# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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-5a
_database_code_depnum_ccdc_archive 'CCDC 2052523'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H18 Cu F N3 O4'
_chemical_formula_sum            'C21 H18 Cu F N3 O4'
_chemical_compound_source        Synthesize
_chemical_formula_weight         458.92
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'Cu C H N O F'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0860(2)
_cell_length_b                   9.1382(2)
_cell_length_c                   13.8154(3)
_cell_angle_alpha                100.565(2)
_cell_angle_beta                 99.858(2)
_cell_angle_gamma                114.860(2)
_cell_volume                     982.71(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8810
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.875
_diffrn_reflns_theta_min         3.361
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   0.50   40.93    --   -9.95 107.00-155.00   50
  2  ω     -6.00  19.00   0.50   40.93    --   10.22-107.00 106.00   50
  3  ω    -52.00  -3.00   0.50   40.93    --   -9.95 125.00 -30.00   98
  4  ω    -71.00  15.00   0.50   40.93    --   -9.95 -77.00  90.00  172
  5  ω    -65.00 -39.00   0.50   40.93    --   -9.95 -38.00  30.00   52
  6  ω    -48.00  23.00   0.50   40.93    --   10.22 -38.00-120.00  142
  7  ω    -15.00  43.00   0.50   40.93    --   10.22 -99.00-120.00  116
  8  ω    -53.00  28.00   0.50   40.93    --   10.22 -77.00-180.00  162
  9  ω     38.00  73.00   0.50   40.93    --   10.22  77.00   0.00   70
 10  ω    -13.00  12.00   0.50   40.93    --   10.22  77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380716000
_diffrn_orient_matrix_UB_12      0.0431214000
_diffrn_orient_matrix_UB_13      0.0253531000
_diffrn_orient_matrix_UB_21      0.0616807000
_diffrn_orient_matrix_UB_22      0.0234725000
_diffrn_orient_matrix_UB_23      0.0468691000
_diffrn_orient_matrix_UB_31      0.0526346000
_diffrn_orient_matrix_UB_32      0.0745502000
_diffrn_orient_matrix_UB_33      -0.0108261000
_diffrn_oxdiff_ac3_digest_frames 
;
01945a38e30b06f73e26dd6c23967c10b600962668d
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0101a3936812d06f19cc9ce4778b23f5419dbc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3122
_reflns_number_total             3669
_reflns_odcompleteness_completeness 88.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.043
_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)+(0.0410P)²+0.1293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C21(H21), C18(H18), C3(H3), C7(H7), C20(H20), C4(H4),
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41020(3) 0.74859(3) 0.55674(2) 0.03885(11) Uani 1 1 d . . . . .
O1 O 0.51665(19) 0.76088(18) 0.44935(11) 0.0443(4) Uani 1 1 d . . . . .
O3 O -0.10033(18) 0.33441(17) 0.68766(11) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.30009(19) 0.72367(18) 0.65960(11) 0.0503(4) Uani 1 1 d . . . . .
O4 O -0.1546(2) 0.1672(2) 0.53883(13) 0.0611(5) Uani 1 1 d . . . . .
N2 N 0.2803(2) 0.5146(2) 0.48034(13) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.3370(2) 0.4741(2) 0.39615(13) 0.0398(4) Uani 1 1 d . . . . .
N3 N 0.5681(2) 0.9931(2) 0.63372(13) 0.0407(4) Uani 1 1 d . . . . .
H3A H 0.652772 1.031012 0.605455 0.049 Uiso 1 1 calc R . . . .
H3B H 0.512461 1.052396 0.626577 0.049 Uiso 1 1 calc R . . . .
F1 F 0.8227(3) 1.0755(2) 1.04462(11) 0.0904(6) Uani 1 1 d . . . . .
C12 C 0.0958(2) 0.4319(2) 0.58605(15) 0.0333(4) Uani 1 1 d . . . . .
C13 C 0.1561(2) 0.3942(2) 0.49910(15) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.4573(3) 0.6101(3) 0.38740(16) 0.0392(5) Uani 1 1 d . . . . .
C11 C -0.0549(3) 0.3036(3) 0.59842(16) 0.0391(5) Uani 1 1 d . . . . .
C16 C 0.6372(3) 1.0220(2) 0.74121(15) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.1740(3) 0.5910(3) 0.66165(16) 0.0375(5) Uani 1 1 d . . . . .
C10 C -0.0175(3) 0.4851(3) 0.76177(16) 0.0412(5) Uani 1 1 d . . . . .
C2 C 0.5306(3) 0.5967(3) 0.30086(18) 0.0442(5) Uani 1 1 d . . . . .
C9 C 0.1124(3) 0.6101(3) 0.74851(17) 0.0447(5) Uani 1 1 d . . . . .
H9 H 0.165279 0.714228 0.797736 0.054 Uiso 1 1 calc R . . . .
C14 C 0.0843(3) 0.2175(3) 0.43074(19) 0.0555(7) Uani 1 1 d . . . . .
H14A H -0.025477 0.184899 0.387418 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.074957 0.142075 0.472114 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.157563 0.213039 0.389096 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.5625(3) 1.0637(3) 0.81248(18) 0.0483(6) Uani 1 1 d . . . . .
H17 H 0.467627 1.077819 0.791482 0.058 Uiso 1 1 calc R . . . .
C21 C 0.7774(3) 1.0022(3) 0.77337(17) 0.0487(6) Uani 1 1 d . . . . .
H21 H 0.830067 0.975791 0.725842 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7626(4) 1.0602(3) 0.94335(18) 0.0582(7) Uani 1 1 d . . . . .
C18 C 0.6268(4) 1.0849(3) 0.91518(19) 0.0579(7) Uani 1 1 d . . . . .
H18 H 0.577724 1.115384 0.963740 0.069 Uiso 1 1 calc R . . . .
C15 C -0.0892(3) 0.4820(3) 0.85006(19) 0.0616(7) Uani 1 1 d . . . . .
H15A H -0.206399 0.453218 0.827043 0.092 Uiso 1 1 calc GR . . . .
H15B H -0.029377 0.591038 0.899443 0.092 Uiso 1 1 calc GR . . . .
H15C H -0.078485 0.399902 0.881065 0.092 Uiso 1 1 calc GR . . . .
C3 C 0.6696(3) 0.7357(3) 0.2960(2) 0.0540(6) Uani 1 1 d . . . . .
H3 H 0.719142 0.835425 0.348869 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4623(4) 0.4482(4) 0.2216(2) 0.0605(7) Uani 1 1 d . . . . .
H7 H 0.370279 0.352727 0.223642 0.073 Uiso 1 1 calc R . . . .
C20 C 0.8407(3) 1.0208(3) 0.8752(2) 0.0604(7) Uani 1 1 d . . . . .
H20 H 0.935395 1.006771 0.896861 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7346(4) 0.7269(5) 0.2131(3) 0.0730(9) Uani 1 1 d . . . . .
H4 H 0.826692 0.821269 0.210059 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6649(5) 0.5808(6) 0.1357(3) 0.0825(10) Uani 1 1 d . . . . .
H5 H 0.709107 0.575831 0.079938 0.099 Uiso 1 1 calc R . . . .
C6 C 0.5305(5) 0.4424(5) 0.1402(2) 0.0835(10) Uani 1 1 d . . . . .
H6 H 0.484149 0.342607 0.087680 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9001(14) . ?
Cu1 O2 1.8671(15) . ?
Cu1 N2 1.9244(17) . ?
Cu1 N3 2.0233(17) . ?
O1 C1 1.307(3) . ?
O3 C11 1.384(2) . ?
O3 C10 1.363(2) . ?
O2 C8 1.280(2) . ?
O4 C11 1.213(3) . ?
N2 N1 1.401(2) . ?
N2 C13 1.308(2) . ?
N1 C1 1.309(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.438(3) . ?
F1 C19 1.370(3) . ?
C12 C13 1.447(3) . ?
C12 C11 1.443(3) . ?
C12 C8 1.424(3) . ?
C13 C14 1.506(3) . ?
C1 C2 1.475(3) . ?
C16 C17 1.373(3) . ?
C16 C21 1.372(3) . ?
C8 C9 1.421(3) . ?
C10 C9 1.323(3) . ?
C10 C15 1.477(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.393(3) . ?
C9 H9 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(3) . ?
C19 C18 1.351(4) . ?
C19 C20 1.357(4) . ?
C18 H18 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(4) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(5) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 83.34(6) . . ?
O1 Cu1 N3 92.10(7) . . ?
O2 Cu1 O1 176.86(6) . . ?
O2 Cu1 N2 93.59(7) . . ?
O2 Cu1 N3 90.92(7) . . ?
N2 Cu1 N3 173.99(7) . . ?
C1 O1 Cu1 109.46(12) . . ?
C10 O3 C11 123.41(16) . . ?
C8 O2 Cu1 127.14(14) . . ?
N1 N2 Cu1 112.24(12) . . ?
C13 N2 Cu1 129.10(15) . . ?
C13 N2 N1 118.61(17) . . ?
C1 N1 N2 110.11(17) . . ?
Cu1 N3 H3A 108.8 . . ?
Cu1 N3 H3B 108.8 . . ?
H3A N3 H3B 107.7 . . ?
C16 N3 Cu1 113.98(12) . . ?
C16 N3 H3A 108.8 . . ?
C16 N3 H3B 108.8 . . ?
C11 C12 C13 119.37(18) . . ?
C8 C12 C13 124.38(17) . . ?
C8 C12 C11 116.25(19) . . ?
N2 C13 C12 119.86(17) . . ?
N2 C13 C14 118.25(19) . . ?
C12 C13 C14 121.85(17) . . ?
O1 C1 N1 124.54(19) . . ?
O1 C1 C2 116.42(19) . . ?
N1 C1 C2 119.0(2) . . ?
O3 C11 C12 118.78(18) . . ?
O4 C11 O3 112.56(17) . . ?
O4 C11 C12 128.6(2) . . ?
C17 C16 N3 121.3(2) . . ?
C21 C16 N3 119.60(19) . . ?
C21 C16 C17 119.0(2) . . ?
O2 C8 C12 125.48(19) . . ?
O2 C8 C9 114.89(18) . . ?
C9 C8 C12 119.63(18) . . ?
O3 C10 C15 112.19(18) . . ?
C9 C10 O3 119.13(19) . . ?
C9 C10 C15 128.7(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 118.2(2) . . ?
C7 C2 C1 121.9(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.3(2) . . ?
C10 C9 H9 118.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C18 C19 F1 118.5(2) . . ?
C18 C19 C20 122.4(2) . . ?
C20 C19 F1 119.1(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?

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
Cu1 O1 C1 N1 3.2(3) . . . . ?
Cu1 O1 C1 C2 -178.36(14) . . . . ?
Cu1 O2 C8 C12 2.4(3) . . . . ?
Cu1 O2 C8 C9 -178.03(15) . . . . ?
