# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_H2L1
_database_code_depnum_ccdc_archive 'CCDC 2404017'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 N2 O3, H2 O'
_chemical_formula_sum            'C16 H18 N2 O4'
_chemical_formula_weight         302.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   4.86772(10)
_cell_length_b                   13.6394(2)
_cell_length_c                   22.0354(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1462.99(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    149.98(16)
_cell_measurement_theta_max      77.4740
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8671
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.795
_diffrn_reflns_theta_min         3.811
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  17.00   0.50    0.12    --  -38.50  97.00 174.00  178
  2  ω      4.00  83.00   0.50    0.12    --   49.06 -97.00  65.00  158
  3  ω     40.00 107.00   0.50    0.69    --  106.83 -97.00  65.00  134
  4  ω    104.00 174.00   0.50    0.69    --  106.83  97.00 174.00  140
  5  ω    -42.00  28.00   0.50    0.12    --  -38.50  37.00 -90.00  140
  6  ω   -101.00 -27.00   0.50    0.12    --  -38.50 -57.00 -30.00  148
  7  ω    102.00 171.00   0.50    0.69    --  106.83  45.00 -60.00  138
  8  ω     42.00 111.00   0.50    0.69    --  106.83 -45.00  60.00  138
  9  ω    102.00 171.00   0.50    0.69    --  106.83  45.00 -30.00  138
 10  ω     44.00 112.00   0.50    0.69    --  106.83-125.00 -30.00  136
 11  ω    103.00 171.00   0.50    0.69    --  106.83  77.00-180.00  136
 12  ω     42.00 111.00   0.50    0.69    --  106.83 -45.00-180.00  138
 13  ω     38.00 112.00   0.50    0.12    --   49.06  57.00-180.00  148
;
_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      -0.0310373000
_diffrn_orient_matrix_UB_12      0.0992685000
_diffrn_orient_matrix_UB_13      -0.0326667000
_diffrn_orient_matrix_UB_21      0.1055191000
_diffrn_orient_matrix_UB_22      0.0532268000
_diffrn_orient_matrix_UB_23      0.0570245000
_diffrn_orient_matrix_UB_31      0.2966991000
_diffrn_orient_matrix_UB_32      -0.0085350000
_diffrn_orient_matrix_UB_33      -0.0236919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                2765
_reflns_number_total             2943
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O4-H4A = O4-H4B
 0.87 with sigma of 0.02
 H4A-H4B
 1.38 with sigma of 0.04
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C12(H12), C16(H16), C15(H15), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0176(3) 0.35053(11) 0.66589(7) 0.0256(4) Uani 1 1 d . . . . .
H1 H 0.125589 0.335962 0.694215 0.038 Uiso 1 1 calc R U . . .
O2 O -0.3527(3) 0.37595(11) 0.58308(8) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.6094(4) 0.35316(11) 0.80182(8) 0.0326(4) Uani 1 1 d . . . . .
O4 O 0.5413(4) 0.48144(12) 0.70758(8) 0.0326(4) Uani 1 1 d D . . . .
H4A H 0.543(8) 0.439(2) 0.7375(12) 0.049 Uiso 1 1 d D U . . .
H4B H 0.639(7) 0.454(2) 0.6796(12) 0.049 Uiso 1 1 d D U . . .
N1 N 0.2864(4) 0.22637(14) 0.73914(8) 0.0227(4) Uani 1 1 d . . . . .
N2 N 0.4752(4) 0.19680(14) 0.78225(8) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.8326(4) 0.22597(15) 0.85678(9) 0.0194(4) Uani 1 1 d . . . . .
C1 C -0.1154(4) 0.26890(15) 0.64701(9) 0.0206(4) Uani 1 1 d . . . . .
C4 C -0.4618(4) 0.20128(15) 0.58004(9) 0.0202(4) Uani 1 1 d . . . . .
H4 H -0.597114 0.210690 0.549515 0.024 Uiso 1 1 calc R U . . .
C8 C -0.0635(5) 0.17491(16) 0.66960(9) 0.0215(4) Uani 1 1 d . . . . .
C7 C -0.2152(5) 0.09491(16) 0.64709(10) 0.0229(4) Uani 1 1 d . . . . .
H7 H -0.182023 0.031387 0.663184 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6299(5) 0.26438(16) 0.81124(9) 0.0215(4) Uani 1 1 d . . . . .
C5 C -0.4108(4) 0.10625(15) 0.60225(10) 0.0213(4) Uani 1 1 d . . . . .
C2 C -0.3182(5) 0.28092(15) 0.60196(10) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.1427(5) 0.15681(16) 0.71595(10) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.172192 0.091537 0.729513 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8732(5) 0.12605(16) 0.86804(10) 0.0233(5) Uani 1 1 d . . . . .
H12 H 0.769815 0.078423 0.846406 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9886(5) 0.29459(16) 0.88854(10) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.964810 0.362486 0.880487 0.028 Uiso 1 1 calc R U . . .
C15 C 1.1777(5) 0.26493(17) 0.93167(10) 0.0255(5) Uani 1 1 d . . . . .
H15 H 1.281137 0.312389 0.953425 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0653(5) 0.09682(16) 0.91095(10) 0.0256(5) Uani 1 1 d . . . . .
H13 H 1.093794 0.028967 0.918366 0.031 Uiso 1 1 calc R U . . .
C14 C 1.2162(5) 0.16583(18) 0.94314(10) 0.0256(5) Uani 1 1 d . . . . .
H14 H 1.345144 0.145293 0.972894 0.031 Uiso 1 1 calc R U . . .
C6 C -0.5652(5) 0.02003(16) 0.57709(11) 0.0276(5) Uani 1 1 d . . . . .
H6A H -0.762344 0.034550 0.576918 0.041 Uiso 1 1 calc R U . . .
H6B H -0.530516 -0.037739 0.602407 0.041 Uiso 1 1 calc R U . . .
H6C H -0.503434 0.007001 0.535536 0.041 Uiso 1 1 calc R U . . .
C3 C -0.5734(5) 0.39472(17) 0.54230(11) 0.0275(5) Uani 1 1 d . . . . .
H3A H -0.541919 0.359296 0.504240 0.041 Uiso 1 1 calc R U . . .
H3B H -0.584051 0.465223 0.534055 0.041 Uiso 1 1 calc R U . . .
H3C H -0.746195 0.372562 0.560550 0.041 Uiso 1 1 calc R U . . .
H2 H 0.493(7) 0.132(2) 0.7893(13) 0.034(8) 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
O1 H1 0.8400 . ?
O1 C1 1.353(3) . ?
O2 C2 1.372(2) . ?
O2 C3 1.424(3) . ?
O3 C10 1.233(3) . ?
O4 H4A 0.88(2) . ?
O4 H4B 0.86(2) . ?
N1 N2 1.382(2) . ?
N1 C9 1.285(3) . ?
N2 C10 1.351(3) . ?
N2 H2 0.90(3) . ?
C11 C10 1.502(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.394(3) . ?
C1 C8 1.398(3) . ?
C1 C2 1.409(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C2 1.379(3) . ?
C8 C7 1.408(3) . ?
C8 C9 1.453(3) . ?
C7 H7 0.9500 . ?
C7 C5 1.381(3) . ?
C5 C6 1.502(3) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C1 O1 H1 109.5 . . ?
C2 O2 C3 116.97(17) . . ?
H4A O4 H4B 104(3) . . ?
C9 N1 N2 114.83(19) . . ?
N1 N2 H2 118(2) . . ?
C10 N2 N1 119.78(19) . . ?
C10 N2 H2 122(2) . . ?
C12 C11 C10 123.44(19) . . ?
C16 C11 C10 117.33(18) . . ?
C16 C11 C12 119.2(2) . . ?
O1 C1 C8 123.93(19) . . ?
O1 C1 C2 117.12(18) . . ?
C8 C1 C2 118.95(19) . . ?
C5 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C5 120.93(19) . . ?
C1 C8 C7 119.4(2) . . ?
C1 C8 C9 122.1(2) . . ?
C7 C8 C9 118.57(19) . . ?
C8 C7 H7 119.1 . . ?
C5 C7 C8 121.8(2) . . ?
C5 C7 H7 119.1 . . ?
O3 C10 N2 123.1(2) . . ?
O3 C10 C11 120.6(2) . . ?
N2 C10 C11 116.38(18) . . ?
C4 C5 C6 120.29(19) . . ?
C7 C5 C4 118.28(19) . . ?
C7 C5 C6 121.43(19) . . ?
O2 C2 C1 114.15(18) . . ?
O2 C2 C4 125.18(19) . . ?
C4 C2 C1 120.67(19) . . ?
N1 C9 C8 122.0(2) . . ?
N1 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
O1 C1 C8 C7 179.57(19) . . . . ?
O1 C1 C8 C9 -0.3(3) . . . . ?
O1 C1 C2 O2 0.1(3) . . . . ?
O1 C1 C2 C4 179.60(19) . . . . ?
N1 N2 C10 O3 1.0(3) . . . . ?
N1 N2 C10 C11 -179.19(17) . . . . ?
N2 N1 C9 C8 -179.46(18) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C11 C16 C15 C14 0.8(3) . . . . ?
C1 C8 C7 C5 1.3(3) . . . . ?
C1 C8 C9 N1 0.8(3) . . . . ?
C8 C1 C2 O2 179.94(19) . . . . ?
C8 C1 C2 C4 -0.6(3) . . . . ?
C8 C7 C5 C4 -1.6(3) . . . . ?
C8 C7 C5 C6 178.0(2) . . . . ?
C7 C8 C9 N1 -179.1(2) . . . . ?
C10 C11 C12 C13 180.0(2) . . . . ?
C10 C11 C16 C15 179.4(2) . . . . ?
C5 C4 C2 O2 179.8(2) . . . . ?
C5 C4 C2 C1 0.3(3) . . . . ?
C2 C1 C8 C7 -0.2(3) . . . . ?
C2 C1 C8 C9 179.9(2) . . . . ?
C2 C4 C5 C7 0.7(3) . . . . ?
C2 C4 C5 C6 -178.9(2) . . . . ?
C9 N1 N2 C10 -177.50(19) . . . . ?
C9 C8 C7 C5 -178.77(19) . . . . ?
C12 C11 C10 O3 -177.6(2) . . . . ?
C12 C11 C10 N2 2.6(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C16 C11 C10 O3 1.7(3) . . . . ?
C16 C11 C10 N2 -178.11(19) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C16 C15 C14 C13 0.3(4) . . . . ?
C3 O2 C2 C1 -173.67(19) . . . . ?
C3 O2 C2 C4 6.9(3) . . . . ?

_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 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.438
####################################################################### 
# 
# 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 2404020'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Cu4 N4 O12'
_chemical_formula_sum            'C52 H68 Cu4 N4 O12'
_chemical_formula_weight         1195.26
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.2634(9)
_cell_length_b                   15.2634(9)
_cell_length_c                   11.3683(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2648.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    610
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44800
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2357
_reflns_number_total             2403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0156
_refine_ls_restrained_S_all      1.065
_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)+(0.0254P)²+1.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98707
 0.01293
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_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 0.58568(2) 0.57021(2) 0.09166(3) 0.01759(9) Uani 1 1 d . . . . .
O2 O 0.59284(13) 0.69319(12) 0.11150(17) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.60656(15) 0.86165(13) 0.0863(2) 0.0385(5) Uani 1 1 d . . . . .
O1 O 0.57876(12) 0.44371(11) 0.07661(16) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.64205(14) 0.54498(14) 0.24164(19) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.62366(18) 0.73518(17) 0.2012(3) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.62920(19) 0.82956(18) 0.1948(3) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.65371(18) 0.87862(18) 0.2892(3) 0.0270(6) Uani 1 1 d . . . . .
H4 H 0.654331 0.940655 0.282521 0.032 Uiso 1 1 calc R U . . .
C5 C 0.67843(16) 0.83924(17) 0.3977(3) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.68142(16) 0.74938(17) 0.4027(3) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.701811 0.721999 0.472572 0.029 Uiso 1 1 calc R U . . .
C8 C 0.65500(17) 0.69625(18) 0.3068(2) 0.0216(6) Uani 1 1 d . . . . .
C3 C 0.6179(3) 0.9525(2) 0.0693(3) 0.0477(9) Uani 1 1 d . . . . .
H3A H 0.577427 0.984641 0.120526 0.072 Uiso 1 1 calc R U . . .
H3B H 0.605741 0.967274 -0.012995 0.072 Uiso 1 1 calc R U . . .
H3C H 0.678302 0.968771 0.088600 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7017(2) 0.8964(2) 0.5017(3) 0.0312(7) Uani 1 1 d . . . . .
H6A H 0.648028 0.920983 0.535687 0.047 Uiso 1 1 calc R U . . .
H6B H 0.740002 0.944142 0.475681 0.047 Uiso 1 1 calc R U . . .
H6C H 0.732046 0.861188 0.561108 0.047 Uiso 1 1 calc R U . . .
C9 C 0.66422(17) 0.60261(18) 0.3189(2) 0.0221(5) Uani 1 1 d . . . . .
H9 H 0.688864 0.581553 0.390219 0.026 Uiso 1 1 calc R U . . .
C10 C 0.65765(18) 0.44944(17) 0.2629(2) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.58730(19) 0.4147(2) 0.3465(2) 0.0292(6) Uani 1 1 d . . . . .
H13A H 0.591272 0.445635 0.421897 0.044 Uiso 1 1 calc R U . . .
H13B H 0.596274 0.351850 0.359318 0.044 Uiso 1 1 calc R U . . .
H13C H 0.529261 0.424388 0.312028 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7494(2) 0.4312(2) 0.3103(3) 0.0313(7) Uani 1 1 d . . . . .
H12A H 0.792522 0.464010 0.264123 0.047 Uiso 1 1 calc R U . . .
H12B H 0.761896 0.368354 0.304512 0.047 Uiso 1 1 calc R U . . .
H12C H 0.752672 0.449461 0.392856 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6500(2) 0.40683(18) 0.1420(2) 0.0254(6) Uani 1 1 d . . . . .
H11A H 0.705287 0.415493 0.097980 0.031 Uiso 1 1 calc R U . . .
H11B H 0.640579 0.343043 0.151399 0.031 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 1.8939(18) . ?
Cu1 O1 1.9691(18) 4_655 ?
Cu1 O1 1.9412(16) . ?
Cu1 N1 1.948(2) . ?
O2 C1 1.293(4) . ?
O3 C2 1.371(4) . ?
O3 C3 1.411(4) . ?
