# 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 2024

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

data_Complex1_21mb_orde1_mbrack1_cul10_0m
_database_code_depnum_ccdc_archive 'CCDC 2340637'
loop_
_audit_author_name
_audit_author_address
'Matthew Bracken'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H78 Cu6 N30 O16, 1.5[CH3OH]'
_chemical_formula_sum            'C129.50 H84 Cu6 N30 O17.50'
_chemical_formula_weight         2721.50
_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                   12.8621(7)
_cell_length_b                   14.6778(8)
_cell_length_c                   17.1404(9)
_cell_angle_alpha                76.085(2)
_cell_angle_beta                 70.053(2)
_cell_angle_gamma                81.249(2)
_cell_volume                     2943.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.8938.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1385
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0150
-1.00 -1.00 0.00 0.0090
0.00 -1.00 0.00 0.0150
0.00 1.00 0.00 0.0210
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0450

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            343382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9405
_reflns_number_total             11552
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+4.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 Cu2-H8
 2.782412 with sigma of 0.02
 C64-H8
 1.885316 with sigma of 0.02
 Cu1-H7A \\sim Cu1-H7B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
  C32(H32), C34(H34), C37(H37), C38(H38), C39(H39), C41(H41), C45(H45),
 C46(H46), C47(H47), C51(H51), C52(H52), C53(H53), C55(H55), C58(H58), C59(H59),
  C60(H60), C62(H62)
3.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26621(3) 0.49257(2) 0.83128(2) 0.02233(9) Uani 1 1 d D . . . .
Cu2 Cu 0.61264(3) 0.22312(2) 0.74486(2) 0.02193(9) Uani 1 1 d D . . . .
Cu3 Cu 0.67198(3) 0.19377(2) 0.41719(2) 0.02207(9) Uani 1 1 d . . . . .
O1 O 0.21817(15) 0.71503(14) 0.64559(12) 0.0251(4) Uani 1 1 d . . . . .
O2 O -0.00667(17) 0.36502(15) 0.99828(13) 0.0325(5) Uani 1 1 d . . . . .
O3 O 0.41580(15) 0.45216(14) 0.82722(12) 0.0250(4) Uani 1 1 d . . . . .
O4 O 0.92644(19) 0.19021(18) 0.76180(18) 0.0481(7) Uani 1 1 d . . . . .
O5 O 0.55552(15) 0.17207(14) 0.67560(12) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.47960(18) 0.09422(17) 0.31425(13) 0.0361(5) Uani 1 1 d . . . . .
O7 O 0.24887(18) 0.59033(16) 0.92893(15) 0.0346(5) Uani 1 1 d G . . . .
H7A H 0.185903 0.622777 0.946031 0.052 Uiso 1 1 d DG U . . .
H7B H 0.298724 0.629934 0.916758 0.052 Uiso 1 1 d DG U . . .
O8 O 0.5328(2) 0.12054(18) 0.86925(14) 0.0414(6) Uani 1 1 d D . . . .
H8 H 0.559(3) 0.124(2) 0.9092(12) 0.062 Uiso 1 1 d D U . . .
N1 N 0.30697(19) 0.59532(18) 0.72365(14) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.12271(19) 0.53415(17) 0.82153(14) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.17791(19) 0.40044(17) 0.93013(15) 0.0246(5) Uani 1 1 d . . . . .
N4 N 0.7377(3) 0.6937(2) 0.7155(2) 0.0506(8) Uani 1 1 d . . . . .
N5 N 0.5244(3) 0.3483(2) 1.0881(2) 0.0431(7) Uani 1 1 d . . . . .
N6 N 0.47345(19) 0.31581(17) 0.77088(15) 0.0246(5) Uani 1 1 d . . . . .
N7 N 0.66191(19) 0.30710(17) 0.79178(15) 0.0240(5) Uani 1 1 d . . . . .
N8 N 0.76832(19) 0.16190(17) 0.73594(15) 0.0249(5) Uani 1 1 d . . . . .
N9 N 0.1267(4) 0.4705(5) 0.6054(3) 0.1128(19) Uani 1 1 d . . . . .
N10 N 1.1722(2) -0.07486(19) 0.57808(18) 0.0340(6) Uani 1 1 d . . . . .
N11 N 0.66188(18) 0.21707(16) 0.53329(14) 0.0216(5) Uani 1 1 d . . . . .
N12 N 0.53613(18) 0.13924(16) 0.48624(14) 0.0213(5) Uani 1 1 d . . . . .
N13 N 0.63180(19) 0.15235(17) 0.32674(15) 0.0244(5) Uani 1 1 d . . . . .
N14 N 1.1235(3) 0.2371(3) 0.5144(3) 0.0653(10) Uani 1 1 d . . . . .
N15 N 0.6435(3) 0.1548(3) -0.02181(19) 0.0568(9) Uani 1 1 d . . . . .
C1 C 0.2209(2) 0.6436(2) 0.70454(17) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.1117(2) 0.6091(2) 0.76243(17) 0.0238(6) Uani 1 1 d . . . . .
C3 C 0.0080(2) 0.6473(2) 0.75958(19) 0.0285(6) Uani 1 1 d . . . . .
H3 H -0.000630 0.699713 0.716704 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0837(2) 0.6064(2) 0.8216(2) 0.0332(7) Uani 1 1 d . . . . .
H4 H -0.156318 0.631851 0.822163 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0695(2) 0.5286(2) 0.88260(18) 0.0279(6) Uani 1 1 d . . . . .
H5 H -0.131905 0.500469 0.925117 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0370(2) 0.4928(2) 0.88044(17) 0.0224(6) Uani 1 1 d . . . . .
C7 C 0.0675(2) 0.4107(2) 0.94292(17) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.4161(2) 0.6152(2) 0.66979(17) 0.0237(6) Uani 1 1 d . . . . .
C9 C 0.4504(2) 0.6091(2) 0.58489(18) 0.0275(6) Uani 1 1 d . . . . .
H9 H 0.399922 0.592481 0.562014 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5579(3) 0.6269(2) 0.53330(19) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.580159 0.623137 0.475254 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6328(2) 0.6502(2) 0.5656(2) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.706164 0.662952 0.530200 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5988(2) 0.6545(2) 0.6512(2) 0.0283(6) Uani 1 1 d . . . . .
C13 C 0.4915(2) 0.6367(2) 0.70360(18) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.469707 0.639230 0.761916 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6766(3) 0.6770(2) 0.6866(2) 0.0349(7) Uani 1 1 d . . . . .
C15 C 0.2225(2) 0.3334(2) 0.98701(18) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.1857(3) 0.2438(2) 1.0244(2) 0.0341(7) Uani 1 1 d . . . . .
H16 H 0.127224 0.224520 1.011534 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2335(3) 0.1825(2) 1.0803(2) 0.0438(8) Uani 1 1 d . . . . .
H17 H 0.205947 0.122293 1.106379 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3209(3) 0.2077(2) 1.0985(2) 0.0407(8) Uani 1 1 d . . . . .
H18 H 0.353529 0.165495 1.136723 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3597(3) 0.2957(2) 1.0598(2) 0.0314(7) Uani 1 1 d . . . . .
C20 C 0.3107(2) 0.3587(2) 1.00534(18) 0.0266(6) Uani 1 1 d . . . . .
H20 H 0.337338 0.419396 0.980443 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4515(3) 0.3244(2) 1.0764(2) 0.0332(7) Uani 1 1 d . . . . .
C22 C 0.4841(2) 0.38432(19) 0.80362(17) 0.0216(6) Uani 1 1 d . . . . .
C23 C 0.5933(2) 0.3793(2) 0.81707(18) 0.0256(6) Uani 1 1 d . . . . .
C24 C 0.6236(3) 0.4397(3) 0.8540(3) 0.0448(9) Uani 1 1 d . . . . .
H24 H 0.574779 0.491243 0.872663 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7282(3) 0.4226(3) 0.8630(3) 0.0658(14) Uani 1 1 d . . . . .
H25 H 0.751006 0.462058 0.889751 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8000(3) 0.3491(3) 0.8339(3) 0.0512(10) Uani 1 1 d . . . . .
H26 H 0.872501 0.338713 0.838773 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7637(2) 0.2911(2) 0.7976(2) 0.0299(7) Uani 1 1 d . . . . .
C28 C 0.8287(2) 0.2074(2) 0.7624(2) 0.0308(7) Uani 1 1 d . . . . .
C29 C 0.3690(2) 0.3048(2) 0.76333(18) 0.0263(6) Uani 1 1 d . . . . .
C30 C 0.3122(3) 0.2282(2) 0.8140(2) 0.0360(7) Uani 1 1 d . . . . .
H30 H 0.342406 0.185148 0.853304 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2107(3) 0.2132(3) 0.8083(3) 0.0452(9) Uani 1 1 d . . . . .
H31 H 0.172430 0.160166 0.843774 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1659(3) 0.2743(3) 0.7519(2) 0.0464(9) Uani 1 1 d . . . . .
H32 H 0.097290 0.263786 0.747483 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2223(3) 0.3515(3) 0.7017(2) 0.0396(8) Uani 1 1 d . . . . .
C34 C 0.3251(3) 0.3673(2) 0.7063(2) 0.0326(7) Uani 1 1 d . . . . .
H34 H 0.363678 0.420154 0.670774 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1706(4) 0.4173(4) 0.6484(3) 0.0669(13) Uani 1 1 d . . . . .
C36 C 0.8135(2) 0.0792(2) 0.70421(18) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.7397(2) 0.0175(2) 0.70532(19) 0.0285(6) Uani 1 1 d . . . . .
H37 H 0.662198 0.032346 0.728257 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7760(2) -0.0642(2) 0.6741(2) 0.0316(7) Uani 1 1 d . . . . .
H38 H 0.723514 -0.104555 0.676227 0.038 Uiso 1 1 calc R U . . .
C39 C 0.8886(3) -0.0876(2) 0.6396(2) 0.0324(7) Uani 1 1 d . . . . .
H39 H 0.914214 -0.143414 0.617627 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9627(2) -0.0273(2) 0.63817(19) 0.0277(6) Uani 1 1 d . . . . .
C41 C 0.9275(2) 0.0554(2) 0.66986(19) 0.0272(6) Uani 1 1 d . . . . .
H41 H 0.980299 0.095225 0.668147 0.033 Uiso 1 1 calc R U . . .
C42 C 1.0801(3) -0.0515(2) 0.6036(2) 0.0291(6) Uani 1 1 d . . . . .
C43 C 0.5794(2) 0.17857(19) 0.59669(17) 0.0206(5) Uani 1 1 d . . . . .
C44 C 0.5005(2) 0.13885(19) 0.56904(17) 0.0218(6) Uani 1 1 d . . . . .
C45 C 0.3965(2) 0.1100(2) 0.61944(18) 0.0261(6) Uani 1 1 d . . . . .
H45 H 0.371120 0.108504 0.678664 0.031 Uiso 1 1 calc R U . . .
C46 C 0.3306(2) 0.0836(2) 0.58047(19) 0.0300(7) Uani 1 1 d . . . . .
H46 H 0.258688 0.064059 0.613223 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3691(2) 0.0853(2) 0.49396(19) 0.0274(6) Uani 1 1 d . . . . .
H47 H 0.324249 0.067419 0.466988 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4739(2) 0.11371(19) 0.44819(18) 0.0224(6) Uani 1 1 d . . . . .
C49 C 0.5295(2) 0.1197(2) 0.35441(18) 0.0248(6) Uani 1 1 d . . . . .
C50 C 0.7336(2) 0.2707(2) 0.54836(17) 0.0236(6) Uani 1 1 d . . . . .
C51 C 0.6939(3) 0.3539(2) 0.57795(19) 0.0290(6) Uani 1 1 d . . . . .
H51 H 0.617486 0.374498 0.589239 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7648(3) 0.4071(2) 0.5912(2) 0.0363(7) Uani 1 1 d . . . . .
H52 H 0.736602 0.463181 0.612260 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8768(3) 0.3781(2) 0.5735(2) 0.0379(8) Uani 1 1 d . . . . .
H53 H 0.925764 0.414158 0.582198 0.046 Uiso 1 1 calc R U . . .
C54 C 0.9162(3) 0.2963(2) 0.5432(2) 0.0330(7) Uani 1 1 d . . . . .
C55 C 0.8462(2) 0.2427(2) 0.52928(18) 0.0266(6) Uani 1 1 d . . . . .
H55 H 0.875100 0.187411 0.506971 0.032 Uiso 1 1 calc R U . . .
C56 C 1.0324(3) 0.2639(3) 0.5264(2) 0.0444(9) Uani 1 1 d . . . . .
C57 C 0.6969(2) 0.1589(2) 0.24100(18) 0.0267(6) Uani 1 1 d . . . . .
C58 C 0.8106(3) 0.1692(2) 0.2194(2) 0.0343(7) Uani 1 1 d . . . . .
