# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_jp259
_database_code_depnum_ccdc_archive 'CCDC 2376874'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cu N6, 2(Cl O4), H2 O'
_chemical_formula_sum            'C30 H24 Cl2 Cu N6 O9'
_chemical_formula_weight         746.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H22N6CuCl2O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7098(2)
_cell_length_b                   8.8878(2)
_cell_length_c                   19.9949(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.082(2)
_cell_angle_gamma                90
_cell_volume                     1532.45(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    104.1(5)
_cell_measurement_theta_max      74.2270
_cell_measurement_theta_min      5.2800
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11292
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        67.490
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -36.00   0.50    0.69    --  -47.28 -50.00 -66.00  104
  2  ω     34.00  81.00   0.50    0.69    --   47.28  50.00  80.00   94
  3  ω    -13.00  55.00   0.50    0.69    --   47.28 -50.00 -66.00  136
  4  ω    -51.00 -21.00   0.50    2.74    --  -91.75  50.00  80.00   60
  5  ω   -163.00 -85.00   0.50    2.74    --  -91.75 -50.00 -66.00  156
  6  ω    153.00 178.00   0.50    2.74    --  105.91  50.00  80.00   50
  7  ω    111.00 137.00   0.50    2.74    --  105.91  50.00  80.00   52
  8  ω     34.00  59.00   0.50    2.74    --  105.91 -50.00 -66.00   50
  9  ω   -117.00 -73.00   0.50    0.69    --  -47.28-125.00-120.00   88
 10  ω   -113.00 -85.00   0.50    0.69    --  -47.28-125.00  60.00   56
 11  ω    -63.00 -35.00   0.50    0.69    --  -47.28 -38.00-120.00   56
 12  ω    -35.00   7.00   0.50    0.69    --  -47.28  50.00  80.00   84
 13  ω   -120.00 -88.00   0.50    0.69    --  -47.28 -38.00-120.00   64
 14  ω    -68.00 -43.00   0.50    2.74    --  -91.75  61.00 -90.00   50
 15  ω   -105.00 -76.00   0.50    2.74    --  -91.75 -61.00   0.00   58
 16  ω    -48.00 -23.00   0.50    2.74    --  -91.75  45.00-150.00   50
 17  ω   -162.00-110.00   0.50    2.74    --  -91.75 -61.00   0.00  104
 18  ω    -45.00 -19.00   0.50    2.74    --  -91.75  61.00-180.00   52
 19  ω    -47.00 -22.00   0.50    2.74    --  -91.75  45.00  60.00   50
 20  ω    -64.00 -38.00   0.50    2.74    --  -91.75  61.00 -60.00   52
 21  ω    -45.00 -20.00   0.50    2.74    --  -91.75  45.00  30.00   50
 22  ω    -48.00 -23.00   0.50    2.74    --  -91.75  45.00 -90.00   50
 23  ω     45.00  73.00   0.50    2.74    --  105.91 -61.00  30.00   56
 24  ω    101.00 173.00   0.50    2.74    --  105.91  45.00   0.00  144
 25  ω    105.00 178.00   0.50    2.74    --  105.91 125.00 -90.00  146
 26  ω     42.00  67.00   0.50    2.74    --  105.91 -61.00-180.00   50
 27  ω     40.00 112.00   0.50    2.74    --  105.91-125.00 150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1372455000
_diffrn_orient_matrix_UB_12      0.1054577000
_diffrn_orient_matrix_UB_13      -0.0071378000
_diffrn_orient_matrix_UB_21      0.0353836000
_diffrn_orient_matrix_UB_22      0.0129312000
_diffrn_orient_matrix_UB_23      0.0774837000
_diffrn_orient_matrix_UB_31      0.1087016000
_diffrn_orient_matrix_UB_32      -0.1369767000
_diffrn_orient_matrix_UB_33      0.0018358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.526
_reflns_Friedel_fraction_max     0.526
_reflns_number_gt                3978
_reflns_number_total             4308
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.047
_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)+(0.0559P)²+1.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cl2-O5 \\sim Cl2-O5A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2-O6A
 with sigma of 0.02
 Cl2-O7 \\sim Cl2-O7A
 with sigma of 0.02
 Cl2-O8 \\sim Cl2-O8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O7 \\sim O5 \\sim O6 \\sim O8 \\sim O5A \\sim O6A \\sim O7A \\sim
O8A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
4. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C29(H29), C18(H18), C23(H23), C22(H22), C28(H28),
 C27(H27), C1(H1), C15(H15), C16(H16), C9(H9), C30(H30), C19(H19), C24(H24),
 C2(H2), C7(H7), C12(H12), C17(H17), C4(H4), C8(H8), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73393(7) 0.32408(9) 0.74148(4) 0.0240(2) Uani 1 1 d . . . . .
Cl1 Cl 0.21366(15) 0.3197(2) 0.44238(7) 0.0366(3) Uani 1 1 d . . . . .
Cl2 Cl 0.24919(18) 0.2604(2) 0.93851(7) 0.0446(4) Uani 1 1 d D U . . .
N3 N 0.5041(5) 0.4142(5) 0.7152(2) 0.0236(9) Uani 1 1 d . . . . .
O4 O 0.3271(5) 0.2572(5) 0.4041(2) 0.0380(10) Uani 1 1 d . . . . .
N5 N 0.7484(4) 0.3118(6) 0.8420(2) 0.0226(9) Uani 1 1 d . . . . .
N2 N 0.7186(5) 0.3435(5) 0.6426(2) 0.0237(10) Uani 1 1 d . . . . .
N6 N 0.8345(5) 0.5437(5) 0.7762(2) 0.0239(9) Uani 1 1 d . . . . .
O2 O 0.2288(5) 0.4801(5) 0.4444(2) 0.0423(11) Uani 1 1 d . . . . .
N1 N 0.9538(5) 0.2351(5) 0.7223(2) 0.0259(10) Uani 1 1 d . . . . .
O1 O 0.2373(7) 0.2641(6) 0.5092(2) 0.0596(14) Uani 1 1 d . . . . .
O5 O 0.098(2) 0.220(4) 0.9461(18) 0.050(6) Uani 0.43(2) 1 d D U P A 1
N4 N 0.6498(5) 0.0932(5) 0.7573(2) 0.0239(9) Uani 1 1 d . . . . .
O6 O 0.298(3) 0.291(5) 1.0086(10) 0.046(6) Uani 0.43(2) 1 d D U P A 1
C10 C 0.5921(6) 0.4090(6) 0.6066(3) 0.0252(11) Uani 1 1 d . . . . .
C20 C 0.6393(6) 0.0653(6) 0.8225(3) 0.0237(11) Uani 1 1 d . . . . .
C26 C 0.8555(6) 0.5592(6) 0.8438(3) 0.0241(11) Uani 1 1 d . . . . .
C25 C 0.8035(6) 0.4282(6) 0.8811(3) 0.0241(11) Uani 1 1 d . . . . .
O3 O 0.0589(5) 0.2826(8) 0.4097(3) 0.0688(19) Uani 1 1 d . . . . .
C6 C 0.8379(6) 0.2991(6) 0.6105(3) 0.0257(12) Uani 1 1 d . . . . .
C5 C 0.9661(6) 0.2277(6) 0.6567(3) 0.0256(11) Uani 1 1 d . . . . .
C14 C 0.2590(6) 0.5113(7) 0.7345(3) 0.0299(13) Uani 1 1 d . . . . .
H14 H 0.187126 0.531154 0.765016 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6974(6) 0.1855(6) 0.8709(3) 0.0253(11) Uani 1 1 d . . . . .
C13 C 0.2246(7) 0.5498(7) 0.6667(3) 0.0316(13) Uani 1 1 d . . . . .
H13 H 0.129202 0.597863 0.650454 0.038 Uiso 1 1 calc R U . . .
C29 C 0.9453(7) 0.7878(6) 0.7667(3) 0.0333(14) Uani 1 1 d . . . . .
H29 H 0.974934 0.866423 0.738970 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5273(6) -0.1755(8) 0.7936(3) 0.0360(12) Uani 1 1 d . . . . .
H18 H 0.483055 -0.267370 0.805922 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4696(6) 0.4492(6) 0.6493(3) 0.0238(11) Uani 1 1 d . . . . .
C23 C 0.7584(6) 0.2953(7) 0.9801(3) 0.0319(14) Uani 1 1 d . . . . .
H23 H 0.761860 0.290286 1.027753 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7019(6) 0.1743(7) 0.9399(3) 0.0291(12) Uani 1 1 d . . . . .
H22 H 0.667108 0.085542 0.959589 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9679(7) 0.8008(7) 0.8357(3) 0.0353(13) Uani 1 1 d . . . . .
H28 H 1.014598 0.889020 0.856228 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9231(7) 0.6862(7) 0.8757(3) 0.0323(13) Uani 1 1 d . . . . .
H27 H 0.938299 0.694340 0.923545 0.039 Uiso 1 1 calc R U . . .
C1 C 1.0659(7) 0.1770(7) 0.7680(3) 0.0319(13) Uani 1 1 d . . . . .
H1 H 1.056782 0.183226 0.814752 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4006(6) 0.4431(6) 0.7570(3) 0.0258(11) Uani 1 1 d . . . . .
H15 H 0.424427 0.416243 0.803245 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6049(6) -0.0120(7) 0.7110(3) 0.0300(13) Uani 1 1 d . . . . .
H16 H 0.615896 0.007738 0.665226 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5827(6) 0.4319(7) 0.5388(3) 0.0315(13) Uani 1 1 d . . . . .
H9 H 0.493288 0.477436 0.514324 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8777(6) 0.6563(7) 0.7383(3) 0.0290(12) Uani 1 1 d . . . . .
H30 H 0.861737 0.646026 0.690581 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5762(6) -0.0682(6) 0.8428(3) 0.0287(12) Uani 1 1 d . . . . .
H19 H 0.566837 -0.085645 0.888963 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8096(6) 0.4234(7) 0.9503(3) 0.0291(12) Uani 1 1 d . . . . .
H24 H 0.848439 0.506684 0.977302 0.035 Uiso 1 1 calc R U . . .
C2 C 1.1953(7) 0.1077(7) 0.7477(3) 0.0376(15) Uani 1 1 d . . . . .
H2 H 1.274402 0.067493 0.780383 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8350(6) 0.3204(8) 0.5422(3) 0.0331(11) Uani 1 1 d . . . . .
H7 H 0.919876 0.289556 0.520414 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3303(6) 0.5176(6) 0.6231(3) 0.0291(12) Uani 1 1 d . . . . .
H12 H 0.308361 0.541604 0.576444 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5432(6) -0.1482(7) 0.7270(3) 0.0345(15) Uani 1 1 d . . . . .
H17 H 0.512553 -0.221155 0.693004 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0913(6) 0.1591(7) 0.6330(3) 0.0333(13) Uani 1 1 d . . . . .
H4 H 1.097246 0.154035 0.586023 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7061(7) 0.3876(7) 0.5058(3) 0.0349(13) Uani 1 1 d . . . . .
H8 H 0.701706 0.403358 0.458534 0.042 Uiso 1 1 calc R U . . .
C3 C 1.2074(7) 0.0982(8) 0.6798(4) 0.0395(16) Uani 1 1 d . . . . .
H3 H 1.294367 0.050304 0.665130 0.047 Uiso 1 1 calc R U . . .
O7 O 0.277(2) 0.357(2) 0.8895(7) 0.072(5) Uani 0.43(2) 1 d D U P A 1
O8 O 0.3262(15) 0.114(2) 0.9227(9) 0.064(5) Uani 0.43(2) 1 d D U P A 1
O9 O 0.4409(10) 0.6237(8) 0.9068(3) 0.085(2) Uani 1 1 d G . . . .
H9A H 0.396062 0.537011 0.909937 0.128 Uiso 1 1 d G U . . .
H9B H 0.493792 0.638139 0.946503 0.128 Uiso 1 1 d G U . . .
O5A O 0.1023(17) 0.184(2) 0.9331(12) 0.035(4) Uani 0.57(2) 1 d D U P A 2
O6A O 0.338(2) 0.288(4) 1.0030(7) 0.047(5) Uani 0.57(2) 1 d D U P A 2
O7A O 0.2084(15) 0.4129(13) 0.9077(7) 0.059(3) Uani 0.57(2) 1 d D U P A 2
O8A O 0.3448(10) 0.1947(17) 0.8968(5) 0.049(3) Uani 0.57(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.151(4) . ?
Cu1 N5 1.998(4) . ?
Cu1 N2 1.971(4) . ?
Cu1 N6 2.211(5) . ?
Cu1 N1 2.156(4) . ?
Cu1 N4 2.216(5) . ?
Cl1 O4 1.443(4) . ?
Cl1 O2 1.432(5) . ?
Cl1 O1 1.413(5) . ?
Cl1 O3 1.451(5) . ?
Cl2 O5 1.398(17) . ?
Cl2 O6 1.433(16) . ?
Cl2 O7 1.350(12) . ?
Cl2 O8 1.515(15) . ?
Cl2 O5A 1.440(11) . ?
Cl2 O6A 1.429(12) . ?
Cl2 O7A 1.510(10) . ?
Cl2 O8A 1.388(8) . ?
N3 C11 1.345(7) . ?
N3 C15 1.337(7) . ?
N5 C25 1.345(7) . ?
N5 C21 1.366(8) . ?
N2 C10 1.359(7) . ?
N2 C6 1.355(7) . ?
N6 C26 1.345(7) . ?
N6 C30 1.340(8) . ?
N1 C5 1.333(7) . ?
N1 C1 1.343(7) . ?
N4 C20 1.343(7) . ?
N4 C16 1.334(7) . ?
C10 C11 1.500(7) . ?
C10 C9 1.362(8) . ?
C20 C21 1.482(8) . ?
C20 C19 1.393(8) . ?
C26 C25 1.488(8) . ?
C26 C27 1.387(8) . ?
C25 C24 1.377(8) . ?
C6 C5 1.487(7) . ?
C6 C7 1.375(8) . ?
C5 C4 1.389(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(9) . ?
C14 C15 1.390(8) . ?
C21 C22 1.378(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(9) . ?
C29 C30 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(9) . ?
C18 C17 1.381(9) . ?
C11 C12 1.392(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(8) . ?
C23 C24 1.387(8) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(9) . ?
C27 H27 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.394(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(9) . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?
C24 H24 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(9) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
O9 H9A 0.8697 . ?
O9 H9B 0.8696 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N6 93.56(16) . . ?
N3 Cu1 N1 155.83(18) . . ?
N3 Cu1 N4 93.70(16) . . ?
N5 Cu1 N3 101.02(16) . . ?
N5 Cu1 N6 76.48(19) . . ?
N5 Cu1 N1 103.11(17) . . ?
N5 Cu1 N4 77.39(19) . . ?
N2 Cu1 N3 78.03(17) . . ?
N2 Cu1 N5 178.1(2) . . ?
N2 Cu1 N6 101.86(18) . . ?
N2 Cu1 N1 77.88(17) . . ?
N2 Cu1 N4 104.30(18) . . ?
N6 Cu1 N4 153.77(17) . . ?
N1 Cu1 N6 93.29(16) . . ?
N1 Cu1 N4 90.30(16) . . ?
O4 Cl1 O3 109.6(3) . . ?
O2 Cl1 O4 109.3(3) . . ?
O2 Cl1 O3 108.3(3) . . ?
O1 Cl1 O4 110.4(3) . . ?
O1 Cl1 O2 108.7(3) . . ?
O1 Cl1 O3 110.5(3) . . ?
O5 Cl2 O6 96(2) . . ?
O5 Cl2 O8 104.7(14) . . ?
O6 Cl2 O8 106.8(19) . . ?
O7 Cl2 O5 120.9(19) . . ?
O7 Cl2 O6 122(2) . . ?
O7 Cl2 O8 105.1(10) . . ?
O5A Cl2 O7A 103.8(11) . . ?
O6A Cl2 O5A 120.7(16) . . ?
O6A Cl2 O7A 106.3(17) . . ?
O8A Cl2 O5A 110.9(9) . . ?
O8A Cl2 O6A 108.7(11) . . ?
O8A Cl2 O7A 105.0(7) . . ?
C11 N3 Cu1 113.4(3) . . ?
C15 N3 Cu1 127.2(4) . . ?
C15 N3 C11 119.3(4) . . ?
C25 N5 Cu1 120.7(4) . . ?
C25 N5 C21 119.7(5) . . ?
C21 N5 Cu1 119.5(4) . . ?
C10 N2 Cu1 120.3(3) . . ?
C6 N2 Cu1 120.1(3) . . ?
C6 N2 C10 119.5(4) . . ?
C26 N6 Cu1 113.4(3) . . ?
C30 N6 Cu1 127.7(4) . . ?
C30 N6 C26 118.8(5) . . ?
C5 N1 Cu1 112.9(3) . . ?
C5 N1 C1 120.0(5) . . ?
C1 N1 Cu1 126.7(4) . . ?
C20 N4 Cu1 112.2(3) . . ?
C16 N4 Cu1 128.4(4) . . ?
C16 N4 C20 119.4(5) . . ?
N2 C10 C11 112.9(5) . . ?
N2 C10 C9 121.4(5) . . ?
C9 C10 C11 125.7(5) . . ?
N4 C20 C21 116.0(5) . . ?
N4 C20 C19 121.7(5) . . ?
C19 C20 C21 122.4(5) . . ?
N6 C26 C25 114.6(5) . . ?
N6 C26 C27 122.3(5) . . ?
C27 C26 C25 123.1(5) . . ?
N5 C25 C26 114.7(5) . . ?
N5 C25 C24 121.4(5) . . ?
C24 C25 C26 123.9(5) . . ?
N2 C6 C5 112.9(4) . . ?
N2 C6 C7 121.4(5) . . ?
C7 C6 C5 125.7(5) . . ?
N1 C5 C6 115.7(4) . . ?
N1 C5 C4 122.1(5) . . ?
C4 C5 C6 122.2(5) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
N5 C21 C20 114.6(5) . . ?
N5 C21 C22 121.2(5) . . ?
C22 C21 C20 124.1(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(6) . . ?
N3 C11 C10 115.0(4) . . ?
N3 C11 C12 122.2(5) . . ?
C12 C11 C10 122.8(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(5) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 H27 121.0 . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.7(6) . . ?
C2 C1 H1 119.6 . . ?
N3 C15 C14 121.8(5) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N4 C16 H16 118.7 . . ?
N4 C16 C17 122.7(6) . . ?
C17 C16 H16 118.7 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C8 C9 H9 120.4 . . ?
N6 C30 C29 122.2(5) . . ?
N6 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 H17 120.9 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
H9A O9 H9B 104.5 . . ?

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 N3 C11 C10 4.1(5) . . . . ?
Cu1 N3 C11 C12 -175.9(4) . . . . ?
Cu1 N3 C15 C14 175.5(4) . . . . ?
Cu1 N5 C25 C26 -2.0(6) . . . . ?
Cu1 N5 C25 C24 177.9(4) . . . . ?
Cu1 N5 C21 C20 1.9(6) . . . . ?
Cu1 N5 C21 C22 -178.4(4) . . . . ?
Cu1 N2 C10 C11 -4.5(6) . . . . ?
Cu1 N2 C10 C9 176.1(4) . . . . ?
Cu1 N2 C6 C5 4.4(6) . . . . ?
Cu1 N2 C6 C7 -175.6(5) . . . . ?
Cu1 N6 C26 C25 -1.5(5) . . . . ?
Cu1 N6 C26 C27 177.3(4) . . . . ?
Cu1 N6 C30 C29 -177.6(4) . . . . ?
Cu1 N1 C5 C6 7.6(5) . . . . ?
Cu1 N1 C5 C4 -173.0(4) . . . . ?
Cu1 N1 C1 C2 172.7(4) . . . . ?
Cu1 N4 C20 C21 -5.1(5) . . . . ?
Cu1 N4 C20 C19 174.3(4) . . . . ?
Cu1 N4 C16 C17 -174.8(4) . . . . ?
N3 C11 C12 C13 -0.1(8) . . . . ?
N5 C25 C24 C23 0.3(8) . . . . ?
N5 C21 C22 C23 0.6(8) . . . . ?
N2 C10 C11 N3 -0.1(6) . . . . ?
N2 C10 C11 C12 179.9(5) . . . . ?
N2 C10 C9 C8 -0.3(8) . . . . ?
N2 C6 C5 N1 -8.0(6) . . . . ?
N2 C6 C5 C4 172.6(5) . . . . ?
N2 C6 C7 C8 -0.6(9) . . . . ?
N6 C26 C25 N5 2.3(6) . . . . ?
N6 C26 C25 C24 -177.6(5) . . . . ?
N6 C26 C27 C28 0.9(8) . . . . ?
N1 C5 C4 C3 -0.7(9) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
N4 C20 C21 N5 2.5(6) . . . . ?
N4 C20 C21 C22 -177.2(5) . . . . ?
N4 C20 C19 C18 1.7(8) . . . . ?
N4 C16 C17 C18 0.2(8) . . . . ?
C10 N2 C6 C5 -179.2(5) . . . . ?
C10 N2 C6 C7 0.8(8) . . . . ?
C10 C11 C12 C13 179.8(5) . . . . ?
C10 C9 C8 C7 0.5(9) . . . . ?
C20 N4 C16 C17 1.9(8) . . . . ?
C20 C21 C22 C23 -179.7(5) . . . . ?
C26 N6 C30 C29 0.8(7) . . . . ?
C26 C25 C24 C23 -179.8(5) . . . . ?
C25 N5 C21 C20 179.9(4) . . . . ?
C25 N5 C21 C22 -0.4(7) . . . . ?
C25 C26 C27 C28 179.6(5) . . . . ?
C6 N2 C10 C11 179.0(4) . . . . ?
C6 N2 C10 C9 -0.3(8) . . . . ?
C6 C5 C4 C3 178.6(5) . . . . ?
C6 C7 C8 C9 0.0(10) . . . . ?
C5 N1 C1 C2 -0.4(8) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C5 C4 C3 C2 -0.1(9) . . . . ?
C14 C13 C12 C11 -1.0(9) . . . . ?
C21 N5 C25 C26 180.0(4) . . . . ?
C21 N5 C25 C24 -0.1(7) . . . . ?
C21 C20 C19 C18 -178.9(5) . . . . ?
C13 C14 C15 N3 0.2(8) . . . . ?
C29 C28 C27 C26 0.1(8) . . . . ?
C11 N3 C15 C14 -1.3(8) . . . . ?
C11 C10 C9 C8 -179.6(5) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C28 C29 C30 N6 0.1(8) . . . . ?
C27 C26 C25 N5 -176.5(5) . . . . ?
C27 C26 C25 C24 3.6(8) . . . . ?
C1 N1 C5 C6 -178.4(5) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C15 N3 C11 C10 -178.7(5) . . . . ?
C15 N3 C11 C12 1.3(8) . . . . ?
C15 C14 C13 C12 0.9(9) . . . . ?
C16 N4 C20 C21 177.7(5) . . . . ?
C16 N4 C20 C19 -2.9(7) . . . . ?
