291 0.791 132.5 15.0 '1.5 water'
4 0.791 0.709 0.291 132.5 14.4 '1.5 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_complex-2I
_database_code_depnum_ccdc_archive 'CCDC 2327439'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Cl2 Cu2 N10 O12'
_chemical_formula_weight         944.81

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1603(10)
_cell_length_b                   14.4352(12)
_cell_length_c                   23.543(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.676(3)
_cell_angle_gamma                90
_cell_volume                     4015.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    493
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.22

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46611
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8224
_reflns_number_gt                5673
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'

_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)+(0.0479P)²+10.3002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     521
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.67755(4) 0.45986(3) 0.33796(2) 0.02539(14) Uani 1 1 d . . . . .
Cu2 Cu 0.31449(4) 0.51219(4) 0.16469(2) 0.02735(15) Uani 1 1 d . . . . .
O1 O 0.5383(3) 0.5154(2) 0.24237(13) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.5279(2) 0.40027(19) 0.30416(13) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.3822(2) 0.4281(2) 0.22904(14) 0.0321(7) Uani 1 1 d . . . . .
N1A N 0.6004(3) 0.5440(2) 0.38550(15) 0.0270(8) Uani 1 1 d . . . . .
N2A N 0.5107(3) 0.6785(3) 0.44614(18) 0.0380(10) Uani 1 1 d . . . . .
N3A N 0.7882(3) 0.5683(2) 0.35261(15) 0.0267(8) Uani 1 1 d . . . . .
N4A N 0.7445(3) 0.3949(3) 0.27756(16) 0.0324(9) Uani 1 1 d D . . . .
N5A N 0.7508(3) 0.3570(3) 0.40873(16) 0.0313(9) Uani 1 1 d . . . . .
N1B N 0.2243(3) 0.5700(3) 0.21825(16) 0.0291(8) Uani 1 1 d . . . . .
N2B N 0.1027(4) 0.6729(3) 0.2823(2) 0.0445(11) Uani 1 1 d . . . . .
N3B N 0.2518(3) 0.6266(3) 0.11829(17) 0.0340(9) Uani 1 1 d . . . . .
N4B N 0.43586(2) 0.48601(2) 0.12103(2) 0.0381(10) Uani 1 1 d D . . . .
N5B N 0.1909(3) 0.4059(3) 0.11778(19) 0.0436(11) Uani 1 1 d . . . . .
C1 C 0.4830(4) 0.4492(3) 0.25819(19) 0.0273(10) Uani 1 1 d . . . . .
C2A C 0.5016(4) 0.5318(3) 0.3999(2) 0.0330(10) Uani 1 1 d . . . . .
H2A H 0.460282 0.476200 0.389083 0.040 Uiso 1 1 calc R U . . .
C3A C 0.4590(4) 0.5989(4) 0.4303(2) 0.0395(12) Uani 1 1 d . . . . .
H3A H 0.389073 0.587384 0.440448 0.047 Uiso 1 1 calc R U . . .
C4A C 0.6082(4) 0.6908(3) 0.4316(2) 0.0347(11) Uani 1 1 d . . . . .
H4A H 0.647835 0.747294 0.442077 0.042 Uiso 1 1 calc R U . . .
C5A C 0.6550(4) 0.6249(3) 0.40169(18) 0.0278(10) Uani 1 1 d . . . . .
C6A C 0.7631(4) 0.6350(3) 0.38345(19) 0.0301(10) Uani 1 1 d . . . . .
C7A C 0.8322(5) 0.7203(4) 0.4008(2) 0.0459(13) Uani 1 1 d . . . . .
H7A1 H 0.909091 0.709998 0.395963 0.069 Uiso 1 1 calc R U . . .
H7A2 H 0.835211 0.734749 0.441855 0.069 Uiso 1 1 calc R U . . .
H7A3 H 0.797667 0.772203 0.376129 0.069 Uiso 1 1 calc R U . . .
C8A C 0.8905(4) 0.5721(4) 0.3301(2) 0.0379(11) Uani 1 1 d . . . . .
H8A1 H 0.953356 0.540873 0.357910 0.046 Uiso 1 1 calc R U . . .
H8A2 H 0.912296 0.637589 0.326662 0.046 Uiso 1 1 calc R U . . .
C9A C 0.8719(4) 0.5255(4) 0.2705(2) 0.0407(12) Uani 1 1 d . . . . .
H9A1 H 0.802894 0.551819 0.244544 0.049 Uiso 1 1 calc R U . . .
H9A2 H 0.936571 0.540564 0.253360 0.049 Uiso 1 1 calc R U . . .
C10A C 0.8595(4) 0.4223(4) 0.2718(2) 0.0403(12) Uani 1 1 d . . . . .
H10A H 0.873380 0.395589 0.235393 0.048 Uiso 1 1 calc R U . . .
H10B H 0.916974 0.396704 0.305128 0.048 Uiso 1 1 calc R U . . .
C11A C 0.7304(4) 0.2924(3) 0.2766(2) 0.0417(12) Uani 1 1 d . . . . .
H11A H 0.759622 0.266689 0.244055 0.050 Uiso 1 1 calc R U . . .
H11B H 0.648688 0.277651 0.268806 0.050 Uiso 1 1 calc R U . . .
C12A C 0.7906(5) 0.2456(3) 0.3329(2) 0.0452(13) Uani 1 1 d . . . . .
H12A H 0.792125 0.178050 0.325755 0.054 Uiso 1 1 calc R U . . .
H12B H 0.869990 0.267455 0.343297 0.054 Uiso 1 1 calc R U . . .
C13A C 0.7395(5) 0.2615(3) 0.3847(2) 0.0427(12) Uani 1 1 d . . . . .
H13A H 0.658026 0.245764 0.372980 0.051 Uiso 1 1 calc R U . . .
H13B H 0.775509 0.218218 0.416235 0.051 Uiso 1 1 calc R U . . .
C14A C 0.6878(4) 0.3604(3) 0.4552(2) 0.0374(11) Uani 1 1 d . . . . .
H14A H 0.716773 0.312619 0.484494 0.056 Uiso 1 1 calc R U . . .
H14B H 0.607197 0.349431 0.438144 0.056 Uiso 1 1 calc R U . . .