Cu1 N2 N1 C1 -4.4(2) . . . . ?
Cu1 N2 C13 C12 2.4(3) . . . . ?
Cu1 N2 C13 C14 -175.35(15) . . . . ?
Cu1 N3 C16 C17 -93.9(2) . . . . ?
Cu1 N3 C16 C21 83.8(2) . . . . ?
O1 C1 C2 C3 8.0(3) . . . . ?
O1 C1 C2 C7 -170.6(2) . . . . ?
O3 C10 C9 C8 -3.0(4) . . . . ?
O2 C8 C9 C10 179.7(2) . . . . ?
N2 Cu1 O2 C8 -5.20(19) . . . . ?
N2 N1 C1 O1 0.8(3) . . . . ?
N2 N1 C1 C2 -177.59(17) . . . . ?
N1 N2 C13 C12 179.45(16) . . . . ?
N1 N2 C13 C14 1.7(3) . . . . ?
N1 C1 C2 C3 -173.45(19) . . . . ?
N1 C1 C2 C7 7.9(3) . . . . ?
N3 Cu1 O2 C8 178.77(19) . . . . ?
N3 C16 C17 C18 177.5(2) . . . . ?
N3 C16 C21 C20 -176.7(2) . . . . ?
F1 C19 C18 C17 -177.8(2) . . . . ?
F1 C19 C20 C21 178.6(2) . . . . ?
C12 C8 C9 C10 -0.7(3) . . . . ?
C13 N2 N1 C1 178.03(18) . . . . ?
C13 C12 C11 O3 172.63(18) . . . . ?
C13 C12 C11 O4 -9.0(4) . . . . ?
C13 C12 C8 O2 4.8(3) . . . . ?
C13 C12 C8 C9 -174.8(2) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C1 C2 C7 C6 177.6(2) . . . . ?
C11 O3 C10 C9 0.6(3) . . . . ?
C11 O3 C10 C15 -178.4(2) . . . . ?
C11 C12 C13 N2 171.92(18) . . . . ?
C11 C12 C13 C14 -10.5(3) . . . . ?
C11 C12 C8 O2 -174.2(2) . . . . ?
C11 C12 C8 C9 6.3(3) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C21 C20 C19 -0.3(4) . . . . ?
C8 C12 C13 N2 -7.0(3) . . . . ?
C8 C12 C13 C14 170.6(2) . . . . ?
C8 C12 C11 O3 -8.3(3) . . . . ?
C8 C12 C11 O4 170.0(2) . . . . ?
C10 O3 C11 O4 -173.4(2) . . . . ?
C10 O3 C11 C12 5.2(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C7 C6 C5 -0.1(5) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C15 C10 C9 C8 175.9(2) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C7 C2 C3 C4 1.6(4) . . . . ?
C20 C19 C18 C17 2.1(4) . . . . ?
C4 C5 C6 C7 0.8(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.815

####################################################################### 
# 
# 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-5b
_database_code_depnum_ccdc_archive 'CCDC 2052524'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Cl Cu N3 O4'
_chemical_formula_sum            'C21 H18 Cl Cu N3 O4'
_chemical_formula_weight         475.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N O Cl'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1761(3)
_cell_length_b                   9.2338(3)
_cell_length_c                   14.1378(4)
_cell_angle_alpha                99.591(2)
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                115.625(3)
_cell_volume                     1030.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2670
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8168
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50   23.90    --   -9.95 -45.00-108.00   50
  2  ω    -24.00  52.00   0.50   23.90    --   -9.95  45.00  42.00  152
  3  ω    -41.00 -15.00   0.50   23.90    --   10.22 -45.00-108.00   52
  4  ω     31.00  56.00   0.50   23.90    --   10.22  45.00  42.00   50
  5  ω    -55.00 -10.00   0.50   23.90    --   -9.95 125.00 -90.00   90
  6  ω    -58.00  -8.00   0.50   23.90    --   -9.95 125.00   0.00  100
  7  ω    -54.00  11.00   0.50   23.90    --   10.22 -38.00 120.00  130
  8  ω    -14.00  74.00   0.50   23.90    --   10.22  77.00-120.00  176
  9  ω     34.00  59.00   0.50   23.90    --   10.22-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0798246000
_diffrn_orient_matrix_UB_12      -0.0366496000
_diffrn_orient_matrix_UB_13      -0.0336157000
_diffrn_orient_matrix_UB_21      0.0381577000
_diffrn_orient_matrix_UB_22      0.0101989000
_diffrn_orient_matrix_UB_23      -0.0401351000
_diffrn_orient_matrix_UB_31      -0.0044929000
_diffrn_orient_matrix_UB_32      -0.0796269000
_diffrn_orient_matrix_UB_33      -0.0048605000
_diffrn_oxdiff_ac3_digest_frames 
;
01d27877369b9272b0178a1839aa727239000254e6b
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01d8d57704021a368b5103a3d391d95db086cc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3396
_reflns_number_total             3863
_reflns_odcompleteness_completeness 88.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.034
_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)+(0.0438P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C9(H9), C3(H3), C20(H20), C4(H4), C7(H7),
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25981(3) 0.59255(3) 0.44836(2) 0.04261(12) Uani 1 1 d . . . . .
Cl1 Cl -0.05394(14) 0.19297(12) -0.05156(6) 0.0813(3) Uani 1 1 d . . . . .
O1 O 0.2418(2) 0.4832(2) 0.55184(13) 0.0475(4) Uani 1 1 d . . . . .
O3 O 0.6794(2) 1.1070(2) 0.32207(13) 0.0496(4) Uani 1 1 d . . . . .
O2 O 0.2928(2) 0.6991(2) 0.34668(14) 0.0566(5) Uani 1 1 d . . . . .
N2 N 0.4893(2) 0.7223(2) 0.52260(14) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.8357(2) 1.1627(2) 0.46781(15) 0.0671(6) Uani 1 1 d . . . . .
N3 N 0.0166(2) 0.4409(2) 0.37579(14) 0.0433(5) Uani 1 1 d . . . . .
H3A H -0.024131 0.355764 0.402722 0.052 Uiso 1 1 calc R . . . .
H3B H -0.040763 0.496951 0.384115 0.052 Uiso 1 1 calc R . . . .
N1 N 0.5251(2) 0.6649(2) 0.60439(15) 0.0442(5) Uani 1 1 d . . . . .
C13 C 0.6107(3) 0.8483(3) 0.50498(18) 0.0389(5) Uani 1 1 d . . . . .
C1 C 0.3880(3) 0.5431(3) 0.61180(19) 0.0428(5) Uani 1 1 d . . . . .
C12 C 0.5775(3) 0.9086(3) 0.42002(17) 0.0362(5) Uani 1 1 d . . . . .
C16 C -0.0083(3) 0.3777(3) 0.27204(17) 0.0395(5) Uani 1 1 d . . . . .
C11 C 0.7055(3) 1.0614(3) 0.40940(19) 0.0439(6) Uani 1 1 d . . . . .
C8 C 0.4258(3) 0.8272(3) 0.34620(18) 0.0422(5) Uani 1 1 d . . . . .
C17 C -0.0482(3) 0.4541(3) 0.20404(19) 0.0467(6) Uani 1 1 d . . . . .
H17 H -0.063314 0.546262 0.225490 0.056 Uiso 1 1 calc R . . . .
C18 C -0.0658(4) 0.3955(3) 0.10481(19) 0.0502(6) Uani 1 1 d . . . . .
H18 H -0.095304 0.445978 0.059096 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5360(3) 1.0204(3) 0.24887(19) 0.0483(6) Uani 1 1 d . . . . .
C2 C 0.3961(3) 0.4670(3) 0.6961(2) 0.0472(6) Uani 1 1 d . . . . .
C19 C -0.0397(3) 0.2622(3) 0.07391(19) 0.0503(6) Uani 1 1 d . . . . .
C14 C 0.7825(3) 0.9213(4) 0.5715(2) 0.0633(8) Uani 1 1 d . . . . .
H14A H 0.799601 1.011932 0.624078 0.095 Uiso 1 1 calc GR . . . .
H14B H 0.863801 0.961154 0.533974 0.095 Uiso 1 1 calc GR . . . .
H14C H 0.794150 0.837476 0.599078 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.0144(3) 0.2422(3) 0.2395(2) 0.0523(6) Uani 1 1 d . . . . .
H21 H 0.039923 0.189005 0.284763 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4117(3) 0.8869(3) 0.2598(2) 0.0523(7) Uani 1 1 d . . . . .
H9 H 0.312689 0.830206 0.210199 0.063 Uiso 1 1 calc R . . . .
C3 C 0.2582(4) 0.3239(3) 0.6978(2) 0.0555(7) Uani 1 1 d . . . . .
H3 H 0.163698 0.273521 0.644926 0.067 Uiso 1 1 calc R . . . .
C20 C -0.0004(4) 0.1841(4) 0.1403(2) 0.0603(7) Uani 1 1 d . . . . .
H20 H 0.016205 0.092934 0.118648 0.072 Uiso 1 1 calc R . . . .
C15 C 0.5438(4) 1.0927(4) 0.1625(2) 0.0716(9) Uani 1 1 d . . . . .
H15A H 0.567073 1.206560 0.183687 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.438623 1.030738 0.113801 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.630626 1.087692 0.134112 0.107 Uiso 1 1 calc GR . . . .
C4 C 0.2606(5) 0.2559(4) 0.7775(3) 0.0741(10) Uani 1 1 d . . . . .
H4 H 0.167822 0.160051 0.778482 0.089 Uiso 1 1 calc R . . . .
C7 C 0.5365(4) 0.5389(4) 0.7748(2) 0.0689(8) Uani 1 1 d . . . . .
H7 H 0.630465 0.634222 0.774356 0.083 Uiso 1 1 calc R . . . .
C5 C 0.4003(6) 0.3302(5) 0.8554(3) 0.0872(12) Uani 1 1 d . . . . .
H5 H 0.401109 0.285143 0.909455 0.105 Uiso 1 1 calc R . . . .
C6 C 0.5373(6) 0.4688(6) 0.8541(3) 0.0907(12) Uani 1 1 d . . . . .
H6 H 0.632009 0.516953 0.906725 0.109 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8994(16) . ?
Cu1 O2 1.8633(17) . ?
Cu1 N2 1.923(2) . ?
Cu1 N3 2.0289(19) . ?
Cl1 C19 1.747(3) . ?
O1 C1 1.297(3) . ?
O3 C11 1.389(3) . ?
O3 C10 1.357(3) . ?
O2 C8 1.283(3) . ?
N2 N1 1.403(3) . ?
N2 C13 1.310(3) . ?
O4 C11 1.209(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.429(3) . ?
N1 C1 1.309(3) . ?
C13 C12 1.451(3) . ?
C13 C14 1.497(3) . ?
C1 C2 1.489(3) . ?
C12 C11 1.443(3) . ?