C9 C10 C11 N3 179.2(5) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C30 N6 C26 C25 179.9(4) . . . . ?
C30 N6 C26 C27 -1.3(7) . . . . ?
C30 C29 C28 C27 -0.6(8) . . . . ?
C19 C20 C21 N5 -176.9(4) . . . . ?
C19 C20 C21 C22 3.4(8) . . . . ?
C19 C18 C17 C16 -1.4(8) . . . . ?
C24 C23 C22 C21 -0.5(8) . . . . ?
C7 C6 C5 N1 172.0(6) . . . . ?
C7 C6 C5 C4 -7.4(9) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_jp271
_database_code_depnum_ccdc_archive 'CCDC 2376878'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-08-11 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 Cu N4 O2, Cl O4, C2 H3 N'
_chemical_formula_sum            'C17 H14 Cl Cu N5 O6'
_chemical_formula_weight         483.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H11 N4 Cu Cl O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.7304(4)
_cell_length_b                   10.1821(5)
_cell_length_c                   12.9851(7)
_cell_angle_alpha                79.875(4)
_cell_angle_beta                 78.508(4)
_cell_angle_gamma                73.768(4)
_cell_volume                     953.80(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6195
_cell_measurement_temperature    104.2(7)
_cell_measurement_theta_max      76.5740
_cell_measurement_theta_min      3.4980
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9294
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.599
_diffrn_reflns_theta_min         3.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.2(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  80.00   0.50    0.22    --   47.31  67.00 133.00  102
  2  ω     88.00 113.00   0.50    0.22    --   47.31  67.00 133.00   50
  3  ω    136.00 161.00   0.50    0.87    --  105.88  67.00 133.00   50
  4  ω    147.00 173.00   0.50    0.87    --  105.88  15.00  60.00   52
  5  ω    115.00 141.00   0.50    0.87    --  105.88  15.00  60.00   52
  6  ω     26.00  63.00   0.50    0.22    --   47.31 -67.00  -0.00   74
  7  ω    -23.00   7.00   0.50    0.22    --   47.31 -67.00  -0.00   60
  8  ω    -19.00  24.00   0.50    0.22    --   47.31 -19.00   0.00   86
  9  ω    -22.00   3.00   0.50    0.22    --   47.31 -19.00-120.00   50
 10  ω     78.00 103.00   0.50    0.87    --  105.88-125.00   0.00   50
 11  ω     70.00 104.00   0.50    0.87    --  105.88 -94.00 120.00   68
 12  ω     36.00  63.00   0.50    0.87    --  105.88 -94.00 120.00   54
 13  ω     34.00  59.00   0.50    0.87    --  105.88 -94.00  60.00   50
 14  ω     63.00 103.00   0.50    0.87    --  105.88 -94.00  60.00   80
 15  ω     43.00  68.00   0.50    0.87    --  105.88-125.00   0.00   50
 16  ω     68.00 106.00   0.50    0.87    --  105.88 -94.00 -30.00   76
 17  ω     79.00 104.00   0.50    0.87    --  105.88 -94.00 -90.00   50
 18  ω     51.00  95.00   0.50    0.87    --  105.88 -94.00-120.00   88
 19  ω     34.00  67.00   0.50    0.87    --  105.88 -94.00-180.00   66
 20  ω     71.00 105.00   0.50    0.87    --  105.88 -94.00-180.00   68
 21  ω     74.00  99.00   0.50    0.87    --  105.88 -94.00-150.00   50
 22  ω     36.00  65.00   0.50    0.87    --  105.88 -67.00  -0.00   58
 23  ω     43.00  70.00   0.50    0.87    --  105.88 -61.00  30.00   54
 24  ω     46.00  71.00   0.50    0.87    --  105.88 -61.00 150.00   50
 25  ω    -58.00 -30.00   0.50    0.22    --  -47.31  67.00 133.00   56
 26  ω    -15.00  11.00   0.50    0.22    --  -47.31  67.00 133.00   52
 27  ω    -66.00 -23.00   0.50    0.87    --  -90.00  67.00 133.00   86
 28  ω    -65.00 -21.00   0.50    0.87    --  -90.00  61.00 -30.00   88
 29  ω    -48.00 -20.00   0.50    0.87    --  -90.00  45.00 -30.00   56
 30  ω    -47.00 -19.00   0.50    0.87    --  -90.00  45.00 -60.00   56
 31  ω    -47.00 -18.00   0.50    0.87    --  -90.00  45.00-120.00   58
 32  ω   -116.00 -89.00   0.50    0.22    --  -47.31 -67.00  -0.00   54
 33  ω    -74.00 -33.00   0.50    0.22    --  -47.31 -67.00  -0.00   82
 34  ω   -109.00 -72.00   0.50    0.87    --  -90.00 -67.00  -0.00   74
 35  ω   -160.00-114.00   0.50    0.87    --  -90.00 -67.00  -0.00   92
 36  ω   -162.00 -88.00   0.50    0.87    --  -90.00 -30.00  60.00  148
 37  ω   -162.00 -76.00   0.50    0.87    --  -90.00 -15.00 120.00  172
 38  ω    -45.00 -19.00   0.50    0.87    --  -90.00 125.00  60.00   52
 39  ω   -119.00 -78.00   0.50    0.87    --  -90.00 -30.00-150.00   82
 40  ω   -162.00-137.00   0.50    0.87    --  -90.00 -30.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0377648000
_diffrn_orient_matrix_UB_12      -0.1562372000
_diffrn_orient_matrix_UB_13      0.0368554000
_diffrn_orient_matrix_UB_21      -0.1716315000
_diffrn_orient_matrix_UB_22      0.0248416000
_diffrn_orient_matrix_UB_23      0.0851628000
_diffrn_orient_matrix_UB_31      -0.1153788000
_diffrn_orient_matrix_UB_32      -0.0147154000
_diffrn_orient_matrix_UB_33      -0.0793039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3357
_reflns_number_total             3631
_reflns_odcompleteness_completeness 98.33
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.052
_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)+(0.0475P)²+0.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
1.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 0.11859(3) 0.76307(3) 0.77453(2) 0.01681(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15367(6) 0.42161(4) 0.74352(3) 0.01708(12) Uani 1 1 d . . . . .
O1 O -0.12615(18) 0.82311(15) 0.85335(12) 0.0249(3) Uani 1 1 d . . . . .
N1 N 0.0576(2) 0.80111(16) 0.62595(13) 0.0184(3) Uani 1 1 d . . . . .
C1 C -0.1080(3) 0.8576(2) 0.59783(17) 0.0227(4) Uani 1 1 d . . . . .
H1 H -0.208677 0.888040 0.650843 0.027 Uiso 1 1 calc R U . . .
O2 O -0.0340(2) 1.00483(15) 0.83093(13) 0.0311(3) Uani 1 1 d . . . . .
N2 N 0.3594(2) 0.70342(16) 0.69520(13) 0.0164(3) Uani 1 1 d . . . . .
C2 C -0.1367(3) 0.8728(2) 0.49368(18) 0.0270(5) Uani 1 1 d . . . . .
H2 H -0.255062 0.913399 0.475732 0.032 Uiso 1 1 calc R U . . .
O3 O 0.0765(2) 0.52963(14) 0.81245(11) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.2680(2) 0.71725(16) 0.89461(13) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.0095(3) 0.8281(2) 0.41654(18) 0.0272(4) Uani 1 1 d . . . . .
H3 H -0.007669 0.836172 0.345044 0.033 Uiso 1 1 calc R U . . .
O4 O 0.10807(19) 0.47467(16) 0.63946(11) 0.0253(3) Uani 1 1 d . . . . .
N4 N -0.1613(2) 0.95106(19) 0.86845(15) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.1829(3) 0.7708(2) 0.44467(17) 0.0243(4) Uani 1 1 d . . . . .
H4 H 0.285548 0.740712 0.392713 0.029 Uiso 1 1 calc R U . . .
O5 O 0.0777(2) 0.30629(15) 0.78698(12) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.2016(3) 0.75890(19) 0.55002(16) 0.0188(4) Uani 1 1 d . . . . .
O6 O 0.34954(18) 0.38072(16) 0.73697(11) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.3773(3) 0.70021(19) 0.59065(15) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.5465(3) 0.6457(2) 0.53314(16) 0.0213(4) Uani 1 1 d . . . . .
H7 H 0.560583 0.643322 0.459076 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6949(3) 0.5947(2) 0.58703(17) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.811754 0.555819 0.549530 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6741(3) 0.6000(2) 0.69509(17) 0.0219(4) Uani 1 1 d . . . . .
H9 H 0.775336 0.565667 0.732002 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5016(3) 0.65659(19) 0.74768(15) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.4507(3) 0.67246(19) 0.86186(15) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.5754(3) 0.6463(2) 0.93050(16) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.702558 0.616568 0.905933 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5110(3) 0.6644(2) 1.03604(17) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.594096 0.647065 1.084724 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3250(3) 0.7079(2) 1.07004(16) 0.0244(4) Uani 1 1 d . . . . .
H14 H 0.278849 0.719771 1.142207 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2073(3) 0.7338(2) 0.99683(16) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.079714 0.764202 1.019844 0.026 Uiso 1 1 calc R U . . .
N5 N 0.4539(3) 0.0124(2) 0.67207(18) 0.0419(5) Uani 1 1 d . . . . .
C16 C 0.3697(3) 0.0406(2) 0.87238(18) 0.0282(5) Uani 1 1 d . . . . .
H16A H 0.382883 0.129830 0.883443 0.042 Uiso 1 1 calc R U . . .
H16B H 0.451706 -0.033810 0.911679 0.042 Uiso 1 1 calc R U . . .
H16C H 0.243318 0.035372 0.897731 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4162(3) 0.0262(2) 0.75954(19) 0.0279(5) 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 1.9500(14) . ?
Cu1 N1 2.0229(16) . ?
Cu1 N2 1.9286(16) . ?
Cu1 N3 2.0357(16) . ?
Cl1 O3 1.4606(14) . ?
Cl1 O4 1.4383(14) . ?
Cl1 O5 1.4361(14) . ?
Cl1 O6 1.4429(14) . ?
O1 N4 1.296(2) . ?
N1 C1 1.343(3) . ?
N1 C5 1.356(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(3) . ?
O2 N4 1.234(2) . ?
N2 C6 1.342(3) . ?
N2 C10 1.338(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
N3 C11 1.361(2) . ?
N3 C15 1.340(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.484(3) . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 C11 1.482(3) . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
N5 C17 1.138(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.461(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 N1 99.31(6) . . ?
O1 Cu1 N3 100.14(6) . . ?
N1 Cu1 N3 160.14(7) . . ?
N2 Cu1 O1 179.33(6) . . ?
N2 Cu1 N1 80.06(7) . . ?
N2 Cu1 N3 80.50(7) . . ?
O4 Cl1 O3 108.94(9) . . ?
O4 Cl1 O6 109.27(8) . . ?
O5 Cl1 O3 108.57(8) . . ?
O5 Cl1 O4 110.16(9) . . ?
O5 Cl1 O6 110.34(9) . . ?
O6 Cl1 O3 109.53(9) . . ?
N4 O1 Cu1 110.90(12) . . ?
C1 N1 Cu1 126.68(14) . . ?
C1 N1 C5 118.90(17) . . ?
C5 N1 Cu1 114.37(13) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 119.0 . . ?
C6 N2 Cu1 118.99(13) . . ?
C10 N2 Cu1 118.71(13) . . ?
C10 N2 C6 122.09(16) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.04(19) . . ?
C3 C2 H2 120.5 . . ?
C11 N3 Cu1 113.40(12) . . ?
C15 N3 Cu1 127.52(13) . . ?
C15 N3 C11 118.96(16) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
O2 N4 O1 113.56(16) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.11(18) . . ?
N1 C5 C6 113.83(17) . . ?
C4 C5 C6 124.06(19) . . ?
N2 C6 C5 112.35(16) . . ?
N2 C6 C7 120.37(17) . . ?
C7 C6 C5 127.28(18) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.11(19) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.71(18) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.26(18) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.43(18) . . ?
N2 C10 C11 112.84(16) . . ?
C9 C10 C11 126.73(17) . . ?
N3 C11 C10 114.18(16) . . ?
N3 C11 C12 121.88(18) . . ?
C12 C11 C10 123.94(17) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.64(18) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.66(19) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.80(19) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.05(19) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N5 C17 C16 178.7(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 N4 O2 -0.5(2) . . . . ?
Cu1 N1 C1 C2 -176.61(14) . . . . ?
Cu1 N1 C5 C4 176.88(15) . . . . ?
Cu1 N1 C5 C6 -3.2(2) . . . . ?
Cu1 N2 C6 C5 5.8(2) . . . . ?
Cu1 N2 C6 C7 -173.95(14) . . . . ?
Cu1 N2 C10 C9 173.51(14) . . . . ?
Cu1 N2 C10 C11 -6.2(2) . . . . ?
Cu1 N3 C11 C10 -4.26(19) . . . . ?
Cu1 N3 C11 C12 175.02(14) . . . . ?
Cu1 N3 C15 C14 -175.20(14) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
N1 C5 C6 N2 -1.4(2) . . . . ?
N1 C5 C6 C7 178.36(18) . . . . ?
C1 N1 C5 C4 -0.7(3) . . . . ?
C1 N1 C5 C6 179.17(16) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
N2 C6 C7 C8 0.2(3) . . . . ?
N2 C10 C11 N3 6.7(2) . . . . ?
N2 C10 C11 C12 -172.55(17) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
N3 C11 C12 C13 1.1(3) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 -179.97(18) . . . . ?
C4 C5 C6 N2 178.48(18) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 N1 C1 C2 0.6(3) . . . . ?
C5 C6 C7 C8 -179.51(18) . . . . ?
C6 N2 C10 C9 -1.2(3) . . . . ?
C6 N2 C10 C11 179.03(16) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 N2 0.6(3) . . . . ?
C8 C9 C10 C11 -179.67(18) . . . . ?
C9 C10 C11 N3 -172.98(18) . . . . ?
C9 C10 C11 C12 7.8(3) . . . . ?
C10 N2 C6 C5 -179.43(16) . . . . ?
C10 N2 C6 C7 0.8(3) . . . . ?
C10 C11 C12 C13 -179.74(17) . . . . ?
C11 N3 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 N3 0.4(3) . . . . ?
C15 N3 C11 C10 179.37(16) . . . . ?
C15 N3 C11 C12 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.237
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# 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_jp270
_database_code_depnum_ccdc_archive 'CCDC 2376875'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-08-11 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_jp270               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.892 Why?
RESPONSE: Post-measurement accounting for twinning resulting in lower completeness
;
_vrf_PLAT911_jp270               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        772 Report
RESPONSE: Post-measurement accounting for twinning resulting in lower completeness
;
# Added during the CSD deposition process: Sunday 11 August 2024 09:56 AM
# end Validation Reply Form

_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 Cu N4, 2(Cl O4)'
_chemical_formula_sum            'C17 H14 Cl2 Cu N4 O8'
_chemical_formula_weight         536.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14  N4 Cu Cl2 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6165(4)
_cell_length_b                   8.6728(4)
_cell_length_c                   27.0547(8)
_cell_angle_alpha                98.785(3)
_cell_angle_beta                 97.177(3)
_cell_angle_gamma                97.049(3)
_cell_volume                     1961.56(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10342
_cell_measurement_temperature    105.4(9)
_cell_measurement_theta_max      76.8560
_cell_measurement_theta_min      3.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (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    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15201
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.792
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.4(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  -2.00   0.50    1.09    --  -46.94 109.00 152.00  158
  2  ω     30.00  55.00   0.50    1.09    --   46.94-109.00  56.00   50
  3  ω   -146.00-121.00   0.50    4.35    --  -90.00-109.00  56.00   50
  4  ω    -74.00 -49.00   0.50    4.35    --  -90.00 109.00 152.00   50
  5  ω    107.00 163.00   0.50    4.35    --  105.88 109.00 152.00  112
  6  ω     70.00 105.00   0.50    4.35    --  105.88-109.00  56.00   70
  7  ω   -108.00 -82.00   0.50    1.09    --  -46.94-125.00-120.00   52
  8  ω   -115.00 -85.00   0.50    1.09    --  -46.94-125.00  90.00   60
  9  ω    -22.00  24.00   0.50    1.09    --  -46.94  19.00  90.00   92
 10  ω   -116.00 -75.00   0.50    1.09    --  -46.94-125.00-150.00   82
 11  ω    -23.00   5.00   0.50    1.09    --  -46.94  19.00   0.00   56
 12  ω    -47.00 -21.00   0.50    4.35    --  -90.00  45.00 -30.00   52
 13  ω    -48.00 -19.00   0.50    4.35    --  -90.00  45.00 -90.00   58
 14  ω    -77.00 -50.00   0.50    4.35    --  -90.00 125.00-180.00   54
 15  ω    -48.00 -18.00   0.50    4.35    --  -90.00  45.00 150.00   60
 16  ω   -164.00 -78.00   0.50    4.35    --  -90.00 -30.00 150.00  172
 17  ω    -48.00 -18.00   0.50    4.35    --  -90.00  45.00   0.00   60
 18  ω    -47.00 -21.00   0.50    4.35    --  -90.00  45.00-180.00   52
 19  ω    -48.00 -21.00   0.50    4.35    --  -90.00  45.00-120.00   54
 20  ω    -48.00 -23.00   0.50    4.35    --  -90.00  45.00 -60.00   50
 21  ω    -44.00 -17.00   0.50    4.35    --  -90.00 125.00-180.00   54
 22  ω    -61.00 -20.00   0.50    4.35    --  -90.00  61.00   0.00   82
 23  ω     92.00 176.00   0.50    4.35    --  105.88  15.00  90.00  168
 24  ω     43.00  74.00   0.50    4.35    --  105.88 -61.00-150.00   62
 25  ω     37.00  73.00   0.50    4.35    --  105.88 -61.00 -30.00   72
 26  ω    153.00 178.00   0.50    4.35    --  105.88  30.00 -30.00   50
 27  ω     93.00 134.00   0.50    4.35    --  105.88  30.00 -30.00   82
 28  ω     37.00  70.00   0.50    4.35    --  105.88 -61.00-180.00   66
 29  ω    100.00 148.00   0.50    4.35    --  105.88  15.00-180.00   96
 30  ω     66.00 111.00   0.50    4.35    --  105.88-125.00 -30.00   90
 31  ω     46.00  74.00   0.50    4.35    --  105.88 -61.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072978000
_diffrn_orient_matrix_UB_12      -0.1798790000
_diffrn_orient_matrix_UB_13      -0.0143404000
_diffrn_orient_matrix_UB_21      -0.0149101000
_diffrn_orient_matrix_UB_22      -0.0180678000
_diffrn_orient_matrix_UB_23      0.0550479000
_diffrn_orient_matrix_UB_31      -0.1813590000
_diffrn_orient_matrix_UB_32      -0.0176531000
_diffrn_orient_matrix_UB_33      -0.0125173000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6591
_reflns_number_total             6777
_reflns_odcompleteness_completeness 89.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.077
_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+4.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79543
 0.20457
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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 0.58141(9) 0.36128(8) 0.36289(2) 0.02408(18) Uani 1 1 d . . . . .
N1 N 0.4227(5) 0.2029(4) 0.31348(14) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.4857(5) 0.2490(5) 0.40988(14) 0.0228(8) Uani 1 1 d . . . . .
N3 N 0.7103(5) 0.4826(5) 0.42720(15) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.6943(5) 0.4649(5) 0.31561(15) 0.0288(9) Uani 1 1 d . . . . .
C1 C 0.4021(6) 0.1892(6) 0.26278(17) 0.0269(10) Uani 1 1 d . . . . .
H1 H 0.465135 0.260464 0.247424 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2906(6) 0.0730(6) 0.23255(19) 0.0295(11) Uani 1 1 d . . . . .
H2 H 0.277214 0.064586 0.196801 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1990(6) -0.0307(6) 0.25509(19) 0.0295(11) Uani 1 1 d . . . . .
H3 H 0.122510 -0.111372 0.234860 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2195(6) -0.0162(6) 0.30771(18) 0.0266(10) Uani 1 1 d . . . . .
H4 H 0.157445 -0.085919 0.323884 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3335(6) 0.1035(5) 0.33583(17) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.3688(6) 0.1299(5) 0.39191(17) 0.0229(9) Uani 1 1 d . . . . .
C7 C 0.2947(6) 0.0483(6) 0.42496(19) 0.0282(10) Uani 1 1 d . . . . .
H7 H 0.209083 -0.034312 0.412863 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3507(7) 0.0920(6) 0.47667(19) 0.0285(11) Uani 1 1 d . . . . .
H8 H 0.302191 0.038276 0.500101 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4758(6) 0.2126(6) 0.49430(18) 0.0273(10) Uani 1 1 d . . . . .
H9 H 0.514943 0.240903 0.529368 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5419(6) 0.2905(5) 0.45917(17) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.6722(6) 0.4254(5) 0.46917(17) 0.0242(9) Uani 1 1 d . . . . .
C12 C 0.7530(6) 0.4908(6) 0.51689(17) 0.0279(10) Uani 1 1 d . . . . .
H12 H 0.727914 0.448181 0.545731 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8698(7) 0.6180(6) 0.52200(18) 0.0303(11) Uani 1 1 d . . . . .
H13 H 0.925563 0.664661 0.554423 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9053(6) 0.6773(6) 0.4792(2) 0.0290(10) Uani 1 1 d . . . . .
H14 H 0.984820 0.765641 0.481988 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8232(6) 0.6057(6) 0.43245(19) 0.0281(10) Uani 1 1 d . . . . .
H15 H 0.848190 0.645761 0.403170 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7646(6) 0.5306(6) 0.29047(19) 0.0278(10) Uani 1 1 d . . . . .
C17 C 0.8546(7) 0.6152(7) 0.2583(2) 0.0374(12) Uani 1 1 d . . . . .
H17A H 0.806951 0.580457 0.222875 0.056 Uiso 1 1 calc R U . . .
H17B H 0.963960 0.593465 0.262617 0.056 Uiso 1 1 calc R U . . .
H17C H 0.853336 0.728700 0.267722 0.056 Uiso 1 1 calc R U . . .
Cu2 Cu 0.62955(9) 0.89643(8) 0.10818(2) 0.02391(18) Uani 1 1 d . . . . .
Cl3 Cl 0.98960(14) 0.70619(13) 0.12180(4) 0.0255(2) Uani 1 1 d . . . . .
O9 O 0.8235(5) 0.7022(5) 0.1049(2) 0.0568(13) Uani 1 1 d . . . . .
O10 O 1.0141(6) 0.6522(5) 0.16892(15) 0.0518(12) Uani 1 1 d . . . . .
O11 O 1.0507(6) 0.6025(5) 0.08469(15) 0.0467(10) Uani 1 1 d . . . . .
O12 O 1.0694(5) 0.8639(4) 0.12634(14) 0.0372(9) Uani 1 1 d . . . . .
N5 N 0.5617(5) 0.8305(5) 0.17109(14) 0.0252(9) Uani 1 1 d . . . . .