O1 C11 1.432(3) . ?
N1 C9 1.288(3) . ?
N1 C10 1.497(3) . ?
C1 C2 1.445(4) . ?
C1 C8 1.422(4) . ?
C2 C4 1.361(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(4) . ?
C5 C7 1.374(4) . ?
C5 C6 1.511(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(4) . ?
C8 C9 1.443(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C13 1.529(4) . ?
C10 C12 1.526(4) . ?
C10 C11 1.525(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

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 O1 178.20(8) . . ?
O2 Cu1 O1 93.62(8) . 4_655 ?
O2 Cu1 N1 93.79(9) . . ?
O1 Cu1 O1 88.16(8) . 4_655 ?
O1 Cu1 N1 84.53(8) . . ?
N1 Cu1 O1 164.56(8) . 4_655 ?
C1 O2 Cu1 127.32(17) . . ?
C2 O3 C3 116.3(2) . . ?
Cu1 O1 Cu1 108.41(8) . 3_565 ?
C11 O1 Cu1 107.70(14) . . ?
C11 O1 Cu1 117.70(15) . 3_565 ?
C9 N1 Cu1 125.29(19) . . ?
C9 N1 C10 120.9(2) . . ?
C10 N1 Cu1 113.81(16) . . ?
O2 C1 C2 118.4(2) . . ?
O2 C1 C8 125.5(2) . . ?
C8 C1 C2 116.1(2) . . ?
O3 C2 C1 112.8(2) . . ?
C4 C2 O3 125.6(3) . . ?
C4 C2 C1 121.6(3) . . ?
C2 C4 H4 119.2 . . ?
C2 C4 C5 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.8(2) . . ?
C7 C5 C4 117.8(3) . . ?
C7 C5 C6 122.4(3) . . ?
C5 C7 H7 119.0 . . ?
C5 C7 C8 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C1 C8 C9 121.8(2) . . ?
C7 C8 C1 120.4(2) . . ?
C7 C8 C9 117.8(2) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 C8 125.9(2) . . ?
N1 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
N1 C10 C13 109.0(2) . . ?
N1 C10 C12 112.4(2) . . ?
N1 C10 C11 105.0(2) . . ?
C12 C10 C13 111.2(2) . . ?
C11 C10 C13 111.0(2) . . ?
C11 C10 C12 108.1(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C11 C10 111.0(2) . . ?
O1 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?

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 O2 C1 C2 175.33(19) . . . . ?
Cu1 O2 C1 C8 -3.2(4) . . . . ?
Cu1 O1 C11 C10 46.1(3) . . . . ?
Cu1 O1 C11 C10 168.92(16) 3_565 . . . ?
Cu1 N1 C9 C8 -2.8(4) . . . . ?
Cu1 N1 C10 C13 -101.4(2) . . . . ?
Cu1 N1 C10 C12 134.9(2) . . . . ?
Cu1 N1 C10 C11 17.6(2) . . . . ?
O2 C1 C2 O3 -5.1(4) . . . . ?
O2 C1 C2 C4 174.2(3) . . . . ?
O2 C1 C8 C7 -175.4(3) . . . . ?
O2 C1 C8 C9 7.0(4) . . . . ?
O3 C2 C4 C5 -178.3(3) . . . . ?
O1 Cu1 O2 C1 -168.5(2) 4_655 . . . ?
N1 Cu1 O2 C1 -2.1(2) . . . . ?
N1 C10 C11 O1 -41.1(3) . . . . ?
C1 C2 C4 C5 2.5(4) . . . . ?
C1 C8 C9 N1 -3.7(4) . . . . ?
C2 C1 C8 C7 6.0(4) . . . . ?
C2 C1 C8 C9 -171.6(3) . . . . ?
C2 C4 C5 C7 3.4(4) . . . . ?
C2 C4 C5 C6 -177.5(3) . . . . ?
C4 C5 C7 C8 -4.5(4) . . . . ?
C5 C7 C8 C1 -0.4(4) . . . . ?
C5 C7 C8 C9 177.3(2) . . . . ?
C7 C8 C9 N1 178.6(3) . . . . ?
C8 C1 C2 O3 173.5(2) . . . . ?
C8 C1 C2 C4 -7.1(4) . . . . ?
C3 O3 C2 C1 -174.4(3) . . . . ?
C3 O3 C2 C4 6.3(4) . . . . ?
C6 C5 C7 C8 176.5(3) . . . . ?
C9 N1 C10 C13 77.9(3) . . . . ?
C9 N1 C10 C12 -45.8(3) . . . . ?
C9 N1 C10 C11 -163.1(2) . . . . ?
C10 N1 C9 C8 178.0(2) . . . . ?
C13 C10 C11 O1 76.6(3) . . . . ?
C12 C10 C11 O1 -161.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98707
2 0.01293

####################################################################### 
# 
# 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-4
_database_code_depnum_ccdc_archive 'CCDC 2404021'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Cu N O3'
_chemical_formula_sum            'C12 H15 Cu N O3'
_chemical_formula_weight         284.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.89510(10)
_cell_length_b                   12.8395(2)
_cell_length_c                   10.8447(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.3780(10)
_cell_angle_gamma                90
_cell_volume                     1182.02(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26264
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2860
_reflns_number_total             3031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+0.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9)
1.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_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 0.15170(2) 0.53833(2) 0.47711(2) 0.01474(6) Uani 1 1 d . . . . .
O1 O 0.24191(10) 0.50272(7) 0.34525(8) 0.01837(16) Uani 1 1 d . . . . .
O2 O 0.33743(11) 0.42877(8) 0.14149(9) 0.02622(19) Uani 1 1 d . . . . .
O3 O 0.01692(10) 0.56190(7) 0.58331(9) 0.02010(17) Uani 1 1 d . . . . .
N1 N 0.30662(11) 0.64476(7) 0.55494(9) 0.01662(18) Uani 1 1 d . . . . .
C1 C 0.37060(13) 0.54095(8) 0.32881(11) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.42078(13) 0.50591(9) 0.22234(11) 0.0179(2) Uani 1 1 d . . . . .
C4 C 0.55621(14) 0.54314(9) 0.20088(11) 0.0197(2) Uani 1 1 d . . . . .
H4 H 0.584328 0.518678 0.128080 0.024 Uiso 1 1 calc R U . . .
C5 C 0.65390(13) 0.61632(10) 0.28372(11) 0.0200(2) Uani 1 1 d . . . . .
C7 C 0.60741(13) 0.65167(9) 0.38666(11) 0.0195(2) Uani 1 1 d . . . . .
H7 H 0.671492 0.701139 0.443916 0.023 Uiso 1 1 calc R U . . .
C8 C 0.46740(13) 0.61675(9) 0.40997(10) 0.0164(2) Uani 1 1 d . . . . .
C3 C 0.18313(17) 0.46020(13) 0.06652(14) 0.0340(3) Uani 1 1 d . . . . .
H3A H 0.123374 0.483117 0.124279 0.051 Uiso 1 1 calc R U . . .
H3B H 0.128986 0.401307 0.014409 0.051 Uiso 1 1 calc R U . . .
H3C H 0.191177 0.517726 0.009435 0.051 Uiso 1 1 calc R U . . .
C6 C 0.80056(15) 0.65649(11) 0.25727(13) 0.0267(3) Uani 1 1 d . . . . .
H6A H 0.855025 0.705056 0.325766 0.040 Uiso 1 1 calc R U . . .
H6B H 0.771584 0.692559 0.173829 0.040 Uiso 1 1 calc R U . . .
H6C H 0.870404 0.597954 0.255019 0.040 Uiso 1 1 calc R U . . .
C9 C 0.42839(13) 0.66347(9) 0.51727(11) 0.0181(2) Uani 1 1 d . . . . .
H9 H 0.500508 0.713726 0.565719 0.022 Uiso 1 1 calc R U . . .
C10 C 0.29639(14) 0.70468(10) 0.66886(12) 0.0213(2) Uani 1 1 d . . . . .
H10A H 0.355026 0.770826 0.673517 0.026 Uiso 1 1 calc R U . . .
H10B H 0.347596 0.664369 0.748105 0.026 Uiso 1 1 calc R U . . .
C11 C 0.12784(15) 0.72900(10) 0.66502(14) 0.0248(2) Uani 1 1 d . . . . .
H11A H 0.072130 0.760487 0.580365 0.030 Uiso 1 1 calc R U . . .
H11B H 0.129102 0.780899 0.732841 0.030 Uiso 1 1 calc R U . . .
C12 C 0.03768(16) 0.63320(10) 0.68545(13) 0.0265(3) Uani 1 1 d . . . . .
H12A H 0.096037 0.599080 0.767680 0.032 Uiso 1 1 calc R U . . .
H12B H -0.066589 0.654625 0.691963 0.032 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 Cu1 3.0494(3) 3_566 ?
Cu1 O1 1.8930(8) . ?
Cu1 O3 1.9359(8) 3_566 ?
Cu1 O3 1.9184(8) . ?
Cu1 N1 1.9453(10) . ?
O1 C1 1.3058(14) . ?
O2 C2 1.3824(15) . ?
O2 C3 1.4287(18) . ?
O3 C12 1.4060(14) . ?
N1 C9 1.2893(15) . ?
N1 C10 1.4811(14) . ?
C1 C2 1.4293(15) . ?
C1 C8 1.4179(15) . ?
C2 C4 1.3789(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4067(17) . ?
C5 C7 1.3780(17) . ?
C5 C6 1.5079(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.4157(15) . ?
C8 C9 1.4407(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5198(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5204(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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 Cu1 129.83(3) . 3_566 ?
O1 Cu1 O3 92.53(4) . 3_566 ?
O1 Cu1 O3 166.80(4) . . ?
O1 Cu1 N1 95.29(4) . . ?
O3 Cu1 Cu1 37.91(2) . 3_566 ?
O3 Cu1 Cu1 37.50(2) 3_566 3_566 ?
O3 Cu1 O3 75.41(4) . 3_566 ?
O3 Cu1 N1 96.74(4) . . ?
O3 Cu1 N1 172.15(4) 3_566 . ?
N1 Cu1 Cu1 134.65(3) . 3_566 ?
C1 O1 Cu1 126.80(7) . . ?
C2 O2 C3 113.62(10) . . ?
Cu1 O3 Cu1 104.59(4) . 3_566 ?
C12 O3 Cu1 127.27(7) . 3_566 ?
C12 O3 Cu1 128.10(7) . . ?
C9 N1 Cu1 123.14(8) . . ?
C9 N1 C10 115.73(10) . . ?
C10 N1 Cu1 120.99(7) . . ?
O1 C1 C2 119.34(10) . . ?
O1 C1 C8 124.60(10) . . ?
C8 C1 C2 116.06(10) . . ?
O2 C2 C1 120.01(10) . . ?
C4 C2 O2 118.13(10) . . ?
C4 C2 C1 121.77(11) . . ?
C2 C4 H4 119.1 . . ?
C2 C4 C5 121.87(11) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 120.77(11) . . ?
C7 C5 C4 117.37(11) . . ?
C7 C5 C6 121.83(11) . . ?
C5 C7 H7 118.9 . . ?
C5 C7 C8 122.23(11) . . ?
C8 C7 H7 118.9 . . ?
C1 C8 C9 122.62(10) . . ?
C7 C8 C1 120.66(10) . . ?
C7 C8 C9 116.70(10) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 C8 127.31(10) . . ?
N1 C9 H9 116.3 . . ?
C8 C9 H9 116.3 . . ?
N1 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
N1 C10 C11 112.94(10) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 112.88(11) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
O3 C12 C11 111.28(10) . . ?
O3 C12 H12A 109.4 . . ?
O3 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?

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 Cu1 O1 C1 177.77(7) 3_566 . . . ?
Cu1 O1 C1 C2 -179.18(8) . . . . ?
Cu1 O1 C1 C8 0.67(16) . . . . ?
Cu1 O3 C12 C11 29.97(16) . . . . ?
Cu1 O3 C12 C11 -152.51(9) 3_566 . . . ?
Cu1 N1 C9 C8 4.25(17) . . . . ?
Cu1 N1 C10 C11 -36.65(13) . . . . ?
O1 C1 C2 O2 -3.00(16) . . . . ?
O1 C1 C2 C4 -179.58(11) . . . . ?
O1 C1 C8 C7 178.26(10) . . . . ?
O1 C1 C8 C9 -3.02(17) . . . . ?
O2 C2 C4 C5 -175.55(11) . . . . ?
O3 Cu1 O1 C1 158.36(15) . . . . ?
O3 Cu1 O1 C1 -177.91(9) 3_566 . . . ?
N1 Cu1 O1 C1 2.67(10) . . . . ?
N1 C10 C11 C12 70.46(14) . . . . ?
C1 C2 C4 C5 1.10(18) . . . . ?
C1 C8 C9 N1 0.26(19) . . . . ?
C2 C1 C8 C7 -1.89(16) . . . . ?
C2 C1 C8 C9 176.82(10) . . . . ?
C2 C4 C5 C7 -1.39(17) . . . . ?
C2 C4 C5 C6 -179.43(11) . . . . ?
C4 C5 C7 C8 0.02(17) . . . . ?
C5 C7 C8 C1 1.66(17) . . . . ?
C5 C7 C8 C9 -177.13(11) . . . . ?
C7 C8 C9 N1 179.02(11) . . . . ?
C8 C1 C2 O2 177.15(10) . . . . ?
C8 C1 C2 C4 0.57(16) . . . . ?
C3 O2 C2 C1 67.13(15) . . . . ?
C3 O2 C2 C4 -116.17(13) . . . . ?
C6 C5 C7 C8 178.04(11) . . . . ?
C9 N1 C10 C11 147.43(11) . . . . ?
C10 N1 C9 C8 -179.93(11) . . . . ?