H14C H 0.697533 0.421529 0.473893 0.056 Uiso 1 1 calc R U . . .
C15A C 0.8710(4) 0.3777(4) 0.4357(2) 0.0405(12) Uani 1 1 d . . . . .
H15A H 0.877161 0.440094 0.452557 0.061 Uiso 1 1 calc R U . . .
H15B H 0.914898 0.374402 0.405789 0.061 Uiso 1 1 calc R U . . .
H15C H 0.900418 0.332390 0.466504 0.061 Uiso 1 1 calc R U . . .
C2B C 0.2213(4) 0.5458(3) 0.2721(2) 0.0360(11) Uani 1 1 d . . . . .
H2B H 0.261127 0.492192 0.289217 0.043 Uiso 1 1 calc R U . . .
C3B C 0.1614(4) 0.5971(4) 0.3034(2) 0.0449(13) Uani 1 1 d . . . . .
H3B H 0.161650 0.577842 0.341980 0.054 Uiso 1 1 calc R U . . .
C4B C 0.1046(4) 0.6962(3) 0.2283(2) 0.0427(13) Uani 1 1 d . . . . .
H4B H 0.063342 0.749247 0.211412 0.051 Uiso 1 1 calc R U . . .
C5B C 0.1650(4) 0.6458(3) 0.1952(2) 0.0327(10) Uani 1 1 d . . . . .
C6B C 0.1767(4) 0.6713(3) 0.1361(2) 0.0384(12) Uani 1 1 d . . . . .
C7B C 0.1016(6) 0.7449(5) 0.1032(3) 0.074(2) Uani 1 1 d . . . . .
H7B1 H 0.135406 0.770246 0.072685 0.112 Uiso 1 1 calc R U . . .
H7B2 H 0.092604 0.794570 0.130202 0.112 Uiso 1 1 calc R U . . .
H7B3 H 0.027307 0.718379 0.085292 0.112 Uiso 1 1 calc R U . . .
C8B C 0.2814(4) 0.6523(4) 0.0629(2) 0.0445(13) Uani 1 1 d . . . . .
H8B1 H 0.262013 0.718171 0.053852 0.053 Uiso 1 1 calc R U . . .
H8B2 H 0.237099 0.614100 0.030591 0.053 Uiso 1 1 calc R U . . .
C9B C 0.4062(4) 0.6377(4) 0.0678(2) 0.0470(13) Uani 1 1 d . . . . .
H9B1 H 0.427754 0.669940 0.034961 0.056 Uiso 1 1 calc R U . . .
H9B2 H 0.449137 0.666497 0.104562 0.056 Uiso 1 1 calc R U . . .
C10B C 0.4405(5) 0.5375(4) 0.0673(2) 0.0512(15) Uani 1 1 d . . . . .
H10C H 0.390295 0.506553 0.033412 0.061 Uiso 1 1 calc R U . . .
H10D H 0.518696 0.534443 0.061836 0.061 Uiso 1 1 calc R U . . .
C11B C 0.4540(4) 0.3855(4) 0.1130(2) 0.0510(15) Uani 1 1 d . . . . .
H11C H 0.478342 0.356093 0.151988 0.061 Uiso 1 1 calc R U . . .
H11D H 0.515980 0.377849 0.092743 0.061 Uiso 1 1 calc R U . . .
C12B C 0.3502(5) 0.3357(4) 0.0786(3) 0.0643(19) Uani 1 1 d . . . . .
H12C H 0.373720 0.274233 0.066940 0.077 Uiso 1 1 calc R U . . .
H12D H 0.319256 0.371097 0.042320 0.077 Uiso 1 1 calc R U . . .
C13B C 0.2566(5) 0.3216(4) 0.1100(3) 0.0613(18) Uani 1 1 d . . . . .
H13C H 0.203192 0.274966 0.088201 0.074 Uiso 1 1 calc R U . . .
H13D H 0.290179 0.295324 0.149151 0.074 Uiso 1 1 calc R U . . .
C14B C 0.1185(5) 0.4350(4) 0.0606(2) 0.0543(15) Uani 1 1 d . . . . .
H14D H 0.068937 0.383654 0.043535 0.081 Uiso 1 1 calc R U . . .
H14E H 0.166391 0.452434 0.034224 0.081 Uiso 1 1 calc R U . . .
H14F H 0.072303 0.488245 0.066422 0.081 Uiso 1 1 calc R U . . .
C15B C 0.1162(5) 0.3820(4) 0.1569(3) 0.0592(17) Uani 1 1 d . . . . .
H15D H 0.069105 0.435603 0.160818 0.089 Uiso 1 1 calc R U . . .
H15E H 0.162407 0.364731 0.195443 0.089 Uiso 1 1 calc R U . . .
H15F H 0.067529 0.329805 0.140329 0.089 Uiso 1 1 calc R U . . .
H4C H 0.696(3) 0.419(3) 0.2460(14) 0.049(15) Uiso 1 1 d D . . . .
H4D H 0.49215(2) 0.50627(2) 0.15046(2) 0.033(13) Uiso 1 1 d D . . . .
Cl1 Cl 0.82199(11) 0.57143(10) 0.56695(6) 0.0479(3) Uani 1 1 d . . . . .
O101 O 0.8701(4) 0.6161(3) 0.62018(18) 0.0753(13) Uani 1 1 d . . . . .
O102 O 0.8506(4) 0.6217(4) 0.52009(19) 0.0875(16) Uani 1 1 d . . . . .
O103 O 0.7024(3) 0.5660(3) 0.5548(2) 0.0835(15) Uani 1 1 d . . . . .
O104 O 0.8687(4) 0.4810(3) 0.56784(18) 0.0721(13) Uani 1 1 d . . . . .
Cl2 Cl 0.70728(12) 0.99325(9) 0.39528(6) 0.0492(3) Uani 1 1 d . . . . .
O201 O 0.6122(3) 1.0452(3) 0.36425(17) 0.0569(10) Uani 1 1 d . . . . .
O202 O 0.6705(5) 0.9098(3) 0.4163(3) 0.0990(18) Uani 1 1 d . . . . .
O203 O 0.7838(3) 0.9735(3) 0.35835(17) 0.0708(13) Uani 1 1 d . . . . .
