# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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. 
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data_898chemsabihashaikh_0ma
_database_code_depnum_ccdc_archive 'CCDC 2175372'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Cu N6 O4, N O3, 2.736(H2 O)'
_chemical_formula_sum            'C48 H39.47 Cu N7 O9.74'
_chemical_formula_weight         933.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.8062(4)
_cell_length_b                   13.5060(4)
_cell_length_c                   16.0411(8)
_cell_angle_alpha                101.747(2)
_cell_angle_beta                 104.313(2)
_cell_angle_gamma                114.7610(10)
_cell_volume                     2109.00(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.3
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0549 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.9046.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             967
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6951
_reflns_number_total             9693
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+0.3256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N11-O11 = N11-O12 = N11-O13
 1.15447 with sigma of 0.003
 O11-O12 = O11-O13 = O12-O13
 1.999542 with sigma of 0.003
 N21-O21 = N21-O22 = N21-O23
 1.15447 with sigma of 0.003
 O21-O22 = O21-O23 = O22-O23
 1.999542 with sigma of 0.003
 O1WA-H1WA = O1WA-H1WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.297 with sigma of 0.02
 O1WB-H1WC = O1WB-H1WD
 0.82 with sigma of 0.02
 H1WC-H1WD
 1.297 with sigma of 0.02
 O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.02
 H2WA-H2WB
 1.297 with sigma of 0.02
 O3W-H3WA = O3W-H3WB
 0.82 with sigma of 0.02
 H3WA-H3WB
 1.297 with sigma of 0.02
3. Rigid bond restraints
 O3, O4, N1, C37, C38, C39, C40, C41, C42, C48, C43, C44, C45, C46, C47, O3A,
 O4A, N1A, C37A, C38A, C39A, C40A, C41A, C42A, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, O11, O12, O13, N21, O21, O22, O23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O1WA, O1WB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim N1 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C48 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim O3A \\sim
O4A \\sim N1A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\sim C48A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N11 \\sim O11 \\sim O12 \\sim O13 \\sim N21 \\sim O21 \\sim O22 \\sim O23:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O1WA \\sim O1WB: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(N11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Same fragment restrains
{O3, O4, N1, C37, C38, C39, C40, C41, C42, C48, C43, C44, C45, C46, C47} sigma
for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, N1A, C37A, C38A, C39A, C40A, C41A, C42A, C48A, C43A, C44A, C45A,
C46A, C47A}
6. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.732*FVAR(2)
 Sof(N21)=Sof(O21)=Sof(O22)=Sof(O23)=1-FVAR(2)
 Sof(N11)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(2)
 Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(C48A)=Sof(C43A)=Sof(H43A)=
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=1-FVAR(3)
 Sof(O3)=Sof(O4)=Sof(N1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(C48)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=FVAR(3)
 Sof(O1WB)=Sof(H1WC)=Sof(H1WD)=1-FVAR(4)
 Sof(O1WA)=Sof(H1WA)=Sof(H1WB)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C35(H35A,H35B), C36(H36A,H36B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C39A(H39A), C40A(H40A), C41A(H41A), C43A(H43A), C44A(H44A),
  C45A(H45A)
7.c Fitted hexagon refined as free rotating group:
 C38(C39,C40,C41,C42,C48), C38A(C39A,C40A,C41A,C42A,C48A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65668(2) 0.47050(2) 0.79641(2) 0.05195(11) Uani 1 1 d . . . . .
O1 O 0.8391(2) 0.79601(17) 0.74965(13) 0.0737(5) Uani 1 1 d . . . . .
O2 O 0.5873(2) 0.71659(19) 0.92335(16) 0.0885(7) Uani 1 1 d . . . . .
N2 N 0.52309(19) 0.50209(17) 0.71499(13) 0.0539(5) Uani 1 1 d . . . . .
N3 N 0.7137(2) 0.75442(17) 0.83571(15) 0.0579(5) Uani 1 1 d . . . . .
N4 N 0.81044(16) 0.54829(14) 0.91997(12) 0.0410(4) Uani 1 1 d . . . . .
N5 N 0.81322(19) 0.51151(16) 0.75164(13) 0.0504(4) Uani 1 1 d . . . . .
N6 N 0.65178(18) 0.28282(17) 0.59270(12) 0.0519(5) Uani 1 1 d . . . . .
C1 C 0.4676(2) 0.22468(19) 0.79094(16) 0.0497(5) Uani 1 1 d . . . . .
C2 C 0.5741(3) 0.2342(2) 0.85993(17) 0.0588(6) Uani 1 1 d . . . . .
H2 H 0.656874 0.302325 0.884768 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5581(3) 0.1442(2) 0.8915(2) 0.0711(7) Uani 1 1 d . . . . .
H3 H 0.629389 0.151672 0.938190 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4350(4) 0.0415(2) 0.8537(2) 0.0786(8) Uani 1 1 d . . . . .
H4 H 0.425224 -0.019427 0.875164 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3299(3) 0.0286(2) 0.7866(2) 0.0741(8) Uani 1 1 d . . . . .
H5 H 0.248955 -0.041123 0.761964 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3416(2) 0.1205(2) 0.75317(18) 0.0564(6) Uani 1 1 d . . . . .
C7 C 0.2363(2) 0.1140(2) 0.6840(2) 0.0662(7) Uani 1 1 d . . . . .
H7 H 0.153957 0.045447 0.655974 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2543(2) 0.2072(2) 0.65791(18) 0.0639(7) Uani 1 1 d . . . . .
H8 H 0.183750 0.204687 0.614213 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3823(2) 0.3080(2) 0.69842(16) 0.0526(6) Uani 1 1 d . . . . .
C10 C 0.4101(2) 0.4109(2) 0.67218(16) 0.0565(6) Uani 1 1 d . . . . .
H10 H 0.345139 0.409097 0.624314 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5512(3) 0.6002(2) 0.68141(18) 0.0671(7) Uani 1 1 d . . . . .
H11A H 0.471647 0.580367 0.630538 0.081 Uiso 1 1 calc R U . . .
H11B H 0.622925 0.612382 0.658507 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5915(3) 0.7123(2) 0.7546(2) 0.0700(7) Uani 1 1 d . . . . .
H12A H 0.605897 0.772279 0.727349 0.084 Uiso 1 1 calc R U . . .
H12B H 0.517471 0.700863 0.774830 0.084 Uiso 1 1 calc R U . . .
C13 C 0.8361(3) 0.79821(19) 0.82479(18) 0.0555(6) Uani 1 1 d . . . . .
C14 C 0.9580(2) 0.84863(18) 0.90777(17) 0.0512(5) Uani 1 1 d . . . . .
C15 C 1.0823(3) 0.8923(2) 0.90187(18) 0.0574(6) Uani 1 1 d . . . . .
H15 H 1.089030 0.887455 0.844791 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1992(3) 0.9442(2) 0.9805(2) 0.0647(7) Uani 1 1 d . . . . .
H16 H 1.282893 0.973880 0.975405 0.078 Uiso 1 1 calc R U . . .
C17 C 1.1908(3) 0.9512(2) 1.06382(19) 0.0608(6) Uani 1 1 d . . . . .
H17 H 1.269436 0.986674 1.115571 0.073 Uiso 1 1 calc R U . . .
C18 C 1.0659(3) 0.90616(19) 1.07420(17) 0.0545(6) Uani 1 1 d . . . . .
C19 C 1.0523(3) 0.9098(2) 1.15941(18) 0.0636(6) Uani 1 1 d . . . . .
H19 H 1.128645 0.943512 1.212545 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9284(3) 0.8643(2) 1.1647(2) 0.0711(7) Uani 1 1 d . . . . .
H20 H 0.921069 0.866972 1.221466 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8140(3) 0.8144(2) 1.0873(2) 0.0658(7) Uani 1 1 d . . . . .
H21 H 0.730306 0.784096 1.092351 0.079 Uiso 1 1 calc R U . . .
C22 C 0.8215(3) 0.80861(19) 1.00198(18) 0.0541(6) Uani 1 1 d . . . . .
C23 C 0.6989(3) 0.7563(2) 0.9207(2) 0.0635(7) Uani 1 1 d . . . . .
C24 C 0.9481(2) 0.85422(18) 0.99455(16) 0.0493(5) Uani 1 1 d . . . . .
C25 C 0.80741(19) 0.55586(16) 1.00583(14) 0.0404(4) Uani 1 1 d . . . . .
C26 C 0.6826(2) 0.51249(19) 1.01662(16) 0.0516(5) Uani 1 1 d . . . . .
H26 H 0.603618 0.480861 0.965833 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6771(2) 0.5166(2) 1.10075(18) 0.0596(6) Uani 1 1 d . . . . .
H27 H 0.594201 0.486890 1.106944 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7956(3) 0.5655(2) 1.17869(18) 0.0620(6) Uani 1 1 d . . . . .
H28 H 0.790682 0.567445 1.235923 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9170(2) 0.6096(2) 1.17031(16) 0.0569(6) Uani 1 1 d . . . . .
H29 H 0.994840 0.642552 1.222281 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9273(2) 0.60642(17) 1.08449(15) 0.0437(5) Uani 1 1 d . . . . .
C31 C 1.0506(2) 0.65040(18) 1.07200(16) 0.0491(5) Uani 1 1 d . . . . .
H31 H 1.130951 0.686015 1.122421 0.059 Uiso 1 1 calc R U . . .
C32 C 1.0527(2) 0.64094(17) 0.98648(16) 0.0469(5) Uani 1 1 d . . . . .
H32 H 1.133815 0.669043 0.977763 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9303(2) 0.58809(16) 0.91151(15) 0.0425(5) Uani 1 1 d . . . . .
C34 C 0.9264(2) 0.57328(18) 0.81769(16) 0.0485(5) Uani 1 1 d . . . . .
H34 H 1.005072 0.608388 0.806729 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8100(3) 0.5003(2) 0.65815(18) 0.0621(6) Uani 1 1 d . . . . .
H35A H 0.896119 0.558042 0.661183 0.074 Uiso 1 1 calc R U . . .
H35B H 0.741743 0.516102 0.626257 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7803(2) 0.3807(2) 0.60400(17) 0.0598(6) Uani 1 1 d . . . . .
H36A H 0.781080 0.379729 0.543521 0.072 Uiso 1 1 calc R U . . .
H36B H 0.852514 0.368113 0.634111 0.072 Uiso 1 1 calc R U . . .
