# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_exp_1057
_database_code_depnum_ccdc_archive 'CCDC 2074886'
loop_
_audit_author_name
_audit_author_address
'Eva Kovats'
;Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungary
Hungary
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C55 H36 Cu3 N15 O3), 0.5(Cl O4), 0.5(C H4 O)'
_chemical_formula_sum            'C28 H20.50 Cl0.50 Cu1.50 N7.50 O4'
_chemical_formula_weight         639.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu2 C18 N10 O4'
_chemical_oxdiff_usercomment     'PJ2021/1: Cu2Ind #1 ujra'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.4454(3)
_cell_length_b                   13.2667(4)
_cell_length_c                   16.8433(5)
_cell_angle_alpha                76.118(2)
_cell_angle_beta                 87.983(2)
_cell_angle_gamma                82.560(2)
_cell_volume                     2677.01(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      76.1560
_cell_measurement_theta_min      4.4650
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.307
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5908
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  36.00   1.00    1.00    --  -40.19  38.00 150.00  103
  2  ω    -74.00  39.00   1.00    1.00    --  -40.19  77.00-150.00  113
  3  ω   -116.00 -14.00   1.00    1.00    --  -40.19 -38.00 -30.00  102
  4  ω    -86.00  -6.00   1.00    1.00    --  -40.19 125.00-120.00   80
  5  ω      4.00  31.00   1.00    1.00    --   40.19  86.00  26.69   27
  6  ω     35.00 109.00   1.00    3.00    --  113.00-111.00-150.00   74
  7  ω     45.00  74.00   1.00    3.00    --  113.00-111.00-120.00   29
  8  ω     50.00 146.00   1.00    3.00    --  113.00 -77.00 -90.00   96
  9  ω     93.00 174.00   1.00    3.00    --  113.00  61.00 -60.00   81
 10  ω     75.00 109.00   1.00    3.00    --  113.00-111.00 -60.00   34
 11  ω    105.00 176.00   1.00    3.00    --  113.00 111.00   0.00   71
 12  ω     36.00  63.00   1.00    3.00    --  113.00-111.00 -60.00   27
 13  ω     83.00 109.00   1.00    3.00    --  113.00-111.00-120.00   26
 14  ω     35.00 107.00   1.00    3.00    --  113.00-111.00-180.00   72
 15  ω     84.00 170.00   1.00    3.00    --  113.00  61.00   0.00   86
 16  ω     84.00 177.00   1.00    3.00    --  113.00  55.00  58.57   93
 17  ω     59.00 109.00   1.00    3.00    --  113.00-111.00  90.00   50
 18  ω    104.00 178.00   1.00    3.00    --  113.00 111.00-120.00   74
 19  ω     37.00  78.00   1.00    3.00    --  113.00-111.00 120.00   41
 20  ω     84.00 109.00   1.00    3.00    --  113.00-111.00 120.00   25
 21  ω     83.00 170.00   1.00    3.00    --  113.00  61.00 -30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0859877000
_diffrn_orient_matrix_UB_12      0.0925276000
_diffrn_orient_matrix_UB_13      0.0059457000
_diffrn_orient_matrix_UB_21      0.0670700000
_diffrn_orient_matrix_UB_22      0.0241020000
_diffrn_orient_matrix_UB_23      0.0668137000
_diffrn_orient_matrix_UB_31      0.0607640000
_diffrn_orient_matrix_UB_32      0.0734312000
_diffrn_orient_matrix_UB_33      -0.0661625000
_diffrn_oxdiff_digest_frames     
;
01bc789f0f6c451dfdb48647a92c5614740139136dc
;
_diffrn_oxdiff_digest_hkl        
;
012eb0f8029f7853092feddbce87ae9e6c56d7
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9276
_reflns_number_total             10968
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_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     750
_refine_ls_number_reflns         10968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.9383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.13478(2) 0.41560(2) 0.30092(2) 0.01796(8) Uani 1 1 d . . . . .
Cu02 Cu 0.41977(3) 0.40715(3) 0.13265(2) 0.02308(8) Uani 1 1 d . . . . .
Cu03 Cu 0.37099(3) 0.11379(3) 0.33350(2) 0.02438(8) Uani 1 1 d . . . . .
Cl00 Cl 0.10428(4) 0.67019(4) 0.14577(3) 0.02359(11) Uani 1 1 d . . . . .
O1 O 0.25685(12) 0.39949(12) 0.22447(9) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.26411(12) 0.23911(12) 0.30582(9) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.39216(13) 0.27828(13) 0.21169(10) 0.0253(3) Uani 1 1 d . . . . .
O4 O 0.07110(14) 0.59359(13) 0.21640(10) 0.0275(3) Uani 1 1 d . . . . .
O5 O 0.24934(14) 0.02259(14) 0.43724(12) 0.0322(4) Uani 1 1 d . . . . .
H5 H 0.276286 -0.006091 0.481980 0.048 Uiso 1 1 calc GR . . . .
O6 O 0.21130(14) 0.69302(15) 0.15911(11) 0.0326(4) Uani 1 1 d . . . . .