O204 O 0.7686(5) 1.0461(3) 0.44420(19) 0.0854(16) Uani 1 1 d . . . . .
O100 O 0.5510(8) 0.6954(4) 0.2748(3) 0.141(3) Uani 1 1 d D . . . .
H100 H 0.554317 0.638443 0.268196 0.169 Uiso 1 1 calc R U . . .
C100 C 0.4588(7) 0.7255(8) 0.2486(5) 0.132(4) Uani 1 1 d D . . . .
H10E H 0.400507 0.704703 0.268201 0.198 Uiso 1 1 calc R U . . .
H10F H 0.441060 0.702584 0.208309 0.198 Uiso 1 1 calc R U . . .
H10G H 0.461138 0.793385 0.248437 0.198 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 O2 2.000(3) . ?
Cu1 N1A 2.027(4) . ?
Cu1 N4A 2.027(4) . ?
Cu1 N3A 2.040(3) . ?
Cu1 N5A 2.252(4) . ?
Cu2 O3 1.964(3) . ?
Cu2 N4B 2.0237(6) . ?
Cu2 N3B 2.027(4) . ?
Cu2 N1B 2.036(4) . ?
Cu2 N5B 2.247(4) . ?
O1 C1 1.275(5) . ?
O2 C1 1.300(5) . ?
O3 C1 1.292(5) . ?
N1A C2A 1.335(6) . ?
N1A C5A 1.352(5) . ?
N2A C3A 1.320(6) . ?
N2A C4A 1.322(6) . ?
N3A C6A 1.286(6) . ?
N3A C8A 1.465(6) . ?
N4A C11A 1.489(6) . ?
N4A C10A 1.490(6) . ?
N4A H4C 0.899(10) . ?
N5A C14A 1.478(6) . ?
N5A C15A 1.480(6) . ?
N5A C13A 1.483(6) . ?
N1B C2B 1.324(6) . ?
N1B C5B 1.351(5) . ?
N2B C4B 1.319(7) . ?
N2B C3B 1.337(7) . ?
N3B C6B 1.267(6) . ?
N3B C8B 1.480(6) . ?
N4B C10B 1.480(6) . ?
N4B C11B 1.486(5) . ?
N4B H4D 0.90000(5) . ?
N5B C15B 1.480(7) . ?
N5B C14B 1.484(6) . ?
N5B C13B 1.490(7) . ?
C2A C3A 1.377(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.484(6) . ?
C6A C7A 1.492(6) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.522(7) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.499(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.514(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.511(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C2B C3B 1.369(7) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.478(7) . ?
C6B C7B 1.493(7) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.510(7) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.505(8) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.511(7) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.512(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Cl1 O101 1.408(4) . ?
Cl1 O103 1.416(4) . ?
Cl1 O104 1.422(5) . ?
Cl1 O102 1.430(4) . ?
Cl2 O202 1.414(4) . ?
Cl2 O201 1.426(4) . ?
Cl2 O204 1.435(4) . ?
Cl2 O203 1.444(4) . ?
O100 C100 1.223(7) . ?
O100 H100 0.8400 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 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
O2 Cu1 N1A 88.92(13) . . ?
O2 Cu1 N4A 90.02(14) . . ?
N1A Cu1 N4A 168.45(15) . . ?
O2 Cu1 N3A 154.05(13) . . ?
N1A Cu1 N3A 79.60(14) . . ?
N4A Cu1 N3A 96.62(15) . . ?
O2 Cu1 N5A 100.02(12) . . ?
N1A Cu1 N5A 98.07(14) . . ?
N4A Cu1 N5A 93.44(15) . . ?
N3A Cu1 N5A 104.56(13) . . ?
O3 Cu2 N4B 93.05(9) . . ?
O3 Cu2 N3B 162.76(14) . . ?
N4B Cu2 N3B 96.02(11) . . ?
O3 Cu2 N1B 87.99(14) . . ?
N4B Cu2 N1B 162.89(11) . . ?
N3B Cu2 N1B 79.08(15) . . ?
O3 Cu2 N5B 93.82(14) . . ?
N4B Cu2 N5B 96.08(12) . . ?
N3B Cu2 N5B 99.74(15) . . ?
N1B Cu2 N5B 100.90(16) . . ?
C1 O2 Cu1 105.1(3) . . ?
C1 O3 Cu2 115.9(3) . . ?
C2A N1A C5A 117.0(4) . . ?
C2A N1A Cu1 128.6(3) . . ?
C5A N1A Cu1 114.4(3) . . ?
C3A N2A C4A 116.1(4) . . ?
C6A N3A C8A 120.8(4) . . ?
C6A N3A Cu1 115.8(3) . . ?
C8A N3A Cu1 123.4(3) . . ?
C11A N4A C10A 111.6(4) . . ?
C11A N4A Cu1 114.0(3) . . ?
C10A N4A Cu1 118.8(3) . . ?
C11A N4A H4C 109(3) . . ?
C10A N4A H4C 105(3) . . ?
Cu1 N4A H4C 96(3) . . ?
C14A N5A C15A 107.9(4) . . ?
C14A N5A C13A 107.3(4) . . ?
C15A N5A C13A 110.1(4) . . ?
C14A N5A Cu1 110.0(3) . . ?
C15A N5A Cu1 111.2(3) . . ?
C13A N5A Cu1 110.2(3) . . ?
C2B N1B C5B 117.8(4) . . ?
C2B N1B Cu2 128.7(3) . . ?
C5B N1B Cu2 113.4(3) . . ?
C4B N2B C3B 115.9(4) . . ?
C6B N3B C8B 120.5(4) . . ?
C6B N3B Cu2 116.5(3) . . ?
C8B N3B Cu2 122.7(3) . . ?
C10B N4B C11B 110.2(3) . . ?
C10B N4B Cu2 121.3(2) . . ?
C11B N4B Cu2 113.2(2) . . ?
C10B N4B H4D 108.6(2) . . ?
C11B N4B H4D 107.83(19) . . ?
Cu2 N4B H4D 93.529(16) . . ?
C15B N5B C14B 108.0(4) . . ?
C15B N5B C13B 108.1(5) . . ?
C14B N5B C13B 110.0(4) . . ?
C15B N5B Cu2 106.9(3) . . ?
