# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_mo_0618lhis_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2308273'
loop_
_audit_author_name
_audit_author_address
'JATISH KUMAR'
;Indian Institute of Science Education and Research (IISER) Tirupati
India
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C2.571 H3.286 Cu0.143 N0.857 O0.571, 0.286[H2O]'
_chemical_formula_sum            'C2.57 H3.86 Cu0.14 N0.86 O0.86'
_chemical_formula_weight         69.63
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   10.8811(12)
_cell_length_b                   10.8811(12)
_cell_length_c                   31.653(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3245.5(9)
_cell_formula_units_Z            42
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.160
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1525
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            109156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX II CC'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5791
_reflns_number_total             6074
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.123
_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)+(0.0637P)²+6.8041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(2)
 0.08(2)
2. 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
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00M(H00M)
3.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00C), C00L(H00D,H00E), C00Q(H00L,H00O)
3.c Aromatic/amide H refined with riding coordinates:
 N008(H008), N00B(H00B), C00G(H00G), C00H(H00H), C00N(H00N), C00P(H00P)
3.d Idealised Me refined as rotating group:
 C00O(H00F,H00J,H00K), C00U(H00Q,H00R,H00S), C00V(H00T,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.39629(6) 0.18177(6) 0.63863(2) 0.01904(15) Uani 1 1 d . . . . .
O002 O 0.4924(4) 0.0201(4) 0.65362(10) 0.0215(7) Uani 1 1 d . . . . .
O003 O 0.2084(4) 0.0554(4) 0.61290(11) 0.0219(7) Uani 1 1 d . . . . .
O004 O 0.1047(4) -0.0463(4) 0.55239(12) 0.0267(8) Uani 1 1 d . . . . .
O005 O 0.6415(4) 0.0241(4) 0.70312(12) 0.0246(7) Uani 1 1 d . . . . .
N006 N 0.4595(4) 0.2085(5) 0.57936(13) 0.0200(8) Uani 1 1 d . . . . .
N007 N 0.3142(4) 0.1322(5) 0.69569(13) 0.0206(8) Uani 1 1 d . . . . .
N008 N 0.1537(5) 0.0196(5) 0.74489(13) 0.0216(8) Uani 1 1 d . . . . .
H008 H 0.070453 -0.029549 0.757228 0.026 Uiso 1 1 calc R U . . .
N009 N 0.5909(5) 0.3088(4) 0.66364(13) 0.0199(8) Uani 1 1 d . . . . .
N00A N 0.5008(6) 0.0005(6) 0.48014(17) 0.0411(14) Uani 1 1 d . . . . .
N00B N 0.7194(6) 0.0526(6) 0.4963(2) 0.0439(15) Uani 1 1 d . . . . .
H00B H 0.807926 0.073025 0.492960 0.053 Uiso 1 1 calc R U . . .
C00C C 0.2120(5) 0.0299(5) 0.57445(16) 0.0193(9) Uani 1 1 d . . . . .
C00D C 0.3834(5) 0.1401(5) 0.73319(15) 0.0190(9) Uani 1 1 d . . . . .
C00E C 0.5670(5) 0.3183(6) 0.56443(16) 0.0230(10) Uani 1 1 d . . . . .
C00F C 0.5820(5) 0.0789(5) 0.68219(15) 0.0200(9) Uani 1 1 d . . . . .
C00G C 0.6499(7) 0.0340(7) 0.5335(2) 0.0357(13) Uani 1 1 d . . . . .
H00G H 0.687827 0.042420 0.561115 0.043 Uiso 1 1 calc R U . . .
C00H C 0.2831(6) 0.0698(6) 0.76354(15) 0.0211(10) Uani 1 1 d . . . . .
H00H H 0.300174 0.058050 0.792286 0.025 Uiso 1 1 calc R U . . .
C00I C 0.3565(5) 0.0911(5) 0.55311(16) 0.0223(10) Uani 1 1 d . . . . .
H00I H 0.353658 0.124565 0.523890 0.027 Uiso 1 1 calc R U . . .
C00J C 0.5147(6) 0.0008(6) 0.52343(19) 0.0308(13) Uani 1 1 d . . . . .
C00K C 0.6606(5) 0.4355(5) 0.59468(16) 0.0229(10) Uani 1 1 d . . . . .
H00A H 0.607711 0.482597 0.604198 0.027 Uiso 1 1 calc R U . . .
H00C H 0.744598 0.506819 0.578812 0.027 Uiso 1 1 calc R U . . .
C00L C 0.5394(5) 0.2206(5) 0.73687(15) 0.0199(9) Uani 1 1 d . . . . .
H00D H 0.567913 0.176671 0.759374 0.024 Uiso 1 1 calc R U . . .
