#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:04 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248025
loop_
_publ_author_name
'Kim, Gyeongmin'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Construction and catalytic effects of solvent- and metal(ii)-dependent
 products: the process of transformation of 0D structures into 3D
 structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_page_last               925
_journal_paper_doi               10.1039/D3CE01298K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C82 H84 Cu3 N14 O26'
_chemical_formula_weight         1872.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.855(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1949(18)
_cell_length_b                   18.9263(18)
_cell_length_c                   22.497(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.27
_cell_volume                     8681.1(14)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            439125
_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         26.000
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         17054
_refine_ls_number_restraints     1219
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1061
_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)+(0.1158P)²+58.7804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9716
_reflns_number_total             17054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01298k2.cif
_cod_data_source_block           Cu_cage
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248022--7248026.cif.
;
_cod_original_cell_volume        8681.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248025
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N2 N 0.3399(5) 0.8921(6) 0.7136(7) 0.103(4) Uani 1 1 d . U . . .
N3 N 0.3047(4) 0.4993(6) 0.6131(5) 0.085(3) Uani 1 1 d . U . . .
O6 O 0.3674(7) 0.9338(7) 0.7529(6) 0.193(7) Uani 1 1 d . U . . .
C1A C 0.3857(4) 0.6727(5) 0.7067(4) 0.056(2) Uani 1 1 d . U . . .
H1A H 0.351096 0.650576 0.719100 0.067 Uiso 1 1 calc R U . . .
C9A C 0.5756(4) 0.5877(5) 0.7595(4) 0.054(2) Uani 1 1 d . U . . .
H9A H 0.618628 0.568610 0.772426 0.065 Uiso 1 1 calc R U . . .
C12A C 0.6732(4) 0.6548(5) 0.7153(4) 0.058(2) Uani 1 1 d . U . . .
H12A H 0.670773 0.607151 0.696591 0.070 Uiso 1 1 calc R U . . .
H12B H 0.694271 0.650545 0.760209 0.070 Uiso 1 1 calc R U . . .
C13A C 0.7117(4) 0.7027(5) 0.6867(4) 0.058(2) Uani 1 1 d . U . . .
H13A H 0.757300 0.684931 0.695664 0.070 Uiso 1 1 calc R U . . .
H13B H 0.713196 0.750153 0.705554 0.070 Uiso 1 1 calc R U . . .
C14A C 0.3625(4) 0.5581(4) 0.4486(4) 0.053(2) Uani 1 1 d . U . . .
H14A H 0.328233 0.539905 0.415638 0.063 Uiso 1 1 calc R U . . .
C16A C 0.3981(4) 0.6051(5) 0.5475(4) 0.055(2) Uani 1 1 d . U . . .
H16A H 0.388587 0.619240 0.584692 0.066 Uiso 1 1 calc R U . . .
C17A C 0.4597(4) 0.6123(4) 0.5424(4) 0.055(2) Uani 1 1 d . U . . .
H17A H 0.492738 0.631414 0.575992 0.066 Uiso 1 1 calc R U . . .
C20A C 0.4380(4) 0.5423(5) 0.3841(4) 0.061(2) Uani 1 1 d . U . . .
H20A H 0.404082 0.523331 0.351244 0.073 Uiso 1 1 calc R U . . .
C21A C 0.4996(4) 0.5504(5) 0.3779(4) 0.064(2) Uani 1 1 d . U . . .
H21A H 0.508296 0.536165 0.340446 0.077 Uiso 1 1 calc R U . . .
C22A C 0.5515(4) 0.5795(5) 0.4258(4) 0.056(2) Uani 1 1 d . U . . .
H22A H 0.593580 0.586179 0.419513 0.067 Uiso 1 1 calc R U . . .
C25A C 0.6516(4) 0.6341(5) 0.5258(4) 0.057(2) Uani 1 1 d . U . . .
H25A H 0.652476 0.676056 0.499707 0.068 Uiso 1 1 calc R U . . .
H25B H 0.665563 0.592549 0.505903 0.068 Uiso 1 1 calc R U . . .
C26A C 0.6970(4) 0.6448(5) 0.5880(4) 0.059(2) Uani 1 1 d . U . . .
H26A H 0.694011 0.603449 0.614034 0.071 Uiso 1 1 calc R U . . .
H26B H 0.742401 0.646978 0.584257 0.071 Uiso 1 1 calc R U . . .
C27A C 0.3988(5) 0.9357(8) 0.5234(6) 0.092(3) Uani 1 1 d . U . . .
H27A H 0.370152 0.973594 0.525576 0.110 Uiso 1 1 calc R U . . .
C29A C 0.4136(4) 0.8220(7) 0.4925(5) 0.077(3) Uani 1 1 d . U . . .
H29A H 0.394951 0.779945 0.471903 0.093 Uiso 1 1 calc R U . . .
C30A C 0.4796(4) 0.8238(6) 0.5202(5) 0.065(2) Uani 1 1 d . U . . .
H30A H 0.506295 0.783842 0.519037 0.078 Uiso 1 1 calc R U . . .
C33A C 0.4906(6) 1.0081(8) 0.5819(7) 0.105(4) Uani 1 1 d . U . . .
H33A H 0.462107 1.047057 0.580984 0.126 Uiso 1 1 calc R U . . .
C34A C 0.5565(6) 1.0138(7) 0.6117(6) 0.102(4) Uani 1 1 d . U . . .
H34A H 0.573574 1.055895 0.633188 0.122 Uiso 1 1 calc R U . . .
C35A C 0.5989(5) 0.9551(5) 0.6099(5) 0.077(3) Uani 1 1 d . U . . .
H35A H 0.644363 0.959081 0.630291 0.093 Uiso 1 1 calc R U . . .
C38A C 0.6804(4) 0.8389(5) 0.6079(5) 0.057(2) Uani 1 1 d . U . . .
H38A H 0.685380 0.844474 0.652674 0.069 Uiso 1 1 calc R U . . .
H38B H 0.701924 0.879329 0.593472 0.069 Uiso 1 1 calc R U . . .
C39A C 0.7103(4) 0.7703(4) 0.5953(4) 0.054(2) Uani 1 1 d . U . . .
H39A H 0.702771 0.764898 0.550124 0.065 Uiso 1 1 calc R U . . .
H39B H 0.758261 0.772181 0.614259 0.065 Uiso 1 1 calc R U . . .
C1B C 0.1829(4) 0.8820(5) 0.6235(4) 0.058(2) Uani 1 1 d . U . . .
H1B H 0.220014 0.912084 0.635541 0.070 Uiso 1 1 calc R U . . .