C14B N5B Cu2 115.9(3) . . ?
C13B N5B Cu2 107.6(3) . . ?
O1 C1 O3 121.4(4) . . ?
O1 C1 O2 120.3(4) . . ?
O3 C1 O2 118.3(4) . . ?
N1A C2A C3A 120.8(4) . . ?
N1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
N2A C3A C2A 123.1(5) . . ?
N2A C3A H3A 118.5 . . ?
C2A C3A H3A 118.5 . . ?
N2A C4A C5A 122.8(4) . . ?
N2A C4A H4A 118.6 . . ?
C5A C4A H4A 118.6 . . ?
N1A C5A C4A 120.2(4) . . ?
N1A C5A C6A 114.4(4) . . ?
C4A C5A C6A 125.4(4) . . ?
N3A C6A C5A 115.8(4) . . ?
N3A C6A C7A 125.4(4) . . ?
C5A C6A C7A 118.8(4) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N3A C8A C9A 111.3(4) . . ?
N3A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
N3A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C10A C9A C8A 114.5(4) . . ?
C10A C9A H9A1 108.6 . . ?
C8A C9A H9A1 108.6 . . ?
C10A C9A H9A2 108.6 . . ?
C8A C9A H9A2 108.6 . . ?
H9A1 C9A H9A2 107.6 . . ?
N4A C10A C9A 111.5(4) . . ?
N4A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
N4A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N4A C11A C12A 113.6(4) . . ?
N4A C11A H11A 108.8 . . ?
C12A C11A H11A 108.8 . . ?
N4A C11A H11B 108.8 . . ?
C12A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C13A C12A C11A 115.6(4) . . ?
C13A C12A H12A 108.4 . . ?
C11A C12A H12A 108.4 . . ?
C13A C12A H12B 108.4 . . ?
C11A C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
N5A C13A C12A 115.5(4) . . ?
N5A C13A H13A 108.4 . . ?
C12A C13A H13A 108.4 . . ?
N5A C13A H13B 108.4 . . ?
C12A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
N5A C14A H14A 109.5 . . ?
N5A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N5A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N5A C15A H15A 109.5 . . ?
N5A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N5A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1B C2B C3B 120.7(5) . . ?
N1B C2B H2B 119.7 . . ?
C3B C2B H2B 119.7 . . ?
N2B C3B C2B 123.3(5) . . ?
N2B C3B H3B 118.4 . . ?
C2B C3B H3B 118.4 . . ?
N2B C4B C5B 122.5(5) . . ?
N2B C4B H4B 118.8 . . ?
C5B C4B H4B 118.8 . . ?
N1B C5B C4B 119.8(4) . . ?
N1B C5B C6B 114.8(4) . . ?
C4B C5B C6B 125.3(4) . . ?
N3B C6B C5B 114.9(4) . . ?
N3B C6B C7B 126.3(5) . . ?
C5B C6B C7B 118.8(4) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N3B C8B C9B 110.3(4) . . ?
N3B C8B H8B1 109.6 . . ?
C9B C8B H8B1 109.6 . . ?
N3B C8B H8B2 109.6 . . ?
C9B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
C10B C9B C8B 114.2(5) . . ?
C10B C9B H9B1 108.7 . . ?
C8B C9B H9B1 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
C8B C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
N4B C10B C9B 114.2(4) . . ?
N4B C10B H10C 108.7 . . ?
C9B C10B H10C 108.7 . . ?
N4B C10B H10D 108.7 . . ?
C9B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N4B C11B C12B 113.8(4) . . ?
N4B C11B H11C 108.8 . . ?
C12B C11B H11C 108.8 . . ?
N4B C11B H11D 108.8 . . ?
C12B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
C11B C12B C13B 115.5(5) . . ?
C11B C12B H12C 108.4 . . ?
C13B C12B H12C 108.4 . . ?
C11B C12B H12D 108.4 . . ?
C13B C12B H12D 108.4 . . ?
H12C C12B H12D 107.5 . . ?
N5B C13B C12B 115.9(5) . . ?
N5B C13B H13C 108.3 . . ?
C12B C13B H13C 108.3 . . ?
N5B C13B H13D 108.3 . . ?
C12B C13B H13D 108.3 . . ?
H13C C13B H13D 107.4 . . ?
N5B C14B H14D 109.5 . . ?
N5B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N5B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N5B C15B H15D 109.5 . . ?
N5B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N5B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O101 Cl1 O103 113.4(3) . . ?
O101 Cl1 O104 109.1(3) . . ?
O103 Cl1 O104 109.8(3) . . ?
O101 Cl1 O102 109.2(3) . . ?
O103 Cl1 O102 107.3(3) . . ?
O104 Cl1 O102 108.0(3) . . ?
O202 Cl2 O201 110.0(3) . . ?
O202 Cl2 O204 108.6(3) . . ?
O201 Cl2 O204 109.6(3) . . ?
O202 Cl2 O203 110.2(3) . . ?
O201 Cl2 O203 110.8(2) . . ?
O204 Cl2 O203 107.6(3) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10E 109.5 . . ?