H00E H 0.568404 0.318376 0.746031 0.024 Uiso 1 1 calc R U . . .
C00M C 0.6217(5) 0.2293(5) 0.69647(16) 0.0211(10) Uani 1 1 d . . . . .
H00M H 0.725560 0.283134 0.702942 0.025 Uiso 1 1 calc R U . . .
C00N C 0.6286(7) 0.0342(7) 0.4662(2) 0.0424(17) Uani 1 1 d . . . . .
H00N H 0.652456 0.044278 0.437065 0.051 Uiso 1 1 calc R U . . .
C00O C 0.6114(7) 0.3475(7) 0.51908(18) 0.0358(14) Uani 1 1 d . . . . .
H00F H 0.537327 0.274393 0.501236 0.054 Uiso 1 1 calc R U . . .
H00J H 0.700205 0.346499 0.515187 0.054 Uiso 1 1 calc R U . . .
H00K H 0.625637 0.440828 0.511137 0.054 Uiso 1 1 calc R U . . .
C00P C 0.1771(6) 0.0589(6) 0.70435(16) 0.0244(10) Uani 1 1 d . . . . .
H00P H 0.104160 0.036945 0.684239 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.3945(6) -0.0296(5) 0.55209(17) 0.0248(11) Uani 1 1 d . . . . .
H00L H 0.418862 -0.044422 0.581060 0.030 Uiso 1 1 calc R U . . .
H00O H 0.309843 -0.118837 0.542963 0.030 Uiso 1 1 calc R U . . .
C00R C 0.7134(5) 0.3936(6) 0.63393(17) 0.0236(10) Uani 1 1 d . . . . .
C00U C 0.8190(6) 0.5299(6) 0.65658(19) 0.0315(12) Uani 1 1 d . . . . .
H00Q H 0.771014 0.581544 0.665426 0.047 Uiso 1 1 calc R U . . .
H00R H 0.897100 0.589314 0.637387 0.047 Uiso 1 1 calc R U . . .
H00S H 0.856627 0.506230 0.681482 0.047 Uiso 1 1 calc R U . . .
C00V C 0.7848(6) 0.3101(7) 0.6203(2) 0.0335(13) Uani 1 1 d . . . . .
H00T H 0.829734 0.293755 0.644841 0.050 Uiso 1 1 calc R U . . .
H00U H 0.857052 0.364114 0.598904 0.050 Uiso 1 1 calc R U . . .
H00V H 0.713586 0.218707 0.608419 0.050 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
Cu01 O003 1.981(4) . ?
Cu01 O005 2.433(4) 6_666 ?
Cu01 N006 1.969(4) . ?
Cu01 N007 1.967(4) . ?
Cu01 N009 2.023(4) . ?
O002 C00F 1.247(6) . ?
O003 C00C 1.253(6) . ?
O004 C00C 1.254(6) . ?
O005 C00F 1.264(6) . ?
N006 C00E 1.274(7) . ?
N006 C00I 1.465(6) . ?
N007 C00D 1.385(6) . ?
N007 C00P 1.322(7) . ?
N008 H008 0.8800 . ?
N008 C00H 1.364(7) . ?
N008 C00P 1.336(6) . ?
N009 C00M 1.494(6) . ?
N009 C00R 1.511(6) . ?
N00A C00J 1.378(8) . ?
N00A C00N 1.323(9) . ?
N00B H00B 0.8800 . ?
N00B C00G 1.361(8) . ?
N00B C00N 1.313(10) . ?
C00C C00I 1.524(7) . ?
C00D C00H 1.366(7) . ?
C00D C00L 1.475(7) . ?
C00E C00K 1.510(7) . ?
C00E C00O 1.497(7) . ?
C00F C00M 1.537(7) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.365(9) . ?
C00H H00H 0.9500 . ?
C00I H00I 1.0000 . ?
C00I C00Q 1.562(7) . ?
C00J C00Q 1.488(7) . ?
C00K H00A 0.9900 . ?
C00K H00C 0.9900 . ?
C00K C00R 1.531(8) . ?
C00L H00D 0.9900 . ?
C00L H00E 0.9900 . ?
C00L C00M 1.537(7) . ?
C00M H00M 1.0000 . ?
C00N H00N 0.9500 . ?
C00O H00F 0.9800 . ?
C00O H00J 0.9800 . ?
C00O H00K 0.9800 . ?
C00P H00P 0.9500 . ?
C00Q H00L 0.9900 . ?
C00Q H00O 0.9900 . ?
C00R C00U 1.526(8) . ?
C00R C00V 1.524(8) . ?
C00U H00Q 0.9800 . ?
C00U H00R 0.9800 . ?