H58 H 0.840784 0.169155 0.262841 0.041 Uiso 1 1 calc R U . . .
C59 C 0.8797(3) 0.1793(3) 0.1366(2) 0.0460(9) Uani 1 1 d . . . . .
H59 H 0.955760 0.188334 0.123982 0.055 Uiso 1 1 calc R U . . .
C60 C 0.8400(3) 0.1767(3) 0.0717(2) 0.0446(9) Uani 1 1 d . . . . .
H60 H 0.887890 0.182576 0.014804 0.054 Uiso 1 1 calc R U . . .
C61 C 0.7282(3) 0.1651(2) 0.09219(19) 0.0339(7) Uani 1 1 d . . . . .
C62 C 0.6559(3) 0.1576(2) 0.17555(18) 0.0306(7) Uani 1 1 d . . . . .
H62 H 0.579153 0.151728 0.187499 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6822(3) 0.1599(3) 0.0278(2) 0.0431(8) Uani 1 1 d . . . . .
C64 C 0.4868(4) 0.0333(3) 0.8920(3) 0.0639(12) Uani 1 1 d D . . . .
H64A H 0.471632 0.020978 0.843323 0.096 Uiso 1 1 calc R U . . .
H64B H 0.417401 0.034794 0.939152 0.096 Uiso 1 1 calc R U . . .
H64C H 0.539107 -0.016600 0.909318 0.096 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 O3 1.9079(19) . ?
Cu1 O7 2.390(2) . ?
Cu1 N1 2.048(2) . ?
Cu1 N2 1.904(2) . ?
Cu1 N3 2.010(2) . ?
Cu2 O5 1.9238(18) . ?
Cu2 O8 2.302(2) . ?
Cu2 N6 2.064(2) . ?
Cu2 N7 1.905(2) . ?
Cu2 N8 2.037(2) . ?
Cu3 O1 1.9473(19) 2_666 ?
Cu3 N10 2.460(3) 2_756 ?
Cu3 N11 2.057(2) . ?
Cu3 N12 1.911(2) . ?
Cu3 N13 2.034(2) . ?
O1 C1 1.274(3) . ?
O2 C7 1.237(3) . ?
O3 C22 1.270(3) . ?
O4 C28 1.241(4) . ?
O5 C43 1.264(3) . ?
O6 C49 1.235(3) . ?
O7 H7A 0.8698 . ?
O7 H7B 0.8698 . ?
O8 H8 0.876(9) . ?
O8 C64 1.405(5) . ?
N1 C1 1.316(4) . ?
N1 C8 1.421(3) . ?
N2 C2 1.331(4) . ?
N2 C6 1.324(3) . ?
N3 C7 1.351(4) . ?
N3 C15 1.413(4) . ?
N4 C14 1.142(4) . ?
N5 C21 1.142(4) . ?
N6 C22 1.308(4) . ?
N6 C29 1.430(3) . ?
N7 C23 1.329(4) . ?
N7 C27 1.328(4) . ?
N8 C28 1.342(4) . ?
N8 C36 1.412(4) . ?
N9 C35 1.160(6) . ?
N10 C42 1.142(4) . ?
N11 C43 1.314(3) . ?
N11 C50 1.421(3) . ?
N12 C44 1.333(3) . ?
N12 C48 1.330(3) . ?
N13 C49 1.357(4) . ?
N13 C57 1.410(4) . ?
N14 C56 1.142(5) . ?
N15 C63 1.143(4) . ?
C1 C2 1.497(4) . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 C7 1.508(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 C13 1.390(4) . ?
C12 C14 1.446(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C20 1.397(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 C20 1.390(4) . ?
C19 C21 1.446(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.487(4) . ?
C23 C24 1.373(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 C28 1.507(4) . ?
C29 C30 1.378(4) . ?
C29 C34 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C33 C34 1.409(4) . ?
C33 C35 1.416(6) . ?
C34 H34 0.9500 . ?
C36 C37 1.401(4) . ?
C36 C41 1.404(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 C41 1.399(4) . ?
C40 C42 1.445(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.495(4) . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C48 C49 1.507(4) . ?
C50 C51 1.392(4) . ?
C50 C55 1.391(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(5) . ?
C54 C55 1.392(4) . ?
C54 C56 1.449(5) . ?
C55 H55 0.9500 . ?
C57 C58 1.403(4) . ?
C57 C62 1.398(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(5) . ?
C61 C62 1.403(4) . ?
C61 C63 1.440(4) . ?
C62 H62 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O7 91.45(8) . . ?
O3 Cu1 N1 95.12(9) . . ?
O3 Cu1 N3 103.18(9) . . ?
N1 Cu1 O7 96.65(9) . . ?
N2 Cu1 O3 173.39(9) . . ?
N2 Cu1 O7 93.39(9) . . ?
N2 Cu1 N1 79.86(9) . . ?
N2 Cu1 N3 81.55(10) . . ?
N3 Cu1 O7 87.50(9) . . ?
N3 Cu1 N1 161.15(9) . . ?
O5 Cu2 O8 95.65(8) . . ?
O5 Cu2 N6 90.54(9) . . ?
O5 Cu2 N8 108.33(9) . . ?
N6 Cu2 O8 89.81(10) . . ?
N7 Cu2 O5 163.20(9) . . ?
N7 Cu2 O8 97.99(9) . . ?
N7 Cu2 N6 79.79(9) . . ?
N7 Cu2 N8 80.75(10) . . ?
N8 Cu2 O8 92.96(9) . . ?
N8 Cu2 N6 160.53(9) . . ?
O1 Cu3 N10 87.34(9) 2_666 2_756 ?
O1 Cu3 N11 93.74(8) 2_666 . ?
O1 Cu3 N13 104.79(9) 2_666 . ?
N11 Cu3 N10 90.32(9) . 2_756 ?
N12 Cu3 O1 162.10(9) . 2_666 ?
N12 Cu3 N10 109.14(9) . 2_756 ?
N12 Cu3 N11 79.61(9) . . ?
N12 Cu3 N13 80.82(9) . . ?
N13 Cu3 N10 96.71(9) . 2_756 ?
N13 Cu3 N11 160.42(9) . . ?
C1 O1 Cu3 129.76(17) . 2_666 ?
C22 O3 Cu1 135.44(18) . . ?
C43 O5 Cu2 134.20(17) . . ?
Cu1 O7 H7A 117.8 . . ?
Cu1 O7 H7B 119.0 . . ?
H7A O7 H7B 104.5 . . ?
Cu2 O8 H8 111.4(13) . . ?
C64 O8 Cu2 136.3(2) . . ?
C64 O8 H8 107.5(13) . . ?
C1 N1 Cu1 114.11(18) . . ?
C1 N1 C8 119.8(2) . . ?
C8 N1 Cu1 126.04(19) . . ?
C2 N2 Cu1 119.14(18) . . ?
C6 N2 Cu1 117.50(19) . . ?
C6 N2 C2 122.9(2) . . ?
C7 N3 Cu1 114.59(19) . . ?
C7 N3 C15 120.5(2) . . ?
C15 N3 Cu1 124.74(18) . . ?
C22 N6 Cu2 113.99(18) . . ?
C22 N6 C29 120.3(2) . . ?
C29 N6 Cu2 125.38(18) . . ?
C23 N7 Cu2 118.73(18) . . ?
C27 N7 Cu2 118.5(2) . . ?
C27 N7 C23 122.7(2) . . ?
C28 N8 Cu2 114.4(2) . . ?
C28 N8 C36 120.6(2) . . ?
C36 N8 Cu2 124.97(18) . . ?
C42 N10 Cu3 149.8(3) . 2_756 ?
C43 N11 Cu3 114.32(17) . . ?
C43 N11 C50 119.9(2) . . ?
C50 N11 Cu3 125.79(18) . . ?
C44 N12 Cu3 119.05(18) . . ?
C48 N12 Cu3 118.34(19) . . ?
C48 N12 C44 122.1(2) . . ?
C49 N13 Cu3 113.87(18) . . ?
C49 N13 C57 119.8(2) . . ?
C57 N13 Cu3 126.30(18) . . ?
O1 C1 N1 129.4(3) . . ?
O1 C1 C2 116.8(2) . . ?
N1 C1 C2 113.8(2) . . ?
N2 C2 C1 112.5(2) . . ?
N2 C2 C3 120.6(3) . . ?
C3 C2 C1 126.9(3) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(3) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 119.6(3) . . ?
N2 C6 C7 114.5(2) . . ?
C5 C6 C7 125.8(2) . . ?
O2 C7 N3 129.0(3) . . ?
O2 C7 C6 119.4(3) . . ?
N3 C7 C6 111.6(2) . . ?
C9 C8 N1 121.0(2) . . ?
C9 C8 C13 119.5(3) . . ?
C13 C8 N1 119.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C14 119.7(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 C14 119.1(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
N4 C14 C12 179.0(4) . . ?
C16 C15 N3 124.4(3) . . ?
C16 C15 C20 118.3(3) . . ?
C20 C15 N3 117.3(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 C21 120.3(3) . . ?
C20 C19 C21 118.6(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
N5 C21 C19 178.7(4) . . ?
O3 C22 N6 130.5(3) . . ?
O3 C22 C23 115.7(2) . . ?
N6 C22 C23 113.8(2) . . ?
N7 C23 C22 113.6(2) . . ?
N7 C23 C24 120.8(3) . . ?
C24 C23 C22 125.5(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
N7 C27 C26 119.7(3) . . ?
N7 C27 C28 113.9(2) . . ?
C26 C27 C28 126.4(3) . . ?
O4 C28 N8 129.7(3) . . ?
O4 C28 C27 118.0(3) . . ?
N8 C28 C27 112.3(2) . . ?
C30 C29 N6 118.3(3) . . ?
C30 C29 C34 119.7(3) . . ?
C34 C29 N6 122.0(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 C35 117.8(3) . . ?
C34 C33 C35 120.8(4) . . ?
C29 C34 C33 118.9(3) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N9 C35 C33 178.9(6) . . ?
C37 C36 N8 117.9(3) . . ?
C37 C36 C41 117.6(3) . . ?
C41 C36 N8 124.5(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.1(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 121.0 . . ?
C40 C39 C38 118.1(3) . . ?
C40 C39 H39 121.0 . . ?
C39 C40 C41 122.3(3) . . ?
C39 C40 C42 118.7(3) . . ?
C41 C40 C42 119.0(3) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 C36 119.5(3) . . ?
C40 C41 H41 120.3 . . ?
N10 C42 C40 176.8(3) . . ?
O5 C43 N11 130.5(2) . . ?
O5 C43 C44 116.1(2) . . ?
N11 C43 C44 113.4(2) . . ?
N12 C44 C43 113.0(2) . . ?
N12 C44 C45 120.7(2) . . ?
C45 C44 C43 126.1(2) . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.7(3) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.4(3) . . ?
C48 C47 H47 120.8 . . ?
N12 C48 C47 120.5(3) . . ?
N12 C48 C49 113.6(2) . . ?
C47 C48 C49 125.9(2) . . ?
O6 C49 N13 129.3(3) . . ?
O6 C49 C48 118.2(2) . . ?
N13 C49 C48 112.5(2) . . ?
C51 C50 N11 121.0(3) . . ?
C55 C50 N11 119.7(3) . . ?
C55 C50 C51 119.2(3) . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C55 121.4(3) . . ?
C53 C54 C56 119.9(3) . . ?
C55 C54 C56 118.7(3) . . ?
C50 C55 C54 119.4(3) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
N14 C56 C54 178.9(5) . . ?
C58 C57 N13 117.8(3) . . ?
C62 C57 N13 124.6(3) . . ?
C62 C57 C58 117.6(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.7(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 121.1 . . ?
C59 C60 C61 117.9(3) . . ?
C61 C60 H60 121.1 . . ?
C60 C61 C62 121.9(3) . . ?
C60 C61 C63 120.6(3) . . ?
C62 C61 C63 117.4(3) . . ?
C57 C62 C61 119.8(3) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
N15 C63 C61 178.4(4) . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C22 N6 1.2(5) . . . . ?
Cu1 O3 C22 C23 -176.91(19) . . . . ?
Cu1 N1 C1 O1 175.1(2) . . . . ?
Cu1 N1 C1 C2 -3.8(3) . . . . ?
Cu1 N1 C8 C9 119.9(3) . . . . ?
Cu1 N1 C8 C13 -56.9(4) . . . . ?
Cu1 N2 C2 C1 6.5(3) . . . . ?
Cu1 N2 C2 C3 -172.8(2) . . . . ?
Cu1 N2 C6 C5 171.5(2) . . . . ?
Cu1 N2 C6 C7 -5.9(3) . . . . ?
Cu1 N3 C7 O2 -179.8(3) . . . . ?
Cu1 N3 C7 C6 -2.1(3) . . . . ?
