# 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_2019ncsx0501z
_database_code_depnum_ccdc_archive 'CCDC 2086033'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H33 Cl Cu N2 O2'
_chemical_formula_sum            'C24 H33 Cl Cu N2 O2'
_chemical_formula_weight         480.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H31 Cl Cu N2 O2 '
_chemical_oxdiff_usercomment     JD337
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2264(2)
_cell_length_b                   11.5091(3)
_cell_length_c                   35.7717(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4621.91(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1550
_cell_measurement_theta_min      2.5870
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       '(cut) plate'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            50406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  33.00   0.50   60.00    --  -20.40 -43.00-166.00  286
  2  ω    -58.00  69.00   0.50   60.00    --  -20.40  60.00-180.00  254
  3  ω   -110.00  17.00   0.50   60.00    --  -20.40 -60.00  30.00  254
  4  ω    -58.00  -8.00   0.50   60.00    --  -20.40  60.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020229000
_diffrn_orient_matrix_UB_12      -0.0001439000
_diffrn_orient_matrix_UB_13      -0.0198244000
_diffrn_orient_matrix_UB_21      0.0533103000
_diffrn_orient_matrix_UB_22      -0.0330424000
_diffrn_orient_matrix_UB_23      0.0005402000
_diffrn_orient_matrix_UB_31      -0.0338225000
_diffrn_orient_matrix_UB_32      -0.0520196000
_diffrn_orient_matrix_UB_33      -0.0002989000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5755
_reflns_number_total             7359
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.93
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.148
_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)+(0.0272P)²+4.2859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 O2-C20 \\sim O3-C24
 with sigma of 0.02
2. Others
 Sof(O3)=Sof(H3)=Sof(H20)=1-FVAR(1)
 Sof(O2)=Sof(H2)=Sof(H24)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
3.e Idealised tetrahedral OH refined with riding coordinates:
 O3(H3)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.57639(2) 0.62106(2) 0.52065(2) 0.01886(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66461(5) 0.46474(4) 0.49306(2) 0.02577(11) Uani 1 1 d . . . . .
O1 O 0.61337(16) 0.55969(14) 0.56784(4) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.6716(2) 0.97496(18) 0.42559(7) 0.0278(6) Uani 0.703(4) 1 d D . P A 1
H2 H 0.7229 0.9575 0.4417 0.042 Uiso 0.703(4) 1 calc R U P A 1
O3 O 0.6032(5) 0.5930(4) 0.39613(15) 0.0242(14) Uani 0.297(4) 1 d D . P A 2
H3 H 0.5552 0.5612 0.3813 0.036 Uiso 0.297(4) 1 calc R U P A 2
N1 N 0.50906(15) 0.76006(14) 0.54174(5) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.54937(14) 0.69946(14) 0.47059(5) 0.0183(3) Uani 1 1 d . . . . .
H2A H 0.5095 0.6421 0.4537 0.022 Uiso 1 1 calc R U . . .
C1 C 0.57654(18) 0.59402(18) 0.60071(6) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.61686(18) 0.53343(18) 0.63339(6) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.57169(18) 0.56703(18) 0.66752(6) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.5968 0.5250 0.6890 0.026 Uiso 1 1 calc R U . . .
C4 C 0.49027(17) 0.65994(18) 0.67300(6) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.45656(16) 0.72022(18) 0.64165(6) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.4030 0.7837 0.6442 0.023 Uiso 1 1 calc R U . . .
C6 C 0.49900(17) 0.69083(17) 0.60571(6) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.71694(18) 0.44195(19) 0.63021(6) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.6882(2) 0.34363(19) 0.60257(7) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.6150 0.3042 0.6104 0.042 Uiso 1 1 calc R U . . .
H8B H 0.7541 0.2878 0.6022 0.042 Uiso 1 1 calc R U . . .
H8C H 0.6771 0.3762 0.5775 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8304(2) 0.5046(2) 0.61722(8) 0.0345(6) Uani 1 1 d . . . . .
H9A H 0.8170 0.5387 0.5925 0.052 Uiso 1 1 calc R U . . .
H9B H 0.8962 0.4488 0.6158 0.052 Uiso 1 1 calc R U . . .
H9C H 0.8505 0.5661 0.6351 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7435(2) 0.3847(2) 0.66795(7) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.7713 0.4438 0.6857 0.056 Uiso 1 1 calc R U . . .
H10B H 0.8054 0.3255 0.6647 0.056 Uiso 1 1 calc R U . . .
H10C H 0.6709 0.3482 0.6776 0.056 Uiso 1 1 calc R U . . .
C11 C 0.45039(18) 0.6908(2) 0.71272(6) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.3722(2) 0.8000(2) 0.71363(7) 0.0320(5) Uani 1 1 d . . . . .
H12A H 0.4177 0.8664 0.7041 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3472 0.8155 0.7394 0.048 Uiso 1 1 calc R U . . .
H12C H 0.3017 0.7879 0.6979 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3808(2) 0.5893(2) 0.72957(7) 0.0372(6) Uani 1 1 d . . . . .
H13A H 0.3097 0.5742 0.7144 0.056 Uiso 1 1 calc R U . . .
H13B H 0.3568 0.6088 0.7552 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4312 0.5198 0.7299 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5605(2) 0.7167(3) 0.73714(7) 0.0369(6) Uani 1 1 d . . . . .
H14A H 0.6093 0.6464 0.7393 0.055 Uiso 1 1 calc R U . . .
H14B H 0.5346 0.7414 0.7621 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6076 0.7787 0.7255 0.055 Uiso 1 1 calc R U . . .
C15 C 0.47342(17) 0.77060(17) 0.57581(6) 0.0186(4) Uani 1 1 d . . . . .
H15 H 0.4262 0.8366 0.5817 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4920(2) 0.85328(17) 0.51431(6) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.5649 0.9013 0.5125 0.026 Uiso 1 1 calc R U . . .
H16B H 0.4251 0.9040 0.5220 0.026 Uiso 1 1 calc R U . . .
C17 C 0.46488(18) 0.79748(18) 0.47682(6) 0.0216(4) Uani 1 1 d . . . . .
H17A H 0.3819 0.7683 0.4766 0.026 Uiso 1 1 calc R U . . .
H17B H 0.4734 0.8556 0.4566 0.026 Uiso 1 1 calc R U . . .
C18 C 0.66461(17) 0.73403(18) 0.45272(6) 0.0196(4) Uani 1 1 d . . . . .
H18A H 0.7200 0.6672 0.4535 0.023 Uiso 1 1 calc R U . . .
H18B H 0.7007 0.7979 0.4674 0.023 Uiso 1 1 calc R U . . .
C19 C 0.65065(17) 0.77307(19) 0.41267(6) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.6597(2) 0.8887(2) 0.40183(6) 0.0279(5) Uani 1 1 d D . . . .
H20 H 0.6789 0.9463 0.4199 0.033 Uiso 0.297(4) 1 calc R U P A 2
C21 C 0.6410(2) 0.9210(2) 0.36486(7) 0.0389(6) Uani 1 1 d . . . . .
H21 H 0.6477 1.0002 0.3578 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6131(2) 0.8388(3) 0.33863(7) 0.0412(7) Uani 1 1 d . . . . .
H22 H 0.5988 0.8616 0.3135 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6054(2) 0.7232(3) 0.34841(7) 0.0403(7) Uani 1 1 d . . . . .
H23 H 0.5864 0.6662 0.3301 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6259(2) 0.6910(2) 0.38517(7) 0.0298(5) Uani 1 1 d D . . . .
H24 H 0.6229 0.6111 0.3918 0.036 Uiso 0.703(4) 1 calc R U P A 1


_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 Cl1 2.2786(5) . ?
Cu1 O1 1.8763(16) . ?
Cu1 N1 1.9235(17) . ?
Cu1 N2 2.0283(17) . ?
O1 C1 1.307(3) . ?
O2 H2 0.8400 . ?
O2 C20 1.314(3) . ?
O3 H3 0.8400 . ?
O3 C24 1.221(5) . ?
N1 C15 1.288(3) . ?
N1 C16 1.467(2) . ?
N2 H2A 1.0000 . ?
N2 C17 1.491(2) . ?
N2 C18 1.497(2) . ?
C1 C2 1.435(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.544(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.420(3) . ?
C4 C5 1.372(3) . ?
C4 C11 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 C15 1.438(3) . ?
C7 C8 1.537(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.531(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(3) . ?
C11 C13 1.529(3) . ?
C11 C14 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cl1 89.79(5) . . ?
O1 Cu1 N1 92.70(7) . . ?
O1 Cu1 N2 174.24(8) . . ?
N1 Cu1 Cl1 175.87(6) . . ?
N1 Cu1 N2 85.27(7) . . ?
N2 Cu1 Cl1 91.93(5) . . ?
C1 O1 Cu1 128.70(13) . . ?
C20 O2 H2 109.5 . . ?
C24 O3 H3 109.5 . . ?
C15 N1 Cu1 124.85(14) . . ?
C15 N1 C16 121.56(17) . . ?
C16 N1 Cu1 113.41(13) . . ?
Cu1 N2 H2A 107.8 . . ?
C17 N2 Cu1 107.44(12) . . ?
C17 N2 H2A 107.8 . . ?
C17 N2 C18 114.38(16) . . ?
C18 N2 Cu1 111.47(12) . . ?
C18 N2 H2A 107.8 . . ?
O1 C1 C2 119.09(18) . . ?
O1 C1 C6 122.84(19) . . ?
C6 C1 C2 118.06(19) . . ?
C1 C2 C7 120.06(19) . . ?
C3 C2 C1 118.02(18) . . ?
C3 C2 C7 121.65(19) . . ?
C2 C3 H3A 117.6 . . ?
C2 C3 C4 124.79(19) . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C11 119.39(18) . . ?
C5 C4 C3 116.44(19) . . ?
C5 C4 C11 124.10(19) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.02(19) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15 121.84(19) . . ?
C5 C6 C1 120.49(18) . . ?
C5 C6 C15 117.18(18) . . ?
C8 C7 C2 113.37(17) . . ?
C9 C7 C2 107.83(18) . . ?
C9 C7 C8 108.97(19) . . ?
C10 C7 C2 111.73(19) . . ?
C10 C7 C8 106.93(19) . . ?
C10 C7 C9 107.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 112.15(18) . . ?
C4 C11 C14 109.61(17) . . ?
C12 C11 C14 106.8(2) . . ?
C13 C11 C4 109.76(19) . . ?
C13 C11 C12 108.98(19) . . ?
C13 C11 C14 109.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 125.54(18) . . ?
N1 C15 H15 117.2 . . ?
C6 C15 H15 117.2 . . ?
N1 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
N1 C16 C17 107.94(16) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
N2 C17 C16 108.96(17) . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
N2 C18 C19 113.24(16) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 122.8(2) . . ?
C20 C19 C24 117.8(2) . . ?
C24 C19 C18 119.3(2) . . ?
O2 C20 C19 123.4(2) . . ?
O2 C20 C21 115.4(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
O3 C24 C19 116.2(3) . . ?
O3 C24 C23 121.1(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.2 . . ?

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 C2 -179.99(15) . . . . ?
Cu1 O1 C1 C6 -1.0(3) . . . . ?
Cu1 N1 C15 C6 13.4(3) . . . . ?
Cu1 N1 C16 C17 31.8(2) . . . . ?
Cu1 N2 C17 C16 37.13(18) . . . . ?
Cu1 N2 C18 C19 169.78(14) . . . . ?
Cl1 Cu1 O1 C1 -169.7(2) . . . . ?
O1 C1 C2 C3 -176.4(2) . . . . ?
O1 C1 C2 C7 9.4(3) . . . . ?
O1 C1 C6 C5 176.4(2) . . . . ?
O1 C1 C6 C15 -11.8(3) . . . . ?
O2 C20 C21 C22 -172.0(2) . . . . ?
N1 Cu1 O1 C1 13.6(2) . . . . ?
N1 C16 C17 N2 -45.0(2) . . . . ?
N2 C18 C19 C20 106.8(2) . . . . ?
N2 C18 C19 C24 -72.2(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C7 C8 -57.1(3) . . . . ?
C1 C2 C7 C9 63.6(3) . . . . ?
C1 C2 C7 C10 -178.0(2) . . . . ?
C1 C6 C15 N1 5.0(3) . . . . ?
C2 C1 C6 C5 -4.6(3) . . . . ?
C2 C1 C6 C15 167.19(19) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C11 -177.9(2) . . . . ?
C3 C2 C7 C8 129.0(2) . . . . ?
C3 C2 C7 C9 -110.3(2) . . . . ?
C3 C2 C7 C10 8.1(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C11 C12 174.57(19) . . . . ?
C3 C4 C11 C13 -64.1(2) . . . . ?
C3 C4 C11 C14 56.2(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C15 -170.26(18) . . . . ?
C5 C4 C11 C12 -2.3(3) . . . . ?
C5 C4 C11 C13 119.0(2) . . . . ?
C5 C4 C11 C14 -120.7(2) . . . . ?
C5 C6 C15 N1 177.10(19) . . . . ?
C6 C1 C2 C3 4.5(3) . . . . ?
C6 C1 C2 C7 -169.60(19) . . . . ?
C7 C2 C3 C4 172.10(19) . . . . ?
C11 C4 C5 C6 177.77(19) . . . . ?
C15 N1 C16 C17 -143.56(19) . . . . ?
C16 N1 C15 C6 -171.80(19) . . . . ?
C17 N2 C18 C19 -68.1(2) . . . . ?
C18 N2 C17 C16 -87.2(2) . . . . ?
C18 C19 C20 O2 -5.7(3) . . . . ?
C18 C19 C20 C21 -177.2(2) . . . . ?
C18 C19 C24 O3 8.2(4) . . . . ?
C18 C19 C24 C23 176.2(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 O3 -170.8(3) . . . . ?
C20 C19 C24 C23 -2.9(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 O3 169.2(4) . . . . ?
C22 C23 C24 C19 1.8(4) . . . . ?
C24 C19 C20 O2 173.4(2) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.323
####################################################################### 
# 
# 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_jd836
_database_code_depnum_ccdc_archive 'CCDC 2086036'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H38 Cu N2 O2'
_chemical_formula_sum            'C28 H38 Cu N2 O2'
_chemical_formula_weight         498.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu H C N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.1367(3)
_cell_length_b                   12.1270(3)
_cell_length_c                   28.2251(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.326(2)
_cell_angle_gamma                90
_cell_volume                     5158.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      70.6680
_cell_measurement_theta_min      3.9620
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17558
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.831
_diffrn_reflns_theta_min         4.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  62.00   1.00    7.50    --   37.91 -24.00 148.00   94
  2  ω     38.00  66.00   1.00    7.50    --   37.91  24.00 -47.00   28
  3  ω     97.00 127.00   1.00    7.50    --  107.00  24.00 -47.00   30
  4  ω     36.00  99.00   1.00    7.50    --  107.00 -24.00 148.00   63
  5  ω     52.00 110.00   1.00    7.50    --   37.91 178.00 120.00   58
  6  ω     21.00 102.00   1.00    7.50    --   37.91  57.00 -30.00   81
  7  ω     43.00  84.00   1.00    7.50    --  107.00-111.00 -90.00   41
  8  ω     92.00 174.00   1.00    7.50    --  107.00  45.00 -30.00   82
  9  ω     37.00  84.00   1.00    7.50    --  107.00-111.00 120.00   47
 10  ω     37.00  84.00   1.00    7.50    --  107.00-111.00-150.00   47
 11  ω    118.00 174.00   1.00    7.50    --  107.00  61.00-120.00   56
 12  ω     40.00 125.00   1.00    7.50    --  107.00 -61.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0582039000
_diffrn_orient_matrix_UB_12      0.0258088000
_diffrn_orient_matrix_UB_13      0.0464094000
_diffrn_orient_matrix_UB_21      0.0775909000
_diffrn_orient_matrix_UB_22      0.0305754000
_diffrn_orient_matrix_UB_23      -0.0291544000
_diffrn_orient_matrix_UB_31      -0.0321116000
_diffrn_orient_matrix_UB_32      0.1205145000
_diffrn_orient_matrix_UB_33      -0.0024973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6717
_reflns_number_total             9608
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.031
_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)+(0.0999P)²+7.2928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2071
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8), C13(H13), N3(H3A), C36(H36), C41(H41)
1.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B)
1.c Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
1.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C31(H31),
 C33(H33), C35(H35), C44(H44), C45(H45), C46(H46), C47(H47)
1.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_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 0.38288(4) 0.41582(5) 0.72838(2) 0.02333(17) Uani 1 1 d . . . . .
O1 O 0.39468(18) 0.4486(2) 0.66362(9) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.3756(2) 0.2645(2) 0.71166(10) 0.0320(7) Uani 1 1 d . . . . .
N1 N 0.4065(2) 0.5664(3) 0.74796(12) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.3546(2) 0.3903(3) 0.79534(12) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.4103 0.3668 0.8145 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4048(2) 0.5449(4) 0.64347(15) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.3950(2) 0.5536(3) 0.59290(15) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.4100(2) 0.6544(4) 0.57256(15) 0.0272(9) Uani 1 1 d . . . . .
H3 H 0.4058 0.6584 0.5388 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4313(3) 0.7525(4) 0.59849(16) 0.0292(9) Uani 1 1 d . . . . .
C5 C 0.4390(2) 0.7436(3) 0.64753(15) 0.0258(9) Uani 1 1 d . . . . .
H5 H 0.4540 0.8070 0.6663 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4250(2) 0.6417(3) 0.67036(14) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.4262(3) 0.6453(4) 0.72168(15) 0.0286(9) Uani 1 1 d . . . . .
H7 H 0.4432 0.7129 0.7369 0.034 Uiso 1 1 calc R . . . .
C8 C 0.4009(3) 0.5820(3) 0.80023(14) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.4587 0.5588 0.8173 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3802(3) 0.6984(4) 0.81616(15) 0.0279(9) Uani 1 1 d . . . . .
H9A H 0.3261 0.7255 0.7973 0.034 Uiso 1 1 calc R . . . .
H9B H 0.4299 0.7480 0.8101 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3660(3) 0.7014(4) 0.86907(15) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.4220 0.6814 0.8880 0.036 Uiso 1 1 calc R . . . .
H10B H 0.3499 0.7773 0.8780 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2931(3) 0.6223(4) 0.88056(16) 0.0322(10) Uani 1 1 d . . . . .
H11A H 0.2361 0.6454 0.8634 0.039 Uiso 1 1 calc R . . . .
H11B H 0.2865 0.6246 0.9151 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3149(3) 0.5049(4) 0.86609(15) 0.0297(9) Uani 1 1 d . . . . .
H12A H 0.2659 0.4549 0.8729 0.036 Uiso 1 1 calc R . . . .
H12B H 0.3696 0.4797 0.8850 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3283(3) 0.4997(3) 0.81318(14) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.2712 0.5214 0.7949 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2890(3) 0.3041(4) 0.79824(17) 0.0335(10) Uani 1 1 d . . . . .