O7 O 0.02883(15) 0.76453(15) 0.13635(12) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.04822(14) 0.36962(14) 0.39495(11) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.22534(14) 0.48313(14) 0.36489(11) 0.0202(3) Uani 1 1 d . . . . .
O8 O 0.10419(19) 0.62951(16) 0.07409(11) 0.0404(4) Uani 1 1 d . . . . .
N3 N -0.06472(15) 0.26521(16) 0.34191(11) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.42469(15) 0.16499(15) 0.42734(12) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.13789(15) 0.42879(15) 0.49706(11) 0.0213(4) Uani 1 1 d . . . . .
N6 N 0.03761(14) 0.36311(15) 0.23142(11) 0.0204(3) Uani 1 1 d . . . . .
N7 N 0.33665(16) 0.37022(17) 0.04444(12) 0.0286(4) Uani 1 1 d . . . . .
N8 N 0.41828(15) 0.54654(16) 0.07113(11) 0.0251(4) Uani 1 1 d . . . . .
N9 N 0.53577(15) 0.42823(17) 0.20650(11) 0.0264(4) Uani 1 1 d . . . . .
N10 N 0.52711(16) 0.61618(17) 0.15629(13) 0.0287(4) Uani 1 1 d . . . . .
N11 N 0.61262(16) 0.09127(17) 0.42241(13) 0.0323(5) Uani 1 1 d . . . . .
N12 N 0.30530(19) 0.04426(17) 0.25529(13) 0.0325(4) Uani 1 1 d . . . . .
N13 N 0.50623(17) 0.02852(16) 0.33178(13) 0.0303(4) Uani 1 1 d . . . . .
N14 N 0.30162(16) 0.54622(19) -0.04095(12) 0.0311(4) Uani 1 1 d . . . . .
N15 N 0.4652(2) -0.07348(18) 0.23721(14) 0.0413(6) Uani 1 1 d . . . . .
C1 C 0.30393(17) 0.30565(17) 0.24756(12) 0.0197(4) Uani 1 1 d . . . . .
C2 C -0.02895(16) 0.30305(17) 0.39860(13) 0.0201(4) Uani 1 1 d . . . . .
C3 C -0.06890(17) 0.27550(17) 0.48395(13) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.06564(17) 0.38229(17) 0.47211(12) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.21609(17) 0.47704(17) 0.44664(13) 0.0203(4) Uani 1 1 d . . . . .
C6 C -0.01263(17) 0.32597(16) 0.52874(13) 0.0197(4) Uani 1 1 d . . . . .
C7 C -0.14716(17) 0.21263(18) 0.51941(13) 0.0236(4) Uani 1 1 d . . . . .
H7 H -0.184438 0.178409 0.489082 0.028 Uiso 1 1 calc R . . . .
C8 C 0.46250(18) 0.62355(19) 0.09577(14) 0.0274(5) Uani 1 1 d . . . . .
C9 C -0.03442(17) 0.29466(18) 0.25975(13) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.30462(18) 0.53540(18) 0.32295(14) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.309009 0.542639 0.266672 0.028 Uiso 1 1 calc R . . . .
C11 C -0.11192(19) 0.25598(19) 0.64802(13) 0.0250(4) Uani 1 1 d . . . . .
H11 H -0.128146 0.249448 0.703207 0.030 Uiso 1 1 calc R . . . .
C12 C 0.29090(19) 0.51879(18) 0.48653(14) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.284949 0.512589 0.542642 0.031 Uiso 1 1 calc R . . . .
C13 C 0.05415(17) 0.39180(18) 0.14955(13) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.102428 0.440081 0.129900 0.028 Uiso 1 1 calc R . . . .
C14 C -0.16715(18) 0.20330(18) 0.60309(14) 0.0253(4) Uani 1 1 d . . . . .
H14 H -0.218254 0.161170 0.629224 0.030 Uiso 1 1 calc R . . . .
C15 C -0.03276(18) 0.31831(18) 0.61184(13) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.004671 0.352996 0.641700 0.028 Uiso 1 1 calc R . . . .
C16 C 0.52700(18) 0.14465(18) 0.45743(15) 0.0274(5) Uani 1 1 d . . . . .
C17 C 0.35902(18) 0.5896(2) 0.00033(14) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.37866(18) 0.57813(19) 0.35939(14) 0.0262(4) Uani 1 1 d . . . . .
H18 H 0.431962 0.612866 0.328354 0.031 Uiso 1 1 calc R . . . .
C19 C 0.00345(19) 0.3534(2) 0.09412(13) 0.0274(5) Uani 1 1 d . . . . .
H19 H 0.016245 0.376201 0.038344 0.033 Uiso 1 1 calc R . . . .
C20 C 0.56992(18) 0.5212(2) 0.20530(13) 0.0260(5) Uani 1 1 d . . . . .
C21 C 0.5992(2) 0.0421(2) 0.36593(16) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.3669(2) 0.24831(18) 0.53640(15) 0.0273(5) Uani 1 1 d . . . . .
H22 H 0.311240 0.282127 0.562399 0.033 Uiso 1 1 calc R . . . .
C23 C 0.34726(18) 0.21646(18) 0.46700(14) 0.0258(4) Uani 1 1 d . . . . .