C12 C8 1.409(3) . ?
C16 C17 1.377(3) . ?
C16 C21 1.373(4) . ?
C8 C9 1.431(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(4) . ?
C10 C9 1.321(3) . ?
C10 C15 1.483(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.384(4) . ?
C19 C20 1.371(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.379(4) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C20 H20 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(6) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 83.31(7) . . ?
O1 Cu1 N3 92.30(7) . . ?
O2 Cu1 O1 175.59(8) . . ?
O2 Cu1 N2 93.50(8) . . ?
O2 Cu1 N3 90.79(8) . . ?
N2 Cu1 N3 175.29(8) . . ?
C1 O1 Cu1 109.37(14) . . ?
C10 O3 C11 123.37(18) . . ?
C8 O2 Cu1 126.45(17) . . ?
N1 N2 Cu1 112.28(13) . . ?
C13 N2 Cu1 129.15(17) . . ?
C13 N2 N1 118.53(19) . . ?
Cu1 N3 H3A 108.9 . . ?
Cu1 N3 H3B 108.9 . . ?
H3A N3 H3B 107.7 . . ?
C16 N3 Cu1 113.48(14) . . ?
C16 N3 H3A 108.9 . . ?
C16 N3 H3B 108.9 . . ?
C1 N1 N2 109.6(2) . . ?
N2 C13 C12 119.6(2) . . ?
N2 C13 C14 118.4(2) . . ?
C12 C13 C14 121.9(2) . . ?
O1 C1 N1 125.2(2) . . ?
O1 C1 C2 116.1(2) . . ?
N1 C1 C2 118.7(2) . . ?
C11 C12 C13 119.0(2) . . ?
C8 C12 C13 123.89(19) . . ?
C8 C12 C11 117.1(2) . . ?
C17 C16 N3 121.3(2) . . ?
C21 C16 N3 119.5(2) . . ?
C21 C16 C17 119.1(2) . . ?
O3 C11 C12 118.1(2) . . ?
O4 C11 O3 112.6(2) . . ?
O4 C11 C12 129.3(2) . . ?
O2 C8 C12 126.5(2) . . ?
O2 C8 C9 113.9(2) . . ?
C12 C8 C9 119.5(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
O3 C10 C15 112.2(2) . . ?
C9 C10 O3 119.7(2) . . ?
C9 C10 C15 128.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 119.0(3) . . ?
C18 C19 Cl1 119.4(2) . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 Cl1 119.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 N1 2.7(3) . . . . ?
Cu1 O1 C1 C2 -178.50(17) . . . . ?
Cu1 O2 C8 C12 3.6(4) . . . . ?
Cu1 O2 C8 C9 -176.99(18) . . . . ?
Cu1 N2 N1 C1 -4.1(2) . . . . ?
Cu1 N2 C13 C12 1.4(3) . . . . ?
Cu1 N2 C13 C14 -176.0(2) . . . . ?
Cu1 N3 C16 C17 -95.5(2) . . . . ?
Cu1 N3 C16 C21 81.9(2) . . . . ?
Cl1 C19 C20 C21 178.5(2) . . . . ?
O1 C1 C2 C3 10.0(3) . . . . ?
O1 C1 C2 C7 -168.0(3) . . . . ?
O3 C10 C9 C8 -2.0(4) . . . . ?
O2 C8 C9 C10 178.2(3) . . . . ?
N2 Cu1 O1 C1 -3.79(16) . . . . ?
N2 Cu1 O2 C8 -7.8(2) . . . . ?
N2 N1 C1 O1 0.9(3) . . . . ?
N2 N1 C1 C2 -177.8(2) . . . . ?
N2 C13 C12 C11 171.2(2) . . . . ?
N2 C13 C12 C8 -8.4(4) . . . . ?
N3 Cu1 O1 C1 174.50(17) . . . . ?
N3 Cu1 O2 C8 174.2(2) . . . . ?
N3 C16 C17 C18 177.6(2) . . . . ?
N3 C16 C21 C20 -176.6(2) . . . . ?
N1 N2 C13 C12 179.10(19) . . . . ?
N1 N2 C13 C14 1.7(4) . . . . ?
N1 C1 C2 C3 -171.2(2) . . . . ?
N1 C1 C2 C7 10.9(4) . . . . ?
C13 N2 N1 C1 177.8(2) . . . . ?
C13 C12 C11 O3 172.5(2) . . . . ?
C13 C12 C11 O4 -9.6(4) . . . . ?
C13 C12 C8 O2 6.1(4) . . . . ?
C13 C12 C8 C9 -173.2(2) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C1 C2 C7 C6 177.2(3) . . . . ?
C12 C8 C9 C10 -2.4(4) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C16 C21 C20 C19 -0.7(4) . . . . ?
C11 O3 C10 C9 1.1(4) . . . . ?
C11 O3 C10 C15 -177.9(2) . . . . ?
C11 C12 C8 O2 -173.5(3) . . . . ?
C11 C12 C8 C9 7.2(4) . . . . ?
C8 C12 C11 O3 -7.8(3) . . . . ?
C8 C12 C11 O4 170.0(3) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C17 C18 C19 Cl1 -177.4(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C10 O3 C11 O4 -174.3(3) . . . . ?
C10 O3 C11 C12 3.9(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C7 C6 C5 -0.3(6) . . . . ?
C14 C13 C12 C11 -11.5(4) . . . . ?
C14 C13 C12 C8 168.9(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C15 C10 C9 C8 176.9(3) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?


_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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-5e
_database_code_depnum_ccdc_archive 'CCDC 2052527'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H19 Cu N3 O4'
_chemical_formula_sum            'C21 H19 Cu N3 O4'
_chemical_compound_source        Synthesize
_chemical_formula_weight         440.93
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H N O Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1448(7)
_cell_length_b                   9.1465(7)
_cell_length_c                   13.5672(11)
_cell_angle_alpha                100.002(7)
_cell_angle_beta                 100.450(7)
_cell_angle_gamma                115.079(8)
_cell_volume                     969.95(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2190
_cell_measurement_theta_min      3.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6887
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.260
_diffrn_reflns_theta_min         3.182
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -18.00   0.50   22.00    --   -9.95 -33.00  -8.00   52
  2  ω     22.00  48.00   0.50   22.00    --   -9.95  33.00 150.00   52
  3  ω      1.00  76.00   0.50   22.00    --   10.22  33.00 150.00  150
  4  ω    -50.00  -2.00   0.50   22.00    --   10.22 -33.00  -8.00   96
  5  ω    -16.00  42.00   0.50   22.00    --   10.22 -99.00-120.00  116
  6  ω    -60.00  22.00   0.50   22.00    --   10.22 -19.00-150.00  164
  7  ω    -18.00  41.00   0.50   22.00    --   10.22 -99.00 -60.00  118
  8  ω    -60.00 -35.00   0.50   22.00    --   10.22 -19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321993000
_diffrn_orient_matrix_UB_12      0.0426971000
_diffrn_orient_matrix_UB_13      0.0541382000
_diffrn_orient_matrix_UB_21      -0.0809316000
_diffrn_orient_matrix_UB_22      -0.0451526000
_diffrn_orient_matrix_UB_23      0.0064743000
_diffrn_orient_matrix_UB_31      0.0199967000
_diffrn_orient_matrix_UB_32      -0.0640243000
_diffrn_orient_matrix_UB_33      0.0098193000
_diffrn_oxdiff_ac3_digest_frames 
;
01fc445d8c76047bee1a3679b3d4639928009001bc1
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01c55a603a182c9292441c38f8c5bf9202b9a8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2581
_reflns_number_total             3354
_reflns_odcompleteness_completeness 81.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.020
_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)+(0.0971P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C7(H7), C21(H21), C3(H3), C19(H19), C18(H18), C4(H4),
 C5(H5), C6(H6), C20(H20)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24880(5) 0.58898(5) 0.44007(3) 0.0435(2) Uani 1 1 d . . . . .
O3 O 0.6618(3) 1.1022(3) 0.3099(2) 0.0479(7) Uani 1 1 d . . . . .
O1 O 0.2363(3) 0.4838(3) 0.5491(2) 0.0470(6) Uani 1 1 d . . . . .
O2 O 0.2727(3) 0.6974(3) 0.3356(2) 0.0535(7) Uani 1 1 d . . . . .
N2 N 0.4821(3) 0.7181(3) 0.5177(2) 0.0379(7) Uani 1 1 d . . . . .
O4 O 0.8304(3) 1.1544(3) 0.4612(2) 0.0654(8) Uani 1 1 d . . . . .
N1 N 0.5239(3) 0.6622(4) 0.6037(2) 0.0446(8) Uani 1 1 d . . . . .
N3 N 0.0048(3) 0.4295(4) 0.3613(2) 0.0448(8) Uani 1 1 d . . . . .
H3A H -0.032947 0.346402 0.390925 0.054 Uiso 1 1 calc R . . . .
H3B H -0.054850 0.484430 0.367738 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6039(4) 0.8428(4) 0.4994(3) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.5656(4) 0.9043(4) 0.4116(3) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.4070(4) 0.8255(4) 0.3350(3) 0.0420(9) Uani 1 1 d . . . . .
C11 C 0.6937(4) 1.0550(4) 0.4007(3) 0.0417(9) Uani 1 1 d . . . . .
C16 C -0.0254(4) 0.3566(5) 0.2506(3) 0.0443(9) Uani 1 1 d . . . . .
C1 C 0.3852(4) 0.5408(4) 0.6114(3) 0.0433(9) Uani 1 1 d . . . . .
C10 C 0.5124(4) 1.0209(5) 0.2346(3) 0.0443(9) Uani 1 1 d . . . . .
C9 C 0.3867(4) 0.8886(5) 0.2464(3) 0.0490(10) Uani 1 1 d . . . . .
H9 H 0.282728 0.835443 0.196004 0.059 Uiso 1 1 calc R . . . .
C2 C 0.4001(5) 0.4665(5) 0.6996(3) 0.0484(10) Uani 1 1 d . . . . .
C14 C 0.7801(4) 0.9134(5) 0.5683(3) 0.0577(12) Uani 1 1 d . . . . .
H14A H 0.811204 1.019506 0.615877 0.087 Uiso 1 1 calc GR . . . .
H14B H 0.856197 0.929239 0.526016 0.087 Uiso 1 1 calc GR . . . .
H14C H 0.785854 0.836625 0.607035 0.087 Uiso 1 1 calc GR . . . .
C17 C -0.0693(5) 0.4285(6) 0.1773(3) 0.0584(11) Uani 1 1 d . . . . .
H17 H -0.083209 0.523229 0.197345 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5143(5) 1.0935(6) 0.1456(3) 0.0662(12) Uani 1 1 d . . . . .
H15A H 0.535403 1.207755 0.169201 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.407294 1.029058 0.093382 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.601529 1.091121 0.116278 0.099 Uiso 1 1 calc GR . . . .