Cu1 N3 C15 C16 -145.2(3) . . . . ?
Cu1 N3 C15 C20 33.6(4) . . . . ?
Cu2 O5 C43 N11 7.7(5) . . . . ?
Cu2 O5 C43 C44 -170.43(18) . . . . ?
Cu2 N6 C22 O3 -179.6(2) . . . . ?
Cu2 N6 C22 C23 -1.5(3) . . . . ?
Cu2 N6 C29 C30 62.7(3) . . . . ?
Cu2 N6 C29 C34 -116.3(3) . . . . ?
Cu2 N7 C23 C22 -0.6(3) . . . . ?
Cu2 N7 C23 C24 177.7(3) . . . . ?
Cu2 N7 C27 C26 -177.8(3) . . . . ?
Cu2 N7 C27 C28 1.8(4) . . . . ?
Cu2 N8 C28 O4 -176.8(3) . . . . ?
Cu2 N8 C28 C27 3.3(3) . . . . ?
Cu2 N8 C36 C37 -22.5(4) . . . . ?
Cu2 N8 C36 C41 156.0(2) . . . . ?
Cu3 O1 C1 N1 -21.7(4) 2_666 . . . ?
Cu3 O1 C1 C2 157.12(18) 2_666 . . . ?
Cu3 N11 C43 O5 172.9(2) . . . . ?
Cu3 N11 C43 C44 -8.9(3) . . . . ?
Cu3 N11 C50 C51 114.8(3) . . . . ?
Cu3 N11 C50 C55 -61.8(3) . . . . ?
Cu3 N12 C44 C43 -3.2(3) . . . . ?
Cu3 N12 C44 C45 172.5(2) . . . . ?
Cu3 N12 C48 C47 -171.7(2) . . . . ?
Cu3 N12 C48 C49 8.2(3) . . . . ?
Cu3 N13 C49 O6 175.9(3) . . . . ?
Cu3 N13 C49 C48 -5.2(3) . . . . ?
Cu3 N13 C57 C58 19.3(4) . . . . ?
Cu3 N13 C57 C62 -159.4(2) . . . . ?
O1 C1 C2 N2 179.6(2) . . . . ?
O1 C1 C2 C3 -1.1(4) . . . . ?
O3 C22 C23 N7 179.8(2) . . . . ?
O3 C22 C23 C24 1.6(5) . . . . ?
O5 C43 C44 N12 -173.5(2) . . . . ?
O5 C43 C44 C45 11.1(4) . . . . ?
N1 C1 C2 N2 -1.4(3) . . . . ?
N1 C1 C2 C3 177.9(3) . . . . ?
N1 C8 C9 C10 -178.8(3) . . . . ?
N1 C8 C13 C12 178.8(3) . . . . ?
N2 C2 C3 C4 1.7(4) . . . . ?
N2 C6 C7 O2 -177.0(3) . . . . ?
N2 C6 C7 N3 5.1(3) . . . . ?
N3 C15 C16 C17 -179.5(3) . . . . ?
N3 C15 C20 C19 -179.0(3) . . . . ?
N6 C22 C23 N7 1.4(4) . . . . ?
N6 C22 C23 C24 -176.8(3) . . . . ?
N6 C29 C30 C31 -179.0(3) . . . . ?
N6 C29 C34 C33 179.3(3) . . . . ?
N7 C23 C24 C25 0.5(6) . . . . ?
N7 C27 C28 O4 176.7(3) . . . . ?
N7 C27 C28 N8 -3.3(4) . . . . ?
N8 C36 C37 C38 178.7(3) . . . . ?
N8 C36 C41 C40 -178.3(3) . . . . ?
N11 C43 C44 N12 8.0(3) . . . . ?
N11 C43 C44 C45 -167.3(3) . . . . ?
N11 C50 C51 C52 -178.8(3) . . . . ?
N11 C50 C55 C54 179.1(3) . . . . ?
N12 C44 C45 C46 -1.2(4) . . . . ?
N12 C48 C49 O6 177.5(3) . . . . ?
N12 C48 C49 N13 -1.5(4) . . . . ?
N13 C57 C58 C59 -177.7(3) . . . . ?
N13 C57 C62 C61 179.7(3) . . . . ?
C1 N1 C8 C9 -58.3(4) . . . . ?
C1 N1 C8 C13 124.9(3) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C2 N2 C6 C5 -0.9(4) . . . . ?
C2 N2 C6 C7 -178.2(2) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 N2 1.2(4) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C5 C6 C7 O2 5.9(4) . . . . ?
C5 C6 C7 N3 -172.0(3) . . . . ?
C6 N2 C2 C1 178.8(2) . . . . ?
C6 N2 C2 C3 -0.6(4) . . . . ?
C7 N3 C15 C16 39.4(4) . . . . ?
C7 N3 C15 C20 -141.9(3) . . . . ?
C8 N1 C1 O1 -6.5(5) . . . . ?
C8 N1 C1 C2 174.6(2) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C12 C14 178.8(3) . . . . ?
C11 C12 C13 C8 -0.8(5) . . . . ?
C13 C8 C9 C10 -2.0(5) . . . . ?
C14 C12 C13 C8 179.9(3) . . . . ?
C15 N3 C7 O2 -3.9(5) . . . . ?
C15 N3 C7 C6 173.8(2) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C15 C20 C19 -0.2(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C17 C18 C19 C21 -179.4(3) . . . . ?
C18 C19 C20 C15 -1.5(5) . . . . ?
C20 C15 C16 C17 1.8(5) . . . . ?
C21 C19 C20 C15 179.4(3) . . . . ?
C22 N6 C29 C30 -110.8(3) . . . . ?
C22 N6 C29 C34 70.2(4) . . . . ?
C22 C23 C24 C25 178.5(4) . . . . ?
C23 N7 C27 C26 2.3(5) . . . . ?
C23 N7 C27 C28 -178.0(3) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C24 C25 C26 C27 -1.9(8) . . . . ?
C25 C26 C27 N7 -0.1(6) . . . . ?
C25 C26 C27 C28 -179.8(4) . . . . ?
C26 C27 C28 O4 -3.7(6) . . . . ?
C26 C27 C28 N8 176.3(4) . . . . ?
C27 N7 C23 C22 179.2(3) . . . . ?
C27 N7 C23 C24 -2.5(5) . . . . ?
C28 N8 C36 C37 158.2(3) . . . . ?
C28 N8 C36 C41 -23.3(4) . . . . ?
C29 N6 C22 O3 -5.4(5) . . . . ?
C29 N6 C22 C23 172.7(2) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C31 C32 C33 C35 -175.5(4) . . . . ?
C32 C33 C34 C29 -1.0(5) . . . . ?
C34 C29 C30 C31 0.0(5) . . . . ?
C35 C33 C34 C29 175.6(3) . . . . ?
C36 N8 C28 O4 2.6(5) . . . . ?
C36 N8 C28 C27 -177.3(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C36 C41 C40 0.3(4) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C38 C39 C40 C42 179.1(3) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 C36 C37 C38 0.0(4) . . . . ?
C42 C40 C41 C36 -179.5(3) . . . . ?
C43 N11 C50 C51 -64.0(4) . . . . ?
C43 N11 C50 C55 119.3(3) . . . . ?
C43 C44 C45 C46 173.8(3) . . . . ?
C44 N12 C48 C47 -0.2(4) . . . . ?
C44 N12 C48 C49 179.7(2) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C46 C47 C48 N12 -0.4(4) . . . . ?
C46 C47 C48 C49 179.7(3) . . . . ?
C47 C48 C49 O6 -2.6(5) . . . . ?
C47 C48 C49 N13 178.4(3) . . . . ?
C48 N12 C44 C43 -174.6(2) . . . . ?
C48 N12 C44 C45 1.0(4) . . . . ?
C49 N13 C57 C58 -163.9(3) . . . . ?
C49 N13 C57 C62 17.4(4) . . . . ?
C50 N11 C43 O5 -8.1(5) . . . . ?
C50 N11 C43 C44 170.0(2) . . . . ?
C50 C51 C52 C53 1.0(5) . . . . ?
C51 C50 C55 C54 2.4(4) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C52 C53 C54 C56 -178.4(3) . . . . ?
C53 C54 C55 C50 -1.6(5) . . . . ?
C55 C50 C51 C52 -2.1(4) . . . . ?
C56 C54 C55 C50 177.3(3) . . . . ?
C57 N13 C49 O6 -1.3(5) . . . . ?
C57 N13 C49 C48 177.6(2) . . . . ?
C57 C58 C59 C60 -2.2(6) . . . . ?
C58 C57 C62 C61 1.0(5) . . . . ?
C58 C59 C60 C61 1.1(6) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C59 C60 C61 C63 -178.8(4) . . . . ?
C60 C61 C62 C57 -2.0(5) . . . . ?
C62 C57 C58 C59 1.1(5) . . . . ?
C63 C61 C62 C57 177.8(3) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_23mbb_bracken_cu12
_database_code_depnum_ccdc_archive 'CCDC 2340639'
loop_
_audit_author_name
_audit_author_address
'Matthew Bracken'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;

# start Validation Reply Form
_vrf_RINTA01_Complex3_23mbb_bracken_cu12 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was of poor quality and leading to weak
diffraction.
;
_vrf_THETM01_Complex3_23mbb_bracken_cu12 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was of poor quality and leading to weak
diffraction.
;
_vrf_PLAT341_Complex3_23mbb_bracken_cu12 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01802 Ang.  
RESPONSE: The crystal was of poor quality and leading to weak
diffraction.
;
_vrf_PLAT420_Complex3_23mbb_bracken_cu12 
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7B      .     Please Check 
RESPONSE: We checked with Mercury and this doesn't have an acceptor.
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H86 Cu6 N18 O16, C2 H6 O2, 5(C H4 O)'
_chemical_formula_sum            'C121 H112 Cu6 N18 O23'
_chemical_formula_weight         2567.52
_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                   10.8162(11)
_cell_length_b                   17.0096(16)
_cell_length_c                   17.4195(16)
_cell_angle_alpha                106.572(5)
_cell_angle_beta                 100.636(5)
_cell_angle_gamma                107.752(5)
_cell_volume                     2793.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2396
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.7929.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1322
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5.00 -1.00 1.00 0.1040
-5.00 1.00 5.00 0.0950
-3.00 5.00 3.00 0.0680
-3.00 -2.00 -3.00 0.0850
-2.00 -5.00 -2.00 0.0600
-2.00 0.00 5.00 0.0640
-1.00 5.00 -5.00 0.0720
-1.00 4.00 5.00 0.0310
-1.00 5.00 1.00 0.0380
-1.00 -2.00 -5.00 0.0600
-1.00 2.00 -5.00 0.0730
0.00 3.00 -5.00 0.0790
0.00 -3.00 5.00 0.0250
0.00 4.00 -5.00 0.0730
0.00 3.00 -1.00 0.0480
0.00 5.00 1.00 0.0350
0.00 3.00 2.00 0.0250
0.00 -3.00 -4.00 0.0590
0.00 -5.00 4.00 0.0370
1.00 5.00 -2.00 0.0610
1.00 -1.00 2.00 0.0310
1.00 -3.00 3.00 0.0190
1.00 -4.00 2.00 0.0220
1.00 -2.00 -5.00 0.0810
1.00 -5.00 -3.00 0.0520
2.00 3.00 4.00 0.0280
2.00 0.00 -1.00 0.0950
2.00 -4.00 5.00 0.0210
2.00 -1.00 -2.00 0.1000
2.00 -1.00 -5.00 0.0960
4.00 -5.00 -4.00 0.0890

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3031
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.277
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4071
_reflns_number_total             7314
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+15.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1855
_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) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47),
  C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
2.d Tetrahedral OH refined with riding coordinates:
 O9(H9A)
;
_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 0.82611(13) 0.78008(9) 0.76941(8) 0.0470(4) Uani 1 1 d . . . . .
Cu2 Cu 0.59938(13) 0.81937(8) 0.48067(8) 0.0406(4) Uani 1 1 d . . . . .
Cu3 Cu 0.45864(13) 0.52581(8) 0.19599(8) 0.0405(4) Uani 1 1 d . . . . .
O1 O 0.7199(7) 0.5469(4) 0.8103(4) 0.0415(17) Uani 1 1 d . . . . .
O2 O 1.2291(8) 0.9248(6) 0.8240(5) 0.071(2) Uani 1 1 d . . . . .
O3 O 0.6841(7) 0.8078(4) 0.7170(4) 0.0408(17) Uani 1 1 d . . . . .
O4 O 0.3077(8) 0.9156(5) 0.4226(4) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.6705(6) 0.7563(4) 0.4026(4) 0.0335(16) Uani 1 1 d . . . . .
O6 O 0.6746(7) 0.4361(5) 0.0475(4) 0.0461(19) Uani 1 1 d . . . . .