H23 H 0.277294 0.230907 0.446089 0.031 Uiso 1 1 calc R . . . .
C24 C 0.28732(19) 0.4416(2) -0.02012(14) 0.0300(5) Uani 1 1 d . . . . .
C25 C 0.58789(19) 0.3409(2) 0.25677(15) 0.0309(5) Uani 1 1 d . . . . .
H25 H 0.563391 0.277113 0.258566 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5291(2) -0.0391(2) 0.28018(16) 0.0372(6) Uani 1 1 d . . . . .
C27 C 0.42952(19) 0.7246(2) 0.03703(15) 0.0313(5) Uani 1 1 d . . . . .
C28 C -0.0858(2) 0.2500(2) 0.20636(15) 0.0304(5) Uani 1 1 d . . . . .
H28 H -0.132299 0.200378 0.226940 0.036 Uiso 1 1 calc R . . . .
C29 C 0.36975(19) 0.7022(2) -0.02276(15) 0.0322(5) Uani 1 1 d . . . . .
C30 C 0.4718(2) 0.22878(19) 0.56680(15) 0.0302(5) Uani 1 1 d . . . . .
H30 H 0.487733 0.249823 0.613438 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3725(2) 0.5686(2) 0.44358(15) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.422596 0.595269 0.470058 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3212(2) 0.2684(2) 0.05438(16) 0.0343(5) Uani 1 1 d . . . . .
H32 H 0.357033 0.218861 0.096956 0.041 Uiso 1 1 calc R . . . .
C33 C 0.6571(2) 0.5263(2) 0.25517(15) 0.0330(5) Uani 1 1 d . . . . .
H33 H 0.678433 0.590925 0.255189 0.040 Uiso 1 1 calc R . . . .
C34 C 0.5518(2) 0.1780(2) 0.52706(16) 0.0320(5) Uani 1 1 d . . . . .
H34 H 0.622559 0.165557 0.546315 0.038 Uiso 1 1 calc R . . . .
C35 C 0.1996(2) 0.0752(2) 0.23642(18) 0.0371(6) Uani 1 1 d . . . . .
H35 H 0.165848 0.133731 0.252739 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3548(2) -0.0397(2) 0.22939(15) 0.0355(6) Uani 1 1 d . . . . .
C37 C 0.6915(2) -0.0165(2) 0.33048(18) 0.0424(8) Uani 1 1 d . . . . .
C38 C 0.7104(2) 0.4372(2) 0.30340(15) 0.0355(6) Uani 1 1 d . . . . .
H38 H 0.769557 0.440489 0.334543 0.043 Uiso 1 1 calc R . . . .
C39 C 0.6746(2) 0.3414(2) 0.30506(15) 0.0361(6) Uani 1 1 d . . . . .
H39 H 0.708308 0.279506 0.337888 0.043 Uiso 1 1 calc R . . . .
C40 C -0.0672(2) 0.2799(2) 0.12281(15) 0.0327(5) Uani 1 1 d . . . . .
H40 H -0.101492 0.251248 0.086793 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3302(2) 0.7802(2) -0.09023(17) 0.0414(7) Uani 1 1 d . . . . .
H41 H 0.290978 0.765557 -0.131163 0.050 Uiso 1 1 calc R . . . .
C42 C 0.4531(2) 0.8245(2) 0.03418(19) 0.0393(6) Uani 1 1 d . . . . .
H42 H 0.494312 0.838468 0.074381 0.047 Uiso 1 1 calc R . . . .
C43 C 0.2171(2) 0.4116(3) -0.07151(16) 0.0378(6) Uani 1 1 d . . . . .
H43 H 0.181780 0.461630 -0.114000 0.045 Uiso 1 1 calc R . . . .
C44 C 0.6482(3) -0.0693(2) 0.28106(17) 0.0439(8) Uani 1 1 d . . . . .
C45 C 0.2553(2) 0.2347(3) 0.00459(19) 0.0423(7) Uani 1 1 d . . . . .
H45 H 0.247428 0.164156 0.013265 0.051 Uiso 1 1 calc R . . . .
C46 C 0.1387(3) 0.0253(2) 0.19439(19) 0.0437(7) Uani 1 1 d . . . . .
H46 H 0.066547 0.050637 0.181860 0.052 Uiso 1 1 calc R . . . .
C47 C 0.2951(3) -0.0952(2) 0.18873(17) 0.0469(8) Uani 1 1 d . . . . .
H47 H 0.329174 -0.154356 0.173426 0.056 Uiso 1 1 calc R . . . .
C48 C 0.1388(2) 0.0633(2) 0.4480(2) 0.0421(7) Uani 1 1 d . . . . .
H48A H 0.107557 0.097822 0.395721 0.063 Uiso 1 1 calc GR . . . .
H48B H 0.136056 0.112483 0.481850 0.063 Uiso 1 1 calc GR . . . .
H48C H 0.098710 0.006978 0.473795 0.063 Uiso 1 1 calc GR . . . .
C49 C 0.1873(3) -0.0633(3) 0.17132(19) 0.0483(8) Uani 1 1 d . . . . .