H14A H 0.2353 0.3226 0.7770 0.040 Uiso 1 1 calc R . . . .
H14B H 0.2719 0.3000 0.8312 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3233(2) 0.1942(3) 0.78434(15) 0.0256(9) Uani 1 1 d . . . . .
C16 C 0.3118(3) 0.1015(4) 0.81224(15) 0.0287(9) Uani 1 1 d . . . . .
H16 H 0.2826 0.1095 0.8404 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3415(3) -0.0017(3) 0.80039(16) 0.0281(9) Uani 1 1 d . . . . .
H17 H 0.3311 -0.0641 0.8194 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3869(3) -0.0123(4) 0.76015(16) 0.0286(9) Uani 1 1 d . . . . .
H18 H 0.4105 -0.0820 0.7526 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3984(2) 0.0769(3) 0.73092(15) 0.0255(9) Uani 1 1 d . . . . .
H19 H 0.4283 0.0673 0.7031 0.031 Uiso 1 1 calc R . . . .
C20 C 0.3664(3) 0.1823(4) 0.74201(15) 0.0261(9) Uani 1 1 d . . . . .
C21 C 0.3642(3) 0.4535(4) 0.56185(14) 0.0266(9) Uani 1 1 d . . . . .
C22 C 0.2717(3) 0.4184(4) 0.57456(16) 0.0318(10) Uani 1 1 d . . . . .
H22A H 0.2755 0.3937 0.6077 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.2496 0.3580 0.5537 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.2309 0.4812 0.5704 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.3577(3) 0.4802(4) 0.50851(15) 0.0327(10) Uani 1 1 d . . . . .
H23A H 0.3155 0.5407 0.5016 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.3373 0.4148 0.4903 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.4162 0.5023 0.4996 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.4279(3) 0.3552(4) 0.57041(15) 0.0329(10) Uani 1 1 d . . . . .
H24A H 0.4868 0.3760 0.5618 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4055 0.2927 0.5508 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.4318 0.3344 0.6041 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.4464(3) 0.8595(4) 0.57156(16) 0.0341(10) Uani 1 1 d . . . . .
C26 C 0.3662(4) 0.8834(4) 0.53570(18) 0.0460(13) Uani 1 1 d . . . . .
H26A H 0.3595 0.8237 0.5122 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.3755 0.9533 0.5195 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.3125 0.8883 0.5525 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.5309(4) 0.8468(5) 0.5458(2) 0.0517(14) Uani 1 1 d . . . . .
H27A H 0.5811 0.8290 0.5690 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.5429 0.9159 0.5296 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.5226 0.7872 0.5223 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.4575(3) 0.9588(4) 0.60498(17) 0.0402(11) Uani 1 1 d . . . . .
H28A H 0.4054 0.9651 0.6230 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.4634 1.0261 0.5863 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.5108 0.9489 0.6271 0.060 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.61964(4) 0.49519(5) 0.76490(2) 0.02786(18) Uani 1 1 d . . . . .
O3 O 0.6277(2) 0.6456(2) 0.78117(11) 0.0329(7) Uani 1 1 d . . . . .
O4 O 0.60368(18) 0.4607(3) 0.82922(10) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.6473(2) 0.5232(3) 0.69726(13) 0.0305(8) Uani 1 1 d . . . . .
H3A H 0.5917 0.5493 0.6788 0.037 Uiso 1 1 calc R . . . .
N4 N 0.5960(2) 0.3451(3) 0.74306(13) 0.0320(8) Uani 1 1 d . . . . .
C29 C 0.5950(2) 0.3629(4) 0.84824(15) 0.0270(9) Uani 1 1 d . . . . .
C30 C 0.6048(2) 0.3507(4) 0.89929(15) 0.0302(10) Uani 1 1 d . . . . .
C31 C 0.5920(3) 0.2464(4) 0.91773(15) 0.0340(10) Uani 1 1 d . . . . .
H31 H 0.5976 0.2385 0.9514 0.041 Uiso 1 1 calc R . . . .
C32 C 0.5713(3) 0.1517(4) 0.89023(15) 0.0297(9) Uani 1 1 d . . . . .
C33 C 0.5633(3) 0.1641(4) 0.84191(15) 0.0292(9) Uani 1 1 d . . . . .
H33 H 0.5490 0.1017 0.8223 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5756(2) 0.2665(4) 0.82052(14) 0.0251(9) Uani 1 1 d . . . . .
C35 C 0.5754(3) 0.2657(4) 0.76953(15) 0.0295(9) Uani 1 1 d . . . . .
H35 H 0.5580 0.1987 0.7539 0.035 Uiso 1 1 calc R . . . .
C36 C 0.6014(3) 0.3317(4) 0.69127(15) 0.0270(9) Uani 1 1 d . . . . .
H36 H 0.5428 0.3533 0.6746 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6234(3) 0.2158(4) 0.67511(15) 0.0287(9) Uani 1 1 d . . . . .
H37A H 0.5759 0.1643 0.6827 0.034 Uiso 1 1 calc R . . . .
H37B H 0.6797 0.1910 0.6924 0.034 Uiso 1 1 calc R . . . .
C38 C 0.6320(3) 0.2140(4) 0.62152(15) 0.0304(9) Uani 1 1 d . . . . .
H38A H 0.6498 0.1392 0.6120 0.036 Uiso 1 1 calc R . . . .
H38B H 0.5737 0.2310 0.6042 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7003(3) 0.2974(4) 0.60795(18) 0.0411(12) Uani 1 1 d . . . . .
H39A H 0.7027 0.2966 0.5730 0.049 Uiso 1 1 calc R . . . .
H39B H 0.7597 0.2764 0.6230 0.049 Uiso 1 1 calc R . . . .
C40 C 0.6772(3) 0.4138(4) 0.62395(16) 0.0334(10) Uani 1 1 d . . . . .
H40A H 0.7235 0.4663 0.6157 0.040 Uiso 1 1 calc R . . . .
H40B H 0.6198 0.4372 0.6073 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6711(3) 0.4147(4) 0.67753(15) 0.0269(9) Uani 1 1 d . . . . .
H41 H 0.7301 0.3921 0.6935 0.032 Uiso 1 1 calc R . . . .
C42 C 0.7135(3) 0.6087(4) 0.69557(19) 0.0384(11) Uani 1 1 d . . . . .
H42A H 0.7316 0.6138 0.6628 0.046 Uiso 1 1 calc R . . . .
H42B H 0.7665 0.5885 0.7170 0.046 Uiso 1 1 calc R . . . .
C43 C 0.6805(3) 0.7184(4) 0.70997(17) 0.0310(9) Uani 1 1 d . . . . .
C44 C 0.6907(3) 0.8114(4) 0.68217(17) 0.0301(9) Uani 1 1 d . . . . .
H44 H 0.7185 0.8035 0.6535 0.036 Uiso 1 1 calc R . . . .
C45 C 0.6622(3) 0.9141(4) 0.69437(17) 0.0317(10) Uani 1 1 d . . . . .
H45 H 0.6721 0.9767 0.6754 0.038 Uiso 1 1 calc R . . . .
C46 C 0.6182(3) 0.9236(4) 0.73542(17) 0.0341(10) Uani 1 1 d . . . . .
H46 H 0.5959 0.9933 0.7440 0.041 Uiso 1 1 calc R . . . .
C47 C 0.6067(3) 0.8316(4) 0.76423(17) 0.0340(10) Uani 1 1 d . . . . .
H47 H 0.5766 0.8401 0.7921 0.041 Uiso 1 1 calc R . . . .
C48 C 0.6382(3) 0.7288(4) 0.75291(16) 0.0283(9) Uani 1 1 d . . . . .
C49 C 0.6332(3) 0.4490(4) 0.93137(15) 0.0325(10) Uani 1 1 d . . . . .
C50 C 0.7221(3) 0.4960(4) 0.91828(16) 0.0378(11) Uani 1 1 d . . . . .
H50A H 0.7674 0.4381 0.9215 0.057 Uiso 1 1 calc GR . . . .
H50B H 0.7401 0.5573 0.9396 0.057 Uiso 1 1 calc GR . . . .
H50C H 0.7154 0.5225 0.8853 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.6453(3) 0.4172(5) 0.98414(16) 0.0450(12) Uani 1 1 d . . . . .
H51A H 0.5886 0.3913 0.9942 0.068 Uiso 1 1 calc GR . . . .
H51B H 0.6655 0.4816 1.0031 0.068 Uiso 1 1 calc GR . . . .
H51C H 0.6895 0.3582 0.9888 0.068 Uiso 1 1 calc GR . . . .
C52 C 0.5637(3) 0.5410(5) 0.92605(17) 0.0440(13) Uani 1 1 d . . . . .
H52A H 0.5543 0.5634 0.8926 0.066 Uiso 1 1 calc R . . . .
H52B H 0.5845 0.6044 0.9455 0.066 Uiso 1 1 calc R . . . .
H52C H 0.5077 0.5141 0.9366 0.066 Uiso 1 1 calc R . . . .
C53 C 0.6311(3) 0.0197(4) 0.95435(16) 0.0369(11) Uani 1 1 d . . . . .
H53A H 0.6342 0.0810 0.9771 0.055 Uiso 1 1 calc R . . . .
H53B H 0.6877 0.0135 0.9403 0.055 Uiso 1 1 calc R . . . .
H53C H 0.6192 -0.0491 0.9709 0.055 Uiso 1 1 calc R . . . .
C54 C 0.5560(3) 0.0412(4) 0.91477(15) 0.0338(10) Uani 1 1 d . . . . .
C55 C 0.5537(3) -0.0553(4) 0.88054(17) 0.0417(12) Uani 1 1 d . . . . .
H55A H 0.5438 -0.1237 0.8978 0.062 Uiso 1 1 calc R . . . .
H55B H 0.6103 -0.0598 0.8664 0.062 Uiso 1 1 calc R . . . .
H55C H 0.5054 -0.0447 0.8553 0.062 Uiso 1 1 calc R . . . .
C56 C 0.4665(3) 0.0470(5) 0.93653(18) 0.0439(12) Uani 1 1 d . . . . .
H56A H 0.4672 0.1092 0.9588 0.066 Uiso 1 1 calc R . . . .
H56B H 0.4569 -0.0217 0.9536 0.066 Uiso 1 1 calc R . . . .
H56C H 0.4186 0.0573 0.9111 0.066 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 1.895(3) . ?
Cu1 O2 1.896(3) . ?
Cu1 N1 1.932(3) . ?
Cu1 N2 2.000(3) . ?
O1 C1 1.313(5) . ?
O2 C20 1.330(5) . ?
N1 C7 1.264(5) . ?
N1 C8 1.497(5) . ?
N2 C13 1.486(5) . ?
N2 C14 1.450(5) . ?
C1 C2 1.425(6) . ?
C1 C6 1.416(6) . ?
C2 C3 1.378(6) . ?
C2 C21 1.543(6) . ?
C3 C4 1.419(6) . ?
C4 C5 1.382(6) . ?
C4 C25 1.532(6) . ?
C5 C6 1.419(6) . ?
C6 C7 1.448(6) . ?
C8 C9 1.523(6) . ?
C8 C13 1.552(5) . ?
C9 C10 1.529(6) . ?
C10 C11 1.520(6) . ?
C11 C12 1.526(6) . ?
C12 C13 1.527(5) . ?
C14 C15 1.496(6) . ?
C15 C16 1.393(6) . ?
C15 C20 1.420(6) . ?
C16 C17 1.380(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.412(6) . ?
C21 C22 1.538(5) . ?
C21 C23 1.534(5) . ?
C21 C24 1.538(6) . ?
C25 C26 1.533(6) . ?
C25 C27 1.537(7) . ?
C25 C28 1.529(7) . ?
Cu2 O3 1.882(3) . ?
Cu2 O4 1.900(3) . ?
Cu2 N3 2.021(4) . ?
Cu2 N4 1.944(4) . ?
O3 C48 1.305(5) . ?
O4 C29 1.313(5) . ?
N3 C41 1.485(5) . ?
N3 C42 1.446(6) . ?
N4 C35 1.275(6) . ?
N4 C36 1.480(5) . ?
C29 C30 1.442(6) . ?
C29 C34 1.422(6) . ?
C30 C31 1.388(7) . ?
C30 C49 1.534(6) . ?
C31 C32 1.406(6) . ?
C32 C33 1.366(6) . ?
C32 C54 1.536(6) . ?
C33 C34 1.401(6) . ?
C34 C35 1.439(6) . ?
C36 C37 1.523(6) . ?
C36 C41 1.535(6) . ?
C37 C38 1.530(6) . ?
C38 C39 1.521(6) . ?
C39 C40 1.533(6) . ?
C40 C41 1.524(6) . ?
C42 C43 1.490(6) . ?
C43 C44 1.390(6) . ?
C43 C48 1.428(6) . ?
C44 C45 1.372(6) . ?
C45 C46 1.394(6) . ?
C46 C47 1.401(7) . ?
C47 C48 1.384(6) . ?
C49 C50 1.538(6) . ?
C49 C51 1.533(6) . ?
C49 C52 1.531(6) . ?
C53 C54 1.540(6) . ?
C54 C55 1.516(7) . ?
C54 C56 1.540(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 88.39(13) . . ?
O1 Cu1 N1 92.63(14) . . ?
O1 Cu1 N2 172.43(14) . . ?
O2 Cu1 N1 172.49(15) . . ?
O2 Cu1 N2 94.19(14) . . ?
N1 Cu1 N2 85.74(14) . . ?
C1 O1 Cu1 129.0(3) . . ?
C20 O2 Cu1 124.9(3) . . ?
C7 N1 Cu1 126.6(3) . . ?
C7 N1 C8 121.4(4) . . ?
C8 N1 Cu1 112.0(2) . . ?
C13 N2 Cu1 105.7(3) . . ?
C14 N2 Cu1 111.9(3) . . ?
C14 N2 C13 114.8(3) . . ?
O1 C1 C2 119.6(4) . . ?
O1 C1 C6 122.2(4) . . ?
C6 C1 C2 118.2(4) . . ?
C1 C2 C21 120.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C21 120.9(4) . . ?
C2 C3 C4 124.6(4) . . ?
C3 C4 C25 119.5(4) . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 C25 124.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 116.1(4) . . ?
N1 C7 C6 125.6(4) . . ?
N1 C8 C9 116.1(3) . . ?
N1 C8 C13 104.9(3) . . ?
C9 C8 C13 110.9(3) . . ?
C8 C9 C10 111.2(3) . . ?
C11 C10 C9 111.3(3) . . ?
C10 C11 C12 110.7(3) . . ?
C11 C12 C13 110.6(4) . . ?
N2 C13 C8 106.1(3) . . ?
N2 C13 C12 115.6(3) . . ?
C12 C13 C8 111.4(3) . . ?
N2 C14 C15 111.8(3) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 C20 119.0(4) . . ?
C20 C15 C14 120.6(4) . . ?
C17 C16 C15 122.3(4) . . ?
C16 C17 C18 118.6(4) . . ?
C19 C18 C17 121.1(4) . . ?
C18 C19 C20 120.7(4) . . ?
O2 C20 C15 123.3(4) . . ?
O2 C20 C19 118.5(4) . . ?
C19 C20 C15 118.2(4) . . ?
C22 C21 C2 108.6(3) . . ?
C23 C21 C2 112.3(4) . . ?
C23 C21 C22 108.1(3) . . ?
C23 C21 C24 107.4(3) . . ?
C24 C21 C2 111.6(3) . . ?
C24 C21 C22 108.6(4) . . ?
C4 C25 C26 110.0(4) . . ?
C4 C25 C27 108.6(4) . . ?
C26 C25 C27 110.4(4) . . ?
C28 C25 C4 112.0(4) . . ?
C28 C25 C26 107.1(4) . . ?
C28 C25 C27 108.8(4) . . ?
O3 Cu2 O4 89.51(13) . . ?
O3 Cu2 N3 93.06(14) . . ?
O3 Cu2 N4 172.09(15) . . ?
O4 Cu2 N3 174.53(14) . . ?
O4 Cu2 N4 93.48(15) . . ?
N4 Cu2 N3 84.60(16) . . ?
C48 O3 Cu2 127.5(3) . . ?
C29 O4 Cu2 128.0(3) . . ?
C41 N3 Cu2 106.5(3) . . ?
C42 N3 Cu2 110.9(3) . . ?
C42 N3 C41 115.5(3) . . ?
C35 N4 Cu2 124.7(3) . . ?
C35 N4 C36 122.3(4) . . ?
C36 N4 Cu2 113.0(3) . . ?
O4 C29 C30 119.8(4) . . ?
O4 C29 C34 122.7(4) . . ?
C34 C29 C30 117.5(4) . . ?
C29 C30 C49 120.5(4) . . ?
C31 C30 C29 117.6(4) . . ?
C31 C30 C49 121.9(4) . . ?
C30 C31 C32 124.7(4) . . ?
C31 C32 C54 120.0(4) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C54 122.9(4) . . ?
C32 C33 C34 121.7(4) . . ?
C29 C34 C35 122.5(4) . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 C35 115.9(4) . . ?
N4 C35 C34 127.1(4) . . ?
N4 C36 C37 115.5(3) . . ?
N4 C36 C41 106.2(3) . . ?
C37 C36 C41 110.8(3) . . ?
C36 C37 C38 110.5(3) . . ?
C39 C38 C37 111.2(4) . . ?
C38 C39 C40 111.0(4) . . ?
C41 C40 C39 109.6(4) . . ?
N3 C41 C36 106.8(3) . . ?
N3 C41 C40 114.7(4) . . ?
C40 C41 C36 110.6(3) . . ?
N3 C42 C43 112.4(4) . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 C48 119.3(4) . . ?
C48 C43 C42 119.9(4) . . ?
C45 C44 C43 122.7(4) . . ?
C44 C45 C46 118.0(4) . . ?
C45 C46 C47 120.7(4) . . ?
C48 C47 C46 121.3(4) . . ?
O3 C48 C43 122.7(4) . . ?
O3 C48 C47 119.5(4) . . ?
C47 C48 C43 117.8(4) . . ?
C30 C49 C50 110.4(4) . . ?
C51 C49 C30 112.3(4) . . ?
C51 C49 C50 107.4(4) . . ?
C52 C49 C30 110.9(4) . . ?
C52 C49 C50 108.4(4) . . ?
C52 C49 C51 107.3(4) . . ?
C32 C54 C53 110.1(4) . . ?
C32 C54 C56 108.3(4) . . ?
C55 C54 C32 112.4(4) . . ?
C55 C54 C53 107.7(4) . . ?
C55 C54 C56 108.7(4) . . ?