N6 N 0.7748(5) 1.0469(4) 0.15732(14) 0.0238(8) Uani 1 1 d . . . . .
N7 N 0.7457(5) 1.0116(5) 0.06102(15) 0.0245(8) Uani 1 1 d . . . . .
N8 N 0.4813(5) 0.7399(5) 0.05970(15) 0.0267(9) Uani 1 1 d . . . . .
C18 C 0.4525(6) 0.7107(6) 0.17455(18) 0.0286(10) Uani 1 1 d . . . . .
H18 H 0.396161 0.648061 0.144251 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4176(7) 0.6734(6) 0.22084(19) 0.0312(11) Uani 1 1 d . . . . .
H19 H 0.340122 0.586633 0.222077 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4998(7) 0.7672(6) 0.26517(19) 0.0312(11) Uani 1 1 d . . . . .
H20 H 0.479320 0.745436 0.297308 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6112(6) 0.8921(6) 0.26149(18) 0.0296(11) Uani 1 1 d . . . . .
H21 H 0.666800 0.958389 0.291244 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6419(6) 0.9205(5) 0.21466(16) 0.0244(10) Uani 1 1 d . . . . .
C23 C 0.7646(6) 1.0457(5) 0.20636(17) 0.0243(9) Uani 1 1 d . . . . .
C24 C 0.8680(6) 1.1527(6) 0.24330(18) 0.0270(10) Uani 1 1 d . . . . .
H24 H 0.863405 1.153507 0.278243 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9776(7) 1.2576(6) 0.22733(19) 0.0311(11) Uani 1 1 d . . . . .
H25 H 1.050122 1.330665 0.251818 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9838(6) 1.2583(6) 0.1759(2) 0.0306(11) Uani 1 1 d . . . . .
H26 H 1.058049 1.331160 0.164907 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8763(6) 1.1476(5) 0.14163(18) 0.0238(9) Uani 1 1 d . . . . .
C28 C 0.8631(6) 1.1272(5) 0.08535(17) 0.0254(10) Uani 1 1 d . . . . .
C29 C 0.9572(6) 1.2150(6) 0.05973(18) 0.0285(11) Uani 1 1 d . . . . .
H29 H 1.038809 1.295218 0.077475 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9310(7) 1.1846(6) 0.0070(2) 0.0300(11) Uani 1 1 d . . . . .
H30 H 0.995407 1.243757 -0.011554 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8117(6) 1.0687(6) -0.01805(18) 0.0290(11) Uani 1 1 d . . . . .
H31 H 0.792112 1.046976 -0.053952 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7208(6) 0.9844(6) 0.01025(18) 0.0278(10) Uani 1 1 d . . . . .
H32 H 0.637856 0.904533 -0.006831 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3940(6) 0.6390(6) 0.03607(18) 0.0250(10) Uani 1 1 d . . . . .
C34 C 0.2841(6) 0.5088(6) 0.0058(2) 0.0286(10) Uani 1 1 d . . . . .
H34A H 0.290987 0.508440 -0.030101 0.043 Uiso 1 1 calc R U . . .
H34B H 0.176255 0.520937 0.012070 0.043 Uiso 1 1 calc R U . . .
H34C H 0.310600 0.409202 0.014971 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23018(14) 0.54171(12) 0.34923(4) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.3946(4) 0.5590(4) 0.37161(13) 0.0307(7) Uani 1 1 d . . . . .
O2 O 0.1500(5) 0.3911(4) 0.35474(14) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.1575(5) 0.6663(4) 0.37431(14) 0.0369(8) Uani 1 1 d . . . . .
O4 O 0.2226(5) 0.5525(5) 0.29637(13) 0.0393(9) Uani 1 1 d . . . . .
Cl2 Cl 0.80236(14) 0.01391(13) 0.39186(4) 0.0265(2) Uani 1 1 d . . . . .
O5 O 0.6464(5) -0.0671(4) 0.39122(15) 0.0348(8) Uani 1 1 d . . . . .
O6 O 0.7911(5) 0.1518(4) 0.36803(14) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.8795(6) 0.0607(6) 0.44300(14) 0.0535(12) Uani 1 1 d . . . . .
O8 O 0.8929(5) -0.0878(5) 0.36408(15) 0.0407(9) Uani 1 1 d . . . . .
Cl4 Cl 0.47198(13) 1.27595(12) 0.12026(4) 0.0260(2) Uani 1 1 d . . . . .
O13 O 0.3266(5) 1.3397(5) 0.12126(17) 0.0466(11) Uani 1 1 d . . . . .
O14 O 0.5407(5) 1.3119(5) 0.07685(15) 0.0413(9) Uani 1 1 d . . . . .
O15 O 0.4404(5) 1.1050(4) 0.11605(14) 0.0336(8) Uani 1 1 d . . . . .
O16 O 0.5796(5) 1.3403(5) 0.16550(14) 0.0395(9) 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 N1 2.016(4) . ?
Cu1 N2 1.920(4) . ?
Cu1 N3 2.010(4) . ?
Cu1 N4 1.959(5) . ?
N1 C1 1.346(6) . ?
N1 C5 1.346(7) . ?
N2 C6 1.337(6) . ?
N2 C10 1.338(6) . ?
N3 C11 1.367(6) . ?
N3 C15 1.331(7) . ?
N4 C16 1.136(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 C6 1.486(6) . ?
C6 C7 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(7) . ?
C10 C11 1.485(7) . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.457(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cu2 N5 2.007(4) . ?
Cu2 N6 1.921(4) . ?
Cu2 N7 2.022(4) . ?
Cu2 N8 1.951(4) . ?
Cl3 O9 1.442(4) . ?
Cl3 O10 1.424(4) . ?
Cl3 O11 1.438(4) . ?
Cl3 O12 1.433(4) . ?
N5 C18 1.336(7) . ?
N5 C22 1.364(6) . ?
N6 C23 1.342(6) . ?
N6 C27 1.314(7) . ?
N7 C28 1.359(6) . ?
N7 C32 1.343(6) . ?
N8 C33 1.135(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(7) . ?
C22 C23 1.483(7) . ?
C23 C24 1.394(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(7) . ?
C27 C28 1.494(6) . ?
C28 C29 1.367(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.450(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 O1 1.450(4) . ?
Cl1 O2 1.439(4) . ?
Cl1 O3 1.438(3) . ?
Cl1 O4 1.441(4) . ?
Cl2 O5 1.434(4) . ?
Cl2 O6 1.450(4) . ?
Cl2 O7 1.433(4) . ?
Cl2 O8 1.437(4) . ?
Cl4 O13 1.432(4) . ?
Cl4 O14 1.438(4) . ?
Cl4 O15 1.459(4) . ?
Cl4 O16 1.432(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
N2 Cu1 N1 80.93(16) . . ?
N2 Cu1 N3 81.53(17) . . ?
N2 Cu1 N4 174.96(17) . . ?
N3 Cu1 N1 162.45(17) . . ?
N4 Cu1 N1 99.93(16) . . ?
N4 Cu1 N3 97.51(18) . . ?
C1 N1 Cu1 126.5(4) . . ?
C1 N1 C5 120.1(4) . . ?
C5 N1 Cu1 113.4(3) . . ?
C6 N2 Cu1 118.7(3) . . ?
C6 N2 C10 122.7(4) . . ?
C10 N2 Cu1 118.6(4) . . ?
C11 N3 Cu1 112.7(3) . . ?
C15 N3 Cu1 127.9(4) . . ?
C15 N3 C11 119.4(4) . . ?
C16 N4 Cu1 176.1(4) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 114.9(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C6 C5 112.1(4) . . ?
N2 C6 C7 120.1(4) . . ?
C7 C6 C5 127.7(4) . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.7(5) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 120.3(5) . . ?
N2 C10 C11 112.2(4) . . ?
C9 C10 C11 127.5(4) . . ?
N3 C11 C10 114.9(4) . . ?
N3 C11 C12 120.9(5) . . ?
C12 C11 C10 124.2(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.1(5) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N4 C16 C17 179.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 Cu2 N7 162.09(16) . . ?
N6 Cu2 N5 81.43(17) . . ?
N6 Cu2 N7 80.66(16) . . ?
N6 Cu2 N8 178.40(17) . . ?
N8 Cu2 N5 97.07(17) . . ?
N8 Cu2 N7 100.83(16) . . ?
O10 Cl3 O9 110.9(3) . . ?
O10 Cl3 O11 108.5(3) . . ?
O10 Cl3 O12 110.2(2) . . ?
O11 Cl3 O9 107.9(3) . . ?
O12 Cl3 O9 109.4(3) . . ?
O12 Cl3 O11 109.8(3) . . ?
C18 N5 Cu2 127.9(3) . . ?
C18 N5 C22 118.4(4) . . ?
C22 N5 Cu2 113.7(3) . . ?
C23 N6 Cu2 117.8(3) . . ?
C27 N6 Cu2 119.0(3) . . ?
C27 N6 C23 123.2(4) . . ?
C28 N7 Cu2 113.6(3) . . ?
C32 N7 Cu2 127.7(4) . . ?
C32 N7 C28 118.7(4) . . ?
C33 N8 Cu2 171.8(4) . . ?
N5 C18 H18 118.6 . . ?
N5 C18 C19 122.9(5) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
N5 C22 C21 121.7(5) . . ?
N5 C22 C23 113.8(4) . . ?
C21 C22 C23 124.5(4) . . ?
N6 C23 C22 113.3(4) . . ?
N6 C23 C24 119.7(5) . . ?
C24 C23 C22 127.0(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.7(5) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(5) . . ?
C27 C26 H26 121.5 . . ?
N6 C27 C26 120.9(5) . . ?
N6 C27 C28 113.3(4) . . ?
C26 C27 C28 125.8(5) . . ?
N7 C28 C27 113.4(4) . . ?
N7 C28 C29 122.0(4) . . ?
C29 C28 C27 124.6(4) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
N7 C32 C31 122.3(5) . . ?
N7 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N8 C33 C34 179.3(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 Cl1 O1 109.7(2) . . ?
O2 Cl1 O4 109.8(2) . . ?
O3 Cl1 O1 109.0(2) . . ?
O3 Cl1 O2 109.9(2) . . ?
O3 Cl1 O4 109.5(2) . . ?
O4 Cl1 O1 108.9(2) . . ?
O5 Cl2 O6 109.2(2) . . ?
O5 Cl2 O8 109.9(2) . . ?
O7 Cl2 O5 109.8(3) . . ?
O7 Cl2 O6 109.9(3) . . ?
O7 Cl2 O8 109.5(3) . . ?
O8 Cl2 O6 108.7(2) . . ?
O13 Cl4 O14 109.3(3) . . ?
O13 Cl4 O15 109.4(3) . . ?
O13 Cl4 O16 110.4(2) . . ?
O14 Cl4 O15 108.4(2) . . ?
O16 Cl4 O14 109.9(3) . . ?
O16 Cl4 O15 109.3(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 N1 C1 C2 178.7(4) . . . . ?
Cu1 N1 C5 C4 -178.7(4) . . . . ?
Cu1 N1 C5 C6 0.1(5) . . . . ?
Cu1 N2 C6 C5 0.7(5) . . . . ?
Cu1 N2 C6 C7 -178.7(3) . . . . ?
Cu1 N2 C10 C9 179.8(3) . . . . ?
Cu1 N2 C10 C11 1.5(5) . . . . ?
Cu1 N3 C11 C10 -1.8(5) . . . . ?
Cu1 N3 C11 C12 177.7(4) . . . . ?
Cu1 N3 C15 C14 -178.9(3) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
N1 C5 C6 N2 -0.5(6) . . . . ?
N1 C5 C6 C7 178.8(5) . . . . ?
N2 C6 C7 C8 -2.2(7) . . . . ?
N2 C10 C11 N3 0.3(6) . . . . ?
N2 C10 C11 C12 -179.1(4) . . . . ?
N3 C11 C12 C13 1.9(7) . . . . ?
C1 N1 C5 C4 0.6(7) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 N2 178.3(4) . . . . ?
C4 C5 C6 C7 -2.5(8) . . . . ?
C5 N1 C1 C2 -0.5(7) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C6 N2 C10 C9 -2.1(7) . . . . ?
C6 N2 C10 C11 179.5(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C8 C9 C10 N2 -0.1(7) . . . . ?
C8 C9 C10 C11 177.9(4) . . . . ?
C9 C10 C11 N3 -177.9(4) . . . . ?
C9 C10 C11 C12 2.7(8) . . . . ?
C10 N2 C6 C5 -177.4(4) . . . . ?
C10 N2 C6 C7 3.3(7) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C11 N3 C15 C14 0.8(7) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 N3 0.5(8) . . . . ?
C15 N3 C11 C10 178.5(4) . . . . ?
C15 N3 C11 C12 -2.1(7) . . . . ?
Cu2 N5 C18 C19 178.4(4) . . . . ?
Cu2 N5 C22 C21 -179.8(4) . . . . ?
Cu2 N5 C22 C23 -1.3(5) . . . . ?
Cu2 N6 C23 C22 1.9(5) . . . . ?
Cu2 N6 C23 C24 179.8(3) . . . . ?
Cu2 N6 C27 C26 -179.8(4) . . . . ?
Cu2 N6 C27 C28 -0.6(5) . . . . ?
Cu2 N7 C28 C27 -2.2(5) . . . . ?
Cu2 N7 C28 C29 178.3(4) . . . . ?
Cu2 N7 C32 C31 -178.0(4) . . . . ?
N5 C18 C19 C20 0.7(8) . . . . ?
N5 C22 C23 N6 -0.4(6) . . . . ?
N5 C22 C23 C24 -178.1(4) . . . . ?
N6 C23 C24 C25 0.4(7) . . . . ?
N6 C27 C28 N7 1.8(6) . . . . ?
N6 C27 C28 C29 -178.6(5) . . . . ?
N7 C28 C29 C30 0.1(7) . . . . ?
C18 N5 C22 C21 -1.0(7) . . . . ?
C18 N5 C22 C23 177.6(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C20 C21 C22 N5 1.8(7) . . . . ?
C20 C21 C22 C23 -176.7(4) . . . . ?
C21 C22 C23 N6 178.2(4) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 N5 C18 C19 -0.3(7) . . . . ?
C22 C23 C24 C25 178.0(5) . . . . ?
C23 N6 C27 C26 1.7(7) . . . . ?
C23 N6 C27 C28 -179.0(4) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C25 C26 C27 N6 -0.4(7) . . . . ?
C25 C26 C27 C28 -179.6(4) . . . . ?
C26 C27 C28 N7 -178.9(5) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 N6 C23 C22 -179.6(4) . . . . ?
C27 N6 C23 C24 -1.7(7) . . . . ?
C27 C28 C29 C30 -179.3(4) . . . . ?
C28 N7 C32 C31 0.8(7) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 N7 -0.3(7) . . . . ?
C32 N7 C28 C27 178.8(4) . . . . ?
C32 N7 C28 C29 -0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.79543
2 0.20457

####################################################################### 
# 
# 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_jp278
_database_code_depnum_ccdc_archive 'CCDC 2376877'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 Cu N5 O4'
_chemical_formula_sum            'C15 H11 Cu N5 O4'
_chemical_formula_weight         388.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu O4 N5 H12 C15'
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        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.3459(7)
_cell_length_b                   9.4549(4)
_cell_length_c                   11.8624(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.053(5)
_cell_angle_gamma                90
_cell_volume                     1478.20(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3009
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      76.0180
_cell_measurement_theta_min      5.6830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3833
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.409
_diffrn_reflns_theta_min         5.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  74.00   0.50    0.90    --  105.91 -61.00 -60.00   82
  2  ω     33.00  74.00   0.50    0.90    --  105.91 -61.00 -90.00   82
  3  ω     63.00  91.00   0.50    0.30    --   47.03  19.00 156.00   56
  4  ω    -23.00   2.00   0.50    0.30    --   47.03 -19.00 -10.00   50
  5  ω     48.00  73.00   0.50    0.90    --  105.91 -61.00  60.00   50
  6  ω     93.00 153.00   0.50    0.90    --  105.91  19.00 156.00  120
  7  ω    -51.00 -23.00   0.50    0.90    --  -91.75  61.00 120.00   56
  8  ω    -67.00 -27.00   0.50    0.90    --  -91.75  61.00  90.00   80
  9  ω    -48.00 -23.00   0.50    0.90    --  -91.75  45.00  90.00   50
 10  ω    -46.00 -20.00   0.50    0.90    --  -91.75  45.00 150.00   52
 11  ω    -51.00 -19.00   0.50    0.90    --  -91.75  61.00   0.00   64
 12  ω    -45.00 -20.00   0.50    0.90    --  -91.75  45.00  30.00   50
 13  ω    -48.00 -23.00   0.50    0.90    --  -91.75  45.00 120.00   50
 14  ω    -60.00 -26.00   0.50    0.90    --  -91.75  61.00 -60.00   68
 15  ω    -48.00 -23.00   0.50    0.90    --  -91.75  45.00 -90.00   50
 16  ω    -54.00 -28.00   0.50    0.90    --  -91.75  61.00-120.00   52
 17  ω   -103.00 -45.00   0.50    0.30    --  -47.03 -19.00 -10.00  116
 18  ω   -117.00 -80.00   0.50    0.90    --  -91.75 -19.00 -10.00   74
 19  ω     33.00  94.00   0.50    0.90    --  105.91 -94.00-150.00  122
 20  ω     48.00 103.00   0.50    0.90    --  105.91 -94.00-120.00  110
 21  ω    -23.00  27.00   0.50    0.30    --  -47.03  19.00 156.00  100
 22  ω    -19.00  16.00   0.50    0.30    --  -47.03  19.00 -60.00   70
 23  ω    -40.00   8.00   0.50    0.30    --  -47.03  38.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1137509000
_diffrn_orient_matrix_UB_12      -0.0110675000
_diffrn_orient_matrix_UB_13      -0.0086873000
_diffrn_orient_matrix_UB_21      -0.0271061000
_diffrn_orient_matrix_UB_22      -0.0380680000
_diffrn_orient_matrix_UB_23      -0.1273283000
_diffrn_orient_matrix_UB_31      0.0014507000
_diffrn_orient_matrix_UB_32      0.1580387000
_diffrn_orient_matrix_UB_33      -0.0314522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1334
_reflns_number_total             1414
_reflns_odcompleteness_completeness 99.22
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.103
_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     143
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.050
_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)+(0.0903P)²+2.8494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N3A-O2A
 1.25 with sigma of 0.02
 O1A-N3A
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A \\sim N3 \\sim N3A \\sim O2A \\sim O2: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(N3A)=Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(N3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C1(H1), C2(H2), C8(H8)
;
_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 0.000000 0.25708(5) 0.750000 0.0227(2) Uani 1 2 d S T P . .
N1 N 0.08400(18) 0.2178(3) 0.90349(19) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.000000 0.0489(3) 0.750000 0.0223(6) Uani 1 2 d S T P A .
C5 C 0.10079(19) 0.0796(3) 0.9292(2) 0.0240(5) Uani 1 1 d . . . . .
C3 C 0.2057(2) 0.1390(3) 1.1041(2) 0.0312(6) Uani 1 1 d . . . . .
H3 H 0.249204 0.112390 1.172079 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1608(2) 0.0358(3) 1.0293(2) 0.0280(6) Uani 1 1 d . . . . .
H4 H 0.170825 -0.061845 1.046205 0.034 Uiso 1 1 calc R U . . .
C6 C 0.05028(18) -0.0190(3) 0.8404(2) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.05094(19) -0.1663(3) 0.8439(2) 0.0257(6) Uani 1 1 d . . . . .
H7 H 0.085155 -0.215649 0.908473 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1260(2) 0.3156(3) 0.9784(2) 0.0277(6) Uani 1 1 d . . . . .
H1 H 0.113326 0.412730 0.961238 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1873(2) 0.2798(4) 1.0797(3) 0.0315(6) Uani 1 1 d . . . . .
H2 H 0.215925 0.351099 1.131421 0.038 Uiso 1 1 calc R U . . .
C8 C 0.000000 -0.2391(4) 0.750000 0.0271(9) Uani 1 2 d S T P . .
H8 H 0.000001 -0.339611 0.749999 0.033 Uiso 1 2 calc R U P . .
O1 O 0.0912(2) 0.4297(2) 0.7168(2) 0.0374(6) Uani 0.926(5) 1 d . U P A 1
O2 O 0.1549(2) 0.2706(3) 0.6277(3) 0.0493(8) Uani 0.926(5) 1 d . U P A 1
N3 N 0.1553(3) 0.3895(3) 0.6561(2) 0.0356(7) Uani 0.926(5) 1 d . U P A 1
N3A N 0.118(3) 0.352(4) 0.669(2) 0.029(4) Uani 0.074(5) 1 d D U P A 2
O1A O 0.162(3) 0.441(3) 0.737(2) 0.043(6) Uani 0.074(5) 1 d D U P A 2
O2A O 0.133(3) 0.354(4) 0.571(3) 0.047(6) Uani 0.074(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.017(2) 2_556 ?
Cu1 N1 2.017(2) . ?
Cu1 N2 1.968(3) . ?
Cu1 O1 2.110(2) 2_556 ?
Cu1 O1 2.110(2) . ?
Cu1 N3A 2.17(3) 2_556 ?
Cu1 N3A 2.17(3) . ?
N1 C5 1.352(4) . ?
N1 C1 1.343(4) . ?
N2 C6 1.337(3) . ?
N2 C6 1.337(3) 2_556 ?
C5 C4 1.386(4) . ?
C5 C6 1.486(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C3 C2 1.376(4) . ?
C4 H4 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
O1 N3 1.260(4) . ?
O2 N3 1.174(4) . ?
N3A O1A 1.25(2) . ?
N3A O2A 1.21(2) . ?

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
N1 Cu1 N1 158.75(14) . 2_556 ?
N1 Cu1 O1 93.23(10) 2_556 2_556 ?
N1 Cu1 O1 103.23(10) . 2_556 ?
N1 Cu1 O1 103.24(10) 2_556 . ?
N1 Cu1 O1 93.23(10) . . ?
N1 Cu1 N3A 91.0(7) 2_556 . ?
N1 Cu1 N3A 97.8(9) 2_556 2_556 ?
N1 Cu1 N3A 97.8(9) . . ?
N1 Cu1 N3A 91.0(7) . 2_556 ?
N2 Cu1 N1 79.38(7) . . ?
N2 Cu1 N1 79.38(7) . 2_556 ?
N2 Cu1 O1 140.68(7) . 2_556 ?
N2 Cu1 O1 140.68(7) . . ?
N2 Cu1 N3A 114.4(10) . . ?
N2 Cu1 N3A 114.4(10) . 2_556 ?
O1 Cu1 O1 78.64(13) . 2_556 ?
O1 Cu1 N3A 27.8(9) 2_556 2_556 ?
O1 Cu1 N3A 104.2(10) . 2_556 ?
N3A Cu1 N3A 131.1(19) 2_556 . ?
C5 N1 Cu1 115.51(18) . . ?
C1 N1 Cu1 125.8(2) . . ?
C1 N1 C5 118.6(2) . . ?
C6 N2 Cu1 118.72(16) 2_556 . ?