O3 O 0.5498(6) 0.3523(4) 0.4997(4) 0.0760(16) Uani 0.603(5) 1 d D U P A 1
O4 O 0.7531(5) 0.2336(6) 0.7061(4) 0.0597(15) Uani 0.603(5) 1 d D U P A 1
N1 N 0.4827(6) 0.3207(5) 0.7549(4) 0.0361(12) Uani 0.603(5) 1 d . U P A 1
C37 C 0.5426(7) 0.2763(6) 0.5316(5) 0.0576(17) Uani 0.603(5) 1 d D U P A 1
C38 C 0.4137(3) 0.1686(3) 0.5069(2) 0.0494(10) Uani 0.603(5) 1 d DG U P A 1
C39 C 0.2977(4) 0.1533(3) 0.4440(3) 0.0637(13) Uani 0.603(5) 1 d DG U P A 1
H39 H 0.300907 0.211693 0.420756 0.076 Uiso 0.603(5) 1 calc R U P A 1
C40 C 0.1767(3) 0.0507(4) 0.4159(3) 0.0715(15) Uani 0.603(5) 1 d DG U P A 1
H40 H 0.099074 0.040438 0.373877 0.086 Uiso 0.603(5) 1 calc R U P A 1
C41 C 0.1719(3) -0.0366(3) 0.4507(3) 0.0644(15) Uani 0.603(5) 1 d DG U P A 1
H41 H 0.090964 -0.105298 0.431911 0.077 Uiso 0.603(5) 1 calc R U P A 1
C42 C 0.2879(4) -0.0214(3) 0.5136(3) 0.0562(12) Uani 0.603(5) 1 d DG U P A 1
C48 C 0.4089(3) 0.0812(3) 0.5416(3) 0.0475(11) Uani 0.603(5) 1 d DG U P A 1
C43 C 0.2836(6) -0.1084(5) 0.5520(5) 0.0583(15) Uani 0.603(5) 1 d D U P A 1
H43 H 0.202714 -0.176533 0.534644 0.070 Uiso 0.603(5) 1 calc R U P A 1
C44 C 0.3967(7) -0.0922(6) 0.6138(5) 0.0596(16) Uani 0.603(5) 1 d D U P A 1
H44 H 0.394731 -0.151113 0.636113 0.071 Uiso 0.603(5) 1 calc R U P A 1
C45 C 0.5183(7) 0.0143(6) 0.6445(6) 0.0574(18) Uani 0.603(5) 1 d D U P A 1
H45 H 0.594102 0.027411 0.690573 0.069 Uiso 0.603(5) 1 calc R U P A 1
C46 C 0.5253(6) 0.0979(6) 0.6073(5) 0.0486(17) Uani 0.603(5) 1 d D U P A 1
C47 C 0.6573(6) 0.2031(6) 0.6334(5) 0.0473(18) Uani 0.603(5) 1 d D U P A 1
O3A O 0.5301(10) 0.3148(7) 0.4806(6) 0.075(2) Uani 0.397(5) 1 d D U P A 2
O4A O 0.7665(8) 0.2294(9) 0.6888(6) 0.059(2) Uani 0.397(5) 1 d D U P A 2
N1A N 0.4924(9) 0.3089(7) 0.7718(6) 0.0359(18) Uani 0.397(5) 1 d . U P A 2
C37A C 0.5235(9) 0.2489(8) 0.5232(7) 0.053(2) Uani 0.397(5) 1 d D U P A 2
C38A C 0.4042(5) 0.1408(5) 0.5082(4) 0.0569(18) Uani 0.397(5) 1 d DG U P A 2
C39A C 0.2829(6) 0.1118(5) 0.4424(4) 0.0619(17) Uani 0.397(5) 1 d DG U P A 2
H39A H 0.278175 0.162885 0.412411 0.074 Uiso 0.397(5) 1 calc R U P A 2
C40A C 0.1686(5) 0.0064(5) 0.4215(5) 0.062(2) Uani 0.397(5) 1 d DG U P A 2
H40A H 0.087462 -0.013067 0.377448 0.074 Uiso 0.397(5) 1 calc R U P A 2
C41A C 0.1757(5) -0.0700(5) 0.4663(5) 0.072(2) Uani 0.397(5) 1 d DG U P A 2
H41A H 0.099239 -0.140531 0.452260 0.086 Uiso 0.397(5) 1 calc R U P A 2
C42A C 0.2970(6) -0.0409(5) 0.5320(5) 0.0527(16) Uani 0.397(5) 1 d DG U P A 2
C48A C 0.4113(5) 0.0645(6) 0.5530(4) 0.0477(15) Uani 0.397(5) 1 d DG U P A 2
C43A C 0.3119(9) -0.1181(8) 0.5746(7) 0.056(2) Uani 0.397(5) 1 d D . P A 2
H43A H 0.239345 -0.192338 0.556979 0.067 Uiso 0.397(5) 1 calc R U P A 2
C44A C 0.4297(9) -0.0868(8) 0.6408(6) 0.052(2) Uani 0.397(5) 1 d D . P A 2
H44A H 0.434294 -0.136474 0.672339 0.062 Uiso 0.397(5) 1 calc R U P A 2
C45A C 0.5458(10) 0.0207(8) 0.6624(8) 0.052(2) Uani 0.397(5) 1 d D . P A 2
H45A H 0.628486 0.038979 0.703781 0.062 Uiso 0.397(5) 1 calc R U P A 2
C46A C 0.5344(9) 0.0971(8) 0.6216(7) 0.045(3) Uani 0.397(5) 1 d D . P A 2
C47A C 0.6523(9) 0.2133(8) 0.6488(7) 0.039(2) Uani 0.397(5) 1 d D . P A 2
N11 N 0.1834(4) 0.6456(4) 0.6708(3) 0.1362(18) Uani 0.736(3) 1 d D U P B 1
O11 O 0.1726(4) 0.7131(3) 0.7188(3) 0.1366(15) Uani 0.736(3) 1 d D U P B 1
O12 O 0.2686(4) 0.6245(4) 0.6967(3) 0.200(2) Uani 0.736(3) 1 d D U P B 1
O13 O 0.1071(6) 0.5945(6) 0.5953(3) 0.242(3) Uani 0.736(3) 1 d D U P B 1
N21 N 0.1104(9) 0.4115(5) 0.5463(5) 0.216(5) Uani 0.264(3) 1 d D U P B 2
O21 O 0.1674(12) 0.4860(7) 0.6170(5) 0.218(4) Uani 0.264(3) 1 d D U P B 2
O22 O 0.1171(9) 0.3270(5) 0.5392(9) 0.213(5) Uani 0.264(3) 1 d D U P B 2
O23 O 0.0216(8) 0.4080(7) 0.4924(6) 0.214(4) Uani 0.264(3) 1 d D U P B 2
O1WA O 0.3269(7) 0.7611(5) 0.8939(3) 0.1396(19) Uani 0.754(9) 1 d D U P C 1
H1WA H 0.265(4) 0.736(6) 0.838(2) 0.209 Uiso 0.754(9) 1 d D U P C 1
H1WB H 0.386(4) 0.757(6) 0.875(4) 0.209 Uiso 0.754(9) 1 d D U P C 1
O1WB O 0.420(2) 0.8147(15) 0.8929(11) 0.139(5) Uani 0.246(9) 1 d D U P C 2
H1WC H 0.371(9) 0.772(9) 0.839(3) 0.209 Uiso 0.246(9) 1 d D U P C 2
H1WD H 0.473(5) 0.792(6) 0.907(7) 0.209 Uiso 0.246(9) 1 d D U P C 2
O2W O 0.9194(6) 0.6579(8) 0.4473(5) 0.206(3) Uani 0.736(3) 1 d D . P B 1
H2WA H 0.966(11) 0.707(4) 0.500(3) 0.309 Uiso 0.736(3) 1 d D U P B 1
H2WB H 0.890(13) 0.596(3) 0.458(5) 0.309 Uiso 0.736(3) 1 d D U P B 1
O3W O 1.0069(3) 0.8054(4) 0.6422(3) 0.1524(13) Uani 1 1 d D . . . .
H3WA H 0.952(5) 0.790(6) 0.5866(17) 0.229 Uiso 1 1 d D U . . .
H3WB H 0.954(4) 0.797(6) 0.669(3) 0.229 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0365(19) . ?
Cu1 N4 2.0256(17) . ?
Cu1 N5 2.0491(19) . ?
Cu1 N1 2.012(5) . ?
Cu1 N1A 2.099(8) . ?
O1 C13 1.209(3) . ?
O2 C23 1.213(3) . ?
N2 C10 1.263(3) . ?
N2 C11 1.472(3) . ?
N3 C12 1.476(3) . ?
N3 C13 1.386(3) . ?
N3 C23 1.413(3) . ?
N4 C25 1.371(3) . ?
N4 C33 1.341(3) . ?
N5 C34 1.269(3) . ?
N5 C35 1.465(3) . ?
N6 C36 1.473(3) . ?
N6 C37 1.370(8) . ?
N6 C47 1.384(8) . ?
N6 C37A 1.457(9) . ?
N6 C47A 1.428(11) . ?
C1 C2 1.393(3) . ?
C1 C6 1.419(3) . ?
C1 N1 1.487(6) . ?
C1 N1A 1.175(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(4) . ?
C6 C7 1.403(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(3) . ?
C9 C10 1.463(4) . ?
C9 N1 1.221(6) . ?
C9 N1A 1.517(9) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.473(4) . ?
C14 C15 1.370(3) . ?
C14 C24 1.415(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.352(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(4) . ?
C18 C19 1.409(4) . ?
C18 C24 1.413(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(4) . ?
C22 C23 1.459(4) . ?
C22 C24 1.405(3) . ?
C25 C26 1.410(3) . ?
C25 C30 1.421(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.408(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.356(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(3) . ?
C30 C31 1.408(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.404(3) . ?
C33 C34 1.463(3) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.513(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O3 C37 1.218(8) . ?
O4 C47 1.254(7) . ?
C37 C38 1.484(5) . ?
C38 C39 1.3900 . ?
C38 C48 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 C48 1.3900 . ?
C42 C43 1.423(7) . ?
C48 C46 1.407(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.352(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.416(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(8) . ?
C46 C47 1.484(7) . ?
O3A C37A 1.217(10) . ?
O4A C47A 1.244(11) . ?
C37A C38A 1.462(9) . ?
C38A C39A 1.3900 . ?
C38A C48A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9300 . ?
C41A C42A 1.3900 . ?
C42A C48A 1.3900 . ?
C42A C43A 1.402(9) . ?
C48A C46A 1.412(8) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.355(9) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.414(10) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.364(11) . ?
C46A C47A 1.477(10) . ?
N11 O11 1.141(3) . ?
N11 O12 1.160(3) . ?
N11 O13 1.164(3) . ?
N21 O21 1.159(3) . ?
N21 O22 1.160(3) . ?
N21 O23 1.158(3) . ?
O1WA H1WA 0.89(2) . ?
O1WA H1WB 0.84(2) . ?
O1WB H1WC 0.83(2) . ?
O1WB H1WD 0.82(2) . ?
O2W H2WA 0.83(2) . ?
O2W H2WB 0.84(2) . ?
O3W H3WA 0.885(19) . ?
O3W H3WB 0.827(19) . ?

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 N5 106.40(8) . . ?
N2 Cu1 N1A 87.0(3) . . ?
N4 Cu1 N2 140.16(7) . . ?
N4 Cu1 N5 81.33(7) . . ?
N4 Cu1 N1A 117.9(2) . . ?
N5 Cu1 N1A 130.8(3) . . ?
N1 Cu1 N2 77.68(19) . . ?
N1 Cu1 N4 127.28(17) . . ?
N1 Cu1 N5 130.5(2) . . ?
C10 N2 Cu1 111.26(17) . . ?
C10 N2 C11 117.7(2) . . ?
C11 N2 Cu1 128.30(16) . . ?
C13 N3 C12 117.7(2) . . ?
C13 N3 C23 124.4(2) . . ?
C23 N3 C12 117.7(2) . . ?
C25 N4 Cu1 129.71(13) . . ?
C33 N4 Cu1 111.90(14) . . ?
C33 N4 C25 118.12(17) . . ?
C34 N5 Cu1 111.90(16) . . ?
C34 N5 C35 118.1(2) . . ?
C35 N5 Cu1 128.60(16) . . ?
C37 N6 C36 113.0(3) . . ?
C37 N6 C47 128.8(4) . . ?
C47 N6 C36 117.5(3) . . ?
C37A N6 C36 123.1(4) . . ?
C47A N6 C36 119.1(4) . . ?
C47A N6 C37A 117.7(5) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 N1 121.7(3) . . ?
C6 C1 N1 118.8(3) . . ?
N1A C1 C2 114.3(4) . . ?
N1A C1 C6 126.2(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.1(3) . . ?
C7 C6 C1 118.0(2) . . ?
C7 C6 C5 123.9(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(2) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 N1A 118.5(4) . . ?
C10 C9 N1A 119.8(4) . . ?
N1 C9 C8 126.6(4) . . ?
N1 C9 C10 111.6(3) . . ?
N2 C10 C9 119.5(2) . . ?
N2 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 113.1(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N3 C12 C11 114.8(2) . . ?
N3 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
O1 C13 N3 119.7(2) . . ?
O1 C13 C14 123.1(2) . . ?
N3 C13 C14 117.2(2) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 C24 119.4(2) . . ?
C24 C14 C13 120.3(2) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C24 118.0(2) . . ?
C19 C18 C17 123.5(3) . . ?
C19 C18 C24 118.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 C24 119.4(2) . . ?
C24 C22 C23 120.5(2) . . ?
O2 C23 N3 119.5(3) . . ?
O2 C23 C22 123.2(3) . . ?
N3 C23 C22 117.3(2) . . ?
C18 C24 C14 119.9(2) . . ?
C22 C24 C14 120.3(2) . . ?
C22 C24 C18 119.8(2) . . ?
N4 C25 C26 119.42(18) . . ?
N4 C25 C30 121.52(18) . . ?
C26 C25 C30 119.1(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.7(2) . . ?
C29 C30 C31 123.4(2) . . ?
C31 C30 C25 117.9(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.17(19) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(2) . . ?
C33 C32 H32 120.5 . . ?
N4 C33 C32 123.3(2) . . ?
N4 C33 C34 115.47(18) . . ?
C32 C33 C34 121.27(19) . . ?
N5 C34 C33 118.6(2) . . ?
N5 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N5 C35 H35A 109.1 . . ?
N5 C35 H35B 109.1 . . ?
N5 C35 C36 112.7(2) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
N6 C36 C35 115.8(2) . . ?
N6 C36 H36A 108.3 . . ?
N6 C36 H36B 108.3 . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C1 N1 Cu1 123.8(3) . . ?
C9 N1 Cu1 118.8(4) . . ?
C9 N1 C1 117.4(4) . . ?
N6 C37 C38 114.5(5) . . ?
O3 C37 N6 123.1(5) . . ?
O3 C37 C38 122.4(6) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 C48 120.0 . . ?
C48 C38 C37 121.3(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.6(3) . . ?
C48 C42 C41 120.0 . . ?
C48 C42 C43 119.3(3) . . ?
C38 C48 C46 120.1(3) . . ?