C56 C54 C53 109.6(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 2.486
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_jd447
_database_code_depnum_ccdc_archive 'CCDC 2086040'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '6(C21 H23 Cu F3 N2 O3), 5(C H4 O)'
_chemical_formula_sum            'C131 H158 Cu6 F18 N12 O23'
_chemical_formula_weight         2991.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   12.0183(9)
_cell_length_b                   14.9866(16)
_cell_length_c                   20.1854(14)
_cell_angle_alpha                104.492(8)
_cell_angle_beta                 103.593(6)
_cell_angle_gamma                102.304(8)
_cell_volume                     3275.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0660
_cell_measurement_theta_min      4.2690
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18274
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.520
_diffrn_reflns_theta_min         4.534
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             12116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.090
_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)+(0.0662P)²+15.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2543
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 O11-C94
 1.43 with sigma of 0.02
 C2-O12
 1.43 with sigma of 0.02
 O10-C91
 1.43 with sigma of 0.02
2. Others
 Fixed Sof: O12(0.5) H12A(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C12(H12), C17(H17), N3(H3), N4(H4), C41(H41), C46(H46),
 N5(H5), N6(H6A), C70(H70), C75(H75)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C19(H19A,H19B), C39(H39A,H39B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B), C68(H68A,H68B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C77(H77A,H77B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34),
 C36(H36), C37(H37), C51(H51), C52(H52), C53(H53), C54(H54), C63(H63), C65(H65),
  C66(H66), C80(H80), C81(H81), C82(H82), C83(H83)
3.d Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), C2(H2A,H2B,H2C)
3.e Idealised tetrahedral OH refined as rotating group:
 O10(H10), O11(H11), O12(H12A)
;
_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 0.02891(11) 0.62235(8) 0.05496(6) 0.0368(3) Uani 1 1 d . . . . .
F1 F -0.4504(8) 0.8641(6) -0.0963(5) 0.134(4) Uani 1 1 d . . . . .
F2 F -0.2796(9) 0.9604(5) -0.0768(5) 0.119(3) Uani 1 1 d . . . . .
F3 F -0.4097(6) 0.9179(5) -0.1783(4) 0.095(2) Uani 1 1 d . . . . .
O1 O -0.1248(5) 0.6456(4) 0.0441(3) 0.0395(13) Uani 1 1 d . . . . .
O2 O -0.0380(5) 0.5059(4) 0.0715(3) 0.0469(15) Uani 1 1 d . . . . .
O3 O -0.3229(6) 0.8140(5) -0.1507(4) 0.0612(18) Uani 1 1 d . . . . .
N1 N 0.0942(6) 0.7261(4) 0.0166(3) 0.0363(15) Uani 1 1 d . . . . .
H1 H 0.0808 0.6948 -0.0357 0.044 Uiso 1 1 calc R . . . .
N2 N 0.1988(6) 0.6324(4) 0.1028(3) 0.0360(15) Uani 1 1 d . . . . .
H2 H 0.2226 0.6754 0.1536 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0994(7) 0.7631(5) -0.0178(4) 0.0382(19) Uani 1 1 d . . . . .
C5 C -0.1700(7) 0.6886(6) -0.0015(4) 0.0383(19) Uani 1 1 d . . . . .
C6 C -0.2937(8) 0.6596(6) -0.0357(5) 0.046(2) Uani 1 1 d . . . . .
H6 H -0.3431 0.6099 -0.0253 0.055 Uiso 1 1 calc R . . . .
C7 C -0.3461(8) 0.7006(6) -0.0841(5) 0.047(2) Uani 1 1 d . . . . .
H7 H -0.4301 0.6799 -0.1065 0.056 Uiso 1 1 calc R . . . .
C8 C -0.2731(8) 0.7724(6) -0.0990(5) 0.048(2) Uani 1 1 d . . . . .
C9 C -0.1512(8) 0.8035(6) -0.0667(5) 0.041(2) Uani 1 1 d . . . . .
H9 H -0.1029 0.8529 -0.0780 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0312(7) 0.8014(6) 0.0219(4) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.0683 0.8508 0.0028 0.050 Uiso 1 1 calc R . . . .
H10B H 0.0417 0.8333 0.0732 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2728(7) 0.6799(5) 0.0640(4) 0.0380(19) Uani 1 1 d . . . . .
H12 H 0.2583 0.6323 0.0160 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4061(7) 0.7134(6) 0.1022(5) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.4342 0.6571 0.1067 0.050 Uiso 1 1 calc R . . . .
H13B H 0.4219 0.7572 0.1513 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4767(8) 0.7661(7) 0.0618(5) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.4697 0.7203 0.0151 0.061 Uiso 1 1 calc R . . . .
H14B H 0.5624 0.7917 0.0902 0.061 Uiso 1 1 calc R . . . .
C15 C 0.4277(8) 0.8494(6) 0.0489(5) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.4427 0.8986 0.0956 0.061 Uiso 1 1 calc R . . . .
H15B H 0.4701 0.8801 0.0202 0.061 Uiso 1 1 calc R . . . .
C16 C 0.2941(7) 0.8133(6) 0.0096(5) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.2794 0.7678 -0.0386 0.051 Uiso 1 1 calc R . . . .
H16B H 0.2642 0.8683 0.0033 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2268(7) 0.7631(6) 0.0517(4) 0.0374(18) Uani 1 1 d . . . . .
H17 H 0.2422 0.8109 0.0997 0.045 Uiso 1 1 calc R . . . .
C19 C 0.2188(8) 0.5391(5) 0.1040(4) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.3041 0.5502 0.1296 0.049 Uiso 1 1 calc R . . . .
H19B H 0.2023 0.4982 0.0540 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1424(8) 0.4851(5) 0.1397(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.0173(8) 0.4711(5) 0.1194(4) 0.041(2) Uani 1 1 d . . . . .
C22 C -0.0512(9) 0.4140(6) 0.1498(4) 0.047(2) Uani 1 1 d . . . . .
H22 H -0.1343 0.4077 0.1400 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0005(10) 0.3672(6) 0.1935(4) 0.052(2) Uani 1 1 d . . . . .
H23 H -0.0478 0.3277 0.2124 0.062 Uiso 1 1 calc R . . . .
C24 C 0.1208(10) 0.3769(6) 0.2103(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.1559 0.3433 0.2396 0.065 Uiso 1 1 calc R . . . .
C25 C 0.1894(8) 0.4359(5) 0.1838(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.2730 0.4435 0.1962 0.055 Uiso 1 1 calc R . . . .
C28 C -0.3662(12) 0.8868(10) -0.1261(8) 0.077(4) Uani 1 1 d . . . . .
Cu2 Cu 0.22098(10) 0.70040(7) 0.29901(6) 0.0350(3) Uani 1 1 d . . . . .
F4 F -0.1885(6) 1.0588(4) 0.1126(3) 0.0830(19) Uani 1 1 d . . . . .
F5 F -0.2128(5) 0.9063(4) 0.0865(3) 0.0709(16) Uani 1 1 d . . . . .
F6 F -0.0674(5) 0.9957(4) 0.0676(3) 0.0645(15) Uani 1 1 d . . . . .
O4 O 0.3835(5) 0.7031(4) 0.3079(3) 0.0405(13) Uani 1 1 d . . . . .
O5 O 0.2364(5) 0.7880(3) 0.2436(3) 0.0348(12) Uani 1 1 d . . . . .
O6 O -0.0635(6) 1.0107(4) 0.1809(3) 0.0558(17) Uani 1 1 d . . . . .
N3 N 0.0563(5) 0.7064(4) 0.2990(3) 0.0322(14) Uani 1 1 d . . . . .
H3 H 0.0645 0.7666 0.3374 0.039 Uiso 1 1 calc R . . . .
N4 N 0.1876(6) 0.5917(4) 0.3397(3) 0.0363(15) Uani 1 1 d . . . . .
H4 H 0.1547 0.5302 0.2986 0.044 Uiso 1 1 calc R . . . .
C33 C 0.0368(7) 0.8065(5) 0.2189(4) 0.0338(17) Uani 1 1 d . . . . .
C34 C -0.0354(8) 0.8629(6) 0.2025(4) 0.0392(19) Uani 1 1 d . . . . .
H34 H -0.1182 0.8412 0.1973 0.047 Uiso 1 1 calc R . . . .
C35 C 0.0100(8) 0.9502(5) 0.1936(4) 0.0371(19) Uani 1 1 d . . . . .
C36 C 0.1297(8) 0.9835(6) 0.2018(4) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.1615 1.0440 0.1964 0.049 Uiso 1 1 calc R . . . .
C37 C 0.2026(7) 0.9280(5) 0.2180(4) 0.0361(18) Uani 1 1 d . . . . .
H37 H 0.2851 0.9509 0.2229 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1604(7) 0.8387(5) 0.2276(4) 0.0336(17) Uani 1 1 d . . . . .
C39 C -0.0137(7) 0.7119(5) 0.2289(4) 0.0366(18) Uani 1 1 d . . . . .
H39A H -0.0982 0.7041 0.2276 0.044 Uiso 1 1 calc R . . . .
H39B H -0.0117 0.6587 0.1890 0.044 Uiso 1 1 calc R . . . .
C41 C -0.0032(7) 0.6236(5) 0.3183(4) 0.0361(18) Uani 1 1 d . . . . .
H41 H -0.0353 0.5660 0.2741 0.043 Uiso 1 1 calc R . . . .
C42 C -0.1080(7) 0.6387(6) 0.3468(4) 0.0391(19) Uani 1 1 d . . . . .
H42A H -0.0799 0.6982 0.3885 0.047 Uiso 1 1 calc R . . . .
H42B H -0.1712 0.6462 0.3090 0.047 Uiso 1 1 calc R . . . .
C43 C -0.1590(7) 0.5531(6) 0.3693(5) 0.045(2) Uani 1 1 d . . . . .
H43A H -0.2227 0.5658 0.3904 0.054 Uiso 1 1 calc R . . . .
H43B H -0.1956 0.4954 0.3262 0.054 Uiso 1 1 calc R . . . .
C44 C -0.0650(8) 0.5329(6) 0.4233(5) 0.046(2) Uani 1 1 d . . . . .
H44A H -0.1014 0.4747 0.4341 0.055 Uiso 1 1 calc R . . . .
H44B H -0.0342 0.5877 0.4685 0.055 Uiso 1 1 calc R . . . .
C45 C 0.0383(7) 0.5178(6) 0.3943(4) 0.0403(19) Uani 1 1 d . . . . .
H45A H 0.0090 0.4590 0.3520 0.048 Uiso 1 1 calc R . . . .
H45B H 0.1006 0.5084 0.4316 0.048 Uiso 1 1 calc R . . . .
C46 C 0.0931(7) 0.6039(5) 0.3727(4) 0.0318(17) Uani 1 1 d . . . . .
H46 H 0.1273 0.6619 0.4166 0.038 Uiso 1 1 calc R . . . .
C48 C 0.2996(7) 0.5868(6) 0.3882(4) 0.0404(19) Uani 1 1 d . . . . .
H48A H 0.2797 0.5364 0.4107 0.048 Uiso 1 1 calc R . . . .
H48B H 0.3384 0.6492 0.4270 0.048 Uiso 1 1 calc R . . . .
C49 C 0.3845(7) 0.5644(5) 0.3468(4) 0.0377(19) Uani 1 1 d . . . . .
C50 C 0.4190(7) 0.6233(5) 0.3065(4) 0.0368(18) Uani 1 1 d . . . . .
C51 C 0.4925(7) 0.5978(5) 0.2647(4) 0.0389(19) Uani 1 1 d . . . . .
H51 H 0.5143 0.6356 0.2359 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5336(8) 0.5188(6) 0.2649(5) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.5836 0.5030 0.2364 0.055 Uiso 1 1 calc R . . . .
C53 C 0.5028(9) 0.4626(6) 0.3061(5) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.5327 0.4089 0.3069 0.064 Uiso 1 1 calc R . . . .
C54 C 0.4280(7) 0.4850(6) 0.3464(5) 0.046(2) Uani 1 1 d . . . . .
H54 H 0.4058 0.4457 0.3742 0.055 Uiso 1 1 calc R . . . .
C57 C -0.1310(11) 0.9934(8) 0.1138(6) 0.064(3) Uani 1 1 d . . . . .
Cu3 Cu 0.47753(10) 0.83833(8) 0.42785(6) 0.0362(3) Uani 1 1 d . . . . .
F7 F 1.1167(5) 0.7434(4) 0.6839(3) 0.0766(19) Uani 1 1 d . . . . .
F8 F 1.0168(7) 0.8369(7) 0.7007(6) 0.175(5) Uani 1 1 d . . . . .
F9 F 1.0680(6) 0.8176(7) 0.6122(5) 0.143(4) Uani 1 1 d . . . . .
O7 O 0.3266(5) 0.8282(4) 0.4451(4) 0.0534(17) Uani 1 1 d . . . . .
O8 O 0.5108(5) 0.7730(4) 0.4966(3) 0.0396(13) Uani 1 1 d . . . . .
O9 O 0.9324(6) 0.7025(5) 0.6197(4) 0.074(2) Uani 1 1 d . . . . .
N5 N 0.4473(5) 0.9181(4) 0.3642(3) 0.0295(13) Uani 1 1 d . . . . .
H5 H 0.3884 0.8751 0.3172 0.035 Uiso 1 1 calc R . . . .
N6 N 0.6422(6) 0.8618(4) 0.4183(3) 0.0380(16) Uani 1 1 d . . . . .
H6A H 0.6958 0.9197 0.4591 0.046 Uiso 1 1 calc R . . . .
C62 C 0.7074(8) 0.7624(5) 0.4930(5) 0.042(2) Uani 1 1 d . . . . .
C63 C 0.8113(8) 0.7441(6) 0.5255(5) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.8713 0.7426 0.5022 0.056 Uiso 1 1 calc R . . . .
C64 C 0.8290(8) 0.7285(7) 0.5894(6) 0.056(3) Uani 1 1 d . . . . .
C65 C 0.7431(9) 0.7295(7) 0.6249(6) 0.066(3) Uani 1 1 d . . . . .
H65 H 0.7568 0.7191 0.6703 0.079 Uiso 1 1 calc R . . . .
C66 C 0.6365(8) 0.7459(7) 0.5930(5) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.5774 0.7470 0.6170 0.065 Uiso 1 1 calc R . . . .
C67 C 0.6156(8) 0.7607(5) 0.5259(5) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.6906(7) 0.7798(6) 0.4215(4) 0.041(2) Uani 1 1 d . . . . .
H68A H 0.7685 0.7921 0.4118 0.049 Uiso 1 1 calc R . . . .
H68B H 0.6354 0.7210 0.3834 0.049 Uiso 1 1 calc R . . . .
C70 C 0.5627(7) 0.9587(5) 0.3506(4) 0.0354(18) Uani 1 1 d . . . . .
H70 H 0.6099 1.0182 0.3918 0.042 Uiso 1 1 calc R . . . .
C71 C 0.5435(7) 0.9864(6) 0.2826(4) 0.043(2) Uani 1 1 d . . . . .
H71A H 0.5019 1.0370 0.2864 0.051 Uiso 1 1 calc R . . . .
H71B H 0.4924 0.9297 0.2411 0.051 Uiso 1 1 calc R . . . .
C72 C 0.6635(7) 1.0236(6) 0.2706(5) 0.045(2) Uani 1 1 d . . . . .
H72A H 0.6491 1.0366 0.2240 0.054 Uiso 1 1 calc R . . . .
H72B H 0.7102 1.0849 0.3090 0.054 Uiso 1 1 calc R . . . .
C73 C 0.7351(8) 0.9515(7) 0.2705(5) 0.050(2) Uani 1 1 d . . . . .
H73A H 0.8137 0.9794 0.2652 0.060 Uiso 1 1 calc R . . . .
H73B H 0.6924 0.8928 0.2288 0.060 Uiso 1 1 calc R . . . .
C74 C 0.7545(8) 0.9243(6) 0.3393(5) 0.046(2) Uani 1 1 d . . . . .
H74A H 0.8044 0.9814 0.3808 0.056 Uiso 1 1 calc R . . . .
H74B H 0.7970 0.8743 0.3362 0.056 Uiso 1 1 calc R . . . .
C75 C 0.6326(7) 0.8857(6) 0.3504(4) 0.0383(19) Uani 1 1 d . . . . .
H75 H 0.5857 0.8259 0.3094 0.046 Uiso 1 1 calc R . . . .
C77 C 0.3966(7) 0.9962(5) 0.3939(4) 0.0391(19) Uani 1 1 d . . . . .
H77A H 0.3834 1.0327 0.3597 0.047 Uiso 1 1 calc R . . . .
H77B H 0.4558 1.0411 0.4394 0.047 Uiso 1 1 calc R . . . .
C78 C 0.2794(7) 0.9595(5) 0.4085(4) 0.0316(17) Uani 1 1 d . . . . .
C79 C 0.2562(7) 0.8851(6) 0.4386(4) 0.0375(18) Uani 1 1 d . . . . .
C80 C 0.1555(7) 0.8708(5) 0.4621(4) 0.0357(18) Uani 1 1 d . . . . .
H80 H 0.1434 0.8253 0.4870 0.043 Uiso 1 1 calc R . . . .
C81 C 0.0721(7) 0.9214(6) 0.4501(4) 0.0397(19) Uani 1 1 d . . . . .
H81 H 0.0032 0.9092 0.4655 0.048 Uiso 1 1 calc R . . . .
C82 C 0.0903(7) 0.9895(6) 0.4155(5) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.0329 1.0231 0.4056 0.050 Uiso 1 1 calc R . . . .
C83 C 0.1939(8) 1.0081(5) 0.3954(4) 0.0401(19) Uani 1 1 d . . . . .
H83 H 0.2068 1.0555 0.3722 0.048 Uiso 1 1 calc R . . . .
C86 C 1.0315(9) 0.7721(7) 0.6526(6) 0.055(3) Uani 1 1 d . . . . .
O10 O 0.3694(10) 0.7965(5) 0.5924(4) 0.097(3) Uani 1 1 d D . . . .
H10 H 0.3774 0.7989 0.5526 0.145 Uiso 1 1 calc GR . . . .
C91 C 0.3116(10) 0.7018(7) 0.5860(6) 0.075(3) Uani 1 1 d D . . . .
H91A H 0.2329 0.6802 0.5497 0.113 Uiso 1 1 calc GR . . . .
H91B H 0.3017 0.6991 0.6324 0.113 Uiso 1 1 calc GR . . . .
H91C H 0.3597 0.6597 0.5715 0.113 Uiso 1 1 calc GR . . . .
O11 O -0.2706(11) 0.5294(8) 0.1000(7) 0.131(4) Uani 1 1 d D . . . .
H11 H -0.2625 0.4992 0.1298 0.196 Uiso 1 1 calc GR . . . .
C94 C -0.3390(13) 0.5844(12) 0.1136(7) 0.113(6) Uani 1 1 d D . . . .
H94A H -0.4215 0.5512 0.0829 0.170 Uiso 1 1 calc GR . . . .
H94B H -0.3106 0.6448 0.1040 0.170 Uiso 1 1 calc GR . . . .
H94C H -0.3362 0.5984 0.1642 0.170 Uiso 1 1 calc GR . . . .