O7 O 0.7792(7) 0.9526(4) 0.5095(4) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.751052 0.997037 0.520310 0.078 Uiso 1 1 d R U . . .
H7B H 0.804598 0.952021 0.464124 0.078 Uiso 1 1 d R U . . .
O8 O 0.3713(7) 0.6032(4) 0.1189(4) 0.0463(18) Uani 1 1 d . . . . .
H8A H 0.426775 0.659823 0.139541 0.069 Uiso 1 1 d R U . . .
H8B H 0.374169 0.584265 0.066527 0.069 Uiso 1 1 d R U . . .
N1 N 0.9942(9) 0.8813(5) 0.7823(5) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.9585(9) 0.7426(6) 0.8159(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.7021(9) 0.6677(5) 0.7750(5) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.6932(8) 0.7938(5) 0.5802(5) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.5144(8) 0.8612(5) 0.5614(5) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.4674(8) 0.8513(5) 0.4098(5) 0.038(2) Uani 1 1 d . . . . .
N7 N 0.4942(8) 0.4447(6) 0.0993(5) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.6461(8) 0.5913(6) 0.2185(5) 0.038(2) Uani 1 1 d . . . . .
N9 N 0.4920(9) 0.6283(5) 0.3054(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.9927(12) 0.9532(7) 0.7575(7) 0.055(3) Uani 1 1 d . . . . .
C2 C 1.0723(11) 0.9850(8) 0.7098(7) 0.057(3) Uani 1 1 d . . . . .
H2 H 1.138741 0.961735 0.697206 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0555(13) 1.0495(8) 0.6812(7) 0.062(3) Uani 1 1 d . . . . .
H3 H 1.111048 1.070918 0.649448 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9596(12) 1.0830(8) 0.6978(8) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.947463 1.126949 0.677043 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8810(13) 1.0531(8) 0.7447(8) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.815374 1.077304 0.756906 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8954(11) 0.9886(7) 0.7744(7) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.839409 0.968127 0.806362 0.065 Uiso 1 1 calc R U . . .
C7 C 1.1110(13) 0.8737(8) 0.8120(7) 0.052(3) Uani 1 1 d . . . . .
C8 C 1.0887(11) 0.7921(7) 0.8337(6) 0.044(3) Uani 1 1 d . . . . .
C9 C 1.1881(12) 0.7661(8) 0.8678(7) 0.057(3) Uani 1 1 d . . . . .
H9 H 1.281713 0.801305 0.881155 0.069 Uiso 1 1 calc R U . . .
C10 C 1.1468(13) 0.6858(9) 0.8823(8) 0.064(4) Uani 1 1 d . . . . .
H10 H 1.212860 0.667155 0.907194 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0118(12) 0.6353(8) 0.8603(7) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.983123 0.579424 0.866581 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9176(10) 0.6660(7) 0.8289(6) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.7666(11) 0.6215(7) 0.8023(6) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.5570(11) 0.6283(7) 0.7395(6) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.4896(12) 0.5489(7) 0.6737(6) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.541275 0.516742 0.651925 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3530(12) 0.5138(8) 0.6381(7) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.311102 0.457797 0.593418 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2743(13) 0.5597(10) 0.6670(9) 0.070(4) Uani 1 1 d . . . . .
H17 H 0.178100 0.535493 0.644124 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3417(14) 0.6423(10) 0.7305(8) 0.065(4) Uani 1 1 d . . . . .
H18 H 0.289623 0.675667 0.749133 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4825(12) 0.6792(8) 0.7687(7) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.525753 0.735956 0.812322 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7838(10) 0.7475(7) 0.5794(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.7524(11) 0.6713(7) 0.5961(6) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.669259 0.648934 0.608027 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8389(12) 0.6258(7) 0.5959(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.815793 0.573035 0.608003 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9593(13) 0.6582(8) 0.5781(7) 0.064(4) Uani 1 1 d . . . . .
H23 H 1.020545 0.628346 0.578701 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9904(12) 0.7347(8) 0.5591(7) 0.059(3) Uani 1 1 d . . . . .
H24 H 1.072600 0.756961 0.546182 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9020(11) 0.7778(7) 0.5592(6) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.922757 0.829398 0.545141 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6518(10) 0.8171(6) 0.6471(7) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.5482(10) 0.8574(6) 0.6368(6) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.4907(11) 0.8870(7) 0.6964(7) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.516824 0.885077 0.750771 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3930(11) 0.9198(7) 0.6750(7) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.350112 0.940170 0.715062 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3561(11) 0.9236(7) 0.5952(7) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.289714 0.946965 0.580581 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4191(10) 0.8925(6) 0.5390(6) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.3926(11) 0.8872(7) 0.4500(6) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.4515(12) 0.8406(7) 0.3242(7) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5673(11) 0.8561(7) 0.2975(7) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.653882 0.874973 0.336780 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5578(13) 0.8444(8) 0.2150(8) 0.058(3) Uani 1 1 d . . . . .
H35 H 0.637732 0.856209 0.197785 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4326(14) 0.8155(8) 0.1571(7) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.426454 0.807848 0.100144 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3166(12) 0.7978(7) 0.1816(7) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.230284 0.777379 0.141631 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3259(12) 0.8097(6) 0.2643(7) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.245300 0.796574 0.280759 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3962(12) 0.3626(8) 0.0384(6) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.4244(13) 0.2859(8) 0.0181(7) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.512130 0.287908 0.042028 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3236(16) 0.2072(9) -0.0372(8) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.341329 0.154293 -0.049535 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1996(15) 0.2041(9) -0.0742(8) 0.069(4) Uani 1 1 d . . . . .
H42 H 0.132483 0.149586 -0.113855 0.083 Uiso 1 1 calc R U . . .
C43 C 0.1697(13) 0.2800(9) -0.0546(8) 0.066(4) Uani 1 1 d . . . . .
H43 H 0.082250 0.277884 -0.079289 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2702(13) 0.3581(9) 0.0015(7) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.251425 0.410625 0.014943 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6229(10) 0.4717(7) 0.0984(6) 0.036(3) Uani 1 1 d . . . . .
C46 C 0.7130(11) 0.5576(7) 0.1691(6) 0.040(3) Uani 1 1 d . . . . .
C47 C 0.8517(10) 0.5998(7) 0.1900(7) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.901384 0.575665 0.156964 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9181(12) 0.6770(8) 0.2588(7) 0.050(3) Uani 1 1 d . . . . .
H48 H 1.013404 0.707744 0.272259 0.059 Uiso 1 1 calc R U . . .
C49 C 0.8455(11) 0.7101(7) 0.3087(7) 0.046(3) Uani 1 1 d . . . . .
H49 H 0.890394 0.762811 0.357119 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7098(11) 0.6658(7) 0.2871(6) 0.037(3) Uani 1 1 d . . . . .
C51 C 0.6177(11) 0.6876(7) 0.3378(6) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.3997(11) 0.6299(6) 0.3560(6) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.4360(10) 0.6335(6) 0.4365(6) 0.038(3) Uani 1 1 d . . . . .
H53 H 0.525199 0.638073 0.460901 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3458(13) 0.6305(7) 0.4831(7) 0.053(3) Uani 1 1 d . . . . .
H54 H 0.373725 0.634453 0.539537 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2159(13) 0.6218(7) 0.4480(8) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.154233 0.620930 0.480517 0.070 Uiso 1 1 calc R U . . .
C56 C 0.1739(12) 0.6143(7) 0.3647(8) 0.059(3) Uani 1 1 d . . . . .
H56 H 0.083006 0.606170 0.339438 0.071 Uiso 1 1 calc R U . . .
C57 C 0.2680(11) 0.6189(6) 0.3184(7) 0.046(3) Uani 1 1 d . . . . .
H57 H 0.241294 0.614512 0.261788 0.055 Uiso 1 1 calc R U . . .
O9 O 0.0942(8) 0.5602(6) 0.1095(5) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.175691 0.565632 0.116290 0.101 Uiso 1 1 calc R U . . .
C58 C 0.0361(12) 0.5494(7) 0.0284(7) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.107284 0.578853 0.006188 0.075 Uiso 1 1 calc R U . . .
H58B H -0.030699 0.578330 0.027503 0.075 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 O3 1.893(7) . ?
Cu1 N1 2.010(8) . ?
Cu1 N2 1.880(8) . ?
Cu1 N3 2.014(8) . ?
Cu2 O5 1.910(6) . ?
Cu2 O7 2.340(7) . ?
Cu2 N4 2.068(7) . ?
Cu2 N5 1.906(7) . ?
Cu2 N6 2.015(7) . ?
Cu3 O1 1.913(7) 2_666 ?
Cu3 O8 2.394(6) . ?
Cu3 N7 2.031(8) . ?
Cu3 N8 1.894(8) . ?
Cu3 N9 2.065(8) . ?
O1 C13 1.273(11) . ?
O2 C7 1.246(13) . ?
O3 C26 1.271(11) . ?
O4 C32 1.242(11) . ?
O5 C51 1.253(11) . ?
O6 C45 1.246(10) . ?
O7 H7A 0.8831 . ?
O7 H7B 0.8816 . ?
O8 H8A 0.8869 . ?
O8 H8B 0.8873 . ?
N1 C1 1.412(13) . ?
N1 C7 1.333(13) . ?
N2 C8 1.325(12) . ?
N2 C12 1.342(12) . ?
N3 C13 1.325(11) . ?
N3 C14 1.435(13) . ?
N4 C20 1.432(11) . ?
N4 C26 1.325(11) . ?
N5 C27 1.321(11) . ?
N5 C31 1.343(11) . ?
N6 C32 1.335(11) . ?
N6 C33 1.421(12) . ?
N7 C39 1.427(13) . ?
N7 C45 1.330(12) . ?
N8 C46 1.340(11) . ?
N8 C50 1.344(12) . ?
N9 C51 1.319(12) . ?
N9 C52 1.450(11) . ?
C1 C2 1.400(15) . ?
C1 C6 1.399(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.502(14) . ?
C8 C9 1.380(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(13) . ?
C12 C13 1.490(14) . ?
C14 C15 1.371(14) . ?
C14 C19 1.408(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.355(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(13) . ?
C20 C25 1.376(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.490(12) . ?
C27 C28 1.360(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(12) . ?
C31 C32 1.496(13) . ?
C33 C34 1.393(14) . ?
C33 C38 1.393(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(14) . ?
C39 C44 1.365(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.356(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.504(14) . ?
C46 C47 1.375(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.350(14) . ?
C50 C51 1.508(13) . ?
C52 C53 1.363(13) . ?
C52 C57 1.383(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.407(13) . ?
C57 H57 0.9500 . ?
O9 H9A 0.8400 . ?
O9 C58 1.370(12) . ?
C58 C58 1.54(2) 2_565 ?
C58 H58A 0.9900 . ?
C58 H58B 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
O3 Cu1 N1 103.0(3) . . ?
O3 Cu1 N3 95.1(3) . . ?
N1 Cu1 N3 161.9(3) . . ?
N2 Cu1 O3 175.2(4) . . ?
N2 Cu1 N1 80.8(4) . . ?
N2 Cu1 N3 81.1(4) . . ?
O5 Cu2 O7 90.8(3) . . ?
O5 Cu2 N4 94.4(3) . . ?
O5 Cu2 N6 104.3(3) . . ?
N4 Cu2 O7 94.3(3) . . ?
N5 Cu2 O5 169.0(3) . . ?
N5 Cu2 O7 98.9(3) . . ?
N5 Cu2 N4 79.6(3) . . ?
N5 Cu2 N6 80.7(3) . . ?
N6 Cu2 O7 92.5(3) . . ?
N6 Cu2 N4 160.0(3) . . ?
O1 Cu3 O8 92.1(3) 2_666 . ?
O1 Cu3 N7 101.1(3) 2_666 . ?
O1 Cu3 N9 97.1(3) 2_666 . ?
N7 Cu3 O8 96.7(3) . . ?
N7 Cu3 N9 160.8(3) . . ?
N8 Cu3 O1 169.5(3) . 2_666 ?
N8 Cu3 O8 97.8(3) . . ?
N8 Cu3 N7 81.1(4) . . ?
N8 Cu3 N9 79.9(3) . . ?
N9 Cu3 O8 88.5(3) . . ?
C13 O1 Cu3 132.4(6) . 2_666 ?
C26 O3 Cu1 133.2(6) . . ?
C51 O5 Cu2 133.8(6) . . ?
Cu2 O7 H7A 110.0 . . ?
Cu2 O7 H7B 109.9 . . ?
H7A O7 H7B 103.9 . . ?
Cu3 O8 H8A 109.2 . . ?
Cu3 O8 H8B 110.2 . . ?
H8A O8 H8B 103.7 . . ?
C1 N1 Cu1 124.0(7) . . ?