C9B C -0.0072(4) 0.9674(5) 0.5739(4) 0.059(2) Uani 1 1 d . U . . .
H9B H -0.049974 0.987257 0.562430 0.071 Uiso 1 1 calc R U . . .
C14B C 0.1447(4) 0.5357(4) 0.5555(4) 0.054(2) Uani 1 1 d . U . . .
H14B H 0.175287 0.501615 0.577312 0.064 Uiso 1 1 calc R U . . .
C16B C 0.1187(4) 0.6267(4) 0.4848(4) 0.053(2) Uani 1 1 d . U . . .
H16B H 0.131373 0.657806 0.457002 0.063 Uiso 1 1 calc R U . . .
C17B C 0.0571(4) 0.6314(4) 0.4917(4) 0.052(2) Uani 1 1 d . U . . .
H17B H 0.027441 0.665347 0.468401 0.063 Uiso 1 1 calc R U . . .
C20B C 0.0666(5) 0.4925(5) 0.6106(5) 0.067(2) Uani 1 1 d . U . . .
H20B H 0.097529 0.459170 0.633068 0.081 Uiso 1 1 calc R U . . .
C21B C 0.0055(5) 0.4976(6) 0.6203(5) 0.073(3) Uani 1 1 d . U . . .
H21B H -0.005436 0.467904 0.650055 0.088 Uiso 1 1 calc R U . . .
C22B C -0.0414(5) 0.5467(5) 0.5866(5) 0.068(2) Uani 1 1 d . U . . .
H22B H -0.083455 0.549525 0.593869 0.081 Uiso 1 1 calc R U . . .
C27B C 0.1683(5) 0.7824(6) 0.3819(5) 0.067(3) Uani 1 1 d . U . . .
H27B H 0.202247 0.762609 0.367038 0.081 Uiso 1 1 calc R U . . .
C29B C 0.1348(4) 0.8618(6) 0.4475(5) 0.070(3) Uani 1 1 d . U . . .
H29B H 0.145304 0.897569 0.478213 0.084 Uiso 1 1 calc R U . . .
C30B C 0.0719(4) 0.8365(5) 0.4274(4) 0.063(2) Uani 1 1 d . U . . .
H30B H 0.039326 0.855879 0.444464 0.076 Uiso 1 1 calc R U . . .
C33B C 0.0916(5) 0.6978(6) 0.3178(5) 0.077(3) Uani 1 1 d . U . . .
H33B H 0.125608 0.678688 0.302617 0.092 Uiso 1 1 calc R U . . .
C34B C 0.0301(6) 0.6708(5) 0.2992(5) 0.074(3) Uani 1 1 d . U . . .
H34B H 0.021642 0.631137 0.272235 0.089 Uiso 1 1 calc R U . . .
C35B C -0.0223(5) 0.7011(5) 0.3196(5) 0.065(2) Uani 1 1 d . U . . .
H35B H -0.065603 0.683369 0.303943 0.077 Uiso 1 1 calc R U . . .
O3D O 0.0976(9) 0.8429(10) 0.7633(8) 0.234(8) Uani 1 1 d D U . . .
C1E C 0.3714(6) 0.6761(6) 0.2602(7) 0.153(6) Uani 1 1 d G U . . .
H1E H 0.403621 0.712248 0.265444 0.184 Uiso 1 1 calc R U . . .
C2E C 0.3296(8) 0.6742(6) 0.2982(5) 0.149(6) Uani 1 1 d G U . . .
H2E H 0.333201 0.708955 0.329406 0.179 Uiso 1 1 calc R U . . .
C3E C 0.2825(6) 0.6214(8) 0.2905(6) 0.137(5) Uani 1 1 d G U . . .
H3E H 0.253899 0.620024 0.316491 0.164 Uiso 1 1 calc R U . . .
C4E C 0.2772(6) 0.5705(6) 0.2449(7) 0.157(7) Uani 1 1 d G U . . .
H4E H 0.245017 0.534386 0.239615 0.188 Uiso 1 1 calc R U . . .
C5E C 0.3190(8) 0.5724(7) 0.2069(5) 0.154(7) Uani 1 1 d G U . . .
H5E H 0.315437 0.537678 0.175653 0.185 Uiso 1 1 calc R U . . .
C6E C 0.3661(6) 0.6253(9) 0.2145(6) 0.160(6) Uani 1 1 d G U . . .
H6E H 0.394739 0.626608 0.188566 0.192 Uiso 1 1 calc R U . . .
C1F C -0.0808(5) 0.6675(9) 0.6956(7) 0.090(6) Uani 0.475(8) 1 d G U P A 1
H1F H -0.123161 0.688166 0.681916 0.108 Uiso 0.475(8) 1 calc R U P A 1
C2F C -0.0271(7) 0.7010(7) 0.6839(7) 0.085(6) Uani 0.475(8) 1 d G U P A 1
H2F H -0.032745 0.744665 0.662233 0.101 Uiso 0.475(8) 1 calc R U P A 1
C3F C 0.0348(6) 0.6708(8) 0.7040(7) 0.076(5) Uani 0.475(8) 1 d G U P A 1
H3F H 0.071547 0.693720 0.696024 0.091 Uiso 0.475(8) 1 calc R U P A 1
C4F C 0.0431(6) 0.6070(9) 0.7358(7) 0.096(6) Uani 0.475(8) 1 d G U P A 1
H4F H 0.085424 0.586275 0.749497 0.116 Uiso 0.475(8) 1 calc R U P A 1
C5F C -0.0106(9) 0.5734(8) 0.7475(7) 0.106(6) Uani 0.475(8) 1 d G U P A 1
H5F H -0.004991 0.529775 0.769181 0.128 Uiso 0.475(8) 1 calc R U P A 1
C6F C -0.0726(7) 0.6037(9) 0.7274(8) 0.097(6) Uani 0.475(8) 1 d G U P A 1
H6F H -0.109284 0.580720 0.735391 0.116 Uiso 0.475(8) 1 calc R U P A 1
C1G C 0.0670(12) 0.6076(11) 0.8118(9) 0.144(7) Uani 0.525(8) 1 d G U P A 2
H1G H 0.059198 0.574109 0.779109 0.173 Uiso 0.525(8) 1 calc R U P A 2
C2G C 0.0173(9) 0.6532(13) 0.8167(9) 0.158(9) Uani 0.525(8) 1 d G U P A 2
H2G H -0.024544 0.650863 0.787376 0.190 Uiso 0.525(8) 1 calc R U P A 2
C3G C 0.0287(10) 0.7022(11) 0.8645(10) 0.119(7) Uani 0.525(8) 1 d G U P A 2
H3G H -0.005321 0.733325 0.867842 0.143 Uiso 0.525(8) 1 calc R U P A 2
C4G C 0.0898(12) 0.7056(11) 0.9074(8) 0.128(8) Uani 0.525(8) 1 d G U P A 2
H4G H 0.097644 0.739032 0.940041 0.154 Uiso 0.525(8) 1 calc R U P A 2
C5G C 0.1396(9) 0.6600(14) 0.9025(9) 0.161(9) Uani 0.525(8) 1 d G U P A 2
H5G H 0.181387 0.662278 0.931774 0.194 Uiso 0.525(8) 1 calc R U P A 2
C6G C 0.1282(11) 0.6110(11) 0.8547(11) 0.165(9) Uani 0.525(8) 1 d G U P A 2
H6G H 0.162166 0.579816 0.851309 0.198 Uiso 0.525(8) 1 calc R U P A 2
Cu1 Cu 0.28185(5) 0.77112(7) 0.65214(6) 0.0662(4) Uani 1 1 d . U . . .