O12 O -0.357(2) 0.3646(18) 0.1341(17) 0.174(12) Uani 0.5 1 d D . P . .
H12A H -0.3503 0.4229 0.1535 0.262 Uiso 0.5 1 calc GR . P . .
C2 C -0.318(3) 0.323(2) 0.1882(15) 0.129(12) Uani 0.5 1 d D . P . .
H2A H -0.2445 0.3670 0.2241 0.194 Uiso 0.5 1 calc GR . P . .
H2B H -0.3038 0.2619 0.1662 0.194 Uiso 0.5 1 calc GR . P . .
H2C H -0.3805 0.3104 0.2115 0.194 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.925(5) . ?
Cu1 O2 1.903(5) . ?
Cu1 N1 2.000(6) . ?
Cu1 N2 1.999(6) . ?
F1 C28 1.320(13) . ?
F2 C28 1.329(14) . ?
F3 C28 1.301(12) . ?
O1 C5 1.330(9) . ?
O2 C21 1.321(9) . ?
O3 C8 1.425(10) . ?
O3 C28 1.341(13) . ?
N1 H1 1.0000 . ?
N1 C10 1.484(9) . ?
N1 C17 1.499(10) . ?
N2 H2 1.0000 . ?
N2 C12 1.499(10) . ?
N2 C19 1.473(9) . ?
C4 C5 1.409(11) . ?
C4 C9 1.378(11) . ?
C4 C10 1.493(11) . ?
C5 C6 1.403(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(11) . ?
C8 C9 1.376(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.516(10) . ?
C12 C17 1.519(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.541(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.542(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(11) . ?
C17 H17 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(11) . ?
C20 C21 1.416(12) . ?
C20 C25 1.387(10) . ?
C21 C22 1.410(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(12) . ?
C25 H25 0.9500 . ?
Cu2 O4 1.909(5) . ?
Cu2 O5 1.934(5) . ?
Cu2 N3 2.000(6) . ?
Cu2 N4 2.009(6) . ?
F4 C57 1.316(10) . ?
F5 C57 1.346(12) . ?
F6 C57 1.340(11) . ?
O4 C50 1.350(8) . ?
O5 C38 1.339(9) . ?
O6 C35 1.421(9) . ?
O6 C57 1.333(12) . ?
N3 H3 1.0000 . ?
N3 C39 1.499(9) . ?
N3 C41 1.483(9) . ?
N4 H4 1.0000 . ?
N4 C46 1.467(9) . ?
N4 C48 1.495(9) . ?
C33 C34 1.376(10) . ?
C33 C38 1.414(10) . ?
C33 C39 1.502(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C35 C36 1.374(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.538(10) . ?
C41 C46 1.531(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.526(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.530(10) . ?
C46 H46 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.502(11) . ?
C49 C50 1.406(11) . ?
C49 C54 1.397(10) . ?
C50 C51 1.403(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(12) . ?
C54 H54 0.9500 . ?
Cu3 O7 1.907(6) . ?
Cu3 O8 1.906(5) . ?
Cu3 N5 1.987(6) . ?
Cu3 N6 1.998(6) . ?
F7 C86 1.286(10) . ?
F8 C86 1.264(12) . ?
F9 C86 1.281(11) . ?
O7 C79 1.331(9) . ?
O8 C67 1.331(9) . ?
O9 C64 1.427(10) . ?
O9 C86 1.304(11) . ?
N5 H5 1.0000 . ?
N5 C70 1.508(9) . ?
N5 C77 1.491(8) . ?
N6 H6A 1.0000 . ?
N6 C68 1.475(9) . ?
N6 C75 1.487(10) . ?
C62 C63 1.385(11) . ?
C62 C67 1.415(12) . ?
C62 C68 1.503(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.345(12) . ?
C64 C65 1.389(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C70 H70 1.0000 . ?
C70 C71 1.511(10) . ?
C70 C75 1.515(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.530(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.518(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.524(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(11) . ?
C75 H75 1.0000 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.522(10) . ?
C78 C79 1.407(10) . ?
C78 C83 1.394(10) . ?
C79 C80 1.395(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.393(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(11) . ?
C83 H83 0.9500 . ?
O10 H10 0.8400 . ?
O10 C91 1.400(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C94 1.308(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C2 1.425(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 94.9(2) . . ?
O1 Cu1 N2 158.3(2) . . ?
O2 Cu1 O1 87.6(2) . . ?
O2 Cu1 N1 167.7(3) . . ?
O2 Cu1 N2 95.5(2) . . ?
N2 Cu1 N1 86.7(3) . . ?
C5 O1 Cu1 123.5(5) . . ?
C21 O2 Cu1 125.3(5) . . ?
C28 O3 C8 115.8(8) . . ?
Cu1 N1 H1 106.9 . . ?
C10 N1 Cu1 113.0(5) . . ?
C10 N1 H1 106.9 . . ?
C10 N1 C17 114.6(6) . . ?
C17 N1 Cu1 108.2(4) . . ?
C17 N1 H1 106.9 . . ?
Cu1 N2 H2 108.3 . . ?
C12 N2 Cu1 106.6(5) . . ?
C12 N2 H2 108.3 . . ?
C19 N2 Cu1 113.5(5) . . ?
C19 N2 H2 108.3 . . ?
C19 N2 C12 111.6(6) . . ?
C5 C4 C10 118.9(7) . . ?
C9 C4 C5 120.5(8) . . ?
C9 C4 C10 120.5(7) . . ?
O1 C5 C4 123.2(7) . . ?
O1 C5 C6 119.5(7) . . ?
C6 C5 C4 117.3(7) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(8) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 O3 120.0(8) . . ?
C9 C8 O3 118.4(8) . . ?
C9 C8 C7 121.6(8) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
N1 C10 C4 113.3(6) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C4 C10 H10A 108.9 . . ?
C4 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C12 H12 107.9 . . ?
N2 C12 C13 114.3(6) . . ?
N2 C12 C17 107.4(6) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C17 111.2(7) . . ?
C17 C12 H12 107.9 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 111.9(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.1(7) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.0(7) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.6(7) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N1 C17 C12 108.6(6) . . ?
N1 C17 C16 113.8(6) . . ?
N1 C17 H17 107.8 . . ?
C12 C17 C16 110.9(7) . . ?
C12 C17 H17 107.8 . . ?
C16 C17 H17 107.8 . . ?
N2 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
N2 C19 C20 114.2(7) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C21 C20 C19 120.0(7) . . ?
C25 C20 C19 120.9(8) . . ?
C25 C20 C21 118.3(8) . . ?
O2 C21 C20 123.0(8) . . ?
O2 C21 C22 119.0(8) . . ?
C22 C21 C20 117.9(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 H24 120.7 . . ?
C20 C25 H25 118.5 . . ?
C24 C25 C20 123.0(9) . . ?
C24 C25 H25 118.5 . . ?
F1 C28 F2 106.8(12) . . ?
F1 C28 O3 114.1(10) . . ?
F2 C28 O3 110.7(10) . . ?
F3 C28 F1 108.2(10) . . ?
F3 C28 F2 106.9(10) . . ?
F3 C28 O3 109.8(11) . . ?
O4 Cu2 O5 88.1(2) . . ?
O4 Cu2 N3 174.6(2) . . ?
O4 Cu2 N4 94.7(2) . . ?
O5 Cu2 N3 92.9(2) . . ?
O5 Cu2 N4 169.7(2) . . ?
N3 Cu2 N4 85.3(2) . . ?
C50 O4 Cu2 120.9(5) . . ?
C38 O5 Cu2 125.5(5) . . ?
C57 O6 C35 118.3(7) . . ?
Cu2 N3 H3 107.7 . . ?
C39 N3 Cu2 111.5(5) . . ?
C39 N3 H3 107.7 . . ?
C41 N3 Cu2 109.0(5) . . ?
C41 N3 H3 107.7 . . ?
C41 N3 C39 113.0(6) . . ?
Cu2 N4 H4 107.7 . . ?
C46 N4 Cu2 106.6(4) . . ?
C46 N4 H4 107.7 . . ?
C46 N4 C48 115.4(6) . . ?
C48 N4 Cu2 111.3(5) . . ?
C48 N4 H4 107.7 . . ?
C34 C33 C38 119.8(7) . . ?
C34 C33 C39 120.7(7) . . ?
C38 C33 C39 119.5(7) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(8) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 O6 121.1(7) . . ?
C36 C35 O6 118.5(7) . . ?
C36 C35 C34 120.3(7) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.7(8) . . ?
C38 C37 H37 118.6 . . ?
O5 C38 C33 123.2(7) . . ?
O5 C38 C37 119.8(7) . . ?
C37 C38 C33 116.9(7) . . ?
N3 C39 C33 110.9(6) . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N3 C41 H41 107.9 . . ?
N3 C41 C42 113.6(6) . . ?
N3 C41 C46 107.3(6) . . ?
C42 C41 H41 107.9 . . ?
C46 C41 H41 107.9 . . ?
C46 C41 C42 111.9(6) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 110.1(6) . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.5(7) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.9(7) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.4(6) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N4 C46 C41 106.6(6) . . ?
N4 C46 C45 114.5(6) . . ?
N4 C46 H46 108.4 . . ?
C41 C46 C45 110.3(6) . . ?
C41 C46 H46 108.4 . . ?
C45 C46 H46 108.4 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 C49 110.6(6) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C50 C49 C48 119.5(7) . . ?
C54 C49 C48 121.4(8) . . ?
C54 C49 C50 119.2(8) . . ?
O4 C50 C49 121.2(7) . . ?
O4 C50 C51 120.2(7) . . ?
C51 C50 C49 118.6(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(8) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.2(8) . . ?
C53 C54 H54 119.4 . . ?
F4 C57 F5 107.8(9) . . ?
F4 C57 F6 108.0(8) . . ?
F4 C57 O6 109.2(9) . . ?
F6 C57 F5 105.4(9) . . ?
O6 C57 F5 113.2(8) . . ?
O6 C57 F6 113.0(9) . . ?
O7 Cu3 N5 92.8(2) . . ?
O7 Cu3 N6 174.0(3) . . ?
O8 Cu3 O7 86.3(2) . . ?
O8 Cu3 N5 174.4(2) . . ?
O8 Cu3 N6 93.5(3) . . ?
N5 Cu3 N6 86.8(3) . . ?
C79 O7 Cu3 129.0(5) . . ?
C67 O8 Cu3 127.0(5) . . ?
C86 O9 C64 116.9(7) . . ?
Cu3 N5 H5 108.1 . . ?
C70 N5 Cu3 108.4(4) . . ?
C70 N5 H5 108.1 . . ?
C77 N5 Cu3 113.0(5) . . ?
C77 N5 H5 108.1 . . ?
C77 N5 C70 111.1(6) . . ?
Cu3 N6 H6A 108.2 . . ?
C68 N6 Cu3 112.2(5) . . ?
C68 N6 H6A 108.2 . . ?
C68 N6 C75 114.5(6) . . ?
C75 N6 Cu3 105.4(5) . . ?
C75 N6 H6A 108.2 . . ?
C63 C62 C67 119.6(8) . . ?
C63 C62 C68 120.0(8) . . ?
C67 C62 C68 120.4(7) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.3(9) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 O9 120.6(9) . . ?
C63 C64 C65 121.0(9) . . ?
C65 C64 O9 118.2(9) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.1(9) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 119.7 . . ?
C65 C66 C67 120.7(9) . . ?
C67 C66 H66 119.7 . . ?
O8 C67 C62 123.4(8) . . ?
O8 C67 C66 118.4(9) . . ?
C66 C67 C62 118.2(8) . . ?
N6 C68 C62 112.9(7) . . ?
N6 C68 H68A 109.0 . . ?
N6 C68 H68B 109.0 . . ?
C62 C68 H68A 109.0 . . ?
C62 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N5 C70 H70 107.8 . . ?
N5 C70 C71 112.9(6) . . ?
N5 C70 C75 107.7(6) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C75 112.5(6) . . ?
C75 C70 H70 107.8 . . ?
C70 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C70 C71 C72 110.2(7) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.6(7) . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C72 C73 C74 111.9(7) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C73 C74 C75 109.8(7) . . ?
H74A C74 H74B 108.2 . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
N6 C75 C70 107.6(6) . . ?
N6 C75 C74 113.9(7) . . ?
N6 C75 H75 108.2 . . ?
C70 C75 C74 110.5(7) . . ?
C70 C75 H75 108.2 . . ?
C74 C75 H75 108.2 . . ?
N5 C77 H77A 108.8 . . ?
N5 C77 H77B 108.8 . . ?
N5 C77 C78 113.6(6) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C79 C78 C77 124.1(7) . . ?
C83 C78 C77 117.0(7) . . ?
C83 C78 C79 118.7(7) . . ?
O7 C79 C78 122.2(7) . . ?
O7 C79 C80 119.4(7) . . ?
C80 C79 C78 118.4(7) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(7) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(8) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.5 . . ?
C81 C82 C83 119.0(8) . . ?
C83 C82 H82 120.5 . . ?
C78 C83 H83 119.0 . . ?
C82 C83 C78 122.0(7) . . ?
C82 C83 H83 119.0 . . ?
F7 C86 O9 112.5(8) . . ?
F8 C86 F7 106.8(10) . . ?
F8 C86 F9 103.2(10) . . ?
F8 C86 O9 110.7(10) . . ?
F9 C86 F7 108.9(9) . . ?
F9 C86 O9 114.1(10) . . ?
C91 O10 H10 109.5 . . ?
O10 C91 H91A 109.5 . . ?
O10 C91 H91B 109.5 . . ?
O10 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 O11 H11 109.5 . . ?
O11 C94 H94A 109.5 . . ?
O11 C94 H94B 109.5 . . ?
O11 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C2 O12 H12A 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jd511a
_database_code_depnum_ccdc_archive 'CCDC 2086038'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C21 H26 Cu N2 O3), C42 H54 Cu2 N4 O7, 2(C H4 O), 2(O), 4(H2 O)'
_chemical_formula_sum            'C86 H122 Cu4 N8 O21'
_chemical_formula_weight         1858.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C122 H122 N122 O122 Cu122 '
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.19436(19)
_cell_length_b                   14.08347(11)
_cell_length_c                   25.8393(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7456(8)
_cell_angle_gamma                90
_cell_volume                     8743.56(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26034
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.7720
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63556
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54226
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.009
_diffrn_reflns_theta_min         4.862
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  79.00   1.00    5.00    --    0.00  60.00 120.00  168
  2  ω    -57.00   0.00   1.00   15.00    --  -89.00  60.00-167.78   57
  3  ω   -171.00   0.00   1.00   15.00    --  -89.00  60.00-139.31  171
  4  ω    -69.00  -1.00   1.00   15.00    --  -89.00  58.00-176.87   68
  5  ω   -157.00-113.00   1.00   15.00    --  -89.00  58.00  49.63   44
  6  ω    -89.00 -58.00   1.00   15.00    --  -89.00  58.00  49.63   31
  7  ω    -40.00   0.00   1.00   15.00    --  -89.00  58.00  49.63   40
  8  ω   -177.00-108.00   1.00   15.00    --  -89.00  58.00 128.37   69
  9  ω    -75.00  -1.00   1.00   15.00    --  -89.00  58.00 128.37   74
 10  ω    -29.00   0.00   1.00   15.00    --  -89.00  57.00-116.05   29
 11  ω   -175.00-143.00   1.00   15.00    --  -89.00  10.00-180.00   32
 12  ω    -98.00 -71.00   1.00   15.00    --  -89.00  10.00-180.00   27
 13  ω    -47.00 -20.00   1.00   15.00    --  -89.00  10.00-180.00   27
 14  ω   -178.00 -20.00   1.00   15.00    --  -89.00  40.00 150.00  158
 15  ω   -150.00-118.00   1.00   15.00    --  -89.00  58.00-176.87   32
 16  ω    -73.00   0.00   1.00   15.00    --  -89.00  58.00 -44.31   73
 17  ω   -166.00-141.00   1.00   15.00    --  -89.00  60.00 103.63   25
 18  ω   -112.00 -85.00   1.00   15.00    --  -89.00  60.00 103.63   27
 19  ω    -73.00  -2.00   1.00   15.00    --  -89.00  60.00 103.63   71
 20  ω   -125.00 -39.00   1.00   15.00    --  -89.00  57.00-116.05   86
 21  ω   -119.00 -94.00   1.00   15.00    --  -89.00  60.00-167.78   25
 22  ω   -130.00-105.00   1.00   15.00    --  -89.00  59.00-152.26   25
 23  ω    -25.00   0.00   1.00   15.00    --  -89.00  59.00-152.26   25
 24  ω    -27.00  -2.00   1.00   15.00    --  -89.00  59.00-132.37   25
 25  ω   -107.00 -82.00   1.00   15.00    --  -89.00  10.00  30.00   25
 26  ω    -29.00  -2.00   1.00   15.00    --  -89.00  10.00  30.00   27
 27  ω   -155.00-130.00   1.00   15.00    --  -89.00  60.00 -58.19   25
 28  ω   -163.00-136.00   1.00   15.00    --  -89.00  60.00 164.50   27
 29  ω    -25.00   0.00   1.00   15.00    --  -89.00  60.00-160.93   25
 30  ω    -26.00  -1.00   1.00   15.00    --  -89.00  60.00-124.08   25
 31  ω    -40.00   0.00   1.00   15.00    --  -89.00  58.00-122.75   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176689000
_diffrn_orient_matrix_UB_12      -0.0380436000
_diffrn_orient_matrix_UB_13      -0.0514910000
_diffrn_orient_matrix_UB_21      -0.0201144000
_diffrn_orient_matrix_UB_22      -0.0999684000
_diffrn_orient_matrix_UB_23      0.0131696000
_diffrn_orient_matrix_UB_31      -0.0582672000
_diffrn_orient_matrix_UB_32      0.0228839000
_diffrn_orient_matrix_UB_33      -0.0279141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7581
_reflns_number_total             7901
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.092
_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)+(0.0924P)²+28.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
2.a Free rotating group:
 O9(H9C,H9D), O12(H12C,H12D)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C8(H8), C13(H13), N3(H3), N4(H4), C29(H29), C34(H34)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C35(H35A,H35B), O8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C4(H4A), C5(H5), C16(H16), C17(H17), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C37(H37), C38(H38), C39(H39)
2.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C01N(H01A,H01B,H01C)
2.f Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.69043(2) 0.37000(4) 0.47270(2) 0.0512(2) Uani 1 1 d . . . . .
O1 O 0.66736(12) 0.4540(2) 0.52365(12) 0.0615(7) Uani 1 1 d . . . . .
O2 O 0.64120(13) 0.28035(19) 0.49679(13) 0.0619(7) Uani 1 1 d . . . . .
O3 O 0.56378(14) 0.1919(2) 0.53893(12) 0.0642(8) Uani 1 1 d . . . . .
N1 N 0.75016(13) 0.4587(2) 0.45439(13) 0.0496(7) Uani 1 1 d . . . . .