C7 N1 Cu1 114.9(7) . . ?
C7 N1 C1 121.0(9) . . ?
C8 N2 Cu1 119.0(7) . . ?
C8 N2 C12 122.2(9) . . ?
C12 N2 Cu1 118.7(7) . . ?
C13 N3 Cu1 114.0(7) . . ?
C13 N3 C14 119.2(9) . . ?
C14 N3 Cu1 125.8(6) . . ?
C20 N4 Cu2 126.5(6) . . ?
C26 N4 Cu2 113.3(6) . . ?
C26 N4 C20 119.8(8) . . ?
C27 N5 Cu2 119.9(6) . . ?
C27 N5 C31 121.7(8) . . ?
C31 N5 Cu2 118.4(6) . . ?
C32 N6 Cu2 114.9(6) . . ?
C32 N6 C33 119.4(8) . . ?
C33 N6 Cu2 125.7(6) . . ?
C39 N7 Cu3 125.5(6) . . ?
C45 N7 Cu3 114.2(7) . . ?
C45 N7 C39 120.3(8) . . ?
C46 N8 Cu3 118.4(8) . . ?
C46 N8 C50 122.2(9) . . ?
C50 N8 Cu3 119.2(7) . . ?
C51 N9 Cu3 114.9(6) . . ?
C51 N9 C52 118.4(8) . . ?
C52 N9 Cu3 125.4(7) . . ?
C2 C1 N1 124.1(10) . . ?
C6 C1 N1 117.4(10) . . ?
C6 C1 C2 118.1(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(11) . . ?
C5 C6 H6 120.1 . . ?
O2 C7 N1 128.5(10) . . ?
O2 C7 C8 119.5(10) . . ?
N1 C7 C8 112.0(10) . . ?
N2 C8 C7 113.2(9) . . ?
N2 C8 C9 120.2(10) . . ?
C9 C8 C7 126.6(11) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(11) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(10) . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 120.2(10) . . ?
N2 C12 C13 112.3(8) . . ?
C11 C12 C13 127.4(10) . . ?
O1 C13 N3 130.2(10) . . ?
O1 C13 C12 116.1(9) . . ?
N3 C13 C12 113.7(9) . . ?
C15 C14 N3 123.7(9) . . ?
C15 C14 C19 118.7(11) . . ?
C19 C14 N3 117.3(10) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(10) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(12) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.3(12) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.5(12) . . ?
C19 C18 H18 118.2 . . ?
C14 C19 H19 121.6 . . ?
C18 C19 C14 116.9(11) . . ?
C18 C19 H19 121.6 . . ?
C21 C20 N4 120.6(9) . . ?
C21 C20 C25 119.0(9) . . ?
C25 C20 N4 120.4(9) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(10) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(10) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(10) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(11) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(10) . . ?
C24 C25 H25 119.6 . . ?
O3 C26 N4 129.7(9) . . ?
O3 C26 C27 116.0(8) . . ?
N4 C26 C27 114.3(9) . . ?
N5 C27 C26 112.8(8) . . ?
N5 C27 C28 121.8(9) . . ?
C28 C27 C26 125.4(9) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(10) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(9) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.6(9) . . ?
C31 C30 H30 121.2 . . ?
N5 C31 C30 120.3(9) . . ?
N5 C31 C32 112.9(8) . . ?
C30 C31 C32 126.8(9) . . ?
O4 C32 N6 128.3(9) . . ?
O4 C32 C31 118.6(9) . . ?
N6 C32 C31 113.1(8) . . ?
C34 C33 N6 118.1(10) . . ?
C34 C33 C38 118.0(10) . . ?
C38 C33 N6 123.7(10) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(11) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(11) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(11) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.1(10) . . ?
C37 C38 H38 119.5 . . ?
C40 C39 N7 121.5(11) . . ?
C44 C39 N7 119.4(11) . . ?
C44 C39 C40 119.1(11) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(12) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(13) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(13) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(12) . . ?
C44 C43 H43 120.9 . . ?
C39 C44 C43 121.9(12) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
O6 C45 N7 128.7(10) . . ?
O6 C45 C46 118.2(9) . . ?
N7 C45 C46 113.1(9) . . ?
N8 C46 C45 113.2(9) . . ?
N8 C46 C47 118.9(10) . . ?
C47 C46 C45 127.8(9) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(9) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(11) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.7(11) . . ?
C50 C49 H49 120.7 . . ?
N8 C50 C49 120.7(9) . . ?
N8 C50 C51 113.4(10) . . ?
C49 C50 C51 125.6(10) . . ?
O5 C51 N9 130.7(8) . . ?
O5 C51 C50 116.8(10) . . ?
N9 C51 C50 112.5(9) . . ?
C53 C52 N9 121.4(9) . . ?
C53 C52 C57 119.7(9) . . ?
C57 C52 N9 118.6(9) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(10) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(10) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(10) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(11) . . ?
C57 C56 H56 120.4 . . ?
C52 C57 C56 119.6(10) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C58 O9 H9A 109.5 . . ?
O9 C58 C58 111.8(12) . 2_565 ?
O9 C58 H58A 109.3 . . ?
O9 C58 H58B 109.3 . . ?
C58 C58 H58A 109.3 2_565 . ?
C58 C58 H58B 109.3 2_565 . ?
H58A C58 H58B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C26 N4 14.7(16) . . . . ?
Cu1 O3 C26 C27 -167.8(6) . . . . ?
Cu1 N1 C1 C2 -132.0(10) . . . . ?
Cu1 N1 C1 C6 41.2(13) . . . . ?
Cu1 N1 C7 O2 177.9(10) . . . . ?
Cu1 N1 C7 C8 -3.1(11) . . . . ?
Cu1 N2 C8 C7 -0.6(12) . . . . ?
Cu1 N2 C8 C9 -179.9(8) . . . . ?
Cu1 N2 C12 C11 177.9(7) . . . . ?
Cu1 N2 C12 C13 0.4(10) . . . . ?
Cu1 N3 C13 O1 -177.0(8) . . . . ?
Cu1 N3 C13 C12 4.3(10) . . . . ?
Cu1 N3 C14 C15 112.7(9) . . . . ?
Cu1 N3 C14 C19 -60.5(11) . . . . ?
Cu2 O5 C51 N9 -8.5(15) . . . . ?
Cu2 O5 C51 C50 172.5(5) . . . . ?
Cu2 N4 C20 C21 -119.3(9) . . . . ?
Cu2 N4 C20 C25 58.7(12) . . . . ?
Cu2 N4 C26 O3 177.0(9) . . . . ?
Cu2 N4 C26 C27 -0.6(10) . . . . ?
Cu2 N5 C27 C26 -1.2(11) . . . . ?
Cu2 N5 C27 C28 179.6(8) . . . . ?
Cu2 N5 C31 C30 -179.6(8) . . . . ?
Cu2 N5 C31 C32 1.2(11) . . . . ?
Cu2 N6 C32 O4 177.3(9) . . . . ?
Cu2 N6 C32 C31 -2.6(11) . . . . ?
Cu2 N6 C33 C34 -36.9(12) . . . . ?
Cu2 N6 C33 C38 138.6(8) . . . . ?
Cu3 O1 C13 N3 -11.0(15) 2_666 . . . ?
Cu3 O1 C13 C12 167.8(6) 2_666 . . . ?
Cu3 N7 C39 C40 -131.1(8) . . . . ?
Cu3 N7 C39 C44 46.4(12) . . . . ?
Cu3 N7 C45 O6 -180.0(7) . . . . ?
Cu3 N7 C45 C46 -0.8(9) . . . . ?
Cu3 N8 C46 C45 2.9(10) . . . . ?
Cu3 N8 C46 C47 -173.3(7) . . . . ?
Cu3 N8 C50 C49 174.5(7) . . . . ?
Cu3 N8 C50 C51 -0.7(10) . . . . ?
Cu3 N9 C51 O5 -179.7(8) . . . . ?
Cu3 N9 C51 C50 -0.7(9) . . . . ?
Cu3 N9 C52 C53 117.1(9) . . . . ?
Cu3 N9 C52 C57 -56.5(11) . . . . ?
O1 Cu3 N8 C46 100.4(18) 2_666 . . . ?
O1 Cu3 N8 C50 -74(2) 2_666 . . . ?
O2 C7 C8 N2 -178.5(10) . . . . ?
O2 C7 C8 C9 0.8(17) . . . . ?
O3 C26 C27 N5 -176.8(9) . . . . ?
O3 C26 C27 C28 2.4(15) . . . . ?
O6 C45 C46 N8 178.0(8) . . . . ?
O6 C45 C46 C47 -6.2(14) . . . . ?
O8 Cu3 N8 C46 -98.2(7) . . . . ?
O8 Cu3 N8 C50 87.3(7) . . . . ?
N1 Cu1 O3 C26 61.5(9) . . . . ?
N1 Cu1 N2 C8 -0.9(8) . . . . ?
N1 Cu1 N2 C12 -180.0(8) . . . . ?
N1 C1 C2 C3 173.5(11) . . . . ?
N1 C1 C6 C5 -173.9(10) . . . . ?
N1 C7 C8 N2 2.5(13) . . . . ?
N1 C7 C8 C9 -178.2(10) . . . . ?
N2 C8 C9 C10 0.5(16) . . . . ?
N2 C12 C13 O1 177.9(8) . . . . ?
N2 C12 C13 N3 -3.1(11) . . . . ?
N3 Cu1 O3 C26 -119.0(9) . . . . ?
N3 Cu1 N2 C8 -179.5(8) . . . . ?
N3 Cu1 N2 C12 1.5(7) . . . . ?
N3 C14 C15 C16 -177.1(9) . . . . ?
N3 C14 C19 C18 176.6(9) . . . . ?
N4 C20 C21 C22 -179.7(9) . . . . ?
N4 C20 C25 C24 179.2(10) . . . . ?
N4 C26 C27 N5 1.1(12) . . . . ?
N4 C26 C27 C28 -179.7(10) . . . . ?
N5 C27 C28 C29 1.2(16) . . . . ?
N5 C31 C32 O4 -178.9(9) . . . . ?
N5 C31 C32 N6 1.0(13) . . . . ?
N6 C33 C34 C35 178.1(9) . . . . ?
N6 C33 C38 C37 -177.7(9) . . . . ?
N7 Cu3 N8 C46 -2.7(6) . . . . ?
N7 Cu3 N8 C50 -177.1(7) . . . . ?
N7 C39 C40 C41 176.0(9) . . . . ?
N7 C39 C44 C43 -176.9(10) . . . . ?
N7 C45 C46 N8 -1.2(11) . . . . ?
N7 C45 C46 C47 174.6(9) . . . . ?
N8 C46 C47 C48 -2.4(14) . . . . ?
N8 C50 C51 O5 -179.9(8) . . . . ?
N8 C50 C51 N9 0.9(11) . . . . ?
N9 Cu3 N8 C46 174.7(7) . . . . ?
N9 Cu3 N8 C50 0.2(6) . . . . ?
N9 C52 C53 C54 -176.7(9) . . . . ?
N9 C52 C57 C56 175.7(9) . . . . ?
C1 N1 C7 O2 1.6(18) . . . . ?
C1 N1 C7 C8 -179.5(9) . . . . ?
C1 C2 C3 C4 -0.7(19) . . . . ?
C2 C1 C6 C5 -0.3(17) . . . . ?
C2 C3 C4 C5 1.0(19) . . . . ?
C3 C4 C5 C6 -1.0(19) . . . . ?
C4 C5 C6 C1 0.6(19) . . . . ?
C6 C1 C2 C3 0.4(17) . . . . ?
C7 N1 C1 C2 43.9(16) . . . . ?
C7 N1 C1 C6 -142.9(11) . . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
C8 N2 C12 C11 -1.2(15) . . . . ?
C8 N2 C12 C13 -178.7(9) . . . . ?
C8 C9 C10 C11 1.9(17) . . . . ?
C9 C10 C11 C12 -3.9(17) . . . . ?
C10 C11 C12 N2 3.6(15) . . . . ?
C10 C11 C12 C13 -179.3(10) . . . . ?
C11 C12 C13 O1 0.6(14) . . . . ?
C11 C12 C13 N3 179.6(9) . . . . ?
C12 N2 C8 C7 178.5(9) . . . . ?
C12 N2 C8 C9 -0.9(15) . . . . ?
C13 N3 C14 C15 -55.4(12) . . . . ?
C13 N3 C14 C19 131.5(9) . . . . ?
C14 N3 C13 O1 -7.6(14) . . . . ?
C14 N3 C13 C12 173.6(8) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C15 C14 C19 C18 3.1(14) . . . . ?
C15 C16 C17 C18 2.0(16) . . . . ?
C16 C17 C18 C19 -2.8(18) . . . . ?
C17 C18 C19 C14 0.3(16) . . . . ?
C19 C14 C15 C16 -4.1(15) . . . . ?