Cu2 Cu 0.25517(5) 0.57605(6) 0.50755(5) 0.0561(3) Uani 1 1 d . U . . .
Cu3 Cu 0.27683(6) 0.86826(10) 0.45600(7) 0.0923(5) Uani 1 1 d . U . . .
O4 O 0.3091(5) 0.8369(6) 0.7279(5) 0.114(3) Uani 1 1 d . U . . .
O5 O 0.3394(4) 0.8993(5) 0.6568(5) 0.109(3) Uani 1 1 d . U . . .
O7 O 0.2904(4) 0.5592(4) 0.5991(4) 0.086(2) Uani 1 1 d . U . . .
O8 O 0.3352(6) 0.4848(6) 0.6657(5) 0.150(4) Uani 1 1 d . U . . .
O9 O 0.2866(3) 0.4482(5) 0.5766(4) 0.090(2) Uani 1 1 d . U . . .
N2A N 0.3725(3) 0.7305(4) 0.6742(3) 0.0522(16) Uani 1 1 d . U . . .
C3A C 0.4208(4) 0.7644(5) 0.6542(4) 0.053(2) Uani 1 1 d . U . . .
H3AA H 0.410960 0.806372 0.630213 0.063 Uiso 1 1 calc R U . . .
C4A C 0.4828(4) 0.7370(4) 0.6692(4) 0.0477(18) Uani 1 1 d . U . . .
H4AA H 0.515472 0.759736 0.654329 0.057 Uiso 1 1 calc R U . . .
C5A C 0.4997(3) 0.6765(4) 0.7057(4) 0.0426(17) Uani 1 1 d . U . . .
C6A C 0.4489(4) 0.6408(4) 0.7246(4) 0.0464(18) Uani 1 1 d . U . . .
C7A C 0.4624(4) 0.5801(5) 0.7600(4) 0.056(2) Uani 1 1 d . U . . .
H7AA H 0.428614 0.556522 0.772501 0.067 Uiso 1 1 calc R U . . .
C8A C 0.5248(5) 0.5548(5) 0.7767(4) 0.062(2) Uani 1 1 d . U . . .
H8AA H 0.533933 0.513066 0.801025 0.074 Uiso 1 1 calc R U . . .
C10A C 0.5641(4) 0.6475(4) 0.7242(4) 0.0459(18) Uani 1 1 d . U . . .
O11A O 0.6088(2) 0.6841(3) 0.7047(3) 0.0536(14) Uani 1 1 d . U . . .
N15A N 0.3479(3) 0.5773(3) 0.4994(3) 0.0504(16) Uani 1 1 d . U . . .
C18A C 0.4760(4) 0.5922(4) 0.4886(4) 0.0477(18) Uani 1 1 d . U . . .
C19A C 0.4252(4) 0.5625(4) 0.4401(4) 0.0505(19) Uani 1 1 d . U . . .
C23A C 0.5405(4) 0.5976(4) 0.4807(4) 0.0508(19) Uani 1 1 d . U . . .
O24A O 0.5863(3) 0.6233(3) 0.5310(3) 0.0583(15) Uani 1 1 d . U . . .
N28A N 0.3731(4) 0.8790(6) 0.4932(5) 0.087(3) Uani 1 1 d . U . . .
C31A C 0.5074(4) 0.8866(5) 0.5508(4) 0.059(2) Uani 1 1 d . U . . .
C32A C 0.4660(5) 0.9446(6) 0.5528(5) 0.075(3) Uani 1 1 d . U . . .
C36A C 0.5757(4) 0.8936(5) 0.5797(5) 0.061(2) Uani 1 1 d . U . . .
O37A O 0.6122(2) 0.8358(3) 0.5745(3) 0.0583(15) Uani 1 1 d . U . . .
N40A N 0.6839(3) 0.7087(4) 0.6190(3) 0.0495(16) Uani 1 1 d . U . . .
N2B N 0.1921(3) 0.8122(4) 0.6232(4) 0.065(2) Uani 1 1 d . U . . .
C3B C 0.1389(4) 0.7690(5) 0.6038(5) 0.069(3) Uani 1 1 d . U . . .
H3BA H 0.146040 0.719478 0.603179 0.082 Uiso 1 1 calc R U . . .
C4B C 0.0760(4) 0.7935(5) 0.5852(5) 0.063(2) Uani 1 1 d . U . . .
H4BA H 0.040459 0.761693 0.570481 0.076 Uiso 1 1 calc R U . . .
C5B C 0.0646(4) 0.8670(5) 0.5881(4) 0.0516(19) Uani 1 1 d . U . . .
C6B C 0.1196(4) 0.9125(5) 0.6063(4) 0.053(2) Uani 1 1 d . U . . .
C7B C 0.1100(4) 0.9856(5) 0.6092(4) 0.063(2) Uani 1 1 d . U . . .
H7BA H 0.146602 1.016240 0.622499 0.076 Uiso 1 1 calc R U . . .
C8B C 0.0487(4) 1.0121(5) 0.5929(5) 0.068(3) Uani 1 1 d . U . . .
H8BA H 0.042721 1.061799 0.594124 0.082 Uiso 1 1 calc R U . . .
C10B C 0.0008(4) 0.8971(5) 0.5724(4) 0.053(2) Uani 1 1 d . U . . .
O11B O -0.0483(3) 0.8482(3) 0.5556(3) 0.0662(17) Uani 1 1 d . U . . .
C12B C -0.1136(4) 0.8728(5) 0.5308(5) 0.059(2) Uani 1 1 d . U . . .