H49 H 0.147933 -0.100338 0.144708 0.058 Uiso 1 1 calc R . . . .
C50 C 0.2005(2) 0.3086(3) -0.05914(18) 0.0440(7) Uani 1 1 d . . . . .
H50 H 0.153591 0.288387 -0.092560 0.053 Uiso 1 1 calc R . . . .
C51 C 0.3526(3) 0.8808(3) -0.0931(2) 0.0498(8) Uani 1 1 d . . . . .
H51 H 0.327156 0.934838 -0.137084 0.060 Uiso 1 1 calc R . . . .
C52 C 0.4116(3) 0.9037(3) -0.0326(2) 0.0502(8) Uani 1 1 d . . . . .
H52 H 0.423668 0.972406 -0.036337 0.060 Uiso 1 1 calc R . . . .
C53 C 0.8031(3) -0.0195(3) 0.3397(2) 0.0569(11) Uani 1 1 d . . . . .
H53 H 0.832501 0.018684 0.371361 0.068 Uiso 1 1 calc R . . . .
C54 C 0.8680(3) -0.0854(3) 0.2972(3) 0.0712(15) Uani 1 1 d . . . . .
H54 H 0.943000 -0.090592 0.301043 0.085 Uiso 1 1 calc R . . . .
C55 C 0.7129(3) -0.1349(3) 0.2406(2) 0.0591(11) Uani 1 1 d . . . . .
H55 H 0.682957 -0.172334 0.208565 0.071 Uiso 1 1 calc R . . . .
C56 C 0.8247(4) -0.1420(3) 0.2503(2) 0.0701(14) Uani 1 1 d . . . . .
H56 H 0.870753 -0.185600 0.224675 0.084 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 O1 1.9804(14) . ?
Cu01 N1 1.9045(17) . ?
Cu01 N2 2.0110(19) . ?
Cu01 N6 2.0066(19) . ?
Cu02 O3 1.9599(16) . ?
Cu02 N7 2.026(2) . ?
Cu02 N8 1.889(2) . ?
Cu02 N9 2.027(2) . ?
Cu03 O2 1.9620(15) . ?
Cu03 N4 2.028(2) . ?
Cu03 N12 2.027(2) . ?
Cu03 N13 1.906(2) . ?
Cl00 O4 1.4535(17) . ?
Cl00 O6 1.4404(18) . ?
Cl00 O7 1.4436(18) . ?
Cl00 O8 1.4358(19) . ?
O1 C1 1.280(3) . ?
O2 C1 1.285(3) . ?
O3 C1 1.288(3) . ?
O5 C48 1.434(3) . ?
N1 C2 1.377(3) . ?
N1 C4 1.378(3) . ?
N2 C5 1.361(3) . ?
N2 C10 1.359(3) . ?
N3 C2 1.296(3) . ?
N3 C9 1.397(3) . ?
N4 C16 1.357(3) . ?
N4 C23 1.358(3) . ?
N5 C4 1.288(3) . ?
N5 C5 1.386(3) . ?
N6 C9 1.352(3) . ?
N6 C13 1.356(3) . ?
N7 C24 1.363(3) . ?
N7 C32 1.359(4) . ?
N8 C8 1.373(3) . ?
N8 C17 1.385(3) . ?
N9 C20 1.351(3) . ?
N9 C25 1.361(3) . ?
N10 C8 1.298(3) . ?
N10 C20 1.383(3) . ?
N11 C16 1.395(3) . ?
N11 C21 1.302(4) . ?
N12 C35 1.351(4) . ?
N12 C36 1.360(3) . ?
N13 C21 1.361(4) . ?
N13 C26 1.390(4) . ?
N14 C17 1.288(4) . ?
N14 C24 1.381(4) . ?
N15 C26 1.287(5) . ?
N15 C36 1.390(4) . ?
C2 C3 1.481(3) . ?
C3 C6 1.382(3) . ?
C3 C7 1.390(3) . ?
C4 C6 1.483(3) . ?
C5 C12 1.408(3) . ?
C6 C15 1.395(3) . ?
C7 C14 1.401(3) . ?
C8 C27 1.481(3) . ?
C9 C28 1.400(3) . ?
C10 C18 1.374(3) . ?
C11 C14 1.396(4) . ?
C11 C15 1.397(3) . ?
C12 C31 1.373(3) . ?
C13 C19 1.372(3) . ?
C16 C34 1.405(4) . ?
C17 C29 1.472(4) . ?
C18 C31 1.393(3) . ?
C19 C40 1.387(4) . ?
C20 C33 1.413(3) . ?
C21 C37 1.491(3) . ?
C22 C23 1.374(4) . ?
C22 C30 1.390(4) . ?
C24 C43 1.408(4) . ?
C25 C39 1.375(4) . ?
C26 C44 1.485(4) . ?
C27 C29 1.382(4) . ?
C27 C42 1.384(4) . ?
C28 C40 1.387(3) . ?
C29 C41 1.396(3) . ?
C30 C34 1.374(4) . ?
C32 C45 1.378(4) . ?
C33 C38 1.368(4) . ?
C35 C46 1.381(4) . ?