C7 C 0.5486(6) 0.5299(6) 0.7783(4) 0.0642(12) Uani 1 1 d . . . . .
H7 H 0.645229 0.619434 0.775187 0.077 Uiso 1 1 calc R . . . .
C21 C -0.0041(5) 0.2186(6) 0.2203(3) 0.0594(11) Uani 1 1 d . . . . .
H21 H 0.024473 0.168761 0.269509 0.071 Uiso 1 1 calc R . . . .
C3 C 0.2586(6) 0.3287(5) 0.7036(4) 0.0605(12) Uani 1 1 d . . . . .
H3 H 0.158306 0.282203 0.650427 0.073 Uiso 1 1 calc R . . . .
C19 C -0.0688(6) 0.2219(8) 0.0427(4) 0.0772(15) Uani 1 1 d . . . . .
H19 H -0.082466 0.177063 -0.027358 0.093 Uiso 1 1 calc R . . . .
C18 C -0.0924(5) 0.3575(7) 0.0727(4) 0.0727(14) Uani 1 1 d . . . . .
H18 H -0.124683 0.403896 0.022520 0.087 Uiso 1 1 calc R . . . .
C4 C 0.2669(8) 0.2609(7) 0.7863(5) 0.0791(15) Uani 1 1 d . . . . .
H4 H 0.171984 0.169099 0.789064 0.095 Uiso 1 1 calc R . . . .
C5 C 0.4142(9) 0.3282(8) 0.8644(5) 0.0916(18) Uani 1 1 d . . . . .
H5 H 0.419031 0.282762 0.920395 0.110 Uiso 1 1 calc R . . . .
C6 C 0.5556(8) 0.4632(8) 0.8602(4) 0.0860(16) Uani 1 1 d . . . . .
H6 H 0.655834 0.508765 0.913289 0.103 Uiso 1 1 calc R . . . .
C20 C -0.0255(7) 0.1526(7) 0.1148(4) 0.0797(15) Uani 1 1 d . . . . .
H20 H -0.009559 0.059312 0.094211 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.894(3) . ?
Cu1 O2 1.859(3) . ?
Cu1 N2 1.916(3) . ?
Cu1 N3 2.021(3) . ?
O3 C11 1.397(4) . ?
O3 C10 1.354(4) . ?
O1 C1 1.292(4) . ?
O2 C8 1.292(4) . ?
N2 N1 1.407(4) . ?
N2 C13 1.314(4) . ?
O4 C11 1.211(5) . ?
N1 C1 1.322(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.457(5) . ?
C13 C12 1.451(5) . ?
C13 C14 1.500(4) . ?
C12 C8 1.418(5) . ?
C12 C11 1.435(4) . ?
C8 C9 1.435(5) . ?
C16 C17 1.374(5) . ?
C16 C21 1.363(6) . ?
C1 C2 1.488(5) . ?
C10 C9 1.330(5) . ?
C10 C15 1.475(5) . ?
C9 H9 0.9300 . ?
C2 C7 1.383(6) . ?
C2 C3 1.390(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.391(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.362(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.354(7) . ?
C19 C20 1.343(7) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.367(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 83.23(11) . . ?
O1 Cu1 N3 91.94(12) . . ?
O2 Cu1 O1 177.15(9) . . ?
O2 Cu1 N2 93.97(11) . . ?
O2 Cu1 N3 90.81(11) . . ?
N2 Cu1 N3 173.41(12) . . ?
C10 O3 C11 123.8(3) . . ?
C1 O1 Cu1 109.9(2) . . ?
C8 O2 Cu1 126.4(2) . . ?
N1 N2 Cu1 112.7(2) . . ?
C13 N2 Cu1 129.4(3) . . ?
C13 N2 N1 117.8(3) . . ?
C1 N1 N2 109.0(3) . . ?
Cu1 N3 H3A 108.6 . . ?
Cu1 N3 H3B 108.6 . . ?
H3A N3 H3B 107.6 . . ?
C16 N3 Cu1 114.6(2) . . ?
C16 N3 H3A 108.6 . . ?
C16 N3 H3B 108.6 . . ?
N2 C13 C12 119.4(3) . . ?
N2 C13 C14 118.6(3) . . ?
C12 C13 C14 122.0(3) . . ?
C8 C12 C13 124.1(3) . . ?
C8 C12 C11 116.9(3) . . ?
C11 C12 C13 119.0(3) . . ?
O2 C8 C12 126.2(3) . . ?
O2 C8 C9 114.3(3) . . ?
C12 C8 C9 119.6(3) . . ?
O3 C11 C12 118.4(3) . . ?
O4 C11 O3 112.3(3) . . ?
O4 C11 C12 129.3(4) . . ?
C17 C16 N3 120.8(4) . . ?
C21 C16 N3 119.2(4) . . ?
C21 C16 C17 120.0(4) . . ?
O1 C1 N1 124.8(3) . . ?
O1 C1 C2 117.3(3) . . ?
N1 C1 C2 117.9(4) . . ?
O3 C10 C15 112.8(3) . . ?
C9 C10 O3 119.1(3) . . ?
C9 C10 C15 128.1(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C7 C2 C1 122.7(4) . . ?
C7 C2 C3 118.6(4) . . ?
C3 C2 C1 118.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C16 C21 H21 120.3 . . ?
C16 C21 C20 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.5(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?

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
Cu1 O1 C1 N1 4.1(4) . . . . ?
Cu1 O1 C1 C2 -177.5(2) . . . . ?
Cu1 O2 C8 C12 3.2(5) . . . . ?
Cu1 O2 C8 C9 -177.0(2) . . . . ?
Cu1 N2 N1 C1 -4.3(3) . . . . ?
Cu1 N2 C13 C12 3.0(5) . . . . ?
Cu1 N2 C13 C14 -174.9(2) . . . . ?
Cu1 N3 C16 C17 -94.5(3) . . . . ?
Cu1 N3 C16 C21 83.3(4) . . . . ?
O3 C10 C9 C8 -2.5(6) . . . . ?
O1 C1 C2 C7 -172.2(3) . . . . ?
O1 C1 C2 C3 7.2(5) . . . . ?
O2 C8 C9 C10 179.3(4) . . . . ?
N2 Cu1 O1 C1 -4.8(2) . . . . ?
N2 Cu1 O2 C8 -6.1(3) . . . . ?
N2 N1 C1 O1 0.1(5) . . . . ?
N2 N1 C1 C2 -178.3(3) . . . . ?
N2 C13 C12 C8 -8.0(5) . . . . ?
N2 C13 C12 C11 171.3(3) . . . . ?
N1 N2 C13 C12 -179.8(3) . . . . ?
N1 N2 C13 C14 2.3(5) . . . . ?
N1 C1 C2 C7 6.3(5) . . . . ?
N1 C1 C2 C3 -174.3(3) . . . . ?
N3 Cu1 O1 C1 170.7(2) . . . . ?
N3 Cu1 O2 C8 178.5(3) . . . . ?
N3 C16 C17 C18 178.3(3) . . . . ?
N3 C16 C21 C20 -177.2(4) . . . . ?
C13 N2 N1 C1 178.0(3) . . . . ?
C13 C12 C8 O2 5.1(6) . . . . ?
C13 C12 C8 C9 -174.8(3) . . . . ?
C13 C12 C11 O3 172.9(3) . . . . ?
C13 C12 C11 O4 -8.7(6) . . . . ?
C12 C8 C9 C10 -0.8(6) . . . . ?
C8 C12 C11 O3 -7.8(5) . . . . ?
C8 C12 C11 O4 170.6(4) . . . . ?
C11 O3 C10 C9 0.5(5) . . . . ?
C11 O3 C10 C15 -178.2(3) . . . . ?
C11 C12 C8 O2 -174.2(3) . . . . ?
C11 C12 C8 C9 6.0(5) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C16 C21 C20 C19 -0.8(7) . . . . ?
C1 C2 C7 C6 177.1(4) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C10 O3 C11 O4 -173.8(4) . . . . ?
C10 O3 C11 C12 4.9(5) . . . . ?
C2 C7 C6 C5 1.4(8) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C14 C13 C12 C8 169.8(3) . . . . ?
C14 C13 C12 C11 -10.9(5) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C15 C10 C9 C8 175.9(4) . . . . ?
C7 C2 C3 C4 1.8(6) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C3 C2 C7 C6 -2.3(6) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C20 C19 C18 C17 1.3(7) . . . . ?


_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 2.695
_oxdiff_exptl_absorpt_empirical_full_min 0.487

####################################################################### 
# 
# 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-5d
_database_code_depnum_ccdc_archive 'CCDC 2052526'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H18 Cu I N3 O4, C2 H3 N'
_chemical_formula_sum            'C23 H21 Cu I N4 O4'
_chemical_compound_source        Synthesize
_chemical_formula_weight         607.88
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'Cu C H N O I'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9881(3)
_cell_length_b                   9.2451(4)
_cell_length_c                   16.5516(7)
_cell_angle_alpha                74.599(4)
_cell_angle_beta                 86.394(3)
_cell_angle_gamma                64.904(4)
_cell_volume                     1198.86(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1300
_cell_measurement_theta_min      3.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             602
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15511
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_min         3.340
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -11.00   0.50   11.62    --   -9.95 138.00 -26.00  102
  2  ω    -59.00 -34.00   0.50   11.62    --   -9.95 131.00 158.00   50
  3  ω     26.00  51.00   0.50   11.62    --   10.22-138.00 -87.00   50
  4  ω     10.00  35.00   0.50   11.62    --   10.22-131.00  87.00   50
  5  ω     24.00  50.00   0.50   11.62    --   -9.95  38.00   0.00   52
  6  ω    -58.00 -28.00   0.50   11.62    --   -9.95 125.00-150.00   60
  7  ω    -27.00   1.00   0.50   11.62    --   10.22 120.00 -39.97   56
  8  ω     12.00  55.00   0.50   11.62    --   10.22-125.00 150.00   86
  9  ω    -34.00  24.00   0.50   11.62    --   10.22 -38.00-120.00  116
 10  ω    -19.00  43.00   0.50   11.62    --   10.22 -99.00   0.00  124
 11  ω    -36.00  -8.00   0.50   11.62    --   10.22 130.00 104.56   56
 12  ω    -11.00  43.00   0.50   11.62    --   10.22 -99.00-180.00  108
 13  ω    -18.00  19.00   0.50   11.62    --   10.22 -99.00  90.00   74
 14  ω      7.00  44.00   0.50   11.62    --   10.22-125.00   0.00   74
 15  ω    -59.00  17.00   0.50   11.62    --   10.22 -19.00-180.00  152
 16  ω    -31.00  -6.00   0.50   11.62    --   10.22 126.00-152.38   50
 17  ω    -56.00  22.00   0.50   11.62    --   10.22 -19.00  90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0130238000
_diffrn_orient_matrix_UB_12      0.0700489000
_diffrn_orient_matrix_UB_13      -0.0225932000
_diffrn_orient_matrix_UB_21      0.0162557000
_diffrn_orient_matrix_UB_22      0.0126088000
_diffrn_orient_matrix_UB_23      0.0383430000
_diffrn_orient_matrix_UB_31      0.0847624000
_diffrn_orient_matrix_UB_32      -0.0514853000
_diffrn_orient_matrix_UB_33      -0.0012700000
_diffrn_oxdiff_ac3_digest_frames 
;
01b53c0cdea9cf8e86b6d38f7132818f17000252e7c
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01d8e058705ceeedf24c2135d849c2d9b2a15c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3137
_reflns_number_total             5085
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.077
_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)+(0.0976P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C21(H21), C17(H17), C3(H3), C7(H7), C4(H4), C18(H18), C20(H20),
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71976(6) 0.64000(7) 0.45161(4) 0.0435(2) Uani 1 1 d . . . . .