H12C H -0.116382 0.902307 0.493881 0.071 Uiso 1 1 calc R U . . .
H12D H -0.127025 0.901924 0.561859 0.071 Uiso 1 1 calc R U . . .
C13B C -0.1577(4) 0.8104(5) 0.5138(4) 0.059(2) Uani 1 1 d . U . . .
H13C H -0.155511 0.782629 0.551591 0.071 Uiso 1 1 calc R U . . .
H13D H -0.203372 0.827281 0.497380 0.071 Uiso 1 1 calc R U . . .
N15B N 0.1639(3) 0.5771(3) 0.5175(3) 0.0478(16) Uani 1 1 d . U . . .
C18B C 0.0370(4) 0.5872(4) 0.5325(4) 0.0484(18) Uani 1 1 d . U . . .
C19B C 0.0830(4) 0.5371(4) 0.5670(4) 0.052(2) Uani 1 1 d . U . . .
C23B C -0.0261(4) 0.5903(4) 0.5434(4) 0.053(2) Uani 1 1 d . U . . .
O24B O -0.0679(3) 0.6370(3) 0.5069(3) 0.0640(17) Uani 1 1 d . U . . .
C25B C -0.1311(4) 0.6469(5) 0.5185(5) 0.064(2) Uani 1 1 d . U . . .
H25C H -0.125735 0.669519 0.559211 0.077 Uiso 1 1 calc R U . . .
H25D H -0.153128 0.600786 0.518361 0.077 Uiso 1 1 calc R U . . .
C26B C -0.1708(4) 0.6930(5) 0.4683(5) 0.060(2) Uani 1 1 d . U . . .
H26C H -0.175475 0.669611 0.427954 0.071 Uiso 1 1 calc R U . . .
H26D H -0.215207 0.698704 0.473954 0.071 Uiso 1 1 calc R U . . .
N28B N 0.1830(4) 0.8350(5) 0.4227(4) 0.072(2) Uani 1 1 d . U . . .
C31B C 0.0537(4) 0.7825(5) 0.3821(4) 0.055(2) Uani 1 1 d . U . . .
C32B C 0.1045(4) 0.7549(5) 0.3600(5) 0.060(2) Uani 1 1 d . U . . .
C36B C -0.0106(4) 0.7554(4) 0.3613(4) 0.054(2) Uani 1 1 d . U . . .
O37B O -0.0557(3) 0.7870(3) 0.3848(3) 0.0580(15) Uani 1 1 d . U . . .
C38B C -0.1213(4) 0.7603(5) 0.3654(5) 0.062(2) Uani 1 1 d . U . . .
H38C H -0.120981 0.708248 0.370121 0.074 Uiso 1 1 calc R U . . .
H38D H -0.141347 0.771843 0.321401 0.074 Uiso 1 1 calc R U . . .
C39B C -0.1600(4) 0.7934(5) 0.4046(4) 0.059(2) Uani 1 1 d . U . . .
H39C H -0.152171 0.844970 0.406991 0.070 Uiso 1 1 calc R U . . .
H39D H -0.207380 0.785343 0.385442 0.070 Uiso 1 1 calc R U . . .
N40B N -0.1414(3) 0.7633(4) 0.4672(4) 0.0541(17) Uani 1 1 d . U . . .
C1C C 0.2413(6) 0.5809(7) 0.7602(7) 0.110(4) Uani 1 1 d . U . . .
H1C1 H 0.280867 0.554795 0.758992 0.164 Uiso 1 1 calc R U . . .
H1C2 H 0.206206 0.547455 0.760841 0.164 Uiso 1 1 calc R U . . .
H1C3 H 0.250789 0.610291 0.797484 0.164 Uiso 1 1 calc R U . . .
C2C C 0.2189(6) 0.6294(6) 0.7013(7) 0.104(4) Uani 1 1 d D U . . .
H2C1 H 0.233686 0.608828 0.666898 0.124 Uiso 1 1 calc R U . . .
H2C2 H 0.170499 0.632960 0.688057 0.124 Uiso 1 1 calc R U . . .
O3C O 0.2474(4) 0.6986(5) 0.7164(4) 0.097(2) Uani 1 1 d D U . . .
C1D C 0.1817(7) 0.7538(7) 0.7866(7) 0.117(5) Uani 1 1 d D U . . .
H1D1 H 0.181180 0.728738 0.824579 0.175 Uiso 1 1 calc R U . . .
H1D2 H 0.225322 0.749943 0.779890 0.175 Uiso 1 1 calc R U . . .
H1D3 H 0.149070 0.732810 0.751492 0.175 Uiso 1 1 calc R U . . .
C2D C 0.1657(9) 0.8289(8) 0.7923(10) 0.187(9) Uani 1 1 d D U . . .
H2D1 H 0.176147 0.841791 0.836580 0.224 Uiso 1 1 calc R U . . .
H2D2 H 0.193088 0.858530 0.772853 0.224 Uiso 1 1 calc R U . . .