C10 C11 C12 O3 -65.44(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2404019'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H58 Cu4 N4 O14, N O3, Cl, 4(H2 O)'
_chemical_formula_sum            'C44 H66 Cl Cu4 N5 O21'
_chemical_formula_weight         1290.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9803(8)
_cell_length_b                   25.4313(17)
_cell_length_c                   18.5445(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.038(2)
_cell_angle_gamma                90
_cell_volume                     5594.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59524
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8737
_reflns_number_total             11345
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 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         2.248
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.035
_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)+(0.0792P)²+13.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13A
 0.83 with sigma of 0.01
 N5-O16
 1.4 with sigma of 0.02
 O14-H14B
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O16) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O19(0.75) H19D(0.75) H19E(0.75) O21(0.5) H21C(0.5) H21D(0.5)
 O18(0.5) H18D(0.5) H18E(0.5) O22(0.65) H22C(0.65) H22D(0.65) O23(0.6)
 H23A(0.6) H23B(0.6)
 Fixed X: H20B(0.155801)
 Fixed Y: H20B(0.4528)
 Fixed Z: H20B(0.239799)
5.a Free rotating group:
 O20(H20A,O19,H19D,H19E,O21,H21C,H21D,O18,H18D,H18E,O22,H22C,H22D,O23,H23A,H23B)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C32(H32A,
 H32B), C33(H33A,H33B), C43(H43A,H43B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C14(H14), C16(H16), C20(H20), C25(H25), C27(H27),
 C31(H31), C36(H36), C38(H38), C42(H42)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.64329(4) 0.39413(2) 0.36426(3) 0.02530(13) Uani 1 1 d . . . . .
Cu2 Cu 0.72495(4) 0.27419(2) 0.36924(3) 0.02610(13) Uani 1 1 d . . . . .
Cu4 Cu 0.43730(4) 0.32164(2) 0.27066(3) 0.02752(13) Uani 1 1 d . . . . .
Cu1 Cu 0.66600(4) 0.34275(2) 0.20840(3) 0.02373(13) Uani 1 1 d . . . . .
O12 O 0.7604(3) 0.40441(11) 0.44379(16) 0.0357(7) Uani 1 1 d . . . . .
O11 O 0.8757(3) 0.40410(14) 0.57224(19) 0.0485(9) Uani 1 1 d . . . . .
O4 O 0.5306(2) 0.38377(10) 0.27747(15) 0.0261(6) Uani 1 1 d . . . . .
O3 O 0.6124(2) 0.32227(10) 0.39827(15) 0.0277(6) Uani 1 1 d . . . . .
O10 O 0.8123(4) 0.21593(12) 0.3277(2) 0.0425(8) Uani 1 1 d . . . . .
O9 O 0.4925(3) 0.40273(11) 0.43483(17) 0.0349(7) Uani 1 1 d . . . . .
O1 O 0.5582(2) 0.28727(10) 0.23055(16) 0.0291(6) Uani 1 1 d . . . . .
O6 O 0.3017(3) 0.35150(13) 0.3110(2) 0.0394(8) Uani 1 1 d . . . . .
O5 O 0.7135(3) 0.26244(11) 0.15151(17) 0.0339(7) Uani 1 1 d . . . . .
O8 O 0.5713(2) 0.36609(11) 0.12244(15) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.7602(2) 0.32710(10) 0.30206(15) 0.0267(6) Uani 1 1 d . . . . .
O7 O 0.4180(3) 0.38583(13) 0.01386(18) 0.0427(8) Uani 1 1 d . . . . .
O14 O 0.8538(3) 0.30352(15) 0.46029(19) 0.0425(8) Uani 1 1 d D . . . .
O13 O 0.3548(3) 0.33910(14) 0.1537(2) 0.0419(8) Uani 1 1 d D . . . .
N4 N 0.6544(3) 0.46454(12) 0.32702(19) 0.0276(7) Uani 1 1 d . . . . .
N3 N 0.6741(3) 0.21757(13) 0.4263(2) 0.0311(8) Uani 1 1 d . . . . .
N1 N 0.3747(3) 0.25479(14) 0.2944(2) 0.0320(8) Uani 1 1 d . . . . .
N2 N 0.7901(3) 0.38785(13) 0.19235(18) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.7956(4) 0.45015(16) 0.4685(2) 0.0304(9) Uani 1 1 d . . . . .
C2 C 0.8600(4) 0.45232(18) 0.5403(3) 0.0363(10) Uani 1 1 d . . . . .
C3 C 0.9001(4) 0.49913(19) 0.5699(3) 0.0394(11) Uani 1 1 d . . . . .
H3 H 0.940684 0.499415 0.617710 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8832(4) 0.54627(19) 0.5319(3) 0.0403(11) Uani 1 1 d . . . . .
C5 C 0.8236(4) 0.54579(17) 0.4628(3) 0.0359(10) Uani 1 1 d . . . . .
H5 H 0.812943 0.577716 0.436081 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7778(3) 0.49843(16) 0.4307(2) 0.0315(9) Uani 1 1 d . . . . .
C7 C 0.9397(5) 0.4027(3) 0.6436(3) 0.0605(16) Uani 1 1 d . . . . .
H7A H 1.015775 0.416134 0.641368 0.091 Uiso 1 1 calc R U . . .
H7B H 0.944285 0.366400 0.661443 0.091 Uiso 1 1 calc R U . . .
H7C H 0.902597 0.424628 0.676641 0.091 Uiso 1 1 calc R U . . .
C8 C 0.9312(5) 0.5962(2) 0.5671(3) 0.0526(14) Uani 1 1 d . . . . .
H8A H 1.013707 0.594960 0.571887 0.079 Uiso 1 1 calc R U . . .
H8B H 0.907818 0.599728 0.615391 0.079 Uiso 1 1 calc R U . . .
H8C H 0.903515 0.626311 0.536832 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7123(4) 0.50237(16) 0.3597(2) 0.0314(9) Uani 1 1 d . . . . .
H9 H 0.711671 0.535209 0.335222 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5871(4) 0.47174(16) 0.2559(2) 0.0337(10) Uani 1 1 d . . . . .
H10A H 0.632524 0.463785 0.216601 0.040 Uiso 1 1 calc R U . . .
H10B H 0.559906 0.508468 0.250118 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4877(4) 0.43387(15) 0.2526(2) 0.0332(9) Uani 1 1 d . . . . .
H11A H 0.433043 0.446749 0.284001 0.040 Uiso 1 1 calc R U . . .
H11B H 0.448676 0.431135 0.202077 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5405(4) 0.31356(16) 0.4466(2) 0.0281(9) Uani 1 1 d . . . . .
C13 C 0.4723(4) 0.35498(16) 0.4653(2) 0.0300(9) Uani 1 1 d . . . . .
C14 C 0.3914(4) 0.34708(18) 0.5096(2) 0.0371(10) Uani 1 1 d . . . . .
H14 H 0.345032 0.375689 0.519799 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3755(4) 0.29776(19) 0.5402(2) 0.0362(10) Uani 1 1 d . . . . .
C16 C 0.4446(4) 0.25758(18) 0.5254(2) 0.0363(10) Uani 1 1 d . . . . .
H16 H 0.436763 0.224159 0.547043 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5277(4) 0.26436(16) 0.4788(2) 0.0306(9) Uani 1 1 d . . . . .
C18 C 0.4167(5) 0.44512(17) 0.4431(3) 0.0441(12) Uani 1 1 d . . . . .
H18A H 0.340566 0.435547 0.420526 0.066 Uiso 1 1 calc R U . . .
H18B H 0.441393 0.476702 0.419537 0.066 Uiso 1 1 calc R U . . .
H18C H 0.416277 0.452131 0.495073 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2832(5) 0.2902(2) 0.5866(3) 0.0501(13) Uani 1 1 d . . . . .
H19A H 0.209787 0.291734 0.555806 0.075 Uiso 1 1 calc R U . . .
H19B H 0.287581 0.318124 0.623340 0.075 Uiso 1 1 calc R U . . .
H19C H 0.292144 0.255944 0.610815 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5972(4) 0.21914(16) 0.4672(3) 0.0346(10) Uani 1 1 d . . . . .
H20 H 0.583956 0.187783 0.492566 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7449(4) 0.16951(17) 0.4242(3) 0.0415(11) Uani 1 1 d . . . . .
H21A H 0.813865 0.172391 0.460254 0.050 Uiso 1 1 calc R U . . .
H21B H 0.702402 0.138003 0.435977 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7752(5) 0.16518(17) 0.3496(3) 0.0467(12) Uani 1 1 d . . . . .
H22A H 0.836070 0.138969 0.348764 0.056 Uiso 1 1 calc R U . . .
H22B H 0.708882 0.153454 0.315405 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5648(4) 0.23673(15) 0.2122(2) 0.0268(8) Uani 1 1 d . . . . .
C24 C 0.6487(4) 0.22152(16) 0.1695(2) 0.0296(9) Uani 1 1 d . . . . .
C25 C 0.6596(4) 0.16980(17) 0.1486(3) 0.0355(10) Uani 1 1 d . . . . .
H25 H 0.716124 0.160552 0.119722 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5879(4) 0.13092(17) 0.1696(3) 0.0403(11) Uani 1 1 d . . . . .
C27 C 0.5056(4) 0.14486(17) 0.2110(3) 0.0386(11) Uani 1 1 d . . . . .
H27 H 0.456237 0.118661 0.224908 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4932(4) 0.19778(16) 0.2331(2) 0.0302(9) Uani 1 1 d . . . . .
C29 C 0.8083(4) 0.25043(19) 0.1154(3) 0.0432(12) Uani 1 1 d . . . . .
H29A H 0.859598 0.226941 0.146057 0.065 Uiso 1 1 calc R U . . .
H29B H 0.847907 0.283002 0.106520 0.065 Uiso 1 1 calc R U . . .
H29C H 0.782313 0.233122 0.068852 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6022(5) 0.07473(18) 0.1445(4) 0.0576(15) Uani 1 1 d . . . . .
H30A H 0.665882 0.058338 0.175311 0.086 Uiso 1 1 calc R U . . .
H30B H 0.616597 0.074870 0.093793 0.086 Uiso 1 1 calc R U . . .
H30C H 0.533267 0.054761 0.148276 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4032(4) 0.20877(16) 0.2753(2) 0.0339(10) Uani 1 1 d . . . . .
H31 H 0.361868 0.179698 0.289941 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2825(4) 0.26119(18) 0.3388(3) 0.0408(11) Uani 1 1 d . . . . .
H32A H 0.313358 0.264711 0.390974 0.049 Uiso 1 1 calc R U . . .
H32B H 0.231675 0.230321 0.332972 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2192(4) 0.31032(18) 0.3121(3) 0.0460(12) Uani 1 1 d . . . . .
H33A H 0.177871 0.304658 0.262659 0.055 Uiso 1 1 calc R U . . .
H33B H 0.164253 0.319867 0.345115 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6006(4) 0.39882(15) 0.0735(2) 0.0282(9) Uani 1 1 d . . . . .
C35 C 0.5193(4) 0.41066(17) 0.0117(2) 0.0339(10) Uani 1 1 d . . . . .
C36 C 0.5439(5) 0.44295(18) -0.0432(3) 0.0422(12) Uani 1 1 d . . . . .
H36 H 0.487970 0.449964 -0.083573 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6516(5) 0.46578(18) -0.0400(3) 0.0438(12) Uani 1 1 d . . . . .
C38 C 0.7299(4) 0.45615(17) 0.0185(2) 0.0371(10) Uani 1 1 d . . . . .
H38 H 0.802010 0.472175 0.021115 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7072(4) 0.42269(16) 0.0761(2) 0.0311(9) Uani 1 1 d . . . . .
C40 C 0.3297(5) 0.3931(2) -0.0466(3) 0.0605(16) Uani 1 1 d . . . . .
H40A H 0.303645 0.429613 -0.047640 0.091 Uiso 1 1 calc R U . . .
H40B H 0.266639 0.369534 -0.041046 0.091 Uiso 1 1 calc R U . . .
H40C H 0.358720 0.384922 -0.092161 0.091 Uiso 1 1 calc R U . . .
C41 C 0.6787(6) 0.5022(2) -0.1009(3) 0.0656(18) Uani 1 1 d . . . . .
H41A H 0.632443 0.534052 -0.101659 0.098 Uiso 1 1 calc R U . . .
H41B H 0.662221 0.484083 -0.147840 0.098 Uiso 1 1 calc R U . . .
H41C H 0.758619 0.511831 -0.092263 0.098 Uiso 1 1 calc R U . . .
C42 C 0.7970(4) 0.41635(16) 0.1358(2) 0.0307(9) Uani 1 1 d . . . . .
H42 H 0.865782 0.434391 0.133283 0.037 Uiso 1 1 calc R U . . .
C43 C 0.8833(4) 0.38634(17) 0.2528(2) 0.0339(10) Uani 1 1 d . . . . .
H43A H 0.876725 0.415781 0.286827 0.041 Uiso 1 1 calc R U . . .
H43B H 0.956507 0.389297 0.234094 0.041 Uiso 1 1 calc R U . . .
C44 C 0.8752(4) 0.33377(16) 0.2913(2) 0.0296(9) Uani 1 1 d . . . . .
H44A H 0.898748 0.304761 0.261172 0.035 Uiso 1 1 calc R U . . .
H44B H 0.924804 0.333764 0.338712 0.035 Uiso 1 1 calc R U . . .
O16 O 0.7810(6) 0.6093(3) 0.2489(4) 0.132(3) Uani 1 1 d D U . . .
N5 N 0.8326(6) 0.5856(3) 0.2179(3) 0.0693(16) Uani 1 1 d D U . . .
O17 O 0.8944(5) 0.6067(2) 0.1745(3) 0.1042(19) Uani 1 1 d . U . . .
O15 O 0.8486(6) 0.5355(2) 0.2255(4) 0.117(2) Uani 1 1 d . U . . .
Cl1 Cl 1.07632(9) 0.34596(5) 0.08034(8) 0.0461(3) Uani 1 1 d . . . . .
O20 O 0.1752(2) 0.42059(17) 0.2234(3) 0.0812(15) Uani 1 1 d G U . . .
H20A H 0.197152 0.413849 0.181645 0.122 Uiso 1 1 d G U . . .
O19 O 1.0733(3) 0.51177(15) 0.2002(4) 0.126(3) Uani 0.75 1 d G U P . .
H19D H 1.055358 0.500620 0.155804 0.189 Uiso 0.75 1 d G U P . .
H19E H 1.142267 0.522931 0.202114 0.189 Uiso 0.75 1 d G U P . .
O21 O 1.0808(3) 0.22724(16) 0.1832(2) 0.069(2) Uani 0.5 1 d G U P . .
H21C H 1.152738 0.220991 0.192920 0.103 Uiso 0.5 1 d G U P . .
H21D H 1.070311 0.256970 0.159997 0.103 Uiso 0.5 1 d G U P . .
O18 O 1.0026(4) 0.5575(2) 0.0556(4) 0.125(5) Uani 0.5 1 d G U P . .
H18D H 0.995564 0.525577 0.038492 0.187 Uiso 0.5 1 d G U P . .
H18E H 0.938223 0.564109 0.070269 0.187 Uiso 0.5 1 d G U P . .