I1 I 0.72852(11) 0.68970(11) 0.00514(4) 0.1430(4) Uani 1 1 d . . . . .
O1 O 0.7934(4) 0.4408(4) 0.5391(2) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.2341(4) 1.2630(4) 0.3488(2) 0.0499(10) Uani 1 1 d . . . . .
O2 O 0.6428(4) 0.8414(4) 0.3718(3) 0.0558(11) Uani 1 1 d . . . . .
N2 N 0.5264(4) 0.7005(5) 0.5141(3) 0.0412(10) Uani 1 1 d . . . . .
O4 O 0.1405(4) 1.1824(5) 0.4681(3) 0.0734(14) Uani 1 1 d . . . . .
N3 N 0.9199(4) 0.5458(5) 0.3863(3) 0.0468(11) Uani 1 1 d . . . . .
H3A H 0.988773 0.589401 0.391892 0.056 Uiso 1 1 calc R . . . .
H3B H 0.971024 0.437093 0.408933 0.056 Uiso 1 1 calc R . . . .
N1 N 0.5316(4) 0.5713(5) 0.5828(3) 0.0451(11) Uani 1 1 d . . . . .
C1 C 0.6743(5) 0.4446(6) 0.5893(4) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.8858(5) 0.5747(6) 0.2987(4) 0.0449(13) Uani 1 1 d . . . . .
C12 C 0.3854(5) 0.9781(6) 0.4289(3) 0.0381(12) Uani 1 1 d . . . . .
C13 C 0.3942(5) 0.8423(6) 0.4998(3) 0.0381(11) Uani 1 1 d . . . . .
C9 C 0.4835(6) 1.1078(6) 0.3002(4) 0.0489(14) Uani 1 1 d . . . . .
H9 H 0.563508 1.099726 0.261068 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3485(6) 1.2493(6) 0.2909(4) 0.0457(13) Uani 1 1 d . . . . .
C2 C 0.7113(6) 0.2937(6) 0.6581(4) 0.0444(13) Uani 1 1 d . . . . .
C11 C 0.2478(6) 1.1395(7) 0.4198(4) 0.0468(13) Uani 1 1 d . . . . .
C8 C 0.5066(5) 0.9697(6) 0.3691(4) 0.0452(13) Uani 1 1 d . . . . .
C14 C 0.2510(6) 0.8526(7) 0.5547(4) 0.0553(16) Uani 1 1 d . . . . .
H14A H 0.275237 0.745888 0.592644 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.153930 0.886790 0.520065 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.232883 0.931645 0.586088 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.8593(6) 0.4601(7) 0.2699(4) 0.0539(15) Uani 1 1 d . . . . .
H21 H 0.869247 0.361348 0.307477 0.065 Uiso 1 1 calc R . . . .
C17 C 0.8684(7) 0.7207(7) 0.2424(4) 0.0560(15) Uani 1 1 d . . . . .
H17 H 0.885258 0.799266 0.261123 0.067 Uiso 1 1 calc R . . . .
C3 C 0.8597(6) 0.1575(6) 0.6627(4) 0.0523(14) Uani 1 1 d . . . . .
H3 H 0.934920 0.161397 0.621923 0.063 Uiso 1 1 calc R . . . .
C7 C 0.6007(7) 0.2826(8) 0.7197(4) 0.0591(16) Uani 1 1 d . . . . .
H7 H 0.499894 0.372709 0.717693 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7993(8) 0.6362(10) 0.1314(4) 0.0701(19) Uani 1 1 d . . . . .
C15 C 0.3026(7) 1.4004(7) 0.2205(4) 0.0637(17) Uani 1 1 d . . . . .
H15A H 0.201254 1.423440 0.192754 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.387816 1.383800 0.181313 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.288855 1.492160 0.241692 0.096 Uiso 1 1 calc GR . . . .
C4 C 0.8977(8) 0.0139(8) 0.7283(5) 0.0685(18) Uani 1 1 d . . . . .
H4 H 0.997240 -0.077846 0.730416 0.082 Uiso 1 1 calc R . . . .
C18 C 0.8266(8) 0.7530(9) 0.1588(4) 0.0698(19) Uani 1 1 d . . . . .
H18 H 0.816670 0.851718 0.121199 0.084 Uiso 1 1 calc R . . . .
C20 C 0.8183(8) 0.4898(10) 0.1862(5) 0.0719(19) Uani 1 1 d . . . . .
H20 H 0.803774 0.410138 0.167403 0.086 Uiso 1 1 calc R . . . .
C5 C 0.7919(9) 0.0079(9) 0.7877(5) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.820966 -0.086048 0.832639 0.097 Uiso 1 1 calc R . . . .
C6 C 0.6393(9) 0.1392(10) 0.7837(5) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.563603 0.131060 0.823612 0.095 Uiso 1 1 calc R . . . .
C22 C 0.792(3) 0.237(2) -0.0380(9) 0.236(9) Uani 1 1 d . . . . .
H22A H 0.709033 0.231912 -0.069617 0.353 Uiso 1 1 calc GR . . . .
H22B H 0.897399 0.152940 -0.043910 0.353 Uiso 1 1 calc GR . . . .
H22C H 0.792904 0.344151 -0.058721 0.353 Uiso 1 1 calc GR . . . .
C23 C 0.7549(14) 0.2119(14) 0.0494(9) 0.115(3) Uani 1 1 d . . . . .
N4 N 0.7271(17) 0.1934(15) 0.1158(8) 0.165(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.896(4) . ?
Cu1 O2 1.846(4) . ?
Cu1 N2 1.913(4) . ?
Cu1 N3 2.022(4) . ?
I1 C19 2.090(7) . ?
O1 C1 1.307(6) . ?
O3 C10 1.350(6) . ?
O3 C11 1.373(7) . ?
O2 C8 1.287(5) . ?
N2 N1 1.400(6) . ?
N2 C13 1.318(6) . ?
O4 C11 1.213(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.431(7) . ?
N1 C1 1.306(6) . ?
C1 C2 1.471(7) . ?
C16 C21 1.380(8) . ?
C16 C17 1.373(8) . ?
C12 C13 1.451(7) . ?
C12 C11 1.455(6) . ?
C12 C8 1.416(7) . ?
C13 C14 1.512(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.333(6) . ?
C9 C8 1.415(8) . ?
C10 C15 1.479(8) . ?
C2 C3 1.381(7) . ?
C2 C7 1.393(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.381(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(9) . ?
C19 C18 1.390(10) . ?
C19 C20 1.363(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.332(10) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.384(10) . ?
C6 H6 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.44(2) . ?
C23 N4 1.095(13) . ?

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 N2 83.26(16) . . ?
O1 Cu1 N3 91.61(16) . . ?
O2 Cu1 O1 176.24(16) . . ?
O2 Cu1 N2 94.00(16) . . ?
O2 Cu1 N3 91.41(16) . . ?
N2 Cu1 N3 171.65(19) . . ?
C1 O1 Cu1 109.3(3) . . ?
C10 O3 C11 124.1(4) . . ?
C8 O2 Cu1 128.1(3) . . ?
N1 N2 Cu1 112.8(3) . . ?
C13 N2 Cu1 128.7(4) . . ?
C13 N2 N1 118.4(4) . . ?
Cu1 N3 H3A 108.6 . . ?
Cu1 N3 H3B 108.6 . . ?
H3A N3 H3B 107.5 . . ?
C16 N3 Cu1 114.8(3) . . ?
C16 N3 H3A 108.6 . . ?
C16 N3 H3B 108.6 . . ?
C1 N1 N2 109.6(4) . . ?
O1 C1 C2 115.4(4) . . ?
N1 C1 O1 124.7(5) . . ?
N1 C1 C2 119.9(5) . . ?
C21 C16 N3 120.3(5) . . ?
C17 C16 N3 121.0(5) . . ?
C17 C16 C21 118.5(6) . . ?
C13 C12 C11 118.7(4) . . ?
C8 C12 C13 125.0(4) . . ?
C8 C12 C11 116.1(5) . . ?
N2 C13 C12 119.6(4) . . ?
N2 C13 C14 118.0(5) . . ?
C12 C13 C14 122.2(4) . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
O3 C10 C15 113.0(4) . . ?
C9 C10 O3 119.8(5) . . ?
C9 C10 C15 127.2(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C7 118.2(5) . . ?
C7 C2 C1 122.1(5) . . ?
O3 C11 C12 117.9(4) . . ?
O4 C11 O3 113.7(4) . . ?
O4 C11 C12 128.3(5) . . ?
O2 C8 C12 124.5(5) . . ?
O2 C8 C9 114.9(4) . . ?
C9 C8 C12 120.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 H21 119.5 . . ?
C16 C21 C20 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(6) . . ?
C6 C7 H7 119.6 . . ?
C18 C19 I1 118.8(6) . . ?
C20 C19 I1 120.9(6) . . ?
C20 C19 C18 120.2(7) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C17 C18 C19 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.2(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N4 C23 C22 179.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 N1 -4.5(6) . . . . ?
Cu1 O1 C1 C2 177.0(4) . . . . ?
Cu1 O2 C8 C12 -1.1(8) . . . . ?
Cu1 O2 C8 C9 178.8(4) . . . . ?
Cu1 N2 N1 C1 4.1(5) . . . . ?
Cu1 N2 C13 C12 -1.0(7) . . . . ?
Cu1 N2 C13 C14 174.4(4) . . . . ?
Cu1 N3 C16 C21 -91.9(5) . . . . ?
Cu1 N3 C16 C17 83.9(5) . . . . ?
I1 C19 C18 C17 178.1(4) . . . . ?
I1 C19 C20 C21 -177.6(4) . . . . ?
O1 C1 C2 C3 -4.1(7) . . . . ?
O1 C1 C2 C7 176.0(5) . . . . ?
N2 Cu1 O1 C1 5.0(3) . . . . ?
N2 Cu1 O2 C8 2.5(5) . . . . ?
N2 N1 C1 O1 0.3(7) . . . . ?