N1 N 0.2701(17) 0.7333(9) 0.5371(8) 0.058(3) Uani 0.68(3) 1 d D U P B 3
O1 O 0.2585(5) 0.7026(7) 0.5828(7) 0.052(3) Uani 0.68(3) 1 d . U P B 3
O2 O 0.2610(8) 0.7005(9) 0.4870(6) 0.067(4) Uani 0.68(3) 1 d D U P B 3
O3 O 0.2898(10) 0.7949(9) 0.5495(10) 0.069(4) Uani 0.68(3) 1 d . U P B 3
N1' N 0.275(4) 0.7329(17) 0.528(2) 0.063(5) Uani 0.32(3) 1 d D U P B 4
O1' O 0.2665(14) 0.6821(17) 0.5607(18) 0.066(5) Uani 0.32(3) 1 d D U P B 4
O2' O 0.2862(15) 0.7222(15) 0.4772(14) 0.067(7) Uani 0.32(3) 1 d D U P B 4
O3' O 0.277(2) 0.7988(17) 0.532(2) 0.061(6) Uani 0.32(3) 1 d D U P B 4
N4 N 0.1938(6) 0.5322(6) 0.3921(6) 0.071(3) Uani 0.884(12) 1 d . U P B 5
O10 O 0.2168(4) 0.5905(4) 0.4159(5) 0.064(2) Uani 0.884(12) 1 d . U P B 5
O11 O 0.2073(5) 0.4785(5) 0.4254(5) 0.082(3) Uani 0.884(12) 1 d . U P B 5
O12 O 0.1598(5) 0.5312(6) 0.3393(5) 0.105(3) Uani 0.884(12) 1 d . U P B 5
N4' N 0.205(7) 0.514(4) 0.402(3) 0.072(7) Uani 0.116(12) 1 d D U P B 6
O10' O 0.203(4) 0.576(4) 0.383(4) 0.076(11) Uani 0.116(12) 1 d D U P B 6
O11' O 0.234(3) 0.500(3) 0.457(3) 0.070(6) Uani 0.116(12) 1 d D U P B 6
O12' O 0.181(3) 0.472(4) 0.360(3) 0.099(12) Uani 0.116(12) 1 d D U P B 6
N5 N 0.3062(15) 0.8711(15) 0.3479(13) 0.105(5) Uani 0.72(2) 1 d . U P B 7
O13 O 0.3031(7) 0.8238(10) 0.3867(7) 0.097(4) Uani 0.72(2) 1 d . U P B 7
O14 O 0.3309(8) 0.8582(12) 0.3055(7) 0.117(6) Uani 0.72(2) 1 d . U P B 7
O15 O 0.2826(9) 0.9347(9) 0.3572(9) 0.119(5) Uani 0.72(2) 1 d . U P B 7
N5' N 0.296(5) 0.883(3) 0.351(3) 0.105(7) Uani 0.28(2) 1 d D U P B 8
O13' O 0.304(3) 0.817(2) 0.358(3) 0.125(11) Uani 0.28(2) 1 d D U P B 8
O14' O 0.3050(18) 0.911(3) 0.3035(17) 0.111(9) Uani 0.28(2) 1 d D U P B 8
O15' O 0.2699(16) 0.916(2) 0.3859(17) 0.105(6) Uani 0.28(2) 1 d D U P B 8
N6 N 0.2454(8) 1.0008(6) 0.5134(7) 0.090(4) Uani 0.678(14) 1 d D U P B 9
O16 O 0.2560(9) 0.9353(6) 0.5237(7) 0.074(4) Uani 0.678(14) 1 d D U P B 9
O17 O 0.2467(10) 1.0234(12) 0.4613(8) 0.130(6) Uani 0.678(14) 1 d D U P B 9
O18 O 0.2354(7) 1.0403(6) 0.5533(7) 0.110(5) Uani 0.678(14) 1 d D U P B 9
N6' N 0.230(2) 0.9994(14) 0.4721(18) 0.096(6) Uani 0.322(14) 1 d D U P B 10
O16' O 0.252(2) 0.9435(19) 0.5000(19) 0.088(6) Uani 0.322(14) 1 d D U P B 10
O17' O 0.1871(18) 0.9979(14) 0.4212(14) 0.123(10) Uani 0.322(14) 1 d D U P B 10
O18' O 0.2589(19) 1.0547(14) 0.495(2) 0.123(10) Uani 0.322(14) 1 d D U P B 10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 N2 O5 122.0(17) . . ?
O6 N2 O4 120.8(17) . . ?
O5 N2 O4 117.2(11) . . ?
O7 N3 O8 120.1(12) . . ?
O7 N3 O9 123.2(9) . . ?
O8 N3 O9 116.6(11) . . ?
N2A C1A C6A 123.7(8) . . ?
N2A C1A H1A 118.1 . . ?
C6A C1A H1A 118.1 . . ?
C10A C9A C8A 120.3(8) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
O11A C12A C13A 107.7(7) . . ?
O11A C12A H12A 110.2 . . ?
C13A C12A H12A 110.2 . . ?
O11A C12A H12B 110.2 . . ?
C13A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
C12A C13A N40A 112.5(7) . . ?
C12A C13A H13A 109.1 . . ?
N40A C13A H13A 109.1 . . ?
C12A C13A H13B 109.1 . . ?
N40A C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
N15A C14A C19A 124.2(7) . . ?
N15A C14A H14A 117.9 . . ?
C19A C14A H14A 117.9 . . ?
C17A C16A N15A 121.4(8) . . ?
C17A C16A H16A 119.3 . . ?
N15A C16A H16A 119.3 . . ?
C16A C17A C18A 121.3(8) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C21A C20A C19A 119.0(8) . . ?
C21A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
C20A C21A C22A 122.1(9) . . ?
C20A C21A H21A 119.0 . . ?
C22A C21A H21A 119.0 . . ?
C23A C22A C21A 119.7(8) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
O24A C25A C26A 109.6(7) . . ?
O24A C25A H25A 109.8 . . ?
C26A C25A H25A 109.8 . . ?
O24A C25A H25B 109.8 . . ?
C26A C25A H25B 109.8 . . ?
H25A C25A H25B 108.2 . . ?
N40A C26A C25A 113.9(7) . . ?
N40A C26A H26A 108.8 . . ?
C25A C26A H26A 108.8 . . ?
N40A C26A H26B 108.8 . . ?
C25A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
N28A C27A C32A 124.6(11) . . ?
N28A C27A H27A 117.7 . . ?
C32A C27A H27A 117.7 . . ?
C30A C29A N28A 122.4(11) . . ?
C30A C29A H29A 118.8 . . ?
N28A C29A H29A 118.8 . . ?
C29A C30A C31A 118.8(9) . . ?
C29A C30A H30A 120.6 . . ?
C31A C30A H30A 120.6 . . ?
C34A C33A C32A 119.6(11) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 118.9(12) . . ?
C33A C34A H34A 120.5 . . ?
C35A C34A H34A 120.5 . . ?
C36A C35A C34A 122.0(10) . . ?
C36A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
O37A C38A C39A 106.3(6) . . ?
O37A C38A H38A 110.5 . . ?
C39A C38A H38A 110.5 . . ?
O37A C38A H38B 110.5 . . ?
C39A C38A H38B 110.5 . . ?
H38A C38A H38B 108.7 . . ?
N40A C39A C38A 113.5(7) . . ?
N40A C39A H39A 108.9 . . ?
C38A C39A H39A 108.9 . . ?
N40A C39A H39B 108.9 . . ?
C38A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
N2B C1B C6B 122.2(8) . . ?
N2B C1B H1B 118.9 . . ?
C6B C1B H1B 118.9 . . ?
C10B C9B C8B 119.7(8) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
N15B C14B C19B 125.7(7) . . ?
N15B C14B H14B 117.1 . . ?
C19B C14B H14B 117.1 . . ?
C17B C16B N15B 121.7(8) . . ?
C17B C16B H16B 119.1 . . ?
N15B C16B H16B 119.1 . . ?
C16B C17B C18B 120.8(7) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C21B C20B C19B 119.5(8) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C21B C22B 120.9(9) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C23B C22B C21B 120.2(9) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
N28B C27B C32B 122.7(9) . . ?
N28B C27B H27B 118.6 . . ?