O22 O 1.0611(3) 0.25319(17) 0.4550(2) 0.0659(17) Uani 0.65 1 d G U P . .
H22C H 1.003540 0.263309 0.424255 0.099 Uiso 0.65 1 d G U P . .
H22D H 1.115840 0.250468 0.428967 0.099 Uiso 0.65 1 d G U P . .
O23 O 1.0207(3) 0.20488(13) 0.3139(2) 0.0625(19) Uani 0.6 1 d G U P . .
H23A H 1.072152 0.180475 0.318951 0.094 Uiso 0.6 1 d G U P . .
H23B H 1.035655 0.223494 0.277138 0.094 Uiso 0.6 1 d G U P . .
H14A H 0.849(5) 0.335(2) 0.470(3) 0.053(18) Uiso 1 1 d . . . . .
H13A H 0.396(4) 0.355(2) 0.129(3) 0.055(18) Uiso 1 1 d D . . . .
H6 H 0.267(4) 0.376(2) 0.287(3) 0.037(14) Uiso 1 1 d . . . . .
H10 H 0.880(5) 0.214(2) 0.334(3) 0.046(18) Uiso 1 1 d . . . . .
H13B H 0.292(6) 0.350(2) 0.124(4) 0.07(2) Uiso 1 1 d . . . . .
H14B H 0.924(2) 0.307(3) 0.456(5) 0.11(3) Uiso 1 1 d D . . . .
H20B H 0.155801 0.452800 0.239799 0.040(14) 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
Cu3 O12 1.906(3) . ?
Cu3 O4 1.969(3) . ?
Cu3 O3 1.985(3) . ?
Cu3 O9 2.384(3) . ?
Cu3 O2 2.578(3) . ?
Cu3 N4 1.931(3) . ?
Cu2 O3 1.951(3) . ?
Cu2 O10 2.028(3) . ?
Cu2 O2 1.920(3) . ?
Cu2 O14 2.249(4) . ?
Cu2 N3 1.935(3) . ?
Cu4 O4 1.929(3) . ?
Cu4 O1 1.928(3) . ?
Cu4 O6 2.029(3) . ?
Cu4 O13 2.297(4) . ?
Cu4 N1 1.934(3) . ?
Cu1 O4 2.438(3) . ?
Cu1 O1 1.994(3) . ?
Cu1 O5 2.403(3) . ?
Cu1 O8 1.917(3) . ?
Cu1 O2 1.975(3) . ?
Cu1 N2 1.934(3) . ?
O12 C1 1.299(5) . ?
O11 C2 1.363(6) . ?
O11 C7 1.433(6) . ?
O4 C11 1.426(5) . ?
O3 C12 1.346(5) . ?
O10 C22 1.442(6) . ?
O10 H10 0.81(6) . ?
O9 C13 1.375(5) . ?
O9 C18 1.432(5) . ?
O1 C23 1.335(5) . ?
O6 C33 1.442(6) . ?
O6 H6 0.84(5) . ?
O5 C24 1.367(5) . ?
O5 C29 1.430(5) . ?
O8 C34 1.315(5) . ?
O2 C44 1.430(5) . ?
O7 C35 1.374(6) . ?
O7 C40 1.441(6) . ?
O14 H14A 0.82(6) . ?
O14 H14B 0.86(2) . ?
O13 H13A 0.829(10) . ?
O13 H13B 0.91(7) . ?
N4 C9 1.287(5) . ?
N4 C10 1.458(6) . ?
N3 C20 1.275(6) . ?
N3 C21 1.491(6) . ?
N1 C31 1.283(5) . ?
N1 C32 1.477(5) . ?
N2 C42 1.286(5) . ?
N2 C43 1.467(6) . ?
C1 C2 1.444(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.369(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 C5 1.378(7) . ?
C4 C8 1.504(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(6) . ?
C6 C9 1.439(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.406(6) . ?
C12 C17 1.404(5) . ?
C13 C14 1.370(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(6) . ?
C15 C16 1.367(7) . ?
C15 C19 1.505(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.418(6) . ?
C17 C20 1.453(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.483(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.418(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(7) . ?
C26 C27 1.377(7) . ?
C26 C30 1.520(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.421(6) . ?
C28 C31 1.446(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.427(6) . ?
C34 C39 1.409(6) . ?
C35 C36 1.372(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(8) . ?
C37 C38 1.354(7) . ?
C37 C41 1.530(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.422(6) . ?
C39 C42 1.441(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O16 N5 1.084(8) . ?
N5 O17 1.286(8) . ?
N5 O15 1.292(8) . ?
O20 H20A 0.8698 . ?
O20 H20B 0.915(5) . ?
O19 H19D 0.8696 . ?
O19 H19E 0.8695 . ?
O21 H21C 0.8699 . ?
O21 H21D 0.8704 . ?
O18 H18D 0.8709 . ?
O18 H18E 0.8698 . ?
O22 H22C 0.8701 . ?
O22 H22D 0.8697 . ?
O23 H23A 0.8707 . ?
O23 H23B 0.8696 . ?

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
O12 Cu3 O4 175.93(13) . . ?
O12 Cu3 O3 91.73(12) . . ?
O12 Cu3 O9 95.44(13) . . ?
O12 Cu3 O2 92.86(12) . . ?
O12 Cu3 N4 93.98(14) . . ?
O4 Cu3 O3 89.98(12) . . ?
O4 Cu3 O9 88.59(12) . . ?
O4 Cu3 O2 84.21(10) . . ?
O3 Cu3 O9 73.79(10) . . ?
O3 Cu3 O2 70.76(10) . . ?
O9 Cu3 O2 143.77(9) . . ?
N4 Cu3 O4 84.57(13) . . ?
N4 Cu3 O3 173.19(14) . . ?
N4 Cu3 O9 101.93(12) . . ?
N4 Cu3 O2 112.60(12) . . ?
O3 Cu2 O10 167.54(15) . . ?
O3 Cu2 O14 90.75(14) . . ?
O10 Cu2 O14 101.02(16) . . ?
O2 Cu2 O3 87.87(11) . . ?
O2 Cu2 O10 95.36(13) . . ?
O2 Cu2 O14 93.71(12) . . ?
O2 Cu2 N3 172.17(14) . . ?
N3 Cu2 O3 91.91(13) . . ?
N3 Cu2 O10 83.26(14) . . ?
N3 Cu2 O14 94.11(14) . . ?
O4 Cu4 O6 98.96(12) . . ?
O4 Cu4 O13 94.15(12) . . ?
O4 Cu4 N1 160.85(14) . . ?
O1 Cu4 O4 86.39(11) . . ?
O1 Cu4 O6 174.63(12) . . ?
O1 Cu4 O13 88.32(13) . . ?
O1 Cu4 N1 91.46(13) . . ?
O6 Cu4 O13 90.83(15) . . ?
N1 Cu4 O6 83.64(14) . . ?
N1 Cu4 O13 104.81(15) . . ?
O1 Cu1 O4 72.35(10) . . ?
O1 Cu1 O5 71.87(10) . . ?
O5 Cu1 O4 144.11(9) . . ?
O8 Cu1 O4 86.82(11) . . ?
O8 Cu1 O1 93.75(12) . . ?
O8 Cu1 O5 92.69(12) . . ?
O8 Cu1 O2 173.06(12) . . ?
O8 Cu1 N2 93.84(13) . . ?
O2 Cu1 O4 87.96(10) . . ?
O2 Cu1 O1 89.02(12) . . ?
O2 Cu1 O5 94.22(11) . . ?
N2 Cu1 O4 114.19(12) . . ?
N2 Cu1 O1 170.26(14) . . ?
N2 Cu1 O5 101.66(13) . . ?
N2 Cu1 O2 84.14(13) . . ?
C1 O12 Cu3 124.3(3) . . ?
C2 O11 C7 116.5(4) . . ?
Cu3 O4 Cu1 93.21(11) . . ?
Cu4 O4 Cu3 119.20(13) . . ?
Cu4 O4 Cu1 92.13(10) . . ?
C11 O4 Cu3 108.6(2) . . ?
C11 O4 Cu4 122.1(3) . . ?
C11 O4 Cu1 116.7(2) . . ?
Cu2 O3 Cu3 108.83(13) . . ?
C12 O3 Cu3 121.9(2) . . ?
C12 O3 Cu2 127.8(2) . . ?
Cu2 O10 H10 124(4) . . ?
C22 O10 Cu2 110.5(3) . . ?
C22 O10 H10 104(4) . . ?
C13 O9 Cu3 109.6(2) . . ?
C13 O9 C18 118.0(3) . . ?
C18 O9 Cu3 132.0(3) . . ?
Cu4 O1 Cu1 107.57(12) . . ?
C23 O1 Cu4 127.5(3) . . ?
C23 O1 Cu1 124.5(3) . . ?
Cu4 O6 H6 117(4) . . ?
C33 O6 Cu4 108.6(3) . . ?
C33 O6 H6 105(4) . . ?
C24 O5 Cu1 111.3(2) . . ?
C24 O5 C29 117.8(3) . . ?
C29 O5 Cu1 129.7(3) . . ?
C34 O8 Cu1 125.9(3) . . ?
Cu2 O2 Cu3 89.47(10) . . ?
Cu2 O2 Cu1 124.16(14) . . ?
Cu1 O2 Cu3 88.92(10) . . ?
C44 O2 Cu3 125.3(2) . . ?
C44 O2 Cu2 118.5(2) . . ?
C44 O2 Cu1 107.2(2) . . ?
C35 O7 C40 118.3(4) . . ?
Cu2 O14 H14A 115(4) . . ?
Cu2 O14 H14B 123(6) . . ?
H14A O14 H14B 90(7) . . ?
Cu4 O13 H13A 114(4) . . ?
Cu4 O13 H13B 147(4) . . ?
H13A O13 H13B 91(6) . . ?
C9 N4 Cu3 125.8(3) . . ?
C9 N4 C10 121.7(3) . . ?
C10 N4 Cu3 112.5(2) . . ?
C20 N3 Cu2 127.7(3) . . ?
C20 N3 C21 120.2(4) . . ?
C21 N3 Cu2 111.9(3) . . ?
C31 N1 Cu4 127.8(3) . . ?
C31 N1 C32 120.2(4) . . ?
C32 N1 Cu4 112.0(3) . . ?
C42 N2 Cu1 126.7(3) . . ?
C42 N2 C43 120.6(3) . . ?
C43 N2 Cu1 112.7(2) . . ?
O12 C1 C2 117.7(4) . . ?
O12 C1 C6 125.7(4) . . ?
C6 C1 C2 116.6(4) . . ?
O11 C2 C1 113.0(4) . . ?
O11 C2 C3 126.0(4) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C8 119.2(5) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C8 121.9(5) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 C9 122.6(4) . . ?
C5 C6 C9 117.0(4) . . ?
O11 C7 H7A 109.5 . . ?
O11 C7 H7B 109.5 . . ?
O11 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C6 124.6(4) . . ?
N4 C9 H9 117.7 . . ?
C6 C9 H9 117.7 . . ?
N4 C10 H10A 110.4 . . ?
N4 C10 H10B 110.4 . . ?
N4 C10 C11 106.7(3) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
O4 C11 C10 107.9(3) . . ?
O4 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O3 C12 C13 119.3(3) . . ?
O3 C12 C17 123.2(4) . . ?
C13 C12 C17 117.5(4) . . ?
O9 C13 C12 114.7(3) . . ?
C14 C13 O9 123.8(4) . . ?
C14 C13 C12 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C19 119.9(4) . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C19 122.2(4) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 119.7(4) . . ?
C12 C17 C20 123.0(4) . . ?
C16 C17 C20 117.3(4) . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C17 126.1(4) . . ?
N3 C20 H20 116.9 . . ?
C17 C20 H20 116.9 . . ?
N3 C21 H21A 110.2 . . ?
N3 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 N3 107.4(4) . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
O10 C22 C21 108.8(4) . . ?
O10 C22 H22A 109.9 . . ?
O10 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O1 C23 C24 118.5(3) . . ?
O1 C23 C28 123.4(4) . . ?
C28 C23 C24 118.1(4) . . ?
O5 C24 C23 113.5(3) . . ?
O5 C24 C25 125.3(4) . . ?
C25 C24 C23 121.2(4) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C30 118.6(4) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 C30 122.2(4) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 C31 123.1(4) . . ?
C27 C28 C31 117.1(4) . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C28 125.0(4) . . ?
N1 C31 H31 117.5 . . ?
C28 C31 H31 117.5 . . ?
N1 C32 H32A 110.4 . . ?
N1 C32 H32B 110.4 . . ?
N1 C32 C33 106.8(4) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
O6 C33 C32 107.0(4) . . ?
O6 C33 H33A 110.3 . . ?
O6 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O8 C34 C35 118.0(4) . . ?
O8 C34 C39 125.2(4) . . ?
C39 C34 C35 116.7(4) . . ?
O7 C35 C34 112.7(4) . . ?
C36 C35 O7 125.4(4) . . ?
C36 C35 C34 121.9(5) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C41 120.4(5) . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 C41 120.4(5) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 120.0(4) . . ?
C34 C39 C42 123.7(4) . . ?
C38 C39 C42 116.3(4) . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C39 124.3(4) . . ?
N2 C42 H42 117.9 . . ?
C39 C42 H42 117.9 . . ?
N2 C43 H43A 110.4 . . ?
N2 C43 H43B 110.4 . . ?
N2 C43 C44 106.8(3) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O2 C44 C43 107.2(3) . . ?
O2 C44 H44A 110.3 . . ?
O2 C44 H44B 110.3 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
O16 N5 O17 121.3(7) . . ?
O16 N5 O15 125.3(8) . . ?
O17 N5 O15 113.0(7) . . ?
H20A O20 H20B 126.5 . . ?
H19D O19 H19E 104.6 . . ?
H21C O21 H21D 109.4 . . ?
H18D O18 H18E 104.4 . . ?
H22C O22 H22D 104.5 . . ?
H23A O23 H23B 104.5 . . ?

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
C29 H29A O21 0.98 2.64 3.383(6) 132.4 .
C29 H29C O14 0.98 2.48 3.300(6) 141.4 4_565
C31 H31 O16 0.95 2.51 3.345(8) 146.5 2_645
C32 H32B O23 0.99 2.59 3.420(6) 142.0 1_455
C33 H33A O21 0.99 2.63 3.438(8) 138.8 1_455
C44 H44B O14 0.99 2.63 3.272(5) 122.3 .
O14 H14A O12 0.82(6) 2.08(6) 2.799(5) 146(6) .