N2 N1 C1 C2 178.7(5) . . . . ?
N3 Cu1 O1 C1 -168.4(4) . . . . ?
N3 Cu1 O2 C8 176.2(5) . . . . ?
N3 C16 C21 C20 176.8(5) . . . . ?
N3 C16 C17 C18 -176.3(5) . . . . ?
N1 N2 C13 C12 -179.8(4) . . . . ?
N1 N2 C13 C14 -4.5(7) . . . . ?
N1 C1 C2 C3 177.4(5) . . . . ?
N1 C1 C2 C7 -2.6(8) . . . . ?
C1 C2 C3 C4 179.2(6) . . . . ?
C1 C2 C7 C6 -179.8(6) . . . . ?
C16 C21 C20 C19 -1.8(9) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C13 N2 N1 C1 -176.9(5) . . . . ?
C13 C12 C11 O3 -174.8(5) . . . . ?
C13 C12 C11 O4 5.9(9) . . . . ?
C13 C12 C8 O2 -2.4(9) . . . . ?
C13 C12 C8 C9 177.7(5) . . . . ?
C10 O3 C11 O4 172.7(5) . . . . ?
C10 O3 C11 C12 -6.8(8) . . . . ?
C10 C9 C8 O2 -179.0(5) . . . . ?
C10 C9 C8 C12 1.0(9) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C7 C6 C5 2.2(11) . . . . ?
C11 O3 C10 C9 1.3(8) . . . . ?
C11 O3 C10 C15 179.8(6) . . . . ?
C11 C12 C13 N2 -172.7(5) . . . . ?
C11 C12 C13 C14 12.2(8) . . . . ?
C11 C12 C8 O2 173.7(5) . . . . ?
C11 C12 C8 C9 -6.2(8) . . . . ?
C8 C12 C13 N2 3.3(8) . . . . ?
C8 C12 C13 C14 -171.8(5) . . . . ?
C8 C12 C11 O3 8.9(7) . . . . ?
C8 C12 C11 O4 -170.5(6) . . . . ?
C8 C9 C10 O3 1.8(9) . . . . ?
C8 C9 C10 C15 -176.5(6) . . . . ?
C21 C16 C17 C18 -0.4(7) . . . . ?
C17 C16 C21 C20 0.8(7) . . . . ?
C3 C2 C7 C6 0.2(9) . . . . ?
C3 C4 C5 C6 3.5(12) . . . . ?
C7 C2 C3 C4 -0.8(9) . . . . ?
C4 C5 C6 C7 -4.1(12) . . . . ?
C18 C19 C20 C21 2.2(10) . . . . ?
C20 C19 C18 C17 -1.8(10) . . . . ?


_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 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.600

####################################################################### 
# 
# 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-5c
_database_code_depnum_ccdc_archive 'CCDC 2052525'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_chemical_formula_moiety         'C21 H18 Br Cu N3 O4'
_chemical_formula_sum            'C21 H18 Br Cu N3 O4'
_chemical_compound_source        Synthesize
_chemical_formula_weight         519.84
_chemical_oxdiff_formula         'Cu C H N O Br '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   9.0332(3)
_cell_length_b                   9.2739(3)
_cell_length_c                   14.3155(4)
_cell_angle_alpha                98.566(2)
_cell_angle_beta                 98.464(2)
_cell_angle_gamma                115.332(3)
_cell_volume                     1041.57(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    152(5)
_cell_measurement_theta_max      27.3230
_cell_measurement_theta_min      3.3970
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.6574
_exptl_crystal_F_000             522.3375
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14784
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_environment      N~2~
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_diffrn_ambient_temperature      152(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9806
_diffrn_measured_fraction_theta_max 0.9225
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -52.00   0.50    9.14    --   -9.95 163.00  64.00   50
  2  ω    -49.00 -24.00   0.50    9.14    --   -9.95 117.00 -85.00   50
  3  ω     -1.00  24.00   0.50    9.14    --   10.22-117.00-172.00   50
  4  ω     43.00  80.00   0.50    9.14    --   10.22-163.00  37.00   74
  5  ω    -20.00   6.00   0.50    9.14    --   -9.95  57.00-120.00   52
  6  ω    -57.00  -4.00   0.50    9.14    --   -9.95 125.00-180.00  106
  7  ω    -23.00  46.00   0.50    9.14    --   -9.95  38.00 -60.00  138
  8  ω    -57.00 -14.00   0.50    9.14    --   -9.95 125.00   0.00   86
  9  ω    -33.00   1.00   0.50    9.14    --   10.22 117.00 -41.81   68
 10  ω    -15.00  74.00   0.50    9.14    --   10.22  77.00-180.00  178
 11  ω    -37.00 -12.00   0.50    9.14    --   10.22 125.00 -90.20   50
 12  ω    -48.00 -22.00   0.50    9.14    --   10.22 -57.00-150.00   52
 13  ω     14.00  40.00   0.50    9.14    --   10.22-125.00 150.00   52
 14  ω    -15.00  10.00   0.50    9.14    --   10.22 -57.00-150.00   50
 15  ω    -13.00  41.00   0.50    9.14    --   10.22 -99.00  30.00  108
 16  ω      1.00  57.00   0.50    9.14    --   10.22  38.00 150.00  112
 17  ω    -59.00  22.00   0.50    9.14    --   10.22 -19.00 -60.00  162
 18  ω    -54.00   3.00   0.50    9.14    --   10.22 -19.00  30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460352000
_diffrn_orient_matrix_UB_12      -0.0355082000
_diffrn_orient_matrix_UB_13      0.0336882000
_diffrn_orient_matrix_UB_21      0.0727435000
_diffrn_orient_matrix_UB_22      0.0478252000
_diffrn_orient_matrix_UB_23      0.0384699000
_diffrn_orient_matrix_UB_31      -0.0241146000
_diffrn_orient_matrix_UB_32      0.0635522000
_diffrn_orient_matrix_UB_33      0.0066254000
_diffrn_oxdiff_ac3_digest_frames 
;
013c747468dc842fdd6678ab95834d7e5500027dc1c
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0116f695376f318780a3af1733557ff2a05baa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3478
_reflns_number_total             4368
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.8383
_refine_diff_density_min         -0.7612
_refine_diff_density_rms         0.1057
_refine_ls_d_res_high            0.7721
_refine_ls_d_res_low             6.3761
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.0276
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0695
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C21(H21), C9(H9), C3(H3), C7(H7), C4(H4),
 C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cu1 Cu 0.73932(3) 0.40677(3) 0.551072(18) 0.02281(9) Uani 1.000000 .
Br1 Br 1.04348(4) 0.80638(3) 1.049426(17) 0.04342(10) Uani 1.000000 .
O1 O 0.75826(18) 0.52060(17) 0.44969(10) 0.0249(3) Uani 1.000000 .
O3 O 0.31964(18) -0.11691(17) 0.67347(11) 0.0267(3) Uani 1.000000 .
O2 O 0.70358(19) 0.29860(18) 0.65212(11) 0.0312(4) Uani 1.000000 .
O4 O 0.16638(19) -0.16870(18) 0.52928(11) 0.0351(4) Uani 1.000000 .
N2 N 0.5094(2) 0.2780(2) 0.47778(12) 0.0206(4) Uani 1.000000 .
N3 N 0.9837(2) 0.5540(2) 0.62114(12) 0.0225(4) Uani 1.000000 .
H3a H 1.0424(2) 0.4970(2) 0.61402(12) 0.0270(5) Uiso 1.000000 R
H3b H 1.0262(2) 0.6390(2) 0.59316(12) 0.0270(5) Uiso 1.000000 R
N1 N 0.4733(2) 0.3379(2) 0.39734(13) 0.0243(4) Uani 1.000000 .
C19 C 1.0322(3) 0.7311(3) 0.91631(15) 0.0246(5) Uani 1.000000 .
C1 C 0.6111(3) 0.4609(3) 0.39039(16) 0.0235(5) Uani 1.000000 .
C16 C 1.0064(2) 0.6162(2) 0.72229(15) 0.0201(5) Uani 1.000000 .
C12 C 0.4210(3) 0.0868(2) 0.57829(15) 0.0190(4) Uani 1.000000 .
C18 C 1.0593(3) 0.5972(3) 0.88830(16) 0.0260(5) Uani 1.000000 .
H18 H 1.0872(3) 0.5466(3) 0.93448(16) 0.0312(6) Uiso 1.000000 R
C13 C 0.3877(3) 0.1512(2) 0.49484(15) 0.0209(5) Uani 1.000000 .
C8 C 0.5729(3) 0.1695(3) 0.65247(16) 0.0232(5) Uani 1.000000 .
C11 C 0.2959(3) -0.0675(3) 0.58802(16) 0.0230(5) Uani 1.000000 .
C17 C 1.0446(3) 0.5391(3) 0.79132(16) 0.0247(5) Uani 1.000000 .
H17 H 1.0604(3) 0.4474(3) 0.77190(16) 0.0297(6) Uiso 1.000000 R
C20 C 0.9947(3) 0.8099(3) 0.84871(17) 0.0307(5) Uani 1.000000 .
H20 H 0.9777(3) 0.9008(3) 0.86818(17) 0.0368(7) Uiso 1.000000 R
C21 C 0.9829(3) 0.7521(3) 0.75225(16) 0.0274(5) Uani 1.000000 .
H21 H 0.9588(3) 0.8053(3) 0.70653(16) 0.0329(6) Uiso 1.000000 R
C10 C 0.4620(3) -0.0295(3) 0.74705(16) 0.0262(5) Uani 1.000000 .
C9 C 0.5851(3) 0.1065(3) 0.73717(17) 0.0292(5) Uani 1.000000 .
H9 H 0.6827(3) 0.1630(3) 0.78674(17) 0.0350(6) Uiso 1.000000 R
C2 C 0.6037(3) 0.5382(3) 0.30661(17) 0.0262(5) Uani 1.000000 .
C3 C 0.7411(3) 0.6821(3) 0.30528(18) 0.0308(6) Uani 1.000000 .
H3 H 0.8343(3) 0.7324(3) 0.35780(18) 0.0370(7) Uiso 1.000000 R
C15 C 0.4524(3) -0.1053(3) 0.83172(18) 0.0386(6) Uani 1.000000 .
H15a H 0.3630(13) -0.1022(17) 0.8595(7) 0.0579(9) Uiso 1.000000 GR
H15b H 0.4305(19) -0.2173(6) 0.8109(3) 0.0579(9) Uiso 1.000000 GR
H15c H 0.5573(7) -0.0455(12) 0.8796(5) 0.0579(9) Uiso 1.000000 GR
C7 C 0.4637(3) 0.4664(3) 0.22839(19) 0.0390(6) Uani 1.000000 .
H7 H 0.3695(3) 0.3709(3) 0.22856(19) 0.0468(8) Uiso 1.000000 R
C14 C 0.2154(3) 0.0766(3) 0.4290(2) 0.0423(7) Uani 1.000000 .