C32B C27B H27B 118.6 . . ?
C30B C29B N28B 119.9(10) . . ?
C30B C29B H29B 120.1 . . ?
N28B C29B H29B 120.1 . . ?
C29B C30B C31B 122.4(9) . . ?
C29B C30B H30B 118.8 . . ?
C31B C30B H30B 118.8 . . ?
C34B C33B C32B 119.3(10) . . ?
C34B C33B H33B 120.3 . . ?
C32B C33B H33B 120.3 . . ?
C33B C34B C35B 120.9(11) . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B H34B 119.6 . . ?
C36B C35B C34B 120.6(10) . . ?
C36B C35B H35B 119.7 . . ?
C34B C35B H35B 119.7 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E H1E 120.0 . . ?
C6E C1E H1E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F H1F 120.0 . . ?
C6F C1F H1F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G H1G 120.0 . . ?
C6G C1G H1G 120.0 . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
O1 Cu1 N2B 89.3(4) . . ?
O1 Cu1 N2A 87.8(4) . . ?
N2B Cu1 N2A 175.4(3) . . ?
O1 Cu1 O4 176.2(4) . . ?
N2B Cu1 O4 93.5(3) . . ?
N2A Cu1 O4 89.6(3) . . ?
O1 Cu1 O3C 93.0(4) . . ?
N2B Cu1 O3C 90.0(3) . . ?
N2A Cu1 O3C 93.7(3) . . ?
O4 Cu1 O3C 84.5(4) . . ?
O1 Cu1 O3 55.6(4) . . ?
N2B Cu1 O3 85.7(5) . . ?
N2A Cu1 O3 89.8(5) . . ?
O4 Cu1 O3 127.1(5) . . ?
O3C Cu1 O3 148.2(4) . . ?
O11' Cu2 N15B 90(2) . . ?
O11' Cu2 O7 118.2(18) . . ?
N15B Cu2 O7 89.2(3) . . ?
N15B Cu2 O10 88.9(3) . . ?
O7 Cu2 O10 177.7(3) . . ?
O11' Cu2 N15A 92(2) . . ?
N15B Cu2 N15A 178.3(3) . . ?
O7 Cu2 N15A 89.8(3) . . ?
O10 Cu2 N15A 92.1(3) . . ?
N15B Cu2 O1' 84.3(8) . . ?
O7 Cu2 O1' 69.6(8) . . ?
N15A Cu2 O1' 94.0(8) . . ?
N15B Cu2 O2 96.5(4) . . ?
O7 Cu2 O2 109.1(4) . . ?
N15A Cu2 O2 82.5(4) . . ?
O15' Cu3 N28A 98.5(11) . . ?
O16' Cu3 N28A 95.9(15) . . ?
O13 Cu3 N28A 84.2(6) . . ?
O15' Cu3 N28B 89.8(11) . . ?
O16' Cu3 N28B 92.4(16) . . ?
O13 Cu3 N28B 92.1(5) . . ?
N28A Cu3 N28B 167.6(4) . . ?
N28A Cu3 O16 91.6(6) . . ?
N28B Cu3 O16 94.3(6) . . ?
N28A Cu3 O3' 87.2(12) . . ?
N28B Cu3 O3' 83.7(11) . . ?
N2 O4 Cu1 108.8(9) . . ?
N3 O7 Cu2 114.7(7) . . ?
C1A N2A C3A 120.5(7) . . ?
C1A N2A Cu1 120.4(6) . . ?
C3A N2A Cu1 119.1(6) . . ?
C4A C3A N2A 119.3(8) . . ?
C4A C3A H3AA 120.3 . . ?
N2A C3A H3AA 120.3 . . ?
C3A C4A C5A 122.0(8) . . ?
C3A C4A H4AA 119.0 . . ?
C5A C4A H4AA 119.0 . . ?
C4A C5A C10A 124.0(7) . . ?
C4A C5A C6A 118.0(7) . . ?
C10A C5A C6A 118.0(7) . . ?
C7A C6A C1A 123.1(8) . . ?
C7A C6A C5A 120.7(7) . . ?
C1A C6A C5A 116.2(7) . . ?
C8A C7A C6A 119.0(8) . . ?
C8A C7A H7AA 120.5 . . ?
C6A C7A H7AA 120.5 . . ?
C7A C8A C9A 122.3(9) . . ?
C7A C8A H8AA 118.8 . . ?
C9A C8A H8AA 118.8 . . ?
O11A C10A C9A 126.1(7) . . ?
O11A C10A C5A 114.3(7) . . ?
C9A C10A C5A 119.7(8) . . ?
C10A O11A C12A 118.1(6) . . ?
C14A N15A C16A 117.9(7) . . ?
C14A N15A Cu2 122.7(5) . . ?
C16A N15A Cu2 119.2(6) . . ?
C17A C18A C19A 117.3(7) . . ?
C17A C18A C23A 123.9(7) . . ?
C19A C18A C23A 118.8(8) . . ?
C14A C19A C20A 121.9(8) . . ?
C14A C19A C18A 117.8(8) . . ?
C20A C19A C18A 120.1(8) . . ?
C22A C23A O24A 125.7(7) . . ?
C22A C23A C18A 120.0(7) . . ?
O24A C23A C18A 114.3(7) . . ?
C23A O24A C25A 117.9(7) . . ?
C27A N28A C29A 118.4(9) . . ?
C27A N28A Cu3 122.4(8) . . ?
C29A N28A Cu3 118.9(9) . . ?
C32A C31A C30A 119.1(8) . . ?
C32A C31A C36A 118.4(9) . . ?
C30A C31A C36A 122.4(8) . . ?
C33A C32A C27A 121.5(11) . . ?
C33A C32A C31A 121.8(9) . . ?
C27A C32A C31A 116.7(11) . . ?
O37A C36A C35A 126.1(8) . . ?
O37A C36A C31A 114.7(8) . . ?
C35A C36A C31A 119.2(9) . . ?
C36A O37A C38A 115.8(6) . . ?
C39A N40A C26A 110.3(7) . . ?
C39A N40A C13A 110.7(6) . . ?
C26A N40A C13A 110.7(7) . . ?
C1B N2B C3B 119.0(7) . . ?
C1B N2B Cu1 120.9(6) . . ?
C3B N2B Cu1 120.1(6) . . ?
C4B C3B N2B 123.2(9) . . ?
C4B C3B H3BA 118.4 . . ?
N2B C3B H3BA 118.4 . . ?
C3B C4B C5B 119.0(8) . . ?
C3B C4B H4BA 120.5 . . ?
C5B C4B H4BA 120.5 . . ?