O14 H14A O11 0.82(6) 2.58(6) 3.282(5) 144(5) .
O13 H13A O8 0.829(10) 2.14(4) 2.821(5) 140(6) .
O13 H13A O7 0.829(10) 2.32(4) 3.043(5) 146(6) .

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
Cu3 O12 C1 C2 162.5(3) . . . . ?
Cu3 O12 C1 C6 -18.4(6) . . . . ?
Cu3 O4 C11 C10 43.2(4) . . . . ?
Cu3 O3 C12 C13 9.9(5) . . . . ?
Cu3 O3 C12 C17 -171.5(3) . . . . ?
Cu3 O9 C13 C12 -1.7(4) . . . . ?
Cu3 O9 C13 C14 179.3(4) . . . . ?
Cu3 O2 C44 C43 -53.3(4) . . . . ?
Cu3 N4 C9 C6 -0.9(6) . . . . ?
Cu3 N4 C10 C11 29.1(4) . . . . ?
Cu2 O3 C12 C13 174.2(3) . . . . ?
Cu2 O3 C12 C17 -7.2(6) . . . . ?
Cu2 O10 C22 C21 -34.8(5) . . . . ?
Cu2 O2 C44 C43 -165.1(3) . . . . ?
Cu2 N3 C20 C17 1.6(7) . . . . ?
Cu2 N3 C21 C22 -37.5(5) . . . . ?
Cu4 O4 C11 C10 -171.8(3) . . . . ?
Cu4 O1 C23 C24 166.7(3) . . . . ?
Cu4 O1 C23 C28 -13.4(6) . . . . ?
Cu4 O6 C33 C32 42.0(5) . . . . ?
Cu4 N1 C31 C28 2.5(7) . . . . ?
Cu4 N1 C32 C33 36.0(5) . . . . ?
Cu1 O4 C11 C10 -60.4(4) . . . . ?
Cu1 O1 C23 C24 -4.9(5) . . . . ?
Cu1 O1 C23 C28 175.0(3) . . . . ?
Cu1 O5 C24 C23 4.3(4) . . . . ?
Cu1 O5 C24 C25 -176.4(4) . . . . ?
Cu1 O8 C34 C35 178.4(3) . . . . ?
Cu1 O8 C34 C39 -0.3(5) . . . . ?
Cu1 O2 C44 C43 48.0(4) . . . . ?
Cu1 N2 C42 C39 5.3(6) . . . . ?
Cu1 N2 C43 C44 24.4(4) . . . . ?
O12 C1 C2 O11 0.7(6) . . . . ?
O12 C1 C2 C3 179.9(4) . . . . ?
O12 C1 C6 C5 -178.1(4) . . . . ?
O12 C1 C6 C9 2.9(7) . . . . ?
O11 C2 C3 C4 177.6(4) . . . . ?
O3 C12 C13 O9 -4.3(6) . . . . ?
O3 C12 C13 C14 174.7(4) . . . . ?
O3 C12 C17 C16 -175.8(4) . . . . ?
O3 C12 C17 C20 4.8(7) . . . . ?
O9 C13 C14 C15 -178.9(4) . . . . ?
O1 C23 C24 O5 -0.5(6) . . . . ?
O1 C23 C24 C25 -179.8(4) . . . . ?
O1 C23 C28 C27 179.7(4) . . . . ?
O1 C23 C28 C31 1.5(7) . . . . ?
O5 C24 C25 C26 -179.5(4) . . . . ?
O8 C34 C35 O7 1.4(5) . . . . ?
O8 C34 C35 C36 -177.7(4) . . . . ?
O8 C34 C39 C38 177.9(4) . . . . ?
O8 C34 C39 C42 -3.6(6) . . . . ?
O7 C35 C36 C37 -179.1(4) . . . . ?
N4 C10 C11 O4 -47.1(4) . . . . ?
N3 C21 C22 O10 46.4(6) . . . . ?
N1 C32 C33 O6 -50.7(5) . . . . ?
N2 C43 C44 O2 -47.3(4) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C6 C9 N4 7.6(7) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C2 C1 C6 C9 -178.0(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C8 -178.9(5) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C9 177.0(4) . . . . ?
C5 C6 C9 N4 -171.5(4) . . . . ?
C6 C1 C2 O11 -178.5(4) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
C7 O11 C2 C1 179.6(4) . . . . ?
C7 O11 C2 C3 0.4(7) . . . . ?
C8 C4 C5 C6 -179.3(4) . . . . ?
C9 N4 C10 C11 -150.0(4) . . . . ?
C10 N4 C9 C6 178.1(4) . . . . ?
C12 C13 C14 C15 2.2(7) . . . . ?
C12 C17 C20 N3 -2.0(8) . . . . ?
C13 C12 C17 C16 2.9(6) . . . . ?
C13 C12 C17 C20 -176.5(4) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C13 C14 C15 C19 -178.0(5) . . . . ?
C14 C15 C16 C17 -2.1(7) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C15 C16 C17 C20 179.6(4) . . . . ?
C16 C17 C20 N3 178.6(5) . . . . ?
C17 C12 C13 O9 176.9(4) . . . . ?
C17 C12 C13 C14 -4.1(7) . . . . ?
C18 O9 C13 C12 171.7(4) . . . . ?
C18 O9 C13 C14 -7.3(7) . . . . ?
C19 C15 C16 C17 176.9(5) . . . . ?
C20 N3 C21 C22 148.0(5) . . . . ?
C21 N3 C20 C17 175.2(4) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C23 C28 C31 N1 4.2(8) . . . . ?
C24 C23 C28 C27 -0.4(6) . . . . ?
C24 C23 C28 C31 -178.6(4) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C24 C25 C26 C30 179.2(5) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C26 C27 C28 C23 0.6(7) . . . . ?
C26 C27 C28 C31 178.9(5) . . . . ?
C27 C28 C31 N1 -174.0(5) . . . . ?
C28 C23 C24 O5 179.5(4) . . . . ?
C28 C23 C24 C25 0.2(7) . . . . ?
C29 O5 C24 C23 173.2(4) . . . . ?
C29 O5 C24 C25 -7.5(7) . . . . ?
C30 C26 C27 C28 -179.3(5) . . . . ?
C31 N1 C32 C33 -142.9(5) . . . . ?
C32 N1 C31 C28 -178.8(4) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C34 C39 C42 N2 1.0(7) . . . . ?
C35 C34 C39 C38 -0.8(6) . . . . ?
C35 C34 C39 C42 177.7(4) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C35 C36 C37 C41 -179.4(5) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C37 C38 C39 C34 -0.4(6) . . . . ?
C37 C38 C39 C42 -179.0(4) . . . . ?
C38 C39 C42 N2 179.5(4) . . . . ?
C39 C34 C35 O7 -179.8(3) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
C40 O7 C35 C34 -177.9(4) . . . . ?
C40 O7 C35 C36 1.1(6) . . . . ?
C41 C37 C38 C39 179.7(4) . . . . ?
C42 N2 C43 C44 -154.5(4) . . . . ?
C43 N2 C42 C39 -176.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B_complex-2 
;
PROBLEM: D-H Bond Without Acceptor O18 --H18D . Please Check
RESPONSE: It is hardly possible to add hydrogen atoms at geometrically idealised position.
;
# end Validation Reply Form
####################################################################### 
# 
# 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 2404018'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H56 Cu4 N8 O12, 1.5(H2 O)'
_chemical_formula_sum            'C64 H59 Cu4 N8 O13.50'
_chemical_formula_weight         1410.35
_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   36.4484(7)
_cell_length_b                   23.7380(4)
_cell_length_c                   14.0430(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12150.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.7140
_cell_measurement_theta_min      1.7960
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61970
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.00   0.50    9.56    --    1.16  82.00  92.00   92
  2  ω    -65.00   5.00   0.50    9.56    --    1.16 -39.00 141.00  140
  3  ω    -15.00  37.00   0.50    9.56    --    1.16 -99.00 150.00  104
  4  ω    -15.00  37.00   0.50    9.56    --    1.16 -99.00 -90.00  104
  5  ω    -42.00  24.00   0.50    9.56    --    1.16 -77.00 -60.00  132
  6  ω    -22.00  19.00   0.50    9.56    --   -1.94  77.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.708
_reflns_number_gt                11616
_reflns_number_total             13458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 4574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13458
_refine_ls_number_restraints     934
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.005
_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)+(0.0385P)²+58.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C70-C69 \\sim C67-C72 \\sim C66-C71 \\sim C43-C49 \\sim C48-C53
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C71(0.65) H71(0.65) C67(0.35) H67(0.35) C48(0.5) H48(0.5) C47(0.5)
 H47(0.5) C73(0.65) H73(0.65) C46(0.5) H46(0.5) O14(0.75) H14A(0.75) H14B(0.75)
 O13(0.75) H13A(0.75) H13B(0.75) C75(0.65) H75(0.65) C44(0.5) H44(0.5)
 C74(0.65) H74(0.65) C69(0.35) H69(0.35) C70(0.35) H70(0.35) C66(0.35)
 H66(0.35) C72(0.65) H72(0.65) C45(0.5) H45(0.5) C43(0.5) C51(0.5) H51(0.5)
 C50(0.5) H50(0.5) C53(0.5) H53(0.5) C49(0.5) C54(0.5) H54(0.5) C52(0.5)
 H52(0.5) C68(0.35) H68(0.35)
5.a Free rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C71(H71), C39(H39), C36(H36), C28(H28), C16(H16), C20(H20), C7(H7), C30(H30),
 C58(H58), C23(H23), C41(H41), C29(H29), C15(H15), C4(H4), C61(H61), C67(H67),
 C32(H32), C12(H12), C9(H9), C25(H25), C48(H48), C63(H63), C47(H47), C73(H73),
 C31(H31), C13(H13), C14(H14), C46(H46), C75(H75), C44(H44), C74(H74), C69(H69),
  C70(H70), C66(H66), C72(H72), C45(H45), C51(H51), C50(H50), C53(H53),
 C54(H54), C52(H52), C68(H68)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C60(H60A,H60B,H60C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C57(H57A,H57B,
 H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.43783(2) 0.40911(3) 0.53904(6) 0.02600(16) Uani 1 1 d . . . . .
Cu1 Cu 0.38411(2) 0.31719(3) 0.64526(6) 0.02602(16) Uani 1 1 d . . . . .
Cu2 Cu 0.36515(2) 0.35638(3) 0.42697(6) 0.02724(17) Uani 1 1 d . . . . .
Cu4 Cu 0.35322(2) 0.44856(3) 0.59439(6) 0.02664(16) Uani 1 1 d . . . . .
O6 O 0.34909(12) 0.25596(17) 0.6423(3) 0.0297(9) Uani 1 1 d . . . . .
O11 O 0.31742(12) 0.29370(18) 0.4286(4) 0.0317(9) Uani 1 1 d . . . . .
O1 O 0.41248(11) 0.38661(18) 0.6577(3) 0.0290(9) Uani 1 1 d . . . . .
O10 O 0.48123(11) 0.36374(18) 0.5602(3) 0.0282(9) Uani 1 1 d . . . . .
O12 O 0.36800(12) 0.51492(19) 0.6633(4) 0.0371(11) Uani 1 1 d . . . . .
O9 O 0.33225(12) 0.5085(2) 0.4777(4) 0.0365(11) Uani 1 1 d . . . . .
O4 O 0.33747(10) 0.37616(17) 0.5431(3) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.34196(14) 0.2808(2) 0.8006(4) 0.0258(10) Uani 1 1 d . . . . .
O2 O 0.39922(11) 0.31592(17) 0.5078(3) 0.0273(9) Uani 1 1 d . . . . .
O3 O 0.39338(11) 0.44944(18) 0.4979(3) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.43132(13) 0.2533(2) 0.6373(4) 0.0408(11) Uani 1 1 d . . . . .
O8 O 0.33652(12) 0.40114(19) 0.3395(3) 0.0329(10) Uani 1 1 d . . . . .
N5 N 0.36826(13) 0.3205(2) 0.7754(4) 0.0238(10) Uani 1 1 d . . . . .
O5 O 0.45434(13) 0.47703(18) 0.6440(4) 0.0374(10) Uani 1 1 d . . . . .
N8 N 0.31669(14) 0.4460(2) 0.6931(4) 0.0260(10) Uani 1 1 d . . . . .
N7 N 0.46322(13) 0.4266(2) 0.4234(4) 0.0260(10) Uani 1 1 d . . . . .
N3 N 0.49742(13) 0.3998(2) 0.4135(4) 0.0259(10) Uani 1 1 d . . . . .
N4 N 0.31955(15) 0.4890(2) 0.7601(4) 0.0300(11) Uani 1 1 d . . . . .
N2 N 0.38022(15) 0.3691(2) 0.2324(4) 0.0326(11) Uani 1 1 d . . . . .
C8 C 0.43753(17) 0.2779(3) 0.3821(5) 0.0321(13) Uani 1 1 d . . . . .
C26 C 0.33417(16) 0.2500(3) 0.7247(5) 0.0256(11) Uani 1 1 d . . . . .
C40 C 0.28090(16) 0.3675(2) 0.6340(5) 0.0242(11) Uani 1 1 d . . . . .
N6 N 0.39321(14) 0.3419(2) 0.3142(4) 0.0284(10) Uani 1 1 d . . . . .
C21 C 0.43158(19) 0.4851(3) 0.8994(5) 0.0378(15) Uani 1 1 d . . . . .
C42 C 0.34715(17) 0.5220(3) 0.7377(6) 0.0324(13) Uani 1 1 d . . . . .
C71 C 0.5690(4) 0.3530(9) 0.4295(16) 0.028(3) Uani 0.65 1 d . . P A 1
H71 H 0.566522 0.384087 0.387410 0.033 Uiso 0.65 1 calc R U P A 1
C59 C 0.3826(2) 0.5608(3) 0.2670(6) 0.0411(16) Uani 1 1 d . . . . .
C65 C 0.53899(16) 0.3381(3) 0.4929(5) 0.0282(12) Uani 1 1 d . . . . .
C39 C 0.24687(16) 0.3405(2) 0.6439(5) 0.0284(12) Uani 1 1 d . . . . .
H39 H 0.231601 0.350111 0.696203 0.034 Uiso 1 1 calc R U . . .
C10 C 0.35036(17) 0.3976(3) 0.2544(5) 0.0296(12) Uani 1 1 d . . . . .
C27 C 0.30482(17) 0.2071(2) 0.7351(5) 0.0255(11) Uani 1 1 d . . . . .