C20 N4 C26 O3 2.9(16) . . . . ?
C20 N4 C26 C27 -174.7(8) . . . . ?
C20 C21 C22 C23 -0.4(16) . . . . ?
C21 C20 C25 C24 -2.7(16) . . . . ?
C21 C22 C23 C24 -1.1(17) . . . . ?
C22 C23 C24 C25 0.7(18) . . . . ?
C23 C24 C25 C20 1.2(17) . . . . ?
C25 C20 C21 C22 2.2(15) . . . . ?
C26 N4 C20 C21 54.0(13) . . . . ?
C26 N4 C20 C25 -128.0(10) . . . . ?
C26 C27 C28 C29 -177.9(10) . . . . ?
C27 N5 C31 C30 1.6(15) . . . . ?
C27 N5 C31 C32 -177.6(9) . . . . ?
C27 C28 C29 C30 -0.9(16) . . . . ?
C28 C29 C30 C31 0.9(17) . . . . ?
C29 C30 C31 N5 -1.2(16) . . . . ?
C29 C30 C31 C32 177.9(10) . . . . ?
C30 C31 C32 O4 2.0(17) . . . . ?
C30 C31 C32 N6 -178.1(10) . . . . ?
C31 N5 C27 C26 177.6(8) . . . . ?
C31 N5 C27 C28 -1.6(15) . . . . ?
C32 N6 C33 C34 141.5(10) . . . . ?
C32 N6 C33 C38 -43.1(14) . . . . ?
C33 N6 C32 O4 -1.2(17) . . . . ?
C33 N6 C32 C31 178.9(9) . . . . ?
C33 C34 C35 C36 -1.1(17) . . . . ?
C34 C33 C38 C37 -2.3(15) . . . . ?
C34 C35 C36 C37 -0.4(17) . . . . ?
C35 C36 C37 C38 0.6(17) . . . . ?
C36 C37 C38 C33 0.8(16) . . . . ?
C38 C33 C34 C35 2.4(15) . . . . ?
C39 N7 C45 O6 3.3(14) . . . . ?
C39 N7 C45 C46 -177.6(8) . . . . ?
C39 C40 C41 C42 2.5(16) . . . . ?
C40 C39 C44 C43 0.7(16) . . . . ?
C40 C41 C42 C43 -2.5(18) . . . . ?
C41 C42 C43 C44 1.6(18) . . . . ?
C42 C43 C44 C39 -0.7(17) . . . . ?
C44 C39 C40 C41 -1.6(15) . . . . ?
C45 N7 C39 C40 45.2(13) . . . . ?
C45 N7 C39 C44 -137.3(9) . . . . ?
C45 C46 C47 C48 -177.9(9) . . . . ?
C46 N8 C50 C49 0.3(14) . . . . ?
C46 N8 C50 C51 -174.9(8) . . . . ?
C46 C47 C48 C49 2.5(15) . . . . ?
C47 C48 C49 C50 -1.2(15) . . . . ?
C48 C49 C50 N8 -0.2(14) . . . . ?
C48 C49 C50 C51 174.4(9) . . . . ?
C49 C50 C51 O5 5.2(14) . . . . ?
C49 C50 C51 N9 -174.0(9) . . . . ?
C50 N8 C46 C45 177.2(8) . . . . ?
C50 N8 C46 C47 1.0(13) . . . . ?
C51 N9 C52 C53 -49.3(12) . . . . ?
C51 N9 C52 C57 137.1(9) . . . . ?
C52 N9 C51 O5 -11.9(14) . . . . ?
C52 N9 C51 C50 167.1(7) . . . . ?
C52 C53 C54 C55 1.5(16) . . . . ?
C53 C52 C57 C56 2.0(15) . . . . ?
C53 C54 C55 C56 1.2(17) . . . . ?
C54 C55 C56 C57 -2.2(17) . . . . ?
C55 C56 C57 C52 0.6(16) . . . . ?
C57 C52 C53 C54 -3.1(15) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'


###===========###

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_23mbb_bracken_cu
_database_code_depnum_ccdc_archive 'CCDC 2340638'
loop_
_audit_author_name
_audit_author_address
'Matthew Bracken'
;University of the Witwatersrand
South Africa
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C130 H76 Cu6 N32 O14, 4(C2 H3 N)'
_chemical_formula_sum            'C138 H88 Cu6 N36 O14'
_chemical_formula_weight         2855.68
_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                   14.4764(11)
_cell_length_b                   15.1477(11)
_cell_length_c                   16.4380(10)
_cell_angle_alpha                106.667(3)
_cell_angle_beta                 95.920(3)
_cell_angle_gamma                110.424(3)
_cell_volume                     3152.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.8082.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5.00 -4.00 3.00 0.0310
-5.00 -4.00 4.00 0.0300
-4.00 -2.00 1.00 0.0250
-1.00 0.00 -3.00 0.0490
-1.00 2.00 -2.00 0.0230
0.00 -1.00 1.00 0.0480
0.00 0.00 1.00 0.0990
0.00 0.00 -1.00 0.0610
1.00 -2.00 -5.00 0.0790
1.00 -1.00 5.00 0.0830
2.00 3.00 -4.00 0.0550
2.00 -1.00 1.00 0.0640
3.00 5.00 -4.00 0.0500
4.00 -1.00 4.00 0.0740
4.00 -3.00 2.00 0.0600
5.00 1.00 3.00 0.0800
5.00 3.00 -2.00 0.0510
5.00 0.00 -1.00 0.0490

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            162903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12159
_reflns_number_total             15772
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    ?
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         15772
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+4.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cu2-H7A \\sim Cu2-H7B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C58(H58), C59(H59),
  C61(H61), C62(H62)
3.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C)
;
_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 0.38571(3) 0.52942(2) 0.80688(2) 0.02083(9) Uani 1 1 d . . . . .
Cu2 Cu 0.24461(3) 0.16957(3) 0.54020(2) 0.02096(9) Uani 1 1 d D . . . .
Cu3 Cu 0.45799(3) 0.14175(2) 0.28773(2) 0.02048(9) Uani 1 1 d . . . . .
O1 O 0.62024(18) 0.66293(18) 1.02047(15) 0.0337(5) Uani 1 1 d . . . . .
O2 O 0.35212(15) 0.25343(15) 0.64230(13) 0.0230(4) Uani 1 1 d . . . . .
O3 O -0.05551(16) 0.10195(18) 0.53448(15) 0.0317(5) Uani 1 1 d . . . . .
O4 O 0.32713(15) 0.13891(16) 0.30452(13) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.57260(18) -0.05619(18) 0.33097(17) 0.0356(5) Uani 1 1 d . . . . .
O6 O 0.65602(15) 0.39183(15) 0.25299(13) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.25905(17) 0.02837(17) 0.54581(16) 0.0305(5) Uani 1 1 d G . . . .
H7A H 0.203977 -0.024532 0.535891 0.046 Uiso 1 1 d DG U . . .
H7B H 0.298896 0.029585 0.589874 0.046 Uiso 1 1 d DG U . . .
N1 N 0.47789(19) 0.63609(18) 0.91953(16) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.4078(3) 1.0533(2) 1.13227(19) 0.0383(7) Uani 1 1 d . . . . .
N3 N 0.46381(19) 0.45914(18) 0.83566(15) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.32774(18) 0.40192(18) 0.69986(15) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.0200(3) 0.3711(4) 0.3444(3) 0.0837(17) Uani 1 1 d . . . . .
N6 N 0.11725(19) 0.14668(19) 0.58676(16) 0.0242(5) Uani 1 1 d . . . . .
N7 N 0.1064(3) 0.1752(4) 1.0048(3) 0.0805(16) Uani 1 1 d . . . . .
N8 N 0.14826(18) 0.12649(18) 0.43287(16) 0.0217(5) Uani 1 1 d . . . . .
N9 N 0.33938(18) 0.18394(18) 0.45553(16) 0.0224(5) Uani 1 1 d . . . . .
N10 N 0.8501(3) 0.3537(4) 0.5460(3) 0.0793(15) Uani 1 1 d . . . . .
N11 N 0.50715(18) 0.27543(18) 0.26645(16) 0.0216(5) Uani 1 1 d . . . . .
N12 N 0.2071(3) 0.5175(4) 0.2044(4) 0.0765(15) Uani 1 1 d . . . . .
N13 N 0.59805(18) 0.16723(18) 0.29448(16) 0.0224(5) Uani 1 1 d . . . . .
N14 N 0.45933(19) 0.01662(18) 0.30768(17) 0.0238(5) Uani 1 1 d . . . . .
N15 N 0.0251(2) -0.3858(3) 0.2424(3) 0.0504(9) Uani 1 1 d . . . . .
N16 N 0.2429(2) 0.4840(2) 0.86094(19) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.4709(2) 0.7283(2) 0.96041(19) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.3777(3) 0.7340(2) 0.9416(2) 0.0309(7) Uani 1 1 d . . . . .
H2 H 0.323353 0.678201 0.899334 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3627(3) 0.8191(3) 0.9831(2) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.297954 0.820997 0.970645 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4428(3) 0.9028(2) 1.0436(2) 0.0300(7) Uani 1 1 d . . . . .
C5 C 0.5372(3) 0.8997(2) 1.0606(2) 0.0343(7) Uani 1 1 d . . . . .
H5 H 0.591997 0.956748 1.101062 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5521(3) 0.8139(2) 1.0188(2) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.617464 0.812985 1.029722 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4240(3) 0.9879(2) 1.0913(2) 0.0335(7) Uani 1 1 d . . . . .
C8 C 0.5508(2) 0.6126(2) 0.95545(19) 0.0245(6) Uani 1 1 d . . . . .
C9 C 0.5384(2) 0.5070(2) 0.90653(18) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.5987(2) 0.4599(2) 0.92865(19) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.652340 0.493278 0.979259 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5789(2) 0.3631(3) 0.8753(2) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.617987 0.328805 0.890539 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5024(2) 0.3153(2) 0.79937(19) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.488968 0.249350 0.761808 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4467(2) 0.3683(2) 0.78118(18) 0.0213(5) Uani 1 1 d . . . . .
C14 C 0.3675(2) 0.3357(2) 0.70024(18) 0.0209(5) Uani 1 1 d . . . . .
C15 C 0.2615(2) 0.3907(2) 0.62433(19) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.1686(2) 0.3962(2) 0.6309(2) 0.0307(7) Uani 1 1 d . . . . .
H16 H 0.148145 0.402692 0.684646 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1058(3) 0.3923(3) 0.5594(3) 0.0399(8) Uani 1 1 d . . . . .
H17 H 0.042095 0.395608 0.563878 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1363(3) 0.3834(3) 0.4809(2) 0.0397(9) Uani 1 1 d . . . . .
C19 C 0.2292(3) 0.3783(2) 0.4736(2) 0.0340(7) Uani 1 1 d . . . . .
H19 H 0.249867 0.372465 0.419988 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2916(3) 0.3818(2) 0.5456(2) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.355156 0.378148 0.541140 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0714(3) 0.3784(3) 0.4054(3) 0.0576(13) Uani 1 1 d . . . . .
C22 C 0.1132(2) 0.1551(2) 0.6741(2) 0.0270(6) Uani 1 1 d . . . . .
C23 C 0.1902(2) 0.1446(3) 0.7245(2) 0.0315(7) Uani 1 1 d . . . . .
H23 H 0.242364 0.131820 0.699160 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1913(3) 0.1525(3) 0.8104(2) 0.0394(8) Uani 1 1 d . . . . .
H24 H 0.244433 0.146151 0.844072 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1145(3) 0.1697(3) 0.8472(2) 0.0428(9) Uani 1 1 d . . . . .
C26 C 0.0394(3) 0.1824(4) 0.7988(2) 0.0479(10) Uani 1 1 d . . . . .
H26 H -0.012466 0.195569 0.824536 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0391(3) 0.1761(3) 0.7134(2) 0.0390(8) Uani 1 1 d . . . . .
H27 H -0.012215 0.186204 0.681160 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1122(3) 0.1737(4) 0.9355(3) 0.0567(12) Uani 1 1 d . . . . .
C29 C 0.0331(2) 0.1207(2) 0.52682(19) 0.0242(6) Uani 1 1 d . . . . .
C30 C 0.0537(2) 0.1126(2) 0.43718(19) 0.0233(6) Uani 1 1 d . . . . .
C31 C -0.0156(2) 0.0943(3) 0.3637(2) 0.0310(7) Uani 1 1 d . . . . .
H31 H -0.083859 0.083634 0.365915 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0160(3) 0.0918(3) 0.2870(2) 0.0342(7) Uani 1 1 d . . . . .
H32 H -0.030587 0.079840 0.235909 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1159(2) 0.1069(2) 0.2841(2) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.138460 0.104459 0.231597 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1811(2) 0.1253(2) 0.36003(18) 0.0224(5) Uani 1 1 d . . . . .