C42 C48 C38 120.0 . . ?
C42 C48 C46 119.9(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.7 . . ?
C48 C46 C47 120.7(6) . . ?
C45 C46 C48 119.8(5) . . ?
C45 C46 C47 119.4(6) . . ?
N6 C47 C46 114.3(5) . . ?
O4 C47 N6 120.9(6) . . ?
O4 C47 C46 120.9(7) . . ?
C1 N1A Cu1 140.4(6) . . ?
C1 N1A C9 118.4(6) . . ?
C9 N1A Cu1 100.8(5) . . ?
N6 C37A C38A 119.3(7) . . ?
O3A C37A N6 113.9(8) . . ?
O3A C37A C38A 126.7(8) . . ?
C39A C38A C37A 117.9(5) . . ?
C39A C38A C48A 120.0 . . ?
C48A C38A C37A 122.0(5) . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C48A 120.0 . . ?
C41A C42A C43A 122.3(5) . . ?
C48A C42A C43A 117.6(5) . . ?
C38A C48A C46A 119.1(5) . . ?
C42A C48A C38A 120.0 . . ?
C42A C48A C46A 120.8(5) . . ?
C42A C43A H43A 119.3 . . ?
C44A C43A C42A 121.4(8) . . ?
C44A C43A H43A 119.3 . . ?
C43A C44A H44A 119.7 . . ?
C43A C44A C45A 120.7(9) . . ?
C45A C44A H44A 119.7 . . ?
C44A C45A H45A 120.6 . . ?
C46A C45A C44A 118.8(8) . . ?
C46A C45A H45A 120.6 . . ?
C48A C46A C47A 120.5(8) . . ?
C45A C46A C48A 120.1(7) . . ?
C45A C46A C47A 119.4(8) . . ?
N6 C47A C46A 119.6(7) . . ?
O4A C47A N6 113.0(9) . . ?
O4A C47A C46A 119.1(10) . . ?
O11 N11 O12 120.8(3) . . ?
O11 N11 O13 120.4(3) . . ?
O12 N11 O13 118.8(3) . . ?
O21 N21 O22 119.0(4) . . ?
O23 N21 O21 119.0(4) . . ?
O23 N21 O22 118.7(4) . . ?
H1WA O1WA H1WB 96(3) . . ?
H1WC O1WB H1WD 104(3) . . ?
H2WA O2W H2WB 102(3) . . ?
H3WA O3W H3WB 99(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O22 0.93 2.50 3.286(10) 142.9 . yes
C10 H10 O22 0.93 2.33 3.145(9) 146.7 . yes
C11 H11A O3 0.97 2.44 3.156(7) 130.2 2_666 yes
C11 H11A O3A 0.97 2.49 3.146(10) 124.5 2_666 yes
C11 H11B O1 0.97 2.49 3.033(3) 115.5 . yes
C12 H12B O12 0.97 2.53 3.289(5) 135.5 . yes
C35 H35B O3 0.97 2.42 2.970(6) 115.7 . yes
O1WA H1WA N11 0.89(2) 2.46(4) 3.260(6) 150(5) . yes
O1WA H1WA O11 0.89(2) 1.85(3) 2.714(7) 165(6) . yes
O1WA H1WA O12 0.89(2) 2.48(6) 3.060(7) 124(5) . yes
O1WA H1WB O2 0.84(2) 2.63(5) 3.314(6) 140(6) . yes
O1WB H1WD O2 0.82(2) 2.00(3) 2.810(15) 172(8) . yes
O2W H2WA O3W 0.83(2) 2.21(6) 2.993(9) 156(12) . yes
O2W H2WB O13 0.84(2) 2.55(9) 3.200(12) 135(12) 2_666 yes
O3W H3WA O22 0.885(19) 2.01(5) 2.719(13) 136(6) 2_666 yes
O3W H3WA O2W 0.885(19) 2.39(5) 2.993(9) 126(5) . yes
O3W H3WB O1 0.827(19) 2.09(2) 2.911(4) 172(5) . yes

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 N2 C10 C9 12.0(3) . . . . ?
Cu1 N2 C11 C12 -75.4(3) . . . . ?
Cu1 N4 C25 C26 -5.2(3) . . . . ?
Cu1 N4 C25 C30 174.75(14) . . . . ?
Cu1 N4 C33 C32 -177.10(16) . . . . ?
Cu1 N4 C33 C34 3.1(2) . . . . ?
Cu1 N5 C34 C33 10.4(3) . . . . ?
Cu1 N5 C35 C36 -86.5(3) . . . . ?
O1 C13 C14 C15 -2.4(4) . . . . ?
O1 C13 C14 C24 176.5(2) . . . . ?
N2 C11 C12 N3 59.9(3) . . . . ?
N3 C13 C14 C15 179.3(2) . . . . ?
N3 C13 C14 C24 -1.8(3) . . . . ?
N4 C25 C26 C27 178.4(2) . . . . ?
N4 C25 C30 C29 -178.87(19) . . . . ?
N4 C25 C30 C31 0.8(3) . . . . ?
N4 C33 C34 N5 -9.4(3) . . . . ?
N5 C35 C36 N6 59.0(3) . . . . ?
N6 C37 C38 C39 -178.9(4) . . . . ?
N6 C37 C38 C48 -2.2(8) . . . . ?
N6 C37A C38A C39A 179.0(7) . . . . ?
N6 C37A C38A C48A -5.3(13) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C7 C8 -3.1(4) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C2 C1 N1 Cu1 2.6(7) . . . . ?
C2 C1 N1 C9 -175.7(4) . . . . ?
C2 C1 N1A Cu1 9.9(14) . . . . ?
C2 C1 N1A C9 -179.0(6) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C5 C6 C7 C8 177.9(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C1 N1 Cu1 -176.8(3) . . . . ?
C6 C1 N1 C9 4.9(7) . . . . ?
C6 C1 N1A Cu1 -172.6(7) . . . . ?
C6 C1 N1A C9 -1.5(12) . . . . ?
C6 C7 C8 C9 3.1(4) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
C7 C8 C9 N1 1.5(6) . . . . ?
C7 C8 C9 N1A -2.2(6) . . . . ?
C8 C9 C10 N2 174.8(2) . . . . ?
C8 C9 N1 Cu1 176.3(3) . . . . ?
C8 C9 N1 C1 -5.4(8) . . . . ?
C8 C9 N1A Cu1 175.6(2) . . . . ?
C8 C9 N1A C1 1.3(11) . . . . ?
C10 N2 C11 C12 125.0(3) . . . . ?
C10 C9 N1 Cu1 -1.0(6) . . . . ?
C10 C9 N1 C1 177.3(4) . . . . ?
C10 C9 N1A Cu1 -5.1(7) . . . . ?
C10 C9 N1A C1 -179.3(6) . . . . ?
C11 N2 C10 C9 174.9(2) . . . . ?
C12 N3 C13 O1 -3.3(3) . . . . ?
C12 N3 C13 C14 175.1(2) . . . . ?
C12 N3 C23 O2 4.9(4) . . . . ?
C12 N3 C23 C22 -174.1(2) . . . . ?
C13 N3 C12 C11 70.9(3) . . . . ?
C13 N3 C23 O2 179.4(2) . . . . ?
C13 N3 C23 C22 0.4(3) . . . . ?
C13 C14 C15 C16 177.7(2) . . . . ?
C13 C14 C24 C18 -177.9(2) . . . . ?
C13 C14 C24 C22 1.9(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C14 C24 C18 1.0(3) . . . . ?
C15 C14 C24 C22 -179.2(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 178.9(2) . . . . ?
C16 C17 C18 C24 -0.9(4) . . . . ?
C17 C18 C19 C20 -179.8(2) . . . . ?
C17 C18 C24 C14 0.1(3) . . . . ?
C17 C18 C24 C22 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C18 C24 C14 -179.7(2) . . . . ?
C19 C18 C24 C22 0.5(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -179.4(2) . . . . ?
C20 C21 C22 C24 0.1(4) . . . . ?
C21 C22 C23 O2 0.2(4) . . . . ?
C21 C22 C23 N3 179.2(2) . . . . ?
C21 C22 C24 C14 179.6(2) . . . . ?
C21 C22 C24 C18 -0.5(3) . . . . ?
C23 N3 C12 C11 -114.3(3) . . . . ?
C23 N3 C13 O1 -177.7(2) . . . . ?
C23 N3 C13 C14 0.7(3) . . . . ?
C23 C22 C24 C14 -0.8(3) . . . . ?
C23 C22 C24 C18 179.1(2) . . . . ?
C24 C14 C15 C16 -1.2(3) . . . . ?
C24 C18 C19 C20 -0.1(4) . . . . ?
C24 C22 C23 O2 -179.3(2) . . . . ?
C24 C22 C23 N3 -0.3(3) . . . . ?
C25 N4 C33 C32 -2.5(3) . . . . ?
C25 N4 C33 C34 177.64(17) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C30 C31 C32 -1.8(3) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
C26 C25 C30 C31 -179.21(19) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C28 C29 C30 C31 -179.6(2) . . . . ?
C29 C30 C31 C32 177.9(2) . . . . ?
C30 C25 C26 C27 -1.5(3) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 N4 1.5(3) . . . . ?
C31 C32 C33 C34 -178.63(19) . . . . ?
C32 C33 C34 N5 170.7(2) . . . . ?
C33 N4 C25 C26 -178.67(19) . . . . ?
C33 N4 C25 C30 1.3(3) . . . . ?
C34 N5 C35 C36 108.2(2) . . . . ?
C35 N5 C34 C33 178.09(19) . . . . ?
C36 N6 C37 O3 -9.4(10) . . . . ?
C36 N6 C37 C38 170.5(4) . . . . ?
C36 N6 C47 O4 30.9(9) . . . . ?
C36 N6 C47 C46 -171.0(6) . . . . ?
C36 N6 C37A O3A -6.2(14) . . . . ?
C36 N6 C37A C38A 171.2(6) . . . . ?
C36 N6 C47A O4A -14.0(11) . . . . ?
C36 N6 C47A C46A -162.2(9) . . . . ?
O3 C37 C38 C39 1.0(10) . . . . ?
O3 C37 C38 C48 177.7(7) . . . . ?
N1 C1 C2 C3 -179.5(4) . . . . ?
N1 C1 C6 C5 178.3(4) . . . . ?
N1 C1 C6 C7 -0.8(4) . . . . ?
N1 C9 C10 N2 -7.8(5) . . . . ?
C37 N6 C36 C35 73.4(5) . . . . ?
C37 N6 C47 O4 -159.1(7) . . . . ?
C37 N6 C47 C46 -1.0(10) . . . . ?
C37 C38 C39 C40 176.7(5) . . . . ?
C37 C38 C48 C42 -176.6(5) . . . . ?
C37 C38 C48 C46 5.3(7) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C48 C46 C45 176.7(7) . . . . ?
C38 C48 C46 C47 -6.2(11) . . . . ?
C39 C38 C48 C42 0.0 . . . . ?
C39 C38 C48 C46 -178.1(6) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C48 0.0 . . . . ?
C40 C41 C42 C43 177.9(5) . . . . ?
C41 C42 C48 C38 0.0 . . . . ?
C41 C42 C48 C46 178.1(6) . . . . ?
C41 C42 C43 C44 -179.3(6) . . . . ?
C42 C48 C46 C45 -1.4(11) . . . . ?
C42 C48 C46 C47 175.7(6) . . . . ?
C42 C43 C44 C45 3.8(12) . . . . ?
C48 C38 C39 C40 0.0 . . . . ?
C48 C42 C43 C44 -1.4(9) . . . . ?
C48 C46 C47 N6 4.0(12) . . . . ?
C48 C46 C47 O4 162.1(8) . . . . ?
C43 C42 C48 C38 -177.9(5) . . . . ?
C43 C42 C48 C46 0.2(7) . . . . ?
C43 C44 C45 C46 -5.1(14) . . . . ?
C44 C45 C46 C48 3.8(14) . . . . ?
C44 C45 C46 C47 -173.3(8) . . . . ?
C45 C46 C47 N6 -178.9(8) . . . . ?
C45 C46 C47 O4 -20.8(14) . . . . ?
C47 N6 C36 C35 -115.1(4) . . . . ?
C47 N6 C37 O3 -179.8(7) . . . . ?
C47 N6 C37 C38 0.1(10) . . . . ?
O3A C37A C38A C39A -4.0(17) . . . . ?
O3A C37A C38A C48A 171.7(11) . . . . ?
N1A C1 C2 C3 177.7(6) . . . . ?
N1A C1 C6 C5 -178.5(7) . . . . ?
N1A C1 C6 C7 2.4(8) . . . . ?
N1A C9 C10 N2 -4.5(6) . . . . ?
C37A N6 C36 C35 81.5(7) . . . . ?