C33 C 0.30420(15) 0.3527(2) 0.5580(4) 0.0239(11) Uani 1 1 d . . . . .
C64 C 0.50349(16) 0.3689(2) 0.4894(4) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.44346(18) 0.2461(3) 0.5446(6) 0.0359(13) Uani 1 1 d . . . . .
C36 C 0.25833(17) 0.2852(3) 0.5058(5) 0.0318(14) Uani 1 1 d . . . . .
H36 H 0.250606 0.257650 0.461020 0.038 Uiso 1 1 calc R U . . .
C28 C 0.29164(17) 0.1910(3) 0.8251(5) 0.0298(13) Uani 1 1 d . . . . .
H28 H 0.302161 0.206613 0.881122 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4376(3) 0.5237(4) 0.9842(6) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.463941 0.529142 0.994153 0.083 Uiso 1 1 calc R U . . .
H22B H 0.426739 0.506571 1.041139 0.083 Uiso 1 1 calc R U . . .
H22C H 0.425900 0.560148 0.972002 0.083 Uiso 1 1 calc R U . . .
C16 C 0.30298(19) 0.4657(3) 0.2003(6) 0.0367(14) Uani 1 1 d . . . . .
H16 H 0.298836 0.475238 0.265066 0.044 Uiso 1 1 calc R U . . .
C20 C 0.44730(18) 0.4978(3) 0.8121(5) 0.0351(13) Uani 1 1 d . . . . .
H20 H 0.462817 0.529803 0.806459 0.042 Uiso 1 1 calc R U . . .
C34 C 0.29233(17) 0.3094(3) 0.4964(5) 0.0278(12) Uani 1 1 d . . . . .
C7 C 0.4660(2) 0.2395(3) 0.3584(6) 0.0414(16) Uani 1 1 d . . . . .
H7 H 0.474413 0.238387 0.294443 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2476(2) 0.1288(3) 0.7515(6) 0.0389(14) Uani 1 1 d . . . . .
H30 H 0.228090 0.102550 0.756969 0.047 Uiso 1 1 calc R U . . .
C58 C 0.35530(19) 0.5547(3) 0.3359(6) 0.0381(15) Uani 1 1 d . . . . .
H58 H 0.333483 0.576342 0.330831 0.046 Uiso 1 1 calc R U . . .
C23 C 0.40981(18) 0.4378(3) 0.9053(5) 0.0334(13) Uani 1 1 d . . . . .
H23 H 0.398867 0.428844 0.964746 0.040 Uiso 1 1 calc R U . . .
C41 C 0.28948(16) 0.4120(3) 0.7014(5) 0.0254(12) Uani 1 1 d . . . . .
H41 H 0.273919 0.416248 0.755176 0.030 Uiso 1 1 calc R U . . .
C62 C 0.41942(17) 0.4922(3) 0.3555(5) 0.0292(12) Uani 1 1 d . . . . .
C29 C 0.26309(18) 0.1520(3) 0.8323(5) 0.0337(13) Uani 1 1 d . . . . .
H29 H 0.254219 0.141350 0.893322 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2819(2) 0.4902(3) 0.1297(6) 0.0445(16) Uani 1 1 d . . . . .
H15 H 0.263501 0.516812 0.146273 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4701(2) 0.2075(3) 0.5183(6) 0.0471(18) Uani 1 1 d . . . . .
H4 H 0.480608 0.183252 0.564716 0.057 Uiso 1 1 calc R U . . .
C1 C 0.42583(16) 0.2810(3) 0.4774(5) 0.0274(11) Uani 1 1 d . . . . .
C61 C 0.41425(19) 0.5286(3) 0.2774(5) 0.0361(15) Uani 1 1 d . . . . .
H61 H 0.432937 0.531338 0.230444 0.043 Uiso 1 1 calc R U . . .
C37 C 0.23489(17) 0.3004(3) 0.5801(5) 0.0324(13) Uani 1 1 d . . . . .
C35 C 0.3047(2) 0.2621(3) 0.3494(5) 0.0403(17) Uani 1 1 d . . . . .
H35A H 0.283336 0.280849 0.321431 0.060 Uiso 1 1 calc R U . . .
H35B H 0.297833 0.224183 0.370377 0.060 Uiso 1 1 calc R U . . .
H35C H 0.324270 0.259455 0.301648 0.060 Uiso 1 1 calc R U . . .
C11 C 0.33007(18) 0.4273(3) 0.1769(5) 0.0326(13) Uani 1 1 d . . . . .
C67 C 0.5960(15) 0.311(3) 0.436(5) 0.056(19) Uani 0.35 1 d . . P A 2
H67 H 0.612394 0.308777 0.382985 0.067 Uiso 0.35 1 calc R U P A 2
C32 C 0.28942(19) 0.1830(3) 0.6548(5) 0.0349(14) Uani 1 1 d . . . . .
H32 H 0.298502 0.192918 0.593711 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3359(2) 0.4136(3) 0.0827(6) 0.0413(15) Uani 1 1 d . . . . .
H12 H 0.354184 0.386900 0.065785 0.050 Uiso 1 1 calc R U . . .
C9 C 0.42209(17) 0.3105(3) 0.3065(5) 0.0311(13) Uani 1 1 d . . . . .
H9 H 0.433872 0.308949 0.246216 0.037 Uiso 1 1 calc R U . . .
C25 C 0.37828(18) 0.3559(3) 0.8407(5) 0.0287(12) Uani 1 1 d . . . . .
H25 H 0.368413 0.350785 0.902679 0.034 Uiso 1 1 calc R U . . .
C17 C 0.41863(16) 0.4161(2) 0.7382(5) 0.0261(11) Uani 1 1 d . . . . .
C48 C 0.3330(7) 0.5732(10) 0.8947(17) 0.033(4) Uani 0.5 1 d . . P B 2
H48 H 0.314518 0.546186 0.908815 0.039 Uiso 0.5 1 calc R U P B 2
C63 C 0.45350(17) 0.4613(3) 0.3571(5) 0.0281(12) Uani 1 1 d . . . . .
H63 H 0.470022 0.466879 0.305635 0.034 Uiso 1 1 calc R U . . .
C56 C 0.35921(16) 0.5181(3) 0.4110(5) 0.0314(13) Uani 1 1 d . . . . .
C24 C 0.40303(16) 0.4022(3) 0.8270(5) 0.0256(11) Uani 1 1 d . . . . .
C60 C 0.3770(3) 0.5986(5) 0.1830(7) 0.073(3) Uani 1 1 d . . . . .
H60A H 0.355887 0.585311 0.145897 0.109 Uiso 1 1 calc R U . . .
H60B H 0.398991 0.598017 0.142913 0.109 Uiso 1 1 calc R U . . .
H60C H 0.372384 0.637076 0.205027 0.109 Uiso 1 1 calc R U . . .
C55 C 0.39137(16) 0.4857(2) 0.4242(5) 0.0290(12) Uani 1 1 d . . . . .
C47 C 0.3393(6) 0.6164(8) 0.9562(15) 0.041(4) Uani 0.5 1 d . . P B 2
H47 H 0.325676 0.618160 1.013821 0.049 Uiso 0.5 1 calc R U P B 2
C73 C 0.6041(5) 0.2758(8) 0.4893(10) 0.035(4) Uani 0.65 1 d . . P A 1
H73 H 0.625849 0.253805 0.487336 0.042 Uiso 0.65 1 calc R U P A 1
C5 C 0.4817(2) 0.2043(3) 0.4232(7) 0.0491(17) Uani 1 1 d . . . . .
C18 C 0.44074(17) 0.4647(3) 0.7333(5) 0.0296(12) Uani 1 1 d . . . . .
C31 C 0.2608(2) 0.1441(3) 0.6622(6) 0.0432(17) Uani 1 1 d . . . . .
H31 H 0.250273 0.128232 0.606416 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3148(2) 0.4395(4) 0.0124(6) 0.0522(19) Uani 1 1 d . . . . .
H13 H 0.319381 0.431389 -0.052766 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4562(2) 0.5347(3) 0.6169(6) 0.0405(17) Uani 1 1 d . . . . .
H19A H 0.461125 0.537437 0.548494 0.061 Uiso 1 1 calc R U . . .
H19B H 0.475946 0.553330 0.652346 0.061 Uiso 1 1 calc R U . . .
H19C H 0.432789 0.553161 0.631387 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2874(2) 0.4764(4) 0.0365(7) 0.0527(18) Uani 1 1 d . . . . .
H14 H 0.272261 0.492327 -0.011547 0.063 Uiso 1 1 calc R U . . .
C38 C 0.19768(19) 0.2731(3) 0.5885(7) 0.0454(18) Uani 1 1 d . . . . .
H38A H 0.200534 0.234430 0.611742 0.068 Uiso 1 1 calc R U . . .
H38B H 0.185804 0.272557 0.525887 0.068 Uiso 1 1 calc R U . . .
H38C H 0.182525 0.294582 0.633256 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5120(3) 0.1631(5) 0.3959(8) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.513156 0.159805 0.326431 0.115 Uiso 1 1 calc R U . . .
H6B H 0.506655 0.126101 0.423674 0.115 Uiso 1 1 calc R U . . .
H6C H 0.535534 0.176841 0.420155 0.115 Uiso 1 1 calc R U . . .
C46 C 0.3647(5) 0.6575(9) 0.9371(17) 0.047(4) Uani 0.5 1 d . . P B 2
H46 H 0.368145 0.688307 0.979425 0.057 Uiso 0.5 1 calc R U P B 2
O14 O 0.4422(2) 0.3911(5) 0.1193(6) 0.065(2) Uani 0.75 1 d G . P C 1
H14A H 0.453519 0.414742 0.156463 0.097 Uiso 0.75 1 d G U P C 1
H14B H 0.420452 0.387798 0.144120 0.097 Uiso 0.75 1 d G U P C 1
O13 O 0.5112(2) 0.3956(6) 0.2065(6) 0.077(3) Uani 0.75 1 d G . P D 2
H13A H 0.492160 0.390155 0.170312 0.116 Uiso 0.75 1 d G U P D 2
H13B H 0.503085 0.390491 0.264099 0.116 Uiso 0.75 1 d G U P D 2
C75 C 0.5439(3) 0.2913(5) 0.5500(9) 0.034(3) Uani 0.65 1 d . . P A 1
H75 H 0.524426 0.279403 0.590180 0.040 Uiso 0.65 1 calc R U P A 1
C44 C 0.3788(5) 0.6082(7) 0.7924(15) 0.045(4) Uani 0.5 1 d . . P B 2
H44 H 0.392623 0.605911 0.735215 0.053 Uiso 0.5 1 calc R U P B 2
C3 C 0.4477(3) 0.2239(6) 0.7104(8) 0.090(4) Uani 1 1 d . . . . .
H3A H 0.443108 0.183542 0.702187 0.135 Uiso 1 1 calc R U . . .
H3B H 0.437522 0.236427 0.771360 0.135 Uiso 1 1 calc R U . . .
H3C H 0.474225 0.230908 0.709514 0.135 Uiso 1 1 calc R U . . .
C57 C 0.3081(3) 0.5537(4) 0.4993(8) 0.074(3) Uani 1 1 d . . . . .
H57A H 0.292914 0.543618 0.554364 0.110 Uiso 1 1 calc R U . . .
H57B H 0.292202 0.561112 0.444324 0.110 Uiso 1 1 calc R U . . .
H57C H 0.322386 0.587520 0.514014 0.110 Uiso 1 1 calc R U . . .
C74 C 0.5765(3) 0.2611(6) 0.5501(10) 0.043(3) Uani 0.65 1 d . . P A 1
H74 H 0.579633 0.230223 0.592423 0.051 Uiso 0.65 1 calc R U P A 1
C69 C 0.5810(6) 0.2891(12) 0.593(2) 0.052(6) Uani 0.35 1 d . . P A 2
H69 H 0.586754 0.273026 0.652975 0.062 Uiso 0.35 1 calc R U P A 2
C70 C 0.5477(6) 0.3151(11) 0.5820(19) 0.043(6) Uani 0.35 1 d . . P A 2
H70 H 0.530864 0.317421 0.633603 0.051 Uiso 0.35 1 calc R U P A 2
C66 C 0.5618(9) 0.3393(17) 0.424(3) 0.036(9) Uani 0.35 1 d . . P A 2
H66 H 0.556168 0.358646 0.366750 0.043 Uiso 0.35 1 calc R U P A 2
C72 C 0.6009(8) 0.3224(15) 0.430(2) 0.036(4) Uani 0.65 1 d . . P A 1
H72 H 0.620752 0.333031 0.390531 0.043 Uiso 0.65 1 calc R U P A 1
C45 C 0.3849(6) 0.6530(9) 0.856(2) 0.059(5) Uani 0.5 1 d . . P B 2
H45 H 0.403202 0.680260 0.842810 0.070 Uiso 0.5 1 calc R U P B 2
C43 C 0.3531(7) 0.5681(8) 0.8126(15) 0.027(4) Uani 0.5 1 d . . P B 2
C51 C 0.3819(6) 0.6670(8) 0.7996(16) 0.056(5) Uani 0.5 1 d . . P B 1
H51 H 0.395305 0.697116 0.771696 0.067 Uiso 0.5 1 calc R U P B 1
C50 C 0.3742(5) 0.6198(7) 0.7465(14) 0.040(4) Uani 0.5 1 d . . P B 1
H50 H 0.382197 0.617896 0.682192 0.048 Uiso 0.5 1 calc R U P B 1
C53 C 0.3502(6) 0.6281(9) 0.9330(16) 0.038(4) Uani 0.5 1 d . . P B 1
H53 H 0.340829 0.631665 0.995897 0.046 Uiso 0.5 1 calc R U P B 1
C49 C 0.3552(7) 0.5758(9) 0.7847(14) 0.031(4) Uani 0.5 1 d . . P B 1
C54 C 0.3438(6) 0.5791(10) 0.8788(18) 0.034(4) Uani 0.5 1 d . . P B 1
H54 H 0.331532 0.547942 0.906973 0.040 Uiso 0.5 1 calc R U P B 1
C52 C 0.3707(7) 0.6712(8) 0.8912(17) 0.048(4) Uani 0.5 1 d . . P B 1
H52 H 0.376847 0.703639 0.927346 0.058 Uiso 0.5 1 calc R U P B 1
C68 C 0.6062(10) 0.2853(17) 0.522(2) 0.044(8) Uani 0.35 1 d . . P A 2
H68 H 0.629038 0.266700 0.529726 0.052 Uiso 0.35 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O1 1.978(4) . ?
Cu3 O10 1.936(4) . ?