C6 N2 Cu1 118.72(16) . . ?
C6 N2 C6 122.6(3) 2_556 . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 113.9(2) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N2 C6 C5 112.4(2) . . ?
N2 C6 C7 120.3(2) . . ?
C7 C6 C5 127.3(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 H7 121.0 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C7 C8 C7 120.7(3) . 2_556 ?
C7 C8 H8 119.6 . . ?
C7 C8 H8 119.6 2_556 . ?
N3 O1 Cu1 109.7(2) . . ?
O2 N3 O1 118.7(4) . . ?
O1A N3A Cu1 107(2) . . ?
O2A N3A Cu1 132(3) . . ?
O2A N3A O1A 119(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 C4 177.14(19) . . . . ?
Cu1 N1 C5 C6 -2.3(3) . . . . ?
Cu1 N1 C1 C2 -176.5(2) . . . . ?
Cu1 N2 C6 C5 -0.6(2) . . . . ?
Cu1 N2 C6 C7 179.27(17) . . . . ?
Cu1 O1 N3 O2 0.6(4) . . . . ?
N1 C5 C4 C3 -0.9(4) . . . . ?
N1 C5 C6 N2 1.9(3) . . . . ?
N1 C5 C6 C7 -178.0(2) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N2 C6 C7 C8 1.4(3) . . . . ?
C5 N1 C1 C2 1.2(4) . . . . ?
C5 C6 C7 C8 -178.7(2) . . . . ?
C4 C5 C6 N2 -177.5(2) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C4 C3 C2 C1 -1.9(4) . . . . ?
C6 N2 C6 C5 179.4(2) 2_556 . . . ?
C6 N2 C6 C7 -0.73(17) 2_556 . . . ?
C6 C5 C4 C3 178.5(2) . . . . ?
C6 C7 C8 C7 -0.69(16) . . . 2_556 ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 N1 C5 C6 179.8(2) . . . . ?
C2 C3 C4 C5 2.3(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 1.697
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# 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_jppostcpcacoh
_database_code_depnum_ccdc_archive 'CCDC 2376876'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-08-11 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Cu N3 O3, F6 P'
_chemical_formula_sum            'C17 H16 Cu F6 N3 O3 P'
_chemical_formula_weight         518.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 N3 Cu Cl O7 H15'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1663(2)
_cell_length_b                   26.6284(4)
_cell_length_c                   7.25480(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.129(2)
_cell_angle_gamma                90
_cell_volume                     1927.03(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7190
_cell_measurement_theta_min      3.2850
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -4 0.0271
0 -4 5 0.0059
4 -12 -2 0.0087
-6 3 0 0.0080
6 -3 0 0.0182
4 12 1 0.0161
-4 -14 0 0.0066

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0056 5.0036 -4.0017 0.0359 0.1856 -0.8932
-0.0070 -4.0047 5.0021 -0.1516 -0.2806 1.0599
4.0016 -11.9903 -1.9984 0.3784 0.8887 0.1202
-5.9978 2.9902 -0.0027 0.3485 -0.7893 -0.3787
5.9978 -2.9902 0.0027 -0.3485 0.7893 0.3787
3.9969 12.0040 1.0014 -0.9646 0.1507 0.0922
-3.9982 -14.0048 -0.0009 0.9912 -0.1809 0.1499

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            12215
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.501
_diffrn_reflns_theta_min         3.319
_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_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -25.00   0.50    5.10    --  -47.28  88.00 -97.00   98
  2  ω      0.00  46.00   0.50    5.10    --   47.28 -88.00 146.00   92
  3  ω   -157.00 -98.00   0.50   19.09    --  -91.75 -88.00 146.00  118
  4  ω    -71.00 -45.00   0.50   19.09    --  -91.75  88.00 -97.00   52
  5  ω     34.00  73.00   0.50   19.09    --  105.91 -88.00 146.00   78
  6  ω    121.00 147.00   0.50   19.09    --  105.91  88.00 -97.00   52
  7  ω    -22.00  28.00   0.50    5.10    --  -47.28  19.00 -30.00  100
  8  ω    -21.00  23.00   0.50    5.10    --  -47.28  19.00  30.00   88
  9  ω   -118.00 -78.00   0.50    5.10    --  -47.28-125.00-150.00   80
 10  ω   -114.00 -76.00   0.50    5.10    --  -47.28-125.00 -60.00   76
 11  ω    -46.00 -21.00   0.50   19.09    --  -91.75  45.00-180.00   50
 12  ω    -48.00 -23.00   0.50   19.09    --  -91.75  45.00  60.00   50
 13  ω    -67.00 -27.00   0.50   19.09    --  -91.75  61.00-120.00   80
 14  ω    -85.00 -28.00   0.50   19.09    --  -91.75 125.00 150.00  114
 15  ω    -47.00 -20.00   0.50   19.09    --  -91.75  45.00 120.00   54
 16  ω     33.00 107.00   0.50   19.09    --  105.91 -77.00 -60.00  148
 17  ω     33.00  58.00   0.50   19.09    --  105.91 -61.00 -30.00   50
 18  ω     35.00  70.00   0.50   19.09    --  105.91 -61.00-150.00   70
 19  ω     34.00  59.00   0.50   19.09    --  105.91 -61.00  30.00   50
 20  ω     82.00 106.50   0.50   19.09    --  105.91-125.00 120.00   49
 21  ω     41.00  66.00   0.50   19.09    --  105.91-125.00 120.00   50
 22  ω     38.00 103.00   0.50   19.09    --  105.91 -77.00  30.00  130
 23  ω     34.00  63.00   0.50   19.09    --  105.91 -61.00 -60.00   58
 24  ω     81.00  94.00   0.50   19.09    --  105.91 -88.00 146.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0817276000
_diffrn_orient_matrix_UB_12      -0.0474367000
_diffrn_orient_matrix_UB_13      -0.0683957000
_diffrn_orient_matrix_UB_21      0.1208630000
_diffrn_orient_matrix_UB_22      -0.0215836000
_diffrn_orient_matrix_UB_23      -0.0732080000
_diffrn_orient_matrix_UB_31      0.0505137000
_diffrn_orient_matrix_UB_32      -0.0251410000
_diffrn_orient_matrix_UB_33      0.1918373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3342
_reflns_number_total             3782
_reflns_odcompleteness_completeness 99.43
_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 1.171.40.67a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.070
_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)+(0.0674P)²+2.0832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1B-H1A
 1.54 with sigma of 0.02
 H1A-O1
 0.95 with sigma of 0.02
 H1B-O1
 0.95 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49807(4) 0.63233(2) 0.30112(5) 0.02146(14) Uani 1 1 d . . . . .
O1 O 0.6008(2) 0.63202(9) 0.6070(3) 0.0325(5) Uani 1 1 d D . . . .
O2 O 0.6331(2) 0.67629(7) 0.2421(3) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.5449(2) 0.66077(8) -0.0565(3) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.5782(2) 0.56455(8) 0.2488(3) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.3500(2) 0.58829(8) 0.3210(3) 0.0211(4) Uani 1 1 d . . . . .
N3 N 0.3572(2) 0.68401(9) 0.3357(3) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.6989(3) 0.55695(11) 0.2047(4) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.755066 0.585003 0.195747 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7439(3) 0.50916(12) 0.1718(4) 0.0302(6) Uani 1 1 d . . . . .
H2 H 0.829351 0.504593 0.139567 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6624(3) 0.46814(11) 0.1867(4) 0.0290(6) Uani 1 1 d . . . . .
H3 H 0.691943 0.435142 0.165936 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5371(3) 0.47567(10) 0.2320(4) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.479817 0.448106 0.243362 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4977(3) 0.52481(10) 0.2605(4) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.3646(3) 0.53830(10) 0.3017(3) 0.0216(5) Uani 1 1 d . . . . .
C7 C 0.2609(3) 0.50578(10) 0.3150(4) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.270741 0.470561 0.301546 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1418(3) 0.52612(11) 0.3486(4) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.069272 0.504571 0.359946 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1279(3) 0.57809(11) 0.3659(4) 0.0271(6) Uani 1 1 d . . . . .
H9 H 0.046310 0.592213 0.386986 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2352(3) 0.60823(10) 0.3515(4) 0.0239(5) Uani 1 1 d . . . . .
C11 C 0.2396(3) 0.66397(10) 0.3613(4) 0.0248(6) Uani 1 1 d . . . . .
C12 C 0.1347(3) 0.69382(11) 0.3921(4) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.053245 0.679150 0.411180 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1507(3) 0.74591(11) 0.3947(4) 0.0339(7) Uani 1 1 d . . . . .
H13 H 0.079283 0.767208 0.412917 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2711(3) 0.76612(11) 0.3706(4) 0.0321(7) Uani 1 1 d . . . . .
H14 H 0.284240 0.801460 0.374152 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3725(3) 0.73428(10) 0.3412(4) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.455397 0.748252 0.324406 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6284(3) 0.68223(10) 0.0654(4) 0.0260(6) Uani 1 1 d . . . . .
C17 C 0.7307(3) 0.71788(11) 0.0150(4) 0.0321(6) Uani 1 1 d . . . . .
H17A H 0.699258 0.752491 0.021945 0.048 Uiso 1 1 calc R U . . .
H17B H 0.743510 0.710818 -0.112921 0.048 Uiso 1 1 calc R U . . .
H17C H 0.816005 0.713557 0.103215 0.048 Uiso 1 1 calc R U . . .
P1 P 0.97545(7) 0.61614(3) 0.82408(10) 0.02439(18) Uani 1 1 d . . . . .
F1 F 0.9155(2) 0.58773(8) 0.6297(3) 0.0421(5) Uani 1 1 d . . . . .
F2 F 1.0314(2) 0.56517(7) 0.9150(3) 0.0458(5) Uani 1 1 d . . . . .
F3 F 0.8371(2) 0.60630(8) 0.8913(3) 0.0435(5) Uani 1 1 d . . . . .
F4 F 1.0299(2) 0.64697(7) 1.0093(3) 0.0444(5) Uani 1 1 d . . . . .
F5 F 0.9128(2) 0.66756(7) 0.7215(3) 0.0419(5) Uani 1 1 d . . . . .
F6 F 1.1113(2) 0.62710(7) 0.7511(3) 0.0448(5) Uani 1 1 d . . . . .
H1A H 0.578(4) 0.6430(15) 0.718(4) 0.048(11) Uiso 1 1 d D . . . .
H1B H 0.693(2) 0.6325(18) 0.616(6) 0.071(15) 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 2.263(2) . ?
Cu1 O2 1.915(2) . ?
Cu1 N1 2.046(2) . ?
Cu1 N2 1.936(2) . ?
Cu1 N3 2.036(2) . ?
O1 H1A 0.926(18) . ?
O1 H1B 0.930(18) . ?
O2 C16 1.284(3) . ?
O3 C16 1.241(4) . ?
N1 C1 1.342(4) . ?
N1 C5 1.351(4) . ?
N2 C6 1.350(3) . ?
N2 C10 1.338(4) . ?
N3 C11 1.354(4) . ?
N3 C15 1.347(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 C6 1.484(4) . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 C11 1.486(4) . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.504(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
P1 F1 1.6127(19) . ?
P1 F2 1.5671(19) . ?
P1 F3 1.596(2) . ?
P1 F4 1.581(2) . ?
P1 F5 1.628(2) . ?
P1 F6 1.598(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 90.35(8) . . ?
O2 Cu1 N1 99.76(9) . . ?
O2 Cu1 N2 171.42(9) . . ?
O2 Cu1 N3 99.56(9) . . ?
N1 Cu1 O1 93.08(9) . . ?
N2 Cu1 O1 98.23(8) . . ?
N2 Cu1 N1 79.78(9) . . ?
N2 Cu1 N3 79.90(10) . . ?
N3 Cu1 O1 94.82(9) . . ?
N3 Cu1 N1 159.05(10) . . ?
Cu1 O1 H1A 135(2) . . ?
Cu1 O1 H1B 110(3) . . ?
H1A O1 H1B 110(3) . . ?
C16 O2 Cu1 114.11(19) . . ?
C1 N1 Cu1 126.34(19) . . ?
C1 N1 C5 119.4(2) . . ?
C5 N1 Cu1 114.31(18) . . ?
C6 N2 Cu1 119.13(19) . . ?
C10 N2 Cu1 119.15(18) . . ?
C10 N2 C6 121.7(2) . . ?
C11 N3 Cu1 114.27(18) . . ?
C15 N3 Cu1 126.5(2) . . ?
C15 N3 C11 119.2(3) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 114.2(2) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C5 112.5(2) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 126.8(2) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C11 112.7(2) . . ?
C9 C10 C11 126.6(3) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 121.6(3) . . ?
C12 C11 C10 124.4(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.9(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
O2 C16 C17 115.2(3) . . ?
O3 C16 O2 122.9(3) . . ?
O3 C16 C17 121.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 P1 F5 86.94(11) . . ?
F2 P1 F1 90.39(11) . . ?
F2 P1 F3 89.93(12) . . ?
F2 P1 F4 93.04(11) . . ?
F2 P1 F5 177.23(12) . . ?
F2 P1 F6 91.78(12) . . ?
F3 P1 F1 89.07(11) . . ?
F3 P1 F5 89.30(11) . . ?
F3 P1 F6 178.09(12) . . ?
F4 P1 F1 176.56(12) . . ?
F4 P1 F3 90.59(12) . . ?
F4 P1 F5 89.64(10) . . ?
F4 P1 F6 90.19(12) . . ?
F6 P1 F1 90.04(11) . . ?
F6 P1 F5 88.95(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C16 O3 -1.0(4) . . . . ?
Cu1 O2 C16 C17 178.15(19) . . . . ?
Cu1 N1 C1 C2 180.0(2) . . . . ?
Cu1 N1 C5 C4 -179.0(2) . . . . ?
Cu1 N1 C5 C6 2.3(3) . . . . ?
Cu1 N2 C6 C5 -1.8(3) . . . . ?
Cu1 N2 C6 C7 -179.97(19) . . . . ?
Cu1 N2 C10 C9 179.8(2) . . . . ?
Cu1 N2 C10 C11 1.4(3) . . . . ?
Cu1 N3 C11 C10 -2.3(3) . . . . ?
Cu1 N3 C11 C12 178.2(2) . . . . ?
Cu1 N3 C15 C14 -178.19(19) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
N1 C5 C6 N2 -0.5(3) . . . . ?
N1 C5 C6 C7 177.6(2) . . . . ?
N2 C6 C7 C8 0.0(4) . . . . ?
N2 C10 C11 N3 0.7(3) . . . . ?
N2 C10 C11 C12 -179.8(2) . . . . ?
N3 C11 C12 C13 0.7(4) . . . . ?
C1 N1 C5 C4 1.4(4) . . . . ?
C1 N1 C5 C6 -177.3(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
C3 C4 C5 C6 177.3(2) . . . . ?
C4 C5 C6 N2 -179.2(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
C5 C6 C7 C8 -177.9(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 N2 C10 C11 -177.9(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 N2 0.3(4) . . . . ?
C8 C9 C10 C11 178.5(3) . . . . ?
C9 C10 C11 N3 -177.7(3) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C10 N2 C6 C5 177.5(2) . . . . ?
C10 N2 C6 C7 -0.7(4) . . . . ?
C10 C11 C12 C13 -178.8(3) . . . . ?
C11 N3 C15 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 N3 -0.1(4) . . . . ?
C15 N3 C11 C10 179.8(2) . . . . ?
C15 N3 C11 C12 0.3(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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_jp320_2
_database_code_depnum_ccdc_archive 'CCDC 2376880'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;Uni Bochum, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cu2 N8 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H28 Cu2 N10 O4'
_chemical_formula_weight         767.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H11 Cu N4 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.25610(10)
_cell_length_b                   37.4829(3)
_cell_length_c                   17.44620(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0840(10)
_cell_angle_gamma                90
_cell_volume                     13171.55(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    31554
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3340
_cell_measurement_theta_min      2.7980
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99757
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.774
_diffrn_reflns_theta_min         2.490
_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_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -16.00   0.50    7.08    --  -47.28 100.00  62.00  122
  2  ω      1.00  26.00   0.50    7.08    --   47.28-100.00 -42.00   50
  3  ω     40.00  65.00   0.50    7.08    --   47.28-100.00 -42.00   50
  4  ω    -79.00 -49.00   0.50   28.34    --  -91.75 100.00  62.00   60
  5  ω   -152.00 -85.00   0.50   28.34    --  -91.75-100.00 -42.00  134
  6  ω     34.00 102.00   0.50   28.34    --  105.91-100.00 -42.00  136
  7  ω   -117.00 -91.00   0.50    7.08    --  -47.28-125.00  30.00   52
  8  ω    -37.00  26.00   0.50    7.08    --  -47.28  38.00 -60.00  126
  9  ω   -119.00 -77.00   0.50    7.08    --  -47.28-125.00 120.00   84
 10  ω    -14.00  16.00   0.50    7.08    --  -47.28 100.00  62.00   60
 11  ω    -23.00  23.00   0.50    7.08    --  -47.28  19.00-180.00   92
 12  ω    -68.00 -20.00   0.50   28.34    --  -91.75  61.00 -90.00   96
 13  ω    -48.00 -21.00   0.50   28.34    --  -91.75  45.00 -90.00   54
 14  ω    -46.00 -20.00   0.50   28.34    --  -91.75  45.00 -30.00   52
 15  ω   -149.00 -85.00   0.50   28.34    --  -91.75 -94.00  90.00  128
 16  ω    -76.00 -50.00   0.50   28.34    --  -91.75 125.00 150.00   52
 17  ω    -48.00 -23.00   0.50   28.34    --  -91.75  45.00-180.00   50
 18  ω    -48.00 -23.00   0.50   28.34    --  -91.75  45.00 150.00   50
 19  ω    -47.00 -20.00   0.50   28.34    --  -91.75  45.00  60.00   54
 20  ω    -67.00 -36.00   0.50   28.34    --  -91.75  61.00-150.00   62
 21  ω     33.00  74.00   0.50   28.34    --  105.91 -61.00  90.00   82
 22  ω     74.00 100.00   0.50   28.34    --  105.91 -77.00 -30.00   52
 23  ω     33.00  63.00   0.50   28.34    --  105.91 -77.00 -30.00   60
 24  ω     33.00  60.00   0.50   28.34    --  105.91 -61.00 -30.00   54
 25  ω     34.00  69.00   0.50   28.34    --  105.91 -61.00-180.00   70
 26  ω     40.00  67.00   0.50   28.34    --  105.91 -61.00   0.00   54
 27  ω     41.00  96.00   0.50   28.34    --  105.91 -77.00   0.00  110
 28  ω     33.00  73.00   0.50   28.34    --  105.91 -61.00 150.00   80
 29  ω    119.00 144.00   0.50   28.34    --  105.91 100.00  62.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220487000
_diffrn_orient_matrix_UB_12      0.0384774000
_diffrn_orient_matrix_UB_13      -0.0149725000
_diffrn_orient_matrix_UB_21      0.0112042000
_diffrn_orient_matrix_UB_22      0.0067071000
_diffrn_orient_matrix_UB_23      0.0875408000
_diffrn_orient_matrix_UB_31      0.0723680000
_diffrn_orient_matrix_UB_32      -0.0127973000
_diffrn_orient_matrix_UB_33      0.0010170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19454
_reflns_number_total             25934
_reflns_odcompleteness_completeness 99.67
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         25934
_refine_ls_number_restraints     803
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+5.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C53, Cu3, Cu4, N9, N10, N12, N15, N11, N13, N14, N16, C31, C35, C36, C40, O5,
 O6, C56, C60, C41, C45, C46, C50, C51, C55, O7, O8, C32, C34, C37, C39, C57,
 C59, C58, C42, C44, C47, C49, C52, C54, C33, C38, C43, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C55 \\sim Cu3 \\sim Cu4 \\sim N9 \\sim N10 \\sim N12 \\sim N15 \\sim N11 \\sim
N13 \\sim N14 \\sim N16 \\sim C31 \\sim C35 \\sim C36 \\sim C40 \\sim O5 \\sim
O6 \\sim C56 \\sim C60 \\sim C41 \\sim C45 \\sim C46 \\sim C50 \\sim C51 \\sim
O7 \\sim O8 \\sim C32 \\sim C34 \\sim C37 \\sim C39 \\sim C57 \\sim C59 \\sim
C58 \\sim C42 \\sim C44 \\sim C47 \\sim C49 \\sim C52 \\sim C54 \\sim C53 \\sim
C33 \\sim C38 \\sim C43 \\sim C48: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C60 \\sim Cu3 \\sim Cu4 \\sim N9 \\sim N10 \\sim N12 \\sim N15 \\sim N15A \\sim
N11 \\sim N13 \\sim N14 \\sim N16 \\sim N14A \\sim N13A \\sim C31 \\sim C35
\\sim C36 \\sim C40 \\sim O5 \\sim O6 \\sim C56 \\sim C56A \\sim C137 \\sim C41
\\sim C45 \\sim C46 \\sim C50 \\sim C51 \\sim C55 \\sim O7 \\sim O8 \\sim C51A
\\sim C55A \\sim C50A \\sim C46A \\sim C32 \\sim C34 \\sim C37 \\sim C39 \\sim
C57 \\sim C59 \\sim C57A \\sim C60A \\sim C42 \\sim C44 \\sim C47 \\sim C49
\\sim C52 \\sim C54 \\sim C52A \\sim C54A \\sim C49A \\sim C47A \\sim C33 \\sim
C38 \\sim C58 \\sim C59A \\sim C43 \\sim C48 \\sim C53 \\sim C53A \\sim C48A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(N14A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=
 Sof(H54A)=Sof(C55A)=1-FVAR(1)
 Sof(N14)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=FVAR(1)
 Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=
 Sof(N15A)=Sof(C137)=Sof(H137)=1-FVAR(2)
 Sof(N15)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=
 Sof(C60)=Sof(H60)=FVAR(2)
 Sof(C50A)=Sof(N13A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(3)
 Sof(N13)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C67(H67), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84),
  C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
 C94(H94), C97(H97), C98(H98), C99(H99), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C112(H112),
 C113(H113), C114(H114), C117(H117), C118(H118), C119(H119), C120(H120),
 C52A(H52A), C53A(H53A), C54A(H54A), C57A(H57A), C59A(H59A), C60A(H60A),
 C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A), C137(H137)
5.b Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C123(H12D,H12E,H12F), C125(H12G,H12H,H12I), C127(H12J,
 H12K,H12L), C129(H12M,H12N,H12O), C133(H13A,H13B,H13C), C135(H13D,H13E,H13F),
 C131(H13G,H13H,H13I)
;
_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 1.06928(2) 0.48999(2) 0.23180(2) 0.02553(8) Uani 1 1 d . . . . .
Cu2 Cu 0.92393(2) 0.49090(2) 0.27144(2) 0.02662(8) Uani 1 1 d . . . . .
O1 O 0.82635(9) 0.54291(5) 0.29089(11) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.91249(8) 0.55222(5) 0.36965(11) 0.0353(4) Uani 1 1 d . . . . .