H1 H 0.7843 0.4465 0.4793 0.060 Uiso 1 1 calc R U . . .
N2 N 0.70941(13) 0.2897(2) 0.41365(13) 0.0506(7) Uani 1 1 d . . . . .
H2 H 0.6805 0.3018 0.3834 0.061 Uiso 1 1 calc R U . . .
C1 C 0.69906(17) 0.5246(3) 0.54669(19) 0.0573(10) Uani 1 1 d . . . . .
C2 C 0.69802(19) 0.5437(3) 0.59970(19) 0.0636(11) Uani 1 1 d . . . . .
H2A H 0.6761 0.5058 0.6199 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7295(2) 0.6189(4) 0.6227(2) 0.0730(13) Uani 1 1 d . . . . .
H3A H 0.7281 0.6329 0.6585 0.088 Uiso 1 1 calc R U . . .
C4 C 0.76248(19) 0.6730(4) 0.5946(2) 0.0721(13) Uani 1 1 d . . . . .
H4A H 0.7838 0.7238 0.6108 0.087 Uiso 1 1 calc R U . . .
C5 C 0.76426(18) 0.6531(3) 0.5430(2) 0.0669(12) Uani 1 1 d . . . . .
H5 H 0.7877 0.6901 0.5239 0.080 Uiso 1 1 calc R U . . .
C6 C 0.73264(16) 0.5801(3) 0.51735(17) 0.0545(9) Uani 1 1 d . . . . .
C7 C 0.73349(17) 0.5598(3) 0.46104(19) 0.0582(10) Uani 1 1 d . . . . .
H7A H 0.7602 0.6026 0.4465 0.070 Uiso 1 1 calc R U . . .
H7B H 0.6961 0.5711 0.4420 0.070 Uiso 1 1 calc R U . . .
C8 C 0.76291(15) 0.4322(3) 0.40155(16) 0.0528(9) Uani 1 1 d . . . . .
H8 H 0.7319 0.4556 0.3757 0.063 Uiso 1 1 calc R U . . .
C9 C 0.81690(17) 0.4746(3) 0.38748(17) 0.0596(10) Uani 1 1 d . . . . .
H9A H 0.8475 0.4581 0.4149 0.072 Uiso 1 1 calc R U . . .
H9B H 0.8135 0.5447 0.3863 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8311(2) 0.4387(4) 0.33494(19) 0.0700(12) Uani 1 1 d . . . . .
H10A H 0.8027 0.4613 0.3069 0.084 Uiso 1 1 calc R U . . .
H10B H 0.8677 0.4646 0.3282 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8333(2) 0.3306(4) 0.3341(2) 0.0692(12) Uani 1 1 d . . . . .
H11A H 0.8640 0.3081 0.3599 0.083 Uiso 1 1 calc R U . . .
H11B H 0.8408 0.3087 0.2991 0.083 Uiso 1 1 calc R U . . .
C12 C 0.77772(19) 0.2886(3) 0.34697(19) 0.0654(11) Uani 1 1 d . . . . .
H12A H 0.7476 0.3067 0.3195 0.079 Uiso 1 1 calc R U . . .
H12B H 0.7803 0.2184 0.3477 0.079 Uiso 1 1 calc R U . . .
C13 C 0.76405(16) 0.3237(3) 0.39851(16) 0.0520(9) Uani 1 1 d . . . . .
H13 H 0.7940 0.3008 0.4257 0.062 Uiso 1 1 calc R U . . .
C14 C 0.71085(17) 0.1855(3) 0.42315(19) 0.0581(10) Uani 1 1 d . . . . .
H14A H 0.7439 0.1709 0.4482 0.070 Uiso 1 1 calc R U . . .
H14B H 0.7158 0.1531 0.3900 0.070 Uiso 1 1 calc R U . . .
C15 C 0.66036(16) 0.1447(3) 0.44378(15) 0.0493(9) Uani 1 1 d . . . . .
C16 C 0.64673(18) 0.0504(3) 0.43037(17) 0.0575(10) Uani 1 1 d . . . . .
H16 H 0.6666 0.0186 0.4059 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6055(2) 0.0031(3) 0.45169(18) 0.0630(11) Uani 1 1 d . . . . .
H17 H 0.5968 -0.0607 0.4419 0.076 Uiso 1 1 calc R U . . .
C18 C 0.57650(17) 0.0484(3) 0.48749(17) 0.0549(9) Uani 1 1 d . . . . .
H18 H 0.5479 0.0156 0.5024 0.066 Uiso 1 1 calc R U . . .
C19 C 0.58891(16) 0.1412(3) 0.50166(16) 0.0500(9) Uani 1 1 d . . . . .
C20 C 0.63111(15) 0.1922(3) 0.47949(16) 0.0486(8) Uani 1 1 d . . . . .
C21 C 0.5270(2) 0.1426(3) 0.56880(19) 0.0676(12) Uani 1 1 d . . . . .
H21A H 0.4939 0.1222 0.5459 0.101 Uiso 1 1 calc R U . . .
H21B H 0.5158 0.1848 0.5959 0.101 Uiso 1 1 calc R U . . .
H21C H 0.5459 0.0868 0.5852 0.101 Uiso 1 1 calc R U . . .
Cu2 Cu 0.56496(2) 0.29329(4) 0.35095(3) 0.0552(2) Uani 1 1 d . . . . .
O4 O 0.60961(14) 0.2126(2) 0.31338(15) 0.0749(9) Uani 1 1 d . . . . .
O5 O 0.62119(11) 0.3886(2) 0.34741(13) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.67310(14) 0.5108(3) 0.29277(15) 0.0845(11) Uani 1 1 d . . . . .
N3 N 0.51524(13) 0.1862(2) 0.36769(12) 0.0481(7) Uani 1 1 d . . . . .
H3 H 0.5360 0.1472 0.3959 0.058 Uiso 1 1 calc R U . . .
N4 N 0.51694(13) 0.3740(2) 0.39195(13) 0.0486(7) Uani 1 1 d . . . . .
H4 H 0.4894 0.4078 0.3665 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6039(2) 0.1189(4) 0.30660(19) 0.0680(12) Uani 1 1 d . . . . .
C23 C 0.6505(3) 0.0654(5) 0.2960(2) 0.0873(17) Uani 1 1 d . . . . .
H23 H 0.6846 0.0970 0.2926 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6476(3) -0.0309(5) 0.2906(2) 0.0904(18) Uani 1 1 d . . . . .
H24 H 0.6797 -0.0656 0.2839 0.108 Uiso 1 1 calc R U . . .
C25 C 0.5983(3) -0.0785(4) 0.2948(2) 0.0904(18) Uani 1 1 d . . . . .
H25 H 0.5966 -0.1455 0.2910 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5518(3) -0.0285(4) 0.30469(19) 0.0798(15) Uani 1 1 d . . . . .
H26 H 0.5180 -0.0613 0.3077 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5540(2) 0.0715(3) 0.31032(17) 0.0652(11) Uani 1 1 d . . . . .
C28 C 0.50236(19) 0.1245(3) 0.32118(17) 0.0601(10) Uani 1 1 d . . . . .
H28A H 0.4886 0.1638 0.2906 0.072 Uiso 1 1 calc R U . . .
H28B H 0.4728 0.0786 0.3274 0.072 Uiso 1 1 calc R U . . .
C29 C 0.46563(15) 0.2269(3) 0.38840(16) 0.0486(8) Uani 1 1 d . . . . .
H29 H 0.4401 0.2525 0.3584 0.058 Uiso 1 1 calc R U . . .
C30 C 0.43363(17) 0.1541(3) 0.41668(18) 0.0566(10) Uani 1 1 d . . . . .
H30A H 0.4590 0.1245 0.4450 0.068 Uiso 1 1 calc R U . . .
H30B H 0.4195 0.1035 0.3920 0.068 Uiso 1 1 calc R U . . .
C31 C 0.38493(18) 0.2002(3) 0.4395(2) 0.0641(11) Uani 1 1 d . . . . .
H31A H 0.3575 0.2234 0.4109 0.077 Uiso 1 1 calc R U . . .
H31B H 0.3663 0.1524 0.4596 0.077 Uiso 1 1 calc R U . . .
C32 C 0.4044(2) 0.2824(3) 0.4748(2) 0.0671(12) Uani 1 1 d . . . . .
H32A H 0.4285 0.2581 0.5055 0.081 Uiso 1 1 calc R U . . .
H32B H 0.3717 0.3134 0.4873 0.081 Uiso 1 1 calc R U . . .
C33 C 0.43653(18) 0.3555(3) 0.44633(19) 0.0607(10) Uani 1 1 d . . . . .
H33A H 0.4112 0.3850 0.4180 0.073 Uiso 1 1 calc R U . . .
H33B H 0.4507 0.4061 0.4710 0.073 Uiso 1 1 calc R U . . .
C34 C 0.48535(16) 0.3090(3) 0.42344(16) 0.0492(8) Uani 1 1 d . . . . .
H34 H 0.5117 0.2837 0.4529 0.059 Uiso 1 1 calc R U . . .
C35 C 0.54903(18) 0.4470(3) 0.42433(17) 0.0621(11) Uani 1 1 d . . . . .
H35A H 0.5771 0.4153 0.4495 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5235 0.4829 0.4444 0.075 Uiso 1 1 calc R U . . .
C36 C 0.57790(19) 0.5150(3) 0.39096(18) 0.0616(11) Uani 1 1 d . . . . .
C37 C 0.5708(2) 0.6133(3) 0.3987(2) 0.0757(14) Uani 1 1 d . . . . .
H37 H 0.5469 0.6356 0.4227 0.091 Uiso 1 1 calc R U . . .
C38 C 0.5993(3) 0.6765(4) 0.3705(2) 0.0842(16) Uani 1 1 d . . . . .
H38 H 0.5954 0.7427 0.3760 0.101 Uiso 1 1 calc R U . . .
C39 C 0.6329(2) 0.6457(4) 0.3352(2) 0.0757(15) Uani 1 1 d . . . . .
H39 H 0.6518 0.6905 0.3161 0.091 Uiso 1 1 calc R U . . .
C40 C 0.63968(19) 0.5497(3) 0.32690(19) 0.0660(12) Uani 1 1 d . . . . .
C41 C 0.61182(17) 0.4810(3) 0.35578(18) 0.0618(12) Uani 1 1 d . . . . .
C42 C 0.7011(2) 0.5746(5) 0.2607(3) 0.114(3) Uani 1 1 d . . . . .
H42A H 0.7257 0.6169 0.2830 0.171 Uiso 1 1 calc R U . . .
H42B H 0.6735 0.6124 0.2389 0.171 Uiso 1 1 calc R U . . .
H42C H 0.7233 0.5377 0.2384 0.171 Uiso 1 1 calc R U . . .
O10 O 0.5888(2) 0.3900(4) 0.67396(19) 0.1059(13) Uani 1 1 d . . . . .
H10 H 0.5756 0.4431 0.6642 0.159 Uiso 1 1 calc R U . . .
C01N C 0.5495(3) 0.3398(7) 0.6978(3) 0.115(3) Uani 1 1 d . . . . .
H01A H 0.5125 0.3666 0.6873 0.173 Uiso 1 1 calc R U . . .
H01B H 0.5583 0.3443 0.7357 0.173 Uiso 1 1 calc R U . . .
H01C H 0.5500 0.2730 0.6872 0.173 Uiso 1 1 calc R U . . .
O7 O 0.5731(2) 0.5772(3) 0.69321(16) 0.1051(14) Uani 1 1 d . . . . .
O9 O 0.6606(2) 0.6713(4) 0.7471(2) 0.1138(16) Uani 1 1 d G . . . .
H9C H 0.6290 0.6441 0.7367 0.171 Uiso 1 1 d G U . . .
H9D H 0.6530 0.7111 0.7711 0.171 Uiso 1 1 d G U . . .
O8 O 0.5079(3) 0.3389(4) 0.2691(2) 0.0694(17) Uani 0.5 1 d . . P . .
H8A H 0.4716 0.3363 0.2831 0.083 Uiso 0.5 1 calc R U P . .
H8B H 0.5175 0.4073 0.2709 0.083 Uiso 0.5 1 calc R U P . .
O12 O 0.57824(16) 0.3860(2) 0.56913(15) 0.0779(10) Uani 1 1 d G . . . .
H12C H 0.6088 0.4142 0.5665 0.117 Uiso 1 1 d G U . . .
H12D H 0.5795 0.3300 0.5570 0.117 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.902(3) . ?
Cu1 O2 1.891(3) . ?
Cu1 N1 2.009(3) . ?
Cu1 N2 1.996(4) . ?
O1 C1 1.350(5) . ?
O2 C20 1.333(5) . ?
O3 C19 1.394(5) . ?
O3 C21 1.426(5) . ?
N1 H1 1.0000 . ?
N1 C7 1.495(5) . ?
N1 C8 1.483(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.500(5) . ?
N2 C14 1.487(5) . ?
C1 C2 1.399(7) . ?
C1 C6 1.411(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.397(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 C7 1.486(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(5) . ?
C8 C13 1.531(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.542(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.494(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(5) . ?
C15 C16 1.402(5) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 C20 1.422(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cu2 O4 1.910(3) . ?
Cu2 O5 1.921(3) . ?
Cu2 N3 2.008(3) . ?
Cu2 N4 2.013(3) . ?
Cu2 O8 2.472(6) . ?
O4 C22 1.336(6) . ?
O5 C41 1.343(6) . ?
O6 C40 1.378(7) . ?
O6 C42 1.444(6) . ?
N3 H3 1.0000 . ?
N3 C28 1.486(5) . ?
N3 C29 1.486(5) . ?
N4 H4 1.0000 . ?
N4 C34 1.493(5) . ?
N4 C35 1.486(5) . ?
C22 C23 1.409(7) . ?
C22 C27 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(7) . ?
C27 C28 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.522(5) . ?
C29 C34 1.511(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(6) . ?
C36 C37 1.412(7) . ?
C36 C41 1.380(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(8) . ?
C40 C41 1.437(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O10 H10 0.8400 . ?
O10 C01N 1.385(8) . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
O9 H9C 0.8699 . ?
O9 H9D 0.8703 . ?
O8 O8 1.014(12) 2_655 ?
O8 H8A 0.9900 . ?
O8 H8B 0.9900 . ?
O12 H12C 0.8497 . ?
O12 H12D 0.8504 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 93.09(13) . . ?
O1 Cu1 N2 173.93(14) . . ?
O2 Cu1 O1 86.56(12) . . ?
O2 Cu1 N1 172.54(14) . . ?
O2 Cu1 N2 94.80(13) . . ?
N2 Cu1 N1 86.32(13) . . ?
C1 O1 Cu1 124.4(3) . . ?
C20 O2 Cu1 127.6(3) . . ?
C19 O3 C21 118.4(3) . . ?
Cu1 N1 H1 107.7 . . ?
C7 N1 Cu1 110.7(2) . . ?
C7 N1 H1 107.7 . . ?
C8 N1 Cu1 107.1(2) . . ?
C8 N1 H1 107.7 . . ?
C8 N1 C7 115.7(3) . . ?
Cu1 N2 H2 107.3 . . ?
C13 N2 Cu1 107.9(2) . . ?
C13 N2 H2 107.3 . . ?
C14 N2 Cu1 115.8(3) . . ?
C14 N2 H2 107.3 . . ?
C14 N2 C13 110.7(3) . . ?
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 120.3(4) . . ?
C2 C1 C6 119.8(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 119.6(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 122.4(4) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C6 C7 N1 109.3(3) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8 108.1 . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 C13 107.8(3) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C13 111.1(4) . . ?
C13 C8 H8 108.1 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 111.9(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(4) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.9(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N2 C13 C8 106.5(3) . . ?
N2 C13 H13 107.5 . . ?
C8 C13 H13 107.5 . . ?
C12 C13 N2 114.9(3) . . ?
C12 C13 C8 112.5(3) . . ?
C12 C13 H13 107.5 . . ?
N2 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
N2 C14 C15 115.6(3) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C16 C15 C14 116.9(4) . . ?
C20 C15 C14 123.2(3) . . ?
C20 C15 C16 119.6(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
O3 C19 C20 114.3(3) . . ?
C18 C19 O3 124.7(4) . . ?
C18 C19 C20 121.0(4) . . ?
O2 C20 C15 125.5(3) . . ?
O2 C20 C19 116.5(4) . . ?
C15 C20 C19 117.9(3) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 Cu2 O5 86.87(15) . . ?
O4 Cu2 N3 92.96(14) . . ?
O4 Cu2 N4 177.84(13) . . ?
O4 Cu2 O8 90.7(2) . . ?
O5 Cu2 N3 168.74(13) . . ?
O5 Cu2 N4 94.96(13) . . ?
O5 Cu2 O8 96.03(18) . . ?
N3 Cu2 N4 85.03(12) . . ?
N3 Cu2 O8 95.23(18) . . ?
N4 Cu2 O8 90.27(19) . . ?
C22 O4 Cu2 126.8(3) . . ?
C41 O5 Cu2 122.4(3) . . ?
C40 O6 C42 118.1(5) . . ?
Cu2 N3 H3 107.9 . . ?
C28 N3 Cu2 109.8(2) . . ?
C28 N3 H3 107.9 . . ?
C29 N3 Cu2 108.5(2) . . ?
C29 N3 H3 107.9 . . ?
C29 N3 C28 114.6(3) . . ?
Cu2 N4 H4 107.7 . . ?
C34 N4 Cu2 107.7(2) . . ?
C34 N4 H4 107.7 . . ?
C35 N4 Cu2 113.0(3) . . ?
C35 N4 H4 107.7 . . ?
C35 N4 C34 112.6(3) . . ?
O4 C22 C23 118.8(5) . . ?
O4 C22 C27 122.7(4) . . ?
C27 C22 C23 118.5(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.5(5) . . ?
C22 C27 C28 121.3(4) . . ?
C26 C27 C28 119.2(5) . . ?
N3 C28 C27 109.9(4) . . ?
N3 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 H29 108.2 . . ?
N3 C29 C30 113.0(3) . . ?
N3 C29 C34 107.4(3) . . ?
C30 C29 H29 108.2 . . ?
C34 C29 H29 108.2 . . ?
C34 C29 C30 111.7(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.0(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.1(4) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.4(4) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.0(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
N4 C34 C29 106.8(3) . . ?
N4 C34 C33 114.6(3) . . ?
N4 C34 H34 108.2 . . ?
C29 C34 C33 110.8(3) . . ?
C29 C34 H34 108.2 . . ?
C33 C34 H34 108.2 . . ?
N4 C35 H35A 109.4 . . ?
N4 C35 H35B 109.4 . . ?
N4 C35 C36 111.3(4) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C37 C36 C35 117.9(5) . . ?
C41 C36 C35 120.4(4) . . ?
C41 C36 C37 121.7(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(6) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
O6 C40 C39 125.2(4) . . ?
O6 C40 C41 114.3(4) . . ?
C39 C40 C41 120.5(5) . . ?