C37A N6 C47A O4A 162.8(9) . . . . ?
C37A N6 C47A C46A 14.6(14) . . . . ?
C37A C38A C39A C40A 175.8(8) . . . . ?
C37A C38A C48A C42A -175.6(8) . . . . ?
C37A C38A C48A C46A 6.3(11) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C38A C48A C46A C45A -176.0(11) . . . . ?
C38A C48A C46A C47A 3.2(15) . . . . ?
C39A C38A C48A C42A 0.0 . . . . ?
C39A C38A C48A C46A -178.1(9) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C48A 0.0 . . . . ?
C40A C41A C42A C43A -175.4(9) . . . . ?
C41A C42A C48A C38A 0.0 . . . . ?
C41A C42A C48A C46A 178.1(9) . . . . ?
C41A C42A C43A C44A -177.7(9) . . . . ?
C42A C48A C46A C45A 6.0(16) . . . . ?
C42A C48A C46A C47A -174.8(9) . . . . ?
C42A C43A C44A C45A -6.6(18) . . . . ?
C48A C38A C39A C40A 0.0 . . . . ?
C48A C42A C43A C44A 6.7(14) . . . . ?
C48A C46A C47A N6 -14.0(18) . . . . ?
C48A C46A C47A O4A -160.2(12) . . . . ?
C43A C42A C48A C38A 175.6(8) . . . . ?
C43A C42A C48A C46A -6.3(10) . . . . ?
C43A C44A C45A C46A 6.0(19) . . . . ?
C44A C45A C46A C48A -6(2) . . . . ?
C44A C45A C46A C47A 175.3(12) . . . . ?
C45A C46A C47A N6 165.2(12) . . . . ?
C45A C46A C47A O4A 19.0(19) . . . . ?
C47A N6 C36 C35 -101.9(6) . . . . ?
C47A N6 C37A O3A 177.2(10) . . . . ?
C47A N6 C37A C38A -5.4(13) . . . . ?

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

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2175382'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Cu N6 O4, Cl, 2(H2 O)'
_chemical_formula_sum            'C48 H38 Cl Cu N6 O6'
_chemical_formula_weight         893.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.095(3)
_cell_length_b                   13.465(3)
_cell_length_c                   15.685(3)
_cell_angle_alpha                100.689(7)
_cell_angle_beta                 105.662(7)
_cell_angle_gamma                115.044(8)
_cell_volume                     2092.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.089
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10983
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4675
_reflns_number_total             8640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.297 with sigma of 0.02
 O2W-H2WB = O2W-H2WA
 0.82 with sigma of 0.02
 H2WB-H2WA
 1.297 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34905(4) 0.53775(4) 0.20420(3) 0.04582(16) Uani 1 1 d . . . . .
O1 O 0.4766(3) 0.6754(3) 0.5141(2) 0.0798(10) Uani 1 1 d . . . . .
O2 O 0.2449(3) 0.7760(3) 0.30337(17) 0.0659(9) Uani 1 1 d . . . . .
O3 O 0.1819(3) 0.2157(3) 0.26014(18) 0.0641(8) Uani 1 1 d . . . . .
O4 O 0.4174(3) 0.2904(3) 0.0772(2) 0.0879(11) Uani 1 1 d . . . . .
N1 N 0.1939(2) 0.4558(2) 0.07778(17) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.1990(3) 0.4962(3) 0.25140(18) 0.0435(8) Uani 1 1 d . . . . .
N3 N 0.5131(3) 0.6934(3) 0.23408(18) 0.0376(7) Uani 1 1 d . . . . .
N4 N 0.4871(3) 0.5112(3) 0.28788(19) 0.0443(8) Uani 1 1 d . . . . .
N5 N 0.3000(3) 0.2559(3) 0.1693(2) 0.0494(8) Uani 1 1 d . . . . .
N6 N 0.3595(3) 0.7262(3) 0.41100(18) 0.0426(8) Uani 1 1 d . . . . .
C1 C 0.1938(3) 0.4476(3) -0.0108(2) 0.0366(8) Uani 1 1 d . . . . .
C2 C 0.3140(3) 0.4895(3) -0.0224(2) 0.0457(10) Uani 1 1 d . . . . .
H2 H 0.394999 0.523638 0.030854 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3154(4) 0.4815(3) -0.1103(3) 0.0526(11) Uani 1 1 d . . . . .
H3 H 0.397333 0.510208 -0.117899 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1959(4) 0.4309(4) -0.1896(3) 0.0546(11) Uani 1 1 d . . . . .
H4 H 0.198287 0.426191 -0.250169 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0784(4) 0.3891(3) -0.1810(2) 0.0508(10) Uani 1 1 d . . . . .
H5 H -0.001037 0.355532 -0.235427 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0722(3) 0.3946(3) -0.0918(2) 0.0375(8) Uani 1 1 d . . . . .
C7 C -0.0468(3) 0.3500(3) -0.0781(2) 0.0441(10) Uani 1 1 d . . . . .
H7 H -0.129084 0.312046 -0.130744 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0452(3) 0.3607(3) 0.0103(2) 0.0412(9) Uani 1 1 d . . . . .
H8 H -0.125712 0.331781 0.019876 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0773(3) 0.4150(3) 0.0873(2) 0.0335(8) Uani 1 1 d . . . . .
C10 C 0.0853(3) 0.4320(3) 0.1840(2) 0.0423(9) Uani 1 1 d . . . . .
H10 H 0.007669 0.396092 0.196393 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2076(4) 0.5090(4) 0.3488(2) 0.0579(12) Uani 1 1 d . . . . .
H11A H 0.278888 0.495495 0.382566 0.069 Uiso 1 1 calc R U . . .
H11B H 0.122988 0.448618 0.347021 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2352(4) 0.6278(4) 0.4028(2) 0.0541(11) Uani 1 1 d . . . . .
H12A H 0.160361 0.638545 0.371249 0.065 Uiso 1 1 calc R U . . .
H12B H 0.238752 0.630076 0.466966 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4781(4) 0.7450(4) 0.4747(2) 0.0500(10) Uani 1 1 d . . . . .
C14 C 0.6014(4) 0.8527(4) 0.4932(2) 0.0500(11) Uani 1 1 d . . . . .
C15 C 0.7206(4) 0.8738(4) 0.5546(3) 0.0627(13) Uani 1 1 d . . . . .
H15 H 0.723359 0.818130 0.583199 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8373(4) 0.9760(5) 0.5751(3) 0.0799(16) Uani 1 1 d . . . . .
H16 H 0.919616 0.988438 0.615698 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8339(4) 1.0579(5) 0.5373(3) 0.0757(16) Uani 1 1 d . . . . .
H17 H 0.913724 1.128905 0.554315 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7131(4) 1.0396(4) 0.4727(3) 0.0566(12) Uani 1 1 d . . . . .
C19 C 0.7046(5) 1.1193(4) 0.4296(3) 0.0662(13) Uani 1 1 d . . . . .
H19 H 0.782439 1.191130 0.444573 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5876(5) 1.0965(4) 0.3670(3) 0.0662(12) Uani 1 1 d . . . . .
H20 H 0.584614 1.152172 0.338529 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4700(4) 0.9908(4) 0.3435(3) 0.0557(11) Uani 1 1 d . . . . .
H21 H 0.388471 0.975649 0.299258 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4733(3) 0.9102(3) 0.3844(2) 0.0434(9) Uani 1 1 d . . . . .
C23 C 0.3514(3) 0.8016(3) 0.3624(2) 0.0417(9) Uani 1 1 d . . . . .
C24 C 0.5964(4) 0.9345(3) 0.4508(2) 0.0433(9) Uani 1 1 d . . . . .
C25 C 0.5280(3) 0.7830(3) 0.2007(2) 0.0372(8) Uani 1 1 d . . . . .
C26 C 0.4181(4) 0.7708(4) 0.1292(3) 0.0503(10) Uani 1 1 d . . . . .
H26 H 0.334572 0.701389 0.106147 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4306(4) 0.8574(4) 0.0931(3) 0.0592(11) Uani 1 1 d . . . . .
H27 H 0.356785 0.846380 0.043010 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5502(4) 0.9619(4) 0.1287(3) 0.0614(11) Uani 1 1 d . . . . .
H28 H 0.556408 1.022855 0.104442 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6583(4) 0.9776(4) 0.1979(3) 0.0556(11) Uani 1 1 d . . . . .
H29 H 0.739387 1.049445 0.221685 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6512(3) 0.8878(3) 0.2350(2) 0.0423(9) Uani 1 1 d . . . . .
C31 C 0.7599(4) 0.8969(4) 0.3055(3) 0.0502(10) Uani 1 1 d . . . . .
H31 H 0.843210 0.967066 0.332036 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7451(3) 0.8058(3) 0.3350(2) 0.0472(10) Uani 1 1 d . . . . .
H32 H 0.818645 0.810347 0.380823 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6211(3) 0.7049(3) 0.2979(2) 0.0406(9) Uani 1 1 d . . . . .
C34 C 0.6002(3) 0.6052(4) 0.3284(2) 0.0472(10) Uani 1 1 d . . . . .
H34 H 0.669708 0.609597 0.377907 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4665(4) 0.4157(3) 0.3250(3) 0.0562(11) Uani 1 1 d . . . . .
H35A H 0.398927 0.404429 0.352267 0.067 Uiso 1 1 calc R U . . .
H35B H 0.550325 0.438713 0.376820 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4223(4) 0.3004(4) 0.2529(3) 0.0609(12) Uani 1 1 d . . . . .
H36A H 0.494780 0.309333 0.231492 0.073 Uiso 1 1 calc R U . . .
H36B H 0.408506 0.241177 0.284164 0.073 Uiso 1 1 calc R U . . .
C37 C 0.1799(4) 0.2109(3) 0.1805(3) 0.0462(9) Uani 1 1 d . . . . .
C38 C 0.0570(4) 0.1575(3) 0.0970(2) 0.0443(9) Uani 1 1 d . . . . .
C39 C -0.0640(4) 0.1121(3) 0.1042(3) 0.0478(10) Uani 1 1 d . . . . .
H39 H -0.067758 0.117627 0.164468 0.057 Uiso 1 1 calc R U . . .
C40 C -0.1821(4) 0.0577(3) 0.0237(3) 0.0539(11) Uani 1 1 d . . . . .
H40 H -0.264975 0.025919 0.029938 0.065 Uiso 1 1 calc R U . . .
C41 C -0.1786(4) 0.0501(3) -0.0632(3) 0.0513(10) Uani 1 1 d . . . . .
H41 H -0.259464 0.012704 -0.117079 0.062 Uiso 1 1 calc R U . . .
C42 C -0.0566(4) 0.0970(3) -0.0747(3) 0.0454(9) Uani 1 1 d . . . . .
C43 C -0.0474(4) 0.0932(4) -0.1626(3) 0.0569(11) Uani 1 1 d . . . . .
H43 H -0.126183 0.058189 -0.217762 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0712(5) 0.1382(4) -0.1701(3) 0.0647(12) Uani 1 1 d . . . . .
H44 H 0.074999 0.134516 -0.230228 0.078 Uiso 1 1 calc R U . . .
C45 C 0.1883(4) 0.1903(4) -0.0900(3) 0.0582(11) Uani 1 1 d . . . . .
H45 H 0.271274 0.221467 -0.096013 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1845(4) 0.1967(3) -0.0027(3) 0.0451(9) Uani 1 1 d . . . . .
C47 C 0.3101(4) 0.2519(4) 0.0811(3) 0.0557(11) Uani 1 1 d . . . . .
C48 C 0.0629(4) 0.1516(3) 0.0069(2) 0.0410(9) Uani 1 1 d . . . . .
Cl1 Cl 0.91927(13) 0.63726(14) 0.46013(9) 0.0986(5) Uani 1 1 d . . . . .
O1W O -0.0048(4) 0.1751(4) 0.3486(3) 0.1112(14) Uani 1 1 d D . . . .
H1WA H 0.040(5) 0.214(4) 0.324(3) 0.167 Uiso 1 1 d D U . . .
H1WB H 0.031(5) 0.216(4) 0.4050(14) 0.167 Uiso 1 1 d D U . . .
O2W O 0.8654(6) 0.3847(5) 0.3683(4) 0.171(2) Uani 1 1 d D . . . .
H2WA H 0.817(4) 0.411(4) 0.366(5) 0.257 Uiso 1 1 d D U . . .
H2WB H 0.838(6) 0.339(5) 0.313(2) 0.257 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.024(2) . ?
Cu1 N2 2.043(3) . ?
Cu1 N3 2.040(3) . ?
Cu1 N4 2.033(3) . ?
O1 C13 1.211(5) . ?
O2 C23 1.223(4) . ?
O3 C37 1.231(4) . ?
O4 C47 1.202(4) . ?
N1 C1 1.372(4) . ?