O100 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O100 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4A H4C O1 0.899(10) 2.36(4) 3.002(5) 129(4) . yes
N4A H4C O203 0.899(10) 2.65(4) 3.335(6) 134(4) 2_645 yes
N4B H4D O1 0.9000(1) 2.107(3) 2.866(3) 141.31(9) . yes
C3A H3A O103 0.95 2.49 3.157(7) 127.0 3_666 yes
C4A H4A O202 0.95 2.46 3.291(6) 146.7 . yes
C7A H7A2 O102 0.98 2.43 3.108(7) 125.5 . yes
C8A H8A1 O104 0.99 2.46 3.408(6) 160.2 3_766 yes
C9A H9A1 O203 0.99 2.65 3.262(6) 119.8 2_645 yes
C11A H11A O100 0.99 2.65 3.465(11) 139.4 2_645 yes
C11A H11B O2 0.99 2.56 3.108(6) 114.7 . yes
C13A H13B O204 0.99 2.58 3.394(7) 139.9 1_545 yes
C2B H2B O3 0.95 2.45 2.946(6) 112.2 . yes
C3B H3B O104 0.95 2.39 3.335(7) 170.4 3_666 yes
C4B H4B O2 0.95 2.43 3.358(6) 164.1 2 yes
C7B H7B1 O103 0.98 2.57 3.304(9) 131.9 4_575 yes
C8B H8B2 O202 0.99 2.64 3.512(8) 146.6 4_575 yes
C10B H10C O204 0.99 2.39 3.372(7) 171.3 4_575 yes
C10B H10D O204 0.99 2.63 3.613(8) 172.4 2_645 yes
C11B H11C O3 0.99 2.60 3.118(7) 112.9 . yes
C12B H12D O204 0.99 2.54 3.524(8) 170.7 4_575 yes
C13B H13D N2B 0.99 2.54 3.451(7) 153.6 2_545 yes
O100 H100 O1 0.84 1.87 2.702(7) 169.5 . yes
C3A H3A O103 0.95 2.49 3.157(7) 127.0 3_666 yes
C4A H4A O202 0.95 2.46 3.291(6) 146.7 . yes
C7A H7A2 O102 0.98 2.43 3.108(7) 125.5 . yes
C8A H8A1 O104 0.99 2.46 3.408(6) 160.2 3_766 yes
C9A H9A1 O203 0.99 2.65 3.262(6) 119.8 2_645 yes
C11A H11A O100 0.99 2.65 3.465(11) 139.4 2_645 yes
C11A H11B O2 0.99 2.56 3.108(6) 114.7 . yes
C13A H13B O204 0.99 2.58 3.394(7) 139.9 1_545 yes
C2B H2B O3 0.95 2.45 2.946(6) 112.2 . yes
C3B H3B O104 0.95 2.39 3.335(7) 170.4 3_666 yes
C4B H4B O2 0.95 2.43 3.358(6) 164.1 2 yes
C7B H7B1 O103 0.98 2.57 3.304(9) 131.9 4_575 yes
C8B H8B2 O202 0.99 2.64 3.512(8) 146.6 4_575 yes
C10B H10C O204 0.99 2.39 3.372(7) 171.3 4_575 yes
C10B H10D O204 0.99 2.63 3.613(8) 172.4 2_645 yes
C11B H11C O3 0.99 2.60 3.118(7) 112.9 . yes
C12B H12D O204 0.99 2.54 3.524(8) 170.7 4_575 yes
C13B H13D N2B 0.99 2.54 3.451(7) 153.6 2_545 yes
N4A H4C O1 0.899(10) 2.36(4) 3.002(5) 129(4) . yes
N4A H4C O203 0.899(10) 2.65(4) 3.335(6) 134(4) 2_645 yes
N4B H4D O1 0.9000(1) 2.107(3) 2.866(3) 141.31(9) . yes
O100 H100 O1 0.84 1.87 2.702(7) 169.5 . yes

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2327440'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H24 Cl Cu N3 O5'
_chemical_formula_weight         425.36

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.134(2)
_cell_length_b                   8.0576(12)
_cell_length_c                   14.526(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.949(5)
_cell_angle_gamma                90
_cell_volume                     1786.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    517
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.404
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64147
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.829
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5455
_reflns_number_gt                4803
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0301P)²+1.2359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5455
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25520(2) 0.25873(2) 0.48304(2) 0.02276(6) Uani 1 1 d . . . . .
Cl Cl 0.15999(3) 0.05006(5) 0.66901(3) 0.02849(8) Uani 1 1 d . . . . .
O1 O 0.37548(7) 0.30924(15) 0.51421(9) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.22607(13) 0.1189(3) 0.63444(15) 0.0441(4) Uani 0.8 1 d . . P A 1
O3 O 0.0937(4) 0.1716(7) 0.6673(4) 0.0470(9) Uani 0.8 1 d . . P A 1
O5 O 0.11846(18) -0.0859(3) 0.6085(2) 0.0835(9) Uani 0.8 1 d . . P A 1
N1 N 0.23709(9) 0.46116(16) 0.55245(10) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.12909(10) 0.23857(19) 0.38911(11) 0.0337(3) Uani 1 1 d . . . . .
N3 N 0.29534(10) 0.02905(16) 0.44417(10) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.42510(10) 0.41058(19) 0.57870(11) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.51711(11) 0.4046(2) 0.59944(13) 0.0349(4) Uani 1 1 d . . . . .
H2 H 0.541481 0.326119 0.566671 0.042 Uiso 1 1 calc R U . . .
C3 C 0.57178(12) 0.5106(3) 0.66629(13) 0.0426(5) Uani 1 1 d . . . . .
H3 H 0.633262 0.504457 0.678750 0.051 Uiso 1 1 calc R U . . .
C4 C 0.53846(14) 0.6263(3) 0.71576(13) 0.0471(5) Uani 1 1 d . . . . .
H4 H 0.576823 0.697837 0.762425 0.057 Uiso 1 1 calc R U . . .
C5 C 0.45007(14) 0.6362(2) 0.69672(12) 0.0402(4) Uani 1 1 d . . . . .
H5 H 0.427213 0.716410 0.729972 0.048 Uiso 1 1 calc R U . . .
C6 C 0.39162(11) 0.52936(18) 0.62835(11) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.29970(12) 0.54947(19) 0.60908(11) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.282557 0.638452 0.641845 0.035 Uiso 1 1 calc R U . . .
C8 C 0.14792(12) 0.5156(2) 0.54433(14) 0.0383(4) Uani 1 1 d . . . . .
H8A H 0.150337 0.627997 0.572600 0.046 Uiso 1 1 calc R U . . .
H8B H 0.122838 0.439140 0.581682 0.046 Uiso 1 1 calc R U . . .
C9 C 0.08977(12) 0.5184(3) 0.43913(15) 0.0430(4) Uani 1 1 d . . . . .
H9A H 0.038081 0.589203 0.432907 0.052 Uiso 1 1 calc R U . . .
H9B H 0.122430 0.568062 0.398858 0.052 Uiso 1 1 calc R U . . .
C10 C 0.05941(11) 0.3476(3) 0.40158(15) 0.0459(5) Uani 1 1 d . . . . .
H10A H 0.033695 0.293383 0.447176 0.055 Uiso 1 1 calc R U . . .
H10B H 0.012407 0.358320 0.338024 0.055 Uiso 1 1 calc R U . . .