O5 C41 C36 124.6(4) . . ?
O5 C41 C40 118.1(5) . . ?
C36 C41 C40 117.4(4) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C01N O10 H10 109.5 . . ?
O10 C01N H01A 109.5 . . ?
O10 C01N H01B 109.5 . . ?
O10 C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
H9C O9 H9D 104.5 . . ?
Cu2 O8 H8A 96.1 . . ?
Cu2 O8 H8B 96.1 . . ?
O8 O8 Cu2 160.1(7) 2_655 . ?
O8 O8 H8A 96.1 2_655 . ?
O8 O8 H8B 96.1 2_655 . ?
H8A O8 H8B 103.4 . . ?
H12C O12 H12D 109.6 . . ?

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 C2 -141.0(3) . . . . ?
Cu1 O1 C1 C6 39.9(5) . . . . ?
Cu1 O2 C20 C15 8.1(6) . . . . ?
Cu1 O2 C20 C19 -175.4(3) . . . . ?
Cu1 N1 C7 C6 68.7(3) . . . . ?
Cu1 N1 C8 C9 -165.0(3) . . . . ?
Cu1 N1 C8 C13 -41.6(3) . . . . ?
Cu1 N2 C13 C8 -40.0(3) . . . . ?
Cu1 N2 C13 C12 -165.3(3) . . . . ?
Cu1 N2 C14 C15 50.9(4) . . . . ?
O1 Cu1 O2 C20 179.8(3) . . . . ?
O1 C1 C2 C3 -177.9(4) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
O1 C1 C6 C7 -0.7(6) . . . . ?
O3 C19 C20 O2 0.0(5) . . . . ?
O3 C19 C20 C15 176.7(3) . . . . ?
N1 C8 C9 C10 174.9(3) . . . . ?
N1 C8 C13 N2 54.4(4) . . . . ?
N1 C8 C13 C12 -178.9(3) . . . . ?
N2 Cu1 O2 C20 5.7(4) . . . . ?
N2 C14 C15 C16 150.2(4) . . . . ?
N2 C14 C15 C20 -37.0(6) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C6 C7 N1 -56.8(5) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C6 C7 -179.8(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C1 -1.5(7) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C5 C6 C7 N1 123.2(4) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C7 N1 C8 C9 71.0(4) . . . . ?
C7 N1 C8 C13 -165.5(3) . . . . ?
C8 N1 C7 C6 -169.3(3) . . . . ?
C8 C9 C10 C11 -55.6(5) . . . . ?
C9 C8 C13 N2 179.3(3) . . . . ?
C9 C8 C13 C12 -53.9(5) . . . . ?
C9 C10 C11 C12 56.5(5) . . . . ?
C10 C11 C12 C13 -56.8(5) . . . . ?
C11 C12 C13 N2 177.7(4) . . . . ?
C11 C12 C13 C8 55.6(5) . . . . ?
C13 N2 C14 C15 174.1(3) . . . . ?
C13 C8 C9 C10 53.2(5) . . . . ?
C14 N2 C13 C8 -167.7(3) . . . . ?
C14 N2 C13 C12 67.0(5) . . . . ?
C14 C15 C16 C17 172.6(4) . . . . ?
C14 C15 C20 O2 5.0(6) . . . . ?
C14 C15 C20 C19 -171.4(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C15 C20 O2 177.6(4) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 O3 -177.2(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 O2 -178.0(4) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C21 O3 C19 C18 7.1(6) . . . . ?
C21 O3 C19 C20 -170.9(4) . . . . ?
Cu2 O4 C22 C23 -156.1(4) . . . . ?
Cu2 O4 C22 C27 23.0(7) . . . . ?
Cu2 O5 C41 C36 34.7(5) . . . . ?
Cu2 O5 C41 C40 -146.5(3) . . . . ?
Cu2 N3 C28 C27 69.2(4) . . . . ?
Cu2 N3 C29 C30 -163.4(3) . . . . ?
Cu2 N3 C29 C34 -39.7(3) . . . . ?
Cu2 N4 C34 C29 -42.4(3) . . . . ?
Cu2 N4 C34 C33 -165.5(3) . . . . ?
Cu2 N4 C35 C36 60.8(4) . . . . ?
O4 C22 C23 C24 177.6(5) . . . . ?
O4 C22 C27 C26 -177.5(4) . . . . ?
O4 C22 C27 C28 1.4(7) . . . . ?
O6 C40 C41 O5 0.7(5) . . . . ?
O6 C40 C41 C36 179.6(4) . . . . ?
N3 C29 C30 C31 177.1(4) . . . . ?
N3 C29 C34 N4 54.3(4) . . . . ?
N3 C29 C34 C33 179.8(3) . . . . ?
N4 C35 C36 C37 129.5(4) . . . . ?
N4 C35 C36 C41 -53.1(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C22 C27 C28 N3 -51.3(5) . . . . ?
C23 C22 C27 C26 1.5(7) . . . . ?
C23 C22 C27 C28 -179.6(4) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C22 -1.0(7) . . . . ?
C25 C26 C27 C28 -179.9(4) . . . . ?
C26 C27 C28 N3 127.6(4) . . . . ?
C27 C22 C23 C24 -1.4(8) . . . . ?
C28 N3 C29 C30 73.4(4) . . . . ?
C28 N3 C29 C34 -162.8(3) . . . . ?
C29 N3 C28 C27 -168.4(3) . . . . ?
C29 C30 C31 C32 -55.4(5) . . . . ?
C30 C29 C34 N4 178.8(3) . . . . ?
C30 C29 C34 C33 -55.8(4) . . . . ?
C30 C31 C32 C33 55.6(5) . . . . ?
C31 C32 C33 C34 -55.6(5) . . . . ?
C32 C33 C34 N4 176.2(4) . . . . ?
C32 C33 C34 C29 55.3(5) . . . . ?
C34 N4 C35 C36 -176.8(3) . . . . ?
C34 C29 C30 C31 55.8(5) . . . . ?
C35 N4 C34 C29 -167.7(3) . . . . ?
C35 N4 C34 C33 69.2(4) . . . . ?
C35 C36 C37 C38 176.5(4) . . . . ?
C35 C36 C41 O5 1.3(6) . . . . ?
C35 C36 C41 C40 -177.5(4) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C37 C36 C41 O5 178.6(4) . . . . ?
C37 C36 C41 C40 -0.3(6) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C39 C40 O6 -179.0(4) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 O5 -178.0(4) . . . . ?
C39 C40 C41 C36 1.0(6) . . . . ?
C41 C36 C37 C38 -0.8(7) . . . . ?
C42 O6 C40 C39 -3.7(7) . . . . ?
C42 O6 C40 C41 177.8(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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_jd441
_database_code_depnum_ccdc_archive 'CCDC 2086037'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 Cu N2 O2'
_chemical_formula_sum            'C24 H32 Cu N2 O2'
_chemical_formula_weight         444.05
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 H22 N2 O2'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.6031(4)
_cell_length_b                   16.8736(6)
_cell_length_c                   18.7628(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2407.10(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      71.4300
_cell_measurement_theta_min      5.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6887
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.76
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00 108.00   1.00   40.00    --   37.81  19.00   0.00   99
  2  ω     20.00 106.00   1.00   40.00    --   37.81  38.00 150.00   86
  3  ω     88.00 174.00   1.00   70.00    --  107.00 111.00 120.00   86
  4  ω     85.00 172.00   1.00   70.00    --  107.00  77.00  60.00   87
  5  ω     94.00 172.00   1.00   70.00    --  107.00  61.00-150.00   78
  6  ω     53.00  84.00   1.00   70.00    --  107.00-111.00 -30.00   31
  7  ω     40.00 125.00   1.00   70.00    --  107.00 -61.00  60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068677000
_diffrn_orient_matrix_UB_12      -0.0913379000
_diffrn_orient_matrix_UB_13      -0.0017528000
_diffrn_orient_matrix_UB_21      0.1212733000
_diffrn_orient_matrix_UB_22      -0.0002019000
_diffrn_orient_matrix_UB_23      -0.0659397000
_diffrn_orient_matrix_UB_31      0.1619372000
_diffrn_orient_matrix_UB_32      -0.0036491000
_diffrn_orient_matrix_UB_33      0.0488639000
_diffrn_oxdiff_ac3_digest_frames 
;
01564b7a393ef74e74450cae676a4ac1ee00027e0ee
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01c136e980b179fa9d5a24f4d1f7ea8f4c62ae
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                4172
_reflns_number_total             4518
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.032
_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)+(0.0486P)²+0.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1-N1
 0.98 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 N2(H2), C12(H12), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.01005(7) 0.82075(2) 0.02945(2) 0.02561(14) Uani 1 1 d . . . . .
O1 O -0.0466(4) 0.83753(13) 0.12809(13) 0.0355(6) Uani 1 1 d . . . . .
O2 O 0.0623(3) 0.71333(14) 0.04832(12) 0.0289(5) Uani 1 1 d . . . . .
N1 N -0.0127(6) 0.93604(16) 0.00548(16) 0.0342(7) Uani 1 1 d D . . . .
N2 N -0.0521(4) 0.80252(16) -0.07548(14) 0.0261(6) Uani 1 1 d . . . . .
H2 H -0.1788 0.7956 -0.0826 0.031 Uiso 1 1 calc R . . . .
C1 C 0.0072(6) 0.90194(19) 0.23844(17) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.0279(6) 0.9736(2) 0.2738(2) 0.0370(9) Uani 1 1 d . . . . .
H2A H 0.0543 0.9726 0.3222 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0112(7) 1.0468(2) 0.2404(2) 0.0403(9) Uani 1 1 d . . . . .
H3 H 0.0274 1.0934 0.2660 0.048 Uiso 1 1 calc R . . . .
C4 C -0.0295(5) 1.0494(2) 0.1690(2) 0.0372(9) Uani 1 1 d . . . . .
H4 H -0.0421 1.0980 0.1461 0.045 Uiso 1 1 calc R . . . .
C5 C -0.0520(5) 0.9791(2) 0.1308(2) 0.0339(8) Uani 1 1 d . . . . .
C6 C -0.0303(5) 0.9049(2) 0.16394(19) 0.0326(8) Uani 1 1 d . . . . .
C7 C 0.0176(6) 0.8225(2) 0.27764(17) 0.0344(7) Uani 1 1 d . . . . .
C8 C 0.0490(7) 0.8335(2) 0.3580(2) 0.0486(12) Uani 1 1 d . . . . .
H8A H 0.1578 0.8612 0.3654 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.0547 0.7826 0.3807 0.073 Uiso 1 1 calc GR . . . .
H8C H -0.0459 0.8636 0.3782 0.073 Uiso 1 1 calc GR . . . .
C9 C -0.1547(6) 0.7755(3) 0.2684(2) 0.0393(10) Uani 1 1 d . . . . .
H9A H -0.2524 0.8079 0.2826 0.059 Uiso 1 1 calc GR . . . .
H9B H -0.1509 0.7287 0.2976 0.059 Uiso 1 1 calc GR . . . .
H9C H -0.1681 0.7605 0.2194 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.1721(6) 0.7733(3) 0.2485(2) 0.0400(10) Uani 1 1 d . . . . .
H10A H 0.1551 0.7639 0.1985 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.1775 0.7235 0.2732 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.2800 0.8017 0.2556 0.060 Uiso 1 1 calc GR . . . .
C11 C -0.1125(6) 0.9833(2) 0.0556(2) 0.0433(10) Uani 1 1 d . . . . .
H11A H -0.2344 0.9665 0.0537 0.052 Uiso 1 1 calc R . . . .
H11B H -0.1082 1.0382 0.0403 0.052 Uiso 1 1 calc R . . . .
C12 C -0.0639(5) 0.9468(2) -0.0704(2) 0.0318(8) Uani 1 1 d . . . . .
H12 H -0.1926 0.9471 -0.0730 0.038 Uiso 1 1 calc R . . . .
C13 C 0.0033(6) 1.02450(19) -0.10297(18) 0.0367(8) Uani 1 1 d . . . . .
H13A H -0.0407 1.0690 -0.0755 0.044 Uiso 1 1 calc R . . . .
H13B H 0.1308 1.0256 -0.1012 0.044 Uiso 1 1 calc R . . . .
C14 C -0.0579(6) 1.0320(2) -0.1804(2) 0.0427(10) Uani 1 1 d . . . . .
H14A H -0.1849 1.0374 -0.1815 0.051 Uiso 1 1 calc R . . . .
H14B H -0.0073 1.0793 -0.2013 0.051 Uiso 1 1 calc R . . . .
C15 C -0.0045(7) 0.9605(2) -0.22426(18) 0.0407(8) Uani 1 1 d . . . . .
H15A H 0.1224 0.9602 -0.2299 0.049 Uiso 1 1 calc R . . . .
H15B H -0.0565 0.9645 -0.2713 0.049 Uiso 1 1 calc R . . . .
C16 C -0.0625(5) 0.8823(2) -0.1896(2) 0.0352(9) Uani 1 1 d . . . . .
H16A H -0.1898 0.8789 -0.1904 0.042 Uiso 1 1 calc R . . . .
H16B H -0.0163 0.8382 -0.2170 0.042 Uiso 1 1 calc R . . . .
C17 C 0.0021(6) 0.87651(18) -0.11325(16) 0.0290(6) Uani 1 1 d . . . . .
H17 H 0.1309 0.8785 -0.1139 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0379(5) 0.73097(19) -0.10363(18) 0.0315(9) Uani 1 1 d . . . . .
H18A H 0.1640 0.7377 -0.0988 0.038 Uiso 1 1 calc R . . . .
H18B H 0.0115 0.7256 -0.1540 0.038 Uiso 1 1 calc R . . . .
C19 C -0.0170(6) 0.65672(18) -0.06559(17) 0.0273(7) Uani 1 1 d . . . . .
C20 C -0.0698(5) 0.5902(2) -0.10322(19) 0.0335(8) Uani 1 1 d . . . . .
H20 H -0.0860 0.5941 -0.1522 0.040 Uiso 1 1 calc R . . . .
C21 C -0.0990(5) 0.5183(2) -0.0699(2) 0.0371(9) Uani 1 1 d . . . . .
H21 H -0.1316 0.4740 -0.0963 0.044 Uiso 1 1 calc R . . . .
C22 C -0.0788(5) 0.5131(2) 0.0039(2) 0.0321(8) Uani 1 1 d . . . . .
H22 H -0.0984 0.4651 0.0271 0.039 Uiso 1 1 calc R . . . .
C23 C -0.0295(5) 0.57945(19) 0.04264(17) 0.0287(7) Uani 1 1 d . . . . .
H23 H -0.0195 0.5754 0.0919 0.034 Uiso 1 1 calc R . . . .
C24 C 0.0059(6) 0.65240(17) 0.00987(15) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.115(4) 0.947(3) 0.012(3) 0.09(2) Uiso 1 1 d 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 1.893(2) . ?
Cu1 O2 1.927(2) . ?
Cu1 N1 1.997(3) . ?
Cu1 N2 2.018(3) . ?
O1 C6 1.326(4) . ?
O2 C24 1.327(4) . ?
N1 C11 1.448(5) . ?
N1 C12 1.488(5) . ?
N2 C17 1.494(4) . ?
N2 C18 1.485(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.427(5) . ?
C1 C7 1.531(4) . ?
C2 C3 1.392(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.407(5) . ?
C5 C11 1.486(5) . ?
C7 C8 1.538(5) . ?
C7 C9 1.542(6) . ?
C7 C10 1.539(5) . ?
C12 C13 1.535(4) . ?
C12 C17 1.517(5) . ?
C13 C14 1.530(5) . ?
C14 C15 1.516(6) . ?
C15 C16 1.535(5) . ?
C16 C17 1.518(5) . ?
C18 C19 1.501(4) . ?
C19 C20 1.385(5) . ?
C19 C24 1.428(4) . ?
C20 C21 1.383(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.402(4) . ?

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 O2 90.17(10) . . ?
O1 Cu1 N1 94.19(11) . . ?
O1 Cu1 N2 162.46(12) . . ?
O2 Cu1 N1 163.87(15) . . ?
O2 Cu1 N2 94.65(10) . . ?
N1 Cu1 N2 85.82(12) . . ?
C6 O1 Cu1 127.6(2) . . ?
C24 O2 Cu1 122.4(2) . . ?
C11 N1 Cu1 113.3(2) . . ?
C11 N1 C12 114.7(3) . . ?
C12 N1 Cu1 109.7(2) . . ?
C17 N2 Cu1 107.0(2) . . ?
C18 N2 Cu1 113.5(2) . . ?
C18 N2 C17 112.6(2) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 C7 121.8(3) . . ?
C6 C1 C7 120.7(3) . . ?
C1 C2 C3 123.2(4) . . ?
C4 C3 C2 119.2(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 C11 119.0(4) . . ?
C6 C5 C11 119.9(3) . . ?
O1 C6 C1 119.0(3) . . ?
O1 C6 C5 121.8(3) . . ?
C5 C6 C1 119.1(3) . . ?
C1 C7 C8 111.9(3) . . ?
C1 C7 C9 110.7(4) . . ?
C1 C7 C10 110.0(3) . . ?
C8 C7 C9 107.7(3) . . ?
C8 C7 C10 107.2(3) . . ?
C10 C7 C9 109.3(3) . . ?
N1 C11 C5 115.4(3) . . ?
N1 C12 C13 113.4(3) . . ?
N1 C12 C17 109.0(3) . . ?
C17 C12 C13 110.3(3) . . ?
C14 C13 C12 110.3(3) . . ?
C15 C14 C13 111.6(3) . . ?
C14 C15 C16 112.1(3) . . ?
C17 C16 C15 111.2(3) . . ?
N2 C17 C12 108.1(3) . . ?
N2 C17 C16 114.4(3) . . ?
C12 C17 C16 110.0(3) . . ?
N2 C18 C19 112.4(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C24 120.0(3) . . ?
C24 C19 C18 118.7(3) . . ?
C21 C20 C19 121.8(3) . . ?
C20 C21 C22 119.0(4) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 122.1(3) . . ?
O2 C24 C19 122.6(3) . . ?
O2 C24 C23 120.3(3) . . ?
C23 C24 C19 117.1(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 0.027 0.250 0.000 234.9 48.9 ?
2 -0.121 0.750 0.500 234.9 49.1 ?