Cu3 O3 1.969(4) . ?
Cu3 O5 2.265(5) . ?
Cu3 N7 1.914(5) . ?
Cu1 O6 1.935(4) . ?
Cu1 O1 1.953(4) . ?
Cu1 O2 2.008(4) . ?
Cu1 O7 2.297(5) . ?
Cu1 N5 1.918(5) . ?
Cu2 O11 2.289(4) . ?
Cu2 O4 1.974(4) . ?
Cu2 O2 1.937(4) . ?
Cu2 O8 1.931(5) . ?
Cu2 N6 1.916(5) . ?
Cu4 O12 1.926(5) . ?
Cu4 O9 2.301(5) . ?
Cu4 O4 1.950(4) . ?
Cu4 O3 1.995(4) . ?
Cu4 N8 1.923(5) . ?
O6 C26 1.287(8) . ?
O11 C34 1.372(7) . ?
O11 C35 1.419(8) . ?
O1 C17 1.348(8) . ?
O10 C64 1.289(7) . ?
O12 C42 1.302(9) . ?
O9 C56 1.376(8) . ?
O9 C57 1.422(9) . ?
O4 C33 1.351(7) . ?
N1 N5 1.391(7) . ?
N1 C26 1.322(8) . ?
O2 C1 1.346(7) . ?
O3 C55 1.347(8) . ?
O7 C2 1.385(9) . ?
O7 C3 1.377(11) . ?
O8 C10 1.300(8) . ?
N5 C25 1.296(8) . ?
O5 C18 1.381(9) . ?
O5 C19 1.423(8) . ?
N8 N4 1.393(7) . ?
N8 C41 1.284(8) . ?
N7 N3 1.406(7) . ?
N7 C63 1.293(8) . ?
N3 C64 1.313(8) . ?
N4 C42 1.314(9) . ?
N2 N6 1.400(8) . ?
N2 C10 1.318(8) . ?
C8 C7 1.419(9) . ?
C8 C1 1.407(10) . ?
C8 C9 1.429(10) . ?
C26 C27 1.484(8) . ?
C40 C39 1.404(8) . ?
C40 C33 1.409(8) . ?
C40 C41 1.451(8) . ?
N6 C9 1.295(8) . ?
C21 C22 1.517(10) . ?
C21 C20 1.386(11) . ?
C21 C23 1.378(10) . ?
C42 C43 1.53(2) . ?
C42 C49 1.47(2) . ?
C71 H71 0.9500 . ?
C71 C65 1.454(16) . ?
C71 C72 1.37(3) . ?
C59 C58 1.395(11) . ?
C59 C61 1.392(10) . ?
C59 C60 1.496(11) . ?
C65 C64 1.487(8) . ?
C65 C75 1.383(14) . ?
C65 C70 1.40(2) . ?
C65 C66 1.27(4) . ?
C39 H39 0.9500 . ?
C39 C37 1.377(9) . ?
C10 C11 1.492(10) . ?
C27 C28 1.406(9) . ?
C27 C32 1.384(10) . ?
C33 C34 1.412(8) . ?
C2 C4 1.386(9) . ?
C2 C1 1.410(10) . ?
C36 H36 0.9500 . ?
C36 C34 1.372(8) . ?
C36 C37 1.396(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(11) . ?
C16 C11 1.383(10) . ?
C20 H20 0.9500 . ?
C20 C18 1.378(10) . ?
C7 H7 0.9500 . ?
C7 C5 1.362(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(10) . ?
C30 C31 1.391(11) . ?
C58 H58 0.9500 . ?
C58 C56 1.374(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(9) . ?
C41 H41 0.9500 . ?
C62 C61 1.409(10) . ?
C62 C63 1.443(9) . ?
C62 C55 1.414(9) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.364(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(12) . ?
C61 H61 0.9500 . ?
C37 C38 1.508(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C11 C12 1.379(11) . ?
C67 H67 0.9500 . ?
C67 C66 1.43(6) . ?
C67 C68 1.40(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(11) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.434(9) . ?
C17 C24 1.410(9) . ?
C17 C18 1.409(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.36(3) . ?
C48 C43 1.37(3) . ?
C63 H63 0.9500 . ?
C56 C55 1.414(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.37(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.36(2) . ?
C73 C72 1.39(3) . ?
C5 C6 1.523(10) . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.35(3) . ?
O14 H14A 0.8700 . ?
O14 H14B 0.8699 . ?
O13 H13A 0.8698 . ?
O13 H13B 0.8701 . ?
C75 H75 0.9500 . ?
C75 C74 1.388(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.41(3) . ?
C44 C43 1.37(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C74 H74 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.37(3) . ?
C69 C68 1.36(4) . ?
C70 H70 0.9500 . ?
C66 H66 0.9500 . ?
C72 H72 0.9500 . ?
C45 H45 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.38(2) . ?
C51 C52 1.35(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.36(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(3) . ?
C53 C52 1.40(3) . ?
C49 C54 1.39(3) . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
C68 H68 0.9500 . ?

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 Cu3 O5 76.62(18) . . ?
O10 Cu3 O1 95.88(18) . . ?
O10 Cu3 O3 171.0(2) . . ?
O10 Cu3 O5 94.55(18) . . ?
O3 Cu3 O1 89.66(18) . . ?
O3 Cu3 O5 93.64(19) . . ?
N7 Cu3 O1 176.8(2) . . ?
N7 Cu3 O10 81.70(19) . . ?
N7 Cu3 O3 92.5(2) . . ?
N7 Cu3 O5 105.60(19) . . ?
O6 Cu1 O1 170.04(18) . . ?
O6 Cu1 O2 98.58(19) . . ?
O6 Cu1 O7 89.84(18) . . ?
O1 Cu1 O2 87.32(18) . . ?
O1 Cu1 O7 99.49(18) . . ?
O2 Cu1 O7 74.80(18) . . ?
N5 Cu1 O6 81.5(2) . . ?
N5 Cu1 O1 92.3(2) . . ?
N5 Cu1 O2 177.8(2) . . ?
N5 Cu1 O7 107.4(2) . . ?
O4 Cu2 O11 76.01(16) . . ?
O2 Cu2 O11 99.16(18) . . ?
O2 Cu2 O4 87.80(18) . . ?
O8 Cu2 O11 87.32(19) . . ?
O8 Cu2 O4 96.82(19) . . ?
O8 Cu2 O2 172.82(19) . . ?
N6 Cu2 O11 107.28(19) . . ?
N6 Cu2 O4 176.4(2) . . ?
N6 Cu2 O2 93.0(2) . . ?
N6 Cu2 O8 82.0(2) . . ?
O12 Cu4 O9 86.9(2) . . ?
O12 Cu4 O4 171.5(2) . . ?
O12 Cu4 O3 97.3(2) . . ?
O4 Cu4 O9 100.60(19) . . ?
O4 Cu4 O3 88.53(18) . . ?
O3 Cu4 O9 75.72(17) . . ?
N8 Cu4 O12 81.8(2) . . ?
N8 Cu4 O9 107.6(2) . . ?
N8 Cu4 O4 92.0(2) . . ?
N8 Cu4 O3 176.4(2) . . ?
C26 O6 Cu1 110.0(4) . . ?
C34 O11 Cu2 109.7(3) . . ?
C34 O11 C35 118.1(5) . . ?
C35 O11 Cu2 125.7(4) . . ?
Cu1 O1 Cu3 113.6(2) . . ?
C17 O1 Cu3 119.2(4) . . ?
C17 O1 Cu1 126.9(4) . . ?
C64 O10 Cu3 110.1(4) . . ?
C42 O12 Cu4 110.2(4) . . ?
C56 O9 Cu4 110.5(4) . . ?
C56 O9 C57 117.6(6) . . ?
C57 O9 Cu4 121.4(5) . . ?
Cu4 O4 Cu2 111.37(19) . . ?
C33 O4 Cu2 119.3(4) . . ?
C33 O4 Cu4 124.8(4) . . ?
C26 N1 N5 108.5(5) . . ?
Cu2 O2 Cu1 112.33(19) . . ?
C1 O2 Cu1 120.7(4) . . ?
C1 O2 Cu2 125.6(4) . . ?
Cu3 O3 Cu4 113.5(2) . . ?
C55 O3 Cu3 125.5(4) . . ?
C55 O3 Cu4 119.3(4) . . ?
C2 O7 Cu1 111.5(4) . . ?
C3 O7 Cu1 128.6(6) . . ?
C3 O7 C2 119.9(7) . . ?
C10 O8 Cu2 109.9(4) . . ?
N1 N5 Cu1 115.0(4) . . ?
C25 N5 Cu1 128.0(4) . . ?
C25 N5 N1 117.0(5) . . ?
C18 O5 Cu3 110.2(3) . . ?
C18 O5 C19 117.6(5) . . ?
C19 O5 Cu3 121.6(5) . . ?
N4 N8 Cu4 114.3(4) . . ?
C41 N8 Cu4 128.4(4) . . ?
C41 N8 N4 117.2(5) . . ?
N3 N7 Cu3 114.5(4) . . ?
C63 N7 Cu3 128.1(4) . . ?
C63 N7 N3 117.3(5) . . ?
C64 N3 N7 108.7(5) . . ?
C42 N4 N8 109.4(5) . . ?
C10 N2 N6 108.9(5) . . ?
C7 C8 C9 117.4(7) . . ?
C1 C8 C7 118.5(7) . . ?
C1 C8 C9 124.0(6) . . ?
O6 C26 N1 125.0(6) . . ?
O6 C26 C27 117.9(5) . . ?
N1 C26 C27 117.0(5) . . ?
C39 C40 C33 119.5(5) . . ?
C39 C40 C41 117.3(5) . . ?
C33 C40 C41 123.1(5) . . ?
N2 N6 Cu2 114.5(4) . . ?
C9 N6 Cu2 127.4(5) . . ?
C9 N6 N2 118.2(6) . . ?
C20 C21 C22 120.3(7) . . ?
C23 C21 C22 121.8(7) . . ?
C23 C21 C20 117.9(7) . . ?
O12 C42 N4 124.2(6) . . ?
O12 C42 C43 124.1(10) . . ?
O12 C42 C49 110.9(10) . . ?
N4 C42 C43 111.6(10) . . ?
N4 C42 C49 124.4(11) . . ?
C65 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C72 C71 C65 120.2(17) . . ?
C58 C59 C60 120.9(7) . . ?
C61 C59 C58 117.5(7) . . ?
C61 C59 C60 121.6(7) . . ?
C71 C65 C64 121.0(10) . . ?
C75 C65 C71 116.9(11) . . ?
C75 C65 C64 121.8(7) . . ?
C70 C65 C64 114.7(11) . . ?
C66 C65 C64 122(2) . . ?
C66 C65 C70 123(2) . . ?
C40 C39 H39 118.9 . . ?
C37 C39 C40 122.2(6) . . ?
C37 C39 H39 118.9 . . ?
O8 C10 N2 124.7(6) . . ?
O8 C10 C11 116.6(6) . . ?
N2 C10 C11 118.7(6) . . ?
C28 C27 C26 121.5(6) . . ?
C32 C27 C26 119.8(6) . . ?
C32 C27 C28 118.7(6) . . ?
O4 C33 C40 123.8(5) . . ?
O4 C33 C34 118.7(5) . . ?
C40 C33 C34 117.5(5) . . ?
O10 C64 N3 125.0(5) . . ?
O10 C64 C65 118.4(5) . . ?
N3 C64 C65 116.6(5) . . ?
O7 C2 C4 123.8(7) . . ?
O7 C2 C1 114.3(6) . . ?
C4 C2 C1 121.9(7) . . ?
C34 C36 H36 119.5 . . ?
C34 C36 C37 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C11 120.3(8) . . ?
C11 C16 H16 119.8 . . ?
C21 C20 H20 119.5 . . ?
C18 C20 C21 121.0(6) . . ?
C18 C20 H20 119.5 . . ?
O11 C34 C33 114.8(5) . . ?
O11 C34 C36 123.7(6) . . ?
C36 C34 C33 121.5(6) . . ?
C8 C7 H7 118.5 . . ?
C5 C7 C8 123.0(7) . . ?
C5 C7 H7 118.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C59 C58 H58 119.2 . . ?
C56 C58 C59 121.7(6) . . ?
C56 C58 H58 119.2 . . ?
C21 C23 H23 118.5 . . ?
C21 C23 C24 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
N8 C41 C40 124.3(6) . . ?
N8 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
C61 C62 C63 116.1(6) . . ?
C61 C62 C55 120.1(6) . . ?
C55 C62 C63 123.7(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.8 . . ?
C2 C4 H4 120.0 . . ?
C2 C4 C5 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
O2 C1 C8 123.5(6) . . ?
O2 C1 C2 118.6(6) . . ?
C8 C1 C2 117.9(6) . . ?
C59 C61 C62 121.9(7) . . ?
C59 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C39 C37 C36 118.1(6) . . ?
C39 C37 C38 122.1(6) . . ?
C36 C37 C38 119.8(6) . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C11 C10 119.5(6) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 C16 119.5(7) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C68 C67 C66 122(4) . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.1(7) . . ?
C31 C32 H32 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C8 C9 H9 117.6 . . ?
N6 C9 C8 124.7(6) . . ?
N6 C9 H9 117.6 . . ?
N5 C25 H25 117.3 . . ?
N5 C25 C24 125.4(6) . . ?
C24 C25 H25 117.3 . . ?
O1 C17 C24 123.6(5) . . ?
O1 C17 C18 118.6(6) . . ?
C18 C17 C24 117.7(6) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C43 120.7(18) . . ?
C43 C48 H48 119.7 . . ?
N7 C63 C62 124.8(6) . . ?
N7 C63 H63 117.6 . . ?
C62 C63 H63 117.6 . . ?
O9 C56 C55 114.4(6) . . ?
C58 C56 O9 123.6(6) . . ?
C58 C56 C55 122.0(6) . . ?
C23 C24 C25 117.8(6) . . ?
C23 C24 C17 118.6(6) . . ?
C17 C24 C25 123.5(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C55 C62 123.7(5) . . ?
O3 C55 C56 119.5(6) . . ?
C56 C55 C62 116.7(6) . . ?
C48 C47 H47 119.1 . . ?
C48 C47 C46 121.8(19) . . ?
C46 C47 H47 119.1 . . ?
C74 C73 H73 119.5 . . ?
C74 C73 C72 121.1(16) . . ?
C72 C73 H73 119.5 . . ?
C7 C5 C4 118.4(7) . . ?
C7 C5 C6 122.1(9) . . ?