C11 C 0.08932(13) 0.0725(3) 0.36112(16) 0.0497(5) Uani 1 1 d . . . . .
H11A H 0.034010 0.085907 0.306338 0.060 Uiso 1 1 calc R U . . .
H11B H 0.074256 0.025763 0.416716 0.060 Uiso 1 1 calc R U . . .
C12 C 0.14624(17) -0.0497(3) 0.33171(16) 0.0565(6) Uani 1 1 d . . . . .
H12A H 0.164774 -0.000146 0.279134 0.068 Uiso 1 1 calc R U . . .
H12B H 0.111159 -0.149839 0.304968 0.068 Uiso 1 1 calc R U . . .
C13 C 0.22665(14) -0.1011(2) 0.41357(14) 0.0421(4) Uani 1 1 d . . . . .
H13A H 0.208918 -0.132542 0.470374 0.051 Uiso 1 1 calc R U . . .
H13B H 0.252070 -0.200711 0.393106 0.051 Uiso 1 1 calc R U . . .
C14 C 0.36374(12) -0.0394(2) 0.53054(13) 0.0363(4) Uani 1 1 d . . . . .
H14A H 0.339956 -0.051027 0.584299 0.044 Uiso 1 1 calc R U . . .
H14B H 0.414173 0.035836 0.549930 0.044 Uiso 1 1 calc R U . . .
H14C H 0.382316 -0.148399 0.514489 0.044 Uiso 1 1 calc R U . . .
C15 C 0.33574(16) 0.0581(2) 0.36689(14) 0.0462(5) Uani 1 1 d . . . . .
H15A H 0.356630 -0.047579 0.349206 0.055 Uiso 1 1 calc R U . . .
H15B H 0.385175 0.134854 0.391088 0.055 Uiso 1 1 calc R U . . .
H15C H 0.292019 0.106035 0.309474 0.055 Uiso 1 1 calc R U . . .
O5A O 0.1640(9) -0.1082(9) 0.7065(8) 0.076(3) Uani 0.2 1 d . . P A 2
O2A O 0.1934(8) 0.0587(13) 0.5909(7) 0.068(3) Uani 0.2 1 d . . P A 2
O3A O 0.0851(13) 0.138(3) 0.6421(17) 0.069(6) Uani 0.2 1 d . . P A 2
O4 O 0.19839(15) -0.0003(4) 0.76760(16) 0.0732(8) Uani 0.8 1 d . . P A 1
O4A O 0.2230(6) 0.1489(14) 0.7467(7) 0.073(3) Uani 0.2 1 d . . P A 2
H2A H 0.1417(15) 0.274(3) 0.3337(18) 0.042(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8884(11) . ?
Cu1 N1 1.9884(13) . ?
Cu1 N2 2.0553(14) . ?
Cu1 N3 2.0977(14) . ?
Cl O3A 1.34(2) . ?
Cl O5A 1.380(7) . ?
Cl O2A 1.407(8) . ?
Cl O4 1.4224(19) . ?
Cl O5 1.428(2) . ?
Cl O2 1.4297(18) . ?
Cl O3 1.445(5) . ?
Cl O4A 1.482(8) . ?
O1 C1 1.3032(18) . ?
N1 C7 1.290(2) . ?
N1 C8 1.472(2) . ?
N2 C11 1.483(2) . ?
N2 C10 1.483(3) . ?
N2 H2A 0.94(2) . ?
N3 C14 1.482(2) . ?
N3 C13 1.485(2) . ?
N3 C15 1.488(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.416(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.500(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.506(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O1 Cu1 N1 90.60(5) . . ?
O1 Cu1 N2 153.49(6) . . ?
N1 Cu1 N2 97.16(6) . . ?
O1 Cu1 N3 82.63(5) . . ?
N1 Cu1 N3 165.74(6) . . ?
N2 Cu1 N3 94.43(6) . . ?
O3A Cl O5A 121.5(12) . . ?
O3A Cl O2A 106.5(12) . . ?
O5A Cl O2A 112.5(6) . . ?
O4 Cl O5 111.4(2) . . ?
O4 Cl O2 109.49(14) . . ?
O5 Cl O2 109.64(14) . . ?
O4 Cl O3 106.7(2) . . ?
O5 Cl O3 108.2(2) . . ?
O2 Cl O3 111.3(3) . . ?
O3A Cl O4A 105.6(10) . . ?
O5A Cl O4A 105.3(7) . . ?
O2A Cl O4A 103.9(7) . . ?
C1 O1 Cu1 130.62(10) . . ?
C7 N1 C8 115.43(14) . . ?
C7 N1 Cu1 124.22(11) . . ?
C8 N1 Cu1 120.31(12) . . ?
C11 N2 C10 106.88(15) . . ?
C11 N2 Cu1 120.02(12) . . ?
C10 N2 Cu1 119.88(12) . . ?
C11 N2 H2A 103.7(14) . . ?
C10 N2 H2A 107.9(14) . . ?
Cu1 N2 H2A 95.9(14) . . ?
C14 N3 C13 105.58(13) . . ?
C14 N3 C15 107.99(15) . . ?
C13 N3 C15 110.62(14) . . ?
C14 N3 Cu1 108.10(10) . . ?
C13 N3 Cu1 115.97(12) . . ?
C15 N3 Cu1 108.27(11) . . ?
O1 C1 C6 123.10(14) . . ?
O1 C1 C2 119.23(15) . . ?
C6 C1 C2 117.66(15) . . ?
C3 C2 C1 121.08(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.00(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.33(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.36(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.57(16) . . ?
C1 C6 C7 121.62(14) . . ?
C5 C6 C7 118.77(16) . . ?
N1 C7 C6 127.70(14) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
N1 C8 C9 110.80(14) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 112.05(16) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 114.58(15) . . ?
N2 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 114.82(17) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 113.95(18) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 C12 114.20(15) . . ?
N3 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2327441'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H72 Cl4 Cu3 N12 O19'
_chemical_formula_weight         1393.54

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'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   17.8987(7)
_cell_length_b                   17.8987(7)
_cell_length_c                   17.8987(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5734.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    418
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158178
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4250
_reflns_number_gt                4030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0429P)²+4.6196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4250
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.53537(2) 0.35873(2) 0.56878(2) 0.01402(11) Uani 1 1 d . . . . .