_olex2_date_sample_data_collection 2020-07-20
_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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_2019ncsx0287r1z
_database_code_depnum_ccdc_archive 'CCDC 2086034'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H22 Cu N2 O4'
_chemical_formula_sum            'C17 H22 Cu N2 O4'
_chemical_formula_weight         381.90
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H22 Cu N2 O4'
_chemical_oxdiff_usercomment     JD255
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'
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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   25.4875(6)
_cell_length_b                   14.8482(3)
_cell_length_c                   8.4815(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3209.77(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.5670
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14210
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.111
_diffrn_reflns_theta_min         5.960
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    2.50    --    0.00  39.00 -30.00  356
  2  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 125.89  356
  3  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 -32.78  356
  4  ω   -179.00  -1.00   0.50   10.00    --  -90.00  53.00-100.88  356
  5  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00-164.64  356
  6  ω   -152.00 -38.00   0.50   10.00    --  -90.00  38.00 -69.10  228
  7  ω    -46.00 -20.00   0.50   10.00    --  -90.00  59.00 -26.49   52
  8  ω   -163.00 -53.00   0.50   10.00    --  -90.00  59.00 -26.49  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003026000
_diffrn_orient_matrix_UB_12      -0.1035338000
_diffrn_orient_matrix_UB_13      -0.0116929000
_diffrn_orient_matrix_UB_21      0.0601774000
_diffrn_orient_matrix_UB_22      0.0001277000
_diffrn_orient_matrix_UB_23      -0.0171374000
_diffrn_orient_matrix_UB_31      0.0056598000
_diffrn_orient_matrix_UB_32      -0.0067215000
_diffrn_orient_matrix_UB_33      0.1804535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                2574
_reflns_number_total             2673
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 938 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.105
_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)+(0.0719P)²+6.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H4A-O4
 0.88 with sigma of 0.02
 O4-H4B
 0.88 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26389(3) 0.34875(5) 0.58973(12) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.30777(16) 0.3330(3) 0.4018(6) 0.0280(10) Uani 1 1 d . . . . .
O2 O 0.20276(16) 0.3571(3) 0.4572(5) 0.0259(10) Uani 1 1 d . . . . .
O3 O 0.13069(16) 0.3242(3) 0.2462(6) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.25855(14) 0.1989(3) 0.6622(5) 0.0244(9) Uani 1 1 d D . . . .
C17 C 0.0952(2) 0.3322(4) 0.1164(9) 0.0340(16) Uani 1 1 d . . . . .
H17A H 0.1134 0.3192 0.0199 0.051 Uiso 1 1 calc R U . . .
H17B H 0.0815 0.3925 0.1125 0.051 Uiso 1 1 calc R U . . .
H17C H 0.0668 0.2904 0.1295 0.051 Uiso 1 1 calc R U . . .
H4A H 0.285(2) 0.186(5) 0.722(8) 0.041 Uiso 1 1 d D U . . .
H4B H 0.232(2) 0.194(5) 0.726(8) 0.041 Uiso 1 1 d D U . . .
N1 N 0.3294(2) 0.3619(3) 0.7225(7) 0.0243(11) Uani 1 1 d . . . . .
H1 H 0.3492 0.3053 0.7178 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2245(2) 0.3896(4) 0.7861(7) 0.0323(12) Uani 1 1 d . . . . .
H2 H 0.2124 0.3358 0.8427 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3585(2) 0.3533(4) 0.3873(8) 0.0243(12) Uani 1 1 d . . . . .
C2 C 0.3852(2) 0.3244(4) 0.2530(8) 0.0243(12) Uani 1 1 d . . . . .
H2A H 0.3669 0.2925 0.1763 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4384(2) 0.3419(4) 0.2299(9) 0.0295(14) Uani 1 1 d . . . . .
H3 H 0.4552 0.3213 0.1396 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4660(2) 0.3904(5) 0.3432(8) 0.0319(14) Uani 1 1 d . . . . .
H4 H 0.5014 0.4031 0.3287 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4402(2) 0.4197(4) 0.4780(8) 0.0295(14) Uani 1 1 d . . . . .
H5 H 0.4589 0.4519 0.5535 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3870(2) 0.4022(4) 0.5034(8) 0.0241(12) Uani 1 1 d . . . . .
C7 C 0.3619(2) 0.4341(4) 0.6536(8) 0.0267(12) Uani 1 1 d . . . . .
H7A H 0.3889 0.4517 0.7281 0.032 Uiso 1 1 calc R U . . .
H7B H 0.3402 0.4863 0.6321 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3125(2) 0.3769(4) 0.8864(7) 0.0244(12) Uani 1 1 d . . . . .
H8A H 0.3405 0.4055 0.9455 0.029 Uiso 1 1 calc R U . . .
H8B H 0.3045 0.3197 0.9361 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2644(2) 0.4365(4) 0.8864(8) 0.0289(13) Uani 1 1 d . . . . .
H9A H 0.2512 0.4443 0.9928 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2726 0.4952 0.8430 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1790(2) 0.4475(5) 0.7572(9) 0.0357(15) Uani 1 1 d . . . . .
H10A H 0.1912 0.5041 0.7136 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1623 0.4605 0.8573 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1391(2) 0.4086(4) 0.6484(8) 0.0265(13) Uani 1 1 d . . . . .
C12 C 0.0858(2) 0.4203(4) 0.6845(9) 0.0303(14) Uani 1 1 d . . . . .
H12 H 0.0764 0.4428 0.7828 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0474(2) 0.3993(4) 0.5774(10) 0.0320(14) Uani 1 1 d . . . . .
H13 H 0.0123 0.4076 0.6041 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0606(2) 0.3652(5) 0.4269(10) 0.0355(15) Uani 1 1 d . . . . .
H14 H 0.0347 0.3510 0.3537 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1132(2) 0.3536(4) 0.3919(8) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.1535(2) 0.3720(4) 0.5030(8) 0.0236(12) 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 1.961(5) . ?
Cu1 O2 1.925(4) . ?
Cu1 O4 2.312(4) . ?
Cu1 N1 2.024(5) . ?
Cu1 N2 2.037(6) . ?
O1 C1 1.334(7) . ?
O2 C16 1.332(7) . ?
O3 C17 1.431(8) . ?
O3 C15 1.384(8) . ?
O4 H4A 0.87(3) . ?
O4 H4B 0.87(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1 H1 0.9800 . ?
N1 C7 1.475(8) . ?
N1 C8 1.472(8) . ?
N2 H2 0.9800 . ?
N2 C9 1.498(8) . ?
N2 C10 1.463(8) . ?
C1 C2 1.395(9) . ?
C1 C6 1.422(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.393(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(8) . ?
C6 C7 1.502(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.490(9) . ?
C11 C12 1.403(8) . ?
C11 C16 1.396(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(9) . ?
C15 C16 1.422(9) . ?

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 O4 97.74(17) . . ?
O1 Cu1 N1 89.6(2) . . ?
O1 Cu1 N2 168.9(2) . . ?
O2 Cu1 O1 89.70(18) . . ?
O2 Cu1 O4 99.77(16) . . ?
O2 Cu1 N1 170.60(18) . . ?
O2 Cu1 N2 93.4(2) . . ?
N1 Cu1 O4 89.61(17) . . ?
N1 Cu1 N2 85.6(2) . . ?
N2 Cu1 O4 92.3(2) . . ?
C1 O1 Cu1 126.9(4) . . ?
C16 O2 Cu1 127.1(4) . . ?
C15 O3 C17 117.2(5) . . ?
Cu1 O4 H4A 108(5) . . ?
Cu1 O4 H4B 107(5) . . ?
H4A O4 H4B 103(8) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cu1 N1 H1 108.6 . . ?
C7 N1 Cu1 108.2(4) . . ?
C7 N1 H1 108.6 . . ?
C8 N1 Cu1 107.4(4) . . ?
C8 N1 H1 108.6 . . ?
C8 N1 C7 115.3(5) . . ?
Cu1 N2 H2 108.2 . . ?
C9 N2 Cu1 105.5(4) . . ?
C9 N2 H2 108.2 . . ?
C10 N2 Cu1 115.4(5) . . ?
C10 N2 H2 108.2 . . ?
C10 N2 C9 111.1(5) . . ?
O1 C1 C2 118.6(6) . . ?
O1 C1 C6 123.1(6) . . ?
C2 C1 C6 118.2(5) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(6) . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 122.0(5) . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 C7 119.0(6) . . ?
N1 C7 C6 110.2(5) . . ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
N1 C8 C9 109.0(5) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N2 C9 C8 106.2(5) . . ?
N2 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C11 114.6(5) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C12 C11 C10 118.5(6) . . ?
C16 C11 C10 121.2(5) . . ?
C16 C11 C12 119.7(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 H14 121.0 . . ?
O3 C15 C14 122.9(6) . . ?
O3 C15 C16 114.8(5) . . ?
C14 C15 C16 122.3(6) . . ?
O2 C16 C11 124.7(6) . . ?
O2 C16 C15 117.1(6) . . ?
C11 C16 C15 118.0(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 C2 170.1(4) . . . . ?
Cu1 O1 C1 C6 -9.1(8) . . . . ?
Cu1 O2 C16 C11 18.7(8) . . . . ?
Cu1 O2 C16 C15 -164.8(4) . . . . ?
Cu1 N1 C7 C6 -73.1(5) . . . . ?
Cu1 N1 C8 C9 -38.0(5) . . . . ?
Cu1 N2 C9 C8 -45.5(6) . . . . ?
Cu1 N2 C10 C11 55.7(7) . . . . ?
O1 C1 C2 C3 -179.1(5) . . . . ?
O1 C1 C6 C5 179.5(6) . . . . ?
O1 C1 C6 C7 0.7(9) . . . . ?
O3 C15 C16 O2 -1.6(8) . . . . ?
O3 C15 C16 C11 175.1(5) . . . . ?
C17 O3 C15 C14 19.0(8) . . . . ?
C17 O3 C15 C16 -160.4(5) . . . . ?
N1 C8 C9 N2 56.6(6) . . . . ?
N2 C10 C11 C12 139.1(7) . . . . ?
N2 C10 C11 C16 -49.5(9) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C6 C7 N1 44.6(7) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C1 C6 C7 -178.5(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C4 C5 C6 C7 178.6(6) . . . . ?
C5 C6 C7 N1 -134.3(6) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
C7 N1 C8 C9 82.7(6) . . . . ?
C8 N1 C7 C6 166.6(5) . . . . ?
C9 N2 C10 C11 175.7(6) . . . . ?
C10 N2 C9 C8 -171.2(6) . . . . ?
C10 C11 C12 C13 169.3(6) . . . . ?
C10 C11 C16 O2 9.4(9) . . . . ?
C10 C11 C16 C15 -167.0(6) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C12 C11 C16 O2 -179.3(6) . . . . ?
C12 C11 C16 C15 4.2(9) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C13 C14 C15 O3 -177.3(5) . . . . ?
C13 C14 C15 C16 2.0(9) . . . . ?
C14 C15 C16 O2 179.0(6) . . . . ?
C14 C15 C16 C11 -4.3(9) . . . . ?
C16 C11 C12 C13 -2.2(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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.682
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_jd837_auto
_database_code_depnum_ccdc_archive 'CCDC 2086035'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Cu N2 O2'
_chemical_formula_sum            'C28 H36 Cu N2 O2'
_chemical_formula_weight         496.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu H C N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.4670(5)
_cell_length_b                   10.0851(7)
_cell_length_c                   13.7290(9)
_cell_angle_alpha                86.427(6)
_cell_angle_beta                 78.259(5)
_cell_angle_gamma                76.948(5)
_cell_volume                     1250.02(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      71.7860
_cell_measurement_theta_min      4.5060
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8028
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.893
_diffrn_reflns_theta_min         4.501
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.957
_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  72.00   1.00    1.00    --   37.91-101.00 -22.00   87
  2  ω    135.00 174.00   1.00    1.00    --  107.00 101.00  81.00   39
  3  ω     20.00 105.00   1.00    1.00    --   37.91  38.00 -90.00   85
  4  ω     41.00 108.00   1.00    1.00    --   37.91 178.00 120.00   67
  5  ω     27.00 104.00   1.00    1.00    --   37.91  57.00 120.00   77
  6  ω      5.00  76.00   1.00    1.00    --   37.91 -99.00-180.00   71
  7  ω     55.00  97.00   1.00    1.00    --   37.91  19.00  30.00   42
  8  ω     71.00 106.00   1.00    1.00    --  107.00 -77.00 -60.00   35
  9  ω     37.00 127.00   1.00    1.00    --  107.00 -30.00 -60.00   90
 10  ω     75.00 102.00   1.00    1.00    --  107.00 -77.00   0.00   27
 11  ω     39.00  84.00   1.00    1.00    --  107.00-111.00 -90.00   45
 12  ω     41.00  83.00   1.00    1.00    --  107.00-111.00 -60.00   42
 13  ω     48.00  73.00   1.00    1.00    --  107.00 -45.00  30.00   25
 14  ω     86.00 117.00   1.00    1.00    --  107.00 -45.00  30.00   31
 15  ω     41.00 113.00   1.00    1.00    --  107.00 -77.00 150.00   72
 16  ω     82.00 114.00   1.00    1.00    --  107.00 -77.00-150.00   32
 17  ω     67.00 112.00   1.00    1.00    --  107.00 -77.00  60.00   45
 18  ω     90.00 175.00   1.00    1.00    --  107.00  45.00 120.00   85
 19  ω     44.00 110.00   1.00    1.00    --  107.00 -15.00-180.00   66
 20  ω     37.00  62.00   1.00    1.00    --  107.00-111.00-120.00   25
 21  ω     44.00  71.00   1.00    1.00    --  107.00 -77.00   0.00   27
 22  ω     56.00  84.00   1.00    1.00    --  107.00-111.00  60.00   28
 23  ω     37.00 136.00   1.00    1.00    --  107.00 -15.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370887000
_diffrn_orient_matrix_UB_12      0.0763881000
_diffrn_orient_matrix_UB_13      -0.0954504000
_diffrn_orient_matrix_UB_21      0.0333317000
_diffrn_orient_matrix_UB_22      -0.1366658000
_diffrn_orient_matrix_UB_23      -0.0534941000
_diffrn_orient_matrix_UB_31      -0.1628487000
_diffrn_orient_matrix_UB_32      -0.0095920000
_diffrn_orient_matrix_UB_33      0.0341403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3876
_reflns_number_total             4696
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0441
_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)+(0.0489P)²+0.9922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
1.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
1.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32844(4) 0.42906(4) 0.55397(3) 0.01737(12) Uani 1 1 d . . . . .
O1 O 0.34993(19) 0.41610(19) 0.68843(13) 0.0201(4) Uani 1 1 d . . . . .
O2 O 0.1844(2) 0.59445(19) 0.57995(13) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.5060(2) 0.2925(2) 0.51052(16) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.2893(2) 0.4076(2) 0.42359(16) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.4542(3) 0.3365(3) 0.72856(19) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.4415(3) 0.3347(3) 0.83496(19) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.5549(3) 0.2526(3) 0.87470(19) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.547072 0.253104 0.944767 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6812(3) 0.1681(3) 0.81876(19) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.6905(3) 0.1696(3) 0.71825(19) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.774472 0.114832 0.678118 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5787(3) 0.2503(3) 0.67178(19) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.5981(3) 0.2343(3) 0.5660(2) 0.0208(6) Uani 1 1 d . . . . .
H7 H 0.686663 0.175735 0.534145 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5346(3) 0.2671(3) 0.4023(2) 0.0213(6) Uani 1 1 d . . . . .
H8 H 0.580793 0.340403 0.365810 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6339(3) 0.1286(3) 0.3694(2) 0.0237(6) Uani 1 1 d . . . . .
H9A H 0.592567 0.054830 0.407536 0.028 Uiso 1 1 calc R U . . .
H9B H 0.733881 0.122623 0.383019 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6442(3) 0.1109(3) 0.2576(2) 0.0270(6) Uani 1 1 d . . . . .
H10A H 0.696867 0.177799 0.219448 0.032 Uiso 1 1 calc R U . . .
H10B H 0.702251 0.018587 0.238145 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4933(3) 0.1304(3) 0.2315(2) 0.0311(7) Uani 1 1 d . . . . .
H11A H 0.446170 0.055950 0.262669 0.037 Uiso 1 1 calc R U . . .
H11B H 0.504836 0.124521 0.158457 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3922(3) 0.2674(3) 0.2659(2) 0.0228(6) Uani 1 1 d . . . . .
H12A H 0.432359 0.342759 0.229254 0.027 Uiso 1 1 calc R U . . .
H12B H 0.292391 0.272927 0.252084 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3825(3) 0.2806(3) 0.3772(2) 0.0221(6) Uani 1 1 d . . . . .
H13 H 0.340837 0.203342 0.411322 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1857(3) 0.4829(3) 0.3844(2) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.171153 0.455501 0.322894 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0902(3) 0.6058(3) 0.42743(19) 0.0180(5) Uani 1 1 d . . . . .
C16 C -0.0137(3) 0.6790(3) 0.3719(2) 0.0223(6) Uani 1 1 d . . . . .
H16 H -0.021004 0.641974 0.311654 0.027 Uiso 1 1 calc R U . . .
C17 C -0.1045(3) 0.8018(3) 0.4023(2) 0.0249(6) Uani 1 1 d . . . . .
H17 H -0.174339 0.848750 0.364316 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0916(3) 0.8561(3) 0.4907(2) 0.0241(6) Uani 1 1 d . . . . .
H18 H -0.150336 0.942964 0.511176 0.029 Uiso 1 1 calc R U . . .
C19 C 0.0053(3) 0.7854(3) 0.5487(2) 0.0224(6) Uani 1 1 d . . . . .
H19 H 0.009890 0.823824 0.609104 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0980(3) 0.6569(3) 0.5201(2) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.7999(3) 0.0808(3) 0.8716(2) 0.0194(6) Uani 1 1 d . . . . .
C22 C 0.9076(3) -0.0266(3) 0.8032(2) 0.0336(7) Uani 1 1 d . . . . .
H22A H 0.853195 -0.087367 0.781225 0.050 Uiso 1 1 calc R U . . .
H22B H 0.981502 -0.079566 0.839250 0.050 Uiso 1 1 calc R U . . .
H22C H 0.957109 0.018391 0.745051 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8880(4) 0.1738(3) 0.9041(3) 0.0389(8) Uani 1 1 d . . . . .
H23A H 0.939562 0.215754 0.845285 0.058 Uiso 1 1 calc R U . . .
H23B H 0.960391 0.120233 0.941154 0.058 Uiso 1 1 calc R U . . .
H23C H 0.820526 0.245033 0.946792 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7274(4) 0.0069(4) 0.9616(3) 0.0438(9) Uani 1 1 d . . . . .
H24A H 0.665566 0.073662 1.010147 0.066 Uiso 1 1 calc R U . . .
H24B H 0.804095 -0.052876 0.992114 0.066 Uiso 1 1 calc R U . . .
H24C H 0.665995 -0.047750 0.940311 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3016(3) 0.4150(3) 0.90134(19) 0.0195(5) Uani 1 1 d . . . . .
C26 C 0.2764(3) 0.5672(3) 0.8753(2) 0.0248(6) Uani 1 1 d . . . . .
H26A H 0.359489 0.602773 0.887160 0.037 Uiso 1 1 calc R U . . .
H26B H 0.184583 0.615377 0.916970 0.037 Uiso 1 1 calc R U . . .
H26C H 0.269008 0.581040 0.805053 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1683(3) 0.3604(3) 0.8866(2) 0.0260(6) Uani 1 1 d . . . . .