C4 C5 C6 119.4(8) . . ?
O5 C18 C17 115.0(6) . . ?
C20 C18 O5 123.1(6) . . ?
C20 C18 C17 121.8(6) . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.2(17) . . ?
C45 C46 H46 120.9 . . ?
H14A O14 H14B 104.5 . . ?
H13A O13 H13B 104.5 . . ?
C65 C75 H75 119.1 . . ?
C65 C75 C74 121.8(11) . . ?
C74 C75 H75 119.1 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(19) . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C73 C74 C75 119.8(12) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C68 C69 C70 123(3) . . ?
C65 C70 H70 120.8 . . ?
C69 C70 C65 118(2) . . ?
C69 C70 H70 120.8 . . ?
C65 C66 C67 118(4) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C71 C72 C73 120.0(18) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C46 C45 C44 120.6(18) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C48 C43 C42 124.4(17) . . ?
C44 C43 C42 116.8(17) . . ?
C44 C43 C48 118.7(18) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C52 C51 C50 120.9(18) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.0(18) . . ?
C49 C50 H50 119.5 . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C52 C53 C54 117.7(19) . . ?
C50 C49 C42 126.3(16) . . ?
C50 C49 C54 118.9(18) . . ?
C54 C49 C42 114.7(16) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 C53 120.8(18) . . ?
C49 C54 H54 119.6 . . ?
C51 C52 C53 120.6(18) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C67 C68 H68 122.3 . . ?
C69 C68 C67 115(3) . . ?
C69 C68 H68 122.3 . . ?

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
Cu3 O1 C17 C24 -177.5(4) . . . . ?
Cu3 O1 C17 C18 4.9(7) . . . . ?
Cu3 O10 C64 N3 -0.8(7) . . . . ?
Cu3 O10 C64 C65 178.8(4) . . . . ?
Cu3 O3 C55 C62 11.8(9) . . . . ?
Cu3 O3 C55 C56 -170.6(4) . . . . ?
Cu3 O5 C18 C20 178.2(5) . . . . ?
Cu3 O5 C18 C17 -3.4(7) . . . . ?
Cu3 N7 N3 C64 -0.5(6) . . . . ?
Cu3 N7 C63 C62 -3.7(9) . . . . ?
Cu1 O6 C26 N1 -0.8(7) . . . . ?
Cu1 O6 C26 C27 176.5(4) . . . . ?
Cu1 O1 C17 C24 -4.1(8) . . . . ?
Cu1 O1 C17 C18 178.4(4) . . . . ?
Cu1 O2 C1 C8 179.7(5) . . . . ?
Cu1 O2 C1 C2 -1.4(7) . . . . ?
Cu1 O7 C2 C4 -175.9(6) . . . . ?
Cu1 O7 C2 C1 3.0(7) . . . . ?
Cu1 N5 C25 C24 2.3(9) . . . . ?
Cu2 O11 C34 C33 -10.2(7) . . . . ?
Cu2 O11 C34 C36 170.4(6) . . . . ?
Cu2 O4 C33 C40 -174.3(4) . . . . ?
Cu2 O4 C33 C34 8.0(7) . . . . ?
Cu2 O2 C1 C8 13.7(8) . . . . ?
Cu2 O2 C1 C2 -167.4(4) . . . . ?
Cu2 O8 C10 N2 -2.1(8) . . . . ?
Cu2 O8 C10 C11 176.6(4) . . . . ?
Cu2 N6 C9 C8 3.3(9) . . . . ?
Cu4 O12 C42 N4 -1.5(8) . . . . ?
Cu4 O12 C42 C43 175.2(11) . . . . ?
Cu4 O12 C42 C49 -173.4(12) . . . . ?
Cu4 O9 C56 C58 -176.2(6) . . . . ?
Cu4 O9 C56 C55 5.7(7) . . . . ?
Cu4 O4 C33 C40 -20.5(8) . . . . ?
Cu4 O4 C33 C34 161.8(4) . . . . ?
Cu4 O3 C55 C62 175.8(5) . . . . ?
Cu4 O3 C55 C56 -6.6(8) . . . . ?
Cu4 N8 N4 C42 0.8(6) . . . . ?
Cu4 N8 C41 C40 -0.5(9) . . . . ?
O6 C26 C27 C28 168.7(6) . . . . ?
O6 C26 C27 C32 -12.5(9) . . . . ?
O1 C17 C24 C23 -176.6(6) . . . . ?
O1 C17 C24 C25 -1.4(9) . . . . ?
O1 C17 C18 O5 -0.5(8) . . . . ?
O1 C17 C18 C20 178.0(6) . . . . ?
O12 C42 C43 C48 -174.7(17) . . . . ?
O12 C42 C43 C44 9(2) . . . . ?
O12 C42 C49 C50 16(3) . . . . ?
O12 C42 C49 C54 -159.8(16) . . . . ?
O9 C56 C55 O3 -0.3(9) . . . . ?
O9 C56 C55 C62 177.5(6) . . . . ?
O4 C33 C34 O11 2.9(8) . . . . ?
O4 C33 C34 C36 -177.8(6) . . . . ?
N1 N5 C25 C24 -175.5(6) . . . . ?
N1 C26 C27 C28 -13.8(9) . . . . ?
N1 C26 C27 C32 165.0(6) . . . . ?
O7 C2 C4 C5 -177.9(7) . . . . ?
O7 C2 C1 O2 -1.4(9) . . . . ?
O7 C2 C1 C8 177.6(6) . . . . ?
O8 C10 C11 C16 13.3(9) . . . . ?
O8 C10 C11 C12 -161.5(6) . . . . ?
N5 N1 C26 O6 0.9(8) . . . . ?
N5 N1 C26 C27 -176.4(5) . . . . ?
N5 C25 C24 C23 177.6(6) . . . . ?
N5 C25 C24 C17 2.5(10) . . . . ?
N8 N4 C42 O12 0.5(9) . . . . ?
N8 N4 C42 C43 -176.5(11) . . . . ?
N8 N4 C42 C49 171.3(13) . . . . ?
N7 N3 C64 O10 0.9(8) . . . . ?
N7 N3 C64 C65 -178.7(5) . . . . ?
N3 N7 C63 C62 179.8(6) . . . . ?
N4 N8 C41 C40 175.4(5) . . . . ?
N4 C42 C43 C48 2(2) . . . . ?
N4 C42 C43 C44 -174.0(16) . . . . ?
N4 C42 C49 C50 -155.7(19) . . . . ?
N4 C42 C49 C54 28(3) . . . . ?
N2 N6 C9 C8 -176.8(6) . . . . ?
N2 C10 C11 C16 -167.9(6) . . . . ?
N2 C10 C11 C12 17.3(9) . . . . ?
C8 C7 C5 C4 -2.3(13) . . . . ?
C8 C7 C5 C6 179.4(8) . . . . ?
C26 N1 N5 Cu1 -0.6(6) . . . . ?
C26 N1 N5 C25 177.5(5) . . . . ?
C26 C27 C28 C29 177.7(6) . . . . ?
C26 C27 C32 C31 -177.4(6) . . . . ?
C40 C39 C37 C36 2.5(10) . . . . ?
C40 C39 C37 C38 -177.4(7) . . . . ?
C40 C33 C34 O11 -174.9(5) . . . . ?
C40 C33 C34 C36 4.4(9) . . . . ?
N6 N2 C10 O8 2.6(9) . . . . ?
N6 N2 C10 C11 -176.1(5) . . . . ?
C21 C20 C18 O5 176.9(6) . . . . ?
C21 C20 C18 C17 -1.5(10) . . . . ?
C21 C23 C24 C25 -176.7(6) . . . . ?
C21 C23 C24 C17 -1.3(10) . . . . ?
C42 C49 C54 C53 179(2) . . . . ?
C71 C65 C64 O10 -163.7(12) . . . . ?
C71 C65 C64 N3 15.9(13) . . . . ?
C71 C65 C75 C74 2.7(18) . . . . ?
C59 C58 C56 O9 -176.3(7) . . . . ?
C59 C58 C56 C55 1.7(11) . . . . ?
C65 C71 C72 C73 2(5) . . . . ?
C65 C75 C74 C73 -3(2) . . . . ?
C39 C40 C33 O4 -179.6(6) . . . . ?
C39 C40 C33 C34 -1.9(9) . . . . ?
C39 C40 C41 N8 -169.1(6) . . . . ?
C10 N2 N6 Cu2 -1.7(6) . . . . ?
C10 N2 N6 C9 178.4(6) . . . . ?
C10 C11 C12 C13 175.7(7) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C27 C32 C31 C30 -0.8(11) . . . . ?
C33 C40 C39 C37 -1.5(10) . . . . ?
C33 C40 C41 N8 7.8(10) . . . . ?
C64 C65 C75 C74 177.1(10) . . . . ?
C64 C65 C70 C69 -176(2) . . . . ?
C64 C65 C66 C67 177(4) . . . . ?
C2 C4 C5 C7 -0.4(13) . . . . ?
C2 C4 C5 C6 178.0(9) . . . . ?
C28 C27 C32 C31 1.4(10) . . . . ?
C22 C21 C20 C18 -177.0(7) . . . . ?
C22 C21 C23 C24 178.3(7) . . . . ?
C16 C15 C14 C13 -2.2(13) . . . . ?
C16 C11 C12 C13 1.0(11) . . . . ?
C20 C21 C23 C24 0.1(11) . . . . ?
C34 C36 C37 C39 0.0(10) . . . . ?
C34 C36 C37 C38 179.9(7) . . . . ?
C7 C8 C1 O2 179.7(6) . . . . ?
C7 C8 C1 C2 0.8(9) . . . . ?
C7 C8 C9 N6 171.1(6) . . . . ?
C58 C59 C61 C62 -1.6(12) . . . . ?
C58 C56 C55 O3 -178.4(6) . . . . ?
C58 C56 C55 C62 -0.6(10) . . . . ?
C23 C21 C20 C18 1.2(11) . . . . ?
C41 N8 N4 C42 -175.6(6) . . . . ?
C41 C40 C39 C37 175.5(6) . . . . ?
C41 C40 C33 O4 3.6(9) . . . . ?
C41 C40 C33 C34 -178.8(6) . . . . ?
C29 C30 C31 C32 -0.2(11) . . . . ?
C15 C16 C11 C10 -174.8(6) . . . . ?
C15 C16 C11 C12 0.0(10) . . . . ?
C4 C2 C1 O2 177.6(6) . . . . ?
C4 C2 C1 C8 -3.5(10) . . . . ?
C1 C8 C7 C5 2.1(11) . . . . ?
C1 C8 C9 N6 -7.8(11) . . . . ?
C1 C2 C4 C5 3.3(12) . . . . ?
C61 C59 C58 C56 -0.5(12) . . . . ?
C61 C62 C63 N7 179.1(6) . . . . ?
C61 C62 C55 O3 176.2(6) . . . . ?
C61 C62 C55 C56 -1.5(9) . . . . ?
C37 C36 C34 O11 175.8(6) . . . . ?
C37 C36 C34 C33 -3.5(10) . . . . ?
C35 O11 C34 C33 -163.5(6) . . . . ?
C35 O11 C34 C36 17.2(10) . . . . ?
C11 C16 C15 C14 0.6(11) . . . . ?
C11 C12 C13 C14 -2.6(13) . . . . ?
C32 C27 C28 C29 -1.2(9) . . . . ?
C12 C13 C14 C15 3.3(14) . . . . ?
C9 C8 C7 C5 -176.9(7) . . . . ?
C9 C8 C1 O2 -1.4(10) . . . . ?
C9 C8 C1 C2 179.7(6) . . . . ?
C48 C47 C46 C45 -3(3) . . . . ?
C63 N7 N3 C64 176.5(5) . . . . ?
C63 C62 C61 C59 179.8(7) . . . . ?
C63 C62 C55 O3 -0.7(10) . . . . ?
C63 C62 C55 C56 -178.4(6) . . . . ?
C24 C17 C18 O5 -178.2(5) . . . . ?
C24 C17 C18 C20 0.3(9) . . . . ?
C60 C59 C58 C56 176.8(9) . . . . ?
C60 C59 C61 C62 -178.9(8) . . . . ?
C55 C62 C61 C59 2.6(11) . . . . ?
C55 C62 C63 N7 -3.8(10) . . . . ?
C47 C48 C43 C42 -178(2) . . . . ?
C47 C48 C43 C44 -2(3) . . . . ?
C47 C46 C45 C44 2(3) . . . . ?
C18 C17 C24 C23 1.0(9) . . . . ?
C18 C17 C24 C25 176.1(6) . . . . ?
C31 C30 C29 C28 0.5(10) . . . . ?
C19 O5 C18 C20 -36.5(9) . . . . ?
C19 O5 C18 C17 142.0(6) . . . . ?
C75 C65 C64 O10 22.0(11) . . . . ?
C75 C65 C64 N3 -158.3(8) . . . . ?
C3 O7 C2 C4 4.6(12) . . . . ?
C3 O7 C2 C1 -176.5(9) . . . . ?
C57 O9 C56 C58 -30.9(11) . . . . ?
C57 O9 C56 C55 150.9(8) . . . . ?
C74 C73 C72 C71 -3(5) . . . . ?
C70 C65 C64 O10 -11.9(15) . . . . ?
C70 C65 C64 N3 167.7(13) . . . . ?
C70 C65 C66 C67 7(6) . . . . ?
C70 C69 C68 C67 1(6) . . . . ?
C66 C65 C64 O10 177(2) . . . . ?
C66 C65 C64 N3 -3(2) . . . . ?
C66 C65 C70 C69 -5(4) . . . . ?
C66 C67 C68 C69 1(9) . . . . ?
C72 C71 C65 C64 -177(2) . . . . ?
C72 C71 C65 C75 -2(3) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C45 C44 C43 C42 177.8(19) . . . . ?
C45 C44 C43 C48 1(3) . . . . ?
C43 C48 C47 C46 2(4) . . . . ?
C43 C44 C45 C46 -2(3) . . . . ?
C51 C50 C49 C42 -176(2) . . . . ?
C51 C50 C49 C54 0(3) . . . . ?
C50 C51 C52 C53 -2(4) . . . . ?
C50 C49 C54 C53 3(3) . . . . ?
C54 C53 C52 C51 4(3) . . . . ?
C52 C51 C50 C49 0(4) . . . . ?
C52 C53 C54 C49 -5(3) . . . . ?
C68 C67 C66 C65 -5(9) . . . . ?
C68 C69 C70 C65 1(5) . . . . ?

_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
;