N1 C9 1.341(4) . ?
N2 C10 1.275(4) . ?
N2 C11 1.476(4) . ?
N3 C25 1.365(4) . ?
N3 C33 1.341(4) . ?
N4 C34 1.282(4) . ?
N4 C35 1.463(5) . ?
N5 C36 1.475(5) . ?
N5 C37 1.394(5) . ?
N5 C47 1.414(5) . ?
N6 C12 1.476(5) . ?
N6 C13 1.395(4) . ?
N6 C23 1.397(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.434(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.345(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(5) . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(4) . ?
C9 C10 1.462(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.480(5) . ?
C14 C15 1.375(5) . ?
C14 C24 1.401(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(6) . ?
C18 C19 1.395(6) . ?
C18 C24 1.407(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 C23 1.465(5) . ?
C22 C24 1.426(5) . ?
C25 C26 1.412(5) . ?
C25 C30 1.417(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.359(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.417(6) . ?
C30 C31 1.412(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 C34 1.452(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.461(5) . ?
C38 C39 1.373(5) . ?
C38 C48 1.423(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.362(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.417(5) . ?
C42 C43 1.406(5) . ?
C42 C48 1.422(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.349(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(5) . ?
C46 C47 1.480(5) . ?
C46 C48 1.397(5) . ?
O1W H1WA 0.813(19) . ?
O1W H1WB 0.827(18) . ?
O2W H2WA 0.801(19) . ?
O2W H2WB 0.842(19) . ?

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 N2 81.48(11) . . ?
N1 Cu1 N3 122.30(11) . . ?
N1 Cu1 N4 139.95(12) . . ?
N3 Cu1 N2 131.32(11) . . ?
N4 Cu1 N2 107.40(12) . . ?
N4 Cu1 N3 81.64(12) . . ?
C1 N1 Cu1 129.3(2) . . ?
C9 N1 Cu1 111.9(2) . . ?
C9 N1 C1 118.5(3) . . ?
C10 N2 Cu1 111.9(2) . . ?
C10 N2 C11 118.3(3) . . ?
C11 N2 Cu1 128.3(2) . . ?
C25 N3 Cu1 130.9(2) . . ?
C33 N3 Cu1 111.3(2) . . ?
C33 N3 C25 117.8(3) . . ?
C34 N4 Cu1 111.1(3) . . ?
C34 N4 C35 117.9(3) . . ?
C35 N4 Cu1 128.6(2) . . ?
C37 N5 C36 117.9(3) . . ?
C37 N5 C47 123.6(3) . . ?
C47 N5 C36 118.2(3) . . ?
C13 N6 C12 117.4(3) . . ?
C13 N6 C23 123.7(3) . . ?
C23 N6 C12 118.5(3) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 C6 121.1(3) . . ?
C2 C1 C6 119.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.5(3) . . ?
C7 C6 C1 118.0(3) . . ?
C7 C6 C5 123.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 123.0(3) . . ?
N1 C9 C10 115.5(3) . . ?
C8 C9 C10 121.5(3) . . ?
N2 C10 C9 118.4(3) . . ?
N2 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N6 C12 C11 114.5(3) . . ?
N6 C12 H12A 108.6 . . ?
N6 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O1 C13 N6 119.7(4) . . ?
O1 C13 C14 122.7(4) . . ?
N6 C13 C14 117.6(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 C24 120.1(4) . . ?
C24 C14 C13 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 123.7(4) . . ?
C19 C18 C24 118.6(4) . . ?
C24 C18 C17 117.8(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 C24 119.3(4) . . ?
C24 C22 C23 120.2(4) . . ?
O2 C23 N6 120.1(4) . . ?
O2 C23 C22 121.9(4) . . ?
N6 C23 C22 117.9(3) . . ?
C14 C24 C18 120.0(4) . . ?
C14 C24 C22 119.9(4) . . ?
C18 C24 C22 120.1(4) . . ?
N3 C25 C26 119.3(3) . . ?
N3 C25 C30 121.9(3) . . ?
C26 C25 C30 118.8(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.6(3) . . ?
C31 C30 C25 117.6(4) . . ?
C31 C30 C29 123.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
N3 C33 C32 123.2(4) . . ?
N3 C33 C34 115.3(3) . . ?
C32 C33 C34 121.4(3) . . ?
N4 C34 C33 119.5(3) . . ?
N4 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
N4 C35 C36 114.6(3) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N5 C36 C35 115.2(3) . . ?
N5 C36 H36A 108.5 . . ?
N5 C36 H36B 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O3 C37 N5 118.4(3) . . ?
O3 C37 C38 123.0(3) . . ?
N5 C37 C38 118.6(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 C48 119.6(3) . . ?
C48 C38 C37 119.5(3) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C48 118.3(3) . . ?
C43 C42 C41 123.4(4) . . ?
C43 C42 C48 118.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 C48 120.1(4) . . ?
C48 C46 C47 120.4(3) . . ?
O4 C47 N5 119.6(4) . . ?
O4 C47 C46 123.4(4) . . ?
N5 C47 C46 117.0(3) . . ?
C42 C48 C38 119.6(3) . . ?
C46 C48 C38 120.9(3) . . ?
C46 C48 C42 119.4(3) . . ?
H1WA O1W H1WB 105(3) . . ?
H2WA O2W H2WB 106(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11A O1 0.99 2.53 3.074(5) 114.1 . yes
C34 H34 Cl1 0.95 2.77 3.648(4) 153.7 . yes
C35 H35A O3 0.99 2.53 3.062(5) 113.8 . yes
C35 H35B O1 0.99 2.50 3.045(5) 114.4 2_666 yes
O1W H1WA O3 0.813(19) 2.21(5) 2.873(4) 139(6) . yes
O1W H1WB Cl1 0.827(18) 2.35(3) 3.124(4) 157(6) 2_666 yes
O2W H2WA Cl1 0.801(19) 2.68(4) 3.141(6) 119(4) . yes

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 7.2(5) . . . . ?
Cu1 N1 C1 C6 -174.1(3) . . . . ?
Cu1 N1 C9 C8 176.2(3) . . . . ?
Cu1 N1 C9 C10 -3.0(4) . . . . ?
Cu1 N2 C10 C9 -10.0(4) . . . . ?
Cu1 N2 C11 C12 87.6(4) . . . . ?
Cu1 N3 C25 C26 -4.3(5) . . . . ?
Cu1 N3 C25 C30 176.5(2) . . . . ?
Cu1 N3 C33 C32 -176.1(3) . . . . ?
Cu1 N3 C33 C34 2.3(4) . . . . ?
Cu1 N4 C34 C33 -11.3(4) . . . . ?
Cu1 N4 C35 C36 74.0(4) . . . . ?
O1 C13 C14 C15 2.7(6) . . . . ?
O1 C13 C14 C24 -175.4(4) . . . . ?
O3 C37 C38 C39 1.7(6) . . . . ?
O3 C37 C38 C48 -177.7(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
N1 C1 C6 C7 -0.8(5) . . . . ?
N1 C9 C10 N2 9.1(5) . . . . ?
N2 C11 C12 N6 -58.9(4) . . . . ?
N3 C25 C26 C27 -178.5(3) . . . . ?
N3 C25 C30 C29 -179.0(3) . . . . ?
N3 C25 C30 C31 0.1(5) . . . . ?
N3 C33 C34 N4 6.3(5) . . . . ?
N4 C35 C36 N5 -56.5(5) . . . . ?
N5 C37 C38 C39 -179.8(4) . . . . ?
N5 C37 C38 C48 0.8(5) . . . . ?
N6 C13 C14 C15 -179.2(3) . . . . ?
N6 C13 C14 C24 2.7(5) . . . . ?
C1 N1 C9 C8 2.2(5) . . . . ?
C1 N1 C9 C10 -177.0(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C7 C8 2.0(5) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 N1 -1.0(6) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C8 C9 C10 N2 -170.1(4) . . . . ?
C9 N1 C1 C2 -180.0(3) . . . . ?
C9 N1 C1 C6 -1.3(5) . . . . ?
C10 N2 C11 C12 -107.5(4) . . . . ?
C11 N2 C10 C9 -177.3(3) . . . . ?
C12 N6 C13 O1 6.6(5) . . . . ?
C12 N6 C13 C14 -171.6(3) . . . . ?
C12 N6 C23 O2 -11.2(5) . . . . ?
C12 N6 C23 C22 168.9(3) . . . . ?
C13 N6 C12 C11 -75.2(4) . . . . ?
C13 N6 C23 O2 175.6(3) . . . . ?
C13 N6 C23 C22 -4.3(5) . . . . ?
C13 C14 C15 C16 -178.2(4) . . . . ?
C13 C14 C24 C18 176.6(3) . . . . ?
C13 C14 C24 C22 -4.3(5) . . . . ?
C14 C15 C16 C17 2.4(7) . . . . ?
C15 C14 C24 C18 -1.5(5) . . . . ?
C15 C14 C24 C22 177.6(3) . . . . ?
C15 C16 C17 C18 -3.0(7) . . . . ?
C16 C17 C18 C19 -178.0(4) . . . . ?
C16 C17 C18 C24 1.4(6) . . . . ?
C17 C18 C19 C20 178.4(4) . . . . ?
C17 C18 C24 C14 0.9(5) . . . . ?
C17 C18 C24 C22 -178.2(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C18 C24 C14 -179.7(3) . . . . ?
C19 C18 C24 C22 1.2(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C22 C24 0.1(5) . . . . ?
C21 C22 C23 O2 4.3(5) . . . . ?
C21 C22 C23 N6 -175.8(3) . . . . ?
C21 C22 C24 C14 -179.9(3) . . . . ?
C21 C22 C24 C18 -0.8(5) . . . . ?
C23 N6 C12 C11 111.1(4) . . . . ?
C23 N6 C13 O1 179.9(3) . . . . ?
C23 N6 C13 C14 1.7(5) . . . . ?
C23 C22 C24 C14 1.7(5) . . . . ?
C23 C22 C24 C18 -179.2(3) . . . . ?
C24 C14 C15 C16 -0.1(6) . . . . ?
C24 C18 C19 C20 -0.9(6) . . . . ?
C24 C22 C23 O2 -177.3(3) . . . . ?
C24 C22 C23 N6 2.5(5) . . . . ?
C25 N3 C33 C32 3.6(5) . . . . ?
C25 N3 C33 C34 -177.9(3) . . . . ?
C25 C26 C27 C28 -2.9(6) . . . . ?
C25 C30 C31 C32 2.6(5) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
C26 C25 C30 C31 -179.1(3) . . . . ?
C26 C27 C28 C29 2.5(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C25 -2.2(5) . . . . ?
C28 C29 C30 C31 178.7(3) . . . . ?
C29 C30 C31 C32 -178.3(3) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
C30 C31 C32 C33 -2.3(5) . . . . ?
C31 C32 C33 N3 -0.9(5) . . . . ?
C31 C32 C33 C34 -179.3(3) . . . . ?
C32 C33 C34 N4 -175.2(3) . . . . ?
C33 N3 C25 C26 176.1(3) . . . . ?
C33 N3 C25 C30 -3.1(5) . . . . ?
C34 N4 C35 C36 -124.9(4) . . . . ?
C35 N4 C34 C33 -175.6(3) . . . . ?
C36 N5 C37 O3 3.6(5) . . . . ?
C36 N5 C37 C38 -174.9(3) . . . . ?
C36 N5 C47 O4 -4.1(6) . . . . ?
C36 N5 C47 C46 174.4(3) . . . . ?
C37 N5 C36 C35 -73.2(5) . . . . ?
C37 N5 C47 O4 -178.3(4) . . . . ?
C37 N5 C47 C46 0.2(6) . . . . ?
C37 C38 C39 C40 -178.0(4) . . . . ?
C37 C38 C48 C42 178.4(3) . . . . ?
C37 C38 C48 C46 -0.4(5) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C38 C48 C42 -1.0(5) . . . . ?
C39 C38 C48 C46 -179.8(4) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 -179.0(4) . . . . ?
C40 C41 C42 C48 0.6(6) . . . . ?
C41 C42 C43 C44 -179.4(4) . . . . ?
C41 C42 C48 C38 0.1(5) . . . . ?
C41 C42 C48 C46 178.9(3) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C42 C48 C38 179.6(3) . . . . ?
C43 C42 C48 C46 -1.6(5) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 C47 179.8(4) . . . . ?
C44 C45 C46 C48 -0.3(6) . . . . ?
C45 C46 C47 O4 -1.5(7) . . . . ?
C45 C46 C47 N5 -179.9(4) . . . . ?
C45 C46 C48 C38 -180.0(4) . . . . ?
C45 C46 C48 C42 1.2(6) . . . . ?
C47 N5 C36 C35 112.3(4) . . . . ?
C47 N5 C37 O3 177.9(4) . . . . ?