H27A H 0.154943 0.377259 0.817676 0.039 Uiso 1 1 calc R U . . .
H27B H 0.079109 0.406834 0.931751 0.039 Uiso 1 1 calc R U . . .
H27C H 0.185905 0.262305 0.901155 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3084(3) 0.3995(3) 1.0125(2) 0.0255(6) Uani 1 1 d . . . . .
H28A H 0.319697 0.303258 1.032514 0.038 Uiso 1 1 calc R U . . .
H28B H 0.216893 0.452352 1.051590 0.038 Uiso 1 1 calc R U . . .
H28C H 0.392838 0.432929 1.024249 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8913(18) . ?
Cu1 O2 1.9022(18) . ?
Cu1 N1 1.931(2) . ?
Cu1 N2 1.934(2) . ?
O1 C1 1.316(3) . ?
O2 C20 1.311(3) . ?
N1 C7 1.291(3) . ?
N1 C8 1.482(3) . ?
N2 C13 1.479(3) . ?
N2 C14 1.287(3) . ?
C1 C2 1.440(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.384(3) . ?
C2 C25 1.535(3) . ?
C3 C4 1.412(4) . ?
C4 C5 1.364(4) . ?
C4 C21 1.540(3) . ?
C5 C6 1.418(3) . ?
C6 C7 1.441(4) . ?
C8 C9 1.533(4) . ?
C8 C13 1.523(4) . ?
C9 C10 1.537(4) . ?
C10 C11 1.510(4) . ?
C11 C12 1.533(4) . ?
C12 C13 1.523(4) . ?
C14 C15 1.438(4) . ?
C15 C16 1.415(3) . ?
C15 C20 1.423(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.400(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.419(4) . ?
C21 C22 1.527(4) . ?
C21 C23 1.527(4) . ?
C21 C24 1.524(4) . ?
C25 C26 1.531(4) . ?
C25 C27 1.539(4) . ?
C25 C28 1.537(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 Cu1 O2 90.46(8) . . ?
O1 Cu1 N1 93.75(8) . . ?
O1 Cu1 N2 167.64(9) . . ?
O2 Cu1 N1 165.21(9) . . ?
O2 Cu1 N2 94.49(8) . . ?
N1 Cu1 N2 84.30(9) . . ?
C1 O1 Cu1 128.63(17) . . ?
C20 O2 Cu1 126.06(17) . . ?
C7 N1 Cu1 125.18(19) . . ?
C7 N1 C8 121.9(2) . . ?
C8 N1 Cu1 112.80(16) . . ?
C13 N2 Cu1 111.19(16) . . ?
C14 N2 Cu1 126.08(19) . . ?
C14 N2 C13 122.3(2) . . ?
O1 C1 C2 119.2(2) . . ?
O1 C1 C6 122.8(2) . . ?
C6 C1 C2 117.9(2) . . ?
C1 C2 C25 120.3(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C25 121.8(2) . . ?
C2 C3 C4 124.8(2) . . ?
C3 C4 C21 120.0(2) . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C21 123.4(2) . . ?
C4 C5 C6 122.1(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 C7 123.3(2) . . ?
C5 C6 C7 116.0(2) . . ?
N1 C7 C6 125.9(2) . . ?
N1 C8 C9 115.3(2) . . ?
N1 C8 C13 105.1(2) . . ?
C13 C8 C9 110.3(2) . . ?
C8 C9 C10 109.9(2) . . ?
C11 C10 C9 111.8(2) . . ?
C10 C11 C12 112.6(2) . . ?
C13 C12 C11 109.1(2) . . ?
N2 C13 C8 106.3(2) . . ?
N2 C13 C12 116.7(2) . . ?
C12 C13 C8 111.6(2) . . ?
N2 C14 C15 124.5(2) . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C20 119.6(2) . . ?
C20 C15 C14 123.5(2) . . ?
C17 C16 C15 122.2(3) . . ?
C16 C17 C18 118.4(2) . . ?
C19 C18 C17 121.1(3) . . ?
C18 C19 C20 121.6(3) . . ?
O2 C20 C15 124.9(2) . . ?
O2 C20 C19 118.1(2) . . ?
C19 C20 C15 117.0(2) . . ?
C22 C21 C4 111.9(2) . . ?
C23 C21 C4 108.6(2) . . ?
C23 C21 C22 108.1(3) . . ?
C24 C21 C4 110.2(2) . . ?
C24 C21 C22 107.7(3) . . ?
C24 C21 C23 110.3(3) . . ?
C2 C25 C27 108.6(2) . . ?
C2 C25 C28 112.6(2) . . ?
C26 C25 C2 111.3(2) . . ?
C26 C25 C27 109.5(2) . . ?
C26 C25 C28 107.3(2) . . ?
C28 C25 C27 107.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_jd515
_database_code_depnum_ccdc_archive 'CCDC 2086039'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 Cu2 F2 N4 O4'
_chemical_formula_sum            'C40 H46 Cu2 F2 N4 O4'
_chemical_formula_weight         811.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H50 Cu1 N2 O2 F1 '
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   9.0899(5)
_cell_length_b                   9.3275(6)
_cell_length_c                   10.9768(5)
_cell_angle_alpha                79.623(5)
_cell_angle_beta                 89.276(4)
_cell_angle_gamma                67.850(5)
_cell_volume                     846.33(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.7800
_cell_measurement_theta_min      5.1730
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17272
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.054
_diffrn_reflns_theta_min         5.214
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  82.00   1.00    5.00    --    0.00  20.00   0.00  107
  2  ω   -104.00  69.00   1.00    5.00    --  -20.00  58.00 -26.82  173
  3  ω    -65.00  41.00   1.00   18.00    --  -48.00  60.00-120.76  106
  4  ω      7.00  35.00   1.00   18.00    --  -52.00  41.00  69.88   28
  5  ω    -21.00  37.00   1.00   18.00    --  -52.00  55.00 135.57   58
  6  ω      1.00  29.00   1.00   18.00    --  -60.00  48.00 161.59   28
  7  ω   -123.00 -79.00   1.00   18.00    --  -60.00  48.00 161.59   44
  8  ω     -3.00  25.00   1.00   18.00    --  -64.00  57.00  24.14   28
  9  ω     -9.00  25.00   1.00   18.00    --  -64.00  50.00  70.79   34
 10  ω   -135.00-107.00   1.00   18.00    --  -64.00  57.00  24.14   28
 11  ω    -16.00  20.00   1.00   18.00    --  -68.00  53.00 -16.41   36
 12  ω    -29.00   0.00   1.00   18.00    --  -89.00  58.00  64.61   29
 13  ω   -101.00   0.00   1.00   18.00    --  -89.00  54.00 -39.62  101
 14  ω   -140.00   0.00   1.00   18.00    --  -89.00  59.00 -68.31  140
 15  ω    -66.00   0.00   1.00   18.00    --  -89.00  60.00 -86.75   66
 16  ω    -29.00   0.00   1.00   18.00    --  -89.00  57.00  -3.76   29
 17  ω    -98.00 -70.00   1.00   18.00    --  -89.00  57.00  -3.76   28
 18  ω   -106.00 -77.00   1.00   18.00    --  -89.00  60.00 -86.75   29
 19  ω   -177.00   0.00   1.00   18.00    --  -89.00  59.00  83.76  177
 20  ω   -178.00-140.00   1.00   18.00    --  -89.00  60.00 -86.75   38
 21  ω    -25.00   0.00   1.00   18.00    --  -89.00  60.00 -50.06   25
 22  ω   -128.00  -1.00   1.00   18.00    --  -89.00  58.00 134.22  127
 23  ω   -117.00 -89.00   1.00   18.00    --  -89.00  57.00  48.81   28
 24  ω   -161.00-132.00   1.00   18.00    --  -89.00  60.00 -50.06   29
 25  ω   -119.00   0.00   1.00   18.00    --  -89.00  59.00 -18.24  119
 26  ω    -90.00 -45.00   1.00   18.00    --  -89.00  58.00  64.61   45
 27  ω    -28.00   0.00   1.00   18.00    --  -89.00  56.00-151.72   28
 28  ω    -93.00 -60.00   1.00   18.00    --  -89.00  59.00 111.86   33
 29  ω    -56.00   0.00   1.00   18.00    --  -89.00  59.00 111.86   56
 30  ω   -173.00-134.00   1.00   18.00    --  -89.00  60.00-170.46   39
 31  ω    -29.00   0.00   1.00   18.00    --  -89.00  50.00 150.00   29
 32  ω    -99.00 -31.00   1.00   18.00    --  -89.00  56.00-151.72   68
 33  ω    -97.00 -48.00   1.00   18.00    --  -89.00  50.00 150.00   49
 34  ω   -125.00   0.00   1.00   18.00    --  -89.00  58.00 173.83  125
 35  ω   -129.00   0.00   1.00   18.00    --  -89.00  60.00  21.49  129
 36  ω   -148.00  -1.00   1.00   18.00    --  -89.00  55.00-111.95  147
 37  ω   -103.00 -47.00   1.00   18.00    --  -89.00  58.00  35.34   56
 38  ω    -25.00   0.00   1.00   18.00    --  -89.00  58.00  35.34   25
 39  ω    -30.00   0.00   1.00   18.00    --  -89.00  60.00-170.46   30
 40  ω    -66.00 -36.00   1.00   18.00    --  -89.00  60.00-170.46   30
 41  ω    -60.00  -4.00   1.00   18.00    --  -89.00  57.00  48.81   56
 42  ω   -114.00 -59.00   1.00   18.00    --  -89.00  59.00 106.82   55
 43  ω    -25.00   0.00   1.00   18.00    --  -89.00  59.00 106.82   25
 44  ω   -136.00-108.00   1.00   18.00    --  -89.00  57.00-131.74   28
 45  ω    -87.00   0.00   1.00   18.00    --  -89.00  57.00-131.74   87
 46  ω   -167.00-138.00   1.00   18.00    --  -89.00  60.00  21.49   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1779631000
_diffrn_orient_matrix_UB_12      -0.0630351000
_diffrn_orient_matrix_UB_13      -0.0257235000
_diffrn_orient_matrix_UB_21      0.0363941000
_diffrn_orient_matrix_UB_22      -0.1214617000
_diffrn_orient_matrix_UB_23      0.1221988000
_diffrn_orient_matrix_UB_31      -0.0247347000
_diffrn_orient_matrix_UB_32      -0.1193968000
_diffrn_orient_matrix_UB_33      -0.0695615000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2703
_reflns_number_total             3029
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.061
_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)+(0.0928P)²+4.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C8(H8), C13(H13)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7B,H7A), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17247(8) 0.49841(8) 0.46766(6) 0.0205(3) Uani 1 1 d . . . . .
F1 F -0.1471(5) 1.1952(4) 0.1136(4) 0.0492(10) Uani 1 1 d . . . . .
O1 O -0.0317(4) 0.6678(4) 0.4747(3) 0.0223(7) Uani 1 1 d . . . . .
O2 O 0.2489(4) 0.5210(4) 0.6210(3) 0.0213(7) Uani 1 1 d . . . . .
N1 N 0.1485(5) 0.5232(5) 0.2807(4) 0.0245(9) Uani 1 1 d . . . . .
H1 H 0.222742 0.570568 0.245009 0.029 Uiso 1 1 calc R . . . .
N2 N 0.3615(5) 0.3001(5) 0.4569(4) 0.0223(9) Uani 1 1 d . . . . .
H2 H 0.340415 0.211794 0.505774 0.027 Uiso 1 1 calc R . . . .
C1 C -0.0676(5) 0.7978(6) 0.3852(5) 0.0218(10) Uani 1 1 d . . . . .
C2 C -0.1126(5) 0.9468(6) 0.4162(5) 0.0229(11) Uani 1 1 d . . . . .
H2A H -0.124636 0.956532 0.498978 0.027 Uiso 1 1 calc R . . . .
C3 C -0.1398(6) 1.0816(6) 0.3252(5) 0.0273(12) Uani 1 1 d . . . . .
H3 H -0.166052 1.179844 0.346809 0.033 Uiso 1 1 calc R . . . .
C4 C -0.1268(6) 1.0653(6) 0.2030(5) 0.0264(11) Uani 1 1 d . . . . .
C5 C -0.0880(6) 0.9221(6) 0.1686(5) 0.0250(11) Uani 1 1 d . . . . .
H5 H -0.080864 0.914917 0.085128 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0593(6) 0.7869(6) 0.2590(5) 0.0225(10) Uani 1 1 d . . . . .
C7 C -0.0133(6) 0.6274(6) 0.2232(5) 0.0241(11) Uani 1 1 d . . . . .
H7B H -0.089912 0.581282 0.252103 0.029 Uiso 1 1 calc R . . . .
H7A H -0.012912 0.638467 0.133674 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2077(6) 0.3593(6) 0.2576(5) 0.0225(10) Uani 1 1 d . . . . .
H8 H 0.137515 0.307950 0.295311 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2179(6) 0.3465(6) 0.1221(5) 0.0275(11) Uani 1 1 d . . . . .
H9A H 0.279770 0.404829 0.082382 0.033 Uiso 1 1 calc R . . . .
H9B H 0.111775 0.393874 0.081849 0.033 Uiso 1 1 calc R . . . .
C10 C 0.2946(6) 0.1755(6) 0.1051(5) 0.0267(11) Uani 1 1 d . . . . .
H10A H 0.225751 0.120411 0.135175 0.032 Uiso 1 1 calc R . . . .
H10B H 0.306131 0.172960 0.017449 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4571(6) 0.0913(6) 0.1745(5) 0.0251(11) Uani 1 1 d . . . . .
H11A H 0.530194 0.137557 0.137099 0.030 Uiso 1 1 calc R . . . .
H11B H 0.498379 -0.018852 0.167332 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4470(6) 0.1038(6) 0.3124(5) 0.0253(11) Uani 1 1 d . . . . .
H12A H 0.383164 0.047751 0.352059 0.030 Uiso 1 1 calc R . . . .
H12B H 0.552885 0.055189 0.353204 0.030 Uiso 1 1 calc R . . . .
C13 C 0.3727(6) 0.2768(6) 0.3262(5) 0.0219(10) Uani 1 1 d . . . . .
H13 H 0.441015 0.329084 0.286315 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5136(5) 0.2956(6) 0.5094(5) 0.0216(10) Uani 1 1 d . . . . .
H14A H 0.539540 0.379171 0.459968 0.026 Uiso 1 1 calc R . . . .
H14B H 0.597537 0.196102 0.502014 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5115(5) 0.3134(5) 0.6425(5) 0.0195(10) Uani 1 1 d . . . . .
C16 C 0.6490(6) 0.2234(6) 0.7199(5) 0.0226(11) Uani 1 1 d . . . . .
H16 H 0.734575 0.150539 0.688501 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6610(6) 0.2403(6) 0.8425(5) 0.0246(11) Uani 1 1 d . . . . .
H17 H 0.752893 0.179413 0.892631 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5333(6) 0.3496(6) 0.8882(5) 0.0234(11) Uani 1 1 d . . . . .
H18 H 0.539373 0.362424 0.969847 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3956(6) 0.4405(6) 0.8129(5) 0.0231(11) Uani 1 1 d . . . . .
H19 H 0.311105 0.513196 0.845482 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3814(5) 0.4254(5) 0.6906(4) 0.0195(10) 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 2.359(3) 2_566 ?
Cu1 O1 1.944(3) . ?
Cu1 O2 1.905(3) . ?
Cu1 N1 2.028(4) . ?
Cu1 N2 2.016(4) . ?
F1 C4 1.368(6) . ?
O1 C1 1.350(6) . ?
O2 C20 1.340(6) . ?
N1 H1 0.9800 . ?
N1 C7 1.493(6) . ?
N1 C8 1.486(6) . ?
N2 H2 0.9800 . ?
N2 C13 1.486(6) . ?
N2 C14 1.487(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.406(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.400(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(8) . ?
C4 C5 1.369(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(7) . ?
C6 C7 1.510(7) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.511(7) . ?
C8 C13 1.536(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.527(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.538(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.532(7) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.499(7) . ?
C15 C16 1.403(7) . ?
C15 C20 1.421(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(7) . ?

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 O1 84.52(14) . 2_566 ?
O1 Cu1 N1 93.11(15) . . ?
O1 Cu1 N2 169.97(16) . . ?
O2 Cu1 O1 104.51(14) . 2_566 ?
O2 Cu1 O1 91.79(14) . . ?
O2 Cu1 N1 156.55(17) . . ?
O2 Cu1 N2 94.06(15) . . ?
N1 Cu1 O1 98.78(15) . 2_566 ?
N2 Cu1 O1 86.13(14) . 2_566 ?
N2 Cu1 N1 84.73(17) . . ?
Cu1 O1 Cu1 95.48(14) . 2_566 ?
C1 O1 Cu1 130.1(3) . 2_566 ?
C1 O1 Cu1 116.3(3) . . ?
C20 O2 Cu1 128.4(3) . . ?
Cu1 N1 H1 107.1 . . ?
C7 N1 Cu1 115.1(3) . . ?
C7 N1 H1 107.1 . . ?
C8 N1 Cu1 104.7(3) . . ?
C8 N1 H1 107.1 . . ?
C8 N1 C7 115.1(4) . . ?
Cu1 N2 H2 107.1 . . ?
C13 N2 Cu1 109.2(3) . . ?
C13 N2 H2 107.1 . . ?
C13 N2 C14 112.0(4) . . ?
C14 N2 Cu1 113.9(3) . . ?
C14 N2 H2 107.1 . . ?
O1 C1 C2 120.5(5) . . ?
O1 C1 C6 121.1(4) . . ?
C2 C1 C6 118.4(4) . . ?
C1 C2 H2A 119.4 . . ?
C1 C2 C3 121.3(5) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
F1 C4 C3 119.0(5) . . ?
F1 C4 C5 119.0(5) . . ?
C5 C4 C3 122.0(5) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 119.3(4) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C7 120.8(5) . . ?
N1 C7 C6 108.9(4) . . ?
N1 C7 H7B 109.9 . . ?
N1 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
H7B C7 H7A 108.3 . . ?
N1 C8 H8 108.7 . . ?
N1 C8 C9 114.6(4) . . ?
N1 C8 C13 105.3(4) . . ?
C9 C8 H8 108.7 . . ?
C9 C8 C13 110.7(4) . . ?
C13 C8 H8 108.7 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.0(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.6(4) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.5(4) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N2 C13 C8 109.7(4) . . ?
N2 C13 C12 114.1(4) . . ?
N2 C13 H13 107.3 . . ?
C8 C13 H13 107.3 . . ?
C12 C13 C8 110.9(4) . . ?
C12 C13 H13 107.3 . . ?
N2 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
N2 C14 C15 114.5(4) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 C20 118.9(4) . . ?
C20 C15 C14 122.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
O2 C20 C15 122.6(4) . . ?
O2 C20 C19 119.0(4) . . ?
C19 C20 C15 118.4(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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.242