C00U H00S 0.9800 . ?
C00V H00T 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 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
O003 Cu01 O005 89.94(14) . 6_666 ?
O003 Cu01 N009 178.31(16) . . ?
N006 Cu01 O003 82.76(16) . . ?
N006 Cu01 O005 88.09(16) . 6_666 ?
N006 Cu01 N009 95.90(17) . . ?
N007 Cu01 O003 91.01(16) . . ?
N007 Cu01 O005 95.12(16) . 6_666 ?
N007 Cu01 N006 173.00(18) . . ?
N007 Cu01 N009 90.27(17) . . ?
N009 Cu01 O005 91.04(15) . 6_666 ?
C00C O003 Cu01 114.6(3) . . ?
C00F O005 Cu01 126.3(3) . 6_656 ?
C00E N006 Cu01 125.5(4) . . ?
C00E N006 C00I 123.4(4) . . ?
C00I N006 Cu01 110.7(3) . . ?
C00D N007 Cu01 127.7(3) . . ?
C00P N007 Cu01 125.2(3) . . ?
C00P N007 C00D 105.9(4) . . ?
C00H N008 H008 126.4 . . ?
C00P N008 H008 126.4 . . ?
C00P N008 C00H 107.1(4) . . ?
C00M N009 Cu01 109.7(3) . . ?
C00M N009 C00R 113.7(4) . . ?
C00R N009 Cu01 118.4(3) . . ?
C00N N00A C00J 103.4(6) . . ?
C00G N00B H00B 126.7 . . ?
C00N N00B H00B 126.7 . . ?
C00N N00B C00G 106.6(5) . . ?
O003 C00C O004 124.4(4) . . ?
O003 C00C C00I 118.3(4) . . ?
O004 C00C C00I 117.3(4) . . ?
N007 C00D C00L 122.2(4) . . ?
C00H C00D N007 108.1(4) . . ?
C00H C00D C00L 129.6(5) . . ?
N006 C00E C00K 118.2(4) . . ?
N006 C00E C00O 127.1(5) . . ?
C00O C00E C00K 114.8(4) . . ?
O002 C00F O005 126.3(5) . . ?
O002 C00F C00M 119.4(4) . . ?
O005 C00F C00M 114.2(4) . . ?
N00B C00G H00G 126.8 . . ?
N00B C00G C00J 106.3(6) . . ?
C00J C00G H00G 126.8 . . ?
N008 C00H C00D 107.2(4) . . ?
N008 C00H H00H 126.4 . . ?
C00D C00H H00H 126.4 . . ?
N006 C00I C00C 107.6(4) . . ?
N006 C00I H00I 110.9 . . ?
N006 C00I C00Q 109.6(5) . . ?
C00C C00I H00I 110.9 . . ?
C00C C00I C00Q 106.9(4) . . ?
C00Q C00I H00I 110.9 . . ?
N00A C00J C00Q 121.5(5) . . ?
C00G C00J N00A 109.6(5) . . ?
C00G C00J C00Q 128.8(6) . . ?
C00E C00K H00A 108.0 . . ?
C00E C00K H00C 108.0 . . ?
C00E C00K C00R 117.3(4) . . ?
H00A C00K H00C 107.2 . . ?
C00R C00K H00A 108.0 . . ?
C00R C00K H00C 108.0 . . ?
C00D C00L H00D 108.4 . . ?
C00D C00L H00E 108.4 . . ?
C00D C00L C00M 115.7(4) . . ?
H00D C00L H00E 107.4 . . ?
C00M C00L H00D 108.4 . . ?
C00M C00L H00E 108.4 . . ?
N009 C00M C00F 112.8(4) . . ?
N009 C00M C00L 108.8(4) . . ?
N009 C00M H00M 108.6 . . ?
C00F C00M H00M 108.6 . . ?
C00L C00M C00F 109.5(4) . . ?
C00L C00M H00M 108.6 . . ?
N00A C00N H00N 123.0 . . ?
N00B C00N N00A 114.0(6) . . ?
N00B C00N H00N 123.0 . . ?
C00E C00O H00F 109.5 . . ?
C00E C00O H00J 109.5 . . ?
C00E C00O H00K 109.5 . . ?
H00F C00O H00J 109.5 . . ?
H00F C00O H00K 109.5 . . ?
H00J C00O H00K 109.5 . . ?
N007 C00P N008 111.7(5) . . ?
N007 C00P H00P 124.2 . . ?
N008 C00P H00P 124.2 . . ?
C00I C00Q H00L 108.9 . . ?
C00I C00Q H00O 108.9 . . ?
C00J C00Q C00I 113.5(4) . . ?
C00J C00Q H00L 108.9 . . ?