C36 C47 1.408(5) . ?
C37 C44 1.372(5) . ?
C37 C53 1.398(5) . ?
C38 C39 1.395(4) . ?
C41 C51 1.388(5) . ?
C42 C52 1.403(4) . ?
C43 C50 1.373(5) . ?
C44 C55 1.391(4) . ?
C45 C50 1.397(5) . ?
C46 C49 1.385(5) . ?
C47 C49 1.373(5) . ?
C51 C52 1.389(6) . ?
C53 C54 1.417(5) . ?
C54 C56 1.378(7) . ?
C55 C56 1.396(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu01 N2 90.68(7) . . ?
O1 Cu01 N6 90.25(7) . . ?
N1 Cu01 O1 154.17(7) . . ?
N1 Cu01 N2 90.95(8) . . ?
N1 Cu01 N6 90.75(8) . . ?
N6 Cu01 N2 174.11(8) . . ?
O3 Cu02 N7 91.61(8) . . ?
O3 Cu02 N9 90.27(8) . . ?
N7 Cu02 N9 165.40(8) . . ?
N8 Cu02 O3 165.63(7) . . ?
N8 Cu02 N7 91.38(9) . . ?
N8 Cu02 N9 90.37(9) . . ?
O2 Cu03 N4 90.01(7) . . ?
O2 Cu03 N12 92.83(8) . . ?
N12 Cu03 N4 169.93(8) . . ?
N13 Cu03 O2 157.71(8) . . ?
N13 Cu03 N4 89.71(9) . . ?
N13 Cu03 N12 91.32(10) . . ?
O6 Cl00 O4 109.46(11) . . ?
O6 Cl00 O7 109.30(12) . . ?
O7 Cl00 O4 108.26(11) . . ?
O8 Cl00 O4 109.61(11) . . ?
O8 Cl00 O6 109.87(12) . . ?
O8 Cl00 O7 110.31(13) . . ?
C1 O1 Cu01 107.28(13) . . ?
C1 O2 Cu03 107.74(13) . . ?
C1 O3 Cu02 103.69(13) . . ?
C2 N1 Cu01 124.08(14) . . ?
C2 N1 C4 109.68(17) . . ?
C4 N1 Cu01 125.35(15) . . ?
C5 N2 Cu01 125.29(15) . . ?
C10 N2 Cu01 116.63(15) . . ?
C10 N2 C5 118.03(19) . . ?
C2 N3 C9 123.4(2) . . ?
C16 N4 Cu03 126.06(17) . . ?
C16 N4 C23 118.3(2) . . ?
C23 N4 Cu03 115.36(16) . . ?
C4 N5 C5 123.74(19) . . ?
C9 N6 Cu01 125.42(15) . . ?
C9 N6 C13 118.18(19) . . ?
C13 N6 Cu01 116.08(15) . . ?
C24 N7 Cu02 124.39(18) . . ?
C32 N7 Cu02 117.48(18) . . ?
C32 N7 C24 117.9(2) . . ?
C8 N8 Cu02 125.03(16) . . ?
C8 N8 C17 109.8(2) . . ?
C17 N8 Cu02 124.59(18) . . ?
C20 N9 Cu02 124.82(16) . . ?
C20 N9 C25 117.9(2) . . ?
C25 N9 Cu02 117.08(18) . . ?
C8 N10 C20 122.7(2) . . ?
C21 N11 C16 123.1(2) . . ?
C35 N12 Cu03 116.91(18) . . ?
C35 N12 C36 117.6(3) . . ?
C36 N12 Cu03 124.9(2) . . ?
C21 N13 Cu03 124.57(18) . . ?
C21 N13 C26 110.1(2) . . ?
C26 N13 Cu03 123.8(2) . . ?
C17 N14 C24 124.3(2) . . ?
C26 N15 C36 123.8(2) . . ?
O1 C1 O2 120.75(19) . . ?
O1 C1 O3 119.23(19) . . ?
O2 C1 O3 120.02(19) . . ?
N1 C2 C3 108.04(18) . . ?
N3 C2 N1 130.20(19) . . ?
N3 C2 C3 121.8(2) . . ?
C6 C3 C2 107.13(19) . . ?
C6 C3 C7 121.9(2) . . ?
C7 C3 C2 130.9(2) . . ?
N1 C4 C6 107.93(19) . . ?
N5 C4 N1 129.8(2) . . ?
N5 C4 C6 122.24(19) . . ?
N2 C5 N5 124.7(2) . . ?
N2 C5 C12 120.3(2) . . ?
N5 C5 C12 114.94(19) . . ?
C3 C6 C4 107.01(18) . . ?
C3 C6 C15 121.8(2) . . ?
C15 C6 C4 131.2(2) . . ?
C3 C7 C14 116.8(2) . . ?
N8 C8 C27 108.3(2) . . ?
N10 C8 N8 129.6(2) . . ?
N10 C8 C27 121.9(2) . . ?
N3 C9 C28 115.5(2) . . ?
N6 C9 N3 123.6(2) . . ?
N6 C9 C28 120.8(2) . . ?
N2 C10 C18 123.4(2) . . ?
C14 C11 C15 121.4(2) . . ?