H14a H 0.2056(7) 0.1552(7) 0.3952(9) 0.0635(11) Uiso 1.000000 GR
H14b H 0.1980(8) -0.0189(11) 0.3828(7) 0.0635(11) Uiso 1.000000 GR
H14c H 0.1323(3) 0.0457(17) 0.4669(2) 0.0635(11) Uiso 1.000000 GR
C4 C 0.7402(4) 0.7517(3) 0.2257(2) 0.0410(7) Uani 1.000000 .
H4 H 0.8330(4) 0.8481(3) 0.2250(2) 0.0492(8) Uiso 1.000000 R
C6 C 0.4663(4) 0.5395(4) 0.1494(2) 0.0535(8) Uani 1.000000 .
H6 H 0.3729(4) 0.4919(4) 0.0971(2) 0.0642(9) Uiso 1.000000 R
C5 C 0.6026(4) 0.6785(4) 0.1481(2) 0.0479(8) Uani 1.000000 .
H5 H 0.6030(4) 0.7244(4) 0.0946(2) 0.0575(9) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9039(14) . ?
Cu1 O2 1.8698(15) . ?
Cu1 N2 1.9244(17) . ?
Cu1 N3 2.0262(17) . ?
Br1 C19 1.901(2) . ?
O1 C1 1.301(2) . ?
O3 C11 1.388(2) . ?
O3 C10 1.369(3) . ?
O2 C8 1.273(2) . ?
O4 C11 1.222(3) . ?
N2 N1 1.406(2) . ?
N2 C13 1.308(2) . ?
N3 H3a 0.9000 . ?
N3 H3b 0.9000 . ?
N3 C16 1.426(3) . ?
N1 C1 1.310(3) . ?
C19 C18 1.380(3) . ?
C19 C20 1.382(3) . ?
C1 C2 1.493(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.383(3) . ?
C12 C13 1.461(3) . ?
C12 C8 1.424(3) . ?
C12 C11 1.437(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(3) . ?
C13 C14 1.497(3) . ?
C8 C9 1.432(3) . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C10 C9 1.322(3) . ?
C10 C15 1.485(3) . ?
C9 H9 0.9300 . ?
C2 C3 1.385(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.400(3) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.354(4) . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 174.63(6) . . ?
N2 Cu1 O1 83.38(7) . . ?
N2 Cu1 O2 93.40(7) . . ?
N3 Cu1 O1 92.23(6) . . ?
N3 Cu1 O2 90.94(7) . . ?
N3 Cu1 N2 175.57(7) . . ?
C1 O1 Cu1 109.14(13) . . ?
C10 O3 C11 122.82(16) . . ?
C8 O2 Cu1 126.85(14) . . ?
N1 N2 Cu1 112.38(12) . . ?
C13 N2 Cu1 129.15(14) . . ?
C13 N2 N1 118.43(17) . . ?
H3a N3 Cu1 108.90(5) . . ?
H3b N3 Cu1 108.90(5) . . ?
H3b N3 H3a 107.7 . . ?
C16 N3 Cu1 113.38(12) . . ?
C16 N3 H3a 108.90(11) . . ?
C16 N3 H3b 108.90(10) . . ?
C1 N1 N2 109.50(17) . . ?
C18 C19 Br1 119.54(16) . . ?
C20 C19 Br1 119.58(16) . . ?
C20 C19 C18 120.9(2) . . ?
N1 C1 O1 125.38(19) . . ?
C2 C1 O1 115.96(18) . . ?
C2 C1 N1 118.64(19) . . ?
C17 C16 N3 121.40(18) . . ?
C21 C16 N3 119.48(18) . . ?
C21 C16 C17 119.1(2) . . ?
C8 C12 C13 123.41(18) . . ?
C11 C12 C13 119.57(18) . . ?
C11 C12 C8 117.03(18) . . ?
H18 C18 C19 120.31(13) . . ?
C17 C18 C19 119.38(19) . . ?
C17 C18 H18 120.31(12) . . ?
C12 C13 N2 119.73(18) . . ?
C14 C13 N2 119.00(19) . . ?
C14 C13 C12 121.26(18) . . ?
C12 C8 O2 126.19(19) . . ?
C9 C8 O2 114.77(19) . . ?
C9 C8 C12 119.04(19) . . ?
O4 C11 O3 112.24(18) . . ?
C12 C11 O3 118.88(19) . . ?
C12 C11 O4 128.9(2) . . ?
C18 C17 C16 120.54(19) . . ?
H17 C17 C16 119.73(12) . . ?
H17 C17 C18 119.73(12) . . ?
H20 C20 C19 120.42(13) . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.42(13) . . ?
C20 C21 C16 121.0(2) . . ?
H21 C21 C16 119.52(12) . . ?
H21 C21 C20 119.52(13) . . ?
C9 C10 O3 119.7(2) . . ?
C15 C10 O3 111.97(18) . . ?
C15 C10 C9 128.3(2) . . ?
C10 C9 C8 122.0(2) . . ?
H9 C9 C8 119.00(13) . . ?
H9 C9 C10 119.00(14) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 119.1(2) . . ?
H3 C3 C2 119.87(14) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.87(16) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H7 C7 C2 120.36(14) . . ?
C6 C7 C2 119.3(2) . . ?
C6 C7 H7 120.36(17) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H4 C4 C3 119.92(16) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.92(15) . . ?
H6 C6 C7 119.48(17) . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.48(17) . . ?
C6 C5 C4 120.1(2) . . ?
H5 C5 C4 119.96(15) . . ?
H5 C5 C6 119.96(17) . . ?


_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 2.401
_oxdiff_exptl_absorpt_empirical_full_min 0.678

####################################################################### 
# 
# 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-5f
_database_code_depnum_ccdc_archive 'CCDC 2052528'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;University
India
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H25 Cu N3 O4'
_chemical_formula_sum            'C28 H25 Cu N3 O4'
_chemical_compound_source        Synthesize
_chemical_formula_weight         531.05
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark blue'
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H N O Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5888(3)
_cell_length_b                   10.4392(4)
_cell_length_c                   27.4486(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.294(3)
_cell_angle_gamma                90
_cell_volume                     2459.07(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1530
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21387
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.317
_diffrn_reflns_theta_min         3.184
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  20.00   0.50   30.00    --   -9.79 -93.00 159.00   70
  2  ω    -40.00   2.00   0.50   30.00    --   -9.79  93.00 -88.00   84
  3  ω    -15.00  12.00   0.50   30.00    --   10.07  93.00 -88.00   54
  4  ω    -26.00  39.00   0.50   30.00    --   10.07 -93.00 159.00  130
  5  ω    -63.00 -25.00   0.50   30.00    --   -9.79 -57.00 -30.00   76
  6  ω    -80.00   2.00   0.50   30.00    --   -9.79 -19.00-150.00  164
  7  ω     -2.00  61.00   0.50   30.00    --   10.07  38.00 -90.00  126
  8  ω     21.00  46.00   0.50   30.00    --   10.07-125.00 150.00   50
  9  ω    -45.00  24.00   0.50   30.00    --   10.07 -38.00  60.00  138
 10  ω      3.00  40.00   0.50   30.00    --   10.07-125.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424107000
_diffrn_orient_matrix_UB_12      -0.0510288000
_diffrn_orient_matrix_UB_13      0.0112708000
_diffrn_orient_matrix_UB_21      -0.0697191000
_diffrn_orient_matrix_UB_22      -0.0361273000
_diffrn_orient_matrix_UB_23      0.0011339000
_diffrn_orient_matrix_UB_31      0.0134345000
_diffrn_orient_matrix_UB_32      -0.0265062000
_diffrn_orient_matrix_UB_33      -0.0232465000
_diffrn_oxdiff_ac3_digest_frames 
;
01af18ba6a43722a29ba74eb340639b60800025f8ba
;
_diffrn_oxdiff_ac3_digest_hkl    
;
010d3318f90d1647d571190dae290bb8b4e761
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3482
_reflns_number_total             5188
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.053
_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)+(0.1031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C18(H18), C24(H24), C3(H3), C22(H22), C6(H6), C28(H28),
 C4(H4), C5(H5), C19(H19), C25(H25), C20(H20), C27(H27), C26(H26), C21(H21)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.61206(5) 0.50482(3) 0.44679(2) 0.0386(2) Uani 1 1 d . . . . .
O2 O 0.6718(3) 0.4786(2) 0.51389(9) 0.0433(6) Uani 1 1 d . . . . .
O1 O 0.5193(3) 0.5647(2) 0.38662(7) 0.0452(6) Uani 1 1 d . . . . .
O3 O 1.0680(3) 0.6047(3) 0.58343(8) 0.0535(7) Uani 1 1 d . . . . .
O4 O 1.1110(3) 0.7545(3) 0.52992(9) 0.0580(7) Uani 1 1 d . . . . .
N3 N 0.5588(3) 0.3198(3) 0.44049(8) 0.0405(7) Uani 1 1 d . . . . .
H3A H 0.647589 0.275898 0.442960 0.049 Uiso 1 1 calc R . . . .
H3B H 0.503900 0.298611 0.466112 0.049 Uiso 1 1 calc R . . . .
N2 N 0.7087(3) 0.6701(3) 0.44697(9) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.6542(3) 0.7486(3) 0.40876(9) 0.0420(7) Uani 1 1 d . . . . .
C13 C 0.8115(4) 0.7194(3) 0.47847(11) 0.0377(8) Uani 1 1 d . . . . .
C12 C 0.8709(4) 0.6391(3) 0.51864(10) 0.0375(8) Uani 1 1 d . . . . .
C8 C 0.7936(4) 0.5295(3) 0.53514(12) 0.0385(8) Uani 1 1 d . . . . .
C1 C 0.5586(4) 0.6834(3) 0.37998(11) 0.0377(8) Uani 1 1 d . . . . .
C16 C 0.4711(4) 0.2733(3) 0.39618(11) 0.0379(8) Uani 1 1 d . . . . .
H16 H 0.393229 0.338658 0.387220 0.045 Uiso 1 1 calc R . . . .
C17 C 0.3845(4) 0.1498(3) 0.40443(11) 0.0414(8) Uani 1 1 d . . . . .
C23 C 0.5791(4) 0.2609(3) 0.35360(11) 0.0404(8) Uani 1 1 d . . . . .
C11 C 1.0182(4) 0.6739(4) 0.54218(11) 0.0452(9) Uani 1 1 d . . . . .
C10 C 0.9822(5) 0.5080(3) 0.60247(13) 0.0471(10) Uani 1 1 d . . . . .
C2 C 0.4873(4) 0.7517(3) 0.33729(11) 0.0411(8) Uani 1 1 d . . . . .
C9 C 0.8511(5) 0.4690(4) 0.57973(12) 0.0459(9) Uani 1 1 d . . . . .