C00J C00Q H00O 108.9 . . ?
H00L C00Q H00O 107.7 . . ?
N009 C00R C00K 109.8(4) . . ?
N009 C00R C00U 107.9(4) . . ?
N009 C00R C00V 111.7(4) . . ?
C00U C00R C00K 107.7(5) . . ?
C00U C00R C00V 110.6(5) . . ?
C00V C00R C00K 109.1(5) . . ?
C00R C00U H00Q 109.5 . . ?
C00R C00U H00R 109.5 . . ?
C00R C00U H00S 109.5 . . ?
H00Q C00U H00R 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
C00R C00V H00T 109.5 . . ?
C00R C00V H00U 109.5 . . ?
C00R C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?

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
Cu01 O003 C00C O004 -179.3(4) . . . . ?
Cu01 O003 C00C C00I 2.9(6) . . . . ?
Cu01 O005 C00F O002 0.5(7) 6_656 . . . ?
Cu01 O005 C00F C00M 176.8(3) 6_656 . . . ?
Cu01 N006 C00E C00K 4.1(7) . . . . ?
Cu01 N006 C00E C00O -174.5(5) . . . . ?
Cu01 N006 C00I C00C 26.1(5) . . . . ?
Cu01 N006 C00I C00Q -89.8(4) . . . . ?
Cu01 N007 C00D C00H -168.1(4) . . . . ?
Cu01 N007 C00D C00L 15.1(7) . . . . ?
Cu01 N007 C00P N008 168.6(4) . . . . ?
Cu01 N009 C00M C00F 44.9(4) . . . . ?
Cu01 N009 C00M C00L -76.8(4) . . . . ?
Cu01 N009 C00R C00K 32.7(5) . . . . ?
Cu01 N009 C00R C00U 149.9(4) . . . . ?
Cu01 N009 C00R C00V -88.4(5) . . . . ?
O002 C00F C00M N009 -22.4(6) . . . . ?
O002 C00F C00M C00L 98.8(5) . . . . ?
O003 C00C C00I N006 -19.5(6) . . . . ?
O003 C00C C00I C00Q 98.1(5) . . . . ?
O004 C00C C00I N006 162.5(5) . . . . ?
O004 C00C C00I C00Q -79.8(6) . . . . ?
O005 C00F C00M N009 160.9(4) . . . . ?
O005 C00F C00M C00L -77.8(5) . . . . ?
N006 C00E C00K C00R 51.1(7) . . . . ?
N006 C00I C00Q C00J -77.5(6) . . . . ?
N007 C00D C00H N008 -0.1(5) . . . . ?
N007 C00D C00L C00M -30.4(7) . . . . ?
N00A C00J C00Q C00I -70.5(7) . . . . ?
N00B C00G C00J N00A -0.7(7) . . . . ?
N00B C00G C00J C00Q -179.7(5) . . . . ?
C00C C00I C00Q C00J 166.2(5) . . . . ?
C00D N007 C00P N008 0.2(6) . . . . ?
C00D C00L C00M N009 63.9(6) . . . . ?
C00D C00L C00M C00F -59.7(5) . . . . ?
C00E N006 C00I C00C -147.4(5) . . . . ?
C00E N006 C00I C00Q 96.7(6) . . . . ?
C00E C00K C00R N009 -69.5(6) . . . . ?
C00E C00K C00R C00U 173.3(5) . . . . ?
C00E C00K C00R C00V 53.2(6) . . . . ?
C00G N00B C00N N00A -1.8(8) . . . . ?
C00G C00J C00Q C00I 108.4(7) . . . . ?
C00H N008 C00P N007 -0.2(6) . . . . ?
C00H C00D C00L C00M 153.6(5) . . . . ?
C00I N006 C00E C00K 176.6(5) . . . . ?
C00I N006 C00E C00O -2.0(9) . . . . ?
C00J N00A C00N N00B 1.3(8) . . . . ?
C00L C00D C00H N008 176.4(5) . . . . ?
C00M N009 C00R C00K 163.8(4) . . . . ?
C00M N009 C00R C00U -79.1(5) . . . . ?
C00M N009 C00R C00V 42.6(6) . . . . ?
C00N N00A C00J C00G -0.3(7) . . . . ?
C00N N00A C00J C00Q 178.8(5) . . . . ?
C00N N00B C00G C00J 1.5(7) . . . . ?
C00O C00E C00K C00R -130.2(5) . . . . ?
C00P N007 C00D C00H 0.0(6) . . . . ?
C00P N007 C00D C00L -176.8(5) . . . . ?
C00P N008 C00H C00D 0.2(6) . . . . ?
C00R N009 C00M C00F -90.3(5) . . . . ?