C31 C12 C5 120.8(2) . . ?
N6 C13 C19 123.5(2) . . ?
C11 C14 C7 121.3(2) . . ?
C6 C15 C11 116.7(2) . . ?
N4 C16 N11 123.3(2) . . ?
N4 C16 C34 120.4(2) . . ?
N11 C16 C34 116.3(2) . . ?
N8 C17 C29 107.4(2) . . ?
N14 C17 N8 130.0(2) . . ?
N14 C17 C29 122.6(2) . . ?
C10 C18 C31 118.9(2) . . ?
C13 C19 C40 118.8(2) . . ?
N9 C20 N10 124.8(2) . . ?
N9 C20 C33 120.4(2) . . ?
N10 C20 C33 114.8(2) . . ?
N11 C21 N13 129.8(2) . . ?
N11 C21 C37 122.3(3) . . ?
N13 C21 C37 107.8(3) . . ?
C23 C22 C30 118.4(2) . . ?
N4 C23 C22 123.4(2) . . ?
N7 C24 N14 124.2(2) . . ?
N7 C24 C43 120.8(3) . . ?
N14 C24 C43 115.0(2) . . ?
N9 C25 C39 124.0(3) . . ?
N13 C26 C44 107.4(3) . . ?
N15 C26 N13 130.2(3) . . ?
N15 C26 C44 122.4(3) . . ?
C29 C27 C8 106.4(2) . . ?
C29 C27 C42 122.6(2) . . ?
C42 C27 C8 131.0(3) . . ?
C40 C28 C9 120.0(2) . . ?
C27 C29 C17 108.0(2) . . ?
C27 C29 C41 121.2(3) . . ?
C41 C29 C17 130.8(3) . . ?
C34 C30 C22 119.2(2) . . ?
C12 C31 C18 118.4(2) . . ?
N7 C32 C45 123.3(3) . . ?
C38 C33 C20 120.7(3) . . ?
C30 C34 C16 120.2(2) . . ?
N12 C35 C46 124.0(3) . . ?
N12 C36 N15 123.7(3) . . ?
N12 C36 C47 120.3(3) . . ?
N15 C36 C47 116.0(3) . . ?
C44 C37 C21 107.2(3) . . ?
C44 C37 C53 122.6(3) . . ?
C53 C37 C21 130.1(4) . . ?
C33 C38 C39 118.8(3) . . ?
C25 C39 C38 118.1(2) . . ?
C28 C40 C19 118.6(2) . . ?
C51 C41 C29 116.6(3) . . ?
C27 C42 C52 116.5(3) . . ?
C50 C43 C24 120.3(3) . . ?
C37 C44 C26 107.2(2) . . ?
C37 C44 C55 122.0(3) . . ?
C55 C44 C26 130.8(4) . . ?
C32 C45 C50 118.8(3) . . ?
C35 C46 C49 118.6(3) . . ?
C49 C47 C36 121.0(3) . . ?
C47 C49 C46 118.3(3) . . ?
C43 C50 C45 118.7(3) . . ?
C41 C51 C52 122.3(3) . . ?
C51 C52 C42 120.9(3) . . ?
C37 C53 C54 114.7(4) . . ?
C56 C54 C53 122.8(4) . . ?
C44 C55 C56 116.8(4) . . ?
C54 C56 C55 121.0(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 113.3 4.9 CH3OH
2 0.161 0.379 0.699 14.8 0.1 ?
3 0.839 0.621 0.301 14.8 0.1 ?

_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_exp_1061
_database_code_depnum_ccdc_archive 'CCDC 2074888'
loop_
_audit_author_name
_audit_author_address
'Eva Kovats'
;Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungary
Hungary
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cu N5 O, Cl O4, C H4 O'
_chemical_formula_sum            'C19 H18 Cl Cu N5 O6'
_chemical_formula_weight         511.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Cl N5 O6 C18 H20'
_chemical_oxdiff_usercomment     'PJ2021/2: Cu-ind-OH2 #1'
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                   7.8810(2)
_cell_length_b                   10.7847(3)
_cell_length_c                   12.0770(4)
_cell_angle_alpha                91.738(2)
_cell_angle_beta                 105.882(2)
_cell_angle_gamma                95.876(2)
_cell_volume                     980.28(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5700
_cell_measurement_theta_min      3.4960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.690
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5908
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  39.00   1.00    5.00    --   11.04 -57.00  60.00  100
  2  ω    -22.00  50.00   1.00    5.00    --   11.04 -93.00 -28.47   72
  3  ω    -17.00  84.00   1.00    5.00    --   11.04  57.00-150.00  101
  4  ω    -13.00  85.00   1.00    5.00    --   11.04  38.00  90.00   98
  5  ω    -42.00  15.00   1.00    5.00    --  -11.51 -77.00 -90.00   57
  6  ω    -44.00  21.00   1.00    5.00    --  -11.51  77.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473492000
_diffrn_orient_matrix_UB_12      -0.0517836000
_diffrn_orient_matrix_UB_13      0.0174558000
_diffrn_orient_matrix_UB_21      -0.0297220000
_diffrn_orient_matrix_UB_22      0.0407250000
_diffrn_orient_matrix_UB_23      0.0360927000
_diffrn_orient_matrix_UB_31      -0.0758167000
_diffrn_orient_matrix_UB_32      0.0068999000
_diffrn_orient_matrix_UB_33      -0.0462076000
_diffrn_oxdiff_digest_frames     
;
010a720b75f50a0e864ee4d446f9c37a6b00493cd7d
;
_diffrn_oxdiff_digest_hkl        
;
013642628c3d02a1395b9507cadefdf1c08de3
;
_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                3901
_reflns_number_total             4791
_reflns_odcompleteness_completeness 99.83
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.71232(4) 0.35144(3) 0.26475(2) 0.01518(10) Uani 1 1 d . . . . .