O3 O 1.09543(9) 0.54251(5) 0.11909(10) 0.0361(4) Uani 1 1 d . . . . .
O4 O 1.16211(8) 0.54585(5) 0.22205(10) 0.0347(4) Uani 1 1 d . . . . .
N1 N 1.12496(9) 0.44444(5) 0.26251(11) 0.0266(4) Uani 1 1 d . . . . .
N2 N 1.01718(9) 0.45209(5) 0.16355(11) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.93951(9) 0.51504(5) 0.16602(11) 0.0250(4) Uani 1 1 d . . . . .
N4 N 1.05065(9) 0.51047(5) 0.33862(11) 0.0267(4) Uani 1 1 d . . . . .
N5 N 0.96837(9) 0.44965(5) 0.33580(11) 0.0253(4) Uani 1 1 d . . . . .
N6 N 0.86201(10) 0.44720(5) 0.23350(12) 0.0287(4) Uani 1 1 d . . . . .
N7 N 0.88258(10) 0.53244(5) 0.32006(12) 0.0288(4) Uani 1 1 d . . . . .
N8 N 1.11352(9) 0.53060(5) 0.18457(12) 0.0268(4) Uani 1 1 d . . . . .
C1 C 1.17980(12) 0.44251(7) 0.31261(15) 0.0314(5) Uani 1 1 d . . . . .
H1 H 1.196923 0.463855 0.336433 0.038 Uiso 1 1 calc R U . . .
C2 C 1.21258(12) 0.41068(7) 0.33112(15) 0.0348(5) Uani 1 1 d . . . . .
H2 H 1.251947 0.410281 0.365949 0.042 Uiso 1 1 calc R U . . .
C3 C 1.18658(13) 0.37941(7) 0.29759(15) 0.0352(6) Uani 1 1 d . . . . .
H3 H 1.207792 0.357198 0.309605 0.042 Uiso 1 1 calc R U . . .
C4 C 1.12959(12) 0.38087(6) 0.24662(14) 0.0319(5) Uani 1 1 d . . . . .
H4 H 1.110883 0.359716 0.223512 0.038 Uiso 1 1 calc R U . . .
C5 C 1.09993(11) 0.41398(6) 0.22962(13) 0.0262(5) Uani 1 1 d . . . . .
C6 C 1.04032(11) 0.41838(6) 0.17301(13) 0.0259(5) Uani 1 1 d . . . . .
C7 C 1.01084(12) 0.38995(6) 0.13065(14) 0.0292(5) Uani 1 1 d . . . . .
H7 H 1.026794 0.366310 0.139375 0.035 Uiso 1 1 calc R U . . .
C8 C 0.95814(12) 0.39675(6) 0.07590(14) 0.0311(5) Uani 1 1 d . . . . .
H8 H 0.937592 0.377741 0.046272 0.037 Uiso 1 1 calc R U . . .
C9 C 0.93517(12) 0.43139(6) 0.06413(14) 0.0280(5) Uani 1 1 d . . . . .
H9 H 0.899789 0.436592 0.025547 0.034 Uiso 1 1 calc R U . . .
C10 C 0.96528(11) 0.45833(6) 0.11030(13) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.94241(10) 0.49583(6) 0.10110(13) 0.0244(4) Uani 1 1 d . . . . .
C12 C 0.92663(10) 0.51022(6) 0.02776(14) 0.0268(5) Uani 1 1 d . . . . .
H12 H 0.928143 0.495857 -0.016891 0.032 Uiso 1 1 calc R U . . .
C13 C 0.90868(11) 0.54587(6) 0.02117(14) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.897744 0.556360 -0.028102 0.035 Uiso 1 1 calc R U . . .
C14 C 0.90697(11) 0.56584(6) 0.08725(14) 0.0292(5) Uani 1 1 d . . . . .
H14 H 0.895029 0.590346 0.084222 0.035 Uiso 1 1 calc R U . . .
C15 C 0.92285(11) 0.54970(6) 0.15790(14) 0.0265(5) Uani 1 1 d . . . . .
H15 H 0.921980 0.563761 0.203083 0.032 Uiso 1 1 calc R U . . .
C16 C 0.80765(12) 0.44815(7) 0.18297(15) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.796583 0.469885 0.156670 0.041 Uiso 1 1 calc R U . . .
C17 C 0.76655(13) 0.41879(7) 0.16716(16) 0.0389(6) Uani 1 1 d . . . . .
H17 H 0.728710 0.420245 0.130153 0.047 Uiso 1 1 calc R U . . .
C18 C 0.78215(13) 0.38732(7) 0.20672(18) 0.0417(6) Uani 1 1 d . . . . .
H18 H 0.754552 0.366919 0.198005 0.050 Uiso 1 1 calc R U . . .
C19 C 0.83840(12) 0.38599(7) 0.25905(16) 0.0364(6) Uani 1 1 d . . . . .
H19 H 0.849836 0.364671 0.286777 0.044 Uiso 1 1 calc R U . . .
C20 C 0.87815(11) 0.41633(6) 0.27064(14) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.93928(12) 0.41719(6) 0.32503(14) 0.0281(5) Uani 1 1 d . . . . .
C22 C 0.96593(13) 0.38680(7) 0.36260(16) 0.0352(6) Uani 1 1 d . . . . .
H22 H 0.945593 0.364175 0.352903 0.042 Uiso 1 1 calc R U . . .
C23 C 1.02214(13) 0.39001(7) 0.41397(16) 0.0393(6) Uani 1 1 d . . . . .
H23 H 1.041446 0.369544 0.439473 0.047 Uiso 1 1 calc R U . . .
C24 C 1.05037(12) 0.42354(7) 0.42815(15) 0.0356(6) Uani 1 1 d . . . . .
H24 H 1.087870 0.426486 0.465176 0.043 Uiso 1 1 calc R U . . .
C25 C 1.02264(11) 0.45259(6) 0.38713(13) 0.0280(5) Uani 1 1 d . . . . .
C26 C 1.05098(11) 0.48888(7) 0.40031(14) 0.0287(5) Uani 1 1 d . . . . .
C27 C 1.07527(12) 0.49987(8) 0.47425(15) 0.0357(6) Uani 1 1 d . . . . .
H27 H 1.075949 0.483937 0.516676 0.043 Uiso 1 1 calc R U . . .
C28 C 1.09853(13) 0.53468(8) 0.48469(16) 0.0407(6) Uani 1 1 d . . . . .
H28 H 1.116509 0.542682 0.534221 0.049 Uiso 1 1 calc R U . . .
C29 C 1.09517(12) 0.55714(7) 0.42293(16) 0.0375(6) Uani 1 1 d . . . . .
H29 H 1.109629 0.581176 0.429068 0.045 Uiso 1 1 calc R U . . .
C30 C 1.07044(12) 0.54442(7) 0.35136(15) 0.0325(5) Uani 1 1 d . . . . .
H30 H 1.067227 0.560450 0.308947 0.039 Uiso 1 1 calc R U . . .
Cu3 Cu 0.44685(2) 0.61182(2) 0.76737(2) 0.02895(8) Uani 1 1 d . U . . .
Cu4 Cu 0.58840(2) 0.61242(2) 0.72972(2) 0.02900(8) Uani 1 1 d . U . . .
O5 O 0.34539(9) 0.66293(5) 0.76488(13) 0.0468(5) Uani 1 1 d . U . . .
O6 O 0.42910(8) 0.67854(4) 0.84270(11) 0.0348(4) Uani 1 1 d . U . . .
O7 O 0.60662(9) 0.66842(5) 0.62237(10) 0.0375(4) Uani 1 1 d . U . . .
O8 O 0.67491(9) 0.67055(5) 0.72365(11) 0.0405(4) Uani 1 1 d . U . . .
N9 N 0.38109(9) 0.56857(5) 0.72950(11) 0.0268(4) Uani 1 1 d . U . . .
N10 N 0.48500(9) 0.57036(5) 0.83528(11) 0.0266(4) Uani 1 1 d . U . . .
N11 N 0.56236(10) 0.63164(5) 0.83974(12) 0.0307(4) Uani 1 1 d . U . . .
N12 N 0.40181(10) 0.65583(5) 0.79702(13) 0.0325(4) Uani 1 1 d . U . . .
N13 N 0.65948(18) 0.57469(8) 0.7829(2) 0.0268(7) Uani 0.823(4) 1 d . U P A 1
N14 N 0.55594(15) 0.56531(8) 0.67984(16) 0.0250(6) Uani 0.814(4) 1 d . U P A 1
N15 N 0.46999(15) 0.62304(9) 0.65274(18) 0.0275(6) Uani 0.805(4) 1 d . U P A 1
N16 N 0.62730(10) 0.65477(5) 0.68493(12) 0.0295(4) Uani 1 1 d . U . . .
C31 C 0.32918(12) 0.56975(7) 0.67579(15) 0.0325(5) Uani 1 1 d . U . . .
H31 H 0.320043 0.591472 0.648691 0.039 Uiso 1 1 calc R U . . .
C32 C 0.28787(13) 0.54079(7) 0.65756(16) 0.0370(6) Uani 1 1 d . U . . .
H32 H 0.251521 0.542549 0.618594 0.044 Uiso 1 1 calc R U . . .
C33 C 0.30096(13) 0.50932(7) 0.69752(17) 0.0374(6) Uani 1 1 d . U . . .
H33 H 0.273135 0.489132 0.686866 0.045 Uiso 1 1 calc R U . . .
C34 C 0.35468(12) 0.50739(7) 0.75298(16) 0.0336(5) Uani 1 1 d . U . . .
H34 H 0.364329 0.485935 0.780912 0.040 Uiso 1 1 calc R U . . .
C35 C 0.39494(11) 0.53774(6) 0.76750(14) 0.0269(5) Uani 1 1 d . U . . .
C36 C 0.45460(11) 0.53816(6) 0.82450(14) 0.0283(5) Uani 1 1 d . U . . .
C37 C 0.47842(13) 0.50761(7) 0.86363(16) 0.0370(6) Uani 1 1 d . U . . .
H37 H 0.456311 0.485386 0.855041 0.044 Uiso 1 1 calc R U . . .
C38 C 0.53482(13) 0.51029(7) 0.91517(17) 0.0402(6) Uani 1 1 d . U . . .
H38 H 0.552724 0.489700 0.941472 0.048 Uiso 1 1 calc R U . . .
C39 C 0.56507(13) 0.54305(7) 0.92828(16) 0.0377(6) Uani 1 1 d . U . . .
H39 H 0.603143 0.545364 0.964715 0.045 Uiso 1 1 calc R U . . .
C40 C 0.53889(11) 0.57282(7) 0.88716(13) 0.0300(5) Uani 1 1 d . U . . .
C41 C 0.56782(11) 0.60873(7) 0.89994(14) 0.0308(5) Uani 1 1 d . U . . .
C42 C 0.59786(13) 0.61837(8) 0.97269(16) 0.0403(6) Uani 1 1 d . U . . .
H42 H 0.601928 0.601638 1.013817 0.048 Uiso 1 1 calc R U . . .
C43 C 0.62159(13) 0.65283(8) 0.98365(17) 0.0434(6) Uani 1 1 d . U . . .
H43 H 0.643540 0.659848 1.032132 0.052 Uiso 1 1 calc R U . . .
C44 C 0.61318(12) 0.67672(7) 0.92405(17) 0.0390(6) Uani 1 1 d . U . . .
H44 H 0.627775 0.700689 0.931174 0.047 Uiso 1 1 calc R U . . .
C45 C 0.58290(12) 0.66535(7) 0.85278(16) 0.0346(5) Uani 1 1 d . U . . .
H45 H 0.576556 0.682111 0.811820 0.042 Uiso 1 1 calc R U . . .
C46 C 0.71044(16) 0.58157(9) 0.8363(2) 0.0302(7) Uani 0.823(4) 1 d . U P A 1
H46 H 0.718205 0.605595 0.852097 0.036 Uiso 0.823(4) 1 calc R U P A 1
C47 C 0.75229(15) 0.55540(9) 0.8696(2) 0.0360(7) Uani 0.823(4) 1 d . U P A 1
H47 H 0.787615 0.561230 0.907778 0.043 Uiso 0.823(4) 1 calc R U P A 1
C48 C 0.74126(17) 0.52036(10) 0.8457(2) 0.0377(8) Uani 0.823(4) 1 d . U P A 1
H48 H 0.769644 0.501813 0.866594 0.045 Uiso 0.823(4) 1 calc R U P A 1
C49 C 0.6894(3) 0.51283(13) 0.7919(4) 0.0360(11) Uani 0.823(4) 1 d . U P A 1
H49 H 0.680840 0.488937 0.775578 0.043 Uiso 0.823(4) 1 calc R U P A 1
C50 C 0.64863(17) 0.54062(8) 0.76081(19) 0.0270(7) Uani 0.823(4) 1 d . U P A 1
C51 C 0.5905(2) 0.53532(9) 0.7029(2) 0.0257(8) Uani 0.814(4) 1 d . U P A 1
C52 C 0.57124(15) 0.50186(8) 0.67365(18) 0.0313(7) Uani 0.814(4) 1 d . U P A 1
H52 H 0.595776 0.481184 0.690397 0.038 Uiso 0.814(4) 1 calc R U P A 1
C53 C 0.51648(18) 0.49903(11) 0.6204(2) 0.0362(8) Uani 0.814(4) 1 d . U P A 1
H53 H 0.502627 0.476353 0.600411 0.043 Uiso 0.814(4) 1 calc R U P A 1
C54 C 0.4816(2) 0.52950(11) 0.5961(2) 0.0353(8) Uani 0.814(4) 1 d . U P A 1
H54 H 0.443820 0.528053 0.558940 0.042 Uiso 0.814(4) 1 calc R U P A 1
C55 C 0.50289(16) 0.56225(9) 0.62713(19) 0.0262(6) Uani 0.814(4) 1 d . U P A 1
C56 C 0.47053(17) 0.59616(13) 0.60041(19) 0.0257(8) Uani 0.805(4) 1 d . U P A 1
C57 C 0.44608(14) 0.60062(9) 0.52369(18) 0.0336(7) Uani 0.805(4) 1 d . U P A 1
H57 H 0.444752 0.581138 0.488736 0.040 Uiso 0.805(4) 1 calc R U P A 1
C58 C 0.4234(2) 0.63446(13) 0.4987(3) 0.0370(10) Uani 0.805(4) 1 d . U P A 1
H58 H 0.406293 0.638248 0.446544 0.044 Uiso 0.805(4) 1 calc R U P A 1
C59 C 0.42616(18) 0.66210(11) 0.5509(3) 0.0366(8) Uani 0.805(4) 1 d . U P A 1
H59 H 0.412828 0.685478 0.534933 0.044 Uiso 0.805(4) 1 calc R U P A 1
C60 C 0.44849(16) 0.65529(12) 0.6263(2) 0.0319(7) Uani 0.805(4) 1 d . U P A 1
H60 H 0.448873 0.674391 0.662187 0.038 Uiso 0.805(4) 1 calc R U P A 1
Cu5 Cu 0.45076(2) 0.63829(2) 0.25790(2) 0.02771(8) Uani 1 1 d . . . . .
Cu6 Cu 0.59485(2) 0.63892(2) 0.22875(2) 0.02622(8) Uani 1 1 d . . . . .
O9 O 0.42652(10) 0.58083(6) 0.35733(12) 0.0499(5) Uani 1 1 d . . . . .
O10 O 0.36053(10) 0.58058(5) 0.25512(12) 0.0476(5) Uani 1 1 d . . . . .
O11 O 0.68200(9) 0.60836(5) 0.13359(12) 0.0419(4) Uani 1 1 d . . . . .
O12 O 0.60435(8) 0.57144(4) 0.14979(10) 0.0331(4) Uani 1 1 d . . . . .
N17 N 0.39035(10) 0.68301(5) 0.23154(12) 0.0277(4) Uani 1 1 d . . . . .
N18 N 0.49572(9) 0.67557(5) 0.33444(11) 0.0236(4) Uani 1 1 d . . . . .
N19 N 0.57441(9) 0.61363(5) 0.33053(11) 0.0254(4) Uani 1 1 d . . . . .
N20 N 0.66600(10) 0.67625(5) 0.28009(12) 0.0286(4) Uani 1 1 d . . . . .
N21 N 0.56178(10) 0.68538(5) 0.17574(11) 0.0274(4) Uani 1 1 d . . . . .
N22 N 0.47101(10) 0.62813(5) 0.14410(12) 0.0306(4) Uani 1 1 d . . . . .
N23 N 0.40825(10) 0.59466(5) 0.29454(12) 0.0291(4) Uani 1 1 d . . . . .
N24 N 0.63093(9) 0.60104(5) 0.16545(12) 0.0300(4) Uani 1 1 d . . . . .
C61 C 0.59212(11) 0.57915(6) 0.33686(14) 0.0283(5) Uani 1 1 d . . . . .
H61 H 0.593011 0.565543 0.291040 0.034 Uiso 1 1 calc R U . . .
C62 C 0.60920(11) 0.56242(6) 0.40723(15) 0.0297(5) Uani 1 1 d . . . . .
H62 H 0.621569 0.537965 0.409349 0.036 Uiso 1 1 calc R U . . .
C63 C 0.60786(11) 0.58203(7) 0.47402(14) 0.0308(5) Uani 1 1 d . . . . .
H63 H 0.619896 0.571331 0.522868 0.037 Uiso 1 1 calc R U . . .
C64 C 0.58878(11) 0.61744(6) 0.46893(14) 0.0290(5) Uani 1 1 d . . . . .
H64 H 0.587472 0.631448 0.514126 0.035 Uiso 1 1 calc R U . . .
C65 C 0.57147(10) 0.63224(6) 0.39605(13) 0.0249(4) Uani 1 1 d . . . . .
C66 C 0.54686(11) 0.66948(6) 0.38880(13) 0.0246(4) Uani 1 1 d . . . . .
C67 C 0.57411(12) 0.69640(6) 0.43758(14) 0.0307(5) Uani 1 1 d . . . . .
H67 H 0.609490 0.691401 0.476307 0.037 Uiso 1 1 calc R U . . .
C68 C 0.54845(13) 0.73055(7) 0.42832(15) 0.0336(5) Uani 1 1 d . . . . .
H68 H 0.567101 0.749465 0.459783 0.040 Uiso 1 1 calc R U . . .
C69 C 0.49570(12) 0.73707(6) 0.37325(15) 0.0307(5) Uani 1 1 d . . . . .
H69 H 0.477523 0.760367 0.366674 0.037 Uiso 1 1 calc R U . . .
C70 C 0.46958(11) 0.70892(6) 0.32750(13) 0.0254(5) Uani 1 1 d . . . . .
C71 C 0.41092(11) 0.71305(6) 0.26916(14) 0.0267(5) Uani 1 1 d . . . . .
C72 C 0.37821(12) 0.74549(6) 0.25429(15) 0.0317(5) Uani 1 1 d . . . . .
H72 H 0.393210 0.766430 0.281443 0.038 Uiso 1 1 calc R U . . .
C73 C 0.32386(12) 0.74672(7) 0.19968(16) 0.0342(5) Uani 1 1 d . . . . .
H73 H 0.301144 0.768597 0.188612 0.041 Uiso 1 1 calc R U . . .
C74 C 0.30244(13) 0.71561(7) 0.16080(16) 0.0356(6) Uani 1 1 d . . . . .
H74 H 0.264774 0.715762 0.123390 0.043 Uiso 1 1 calc R U . . .
C75 C 0.33773(12) 0.68450(7) 0.17836(15) 0.0329(5) Uani 1 1 d . . . . .
H75 H 0.323972 0.663285 0.151468 0.039 Uiso 1 1 calc R U . . .
C76 C 0.44706(12) 0.59698(7) 0.11562(15) 0.0339(5) Uani 1 1 d . . . . .
H76 H 0.445776 0.577314 0.149784 0.041 Uiso 1 1 calc R U . . .
C77 C 0.42390(12) 0.59205(7) 0.03807(16) 0.0351(6) Uani 1 1 d . . . . .
H77 H 0.406907 0.569623 0.019924 0.042 Uiso 1 1 calc R U . . .
C78 C 0.42630(13) 0.62050(7) -0.01142(16) 0.0378(6) Uani 1 1 d . . . . .
H78 H 0.409783 0.618116 -0.064197 0.045 Uiso 1 1 calc R U . . .
C79 C 0.45284(13) 0.65250(7) 0.01605(15) 0.0363(6) Uani 1 1 d . . . . .
H79 H 0.455602 0.672216 -0.017685 0.044 Uiso 1 1 calc R U . . .
C80 C 0.47554(12) 0.65549(7) 0.09402(14) 0.0310(5) Uani 1 1 d . . . . .
C81 C 0.50902(12) 0.68880(6) 0.12289(14) 0.0309(5) Uani 1 1 d . . . . .
C82 C 0.48818(14) 0.72220(7) 0.09289(16) 0.0404(6) Uani 1 1 d . . . . .
H82 H 0.449934 0.724167 0.056600 0.048 Uiso 1 1 calc R U . . .
C83 C 0.52428(16) 0.75213(7) 0.11712(16) 0.0425(6) Uani 1 1 d . . . . .
H83 H 0.510630 0.774997 0.098007 0.051 Uiso 1 1 calc R U . . .
C84 C 0.57991(14) 0.74882(7) 0.16882(15) 0.0373(6) Uani 1 1 d . . . . .
H84 H 0.605717 0.769186 0.184807 0.045 Uiso 1 1 calc R U . . .
C85 C 0.59789(13) 0.71518(6) 0.19744(14) 0.0309(5) Uani 1 1 d . . . . .
C86 C 0.65739(12) 0.70959(6) 0.25260(14) 0.0290(5) Uani 1 1 d . . . . .
C87 C 0.70355(14) 0.73690(7) 0.27437(17) 0.0373(6) Uani 1 1 d . . . . .
H87 H 0.697139 0.760281 0.253929 0.045 Uiso 1 1 calc R U . . .
C88 C 0.75770(14) 0.72916(7) 0.32536(18) 0.0411(6) Uani 1 1 d . . . . .
H88 H 0.789491 0.747174 0.340241 0.049 Uiso 1 1 calc R U . . .
C89 C 0.76608(13) 0.69509(7) 0.35521(17) 0.0381(6) Uani 1 1 d . . . . .
H89 H 0.802886 0.689309 0.391435 0.046 Uiso 1 1 calc R U . . .
C90 C 0.71874(12) 0.66962(7) 0.33032(15) 0.0318(5) Uani 1 1 d . . . . .
H90 H 0.724340 0.646109 0.350314 0.038 Uiso 1 1 calc R U . . .
Cu7 Cu -0.04092(2) 0.73778(2) 0.25338(2) 0.02434(8) Uani 1 1 d . . . . .
Cu8 Cu 0.10017(2) 0.73749(2) 0.21985(2) 0.02524(8) Uani 1 1 d . . . . .
O13 O 0.10967(9) 0.80488(4) 0.13905(11) 0.0347(4) Uani 1 1 d . . . . .
O14 O 0.17614(8) 0.76481(5) 0.10770(10) 0.0346(4) Uani 1 1 d . . . . .