C00R N009 C00M C00L 148.0(4) . . . . ?

_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 0.000 0.000 0.461 457.5 138.2 '12 WATER'

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(2)
2 0.08(2)

####################################################################### 
# 
# 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_mo_cu_his2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2308274'
loop_
_audit_author_name
_audit_author_address
'JATISH KUMAR'
;Indian Institute of Science Education and Research (IISER) Tirupati
India
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '0.143(C18 H23 Cu N6 O4), 0.429[H2O]'
_chemical_formula_sum            'C2.571 H4.146 Cu0.143 N0.857 O1'
_chemical_formula_weight         72.150
_chemical_absolute_configuration .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           ' P 32 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z+2/3
3 -x+y,-x,z+1/3
4 x-y,-y,-z+1/3
5 -x,-x+y,-z+2/3
6 y,x,-z

_symmetry_Int_Tables_number      154
_cell_length_a                   10.9067(8)
_cell_length_b                   10.9067(8)
_cell_length_c                   31.970(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3293.5(5)
_cell_formula_units_Z            42
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.159
_cell_measurement_theta_min      2.247
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1656 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.4383.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       plate
_exptl_crystal_F_000             1587.467
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            57692
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_device_type  'BRUKER APEX IICCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.982
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              44
_reflns_limit_l_min              -44
_reflns_number_gt                5755
_reflns_number_total             6172
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.7346
_refine_diff_density_min         -0.9333
_refine_diff_density_rms         0.1534
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.103(8)
_refine_ls_d_res_high            0.7166
_refine_ls_d_res_low             9.4455
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.0320
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+9.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1631
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(4)
 0.022(4)
2. 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
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00Q(H00Q)
3.b Secondary CH2 refined with riding coordinates:
 C00P(H00f,H00g), C00S(H00h,H00j), C00U(H00k,H00o)
3.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00C(H00C), C00I(H00I), C00M(H00M), C00N(H00N), C00R(H00R)
3.d Idealised Me refined as rotating group:
 C00O(H00a,H00d,H00e), C00V(H00p,H00s,H00t), C00W(H00u,H00v,H00w)
;
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_refinement_flags_posn
Cu01 Cu 0.77743(5) 0.17518(5) 0.472816(16) 0.01575(13) Uani 1.000000 .
O002 O 0.8421(4) -0.0519(4) 0.38729(10) 0.0247(7) Uani 1.000000 .
O003 O 0.8398(3) 0.0504(3) 0.44720(10) 0.0200(6) Uani 1.000000 .
O004 O 0.5207(3) 0.0158(3) 0.48805(10) 0.0195(6) Uani 1.000000 .
O005 O 0.3780(3) 0.0175(3) 0.53768(10) 0.0200(6) Uani 1.000000 .
N006 N 0.7400(4) 0.2002(4) 0.41436(11) 0.0160(6) Uani 1.000000 .
N007 N 0.4936(5) -0.0058(4) 0.31558(13) 0.0275(9) Uani 1.000000 .
N008 N 0.8139(4) 0.1274(4) 0.52948(11) 0.0192(7) Uani 1.000000 .
N00B N 0.8601(4) 0.0128(4) 0.57728(13) 0.0219(8) Uani 1.000000 .
H00B H 0.8930(4) -0.0379(4) 0.58902(13) 0.0262(9) Uiso 1.000000 R
N00C N 0.3306(4) 0.0514(4) 0.33185(14) 0.0305(9) Uani 1.000000 .
H00C H 0.2647(4) 0.0748(4) 0.32883(14) 0.0366(11) Uiso 1.000000 R
N00D N 0.7103(4) 0.3018(3) 0.49798(11) 0.0164(7) Uani 1.000000 .
C00F C 0.7395(5) 0.3091(4) 0.39917(14) 0.0178(8) Uani 1.000000 .
C00G C 0.8113(4) 0.0236(4) 0.40926(14) 0.0169(8) Uani 1.000000 .
C00H C 0.4799(4) -0.0048(4) 0.35835(15) 0.0191(8) Uani 1.000000 .
C00I C 0.3805(5) 0.0308(5) 0.36861(16) 0.0256(9) Uani 1.000000 .
H00I H 0.3517(5) 0.0394(5) 0.39598(16) 0.0307(11) Uiso 1.000000 R
C00J C 0.4916(4) 0.0733(4) 0.51660(13) 0.0156(8) Uani 1.000000 .
C00K C 0.7516(4) 0.1320(4) 0.56660(14) 0.0189(8) Uani 1.000000 .
C00L C 0.7272(4) 0.0847(4) 0.38804(13) 0.0160(7) Uani 1.000000 .