O1 O 0.7545(3) 0.50425(18) 0.36757(17) 0.0177(4) Uani 1 1 d . . . . .
H1A H 0.746(6) 0.504(4) 0.438(4) 0.072(14) Uiso 1 1 d . . . . .
H1B H 0.704(4) 0.553(3) 0.342(2) 0.014(8) Uiso 1 1 d . . . . .
N1 N 0.5512(3) 0.32352(18) -0.02215(16) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.7578(3) 0.45107(18) 0.13673(16) 0.0141(4) Uani 1 1 d . . . . .
N3 N 0.5696(3) 0.22661(18) 0.15687(16) 0.0144(4) Uani 1 1 d . . . . .
N4 N 0.7422(3) 0.23506(19) 0.39149(16) 0.0154(4) Uani 1 1 d . . . . .
N5 N 0.5146(3) 0.07155(19) 0.28673(17) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.4840(3) 0.1209(2) 0.1875(2) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.5051(3) 0.2372(2) 0.0406(2) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.8830(3) 0.5509(2) 0.1686(2) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.949(4) 0.565(3) 0.245(2) 0.019(7) Uiso 1 1 d . . . . .
C4 C 0.6773(3) 0.4252(2) 0.0227(2) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.3680(3) 0.1305(2) -0.0083(2) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.7184(3) 0.5051(2) -0.0584(2) 0.0154(5) Uani 1 1 d . . . . .
H6 H 0.666(3) 0.488(2) -0.133(2) 0.011(6) Uiso 1 1 d . . . . .
C7 C 0.9281(3) 0.6313(2) 0.0925(2) 0.0173(5) Uani 1 1 d . . . . .
H7 H 1.015(4) 0.701(3) 0.122(2) 0.016(7) Uiso 1 1 d . . . . .
C8 C 0.6522(3) 0.1192(2) 0.3818(2) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.8761(3) 0.2689(2) 0.4885(2) 0.0181(5) Uani 1 1 d . . . . .
H9 H 0.937102 0.348490 0.495445 0.022 Uiso 1 1 calc R . . . .
C10 C 0.8414(3) 0.6079(2) -0.0246(2) 0.0168(5) Uani 1 1 d . . . . .
H10 H 0.870(4) 0.659(3) -0.079(3) 0.029(8) Uiso 1 1 d . . . . .
C11 C 0.2707(3) 0.0926(2) -0.1205(2) 0.0174(5) Uani 1 1 d . . . . .
H11 H 0.285(4) 0.135(3) -0.181(2) 0.021(7) Uiso 1 1 d . . . . .
C12 C 0.1419(3) -0.0882(2) -0.0445(2) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.061(4) -0.160(3) -0.058(2) 0.018(7) Uiso 1 1 d . . . . .
C13 C 0.1567(3) -0.0192(2) -0.1370(2) 0.0190(5) Uani 1 1 d . . . . .
H13 H 0.095(4) -0.047(3) -0.212(2) 0.019(7) Uiso 1 1 d . . . . .
C14 C 0.2396(3) -0.0499(2) 0.0681(2) 0.0180(5) Uani 1 1 d . . . . .
H14 H 0.232(3) -0.092(2) 0.131(2) 0.010(6) Uiso 1 1 d . . . . .
C15 C 0.9264(4) 0.1913(3) 0.5773(2) 0.0230(6) Uani 1 1 d . . . . .
H15 H 1.021(4) 0.220(3) 0.639(3) 0.027(8) Uiso 1 1 d . . . . .
C16 C 0.3525(3) 0.0601(2) 0.0837(2) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.6974(4) 0.0374(3) 0.4709(2) 0.0224(6) Uani 1 1 d . . . . .
H17 H 0.637(4) -0.040(3) 0.462(2) 0.027(8) Uiso 1 1 d . . . . .
C18 C 0.8339(4) 0.0731(3) 0.5680(2) 0.0254(6) Uani 1 1 d . . . . .
H18 H 0.868(4) 0.018(3) 0.626(3) 0.026(8) Uiso 1 1 d . . . . .
Cl02 Cl 1.22218(8) 0.34631(6) 0.35214(5) 0.01730(14) Uani 1 1 d . . . . .
O2 O 1.0521(2) 0.30172(18) 0.27225(15) 0.0259(4) Uani 1 1 d . . . . .
O3 O 1.2651(3) 0.26355(18) 0.44390(15) 0.0278(4) Uani 1 1 d . . . . .