C35 C 0.2926(2) 0.1513(2) 0.37304(18) 0.0210(5) Uani 1 1 d . . . . .
C36 C 0.4463(2) 0.2226(2) 0.47984(18) 0.0222(5) Uani 1 1 d . . . . .
C37 C 0.4945(2) 0.1804(3) 0.5258(2) 0.0337(7) Uani 1 1 d . . . . .
H37 H 0.455405 0.126059 0.542117 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5984(3) 0.2174(3) 0.5476(3) 0.0405(8) Uani 1 1 d . . . . .
H38 H 0.630987 0.187977 0.578333 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6564(2) 0.2981(3) 0.5245(2) 0.0366(8) Uani 1 1 d . . . . .
C40 C 0.6094(2) 0.3441(3) 0.4836(2) 0.0312(7) Uani 1 1 d . . . . .
H40 H 0.648483 0.400870 0.470251 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5047(2) 0.3069(2) 0.46226(19) 0.0252(6) Uani 1 1 d . . . . .
H41 H 0.472264 0.339364 0.435226 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7654(3) 0.3308(4) 0.5394(3) 0.0497(10) Uani 1 1 d . . . . .
C43 C 0.3728(2) -0.0693(2) 0.2990(2) 0.0244(6) Uani 1 1 d . . . . .
C44 C 0.3084(2) -0.0652(2) 0.3555(2) 0.0264(6) Uani 1 1 d . . . . .
H44 H 0.325105 -0.005093 0.403365 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2200(2) -0.1474(2) 0.3434(2) 0.0292(6) Uani 1 1 d . . . . .
H45 H 0.176634 -0.143561 0.382683 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1950(2) -0.2357(2) 0.2732(2) 0.0286(6) Uani 1 1 d . . . . .
C47 C 0.2593(3) -0.2411(2) 0.2164(2) 0.0336(7) Uani 1 1 d . . . . .
H47 H 0.242704 -0.301493 0.168909 0.040 Uiso 1 1 calc R U . . .
C48 C 0.3477(3) -0.1583(2) 0.2292(2) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.391393 -0.162242 0.190222 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1012(3) -0.3207(3) 0.2573(2) 0.0356(7) Uani 1 1 d . . . . .
C50 C 0.5499(2) 0.0116(2) 0.3175(2) 0.0261(6) Uani 1 1 d . . . . .
C51 C 0.6317(2) 0.1004(2) 0.3084(2) 0.0268(6) Uani 1 1 d . . . . .
C52 C 0.7306(3) 0.1143(3) 0.3101(3) 0.0405(9) Uani 1 1 d . . . . .
H52 H 0.754141 0.065276 0.317514 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7959(3) 0.2009(3) 0.3009(3) 0.0429(9) Uani 1 1 d . . . . .
H53 H 0.865076 0.212307 0.303122 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7600(2) 0.2715(3) 0.2883(2) 0.0339(7) Uani 1 1 d . . . . .
H54 H 0.803992 0.331995 0.283042 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6586(2) 0.2506(2) 0.28376(19) 0.0225(5) Uani 1 1 d . . . . .
C56 C 0.6035(2) 0.3132(2) 0.26616(17) 0.0202(5) Uani 1 1 d . . . . .
C57 C 0.4450(2) 0.3273(2) 0.25667(19) 0.0222(5) Uani 1 1 d . . . . .
C58 C 0.3561(2) 0.2792(2) 0.1920(2) 0.0281(6) Uani 1 1 d . . . . .
H58 H 0.338587 0.212239 0.154647 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2930(3) 0.3276(3) 0.1815(2) 0.0350(7) Uani 1 1 d . . . . .
H59 H 0.233057 0.294605 0.136442 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3180(3) 0.4251(3) 0.2374(3) 0.0346(7) Uani 1 1 d . . . . .
C61 C 0.4044(3) 0.4733(2) 0.3038(2) 0.0311(7) Uani 1 1 d . . . . .
H61 H 0.420164 0.539320 0.342418 0.037 Uiso 1 1 calc R U . . .
C62 C 0.4682(2) 0.4244(2) 0.3136(2) 0.0255(6) Uani 1 1 d . . . . .
H62 H 0.527653 0.457190 0.359136 0.031 Uiso 1 1 calc R U . . .
C63 C 0.2552(3) 0.4772(3) 0.2215(3) 0.0494(10) Uani 1 1 d . . . . .
C64 C 0.1858(3) 0.4641(3) 0.9014(2) 0.0405(8) Uani 1 1 d . . . . .
C65 C 0.1142(4) 0.4396(5) 0.9561(3) 0.0800(19) Uani 1 1 d . . . . .
H65A H 0.045085 0.416963 0.922481 0.120 Uiso 1 1 calc R U . . .
H65B H 0.128834 0.499345 1.007054 0.120 Uiso 1 1 calc R U . . .
H65C H 0.120494 0.386043 0.975352 0.120 Uiso 1 1 calc R U . . .
N17 N 0.1051(5) 0.7004(8) 1.0157(4) 0.161(4) Uani 1 1 d . . . . .
C66 C 0.0783(4) 0.6790(6) 0.9449(4) 0.089(2) Uani 1 1 d . . . . .
C67 C 0.0450(6) 0.6515(6) 0.8527(4) 0.119(3) Uani 1 1 d . . . . .
H67A H 0.063849 0.712254 0.837087 0.178 Uiso 1 1 calc R U . . .
H67B H -0.028747 0.615037 0.835611 0.178 Uiso 1 1 calc R U . . .
H67C H 0.076940 0.608537 0.822225 0.178 Uiso 1 1 calc R U . . .
N18 N 0.1791(5) -0.0597(5) -0.1030(4) 0.1015(19) Uani 1 1 d . . . . .
C68 C 0.1681(5) -0.0426(5) -0.0341(4) 0.0756(16) Uani 1 1 d . . . . .
C69 C 0.1528(5) -0.0200(6) 0.0543(4) 0.087(2) Uani 1 1 d . . . . .
H69A H 0.087907 -0.013437 0.054902 0.130 Uiso 1 1 calc R U . . .
H69B H 0.207711 0.043072 0.092371 0.130 Uiso 1 1 calc R U . . .
H69C H 0.152589 -0.074465 0.075306 0.130 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 O6 1.952(2) 2_666 ?
Cu1 N1 2.022(2) . ?
Cu1 N3 1.911(2) . ?
Cu1 N4 2.036(2) . ?
Cu1 N16 2.296(3) . ?
Cu2 O2 1.927(2) . ?
Cu2 O7 2.247(2) . ?
Cu2 N6 2.025(3) . ?
Cu2 N8 1.919(2) . ?
Cu2 N9 2.056(2) . ?
Cu3 O4 1.930(2) . ?
Cu3 N2 2.414(3) 1_544 ?
Cu3 N11 2.045(2) . ?
Cu3 N13 1.912(2) . ?
Cu3 N14 2.020(2) . ?
O1 C8 1.229(4) . ?
O2 C14 1.261(3) . ?
O3 C29 1.242(4) . ?
O4 C35 1.271(3) . ?
O5 C50 1.250(4) . ?
O6 C56 1.262(3) . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8698 . ?
N1 C1 1.409(4) . ?
N1 C8 1.358(4) . ?
N2 C7 1.140(4) . ?
N3 C9 1.326(4) . ?
N3 C13 1.329(4) . ?
N4 C14 1.321(4) . ?
N4 C15 1.417(4) . ?
N5 C21 1.140(5) . ?
N6 C22 1.413(4) . ?
N6 C29 1.343(4) . ?
N7 C28 1.144(5) . ?
N8 C30 1.323(4) . ?
N8 C34 1.331(4) . ?
N9 C35 1.317(4) . ?
N9 C36 1.415(4) . ?
N10 C42 1.135(5) . ?
N11 C56 1.311(4) . ?
N11 C57 1.411(4) . ?
N12 C63 1.136(5) . ?
N13 C51 1.331(4) . ?
N13 C55 1.335(4) . ?
N14 C43 1.415(4) . ?
N14 C50 1.335(4) . ?
N15 C49 1.138(5) . ?
N16 C64 1.127(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.405(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(5) . ?
C4 C5 1.385(5) . ?
C4 C7 1.436(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.506(4) . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 C14 1.497(4) . ?
C15 C16 1.390(4) . ?
C15 C20 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 C19 1.389(6) . ?
C18 C21 1.444(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.401(4) . ?
C22 C27 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C26 1.382(6) . ?
C25 C28 1.440(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.512(4) . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(4) . ?
C34 C35 1.498(4) . ?
C36 C37 1.395(4) . ?
C36 C41 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(5) . ?
C39 C40 1.381(5) . ?
C39 C42 1.449(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C48 1.397(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C46 C47 1.390(5) . ?
C46 C49 1.443(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(5) . ?
C48 H48 0.9500 . ?
C50 C51 1.508(4) . ?
C51 C52 1.368(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C55 C56 1.502(4) . ?
C57 C58 1.391(4) . ?
C57 C62 1.397(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(5) . ?
C60 C61 1.383(5) . ?
C60 C63 1.445(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62 0.9500 . ?
C64 C65 1.463(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N17 C66 1.101(8) . ?
C66 C67 1.432(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N18 C68 1.127(7) . ?
C68 C69 1.454(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 N1 102.33(9) 2_666 . ?
O6 Cu1 N4 93.77(9) 2_666 . ?
O6 Cu1 N16 94.93(10) 2_666 . ?
N1 Cu1 N4 160.56(10) . . ?
N1 Cu1 N16 96.34(10) . . ?
N3 Cu1 O6 156.88(10) . 2_666 ?
N3 Cu1 N1 81.25(10) . . ?
N3 Cu1 N4 79.69(10) . . ?
N3 Cu1 N16 107.47(11) . . ?
N4 Cu1 N16 93.02(10) . . ?
O2 Cu2 O7 92.95(8) . . ?
O2 Cu2 N6 103.87(10) . . ?
O2 Cu2 N9 93.80(9) . . ?
N6 Cu2 O7 95.60(9) . . ?
N6 Cu2 N9 160.43(10) . . ?
N8 Cu2 O2 161.58(10) . . ?
N8 Cu2 O7 104.31(9) . . ?
N8 Cu2 N6 81.10(10) . . ?
N8 Cu2 N9 79.52(10) . . ?
N9 Cu2 O7 91.76(9) . . ?
O4 Cu3 N2 97.06(10) . 1_544 ?
O4 Cu3 N11 96.35(9) . . ?
O4 Cu3 N14 103.34(9) . . ?
N11 Cu3 N2 89.77(10) . 1_544 ?
N13 Cu3 O4 167.82(10) . . ?
N13 Cu3 N2 94.47(11) . 1_544 ?
N13 Cu3 N11 79.74(10) . . ?
N13 Cu3 N14 80.49(10) . . ?
N14 Cu3 N2 90.19(11) . 1_544 ?
N14 Cu3 N11 160.16(10) . . ?
C14 O2 Cu2 131.65(19) . . ?
C35 O4 Cu3 130.75(19) . . ?
C56 O6 Cu1 129.98(19) . 2_666 ?
Cu2 O7 H7A 118.3 . . ?
Cu2 O7 H7B 120.8 . . ?
H7A O7 H7B 104.5 . . ?
C1 N1 Cu1 125.3(2) . . ?
C8 N1 Cu1 114.29(19) . . ?
C8 N1 C1 120.4(2) . . ?
C7 N2 Cu3 129.9(3) . 1_566 ?
C9 N3 Cu1 117.8(2) . . ?
C9 N3 C13 122.7(3) . . ?
C13 N3 Cu1 119.28(19) . . ?
C14 N4 Cu1 115.08(19) . . ?
C14 N4 C15 121.3(2) . . ?
C15 N4 Cu1 122.86(18) . . ?
C22 N6 Cu2 124.7(2) . . ?
C29 N6 Cu2 114.4(2) . . ?
C29 N6 C22 120.9(3) . . ?
C30 N8 Cu2 117.6(2) . . ?
C30 N8 C34 122.6(3) . . ?
C34 N8 Cu2 119.11(19) . . ?
C35 N9 Cu2 114.44(19) . . ?
C35 N9 C36 120.5(2) . . ?
C36 N9 Cu2 125.05(19) . . ?
C56 N11 Cu3 115.10(18) . . ?
C56 N11 C57 121.2(2) . . ?
C57 N11 Cu3 123.67(19) . . ?
C51 N13 Cu3 118.8(2) . . ?
C51 N13 C55 122.1(3) . . ?
C55 N13 Cu3 119.06(19) . . ?
C43 N14 Cu3 125.58(19) . . ?
C50 N14 Cu3 115.01(19) . . ?
C50 N14 C43 118.7(2) . . ?
C64 N16 Cu1 166.5(3) . . ?