C47 N5 C37 C38 -0.7(6) . . . . ?
C47 C46 C48 C38 -0.1(6) . . . . ?
C47 C46 C48 C42 -178.9(3) . . . . ?
C48 C38 C39 C40 1.4(6) . . . . ?
C48 C42 C43 C44 1.0(6) . . . . ?
C48 C46 C47 O4 178.6(4) . . . . ?
C48 C46 C47 N5 0.2(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 20 electrons were 
found in a volume of 100Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.301 0.748 0.852 40.6 10.0 '1 Water'
2 0.297 0.366 0.462 8.8 0.5 ?
3 0.699 0.252 0.148 40.6 10.2 '1 Water'
4 0.703 0.634 0.538 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ligand
_database_code_depnum_ccdc_archive 'CCDC 2175384'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 N6 O6'
_chemical_formula_weight         846.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.252(4)
_cell_length_b                   9.455(5)
_cell_length_c                   14.767(7)
_cell_angle_alpha                98.408(7)
_cell_angle_beta                 95.901(7)
_cell_angle_gamma                93.171(4)
_cell_volume                     993.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4461
_cell_measurement_theta_min      3.015
_cell_measurement_theta_max      27.505

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5867
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4461
_reflns_number_gt                3834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+0.1135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76999(15) 0.55305(11) 0.44339(7) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.67395(16) 0.90579(12) 0.67405(7) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.75154(16) 0.47186(12) 0.96363(8) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.76648(17) 0.47182(13) 0.72487(8) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.71230(16) 0.72970(12) 0.55623(8) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.68437(19) 0.39495(14) 1.02664(9) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.7274(2) 0.44990(15) 1.12145(10) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.800948 0.537702 1.139737 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6631(2) 0.37668(16) 1.18713(10) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.693266 0.414072 1.250555 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5525(2) 0.24636(15) 1.16122(10) 0.0194(3) Uani 1 1 d . . . . .
H4 H 0.508936 0.196731 1.207235 0.023 Uiso 1 1 calc R U . . .
C5 C 0.50768(19) 0.19118(15) 1.06977(10) 0.0170(3) Uani 1 1 d . . . . .
H5 H 0.433052 0.103641 1.052841 0.020 Uiso 1 1 calc R U . . .
C6 C 0.57227(18) 0.26423(14) 1.00039(9) 0.0153(3) Uani 1 1 d . . . . .
C7 C 0.53122(19) 0.21215(15) 0.90476(10) 0.0176(3) Uani 1 1 d . . . . .
H7 H 0.456124 0.125537 0.884402 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6009(2) 0.28800(15) 0.84242(9) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.576601 0.254389 0.778209 0.021 Uiso 1 1 calc R U . . .
C9 C 0.71094(19) 0.41854(15) 0.87551(9) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.78358(19) 0.50918(15) 0.81141(9) 0.0166(3) Uani 1 1 d . . . . .
H10 H 0.845933 0.599612 0.836438 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8335(2) 0.57846(15) 0.67071(10) 0.0187(3) Uani 1 1 d . . . . .
H11A H 0.923002 0.536994 0.629786 0.022 Uiso 1 1 calc R U . . .
H11B H 0.896263 0.663146 0.711991 0.022 Uiso 1 1 calc R U . . .
C12 C 0.6632(2) 0.62154(15) 0.61364(10) 0.0176(3) Uani 1 1 d . . . . .
H12A H 0.601374 0.535386 0.573476 0.021 Uiso 1 1 calc R U . . .
H12B H 0.573915 0.660290 0.655599 0.021 Uiso 1 1 calc R U . . .
C13 C 0.75944(19) 0.68116(15) 0.46860(9) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.70560(19) 0.87425(15) 0.59476(9) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.73607(19) 0.98203(15) 0.53325(9) 0.0158(3) Uani 1 1 d . . . . .
C16 C 0.7247(2) 1.12520(15) 0.56536(10) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.699322 1.154597 0.626881 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7506(2) 1.22816(16) 0.50679(11) 0.0226(3) Uani 1 1 d . . . . .
H17 H 0.741129 1.326684 0.529028 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7892(2) 1.18782(16) 0.41847(11) 0.0219(3) Uani 1 1 d . . . . .
H18 H 0.805807 1.258701 0.380012 0.026 Uiso 1 1 calc R U . . .
C19 C 0.80494(19) 1.04148(15) 0.38332(10) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.8497(2) 0.99476(16) 0.29342(10) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.866874 1.062801 0.253089 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8687(2) 0.85275(17) 0.26362(10) 0.0225(3) Uani 1 1 d . . . . .
H21 H 0.901598 0.823509 0.203415 0.027 Uiso 1 1 calc R U . . .
C22 C 0.8399(2) 0.74958(16) 0.32174(10) 0.0196(3) Uani 1 1 d . . . . .
H22 H 0.852983 0.651247 0.300466 0.024 Uiso 1 1 calc R U . . .
C23 C 0.79285(19) 0.79095(14) 0.40906(9) 0.0153(3) Uani 1 1 d . . . . .
C24 C 0.77682(18) 0.93746(14) 0.44248(9) 0.0145(3) Uani 1 1 d . . . . .
O3 O 0.13036(14) 0.02567(10) 0.93772(7) 0.0183(2) Uani 1 1 d . . . . .
C25 C 0.0375(2) 0.14019(15) 0.98423(10) 0.0185(3) Uani 1 1 d . . . . .
H25A H -0.076467 0.156338 0.945216 0.022 Uiso 1 1 calc R U . . .
H25B H 0.119752 0.229533 0.994885 0.022 Uiso 1 1 calc R U . . .
C26 C 0.01326(19) -0.10424(15) 0.92464(10) 0.0179(3) Uani 1 1 d . . . . .
H26A H 0.078472 -0.183670 0.893666 0.021 Uiso 1 1 calc R U . . .
H26B H -0.101393 -0.093493 0.884408 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.2229(18) . ?
O2 C14 1.2138(18) . ?
N1 C9 1.3217(18) . ?
N1 C1 1.3725(18) . ?
N2 C10 1.2663(19) . ?
N2 C11 1.4676(18) . ?
N3 C13 1.3917(18) . ?
N3 C14 1.4069(18) . ?
N3 C12 1.4718(17) . ?
C1 C2 1.417(2) . ?
C1 C6 1.4222(19) . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(2) . ?
C7 C8 1.366(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4825(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C23 1.4806(19) . ?
C14 C15 1.4831(19) . ?
C15 C16 1.377(2) . ?
C15 C24 1.411(2) . ?
C16 C17 1.411(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(2) . ?
C19 C24 1.4275(19) . ?
C20 C21 1.370(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(2) . ?
O3 C26 1.4313(17) . ?
O3 C25 1.4338(18) . ?
C25 C26 1.511(2) 2_557 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 117.33(12) . . ?
C10 N2 C11 116.28(12) . . ?
C13 N3 C14 125.49(11) . . ?
C13 N3 C12 117.72(12) . . ?
C14 N3 C12 116.78(11) . . ?
N1 C1 C2 118.18(13) . . ?
N1 C1 C6 122.66(13) . . ?
C2 C1 C6 119.16(13) . . ?
C3 C2 C1 120.28(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.66(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.26(13) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.38(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 122.93(13) . . ?
C5 C6 C1 119.26(13) . . ?
C7 C6 C1 117.80(13) . . ?
C8 C7 C6 119.26(13) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 118.77(13) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 124.16(12) . . ?
N1 C9 C10 114.37(12) . . ?
C8 C9 C10 121.43(12) . . ?
N2 C10 C9 123.13(13) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C12 106.97(11) . . ?
N2 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N3 C12 C11 112.26(11) . . ?
N3 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 N3 120.25(12) . . ?
O1 C13 C23 122.87(13) . . ?
N3 C13 C23 116.87(12) . . ?
O2 C14 N3 120.38(13) . . ?
O2 C14 C15 123.14(13) . . ?
N3 C14 C15 116.48(12) . . ?
C16 C15 C24 120.48(13) . . ?
C16 C15 C14 119.61(13) . . ?
C24 C15 C14 119.91(13) . . ?
C15 C16 C17 119.93(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.76(14) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.96(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 123.10(13) . . ?
C20 C19 C24 118.76(13) . . ?
C18 C19 C24 118.12(14) . . ?
C21 C20 C19 120.92(13) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.44(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.19(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.56(13) . . ?
C22 C23 C13 119.56(13) . . ?
C24 C23 C13 119.87(13) . . ?
C15 C24 C23 121.16(12) . . ?
C15 C24 C19 119.73(13) . . ?
C23 C24 C19 119.10(13) . . ?
C26 O3 C25 109.50(11) . . ?
O3 C25 C26 110.36(12) . 2_557 ?
O3 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 2_557 . ?
O3 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 2_557 . ?
H25A C25 H25B 108.1 . . ?
O3 C26 C25 110.90(11) . 2_557 ?
O3 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 2_557 . ?
O3 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 2_557 . ?
H26A C26 H26B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 179.61(12) . . . . ?
C9 N1 C1 C6 -1.2(2) . . . . ?
N1 C1 C2 C3 179.95(12) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 179.71(13) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
N1 C1 C6 C5 -179.81(12) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
N1 C1 C6 C7 0.7(2) . . . . ?
C2 C1 C6 C7 179.84(12) . . . . ?
C5 C6 C7 C8 -179.11(12) . . . . ?
C1 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C1 N1 C9 C8 0.7(2) . . . . ?
C1 N1 C9 C10 178.39(11) . . . . ?
C7 C8 C9 N1 0.3(2) . . . . ?
C7 C8 C9 C10 -177.21(12) . . . . ?
C11 N2 C10 C9 175.47(11) . . . . ?
N1 C9 C10 N2 176.25(13) . . . . ?
C8 C9 C10 N2 -6.0(2) . . . . ?
C10 N2 C11 C12 -113.92(14) . . . . ?
C13 N3 C12 C11 88.46(15) . . . . ?
C14 N3 C12 C11 -92.15(15) . . . . ?
N2 C11 C12 N3 179.63(11) . . . . ?
C14 N3 C13 O1 176.36(12) . . . . ?
C12 N3 C13 O1 -4.3(2) . . . . ?
C14 N3 C13 C23 -4.3(2) . . . . ?
C12 N3 C13 C23 174.98(11) . . . . ?
C13 N3 C14 O2 -175.43(13) . . . . ?
C12 N3 C14 O2 5.2(2) . . . . ?
C13 N3 C14 C15 5.5(2) . . . . ?
C12 N3 C14 C15 -173.88(11) . . . . ?
O2 C14 C15 C16 -1.5(2) . . . . ?
N3 C14 C15 C16 177.62(12) . . . . ?
O2 C14 C15 C24 178.42(13) . . . . ?
N3 C14 C15 C24 -2.5(2) . . . . ?
C24 C15 C16 C17 1.1(2) . . . . ?
C14 C15 C16 C17 -179.02(12) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 C20 -178.18(14) . . . . ?
C17 C18 C19 C24 0.8(2) . . . . ?
C18 C19 C20 C21 178.02(13) . . . . ?
C24 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 C22 1.4(2) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C21 C22 C23 C13 178.82(12) . . . . ?
O1 C13 C23 C22 -0.7(2) . . . . ?
N3 C13 C23 C22 180.00(12) . . . . ?
O1 C13 C23 C24 179.50(12) . . . . ?
N3 C13 C23 C24 0.22(19) . . . . ?
C16 C15 C24 C23 178.67(12) . . . . ?
C14 C15 C24 C23 -1.2(2) . . . . ?
C16 C15 C24 C19 -0.5(2) . . . . ?
C14 C15 C24 C19 179.62(11) . . . . ?
C22 C23 C24 C15 -177.40(13) . . . . ?
C13 C23 C24 C15 2.4(2) . . . . ?
C22 C23 C24 C19 1.8(2) . . . . ?
C13 C23 C24 C19 -178.44(12) . . . . ?
C20 C19 C24 C15 178.58(12) . . . . ?
C18 C19 C24 C15 -0.5(2) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
C18 C19 C24 C23 -179.64(12) . . . . ?
C26 O3 C25 C26 57.66(15) . . . 2_557 ?
C25 O3 C26 C25 -57.98(15) . . . 2_557 ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2175380'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H41 Cl Cu N7 O9'
_chemical_formula_weight         994.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.118(5)
_cell_length_b                   23.545(5)
_cell_length_c                   14.614(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.641(11)
_cell_angle_gamma                90
_cell_volume                     4415(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      3.015
_cell_measurement_theta_max      27.661

_exptl_crystal_description       rectangle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22116
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             9688
_reflns_number_gt                6549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+3.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9688
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57912(4) 0.41899(2) 0.28587(3) 0.02123(14) Uani 1 1 d . . . . .
O1 O 0.8880(3) 0.35424(12) 0.4919(2) 0.0392(8) Uani 1 1 d . . . . .