O4 O 1.2092(3) 0.46960(17) 0.39986(15) 0.0277(4) Uani 1 1 d . . . . .
O5 O 1.3559(2) 0.35621(19) 0.29208(16) 0.0271(4) Uani 1 1 d . . . . .
O6 O 0.5771(2) 0.68099(17) 0.26374(17) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.4395(4) 0.7246(3) 0.3061(2) 0.0229(6) Uani 1 1 d . . . . .
H19A H 0.328(4) 0.680(3) 0.268(3) 0.033(8) Uiso 1 1 d . . . . .
H19B H 0.474(4) 0.715(3) 0.388(3) 0.026(8) Uiso 1 1 d . . . . .
H19C H 0.431(4) 0.811(3) 0.293(3) 0.038(9) Uiso 1 1 d . . . . .
H6A H 0.549(4) 0.681(3) 0.203(2) 0.013(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O1 1.9764(18) . ?
Cu01 N2 1.9998(19) . ?
Cu01 N3 1.8859(19) . ?
Cu01 N4 1.988(2) . ?
N1 C2 1.302(3) . ?
N1 C4 1.390(3) . ?
N2 C3 1.353(3) . ?
N2 C4 1.356(3) . ?
N3 C1 1.377(3) . ?
N3 C2 1.369(3) . ?
N4 C8 1.357(3) . ?
N4 C9 1.355(3) . ?
N5 C1 1.298(3) . ?
N5 C8 1.388(3) . ?
C1 C16 1.475(3) . ?
C2 C5 1.482(3) . ?
C3 C7 1.374(3) . ?
C4 C6 1.405(3) . ?
C5 C11 1.388(3) . ?
C5 C16 1.390(3) . ?
C6 C10 1.368(3) . ?
C7 C10 1.395(3) . ?
C8 C17 1.405(4) . ?
C9 C15 1.378(4) . ?
C11 C13 1.402(3) . ?
C12 C13 1.386(4) . ?
C12 C14 1.393(4) . ?
C14 C16 1.383(3) . ?
C15 C18 1.388(4) . ?
C17 C18 1.370(4) . ?
Cl02 O2 1.4458(18) . ?
Cl02 O3 1.4338(18) . ?
Cl02 O4 1.4576(19) . ?
Cl02 O5 1.4314(19) . ?
O6 C19 1.432(3) . ?

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 Cu01 N2 91.03(8) . . ?
O1 Cu01 N4 94.89(8) . . ?
N3 Cu01 O1 154.28(9) . . ?
N3 Cu01 N2 90.47(8) . . ?
N3 Cu01 N4 91.74(8) . . ?
N4 Cu01 N2 161.45(8) . . ?
C2 N1 C4 123.5(2) . . ?
C3 N2 Cu01 115.96(15) . . ?
C3 N2 C4 118.4(2) . . ?
C4 N2 Cu01 125.66(16) . . ?
C1 N3 Cu01 123.43(16) . . ?
C2 N3 Cu01 126.17(16) . . ?
C2 N3 C1 109.09(19) . . ?
C8 N4 Cu01 124.26(16) . . ?
C9 N4 Cu01 116.95(16) . . ?
C9 N4 C8 118.3(2) . . ?
C1 N5 C8 122.9(2) . . ?
N3 C1 C16 108.8(2) . . ?
N5 C1 N3 128.9(2) . . ?
N5 C1 C16 122.1(2) . . ?
N1 C2 N3 128.4(2) . . ?
N1 C2 C5 122.8(2) . . ?
N3 C2 C5 108.8(2) . . ?
N2 C3 C7 123.8(2) . . ?
N1 C4 C6 115.8(2) . . ?
N2 C4 N1 124.4(2) . . ?
N2 C4 C6 119.9(2) . . ?
C11 C5 C2 132.3(2) . . ?
C11 C5 C16 121.1(2) . . ?
C16 C5 C2 106.5(2) . . ?
C10 C6 C4 121.1(2) . . ?
C3 C7 C10 118.1(2) . . ?
N4 C8 N5 124.5(2) . . ?
N4 C8 C17 120.3(2) . . ?
N5 C8 C17 115.2(2) . . ?
N4 C9 C15 123.4(2) . . ?
C6 C10 C7 118.7(2) . . ?
C5 C11 C13 117.2(2) . . ?
C13 C12 C14 121.6(2) . . ?
C12 C13 C11 121.1(2) . . ?
C16 C14 C12 117.1(2) . . ?
C9 C15 C18 118.5(2) . . ?
C5 C16 C1 106.7(2) . . ?
C14 C16 C1 131.2(2) . . ?
C14 C16 C5 121.9(2) . . ?
C18 C17 C8 120.5(2) . . ?
C17 C18 C15 119.1(2) . . ?
O2 Cl02 O4 107.94(12) . . ?
O3 Cl02 O2 110.13(11) . . ?
O3 Cl02 O4 109.27(11) . . ?
O5 Cl02 O2 109.56(11) . . ?
O5 Cl02 O3 110.71(12) . . ?
O5 Cl02 O4 109.18(12) . . ?

_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.846