H00L H 0.7641(4) 0.1193(4) 0.35925(13) 0.0192(9) Uiso 1.000000 R
C00M C 0.7820(5) 0.0627(5) 0.59669(14) 0.0200(8) Uani 1.000000 .
H00M H 0.7546(5) 0.0514(5) 0.62527(14) 0.0240(10) Uiso 1.000000 R
C00N C 0.4010(6) 0.0291(5) 0.30102(16) 0.0289(10) Uani 1.000000 .
H00N H 0.3863(6) 0.0375(5) 0.27212(16) 0.0346(12) Uiso 1.000000 R
C00O C 0.7230(6) 0.3373(5) 0.35438(15) 0.0259(10) Uani 1.000000 .
H00a H 0.725(4) 0.265(3) 0.33672(19) 0.0389(14) Uiso 1.000000 GR
H00d H 0.633(2) 0.335(4) 0.3507(3) 0.0389(14) Uiso 1.000000 GR
H00e H 0.801(2) 0.4307(19) 0.3464(4) 0.0389(14) Uiso 1.000000 GR
C00P C 0.6758(5) 0.2145(4) 0.57092(14) 0.0177(8) Uani 1.000000 .
H00f H 0.6041(5) 0.1710(4) 0.59336(14) 0.0212(9) Uiso 1.000000 R
H00g H 0.7449(5) 0.3121(4) 0.57984(14) 0.0212(9) Uiso 1.000000 R
C00Q C 0.6022(4) 0.2225(4) 0.53119(14) 0.0159(8) Uani 1.000000 .
H00Q H 0.5521(4) 0.2759(4) 0.53776(14) 0.0190(9) Uiso 1.000000 R
C00R C 0.8777(5) 0.0546(5) 0.53740(15) 0.0243(9) Uani 1.000000 .
H00R H 0.9296(5) 0.0344(5) 0.51737(15) 0.0291(11) Uiso 1.000000 R
C00S C 0.5698(4) -0.0364(4) 0.38653(14) 0.0192(8) Uani 1.000000 .
H00h H 0.5300(4) -0.0534(4) 0.41516(14) 0.0231(10) Uiso 1.000000 R
H00j H 0.5662(4) -0.1244(4) 0.37690(14) 0.0231(10) Uiso 1.000000 R
C00T C 0.6728(5) 0.3850(5) 0.46854(14) 0.0196(8) Uani 1.000000 .
C00U C 0.7663(4) 0.4282(4) 0.42927(14) 0.0180(8) Uani 1.000000 .
H00k H 0.8665(4) 0.4748(4) 0.43826(14) 0.0216(10) Uiso 1.000000 R
H00o H 0.7530(4) 0.4994(4) 0.41384(14) 0.0216(10) Uiso 1.000000 R
C00V C 0.7064(6) 0.5245(5) 0.49078(17) 0.0305(11) Uani 1.000000 .
H00p H 0.645(3) 0.5029(6) 0.5154(7) 0.0458(16) Uiso 1.000000 GR
H00s H 0.8058(13) 0.575(2) 0.4995(11) 0.0458(16) Uiso 1.000000 GR
H00t H 0.689(4) 0.5841(19) 0.4715(4) 0.0458(16) Uiso 1.000000 GR
C00W C 0.5191(5) 0.3047(6) 0.45529(17) 0.0289(10) Uani 1.000000 .
H00u H 0.4938(13) 0.2084(15) 0.4470(12) 0.0433(16) Uiso 1.000000 GR
H00v H 0.4592(6) 0.301(4) 0.4787(4) 0.0433(16) Uiso 1.000000 GR
H00w H 0.5048(10) 0.353(2) 0.4316(8) 0.0433(16) Uiso 1.000000 GR


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
Cu01 O003 1.978(3) . ?
Cu01 N006 1.961(4) . ?
Cu01 N008 1.979(4) . ?
Cu01 N00D 2.025(3) . ?
O002 C00G 1.249(5) . ?
O003 C00G 1.250(5) . ?
O004 C00J 1.235(5) . ?
O005 C00J 1.267(5) . ?
N006 C00F 1.286(5) . ?
N006 C00L 1.463(5) . ?
N007 C00H 1.376(6) . ?
N007 C00N 1.328(7) . ?
N008 C00K 1.381(5) . ?
N008 C00R 1.317(6) . ?
N00B H00B 0.8800 . ?
N00B C00M 1.367(6) . ?
N00B C00R 1.335(6) . ?
N00C H00C 0.8800 . ?
N00C C00I 1.360(6) . ?
N00C C00N 1.344(7) . ?
N00D C00Q 1.499(5) . ?
N00D C00T 1.499(5) . ?
C00F C00O 1.494(6) . ?