C4B C5B C6B 118.2(7) . . ?
C4B C5B C10B 123.1(8) . . ?
C6B C5B C10B 118.7(8) . . ?
C7B C6B C1B 122.0(8) . . ?
C7B C6B C5B 119.7(7) . . ?
C1B C6B C5B 118.3(8) . . ?
C8B C7B C6B 119.8(9) . . ?
C8B C7B H7BA 120.1 . . ?
C6B C7B H7BA 120.1 . . ?
C7B C8B C9B 121.4(9) . . ?
C7B C8B H8BA 119.3 . . ?
C9B C8B H8BA 119.3 . . ?
C9B C10B O11B 125.9(7) . . ?
C9B C10B C5B 120.6(8) . . ?
O11B C10B C5B 113.4(7) . . ?
C10B O11B C12B 118.2(7) . . ?
O11B C12B C13B 108.4(7) . . ?
O11B C12B H12C 110.0 . . ?
C13B C12B H12C 110.0 . . ?
O11B C12B H12D 110.0 . . ?
C13B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
N40B C13B C12B 114.0(7) . . ?
N40B C13B H13C 108.8 . . ?
C12B C13B H13C 108.8 . . ?
N40B C13B H13D 108.8 . . ?
C12B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
C14B N15B C16B 117.2(7) . . ?
C14B N15B Cu2 123.4(5) . . ?
C16B N15B Cu2 119.4(6) . . ?
C17B C18B C23B 124.0(7) . . ?
C17B C18B C19B 118.0(7) . . ?
C23B C18B C19B 118.0(7) . . ?
C14B C19B C20B 122.6(7) . . ?
C14B C19B C18B 116.5(8) . . ?
C20B C19B C18B 120.9(8) . . ?
O24B C23B C22B 125.1(7) . . ?
O24B C23B C18B 114.3(7) . . ?
C22B C23B C18B 120.5(7) . . ?
C23B O24B C25B 117.4(7) . . ?
O24B C25B C26B 107.4(7) . . ?
O24B C25B H25C 110.2 . . ?
C26B C25B H25C 110.2 . . ?
O24B C25B H25D 110.2 . . ?
C26B C25B H25D 110.2 . . ?
H25C C25B H25D 108.5 . . ?
N40B C26B C25B 112.8(7) . . ?
N40B C26B H26C 109.0 . . ?
C25B C26B H26C 109.0 . . ?
N40B C26B H26D 109.0 . . ?
C25B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C27B N28B C29B 119.3(9) . . ?
C27B N28B Cu3 120.6(6) . . ?
C29B N28B Cu3 119.7(8) . . ?
C32B C31B C36B 120.8(9) . . ?
C32B C31B C30B 115.9(8) . . ?
C36B C31B C30B 123.2(8) . . ?
C31B C32B C27B 119.7(10) . . ?
C31B C32B C33B 119.6(9) . . ?
C27B C32B C33B 120.6(9) . . ?
O37B C36B C35B 125.9(8) . . ?
O37B C36B C31B 115.6(8) . . ?
C35B C36B C31B 118.6(9) . . ?
C36B O37B C38B 117.2(7) . . ?
O37B C38B C39B 108.5(8) . . ?
O37B C38B H38C 110.0 . . ?
C39B C38B H38C 110.0 . . ?
O37B C38B H38D 110.0 . . ?
C39B C38B H38D 110.0 . . ?
H38C C38B H38D 108.4 . . ?
N40B C39B C38B 110.8(7) . . ?
N40B C39B H39C 109.5 . . ?
C38B C39B H39C 109.5 . . ?
N40B C39B H39D 109.5 . . ?
C38B C39B H39D 109.5 . . ?
H39C C39B H39D 108.1 . . ?
C39B N40B C26B 111.2(7) . . ?
C39B N40B C13B 113.0(7) . . ?
C26B N40B C13B 110.4(7) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O3C C2C C1C 108.7(10) . . ?
O3C C2C H2C1 110.0 . . ?
C1C C2C H2C1 110.0 . . ?
O3C C2C H2C2 110.0 . . ?
C1C C2C H2C2 110.0 . . ?
H2C1 C2C H2C2 108.3 . . ?
C2C O3C Cu1 126.0(8) . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O3D C2D C1D 111.3(15) . . ?
O3D C2D H2D1 109.4 . . ?
C1D C2D H2D1 109.4 . . ?
O3D C2D H2D2 109.4 . . ?
C1D C2D H2D2 109.4 . . ?
H2D1 C2D H2D2 108.0 . . ?
O3 N1 O2 129(2) . . ?
O3 N1 O1 112.1(18) . . ?
O2 N1 O1 119.3(15) . . ?
N1 O1 Cu1 106.2(11) . . ?
N1 O2 Cu2 108.3(12) . . ?
N1 O3 Cu1 86.1(13) . . ?
O3' N1' O1' 137(4) . . ?
O3' N1' O2' 103(3) . . ?
O1' N1' O2' 120(3) . . ?
N1' O1' Cu2 112(3) . . ?
N1' O3' Cu3 124(3) . . ?
O12 N4 O11 123.7(13) . . ?
O12 N4 O10 119.1(13) . . ?
O11 N4 O10 117.2(12) . . ?
N4 O10 Cu2 108.4(9) . . ?
O11' N4' O10' 120(7) . . ?
O11' N4' O12' 128(8) . . ?
O10' N4' O12' 112(7) . . ?
N4' O11' Cu2 115(5) . . ?
O14 N5 O13 120(3) . . ?
O14 N5 O15 124(2) . . ?
O13 N5 O15 116(2) . . ?
N5 O13 Cu3 108.7(19) . . ?
O14' N5' O15' 121(5) . . ?
O14' N5' O13' 119(4) . . ?
O15' N5' O13' 119(5) . . ?
N5' O15' Cu3 110(4) . . ?
O18 N6 O17 121.8(16) . . ?
O18 N6 O16 121.1(14) . . ?
O17 N6 O16 117.1(16) . . ?
N6 O16 Cu3 121.0(11) . . ?
O17' N6' O18' 123(4) . . ?
O17' N6' O16' 121(3) . . ?
O18' N6' O16' 115(4) . . ?
N6' O16' Cu3 120(4) . . ?
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
N2 O6 1.210(14) . ?
N2 O5 1.282(15) . ?
N2 O4 1.318(15) . ?
N3 O7 1.193(12) . ?
N3 O8 1.216(12) . ?
N3 O9 1.259(12) . ?
C1A N2A 1.302(11) . ?
C1A C6A 1.425(11) . ?
C1A H1A 0.9500 . ?
C9A C10A 1.365(11) . ?