C2 C1 N1 117.6(3) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 N1 123.9(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C7 119.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C7 121.2(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
N2 C7 C4 176.5(4) . . ?
O1 C8 N1 129.7(3) . . ?
O1 C8 C9 118.5(3) . . ?
N1 C8 C9 111.8(2) . . ?
N3 C9 C8 114.6(3) . . ?
N3 C9 C10 119.8(3) . . ?
C10 C9 C8 125.6(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 H12 121.5 . . ?
N3 C13 C12 121.0(3) . . ?
N3 C13 C14 112.8(2) . . ?
C12 C13 C14 126.2(3) . . ?
O2 C14 N4 130.1(3) . . ?
O2 C14 C13 116.7(2) . . ?
N4 C14 C13 113.1(2) . . ?
C16 C15 N4 119.3(3) . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 N4 120.8(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C21 120.5(4) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 C21 118.9(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
N5 C21 C18 177.6(6) . . ?
C23 C22 N6 117.9(3) . . ?
C27 C22 N6 123.9(3) . . ?
C27 C22 C23 118.2(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C28 120.4(4) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C28 119.7(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
N7 C28 C25 177.4(5) . . ?
O3 C29 N6 130.0(3) . . ?
O3 C29 C30 117.7(3) . . ?
N6 C29 C30 112.3(2) . . ?
N8 C30 C29 114.2(2) . . ?
N8 C30 C31 119.9(3) . . ?
C31 C30 C29 126.0(3) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33 121.1 . . ?
N8 C34 C33 120.6(3) . . ?
N8 C34 C35 112.9(2) . . ?
C33 C34 C35 126.5(3) . . ?
O4 C35 N9 130.3(3) . . ?
O4 C35 C34 116.4(2) . . ?
N9 C35 C34 113.4(2) . . ?
C37 C36 N9 120.6(3) . . ?
C41 C36 N9 120.3(3) . . ?
C41 C36 C37 119.0(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C42 120.4(3) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 C42 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
N10 C42 C39 176.1(5) . . ?
C44 C43 N14 121.1(3) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 N14 119.8(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.1(3) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C49 120.5(3) . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 C49 119.6(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
N15 C49 C46 176.6(4) . . ?
O5 C50 N14 128.5(3) . . ?
O5 C50 C51 118.7(3) . . ?
N14 C50 C51 112.7(2) . . ?
N13 C51 C50 112.9(3) . . ?
N13 C51 C52 120.3(3) . . ?
C52 C51 C50 126.7(3) . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(3) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.9(3) . . ?
C55 C54 H54 121.1 . . ?
N13 C55 C54 120.6(3) . . ?
N13 C55 C56 112.8(2) . . ?
C54 C55 C56 126.6(3) . . ?
O6 C56 N11 130.8(3) . . ?
O6 C56 C55 115.9(2) . . ?
N11 C56 C55 113.3(2) . . ?
C58 C57 N11 119.5(3) . . ?
C58 C57 C62 119.2(3) . . ?
C62 C57 N11 121.2(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(3) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C63 118.6(4) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 C63 120.5(4) . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
N12 C63 C60 176.1(5) . . ?
N16 C64 C65 178.3(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N17 C66 C67 179.2(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N18 C68 C69 179.1(8) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O6 C56 N11 -21.3(5) 2_666 . . . ?
Cu1 O6 C56 C55 158.03(19) 2_666 . . . ?
Cu1 N1 C1 C2 23.4(4) . . . . ?
Cu1 N1 C1 C6 -156.8(2) . . . . ?
Cu1 N1 C8 O1 176.2(3) . . . . ?
Cu1 N1 C8 C9 -5.8(3) . . . . ?
Cu1 N3 C9 C8 0.1(3) . . . . ?
Cu1 N3 C9 C10 -178.3(2) . . . . ?
Cu1 N3 C13 C12 179.4(2) . . . . ?
Cu1 N3 C13 C14 2.3(3) . . . . ?
Cu1 N4 C14 O2 -175.5(2) . . . . ?
Cu1 N4 C14 C13 1.0(3) . . . . ?
Cu1 N4 C15 C16 -61.6(3) . . . . ?
Cu1 N4 C15 C20 113.6(3) . . . . ?
Cu2 O2 C14 N4 -17.0(5) . . . . ?
Cu2 O2 C14 C13 166.55(19) . . . . ?
Cu2 N6 C22 C23 -22.8(4) . . . . ?
Cu2 N6 C22 C27 155.3(3) . . . . ?
Cu2 N6 C29 O3 -179.8(3) . . . . ?
Cu2 N6 C29 C30 1.1(3) . . . . ?
Cu2 N8 C30 C29 -7.3(3) . . . . ?
Cu2 N8 C30 C31 171.7(2) . . . . ?
Cu2 N8 C34 C33 -171.9(2) . . . . ?
Cu2 N8 C34 C35 4.8(3) . . . . ?
Cu2 N9 C35 O4 -171.1(2) . . . . ?
Cu2 N9 C35 C34 8.8(3) . . . . ?
Cu2 N9 C36 C37 56.0(4) . . . . ?
Cu2 N9 C36 C41 -120.5(3) . . . . ?
Cu3 O4 C35 N9 10.9(5) . . . . ?
Cu3 O4 C35 C34 -169.01(18) . . . . ?
Cu3 N11 C56 O6 178.0(2) . . . . ?
Cu3 N11 C56 C55 -1.3(3) . . . . ?
Cu3 N11 C57 C58 -56.7(3) . . . . ?
Cu3 N11 C57 C62 119.9(3) . . . . ?
Cu3 N13 C51 C50 -0.3(4) . . . . ?
Cu3 N13 C51 C52 177.4(3) . . . . ?
Cu3 N13 C55 C54 179.9(2) . . . . ?
Cu3 N13 C55 C56 -0.7(3) . . . . ?
Cu3 N14 C43 C44 -67.0(4) . . . . ?
Cu3 N14 C43 C48 108.8(3) . . . . ?
Cu3 N14 C50 O5 179.5(3) . . . . ?
Cu3 N14 C50 C51 -1.9(3) . . . . ?
O1 C8 C9 N3 -177.9(3) . . . . ?
O1 C8 C9 C10 0.5(5) . . . . ?
O3 C29 C30 N8 -175.4(3) . . . . ?
O3 C29 C30 C31 5.8(5) . . . . ?
O5 C50 C51 N13 -179.8(3) . . . . ?
O5 C50 C51 C52 2.7(5) . . . . ?
N1 C1 C2 C3 175.7(3) . . . . ?
N1 C1 C6 C5 -175.8(3) . . . . ?
N1 C8 C9 N3 3.8(4) . . . . ?
N1 C8 C9 C10 -177.8(3) . . . . ?
N3 C9 C10 C11 0.0(5) . . . . ?
N3 C13 C14 O2 175.0(2) . . . . ?
N3 C13 C14 N4 -2.1(4) . . . . ?
N4 C15 C16 C17 175.6(3) . . . . ?
N4 C15 C20 C19 -175.2(3) . . . . ?
N6 C22 C23 C24 179.6(3) . . . . ?
N6 C22 C27 C26 179.4(4) . . . . ?
N6 C29 C30 N8 3.8(4) . . . . ?
N6 C29 C30 C31 -175.1(3) . . . . ?
N8 C30 C31 C32 -0.6(5) . . . . ?
N8 C34 C35 O4 171.0(2) . . . . ?
N8 C34 C35 N9 -8.9(4) . . . . ?
N9 C36 C37 C38 178.7(3) . . . . ?
N9 C36 C41 C40 -178.3(3) . . . . ?
N11 C57 C58 C59 179.2(3) . . . . ?
N11 C57 C62 C61 -178.6(3) . . . . ?
N13 C51 C52 C53 2.7(6) . . . . ?
N13 C55 C56 O6 -178.1(2) . . . . ?
N13 C55 C56 N11 1.3(4) . . . . ?
N14 C43 C44 C45 175.5(3) . . . . ?
N14 C43 C48 C47 -175.5(3) . . . . ?
N14 C50 C51 N13 1.4(4) . . . . ?
N14 C50 C51 C52 -176.1(4) . . . . ?
C1 N1 C8 O1 -3.8(5) . . . . ?
C1 N1 C8 C9 174.3(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C1 C6 C5 4.0(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C7 -175.1(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C6 C1 C2 C3 -4.2(5) . . . . ?
C7 C4 C5 C6 175.0(3) . . . . ?
C8 N1 C1 C2 -156.6(3) . . . . ?
C8 N1 C1 C6 23.2(4) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 N3 C13 C12 4.7(4) . . . . ?
C9 N3 C13 C14 -172.4(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 N3 -2.3(4) . . . . ?
C11 C12 C13 C14 174.4(3) . . . . ?
C12 C13 C14 O2 -2.0(4) . . . . ?
C12 C13 C14 N4 -179.0(3) . . . . ?
C13 N3 C9 C8 174.9(3) . . . . ?
C13 N3 C9 C10 -3.5(4) . . . . ?
C14 N4 C15 C16 128.6(3) . . . . ?
C14 N4 C15 C20 -56.2(4) . . . . ?
C15 N4 C14 O2 -5.0(5) . . . . ?
C15 N4 C14 C13 171.6(2) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C21 179.5(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
C21 C18 C19 C20 -179.2(3) . . . . ?
C22 N6 C29 O3 1.0(5) . . . . ?
C22 N6 C29 C30 -178.1(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C23 C24 C25 C26 -2.3(6) . . . . ?
C23 C24 C25 C28 177.2(4) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 C26 C27 C22 1.2(7) . . . . ?
C27 C22 C23 C24 1.5(5) . . . . ?
C28 C25 C26 C27 -178.2(4) . . . . ?
C29 N6 C22 C23 156.3(3) . . . . ?
C29 N6 C22 C27 -25.6(5) . . . . ?
C29 C30 C31 C32 178.3(3) . . . . ?
C30 N8 C34 C33 -1.6(4) . . . . ?
C30 N8 C34 C35 175.2(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 N8 1.4(5) . . . . ?
C32 C33 C34 C35 -174.9(3) . . . . ?
C33 C34 C35 O4 -12.5(4) . . . . ?
C33 C34 C35 N9 167.6(3) . . . . ?
C34 N8 C30 C29 -177.8(3) . . . . ?
C34 N8 C30 C31 1.1(4) . . . . ?
C35 N9 C36 C37 -122.3(3) . . . . ?
C35 N9 C36 C41 61.1(4) . . . . ?
C36 N9 C35 O4 7.4(5) . . . . ?
C36 N9 C35 C34 -172.6(2) . . . . ?
C36 C37 C38 C39 0.6(6) . . . . ?
C37 C36 C41 C40 5.1(5) . . . . ?
C37 C38 C39 C40 3.2(6) . . . . ?
C37 C38 C39 C42 -173.8(4) . . . . ?
C38 C39 C40 C41 -2.9(5) . . . . ?
C39 C40 C41 C36 -1.3(5) . . . . ?
C41 C36 C37 C38 -4.8(5) . . . . ?
C42 C39 C40 C41 174.1(4) . . . . ?
C43 N14 C50 O5 -9.7(5) . . . . ?
C43 N14 C50 C51 168.9(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C44 C43 C48 C47 0.4(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C44 C45 C46 C49 -177.4(3) . . . . ?
C45 C46 C47 C48 -0.7(5) . . . . ?
C46 C47 C48 C43 0.1(5) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
C49 C46 C47 C48 177.4(3) . . . . ?
C50 N14 C43 C44 123.3(3) . . . . ?
C50 N14 C43 C48 -60.8(4) . . . . ?
C50 C51 C52 C53 -179.9(4) . . . . ?
C51 N13 C55 C54 -1.1(5) . . . . ?
C51 N13 C55 C56 178.2(3) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C52 C53 C54 C55 -1.3(6) . . . . ?
C53 C54 C55 N13 2.5(5) . . . . ?
C53 C54 C55 C56 -176.7(3) . . . . ?
C54 C55 C56 O6 1.2(4) . . . . ?
C54 C55 C56 N11 -179.4(3) . . . . ?
C55 N13 C51 C50 -179.3(3) . . . . ?
C55 N13 C51 C52 -1.6(5) . . . . ?
C56 N11 C57 C58 126.3(3) . . . . ?
C56 N11 C57 C62 -57.0(4) . . . . ?
C57 N11 C56 O6 -4.8(5) . . . . ?
C57 N11 C56 C55 175.9(2) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C58 C57 C62 C61 -1.9(4) . . . . ?
C58 C59 C60 C61 -0.8(5) . . . . ?
C58 C59 C60 C63 175.5(3) . . . . ?
C59 C60 C61 C62 1.3(5) . . . . ?
C60 C61 C62 C57 0.0(5) . . . . ?
C62 C57 C58 C59 2.5(5) . . . . ?
C63 C60 C61 C62 -174.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