C00F C00U 1.523(6) . ?
C00G C00L 1.535(6) . ?
C00H C00I 1.361(6) . ?
C00H C00S 1.493(6) . ?
C00I H00I 0.9500 . ?
C00J C00Q 1.535(5) . ?
C00K C00M 1.362(6) . ?
C00K C00P 1.503(6) . ?
C00L H00L 1.0000 . ?
C00L C00S 1.557(6) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00a 0.9800 . ?
C00O H00d 0.9800 . ?
C00O H00e 0.9800 . ?
C00P H00f 0.9900 . ?
C00P H00g 0.9900 . ?
C00P C00Q 1.528(6) . ?
C00Q H00Q 1.0000 . ?
C00R H00R 0.9500 . ?
C00S H00h 0.9900 . ?
C00S H00j 0.9900 . ?
C00T C00U 1.535(6) . ?
C00T C00V 1.549(6) . ?
C00T C00W 1.513(6) . ?
C00U H00k 0.9900 . ?
C00U H00o 0.9900 . ?
C00V H00p 0.9800 . ?
C00V H00s 0.9800 . ?
C00V H00t 0.9800 . ?
C00W H00u 0.9800 . ?
C00W H00v 0.9800 . ?
C00W H00w 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
N006 Cu01 O003 82.44(13) . . ?
N008 Cu01 O003 90.83(14) . . ?
N008 Cu01 N006 172.77(14) . . ?
N00D Cu01 O003 178.70(14) . . ?
N00D Cu01 N006 96.44(14) . . ?
N00D Cu01 N008 90.26(14) . . ?
C00G O003 Cu01 115.6(3) . . ?
C00F N006 Cu01 125.9(3) . . ?
C00L N006 Cu01 111.4(3) . . ?
C00L N006 C00F 122.4(4) . . ?
C00N N007 C00H 104.2(4) . . ?
C00K N008 Cu01 127.6(3) . . ?
C00R N008 Cu01 124.8(3) . . ?
C00R N008 C00K 105.9(4) . . ?
C00M N00B H00B 126.0(3) . . ?
C00R N00B H00B 126.0(3) . . ?
C00R N00B C00M 108.1(4) . . ?
C00I N00C H00C 126.5(3) . . ?
C00N N00C H00C 126.5(3) . . ?
C00N N00C C00I 107.0(4) . . ?
C00Q N00D Cu01 109.6(2) . . ?
C00T N00D Cu01 117.7(3) . . ?
C00T N00D C00Q 114.8(3) . . ?
C00O C00F N006 127.5(4) . . ?
C00U C00F N006 117.5(4) . . ?
C00U C00F C00O 115.0(4) . . ?
O003 C00G O002 125.6(4) . . ?
C00L C00G O002 117.0(4) . . ?
C00L C00G O003 117.4(3) . . ?
C00I C00H N007 110.3(4) . . ?
C00S C00H N007 120.8(4) . . ?
C00S C00H C00I 129.0(4) . . ?
C00H C00I N00C 106.3(4) . . ?
H00I C00I N00C 126.9(3) . . ?
H00I C00I C00H 126.9(3) . . ?
O005 C00J O004 125.9(4) . . ?
C00Q C00J O004 119.9(4) . . ?
C00Q C00J O005 114.1(3) . . ?
C00M C00K N008 109.1(4) . . ?
C00P C00K N008 121.9(4) . . ?
C00P C00K C00M 128.8(4) . . ?
C00G C00L N006 107.4(3) . . ?
H00L C00L N006 110.9(2) . . ?
H00L C00L C00G 110.9(2) . . ?
C00S C00L N006 109.8(3) . . ?
C00S C00L C00G 106.9(3) . . ?
C00S C00L H00L 110.9(2) . . ?
C00K C00M N00B 105.8(4) . . ?
H00M C00M N00B 127.1(3) . . ?
H00M C00M C00K 127.1(3) . . ?
N00C C00N N007 112.3(4) . . ?
H00N C00N N007 123.9(3) . . ?
H00N C00N N00C 123.9(3) . . ?
H00a C00O C00F 109.5 . . ?
H00d C00O C00F 109.5 . . ?
H00d C00O H00a 109.5 . . ?
H00e C00O C00F 109.5 . . ?
H00e C00O H00a 109.5 . . ?
H00e C00O H00d 109.5 . . ?
H00f C00P C00K 108.6(2) . . ?
H00g C00P C00K 108.6(2) . . ?
H00g C00P H00f 107.5 . . ?
C00Q C00P C00K 114.8(4) . . ?
C00Q C00P H00f 108.6(2) . . ?
C00Q C00P H00g 108.6(2) . . ?