O2 O 0.8220(3) 0.50531(13) 0.2800(2) 0.0335(7) Uani 1 1 d . . . . .
O3 O 0.3324(2) 0.34707(12) 0.2734(2) 0.0314(7) Uani 1 1 d . . . . .
O4 O 0.5607(3) 0.24060(13) 0.1991(2) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.4780(3) 0.43517(12) 0.1398(2) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.6652(3) 0.38653(13) 0.2170(2) 0.0220(7) Uani 1 1 d . . . . .
N3 N 0.8601(3) 0.42984(14) 0.3876(2) 0.0251(7) Uani 1 1 d . . . . .
N4 N 0.6048(3) 0.47676(13) 0.3972(2) 0.0210(7) Uani 1 1 d . . . . .
N5 N 0.5951(3) 0.36387(13) 0.4000(2) 0.0235(7) Uani 1 1 d . . . . .
N6 N 0.4430(3) 0.29106(13) 0.2358(2) 0.0231(7) Uani 1 1 d . . . . .
C1 C 0.3867(3) 0.46399(14) 0.1030(3) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.3452(3) 0.48382(16) 0.1704(3) 0.0232(8) Uani 1 1 d . . . . .
H2A H 0.382027 0.476928 0.240569 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2532(3) 0.51265(17) 0.1357(3) 0.0278(9) Uani 1 1 d . . . . .
H3A H 0.227162 0.526047 0.182049 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1953(4) 0.52305(17) 0.0305(3) 0.0290(9) Uani 1 1 d . . . . .
H4A H 0.130720 0.542716 0.007180 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2335(3) 0.50448(16) -0.0363(3) 0.0270(9) Uani 1 1 d . . . . .
H5A H 0.195124 0.511509 -0.106226 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3300(3) 0.47478(15) -0.0024(3) 0.0199(8) Uani 1 1 d . . . . .
C7 C 0.3725(3) 0.45482(15) -0.0685(3) 0.0224(8) Uani 1 1 d . . . . .
H7A H 0.336770 0.460917 -0.138980 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4653(3) 0.42676(15) -0.0301(3) 0.0230(8) Uani 1 1 d . . . . .
H8A H 0.494709 0.413160 -0.073714 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5178(3) 0.41789(15) 0.0752(3) 0.0201(7) Uani 1 1 d . . . . .
C10 C 0.6168(3) 0.38781(15) 0.1203(3) 0.0223(8) Uani 1 1 d . . . . .
H10A H 0.645012 0.369523 0.079326 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7610(3) 0.35323(17) 0.2621(3) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.766721 0.328367 0.209998 0.032 Uiso 1 1 calc R U . . .
H11B H 0.757353 0.328603 0.315435 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8582(3) 0.39076(18) 0.3075(3) 0.0273(9) Uani 1 1 d . . . . .
H12A H 0.920366 0.365931 0.335515 0.033 Uiso 1 1 calc R U . . .
H12B H 0.863498 0.413523 0.252828 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8448(3) 0.48793(17) 0.3651(3) 0.0261(9) Uani 1 1 d . . . . .
C14 C 0.8586(3) 0.52669(17) 0.4496(3) 0.0248(8) Uani 1 1 d . . . . .
C15 C 0.8481(3) 0.58451(17) 0.4336(3) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.832806 0.599357 0.368539 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8600(4) 0.62179(18) 0.5132(3) 0.0329(10) Uani 1 1 d . . . . .
H16A H 0.851861 0.661530 0.501177 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8830(3) 0.60112(19) 0.6074(3) 0.0337(10) Uani 1 1 d . . . . .
H17A H 0.890365 0.626773 0.660175 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8960(3) 0.54218(18) 0.6280(3) 0.0280(9) Uani 1 1 d . . . . .
C19 C 0.9208(4) 0.5187(2) 0.7241(3) 0.0351(10) Uani 1 1 d . . . . .
H19A H 0.930869 0.543107 0.779145 0.042 Uiso 1 1 calc R U . . .
C20 C 0.9307(4) 0.4613(2) 0.7393(3) 0.0356(10) Uani 1 1 d . . . . .
H20A H 0.947297 0.446342 0.804644 0.043 Uiso 1 1 calc R U . . .
C21 C 0.9165(4) 0.42391(19) 0.6591(3) 0.0322(10) Uani 1 1 d . . . . .
H21A H 0.923143 0.384083 0.670435 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8931(3) 0.44510(17) 0.5650(3) 0.0253(8) Uani 1 1 d . . . . .
C23 C 0.8806(3) 0.40580(17) 0.4812(3) 0.0276(9) Uani 1 1 d . . . . .
C24 C 0.8829(3) 0.50437(17) 0.5473(3) 0.0240(8) Uani 1 1 d . . . . .
C25 C 0.5971(3) 0.53512(15) 0.3913(3) 0.0205(8) Uani 1 1 d . . . . .
C26 C 0.5748(3) 0.56224(17) 0.2986(3) 0.0247(8) Uani 1 1 d . . . . .
H26A H 0.565327 0.540224 0.240925 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5668(4) 0.62034(17) 0.2913(3) 0.0284(9) Uani 1 1 d . . . . .
H27A H 0.552353 0.638256 0.228595 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5800(4) 0.65395(17) 0.3766(3) 0.0297(9) Uani 1 1 d . . . . .
H28A H 0.572701 0.694051 0.370336 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6033(3) 0.62858(16) 0.4678(3) 0.0276(9) Uani 1 1 d . . . . .
H29A H 0.614011 0.651381 0.524903 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6116(3) 0.56828(15) 0.4780(3) 0.0216(8) Uani 1 1 d . . . . .
C31 C 0.6359(3) 0.54012(17) 0.5709(3) 0.0246(8) Uani 1 1 d . . . . .
H31A H 0.647896 0.561221 0.630112 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6417(3) 0.48268(17) 0.5738(3) 0.0239(8) Uani 1 1 d . . . . .
H32A H 0.657399 0.463117 0.635310 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6243(3) 0.45201(15) 0.4853(3) 0.0222(8) Uani 1 1 d . . . . .
C34 C 0.6260(3) 0.38969(15) 0.4845(3) 0.0211(8) Uani 1 1 d . . . . .
H34A H 0.649727 0.368875 0.545720 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6021(3) 0.30152(15) 0.4002(3) 0.0264(9) Uani 1 1 d . . . . .
H35A H 0.631530 0.287800 0.470659 0.032 Uiso 1 1 calc R U . . .
H35B H 0.650407 0.290158 0.370093 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4961(3) 0.27318(16) 0.3416(3) 0.0254(9) Uani 1 1 d . . . . .
H36A H 0.506206 0.231509 0.343764 0.031 Uiso 1 1 calc R U . . .
H36B H 0.450348 0.281765 0.375961 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3559(3) 0.32625(16) 0.2083(3) 0.0250(8) Uani 1 1 d . . . . .
C38 C 0.2923(3) 0.33511(16) 0.0999(3) 0.0241(8) Uani 1 1 d . . . . .
C39 C 0.1976(4) 0.36266(17) 0.0678(3) 0.0303(9) Uani 1 1 d . . . . .
H39A H 0.174459 0.376441 0.116087 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1350(4) 0.37063(18) -0.0351(3) 0.0327(10) Uani 1 1 d . . . . .
H40A H 0.069264 0.388897 -0.056131 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1692(4) 0.35182(18) -0.1057(3) 0.0333(10) Uani 1 1 d . . . . .
H41A H 0.127532 0.358416 -0.175153 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2649(3) 0.32301(16) -0.0763(3) 0.0260(9) Uani 1 1 d . . . . .
C43 C 0.3038(4) 0.30149(17) -0.1451(3) 0.0324(10) Uani 1 1 d . . . . .
H43A H 0.263801 0.306720 -0.215279 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3957(4) 0.27391(17) -0.1136(3) 0.0295(9) Uani 1 1 d . . . . .
H44A H 0.419965 0.260924 -0.161642 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4567(4) 0.26406(16) -0.0095(3) 0.0267(9) Uani 1 1 d . . . . .
H45A H 0.520987 0.244200 0.012309 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4212(3) 0.28378(15) 0.0597(3) 0.0246(8) Uani 1 1 d . . . . .
C47 C 0.4819(3) 0.26992(16) 0.1677(3) 0.0263(9) Uani 1 1 d . . . . .
C48 C 0.3278(3) 0.31377(15) 0.0287(3) 0.0223(8) Uani 1 1 d . . . . .
Cl1 Cl 1.08080(8) 0.67330(4) 0.90465(7) 0.0277(2) Uani 1 1 d . . . . .
O5 O 1.1856(3) 0.65256(14) 0.9386(2) 0.0392(8) Uani 1 1 d . . . . .
O6 O 1.0527(3) 0.70256(15) 0.8098(2) 0.0457(9) Uani 1 1 d . . . . .
O7 O 1.0118(3) 0.62594(15) 0.8911(3) 0.0509(9) Uani 1 1 d . . . . .
O8 O 1.0728(3) 0.71178(14) 0.9775(2) 0.0446(9) Uani 1 1 d . . . . .
O9 O 0.7361(4) 0.37289(16) 0.7312(3) 0.0638(13) Uani 1 1 d . . . . .
N7 N 0.6892(4) 0.29168(16) 0.7842(3) 0.0408(10) Uani 1 1 d . . . . .
C49 C 0.6666(4) 0.26426(19) 0.6887(4) 0.0415(12) Uani 1 1 d . . . . .
H49A H 0.719374 0.275168 0.664717 0.062 Uiso 1 1 calc R U . . .
H49B H 0.597638 0.276100 0.639416 0.062 Uiso 1 1 calc R U . . .
H49C H 0.667654 0.222956 0.697300 0.062 Uiso 1 1 calc R U . . .
C50 C 0.6747(5) 0.2601(2) 0.8627(4) 0.0552(16) Uani 1 1 d . . . . .
H50A H 0.685286 0.285525 0.919330 0.083 Uiso 1 1 calc R U . . .
H50B H 0.725084 0.228937 0.885773 0.083 Uiso 1 1 calc R U . . .
H50C H 0.603774 0.244697 0.836076 0.083 Uiso 1 1 calc R U . . .
C51 C 0.7237(5) 0.3454(2) 0.7965(4) 0.0552(17) Uani 1 1 d . . . . .
H51A H 0.739496 0.363118 0.859599 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.023(3) . ?
Cu1 N4 2.034(3) . ?
Cu1 N1 2.050(3) . ?
Cu1 N5 2.050(3) . ?
O1 C23 1.223(5) . ?
O2 C13 1.218(5) . ?
O3 C37 1.232(5) . ?
O4 C47 1.225(5) . ?
N1 C9 1.347(5) . ?
N1 C1 1.353(5) . ?
N2 C10 1.288(5) . ?
N2 C11 1.461(5) . ?
N3 C23 1.395(5) . ?
N3 C13 1.402(5) . ?
N3 C12 1.480(5) . ?
N4 C33 1.333(5) . ?
N4 C25 1.378(5) . ?
N5 C34 1.279(5) . ?
N5 C35 1.471(4) . ?
N6 C37 1.396(5) . ?
N6 C47 1.413(5) . ?
N6 C36 1.472(5) . ?
C1 C2 1.419(5) . ?
C1 C6 1.431(5) . ?
C2 C3 1.362(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.429(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.424(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.413(5) . ?
C7 C8 1.361(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.418(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.456(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.532(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.481(6) . ?
C14 C15 1.379(5) . ?
C14 C24 1.422(6) . ?
C15 C16 1.410(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.415(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.412(6) . ?
C18 C24 1.427(5) . ?
C19 C20 1.367(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.412(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H21A 0.9500 . ?
C22 C24 1.416(6) . ?
C22 C23 1.486(5) . ?
C25 C26 1.410(5) . ?
C25 C30 1.427(5) . ?
C26 C27 1.373(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.422(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.427(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.418(5) . ?
C31 C32 1.354(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.411(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.468(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.533(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.474(5) . ?
C38 C39 1.381(6) . ?
C38 C48 1.421(6) . ?
C39 C40 1.403(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.410(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.425(6) . ?
C42 C48 1.433(5) . ?
C43 C44 1.349(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45A 0.9500 . ?
C46 C48 1.395(6) . ?
C46 C47 1.485(5) . ?
Cl1 O5 1.436(3) . ?
Cl1 O8 1.437(3) . ?
Cl1 O7 1.439(4) . ?
Cl1 O6 1.448(3) . ?
O9 C51 1.226(6) . ?
N7 C51 1.339(6) . ?
N7 C49 1.447(6) . ?
N7 C50 1.452(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 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
N2 Cu1 N4 135.00(14) . . ?
N2 Cu1 N1 81.61(13) . . ?
N4 Cu1 N1 121.55(12) . . ?
N2 Cu1 N5 106.28(13) . . ?