H9 H 0.795301 0.401639 0.592721 0.055 Uiso 1 1 calc R . . . .
C7 C 0.5270(4) 0.8765(4) 0.32615(11) 0.0468(9) Uani 1 1 d . . . . .
H7 H 0.601192 0.918823 0.345835 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8568(4) 0.8560(4) 0.47470(13) 0.0521(9) Uani 1 1 d . . . . .
H14A H 0.942760 0.863762 0.453594 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.886901 0.888024 0.506484 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.770022 0.904664 0.461586 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.4460(5) 0.0519(4) 0.43325(13) 0.0524(9) Uani 1 1 d . . . . .
H18 H 0.542558 0.062990 0.449247 0.063 Uiso 1 1 calc R . . . .
C24 C 0.7075(4) 0.1830(4) 0.35515(12) 0.0530(10) Uani 1 1 d . . . . .
H24 H 0.734789 0.139563 0.383829 0.064 Uiso 1 1 calc R . . . .
C3 C 0.3768(5) 0.6909(4) 0.30745(13) 0.0558(10) Uani 1 1 d . . . . .
H3 H 0.348858 0.606910 0.314268 0.067 Uiso 1 1 calc R . . . .
C15 C 1.0565(5) 0.4570(5) 0.64818(13) 0.0631(11) Uani 1 1 d . . . . .
H15A H 1.160937 0.430207 0.642198 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.997698 0.385179 0.659228 0.095 Uiso 1 1 calc GR . . . .
H15C H 1.058973 0.522655 0.672692 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.2402(5) 0.1302(4) 0.38181(15) 0.0649(11) Uani 1 1 d . . . . .
H22 H 0.194930 0.194314 0.362445 0.078 Uiso 1 1 calc R . . . .
C6 C 0.4597(5) 0.9394(4) 0.28676(14) 0.0608(11) Uani 1 1 d . . . . .
H6 H 0.487592 1.023351 0.279865 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5427(5) 0.3258(4) 0.31071(12) 0.0627(11) Uani 1 1 d . . . . .
H28 H 0.457134 0.380474 0.308722 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3075(6) 0.7520(4) 0.26794(15) 0.0749(13) Uani 1 1 d . . . . .
H4 H 0.232736 0.710099 0.248368 0.090 Uiso 1 1 calc R . . . .
C5 C 0.3500(5) 0.8764(5) 0.25756(15) 0.0721(13) Uani 1 1 d . . . . .
H5 H 0.304189 0.918001 0.230657 0.087 Uiso 1 1 calc R . . . .
C19 C 0.3666(6) -0.0622(4) 0.43871(15) 0.0660(12) Uani 1 1 d . . . . .
H19 H 0.410119 -0.126784 0.458207 0.079 Uiso 1 1 calc R . . . .
C25 C 0.7973(5) 0.1676(5) 0.31493(15) 0.0732(13) Uani 1 1 d . . . . .
H25 H 0.884129 0.114334 0.316667 0.088 Uiso 1 1 calc R . . . .
C20 C 0.2248(7) -0.0801(5) 0.41560(19) 0.0803(15) Uani 1 1 d . . . . .
H20 H 0.171855 -0.157161 0.418905 0.096 Uiso 1 1 calc R . . . .
C27 C 0.6348(7) 0.3091(5) 0.27042(15) 0.0812(15) Uani 1 1 d . . . . .
H27 H 0.610082 0.352823 0.241628 0.097 Uiso 1 1 calc R . . . .
C26 C 0.7586(7) 0.2304(5) 0.27279(18) 0.0819(15) Uani 1 1 d . . . . .
H26 H 0.817952 0.218921 0.245533 0.098 Uiso 1 1 calc R . . . .
C21 C 0.1620(7) 0.0149(5) 0.3879(2) 0.0854(17) Uani 1 1 d . . . . .
H21 H 0.064544 0.003144 0.372507 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O2 1.912(2) . ?
Cu01 O1 1.910(2) . ?
Cu01 N3 1.991(3) . ?
Cu01 N2 1.915(3) . ?
O2 C8 1.292(4) . ?
O1 C1 1.299(4) . ?
O3 C11 1.396(4) . ?
O3 C10 1.366(4) . ?
O4 C11 1.216(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.486(4) . ?
N2 N1 1.397(4) . ?
N2 C13 1.316(4) . ?
N1 C1 1.308(4) . ?
C13 C12 1.460(4) . ?
C13 C14 1.483(5) . ?
C12 C8 1.406(5) . ?
C12 C11 1.444(5) . ?
C8 C9 1.447(5) . ?
C1 C2 1.483(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.511(5) . ?
C16 C23 1.526(4) . ?
C17 C18 1.384(5) . ?
C17 C22 1.380(5) . ?
C23 C24 1.370(5) . ?
C23 C28 1.383(5) . ?
C10 C9 1.329(5) . ?
C10 C15 1.483(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.383(5) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.373(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.396(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.364(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.350(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.343(7) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu01 N3 89.82(10) . . ?
O2 Cu01 N2 91.53(10) . . ?
O1 Cu01 O2 165.11(11) . . ?
O1 Cu01 N3 98.96(11) . . ?
O1 Cu01 N2 82.72(11) . . ?
N2 Cu01 N3 166.56(11) . . ?
C8 O2 Cu01 123.9(2) . . ?
C1 O1 Cu01 109.35(19) . . ?
C10 O3 C11 122.7(3) . . ?
Cu01 N3 H3A 107.4 . . ?
Cu01 N3 H3B 107.4 . . ?
H3A N3 H3B 106.9 . . ?
C16 N3 Cu01 119.7(2) . . ?
C16 N3 H3A 107.4 . . ?
C16 N3 H3B 107.4 . . ?
N1 N2 Cu01 113.2(2) . . ?
C13 N2 Cu01 129.3(2) . . ?
C13 N2 N1 117.4(3) . . ?
C1 N1 N2 109.3(3) . . ?
N2 C13 C12 118.5(3) . . ?
N2 C13 C14 120.1(3) . . ?
C12 C13 C14 121.3(3) . . ?
C8 C12 C13 123.7(3) . . ?
C8 C12 C11 118.5(3) . . ?
C11 C12 C13 117.8(3) . . ?
O2 C8 C12 125.0(3) . . ?
O2 C8 C9 116.4(3) . . ?
C12 C8 C9 118.6(3) . . ?
O1 C1 N1 124.9(3) . . ?
O1 C1 C2 117.9(3) . . ?
N1 C1 C2 117.1(3) . . ?
N3 C16 H16 107.3 . . ?
N3 C16 C17 113.1(2) . . ?
N3 C16 C23 110.6(3) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C23 111.1(3) . . ?
C23 C16 H16 107.3 . . ?
C18 C17 C16 122.5(3) . . ?
C22 C17 C16 119.9(3) . . ?
C22 C17 C18 117.6(4) . . ?
C24 C23 C16 122.7(3) . . ?
C24 C23 C28 118.1(3) . . ?
C28 C23 C16 119.1(3) . . ?
O3 C11 C12 117.9(3) . . ?
O4 C11 O3 113.6(3) . . ?
O4 C11 C12 128.5(3) . . ?
O3 C10 C15 111.6(3) . . ?
C9 C10 O3 120.4(3) . . ?
C9 C10 C15 128.0(4) . . ?
C7 C2 C1 122.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 118.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.1(4) . . ?
C5 C6 H6 120.4 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O2 C8 C12 21.2(5) . . . . ?
Cu01 O2 C8 C9 -160.0(2) . . . . ?
Cu01 O1 C1 N1 3.6(4) . . . . ?
Cu01 O1 C1 C2 -174.7(2) . . . . ?
Cu01 N3 C16 C17 -156.7(2) . . . . ?
Cu01 N3 C16 C23 78.0(3) . . . . ?
Cu01 N2 N1 C1 -5.3(3) . . . . ?
Cu01 N2 C13 C12 3.4(4) . . . . ?
Cu01 N2 C13 C14 -172.5(2) . . . . ?
O2 C8 C9 C10 175.0(3) . . . . ?
O1 C1 C2 C7 -177.3(3) . . . . ?
O1 C1 C2 C3 3.2(5) . . . . ?
O3 C10 C9 C8 -1.6(5) . . . . ?
N3 C16 C17 C18 -38.5(4) . . . . ?
N3 C16 C17 C22 143.1(3) . . . . ?
N3 C16 C23 C24 59.4(4) . . . . ?
N3 C16 C23 C28 -123.9(3) . . . . ?
N2 N1 C1 O1 1.1(4) . . . . ?
N2 N1 C1 C2 179.4(3) . . . . ?
N2 C13 C12 C8 -20.8(4) . . . . ?
N2 C13 C12 C11 158.4(3) . . . . ?
N1 N2 C13 C12 -179.8(3) . . . . ?
N1 N2 C13 C14 4.3(4) . . . . ?
N1 C1 C2 C7 4.2(5) . . . . ?
N1 C1 C2 C3 -175.3(3) . . . . ?
C13 N2 N1 C1 177.4(3) . . . . ?
C13 C12 C8 O2 8.0(5) . . . . ?
C13 C12 C8 C9 -170.7(3) . . . . ?
C13 C12 C11 O3 174.1(3) . . . . ?
C13 C12 C11 O4 -8.8(5) . . . . ?
C12 C8 C9 C10 -6.2(5) . . . . ?
C8 C12 C11 O3 -6.7(4) . . . . ?
C8 C12 C11 O4 170.4(3) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C16 C17 C18 C19 -177.6(3) . . . . ?
C16 C17 C22 C21 177.8(4) . . . . ?
C16 C23 C24 C25 175.8(4) . . . . ?
C16 C23 C28 C27 -175.9(4) . . . . ?
C17 C16 C23 C24 -67.1(4) . . . . ?
C17 C16 C23 C28 109.7(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C17 C22 C21 C20 -0.2(8) . . . . ?
C23 C16 C17 C18 86.5(4) . . . . ?
C23 C16 C17 C22 -91.8(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C23 C28 C27 C26 0.0(7) . . . . ?
C11 O3 C10 C9 5.3(5) . . . . ?
C11 O3 C10 C15 -175.9(3) . . . . ?
C11 C12 C8 O2 -171.2(3) . . . . ?
C11 C12 C8 C9 10.1(4) . . . . ?
C10 O3 C11 O4 -178.6(3) . . . . ?
C10 O3 C11 C12 -1.0(4) . . . . ?
C2 C7 C6 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C7 C6 C5 C4 0.5(7) . . . . ?
C14 C13 C12 C8 155.1(3) . . . . ?
C14 C13 C12 C11 -25.7(4) . . . . ?
C18 C17 C22 C21 -0.6(6) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C24 C23 C28 C27 1.0(6) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C15 C10 C9 C8 179.9(4) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
C28 C23 C24 C25 -1.0(6) . . . . ?
C28 C27 C26 C25 -1.1(8) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?


_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.766