O1 O 0.54481(13) 0.44336(13) 0.49753(13) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.55030(17) 0.42684(18) 0.65889(16) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.48297(18) 0.29761(18) 0.64997(19) 0.0213(6) Uani 1 1 d . . . . .
N3 N 0.49456(18) 0.29447(17) 0.48502(18) 0.0195(6) Uani 1 1 d . . . . .
N4 N 0.65037(18) 0.31222(17) 0.55866(18) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.49498(17) 0.49498(17) 0.49498(17) 0.0110(10) Uani 1 3 d S T P . .
C2 C 0.5862(2) 0.4914(2) 0.6615(2) 0.0213(8) Uani 1 1 d . . . . .
H2 H 0.612291 0.507744 0.618248 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5875(2) 0.5365(2) 0.7247(2) 0.0280(9) Uani 1 1 d . . . . .
H3 H 0.613989 0.582459 0.724574 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5496(3) 0.5131(2) 0.7878(2) 0.0314(10) Uani 1 1 d . . . . .
H4 H 0.548947 0.543131 0.831572 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5127(3) 0.4454(2) 0.7860(2) 0.0290(9) Uani 1 1 d . . . . .
H5 H 0.486403 0.427806 0.828594 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5148(2) 0.4034(2) 0.7208(2) 0.0218(8) Uani 1 1 d . . . . .
C7 C 0.4793(2) 0.3300(2) 0.7128(2) 0.0251(8) Uani 1 1 d . . . . .
H7 H 0.454257 0.307364 0.753690 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4493(3) 0.2235(2) 0.6410(3) 0.0313(9) Uani 1 1 d . . . . .
H8A H 0.412175 0.215120 0.681141 0.038 Uiso 1 1 calc R U . . .
H8B H 0.488487 0.184748 0.645502 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4115(2) 0.2167(2) 0.5658(3) 0.0305(9) Uani 1 1 d . . . . .
H9A H 0.383173 0.169247 0.564386 0.037 Uiso 1 1 calc R U . . .
H9B H 0.375175 0.258097 0.560401 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4644(2) 0.2186(2) 0.5009(2) 0.0260(8) Uani 1 1 d . . . . .
H10A H 0.506536 0.184301 0.511137 0.031 Uiso 1 1 calc R U . . .
H10B H 0.438101 0.199987 0.455890 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5439(2) 0.2925(2) 0.4178(2) 0.0263(8) Uani 1 1 d . . . . .
H11A H 0.551639 0.344331 0.400044 0.032 Uiso 1 1 calc R U . . .
H11B H 0.517986 0.264729 0.377630 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6197(2) 0.2567(2) 0.4313(3) 0.0301(9) Uani 1 1 d . . . . .
H12A H 0.611947 0.207693 0.455807 0.036 Uiso 1 1 calc R U . . .
H12B H 0.643735 0.247297 0.382409 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6725(2) 0.3027(2) 0.4790(2) 0.0288(9) Uani 1 1 d . . . . .
H13A H 0.722439 0.279028 0.477576 0.035 Uiso 1 1 calc R U . . .
H13B H 0.677293 0.352900 0.456234 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6535(2) 0.2397(2) 0.5979(3) 0.0293(9) Uani 1 1 d . . . . .
H14A H 0.703248 0.217712 0.591797 0.044 Uiso 1 1 calc R U . . .
H14B H 0.615904 0.205875 0.576788 0.044 Uiso 1 1 calc R U . . .
H14C H 0.643278 0.247268 0.651162 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7057(2) 0.3625(2) 0.5936(2) 0.0262(8) Uani 1 1 d . . . . .
H15A H 0.693364 0.369377 0.646496 0.039 Uiso 1 1 calc R U . . .
H15B H 0.704875 0.411058 0.568237 0.039 Uiso 1 1 calc R U . . .
H15C H 0.755693 0.340554 0.589238 0.039 Uiso 1 1 calc R U . . .
H3A H 0.459(2) 0.322(3) 0.470(2) 0.017(10) Uiso 1 1 d . . . . .
Cl1 Cl 0.35263(4) 0.35263(4) 0.35263(4) 0.0163(3) Uani 1 3 d S T P . .
O11 O 0.40007(14) 0.40007(14) 0.40007(14) 0.0183(9) Uani 1 3 d S T P . .
O12 O 0.34397(16) 0.28159(15) 0.38899(16) 0.0250(6) Uani 1 1 d . . . . .
Cl2 Cl 0.26641(5) 0.23359(5) 0.76641(5) 0.0257(3) Uani 1 3 d S T P . .
O21 O 0.3114(2) 0.1886(2) 0.8114(2) 0.069(2) Uani 1 3 d S T P . .
O22 O 0.3011(3) 0.3046(2) 0.7618(3) 0.0747(15) Uani 1 1 d . . . . .
Cl3 Cl 0.68427(6) 0.31573(6) 0.81573(6) 0.0251(3) Uani 1 3 d S T P . .
O31 O 0.73067(19) 0.26933(19) 0.76933(19) 0.0367(13) Uani 1 3 d S T P . .
O32 O 0.60836(17) 0.28994(18) 0.81049(19) 0.0348(7) Uani 1 1 d . . . . .
Cl4 Cl 0.48501(7) 0.51499(7) 1.01499(7) 0.0340(4) Uani 1 3 d S T P . .
O41 O 0.43879(18) 0.56121(18) 1.06121(18) 0.0374(12) Uani 1 3 d S T P . .
O42 O 0.4681(4) 0.5349(5) 0.9423(3) 0.114(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.987(2) . ?
Cu1 N3 2.026(3) . ?
Cu1 N1 2.039(3) . ?
Cu1 N2 2.046(3) . ?
Cu1 N4 2.228(3) . ?
O1 C1 1.285(2) . ?
N1 C2 1.324(5) . ?
N1 C6 1.345(5) . ?
N2 C7 1.267(6) . ?
N2 C8 1.466(5) . ?
N3 C10 1.489(5) . ?
N3 C11 1.492(5) . ?
N3 H3A 0.85(5) . ?
N4 C14 1.478(5) . ?
N4 C15 1.478(5) . ?