O15 O -0.06027(8) 0.80302(4) 0.33653(10) 0.0322(4) Uani 1 1 d . . . . .
O16 O -0.13939(8) 0.79055(5) 0.25000(11) 0.0353(4) Uani 1 1 d . . . . .
N25 N -0.10171(9) 0.69220(5) 0.23282(11) 0.0252(4) Uani 1 1 d . . . . .
N26 N 0.00309(9) 0.70280(5) 0.33456(11) 0.0251(4) Uani 1 1 d . . . . .
N27 N 0.08160(9) 0.76464(5) 0.31978(12) 0.0274(4) Uani 1 1 d . . . . .
N28 N -0.02540(9) 0.74711(5) 0.13821(11) 0.0247(4) Uani 1 1 d . . . . .
N29 N 0.06525(9) 0.69026(5) 0.17138(11) 0.0235(4) Uani 1 1 d . . . . .
N30 N 0.17024(9) 0.70117(5) 0.27459(11) 0.0266(4) Uani 1 1 d . . . . .
N31 N 0.13193(9) 0.77388(5) 0.14885(11) 0.0266(4) Uani 1 1 d . . . . .
N32 N -0.08437(9) 0.78244(5) 0.28470(11) 0.0255(4) Uani 1 1 d . . . . .
C91 C -0.15418(11) 0.68905(6) 0.17988(14) 0.0298(5) Uani 1 1 d . . . . .
H91 H -0.166563 0.708959 0.147846 0.036 Uiso 1 1 calc R U . . .
C92 C -0.19136(12) 0.65798(7) 0.16966(15) 0.0343(5) Uani 1 1 d . . . . .
H92 H -0.228408 0.656564 0.131535 0.041 Uiso 1 1 calc R U . . .
C93 C -0.17279(12) 0.62890(7) 0.21694(16) 0.0345(6) Uani 1 1 d . . . . .
H93 H -0.197258 0.607259 0.211643 0.041 Uiso 1 1 calc R U . . .
C94 C -0.11838(12) 0.63186(6) 0.27165(15) 0.0316(5) Uani 1 1 d . . . . .
H94 H -0.104996 0.612329 0.304375 0.038 Uiso 1 1 calc R U . . .
C95 C -0.08347(11) 0.66405(6) 0.27794(14) 0.0266(5) Uani 1 1 d . . . . .
C96 C -0.02480(11) 0.66987(6) 0.33540(13) 0.0264(5) Uani 1 1 d . . . . .
C97 C 0.00041(12) 0.64408(7) 0.38833(16) 0.0350(6) Uani 1 1 d . . . . .
H97 H -0.018955 0.620992 0.387899 0.042 Uiso 1 1 calc R U . . .
C98 C 0.05359(13) 0.65237(7) 0.44121(16) 0.0372(6) Uani 1 1 d . . . . .
H98 H 0.071297 0.634939 0.477206 0.045 Uiso 1 1 calc R U . . .
C99 C 0.08120(12) 0.68623(7) 0.44175(15) 0.0346(5) Uani 1 1 d . . . . .
H99 H 0.117471 0.692532 0.478290 0.042 Uiso 1 1 calc R U . . .
C100 C 0.05418(11) 0.71075(6) 0.38714(13) 0.0273(5) Uani 1 1 d . . . . .
C101 C 0.07948(11) 0.74791(7) 0.38747(14) 0.0282(5) Uani 1 1 d . . . . .
C102 C 0.09825(12) 0.76506(7) 0.45715(15) 0.0349(6) Uani 1 1 d . . . . .
H102 H 0.096841 0.752616 0.504397 0.042 Uiso 1 1 calc R U . . .
C103 C 0.11891(12) 0.80017(8) 0.45753(16) 0.0379(6) Uani 1 1 d . . . . .
H103 H 0.132124 0.812132 0.504675 0.046 Uiso 1 1 calc R U . . .
C104 C 0.11992(12) 0.81736(7) 0.38829(16) 0.0359(6) Uani 1 1 d . . . . .
H104 H 0.133829 0.841530 0.386631 0.043 Uiso 1 1 calc R U . . .
C105 C 0.10039(11) 0.79901(6) 0.32089(15) 0.0312(5) Uani 1 1 d . . . . .
H105 H 0.100262 0.811276 0.273221 0.037 Uiso 1 1 calc R U . . .
C106 C -0.04967(11) 0.77816(6) 0.10910(14) 0.0278(5) Uani 1 1 d . . . . .
H106 H -0.050816 0.797929 0.143025 0.033 Uiso 1 1 calc R U . . .
C107 C -0.07307(11) 0.78295(7) 0.03256(14) 0.0308(5) Uani 1 1 d . . . . .
H107 H -0.089066 0.805549 0.014263 0.037 Uiso 1 1 calc R U . . .
C108 C -0.07270(11) 0.75406(7) -0.01704(14) 0.0309(5) Uani 1 1 d . . . . .
H108 H -0.090051 0.756235 -0.069591 0.037 Uiso 1 1 calc R U . . .
C109 C -0.04668(11) 0.72208(7) 0.01137(14) 0.0288(5) Uani 1 1 d . . . . .
H109 H -0.045523 0.701998 -0.021688 0.035 Uiso 1 1 calc R U . . .
C110 C -0.02209(10) 0.71943(6) 0.08886(13) 0.0248(4) Uani 1 1 d . . . . .
C111 C 0.01264(11) 0.68626(6) 0.11835(13) 0.0241(4) Uani 1 1 d . . . . .
C112 C -0.00653(12) 0.65316(6) 0.08777(14) 0.0296(5) Uani 1 1 d . . . . .
H112 H -0.044496 0.650952 0.051143 0.036 Uiso 1 1 calc R U . . .
C113 C 0.03102(12) 0.62327(6) 0.11184(15) 0.0313(5) Uani 1 1 d . . . . .
H113 H 0.018927 0.600322 0.091901 0.038 Uiso 1 1 calc R U . . .
C114 C 0.08565(12) 0.62739(6) 0.16468(14) 0.0293(5) Uani 1 1 d . . . . .
H114 H 0.112377 0.607353 0.180617 0.035 Uiso 1 1 calc R U . . .
C115 C 0.10173(11) 0.66092(6) 0.19477(13) 0.0245(4) Uani 1 1 d . . . . .
C116 C 0.15992(11) 0.66703(6) 0.25213(13) 0.0260(5) Uani 1 1 d . . . . .
C117 C 0.20195(13) 0.63941(7) 0.28073(17) 0.0362(6) Uani 1 1 d . . . . .
H117 H 0.194069 0.615567 0.263703 0.043 Uiso 1 1 calc R U . . .
C118 C 0.25495(13) 0.64740(7) 0.33399(17) 0.0398(6) Uani 1 1 d . . . . .
H118 H 0.284232 0.629061 0.354011 0.048 Uiso 1 1 calc R U . . .
C119 C 0.26534(13) 0.68233(7) 0.35823(16) 0.0357(6) Uani 1 1 d . . . . .
H119 H 0.301355 0.688396 0.395315 0.043 Uiso 1 1 calc R U . . .
C120 C 0.22176(11) 0.70806(6) 0.32683(14) 0.0298(5) Uani 1 1 d . . . . .
H120 H 0.228813 0.732041 0.343326 0.036 Uiso 1 1 calc R U . . .
N33 N 0.15661(17) 0.37526(9) 0.03616(18) 0.0680(8) Uani 1 1 d . . . . .
C121 C 0.21618(14) 0.32203(8) 0.10741(18) 0.0445(7) Uani 1 1 d . . . . .
H12A H 0.230713 0.304936 0.070146 0.067 Uiso 1 1 calc R U . . .
H12B H 0.184955 0.310363 0.138593 0.067 Uiso 1 1 calc R U . . .
H12C H 0.254786 0.330528 0.141069 0.067 Uiso 1 1 calc R U . . .
C122 C 0.18393(16) 0.35188(9) 0.06678(17) 0.0482(7) Uani 1 1 d . . . . .
N34 N 0.16231(15) 0.36168(7) 0.51641(19) 0.0619(8) Uani 1 1 d . . . . .
C123 C 0.22047(14) 0.42190(8) 0.5522(2) 0.0504(8) Uani 1 1 d . . . . .
H12D H 0.219693 0.437012 0.506238 0.076 Uiso 1 1 calc R U . . .
H12E H 0.266587 0.417582 0.573168 0.076 Uiso 1 1 calc R U . . .
H12F H 0.196851 0.433923 0.591034 0.076 Uiso 1 1 calc R U . . .
C124 C 0.18828(14) 0.38809(8) 0.53152(18) 0.0437(6) Uani 1 1 d . . . . .
N35 N 0.64698(15) 0.25784(8) 0.52742(18) 0.0631(8) Uani 1 1 d . . . . .
C125 C 0.70395(15) 0.19837(9) 0.5704(2) 0.0613(9) Uani 1 1 d . . . . .
H12G H 0.697306 0.180889 0.528512 0.092 Uiso 1 1 calc R U . . .
H12H H 0.684329 0.189329 0.615578 0.092 Uiso 1 1 calc R U . . .
H12I H 0.751596 0.202327 0.583815 0.092 Uiso 1 1 calc R U . . .
C126 C 0.67239(14) 0.23166(9) 0.54573(19) 0.0477(7) Uani 1 1 d . . . . .
N36 N 0.69999(16) 0.51096(8) 0.5415(2) 0.0683(8) Uani 1 1 d . . . . .
C127 C 0.73352(14) 0.45135(7) 0.60979(18) 0.0428(6) Uani 1 1 d . . . . .
H12J H 0.749701 0.434577 0.572947 0.064 Uiso 1 1 calc R U . . .
H12K H 0.694925 0.441070 0.631171 0.064 Uiso 1 1 calc R U . . .
H12L H 0.768742 0.455955 0.651588 0.064 Uiso 1 1 calc R U . . .
C128 C 0.71460(14) 0.48446(8) 0.57092(17) 0.0408(6) Uani 1 1 d . . . . .
N37 N 0.21504(17) 0.63310(9) 0.0211(2) 0.0789(10) Uani 1 1 d . . . . .
C129 C 0.25838(14) 0.57699(7) 0.09555(18) 0.0418(6) Uani 1 1 d . . . . .
H12M H 0.275396 0.559972 0.059799 0.063 Uiso 1 1 calc R U . . .
H12N H 0.221943 0.565999 0.119841 0.063 Uiso 1 1 calc R U . . .
H12O H 0.294076 0.583632 0.135346 0.063 Uiso 1 1 calc R U . . .
C130 C 0.23435(14) 0.60854(8) 0.05372(17) 0.0419(6) Uani 1 1 d . . . . .
N38 N 0.28573(16) 0.23066(9) 0.4654(2) 0.0695(9) Uani 1 1 d . . . . .
C133 C 0.24238(13) 0.29155(7) 0.41142(17) 0.0408(6) Uani 1 1 d . . . . .
H13A H 0.206935 0.287496 0.369578 0.061 Uiso 1 1 calc R U . . .
H13B H 0.278823 0.304627 0.391511 0.061 Uiso 1 1 calc R U . . .
H13C H 0.224979 0.305511 0.452312 0.061 Uiso 1 1 calc R U . . .
C134 C 0.26656(14) 0.25764(8) 0.44219(17) 0.0429(6) Uani 1 1 d . . . . .
N39 N 0.80028(16) 0.39409(8) 0.46375(19) 0.0674(9) Uani 1 1 d . . . . .
C135 C 0.74182(13) 0.33627(8) 0.4128(2) 0.0456(7) Uani 1 1 d . . . . .
H13D H 0.715687 0.341301 0.363491 0.068 Uiso 1 1 calc R U . . .
H13E H 0.712392 0.327571 0.449860 0.068 Uiso 1 1 calc R U . . .
H13F H 0.775252 0.318060 0.405346 0.068 Uiso 1 1 calc R U . . .
C136 C 0.77448(14) 0.36857(8) 0.44210(18) 0.0441(7) Uani 1 1 d . . . . .
N40 N 0.66983(12) 0.48097(7) 0.04122(15) 0.0480(6) Uani 1 1 d . . . . .
C131 C 0.74388(14) 0.53440(8) 0.0911(2) 0.0531(8) Uani 1 1 d . . . . .
H13G H 0.780879 0.536769 0.059563 0.080 Uiso 1 1 calc R U . . .
H13H H 0.761314 0.530122 0.144906 0.080 Uiso 1 1 calc R U . . .
H13I H 0.717573 0.556390 0.087765 0.080 Uiso 1 1 calc R U . . .
C132 C 0.70199(13) 0.50447(8) 0.06306(17) 0.0401(6) Uani 1 1 d . . . . .
N14A N 0.5301(7) 0.5750(3) 0.6572(8) 0.0207(19) Uani 0.186(4) 1 d . U P A 2
C51A C 0.5573(7) 0.5424(4) 0.6690(9) 0.0247(18) Uani 0.186(4) 1 d . U P A 2
C52A C 0.5274(9) 0.5130(4) 0.6224(11) 0.031(2) Uani 0.186(4) 1 d . U P A 2
H52A H 0.543673 0.489307 0.628797 0.037 Uiso 0.186(4) 1 calc R U P A 2
C53A C 0.4748(9) 0.5211(5) 0.5688(11) 0.033(2) Uani 0.186(4) 1 d . U P A 2
H53A H 0.453872 0.502197 0.539167 0.039 Uiso 0.186(4) 1 calc R U P A 2
C54A C 0.4515(6) 0.5543(3) 0.5563(8) 0.030(2) Uani 0.186(4) 1 d . U P A 2
H54A H 0.417487 0.559742 0.516285 0.036 Uiso 0.186(4) 1 calc R U P A 2
C55A C 0.4811(8) 0.5808(5) 0.6068(9) 0.019(2) Uani 0.186(4) 1 d . U P A 2
C56A C 0.4568(6) 0.6173(4) 0.5955(7) 0.0228(17) Uani 0.195(4) 1 d . U P A 2
C57A C 0.4398(9) 0.6303(6) 0.5195(11) 0.029(2) Uani 0.195(4) 1 d . U P A 2
H57A H 0.441740 0.615868 0.475028 0.035 Uiso 0.195(4) 1 calc R U P A 2
C59A C 0.4196(7) 0.6666(4) 0.5153(10) 0.030(2) Uani 0.195(4) 1 d . U P A 2
H59A H 0.405757 0.676278 0.465943 0.036 Uiso 0.195(4) 1 calc R U P A 2
C60A C 0.4188(5) 0.6890(4) 0.5798(7) 0.030(2) Uani 0.195(4) 1 d . U P A 2
H60A H 0.406702 0.713426 0.575634 0.036 Uiso 0.195(4) 1 calc R U P A 2
N15A N 0.4534(5) 0.6376(4) 0.6570(8) 0.020(2) Uani 0.195(4) 1 d . U P A 2
C50A C 0.6148(11) 0.5380(4) 0.7275(12) 0.022(2) Uani 0.177(4) 1 d . U P A 2
N13A N 0.6375(7) 0.5681(4) 0.7589(9) 0.027(2) Uani 0.177(4) 1 d . U P A 2
C46A C 0.6893(10) 0.5685(5) 0.8111(12) 0.029(2) Uani 0.177(4) 1 d . U P A 2
H46A H 0.703451 0.590316 0.835351 0.035 Uiso 0.177(4) 1 calc R U P A 2
C47A C 0.7253(8) 0.5355(5) 0.8318(10) 0.034(2) Uani 0.177(4) 1 d . U P A 2
H47A H 0.762801 0.534415 0.869411 0.041 Uiso 0.177(4) 1 calc R U P A 2
C48A C 0.6983(16) 0.5047(7) 0.789(2) 0.034(3) Uani 0.177(4) 1 d . U P A 2
H48A H 0.721912 0.482811 0.795818 0.040 Uiso 0.177(4) 1 calc R U P A 2
C49A C 0.6431(7) 0.5052(3) 0.7428(8) 0.029(2) Uani 0.177(4) 1 d . U P A 2
H49A H 0.623808 0.483954 0.720751 0.035 Uiso 0.177(4) 1 calc R U P A 2
C137 C 0.4370(6) 0.6724(4) 0.6504(8) 0.025(2) Uani 0.195(4) 1 d . U P A 2
H137 H 0.438006 0.686303 0.696079 0.030 Uiso 0.195(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0846(19) . ?
Cu1 N2 2.0695(19) . ?
Cu1 N4 2.0866(19) . ?
Cu1 N8 1.989(2) . ?
Cu2 N3 2.1034(19) . ?
Cu2 N5 2.0608(19) . ?
Cu2 N6 2.1259(19) . ?
Cu2 N7 1.999(2) . ?
O1 N7 1.260(3) . ?
O2 N7 1.247(3) . ?
O3 N8 1.245(3) . ?
O4 N8 1.260(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.352(3) . ?
N2 C6 1.352(3) . ?
N2 C10 1.348(3) . ?
N3 C11 1.349(3) . ?
N3 C15 1.346(3) . ?
N4 C26 1.346(3) . ?
N4 C30 1.346(3) . ?
N5 C21 1.356(3) . ?
N5 C25 1.347(3) . ?
N6 C16 1.336(3) . ?
N6 C20 1.349(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.486(3) . ?
C6 C7 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C11 1.483(3) . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 C21 1.478(3) . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 C26 1.485(3) . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C30 H30 0.9500 . ?
Cu3 Cu4 3.0086(5) . ?
Cu3 N9 2.1570(19) . ?
Cu3 N10 2.055(2) . ?
Cu3 N12 1.980(2) . ?
Cu3 N15 2.144(3) . ?
Cu3 N15A 2.171(14) . ?
Cu4 N11 2.167(2) . ?
Cu4 N13 2.157(4) . ?
Cu4 N14 2.046(3) . ?
Cu4 N16 1.970(2) . ?
Cu4 N14A 2.157(15) . ?
Cu4 N13A 1.974(16) . ?
O5 N12 1.247(3) . ?
O6 N12 1.254(3) . ?
O7 N16 1.238(3) . ?
O8 N16 1.264(3) . ?
N9 C31 1.333(3) . ?
N9 C35 1.347(3) . ?
N10 C36 1.359(3) . ?
N10 C40 1.345(3) . ?
N11 C41 1.352(3) . ?
N11 C45 1.342(3) . ?
N13 C46 1.340(5) . ?
N13 C50 1.346(4) . ?
N14 C51 1.363(5) . ?
N14 C55 1.343(5) . ?
N15 C56 1.360(5) . ?
N15 C60 1.349(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(3) . ?
C35 C36 1.481(3) . ?
C36 C37 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(4) . ?
C40 C41 1.475(4) . ?
C41 C42 1.396(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.362(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.402(6) . ?
C50 C51 1.480(5) . ?
C51 C52 1.394(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(5) . ?
C55 C56 1.483(5) . ?
C56 C57 1.387(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.369(6) . ?
C60 H60 0.9500 . ?
Cu5 Cu6 3.0154(5) . ?
Cu5 N17 2.0973(19) . ?
Cu5 N18 2.0754(19) . ?
Cu5 N22 2.104(2) . ?
Cu5 N23 1.985(2) . ?
Cu6 N19 2.0925(19) . ?
Cu6 N20 2.136(2) . ?
Cu6 N21 2.0509(19) . ?
Cu6 N24 1.985(2) . ?
O9 N23 1.233(3) . ?
O10 N23 1.243(3) . ?
O11 N24 1.255(3) . ?
O12 N24 1.251(2) . ?
N17 C71 1.347(3) . ?
N17 C75 1.338(3) . ?
N18 C66 1.348(3) . ?
N18 C70 1.358(3) . ?
N19 C61 1.343(3) . ?
N19 C65 1.346(3) . ?
N20 C86 1.343(3) . ?
N20 C90 1.332(3) . ?
N21 C81 1.342(3) . ?
N21 C85 1.367(3) . ?
N22 C76 1.339(3) . ?
N22 C80 1.357(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(3) . ?
C65 C66 1.483(3) . ?
C66 C67 1.395(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(3) . ?
C70 C71 1.488(3) . ?
C71 C72 1.396(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.395(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.397(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.379(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(4) . ?
C80 C81 1.484(4) . ?
C81 C82 1.405(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.372(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.390(3) . ?
C85 C86 1.475(4) . ?
C86 C87 1.411(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.368(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.390(3) . ?
C90 H90 0.9500 . ?
Cu7 Cu8 2.9773(5) . ?
Cu7 N25 2.1142(19) . ?
Cu7 N26 2.0622(19) . ?
Cu7 N28 2.0958(19) . ?
Cu7 N32 1.9943(19) . ?
Cu8 N27 2.087(2) . ?
Cu8 N29 2.0548(18) . ?
Cu8 N30 2.1196(19) . ?
Cu8 N31 1.995(2) . ?
O13 N31 1.252(2) . ?
O14 N31 1.253(3) . ?
O15 N32 1.248(3) . ?
O16 N32 1.248(3) . ?
N25 C91 1.337(3) . ?
N25 C95 1.345(3) . ?
N26 C96 1.358(3) . ?
N26 C100 1.342(3) . ?
N27 C101 1.342(3) . ?
N27 C105 1.343(3) . ?
N28 C106 1.342(3) . ?
N28 C110 1.354(3) . ?
N29 C111 1.343(3) . ?
N29 C115 1.363(3) . ?
N30 C116 1.348(3) . ?
N30 C120 1.336(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.384(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.397(3) . ?
C95 C96 1.487(3) . ?
C96 C97 1.396(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.393(3) . ?
C100 C101 1.484(3) . ?
C101 C102 1.392(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.381(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.381(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.380(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.394(3) . ?
C110 C111 1.493(3) . ?
C111 C112 1.389(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.394(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.372(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.387(3) . ?
C115 C116 1.481(3) . ?
C116 C117 1.398(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.376(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.385(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.381(3) . ?
C120 H120 0.9500 . ?
N33 C122 1.139(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 C122 1.443(4) . ?
N34 C124 1.139(4) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 C124 1.453(4) . ?
N35 C126 1.138(4) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 C126 1.447(5) . ?
N36 C128 1.142(4) . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C127 C128 1.446(4) . ?
N37 C130 1.130(4) . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
C129 C130 1.447(4) . ?
N38 C134 1.142(4) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C133 C134 1.445(4) . ?
N39 C136 1.136(4) . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C135 C136 1.446(4) . ?
N40 C132 1.137(4) . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C131 C132 1.459(4) . ?
N14A C51A 1.344(19) . ?
N14A C55A 1.27(2) . ?
C51A C52A 1.46(2) . ?
C51A C50A 1.48(3) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.37(3) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.34(2) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.417(19) . ?
C55A C56A 1.46(2) . ?
C56A C57A 1.42(2) . ?
C56A N15A 1.321(18) . ?
C57A H57A 0.9500 . ?
C57A C59A 1.42(3) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.41(2) . ?
C60A H60A 0.9500 . ?
C60A C137 1.394(18) . ?
N15A C137 1.349(17) . ?
C50A N13A 1.32(3) . ?
C50A C49A 1.37(2) . ?
N13A C46A 1.31(2) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.46(3) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.45(4) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.31(4) . ?
C49A H49A 0.9500 . ?