N4 Cu1 N5 81.39(13) . . ?
N1 Cu1 N5 139.25(13) . . ?
C9 N1 C1 118.6(3) . . ?
C9 N1 Cu1 111.1(3) . . ?
C1 N1 Cu1 129.9(2) . . ?
C10 N2 C11 118.4(3) . . ?
C10 N2 Cu1 112.5(3) . . ?
C11 N2 Cu1 127.8(2) . . ?
C23 N3 C13 125.0(3) . . ?
C23 N3 C12 116.8(3) . . ?
C13 N3 C12 118.1(3) . . ?
C33 N4 C25 118.4(3) . . ?
C33 N4 Cu1 112.1(2) . . ?
C25 N4 Cu1 129.3(2) . . ?
C34 N5 C35 118.4(3) . . ?
C34 N5 Cu1 111.2(2) . . ?
C35 N5 Cu1 128.2(2) . . ?
C37 N6 C47 124.2(3) . . ?
C37 N6 C36 118.3(3) . . ?
C47 N6 C36 117.5(3) . . ?
N1 C1 C2 119.3(3) . . ?
N1 C1 C6 122.0(3) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 C1 118.0(4) . . ?
C5 C6 C1 119.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N1 C9 C8 122.2(4) . . ?
N1 C9 C10 115.6(3) . . ?
C8 C9 C10 122.1(3) . . ?
N2 C10 C9 118.6(3) . . ?
N2 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
N2 C11 C12 112.3(3) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C11 114.8(4) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O2 C13 N3 121.0(4) . . ?
O2 C13 C14 122.1(4) . . ?
N3 C13 C14 116.9(3) . . ?
C15 C14 C24 119.9(4) . . ?
C15 C14 C13 120.0(4) . . ?
C24 C14 C13 120.1(3) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 123.5(4) . . ?
C19 C18 C24 118.1(4) . . ?
C17 C18 C24 118.4(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C24 120.5(4) . . ?
C21 C22 C23 119.9(4) . . ?
C24 C22 C23 119.6(3) . . ?
O1 C23 N3 120.0(4) . . ?
O1 C23 C22 122.5(4) . . ?
N3 C23 C22 117.4(3) . . ?
C22 C24 C14 120.8(3) . . ?
C22 C24 C18 119.7(4) . . ?
C14 C24 C18 119.6(4) . . ?
N4 C25 C26 119.4(3) . . ?
N4 C25 C30 120.8(3) . . ?
C26 C25 C30 119.8(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C31 C30 C25 118.8(3) . . ?
C31 C30 C29 122.8(3) . . ?
C25 C30 C29 118.4(3) . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
N4 C33 C32 123.3(3) . . ?
N4 C33 C34 115.3(3) . . ?
C32 C33 C34 121.5(3) . . ?
N5 C34 C33 118.9(3) . . ?
N5 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
N5 C35 C36 112.6(3) . . ?
N5 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
N5 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
N6 C36 C35 114.4(3) . . ?
N6 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
N6 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
O3 C37 N6 120.2(4) . . ?
O3 C37 C38 122.3(4) . . ?
N6 C37 C38 117.5(3) . . ?
C39 C38 C48 120.2(4) . . ?
C39 C38 C37 120.1(4) . . ?
C48 C38 C37 119.6(4) . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 121.0(4) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C41 C42 C43 123.9(4) . . ?
C41 C42 C48 119.1(4) . . ?
C43 C42 C48 116.9(4) . . ?
C44 C43 C42 122.0(4) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
C45 C46 C48 121.0(4) . . ?
C45 C46 C47 118.6(4) . . ?
C48 C46 C47 120.3(4) . . ?
O4 C47 N6 119.6(3) . . ?
O4 C47 C46 123.7(4) . . ?
N6 C47 C46 116.7(4) . . ?
C46 C48 C38 121.0(3) . . ?
C46 C48 C42 120.2(4) . . ?
C38 C48 C42 118.7(4) . . ?
O5 Cl1 O8 110.2(2) . . ?
O5 Cl1 O7 109.0(2) . . ?
O8 Cl1 O7 109.5(2) . . ?
O5 Cl1 O6 108.9(2) . . ?
O8 Cl1 O6 109.5(2) . . ?
O7 Cl1 O6 109.7(2) . . ?
C51 N7 C49 118.2(4) . . ?
C51 N7 C50 122.6(4) . . ?
C49 N7 C50 119.2(4) . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 H50A 109.5 . . ?
N7 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N7 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 N7 123.8(5) . . ?
O9 C51 H51A 118.1 . . ?
N7 C51 H51A 118.1 . . ?

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
C9 N1 C1 C2 -178.3(3) . . . . ?
Cu1 N1 C1 C2 -5.4(5) . . . . ?
C9 N1 C1 C6 2.2(5) . . . . ?
Cu1 N1 C1 C6 175.1(3) . . . . ?
N1 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
N1 C1 C6 C7 -0.6(5) . . . . ?
C2 C1 C6 C7 179.9(3) . . . . ?
N1 C1 C6 C5 178.9(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C1 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C1 N1 C9 C8 -2.7(5) . . . . ?
Cu1 N1 C9 C8 -176.9(3) . . . . ?
C1 N1 C9 C10 179.2(3) . . . . ?
Cu1 N1 C9 C10 5.1(4) . . . . ?
C7 C8 C9 N1 1.6(6) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C11 N2 C10 C9 176.1(3) . . . . ?
Cu1 N2 C10 C9 8.0(4) . . . . ?
N1 C9 C10 N2 -9.1(5) . . . . ?
C8 C9 C10 N2 172.8(4) . . . . ?
C10 N2 C11 C12 108.0(4) . . . . ?
Cu1 N2 C11 C12 -86.0(4) . . . . ?
C23 N3 C12 C11 74.5(5) . . . . ?
C13 N3 C12 C11 -107.5(4) . . . . ?
N2 C11 C12 N3 59.4(5) . . . . ?
C23 N3 C13 O2 -176.2(4) . . . . ?
C12 N3 C13 O2 5.9(6) . . . . ?
C23 N3 C13 C14 4.4(6) . . . . ?
C12 N3 C13 C14 -173.5(4) . . . . ?
O2 C13 C14 C15 -1.6(7) . . . . ?
N3 C13 C14 C15 177.8(4) . . . . ?
O2 C13 C14 C24 178.6(4) . . . . ?
N3 C13 C14 C24 -2.0(6) . . . . ?
C24 C14 C15 C16 -0.8(7) . . . . ?
C13 C14 C15 C16 179.3(4) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 179.3(4) . . . . ?
C16 C17 C18 C24 -1.0(7) . . . . ?
C17 C18 C19 C20 178.8(5) . . . . ?
C24 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C24 -0.1(7) . . . . ?
C20 C21 C22 C23 178.6(4) . . . . ?
C13 N3 C23 O1 176.6(4) . . . . ?
C12 N3 C23 O1 -5.5(6) . . . . ?
C13 N3 C23 C22 -3.8(6) . . . . ?
C12 N3 C23 C22 174.1(4) . . . . ?
C21 C22 C23 O1 1.7(7) . . . . ?
C24 C22 C23 O1 -179.6(4) . . . . ?
C21 C22 C23 N3 -177.9(4) . . . . ?
C24 C22 C23 N3 0.7(6) . . . . ?
C21 C22 C24 C14 -180.0(4) . . . . ?
C23 C22 C24 C14 1.3(6) . . . . ?
C21 C22 C24 C18 -0.7(6) . . . . ?
C23 C22 C24 C18 -179.4(4) . . . . ?
C15 C14 C24 C22 179.4(4) . . . . ?
C13 C14 C24 C22 -0.7(6) . . . . ?
C15 C14 C24 C18 0.1(6) . . . . ?
C13 C14 C24 C18 -180.0(4) . . . . ?
C19 C18 C24 C22 1.1(6) . . . . ?
C17 C18 C24 C22 -178.6(4) . . . . ?
C19 C18 C24 C14 -179.6(4) . . . . ?
C17 C18 C24 C14 0.8(6) . . . . ?
C33 N4 C25 C26 -179.0(4) . . . . ?
Cu1 N4 C25 C26 -4.5(6) . . . . ?
C33 N4 C25 C30 1.2(6) . . . . ?
Cu1 N4 C25 C30 175.7(3) . . . . ?
N4 C25 C26 C27 180.0(4) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
N4 C25 C30 C31 1.0(6) . . . . ?
C26 C25 C30 C31 -178.8(4) . . . . ?
N4 C25 C30 C29 179.7(4) . . . . ?
C26 C25 C30 C29 -0.2(6) . . . . ?
C28 C29 C30 C31 179.8(4) . . . . ?
C28 C29 C30 C25 1.2(6) . . . . ?
C25 C30 C31 C32 -1.8(6) . . . . ?
C29 C30 C31 C32 179.6(4) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C25 N4 C33 C32 -2.7(6) . . . . ?
Cu1 N4 C33 C32 -178.1(3) . . . . ?
C25 N4 C33 C34 177.0(4) . . . . ?
Cu1 N4 C33 C34 1.6(4) . . . . ?
C31 C32 C33 N4 2.0(6) . . . . ?
C31 C32 C33 C34 -177.7(4) . . . . ?
C35 N5 C34 C33 177.0(4) . . . . ?
Cu1 N5 C34 C33 12.2(5) . . . . ?
N4 C33 C34 N5 -9.7(6) . . . . ?
C32 C33 C34 N5 170.0(4) . . . . ?
C34 N5 C35 C36 121.5(4) . . . . ?
Cu1 N5 C35 C36 -76.7(4) . . . . ?
C37 N6 C36 C35 -107.7(4) . . . . ?
C47 N6 C36 C35 74.2(4) . . . . ?
N5 C35 C36 N6 57.6(5) . . . . ?
C47 N6 C37 O3 -173.4(4) . . . . ?
C36 N6 C37 O3 8.6(5) . . . . ?
C47 N6 C37 C38 9.1(6) . . . . ?
C36 N6 C37 C38 -168.9(3) . . . . ?
O3 C37 C38 C39 -6.7(6) . . . . ?
N6 C37 C38 C39 170.8(4) . . . . ?
O3 C37 C38 C48 175.1(4) . . . . ?
N6 C37 C38 C48 -7.5(5) . . . . ?
C48 C38 C39 C40 -0.6(6) . . . . ?
C37 C38 C39 C40 -178.8(4) . . . . ?
C38 C39 C40 C41 -1.4(6) . . . . ?
C39 C40 C41 C42 2.0(6) . . . . ?
C40 C41 C42 C43 178.7(4) . . . . ?
C40 C41 C42 C48 -0.6(6) . . . . ?
C41 C42 C43 C44 -179.7(4) . . . . ?
C48 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C48 -1.0(6) . . . . ?
C44 C45 C46 C47 176.0(4) . . . . ?
C37 N6 C47 O4 177.9(4) . . . . ?
C36 N6 C47 O4 -4.1(5) . . . . ?
C37 N6 C47 C46 -3.8(5) . . . . ?
C36 N6 C47 C46 174.2(3) . . . . ?
C45 C46 C47 O4 -2.0(6) . . . . ?
C48 C46 C47 O4 175.0(4) . . . . ?
C45 C46 C47 N6 179.8(3) . . . . ?
C48 C46 C47 N6 -3.2(5) . . . . ?
C45 C46 C48 C38 -178.6(4) . . . . ?
C47 C46 C48 C38 4.5(6) . . . . ?
C45 C46 C48 C42 2.1(6) . . . . ?
C47 C46 C48 C42 -174.8(3) . . . . ?
C39 C38 C48 C46 -177.3(4) . . . . ?
C37 C38 C48 C46 0.9(6) . . . . ?
C39 C38 C48 C42 1.9(6) . . . . ?
C37 C38 C48 C42 -179.8(3) . . . . ?
C41 C42 C48 C46 177.9(4) . . . . ?
C43 C42 C48 C46 -1.4(5) . . . . ?
C41 C42 C48 C38 -1.3(5) . . . . ?
C43 C42 C48 C38 179.3(3) . . . . ?
C49 N7 C51 O9 0.9(10) . . . . ?
C50 N7 C51 O9 -179.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A O5 0.95 2.57 3.381(5) 144.1 3_766 yes
C11 H11A O5 0.99 2.57 3.321(5) 132.9 3_766 yes
C11 H11B O1 0.99 2.54 3.078(5) 114.0 . yes
C32 H32A O9 0.95 2.53 3.345(6) 143.7 . yes
C34 H34A O9 0.95 2.47 3.301(5) 146.4 . yes
C35 H35B O4 0.99 2.56 3.099(5) 113.9 . yes
C50 H50A O5 0.98 2.57 3.431(6) 146.7 3_767 yes
C50 H50C O6 0.98 2.55 3.428(6) 149.7 2_646 yes

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.108