N4 C13 1.489(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.511(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.499(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Cl1 O12 1.437(3) 9 ?
Cl1 O12 1.437(3) 5 ?
Cl1 O12 1.437(3) . ?
Cl1 O11 1.471(4) . ?
Cl2 O21 1.396(7) . ?
Cl2 O22 1.416(4) 12_565 ?
Cl2 O22 1.416(4) . ?
Cl2 O22 1.416(4) 6_456 ?
Cl3 O32 1.438(3) 10_646 ?
Cl3 O32 1.438(3) . ?
Cl3 O32 1.438(3) 7_665 ?
Cl3 O31 1.438(6) . ?
Cl4 O42 1.383(5) 7_665 ?
Cl4 O42 1.383(5) 10_646 ?
Cl4 O42 1.383(5) . ?
Cl4 O41 1.433(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 89.34(12) . . ?
O1 Cu1 N1 92.33(11) . . ?
N3 Cu1 N1 166.39(13) . . ?
O1 Cu1 N2 154.43(11) . . ?
N3 Cu1 N2 93.26(13) . . ?
N1 Cu1 N2 79.52(13) . . ?
O1 Cu1 N4 98.86(11) . . ?
N3 Cu1 N4 93.49(12) . . ?
N1 Cu1 N4 99.59(12) . . ?
N2 Cu1 N4 106.35(12) . . ?
C1 O1 Cu1 120.79(15) . . ?
C2 N1 C6 118.2(3) . . ?
C2 N1 Cu1 127.9(3) . . ?
C6 N1 Cu1 113.8(3) . . ?
C7 N2 C8 119.4(3) . . ?
C7 N2 Cu1 114.1(3) . . ?
C8 N2 Cu1 126.5(3) . . ?
C10 N3 C11 110.3(3) . . ?
C10 N3 Cu1 120.5(3) . . ?
C11 N3 Cu1 113.3(2) . . ?
C10 N3 H3A 108(3) . . ?
C11 N3 H3A 102(3) . . ?
Cu1 N3 H3A 100(3) . . ?
C14 N4 C15 108.0(3) . . ?
C14 N4 C13 110.2(3) . . ?
C15 N4 C13 107.2(3) . . ?
C14 N4 Cu1 108.9(2) . . ?
C15 N4 Cu1 110.9(2) . . ?
C13 N4 Cu1 111.5(2) . . ?
O1 C1 O1 119.997(5) . 9 ?
O1 C1 O1 119.995(5) . 5 ?
O1 C1 O1 119.996(5) 9 5 ?
N1 C2 C3 122.9(4) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.4(4) . . ?
N1 C6 C7 113.8(3) . . ?
C5 C6 C7 123.8(4) . . ?
N2 C7 C6 118.4(4) . . ?
N2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N2 C8 C9 110.8(3) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 114.0(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C9 113.4(3) . . ?
N3 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C12 114.2(3) . . ?
N3 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 114.6(3) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N4 C13 C12 115.8(3) . . ?
N4 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
N4 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O12 Cl1 O12 110.75(12) 9 5 ?
O12 Cl1 O12 110.75(12) 9 . ?
O12 Cl1 O12 110.75(12) 5 . ?
O12 Cl1 O11 108.16(13) 9 . ?
O12 Cl1 O11 108.16(12) 5 . ?
O12 Cl1 O11 108.16(12) . . ?
O21 Cl2 O22 107.4(3) . 12_565 ?
O21 Cl2 O22 107.4(3) . . ?
O22 Cl2 O22 111.5(2) 12_565 . ?
O21 Cl2 O22 107.4(3) . 6_456 ?
O22 Cl2 O22 111.5(2) 12_565 6_456 ?
O22 Cl2 O22 111.5(2) . 6_456 ?
O32 Cl3 O32 110.12(15) 10_646 . ?
O32 Cl3 O32 110.12(15) 10_646 7_665 ?
O32 Cl3 O32 110.12(15) . 7_665 ?
O32 Cl3 O31 108.81(16) 10_646 . ?
O32 Cl3 O31 108.81(16) . . ?
O32 Cl3 O31 108.81(16) 7_665 . ?
O42 Cl4 O42 113.1(3) 7_665 10_646 ?
O42 Cl4 O42 113.1(3) 7_665 . ?
O42 Cl4 O42 113.1(3) 10_646 . ?
O42 Cl4 O41 105.6(3) 7_665 . ?
O42 Cl4 O41 105.6(3) 10_646 . ?
O42 Cl4 O41 105.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A Cl1 0.85(5) 2.89(5) 3.627(3) 147(4) . yes
N3 H3A O11 0.85(5) 2.15(5) 2.957(3) 158(4) . yes
N3 H3A O12 0.85(5) 2.62(4) 3.205(4) 127(4) . yes
C3 H3 O21 0.95 2.41 3.332(6) 163.8 3_656 yes
C10 H10B O12 0.99 2.53 3.151(5) 120.5 . yes
C11 H11A O1 0.99 2.49 3.053(5) 115.7 . yes
C14 H14A O12 0.98 2.54 3.439(5) 152.1 4_556 yes
C14 H14A O12 0.98 2.63 3.412(5) 136.6 11_556 yes
C14 H14C O31 0.98 2.66 3.407(5) 133.2 . yes
C15 H15A O32 0.98 2.60 3.564(5) 168.4 7_665 yes
C3 H3 O21 0.95 2.41 3.332(6) 163.8 3_656 yes
C10 H10B O12 0.99 2.53 3.151(5) 120.5 . yes
C11 H11A O1 0.99 2.49 3.053(5) 115.7 . yes
C14 H14A O12 0.98 2.54 3.439(5) 152.1 4_556 yes
C14 H14A O12 0.98 2.63 3.412(5) 136.6 11_556 yes
C14 H14C O31 0.98 2.66 3.407(5) 133.2 . yes
C15 H15A O32 0.98 2.60 3.564(5) 168.4 7_665 yes
N3 H3A Cl1 0.85(5) 2.89(5) 3.627(3) 147(4) . yes
N3 H3A O11 0.85(5) 2.15(5) 2.957(3) 158(4) . yes
N3 H3A O12 0.85(5) 2.62(4) 3.205(4) 127(4) . yes

_refine_diff_density_max         1.459
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.062