C137 H137 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
N1 Cu1 N4 102.47(8) . . ?
N2 Cu1 N1 79.33(7) . . ?
N2 Cu1 N4 129.56(7) . . ?
N8 Cu1 N1 118.56(8) . . ?
N8 Cu1 N2 120.77(8) . . ?
N8 Cu1 N4 102.73(8) . . ?
N3 Cu2 N6 101.39(8) . . ?
N5 Cu2 N3 134.57(7) . . ?
N5 Cu2 N6 78.51(8) . . ?
N7 Cu2 N3 98.30(8) . . ?
N7 Cu2 N5 122.12(8) . . ?
N7 Cu2 N6 118.19(8) . . ?
C1 N1 Cu1 126.87(16) . . ?
C1 N1 C5 118.6(2) . . ?
C5 N1 Cu1 114.47(15) . . ?
C6 N2 Cu1 114.97(15) . . ?
C10 N2 Cu1 126.20(15) . . ?
C10 N2 C6 118.78(19) . . ?
C11 N3 Cu2 121.91(15) . . ?
C15 N3 Cu2 116.62(15) . . ?
C15 N3 C11 117.4(2) . . ?
C26 N4 Cu1 120.45(15) . . ?
C30 N4 Cu1 114.63(16) . . ?
C30 N4 C26 117.4(2) . . ?
C21 N5 Cu2 116.07(16) . . ?
C25 N5 Cu2 125.41(16) . . ?
C25 N5 C21 118.5(2) . . ?
C16 N6 Cu2 127.06(17) . . ?
C16 N6 C20 118.7(2) . . ?
C20 N6 Cu2 113.97(16) . . ?
O1 N7 Cu2 118.22(16) . . ?
O2 N7 Cu2 124.25(15) . . ?
O2 N7 O1 116.6(2) . . ?
O3 N8 Cu1 123.57(15) . . ?
O3 N8 O4 116.82(19) . . ?
O4 N8 Cu1 119.60(15) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 115.47(19) . . ?
C4 C5 C6 122.7(2) . . ?
N2 C6 C5 115.6(2) . . ?
N2 C6 C7 121.7(2) . . ?
C7 C6 C5 122.7(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(2) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.4(2) . . ?
N2 C10 C11 116.80(19) . . ?
C9 C10 C11 120.8(2) . . ?
N3 C11 C10 117.1(2) . . ?
N3 C11 C12 122.6(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 123.3(2) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N6 C16 H16 118.5 . . ?
N6 C16 C17 123.0(2) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
N6 C20 C19 121.5(2) . . ?
N6 C20 C21 115.7(2) . . ?
C19 C20 C21 122.8(2) . . ?
N5 C21 C20 115.5(2) . . ?
N5 C21 C22 121.8(2) . . ?
C22 C21 C20 122.7(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.6 . . ?
N5 C25 C24 122.4(2) . . ?
N5 C25 C26 116.9(2) . . ?
C24 C25 C26 120.7(2) . . ?
N4 C26 C25 117.2(2) . . ?
N4 C26 C27 122.3(2) . . ?
C27 C26 C25 120.5(2) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
N4 C30 C29 123.3(2) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N9 Cu3 Cu4 120.71(5) . . ?
N9 Cu3 N15A 99.0(3) . . ?
N10 Cu3 Cu4 79.79(5) . . ?
N10 Cu3 N9 77.91(8) . . ?
N10 Cu3 N15 125.47(11) . . ?
N10 Cu3 N15A 142.5(3) . . ?
N12 Cu3 Cu4 121.80(6) . . ?
N12 Cu3 N9 114.80(8) . . ?
N12 Cu3 N10 129.42(8) . . ?
N12 Cu3 N15 103.45(12) . . ?
N12 Cu3 N15A 86.3(4) . . ?
N15 Cu3 Cu4 59.15(8) . . ?
N15 Cu3 N9 92.90(9) . . ?
N15A Cu3 Cu4 69.7(3) . . ?
N11 Cu4 Cu3 58.81(5) . . ?
N13 Cu4 Cu3 120.61(8) . . ?
N13 Cu4 N11 92.91(10) . . ?
N14 Cu4 Cu3 79.38(8) . . ?
N14 Cu4 N11 124.49(9) . . ?
N14 Cu4 N13 77.70(13) . . ?
N16 Cu4 Cu3 121.54(6) . . ?
N16 Cu4 N11 103.21(8) . . ?
N16 Cu4 N13 114.98(10) . . ?
N16 Cu4 N14 130.59(10) . . ?
N16 Cu4 N14A 120.6(3) . . ?
N16 Cu4 N13A 124.6(4) . . ?
N14A Cu4 Cu3 69.4(3) . . ?
N14A Cu4 N11 124.5(3) . . ?
N13A Cu4 Cu3 113.8(4) . . ?
N13A Cu4 N11 102.4(4) . . ?
N13A Cu4 N14A 80.4(6) . . ?
C31 N9 Cu3 127.31(17) . . ?
C31 N9 C35 118.8(2) . . ?
C35 N9 Cu3 113.84(16) . . ?
C36 N10 Cu3 117.04(16) . . ?
C40 N10 Cu3 124.39(16) . . ?
C40 N10 C36 118.5(2) . . ?
C41 N11 Cu4 117.98(16) . . ?
C45 N11 Cu4 111.28(17) . . ?
C45 N11 C41 117.9(2) . . ?
O5 N12 Cu3 119.08(16) . . ?
O5 N12 O6 117.5(2) . . ?
O6 N12 Cu3 123.19(15) . . ?
C46 N13 Cu4 127.1(2) . . ?
C46 N13 C50 118.2(4) . . ?
C50 N13 Cu4 114.7(3) . . ?
C51 N14 Cu4 117.0(3) . . ?
C55 N14 Cu4 124.2(3) . . ?
C55 N14 C51 118.8(3) . . ?
C56 N15 Cu3 119.9(2) . . ?
C60 N15 Cu3 113.6(2) . . ?
C60 N15 C56 117.4(3) . . ?
O7 N16 Cu4 124.80(16) . . ?
O7 N16 O8 116.45(19) . . ?
O8 N16 Cu4 118.66(16) . . ?
N9 C31 H31 118.4 . . ?
N9 C31 C32 123.2(2) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
N9 C35 C34 121.2(2) . . ?
N9 C35 C36 115.7(2) . . ?
C34 C35 C36 123.0(2) . . ?
N10 C36 C35 115.3(2) . . ?
N10 C36 C37 122.3(2) . . ?
C37 C36 C35 122.4(2) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(2) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.1(2) . . ?
C40 C39 H39 120.4 . . ?
N10 C40 C39 121.7(2) . . ?
N10 C40 C41 116.4(2) . . ?
C39 C40 C41 121.8(2) . . ?
N11 C41 C40 117.6(2) . . ?
N11 C41 C42 122.3(2) . . ?
C42 C41 C40 120.1(2) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
N11 C45 C44 122.6(3) . . ?
N11 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
N13 C46 H46 118.4 . . ?
N13 C46 C47 123.2(3) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.2(3) . . ?
C48 C47 H47 120.9 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
N13 C50 C49 121.5(4) . . ?
N13 C50 C51 114.6(3) . . ?
C49 C50 C51 123.8(4) . . ?
N14 C51 C50 116.0(3) . . ?
N14 C51 C52 121.2(4) . . ?
C52 C51 C50 122.8(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.7(4) . . ?
C55 C54 H54 120.6 . . ?
N14 C55 C54 122.3(3) . . ?
N14 C55 C56 115.9(3) . . ?
C54 C55 C56 121.7(4) . . ?
N15 C56 C55 117.3(3) . . ?
N15 C56 C57 122.1(4) . . ?
C57 C56 C55 120.5(4) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.7(4) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.8(4) . . ?
C60 C59 H59 120.6 . . ?
N15 C60 C59 123.8(4) . . ?
N15 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
N17 Cu5 Cu6 120.63(6) . . ?
N17 Cu5 N22 96.05(8) . . ?
N18 Cu5 Cu6 74.73(5) . . ?
N18 Cu5 N17 79.00(7) . . ?
N18 Cu5 N22 127.80(8) . . ?
N22 Cu5 Cu6 63.47(6) . . ?
N23 Cu5 Cu6 121.42(6) . . ?
N23 Cu5 N17 117.78(8) . . ?
N23 Cu5 N18 121.55(8) . . ?
N23 Cu5 N22 106.81(8) . . ?
N19 Cu6 Cu5 64.61(5) . . ?
N19 Cu6 N20 97.26(8) . . ?
N20 Cu6 Cu5 123.81(5) . . ?
N21 Cu6 Cu5 78.87(5) . . ?
N21 Cu6 N19 133.06(7) . . ?
N21 Cu6 N20 78.83(8) . . ?
N24 Cu6 Cu5 120.55(6) . . ?
N24 Cu6 N19 105.41(8) . . ?
N24 Cu6 N20 115.46(8) . . ?
N24 Cu6 N21 118.58(8) . . ?
C71 N17 Cu5 114.71(15) . . ?
C75 N17 Cu5 126.07(16) . . ?
C75 N17 C71 119.0(2) . . ?
C66 N18 Cu5 126.24(15) . . ?
C66 N18 C70 118.80(19) . . ?
C70 N18 Cu5 114.96(15) . . ?
C61 N19 Cu6 115.51(15) . . ?
C61 N19 C65 117.7(2) . . ?
C65 N19 Cu6 121.10(15) . . ?
C86 N20 Cu6 113.79(16) . . ?
C90 N20 Cu6 127.75(16) . . ?
C90 N20 C86 118.3(2) . . ?
C81 N21 Cu6 126.12(16) . . ?
C81 N21 C85 118.4(2) . . ?
C85 N21 Cu6 115.44(16) . . ?
C76 N22 Cu5 114.12(17) . . ?
C76 N22 C80 117.8(2) . . ?
C80 N22 Cu5 120.27(16) . . ?
O9 N23 Cu5 122.20(16) . . ?
O9 N23 O10 117.1(2) . . ?
O10 N23 Cu5 120.66(16) . . ?
O11 N24 Cu6 117.35(15) . . ?
O12 N24 Cu6 125.49(15) . . ?
O12 N24 O11 116.9(2) . . ?
N19 C61 H61 118.4 . . ?
N19 C61 C62 123.1(2) . . ?
C62 C61 H61 118.4 . . ?
C61 C62 H62 120.6 . . ?
C63 C62 C61 118.7(2) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(2) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.7(2) . . ?
C65 C64 H64 120.6 . . ?
N19 C65 C64 122.5(2) . . ?
N19 C65 C66 117.4(2) . . ?
C64 C65 C66 120.1(2) . . ?
N18 C66 C65 116.45(19) . . ?
N18 C66 C67 122.1(2) . . ?
C67 C66 C65 121.4(2) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.6(2) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.9(2) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 118.9(2) . . ?
C70 C69 H69 120.5 . . ?
N18 C70 C69 121.7(2) . . ?
N18 C70 C71 115.6(2) . . ?
C69 C70 C71 122.7(2) . . ?
N17 C71 C70 115.44(19) . . ?
N17 C71 C72 121.4(2) . . ?
C72 C71 C70 123.1(2) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.1(2) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(2) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 121.0 . . ?
C75 C74 C73 118.0(2) . . ?
C75 C74 H74 121.0 . . ?
N17 C75 C74 122.9(2) . . ?
N17 C75 H75 118.6 . . ?
C74 C75 H75 118.5 . . ?
N22 C76 H76 118.5 . . ?
N22 C76 C77 123.1(2) . . ?
C77 C76 H76 118.5 . . ?
C76 C77 H77 120.8 . . ?
C78 C77 C76 118.3(2) . . ?
C78 C77 H77 120.8 . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(3) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.0(3) . . ?
C80 C79 H79 120.5 . . ?
N22 C80 C79 122.0(2) . . ?
N22 C80 C81 118.5(2) . . ?
C79 C80 C81 119.4(2) . . ?
N21 C81 C80 117.1(2) . . ?
N21 C81 C82 121.8(2) . . ?
C82 C81 C80 121.0(2) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 C81 118.8(3) . . ?
C83 C82 H82 120.6 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(2) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.5 . . ?
C83 C84 C85 118.9(2) . . ?
C85 C84 H84 120.5 . . ?
N21 C85 C84 122.0(2) . . ?
N21 C85 C86 116.2(2) . . ?
C84 C85 C86 121.9(2) . . ?
N20 C86 C85 115.6(2) . . ?
N20 C86 C87 121.4(2) . . ?
C87 C86 C85 123.0(2) . . ?
C86 C87 H87 120.5 . . ?
C88 C87 C86 119.0(2) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 119.9(2) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 121.2 . . ?
C88 C89 C90 117.6(3) . . ?
C90 C89 H89 121.2 . . ?
N20 C90 C89 123.8(2) . . ?
N20 C90 H90 118.1 . . ?
C89 C90 H90 118.1 . . ?
N25 Cu7 Cu8 121.17(5) . . ?
N26 Cu7 Cu8 77.20(5) . . ?
N26 Cu7 N25 78.72(8) . . ?
N26 Cu7 N28 131.81(7) . . ?
N28 Cu7 Cu8 64.38(5) . . ?
N28 Cu7 N25 96.66(7) . . ?
N32 Cu7 Cu8 121.17(5) . . ?
N32 Cu7 N25 117.31(8) . . ?
N32 Cu7 N26 121.12(8) . . ?
N32 Cu7 N28 103.77(7) . . ?
N27 Cu8 Cu7 64.68(5) . . ?
N27 Cu8 N30 96.22(8) . . ?
N29 Cu8 Cu7 77.78(5) . . ?
N29 Cu8 N27 132.78(7) . . ?
N29 Cu8 N30 79.45(7) . . ?
N30 Cu8 Cu7 121.65(5) . . ?
N31 Cu8 Cu7 119.94(6) . . ?
N31 Cu8 N27 106.49(8) . . ?
N31 Cu8 N29 116.95(8) . . ?
N31 Cu8 N30 118.32(7) . . ?
C91 N25 Cu7 126.48(16) . . ?
C91 N25 C95 118.9(2) . . ?
C95 N25 Cu7 114.57(15) . . ?
C96 N26 Cu7 115.79(15) . . ?
C100 N26 Cu7 125.05(16) . . ?
C100 N26 C96 119.1(2) . . ?
C101 N27 Cu8 122.19(16) . . ?
C101 N27 C105 118.1(2) . . ?
C105 N27 Cu8 113.82(16) . . ?
C106 N28 Cu7 114.91(15) . . ?
C106 N28 C110 117.7(2) . . ?
C110 N28 Cu7 120.28(15) . . ?
C111 N29 Cu8 126.37(15) . . ?
C111 N29 C115 118.77(19) . . ?
C115 N29 Cu8 114.82(15) . . ?
C116 N30 Cu8 113.77(15) . . ?
C120 N30 Cu8 128.35(16) . . ?
C120 N30 C116 117.9(2) . . ?
O13 N31 Cu8 125.78(15) . . ?
O13 N31 O14 116.28(19) . . ?
O14 N31 Cu8 117.87(15) . . ?
O15 N32 Cu7 124.55(15) . . ?
O15 N32 O16 117.48(19) . . ?
O16 N32 Cu7 117.96(15) . . ?
N25 C91 H91 118.5 . . ?
N25 C91 C92 122.9(2) . . ?
C92 C91 H91 118.5 . . ?
C91 C92 H92 120.9 . . ?
C91 C92 C93 118.1(2) . . ?
C93 C92 H92 120.9 . . ?
C92 C93 H93 120.3 . . ?
C94 C93 C92 119.4(2) . . ?
C94 C93 H93 120.3 . . ?
C93 C94 H94 120.6 . . ?
C93 C94 C95 118.9(2) . . ?
C95 C94 H94 120.6 . . ?
N25 C95 C94 121.8(2) . . ?
N25 C95 C96 115.46(19) . . ?
C94 C95 C96 122.8(2) . . ?
N26 C96 C95 115.4(2) . . ?
N26 C96 C97 120.9(2) . . ?
C97 C96 C95 123.7(2) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 C96 119.5(2) . . ?
C98 C97 H97 120.3 . . ?
C97 C98 H98 120.1 . . ?
C97 C98 C99 119.8(2) . . ?
C99 C98 H98 120.1 . . ?
C98 C99 H99 121.0 . . ?
C98 C99 C100 118.0(2) . . ?
C100 C99 H99 121.0 . . ?
N26 C100 C99 122.7(2) . . ?
N26 C100 C101 116.9(2) . . ?
C99 C100 C101 120.4(2) . . ?
N27 C101 C100 118.6(2) . . ?
N27 C101 C102 121.4(2) . . ?
C102 C101 C100 119.9(2) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 119.9(3) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.8 . . ?
C104 C103 C102 118.5(2) . . ?
C104 C103 H103 120.8 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 119.0(2) . . ?
C105 C104 H104 120.5 . . ?
N27 C105 C104 123.0(2) . . ?
N27 C105 H105 118.5 . . ?
C104 C105 H105 118.5 . . ?
N28 C106 H106 118.2 . . ?
N28 C106 C107 123.6(2) . . ?
C107 C106 H106 118.2 . . ?
C106 C107 H107 120.7 . . ?
C106 C107 C108 118.6(2) . . ?
C108 C107 H107 120.7 . . ?
C107 C108 H108 120.6 . . ?
C109 C108 C107 118.8(2) . . ?
C109 C108 H108 120.6 . . ?
C108 C109 H109 120.2 . . ?
C108 C109 C110 119.6(2) . . ?
C110 C109 H109 120.2 . . ?
N28 C110 C109 121.7(2) . . ?
N28 C110 C111 118.2(2) . . ?
C109 C110 C111 120.0(2) . . ?
N29 C111 C110 117.05(19) . . ?
N29 C111 C112 122.2(2) . . ?
C112 C111 C110 120.6(2) . . ?
C111 C112 H112 120.6 . . ?
C111 C112 C113 118.7(2) . . ?
C113 C112 H112 120.6 . . ?
C112 C113 H113 120.4 . . ?
C114 C113 C112 119.2(2) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 H114 120.1 . . ?
C113 C114 C115 119.8(2) . . ?
C115 C114 H114 120.1 . . ?
N29 C115 C114 121.3(2) . . ?
N29 C115 C116 116.41(19) . . ?
C114 C115 C116 122.3(2) . . ?
N30 C116 C115 115.5(2) . . ?
N30 C116 C117 121.9(2) . . ?
C117 C116 C115 122.5(2) . . ?
C116 C117 H117 120.6 . . ?
C118 C117 C116 118.8(2) . . ?
C118 C117 H117 120.6 . . ?
C117 C118 H118 120.2 . . ?
C117 C118 C119 119.6(2) . . ?
C119 C118 H118 120.2 . . ?
C118 C119 H119 121.0 . . ?
C120 C119 C118 118.0(2) . . ?
C120 C119 H119 121.0 . . ?
N30 C120 C119 123.8(2) . . ?
N30 C120 H120 118.1 . . ?
C119 C120 H120 118.1 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
N33 C122 C121 177.6(4) . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C124 C123 H12D 109.5 . . ?
C124 C123 H12E 109.5 . . ?
C124 C123 H12F 109.5 . . ?
N34 C124 C123 178.7(4) . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C126 C125 H12G 109.5 . . ?
C126 C125 H12H 109.5 . . ?
C126 C125 H12I 109.5 . . ?
N35 C126 C125 178.8(4) . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C128 C127 H12J 109.5 . . ?
C128 C127 H12K 109.5 . . ?
C128 C127 H12L 109.5 . . ?
N36 C128 C127 178.7(4) . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C130 C129 H12M 109.5 . . ?
C130 C129 H12N 109.5 . . ?
C130 C129 H12O 109.5 . . ?
N37 C130 C129 179.4(3) . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C134 C133 H13A 109.5 . . ?
C134 C133 H13B 109.5 . . ?
C134 C133 H13C 109.5 . . ?
N38 C134 C133 179.0(4) . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C136 C135 H13D 109.5 . . ?
C136 C135 H13E 109.5 . . ?
C136 C135 H13F 109.5 . . ?
N39 C136 C135 178.8(4) . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C132 C131 H13G 109.5 . . ?
C132 C131 H13H 109.5 . . ?
C132 C131 H13I 109.5 . . ?
N40 C132 C131 179.4(3) . . ?
C51A N14A Cu4 108.1(12) . . ?
C55A N14A Cu4 129.1(12) . . ?
C55A N14A C51A 122.6(16) . . ?
N14A C51A C52A 117.4(15) . . ?
N14A C51A C50A 119.3(15) . . ?
C52A C51A C50A 123.3(15) . . ?
C51A C52A H52A 121.4 . . ?
C53A C52A C51A 117.2(16) . . ?
C53A C52A H52A 121.4 . . ?
C52A C53A H53A 118.3 . . ?
C54A C53A C52A 123.3(17) . . ?
C54A C53A H53A 118.3 . . ?
C53A C54A H54A 122.2 . . ?
C53A C54A C55A 115.5(16) . . ?
C55A C54A H54A 122.2 . . ?
N14A C55A C54A 123.8(18) . . ?
N14A C55A C56A 118.8(14) . . ?
C54A C55A C56A 117.3(15) . . ?
C57A C56A C55A 119.4(15) . . ?
N15A C56A C55A 118.3(14) . . ?
N15A C56A C57A 122.2(15) . . ?
C56A C57A H57A 122.7 . . ?
C56A C57A C59A 114.6(17) . . ?
C59A C57A H57A 122.7 . . ?
C57A C59A H59A 118.0 . . ?
C60A C59A C57A 124.0(16) . . ?
C60A C59A H59A 118.0 . . ?
C59A C60A H60A 122.7 . . ?
C137 C60A C59A 114.6(14) . . ?
C137 C60A H60A 122.7 . . ?
C56A N15A Cu3 118.6(10) . . ?
C56A N15A C137 121.3(14) . . ?
C137 N15A Cu3 117.9(9) . . ?
N13A C50A C51A 113.9(15) . . ?
N13A C50A C49A 125(2) . . ?
C49A C50A C51A 121.3(18) . . ?
C50A N13A Cu4 118.0(14) . . ?
C46A N13A Cu4 120.8(12) . . ?
C46A N13A C50A 121.0(18) . . ?
N13A C46A H46A 119.9 . . ?
N13A C46A C47A 120.2(17) . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A H47A 123.3 . . ?
C48A C47A C46A 113(2) . . ?
C48A C47A H47A 123.3 . . ?
C47A C48A H48A 118.1 . . ?
C49A C48A C47A 124(2) . . ?
C49A C48A H48A 118.1 . . ?
C50A C49A H49A 121.8 . . ?
C48A C49A C50A 116.4(19) . . ?
C48A C49A H49A 121.8 . . ?
C60A C137 H137 118.5 . . ?
N15A C137 C60A 123.1(14) . . ?
N15A C137 H137 118.5 . . ?

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 N1 C1 C2 178.10(18) . . . . ?
Cu1 N1 C5 C4 -177.22(17) . . . . ?
Cu1 N1 C5 C6 4.4(2) . . . . ?
Cu1 N2 C6 C5 -1.0(2) . . . . ?