C00J C00Q N00D 111.8(3) . . ?
C00P C00Q N00D 109.7(3) . . ?
C00P C00Q C00J 110.4(3) . . ?
H00Q C00Q N00D 108.3(2) . . ?
H00Q C00Q C00J 108.3(2) . . ?
H00Q C00Q C00P 108.3(2) . . ?
N00B C00R N008 111.1(4) . . ?
H00R C00R N008 124.5(3) . . ?
H00R C00R N00B 124.5(3) . . ?
C00L C00S C00H 113.3(3) . . ?
H00h C00S C00H 108.9(2) . . ?
H00h C00S C00L 108.9(2) . . ?
H00j C00S C00H 108.9(2) . . ?
H00j C00S C00L 108.9(2) . . ?
H00j C00S H00h 107.7 . . ?
C00U C00T N00D 111.1(3) . . ?
C00V C00T N00D 107.7(4) . . ?
C00V C00T C00U 106.2(4) . . ?
C00W C00T N00D 112.6(4) . . ?
C00W C00T C00U 108.8(4) . . ?
C00W C00T C00V 110.3(4) . . ?
C00T C00U C00F 116.1(3) . . ?
H00k C00U C00F 108.3(2) . . ?
H00k C00U C00T 108.3(2) . . ?
H00o C00U C00F 108.3(2) . . ?
H00o C00U C00T 108.3(2) . . ?
H00o C00U H00k 107.4 . . ?
H00p C00V C00T 109.5 . . ?
H00s C00V C00T 109.5 . . ?
H00s C00V H00p 109.5 . . ?
H00t C00V C00T 109.5 . . ?
H00t C00V H00p 109.5 . . ?
H00t C00V H00s 109.5 . . ?
H00u C00W C00T 109.5 . . ?
H00v C00W C00T 109.5 . . ?
H00v C00W H00u 109.5 . . ?
H00w C00W C00T 109.5 . . ?
H00w C00W H00u 109.5 . . ?
H00w C00W H00v 109.5 . . ?

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
Cu01 O003 C00G O002 179.5(3) . . . . ?
Cu01 O003 C00G C00L -2.5(3) . . . . ?
Cu01 N006 C00F C00O 174.7(3) . . . . ?
Cu01 N006 C00F C00U -1.7(4) . . . . ?
Cu01 N006 C00L C00G -25.5(3) . . . . ?
Cu01 N006 C00L C00S 90.4(3) . . . . ?
Cu01 N008 C00K C00M 166.9(4) . . . . ?
Cu01 N008 C00K C00P -18.1(4) . . . . ?
Cu01 N008 C00R N00B -166.5(4) . . . . ?
Cu01 N00D C00Q C00J -45.9(3) . . . . ?
Cu01 N00D C00Q C00P 76.9(3) . . . . ?
Cu01 N00D C00T C00U -33.0(3) . . . . ?
Cu01 N00D C00T C00V -148.9(3) . . . . ?
Cu01 N00D C00T C00W 89.3(3) . . . . ?
O002 C00G C00L N006 -163.2(4) . . . . ?
O002 C00G C00L C00S 79.1(4) . . . . ?
O003 C00G C00L N006 18.6(4) . . . . ?
O003 C00G C00L C00S -99.2(4) . . . . ?
O004 C00J C00Q N00D 22.8(4) . . . . ?
O004 C00J C00Q C00P -99.7(4) . . . . ?
O005 C00J C00Q N00D -160.8(3) . . . . ?
O005 C00J C00Q C00P 76.7(4) . . . . ?
N006 C00F C00U C00T -52.4(4) . . . . ?
N006 C00L C00S C00H 77.0(4) . . . . ?
N007 C00H C00I N00C 0.4(4) . . . . ?
N007 C00H C00S C00L 72.1(4) . . . . ?
N007 C00N N00C C00I 0.4(5) . . . . ?
N008 C00K C00M N00B -1.5(4) . . . . ?
N008 C00K C00P C00Q 32.1(4) . . . . ?
N008 C00R N00B C00M -0.9(5) . . . . ?
N00B C00M C00K C00P -176.1(3) . . . . ?
N00C C00I C00H C00S 178.9(3) . . . . ?
N00D C00Q C00P C00K -64.3(4) . . . . ?
N00D C00T C00U C00F 70.3(4) . . . . ?
C00F C00U C00T C00V -172.9(4) . . . . ?
C00F C00U C00T C00W -54.2(4) . . . . ?
C00G C00L C00S C00H -166.8(3) . . . . ?
C00J C00Q C00P C00K 59.4(4) . . . . ?

_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 0.000 0.000 -0.332 505.7 193.5 '18 WATER'


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(4)
2 0.022(4)