Cu1 N2 C6 C7 -179.43(16) . . . . ?
Cu1 N2 C10 C9 176.70(16) . . . . ?
Cu1 N2 C10 C11 -1.5(3) . . . . ?
Cu1 N4 C26 C25 -38.0(3) . . . . ?
Cu1 N4 C26 C27 143.45(19) . . . . ?
Cu1 N4 C30 C29 -145.2(2) . . . . ?
Cu2 N3 C11 C10 -27.6(3) . . . . ?
Cu2 N3 C11 C12 154.07(17) . . . . ?
Cu2 N3 C15 C14 -155.72(18) . . . . ?
Cu2 N5 C21 C20 -2.2(2) . . . . ?
Cu2 N5 C21 C22 177.32(18) . . . . ?
Cu2 N5 C25 C24 -179.44(17) . . . . ?
Cu2 N5 C25 C26 2.5(3) . . . . ?
Cu2 N6 C16 C17 -173.59(19) . . . . ?
Cu2 N6 C20 C19 172.83(18) . . . . ?
Cu2 N6 C20 C21 -5.9(2) . . . . ?
N1 C1 C2 C3 -1.5(4) . . . . ?
N1 C5 C6 N2 -2.3(3) . . . . ?
N1 C5 C6 C7 176.1(2) . . . . ?
N2 C6 C7 C8 2.3(3) . . . . ?
N2 C10 C11 N3 -41.9(3) . . . . ?
N2 C10 C11 C12 136.5(2) . . . . ?
N3 C11 C12 C13 1.5(3) . . . . ?
N4 C26 C27 C28 1.5(4) . . . . ?
N5 C21 C22 C23 2.1(4) . . . . ?
N5 C25 C26 N4 -38.0(3) . . . . ?
N5 C25 C26 C27 140.6(2) . . . . ?
N6 C16 C17 C18 1.2(4) . . . . ?
N6 C20 C21 N5 5.5(3) . . . . ?
N6 C20 C21 C22 -174.1(2) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 N1 C5 C6 -178.2(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 N1 -1.0(3) . . . . ?
C3 C4 C5 C6 177.3(2) . . . . ?
C4 C5 C6 N2 179.4(2) . . . . ?
C4 C5 C6 C7 -2.2(3) . . . . ?
C5 N1 C1 C2 1.1(3) . . . . ?
C5 C6 C7 C8 -176.0(2) . . . . ?
C6 N2 C10 C9 -0.8(3) . . . . ?
C6 N2 C10 C11 -178.96(19) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 N2 2.6(3) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C9 C10 C11 N3 139.9(2) . . . . ?
C9 C10 C11 C12 -41.8(3) . . . . ?
C10 N2 C6 C5 176.70(18) . . . . ?
C10 N2 C6 C7 -1.7(3) . . . . ?
C10 C11 C12 C13 -176.7(2) . . . . ?
C11 N3 C15 C14 2.0(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 N3 -0.7(3) . . . . ?
C15 N3 C11 C10 175.91(19) . . . . ?
C15 N3 C11 C12 -2.4(3) . . . . ?
C16 N6 C20 C19 -1.9(3) . . . . ?
C16 N6 C20 C21 179.4(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 N6 1.8(4) . . . . ?
C18 C19 C20 C21 -179.6(2) . . . . ?
C19 C20 C21 N5 -173.2(2) . . . . ?
C19 C20 C21 C22 7.2(4) . . . . ?
C20 N6 C16 C17 0.4(4) . . . . ?
C20 C21 C22 C23 -178.3(2) . . . . ?
C21 N5 C25 C24 1.2(3) . . . . ?
C21 N5 C25 C26 -176.90(19) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 -3.0(4) . . . . ?
C23 C24 C25 N5 1.9(4) . . . . ?
C23 C24 C25 C26 179.9(2) . . . . ?
C24 C25 C26 N4 143.9(2) . . . . ?
C24 C25 C26 C27 -37.6(3) . . . . ?
C25 N5 C21 C20 177.19(19) . . . . ?
C25 N5 C21 C22 -3.3(3) . . . . ?
C25 C26 C27 C28 -177.0(2) . . . . ?
C26 N4 C30 C29 4.8(3) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C28 C29 C30 N4 -1.6(4) . . . . ?
C30 N4 C26 C25 173.9(2) . . . . ?
C30 N4 C26 C27 -4.7(3) . . . . ?
Cu3 N9 C31 C32 -177.13(18) . . . . ?
Cu3 N9 C35 C34 176.43(17) . . . . ?
Cu3 N9 C35 C36 -3.7(2) . . . . ?
Cu3 N10 C36 C35 -3.3(2) . . . . ?
Cu3 N10 C36 C37 175.92(18) . . . . ?
Cu3 N10 C40 C39 -175.83(18) . . . . ?
Cu3 N10 C40 C41 5.8(3) . . . . ?
Cu3 N15 C56 C55 -43.6(4) . . . . ?
Cu3 N15 C56 C57 140.7(3) . . . . ?
Cu3 N15 C60 C59 -145.6(3) . . . . ?
Cu3 N15A C137 C60A -158.9(9) . . . . ?
Cu4 N11 C41 C40 -47.9(3) . . . . ?
Cu4 N11 C41 C42 133.9(2) . . . . ?
Cu4 N11 C45 C44 -136.7(2) . . . . ?
Cu4 N13 C46 C47 177.5(2) . . . . ?
Cu4 N13 C50 C49 -178.1(4) . . . . ?
Cu4 N13 C50 C51 1.0(3) . . . . ?
Cu4 N14 C51 C50 -1.1(3) . . . . ?
Cu4 N14 C51 C52 178.4(2) . . . . ?
Cu4 N14 C55 C54 -178.4(2) . . . . ?
Cu4 N14 C55 C56 5.1(4) . . . . ?
Cu4 N14A C51A C52A -176.9(9) . . . . ?
Cu4 N14A C51A C50A 3.1(14) . . . . ?
Cu4 N14A C55A C54A 172.4(10) . . . . ?
Cu4 N14A C55A C56A -2(2) . . . . ?
Cu4 N13A C46A C47A -179.7(10) . . . . ?
N9 C31 C32 C33 0.5(4) . . . . ?
N9 C35 C36 N10 4.6(3) . . . . ?
N9 C35 C36 C37 -174.6(2) . . . . ?
N10 C36 C37 C38 0.1(4) . . . . ?
N10 C40 C41 N11 -31.1(3) . . . . ?
N10 C40 C41 C42 147.1(2) . . . . ?
N11 C41 C42 C43 1.3(4) . . . . ?
N13 C46 C47 C48 0.8(5) . . . . ?
N13 C50 C51 N14 0.0(4) . . . . ?
N13 C50 C51 C52 -179.5(3) . . . . ?
N14 C51 C52 C53 0.2(5) . . . . ?
N14 C55 C56 N15 -34.3(4) . . . . ?
N14 C55 C56 C57 141.5(3) . . . . ?
N15 C56 C57 C58 3.4(5) . . . . ?
C31 N9 C35 C34 -1.8(3) . . . . ?
C31 N9 C35 C36 178.1(2) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 N9 1.4(3) . . . . ?
C33 C34 C35 C36 -178.5(2) . . . . ?
C34 C35 C36 N10 -175.4(2) . . . . ?
C34 C35 C36 C37 5.3(3) . . . . ?
C35 N9 C31 C32 0.9(4) . . . . ?
C35 C36 C37 C38 179.3(2) . . . . ?
C36 N10 C40 C39 1.7(3) . . . . ?
C36 N10 C40 C41 -176.6(2) . . . . ?
C36 C37 C38 C39 1.8(4) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C38 C39 C40 N10 0.1(4) . . . . ?
C38 C39 C40 C41 178.4(2) . . . . ?
C39 C40 C41 N11 150.5(2) . . . . ?
C39 C40 C41 C42 -31.2(3) . . . . ?
C40 N10 C36 C35 178.95(19) . . . . ?
C40 N10 C36 C37 -1.8(3) . . . . ?
C40 C41 C42 C43 -176.9(2) . . . . ?
C41 N11 C45 C44 4.2(3) . . . . ?
C41 C42 C43 C44 2.1(4) . . . . ?
C42 C43 C44 C45 -2.2(4) . . . . ?
C43 C44 C45 N11 -1.0(4) . . . . ?
C45 N11 C41 C40 173.8(2) . . . . ?
C45 N11 C41 C42 -4.4(3) . . . . ?
C46 N13 C50 C49 -0.4(5) . . . . ?
C46 N13 C50 C51 178.7(3) . . . . ?
C46 C47 C48 C49 -1.3(6) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?
C48 C49 C50 N13 -0.1(8) . . . . ?
C48 C49 C50 C51 -179.2(4) . . . . ?
C49 C50 C51 N14 179.1(4) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C50 N13 C46 C47 0.0(5) . . . . ?
C50 C51 C52 C53 179.6(3) . . . . ?
C51 N14 C55 C54 0.8(4) . . . . ?
C51 N14 C55 C56 -175.7(3) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 N14 -0.1(5) . . . . ?
C53 C54 C55 C56 176.2(3) . . . . ?
C54 C55 C56 N15 149.1(3) . . . . ?
C54 C55 C56 C57 -35.1(5) . . . . ?
C55 N14 C51 C50 179.7(3) . . . . ?
C55 N14 C51 C52 -0.9(4) . . . . ?
C55 C56 C57 C58 -172.2(3) . . . . ?
C56 N15 C60 C59 1.4(5) . . . . ?
C56 C57 C58 C59 0.1(5) . . . . ?
C57 C58 C59 C60 -2.7(6) . . . . ?
C58 C59 C60 N15 2.0(6) . . . . ?
C60 N15 C56 C55 171.6(3) . . . . ?
C60 N15 C56 C57 -4.1(5) . . . . ?
Cu5 N17 C71 C70 -4.7(2) . . . . ?
Cu5 N17 C71 C72 176.09(18) . . . . ?
Cu5 N17 C75 C74 -175.99(19) . . . . ?
Cu5 N18 C66 C65 -2.3(3) . . . . ?
Cu5 N18 C66 C67 179.68(16) . . . . ?
Cu5 N18 C70 C69 -178.06(17) . . . . ?
Cu5 N18 C70 C71 3.0(2) . . . . ?
Cu5 N22 C76 C77 146.3(2) . . . . ?
Cu5 N22 C80 C79 -143.8(2) . . . . ?
Cu5 N22 C80 C81 39.5(3) . . . . ?
Cu6 N19 C61 C62 151.75(18) . . . . ?
Cu6 N19 C65 C64 -149.33(17) . . . . ?
Cu6 N19 C65 C66 32.5(3) . . . . ?
Cu6 N20 C86 C85 4.9(2) . . . . ?
Cu6 N20 C86 C87 -173.68(18) . . . . ?
Cu6 N20 C90 C89 173.57(19) . . . . ?
Cu6 N21 C81 C80 -6.8(3) . . . . ?
Cu6 N21 C81 C82 176.49(19) . . . . ?
Cu6 N21 C85 C84 -177.32(19) . . . . ?
Cu6 N21 C85 C86 3.1(3) . . . . ?
N17 C71 C72 C73 -0.2(4) . . . . ?
N18 C66 C67 C68 -1.5(3) . . . . ?
N18 C70 C71 N17 1.2(3) . . . . ?
N18 C70 C71 C72 -179.6(2) . . . . ?
N19 C61 C62 C63 0.1(3) . . . . ?
N19 C65 C66 N18 39.3(3) . . . . ?
N19 C65 C66 C67 -142.7(2) . . . . ?
N20 C86 C87 C88 -0.9(4) . . . . ?
N21 C81 C82 C83 1.8(4) . . . . ?
N21 C85 C86 N20 -5.4(3) . . . . ?
N21 C85 C86 C87 173.2(2) . . . . ?
N22 C76 C77 C78 0.5(4) . . . . ?
N22 C80 C81 N21 36.5(3) . . . . ?
N22 C80 C81 C82 -146.7(2) . . . . ?
C61 N19 C65 C64 2.8(3) . . . . ?
C61 N19 C65 C66 -175.37(19) . . . . ?
C61 C62 C63 C64 0.9(3) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 N19 -1.9(3) . . . . ?
C63 C64 C65 C66 176.3(2) . . . . ?
C64 C65 C66 N18 -138.9(2) . . . . ?
C64 C65 C66 C67 39.1(3) . . . . ?
C65 N19 C61 C62 -2.0(3) . . . . ?
C65 C66 C67 C68 -179.4(2) . . . . ?
C66 N18 C70 C69 2.2(3) . . . . ?
C66 N18 C70 C71 -176.77(19) . . . . ?
C66 C67 C68 C69 2.0(4) . . . . ?
C67 C68 C69 C70 -0.4(4) . . . . ?
C68 C69 C70 N18 -1.7(3) . . . . ?
C68 C69 C70 C71 177.2(2) . . . . ?
C69 C70 C71 N17 -177.7(2) . . . . ?
C69 C70 C71 C72 1.4(3) . . . . ?
C70 N18 C66 C65 177.39(19) . . . . ?
C70 N18 C66 C67 -0.6(3) . . . . ?
C70 C71 C72 C73 -179.4(2) . . . . ?
C71 N17 C75 C74 -1.0(4) . . . . ?
C71 C72 C73 C74 0.4(4) . . . . ?
C72 C73 C74 C75 -0.8(4) . . . . ?
C73 C74 C75 N17 1.1(4) . . . . ?
C75 N17 C71 C70 179.8(2) . . . . ?
C75 N17 C71 C72 0.6(3) . . . . ?
C76 N22 C80 C79 3.6(3) . . . . ?
C76 N22 C80 C81 -173.1(2) . . . . ?
C76 C77 C78 C79 1.7(4) . . . . ?
C77 C78 C79 C80 -1.2(4) . . . . ?
C78 C79 C80 N22 -1.5(4) . . . . ?
C78 C79 C80 C81 175.1(2) . . . . ?
C79 C80 C81 N21 -140.2(2) . . . . ?
C79 C80 C81 C82 36.5(3) . . . . ?
C80 N22 C76 C77 -3.1(4) . . . . ?
C80 C81 C82 C83 -174.8(3) . . . . ?
C81 N21 C85 C84 2.7(3) . . . . ?
C81 N21 C85 C86 -176.9(2) . . . . ?
C81 C82 C83 C84 0.8(4) . . . . ?
C82 C83 C84 C85 -1.6(4) . . . . ?
C83 C84 C85 N21 -0.1(4) . . . . ?
C83 C84 C85 C86 179.4(2) . . . . ?
C84 C85 C86 N20 175.0(2) . . . . ?
C84 C85 C86 C87 -6.4(4) . . . . ?
C85 N21 C81 C80 173.2(2) . . . . ?
C85 N21 C81 C82 -3.5(3) . . . . ?
C85 C86 C87 C88 -179.3(2) . . . . ?
C86 N20 C90 C89 -1.0(4) . . . . ?
C86 C87 C88 C89 -0.6(4) . . . . ?
C87 C88 C89 C90 1.2(4) . . . . ?
C88 C89 C90 N20 -0.4(4) . . . . ?
C90 N20 C86 C85 -179.8(2) . . . . ?
C90 N20 C86 C87 1.6(3) . . . . ?
Cu7 N25 C91 C92 179.53(18) . . . . ?
Cu7 N25 C95 C94 -179.94(17) . . . . ?
Cu7 N25 C95 C96 1.1(2) . . . . ?
Cu7 N26 C96 C95 -0.5(2) . . . . ?
Cu7 N26 C96 C97 -179.41(17) . . . . ?
Cu7 N26 C100 C99 178.68(17) . . . . ?
Cu7 N26 C100 C101 1.5(3) . . . . ?
Cu7 N28 C106 C107 -148.62(19) . . . . ?
Cu7 N28 C110 C109 145.06(17) . . . . ?
Cu7 N28 C110 C111 -38.7(2) . . . . ?
Cu8 N27 C101 C100 -33.0(3) . . . . ?
Cu8 N27 C101 C102 149.19(18) . . . . ?
Cu8 N27 C105 C104 -151.13(19) . . . . ?
Cu8 N29 C111 C110 3.1(3) . . . . ?
Cu8 N29 C111 C112 178.75(16) . . . . ?
Cu8 N29 C115 C114 -177.47(17) . . . . ?
Cu8 N29 C115 C116 1.1(2) . . . . ?
Cu8 N30 C116 C115 -0.8(2) . . . . ?
Cu8 N30 C116 C117 178.58(19) . . . . ?
Cu8 N30 C120 C119 -178.94(19) . . . . ?
N25 C91 C92 C93 0.0(4) . . . . ?
N25 C95 C96 N26 -0.4(3) . . . . ?
N25 C95 C96 C97 178.4(2) . . . . ?
N26 C96 C97 C98 1.1(4) . . . . ?
N26 C100 C101 N27 -37.7(3) . . . . ?
N26 C100 C101 C102 140.2(2) . . . . ?
N27 C101 C102 C103 0.7(4) . . . . ?
N28 C106 C107 C108 1.2(3) . . . . ?
N28 C110 C111 N29 -34.3(3) . . . . ?
N28 C110 C111 C112 150.0(2) . . . . ?
N29 C111 C112 C113 -1.4(3) . . . . ?
N29 C115 C116 N30 -0.2(3) . . . . ?
N29 C115 C116 C117 -179.5(2) . . . . ?
N30 C116 C117 C118 0.7(4) . . . . ?
C91 N25 C95 C94 -0.9(3) . . . . ?
C91 N25 C95 C96 -179.80(19) . . . . ?
C91 C92 C93 C94 -0.3(4) . . . . ?
C92 C93 C94 C95 0.0(4) . . . . ?
C93 C94 C95 N25 0.6(3) . . . . ?
C93 C94 C95 C96 179.4(2) . . . . ?
C94 C95 C96 N26 -179.3(2) . . . . ?
C94 C95 C96 C97 -0.5(3) . . . . ?
C95 N25 C91 C92 0.6(3) . . . . ?
C95 C96 C97 C98 -177.7(2) . . . . ?
C96 N26 C100 C99 1.7(3) . . . . ?
C96 N26 C100 C101 -175.48(19) . . . . ?
C96 C97 C98 C99 0.5(4) . . . . ?
C97 C98 C99 C100 -0.9(4) . . . . ?
C98 C99 C100 N26 -0.2(4) . . . . ?
C98 C99 C100 C101 176.9(2) . . . . ?
C99 C100 C101 N27 145.1(2) . . . . ?
C99 C100 C101 C102 -37.1(3) . . . . ?
C100 N26 C96 C95 176.73(19) . . . . ?
C100 N26 C96 C97 -2.1(3) . . . . ?
C100 C101 C102 C103 -177.0(2) . . . . ?
C101 N27 C105 C104 2.5(3) . . . . ?
C101 C102 C103 C104 0.4(4) . . . . ?
C102 C103 C104 C105 -0.1(4) . . . . ?
C103 C104 C105 N27 -1.4(4) . . . . ?
C105 N27 C101 C100 175.7(2) . . . . ?
C105 N27 C101 C102 -2.1(3) . . . . ?
C106 N28 C110 C109 -3.9(3) . . . . ?
C106 N28 C110 C111 172.32(19) . . . . ?
C106 C107 C108 C109 -2.5(3) . . . . ?
C107 C108 C109 C110 0.6(3) . . . . ?
C108 C109 C110 N28 2.7(3) . . . . ?
C108 C109 C110 C111 -173.5(2) . . . . ?
C109 C110 C111 N29 142.1(2) . . . . ?
C109 C110 C111 C112 -33.7(3) . . . . ?
C110 N28 C106 C107 2.0(3) . . . . ?
C110 C111 C112 C113 174.1(2) . . . . ?
C111 N29 C115 C114 0.3(3) . . . . ?
C111 N29 C115 C116 178.81(19) . . . . ?
C111 C112 C113 C114 -0.1(3) . . . . ?
C112 C113 C114 C115 1.6(3) . . . . ?
C113 C114 C115 N29 -1.8(3) . . . . ?
C113 C114 C115 C116 179.8(2) . . . . ?
C114 C115 C116 N30 178.3(2) . . . . ?
C114 C115 C116 C117 -1.0(3) . . . . ?
C115 N29 C111 C110 -174.37(18) . . . . ?
C115 N29 C111 C112 1.3(3) . . . . ?
C115 C116 C117 C118 -180.0(2) . . . . ?
C116 N30 C120 C119 0.9(4) . . . . ?
C116 C117 C118 C119 0.3(4) . . . . ?
C117 C118 C119 C120 -0.6(4) . . . . ?
C118 C119 C120 N30 0.1(4) . . . . ?
C120 N30 C116 C115 179.4(2) . . . . ?
C120 N30 C116 C117 -1.3(3) . . . . ?
N14A C51A C52A C53A 1(2) . . . . ?
N14A C51A C50A N13A -5(2) . . . . ?
N14A C51A C50A C49A 178.5(12) . . . . ?
N14A C55A C56A C57A 137.3(15) . . . . ?
N14A C55A C56A N15A -40.6(19) . . . . ?
C51A N14A C55A C54A -2(2) . . . . ?
C51A N14A C55A C56A -177.3(12) . . . . ?
C51A C52A C53A C54A 2(2) . . . . ?
C51A C50A N13A Cu4 4.5(18) . . . . ?
C51A C50A N13A C46A -178.9(14) . . . . ?
C51A C50A C49A C48A 173(2) . . . . ?
C52A C51A C50A N13A 174.9(13) . . . . ?
C52A C51A C50A C49A -1(2) . . . . ?
C52A C53A C54A C55A -5(2) . . . . ?
C53A C54A C55A N14A 6(2) . . . . ?
C53A C54A C55A C56A -179.6(13) . . . . ?
C54A C55A C56A C57A -37.9(19) . . . . ?
C54A C55A C56A N15A 144.2(12) . . . . ?
C55A N14A C51A C52A -1.1(18) . . . . ?
C55A N14A C51A C50A 178.9(13) . . . . ?
C55A C56A C57A C59A -177.4(14) . . . . ?
C55A C56A N15A Cu3 -23.1(15) . . . . ?
C55A C56A N15A C137 174.1(12) . . . . ?
C56A C57A C59A C60A 3(2) . . . . ?
C56A N15A C137 C60A 4.0(18) . . . . ?
C57A C56A N15A Cu3 159.1(11) . . . . ?
C57A C56A N15A C137 -3.7(19) . . . . ?
C57A C59A C60A C137 -3(2) . . . . ?
C59A C60A C137 N15A -0.8(17) . . . . ?
N15A C56A C57A C59A 0(2) . . . . ?
C50A C51A C52A C53A -178.6(14) . . . . ?
C50A N13A C46A C47A 4(2) . . . . ?
N13A C50A C49A C48A -3(3) . . . . ?
N13A C46A C47A C48A 1(3) . . . . ?
C46A C47A C48A C49A -7(4) . . . . ?
C47A C48A C49A C50A 8(4) . . . . ?
C49A C50A N13A Cu4 -179.3(12) . . . . ?
C49A C50A N13A C46A -3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.983
_oxdiff_exptl_absorpt_empirical_full_min 0.784