C9A C8A 1.387(12) . ?
C9A H9A 0.9500 . ?
C12A O11A 1.432(9) . ?
C12A C13A 1.479(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A N40A 1.481(11) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N15A 1.315(11) . ?
C14A C19A 1.396(11) . ?
C14A H14A 0.9500 . ?
C16A C17A 1.350(11) . ?
C16A N15A 1.396(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.399(12) . ?
C17A H17A 0.9500 . ?
C20A C21A 1.358(12) . ?
C20A C19A 1.412(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.423(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.361(12) . ?
C22A H22A 0.9500 . ?
C25A O24A 1.434(9) . ?
C25A C26A 1.480(12) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N40A 1.460(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A N28A 1.307(16) . ?
C27A C32A 1.407(15) . ?
C27A H27A 0.9500 . ?
C29A C30A 1.367(12) . ?
C29A N28A 1.382(14) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.417(13) . ?
C30A H30A 0.9500 . ?
C33A C34A 1.378(17) . ?
C33A C32A 1.399(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.437(15) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.371(13) . ?
C35A H35A 0.9500 . ?
C38A O37A 1.435(9) . ?
C38A C39A 1.506(12) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A N40A 1.454(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C1B N2B 1.334(12) . ?
C1B C6B 1.414(11) . ?
C1B H1B 0.9500 . ?
C9B C10B 1.344(12) . ?
C9B C8B 1.423(13) . ?
C9B H9B 0.9500 . ?
C14B N15B 1.303(11) . ?
C14B C19B 1.401(12) . ?
C14B H14B 0.9500 . ?
C16B C17B 1.359(11) . ?
C16B N15B 1.398(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.393(11) . ?
C17B H17B 0.9500 . ?
C20B C21B 1.375(13) . ?
C20B C19B 1.406(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.419(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.381(12) . ?
C22B H22B 0.9500 . ?
C27B N28B 1.333(13) . ?
C27B C32B 1.405(13) . ?
C27B H27B 0.9500 . ?
C29B C30B 1.371(12) . ?
C29B N28B 1.386(12) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.422(13) . ?
C30B H30B 0.9500 . ?
C33B C34B 1.356(15) . ?
C33B C32B 1.415(15) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.432(13) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.367(13) . ?
C35B H35B 0.9500 . ?
O3D C2D 1.438(10) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E H1E 0.9500 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F H1F 0.9500 . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9500 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9500 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G H1G 0.9500 . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9500 . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
Cu1 O1 1.983(16) . ?
Cu1 N2B 1.992(7) . ?
Cu1 N2A 2.002(7) . ?
Cu1 O4 2.061(10) . ?
Cu1 O3C 2.256(9) . ?
Cu1 O3 2.40(3) . ?
Cu2 O11' 1.80(7) . ?
Cu2 N15B 2.007(7) . ?
Cu2 O7 2.014(8) . ?
Cu2 O10 2.018(10) . ?
Cu2 N15A 2.023(7) . ?
Cu2 O1' 2.31(4) . ?
Cu2 O2 2.410(18) . ?
Cu3 O15' 1.79(4) . ?
Cu3 O16' 1.89(4) . ?
Cu3 O13 1.982(18) . ?
Cu3 N28A 1.993(9) . ?
Cu3 N28B 2.024(8) . ?
Cu3 O16 2.120(16) . ?
Cu3 O3' 2.16(4) . ?
N2A C3A 1.384(11) . ?
C3A C4A 1.367(11) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.397(11) . ?
C4A H4AA 0.9500 . ?
C5A C10A 1.424(10) . ?
C5A C6A 1.430(11) . ?
C6A C7A 1.382(12) . ?
C7A C8A 1.359(12) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C10A O11A 1.343(10) . ?
C18A C19A 1.421(11) . ?
C18A C23A 1.430(11) . ?
C23A O24A 1.364(9) . ?
C31A C32A 1.414(13) . ?
C31A C36A 1.422(11) . ?
C36A O37A 1.363(10) . ?
N2B C3B 1.365(12) . ?
C3B C4B 1.365(11) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.417(12) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.418(12) . ?
C5B C10B 1.419(11) . ?
C6B C7B 1.402(12) . ?
C7B C8B 1.346(12) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C10B O11B 1.367(10) . ?
O11B C12B 1.422(9) . ?
C12B C13B 1.489(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B N40B 1.488(12) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C18B C23B 1.424(11) . ?
C18B C19B 1.429(10) . ?
C23B O24B 1.356(9) . ?
O24B C25B 1.444(9) . ?
C25B C26B 1.492(12) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N40B 1.472(11) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C31B C32B 1.404(12) . ?
C31B C36B 1.411(12) . ?
C36B O37B 1.351(10) . ?
O37B C38B 1.431(10) . ?
C38B C39B 1.496(13) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B N40B 1.468(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C1C C2C 1.576(18) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C O3C 1.443(8) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C1D C2D 1.475(9) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
N1 O3 1.245(18) . ?
N1 O2 1.255(9) . ?
N1 O1 1.263(16) . ?
N1' O3' 1.250(10) . ?
N1' O1' 1.251(10) . ?
N1' O2' 1.251(10) . ?
N4 O12 1.209(14) . ?
N4 O11 1.248(14) . ?
N4 O10 1.266(13) . ?
N4' O11' 1.251(10) . ?
N4' O10' 1.252(10) . ?
N4' O12' 1.252(10) . ?
N5 O14 1.23(2) . ?
N5 O13 1.26(2) . ?
N5 O15 1.34(3) . ?
N5' O14' 1.253(10) . ?
N5' O15' 1.254(10) . ?
N5' O13' 1.255(10) . ?
N6 O18 1.231(9) . ?
N6 O17 1.255(9) . ?
N6 O16 1.270(9) . ?
N6' O17' 1.248(10) . ?
N6' O18' 1.252(10) . ?
N6' O16' 1.255(10) . ?
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
O11A C12A C13A N40A -62.1(10) . . . . ?
N15A C16A C17A C18A 0.0(13) . . . . ?
C19A C20A C21A C22A -0.8(15) . . . . ?
C20A C21A C22A C23A 2.5(15) . . . . ?
O24A C25A C26A N40A -64.6(10) . . . . ?
N28A C29A C30A C31A -0.1(16) . . . . ?
C32A C33A C34A C35A 3(2) . . . . ?
C33A C34A C35A C36A 0(2) . . . . ?
O37A C38A C39A N40A -64.0(9) . . . . ?
N15B C16B C17B C18B 0.7(14) . . . . ?
C19B C20B C21B C22B 0.6(16) . . . . ?
C20B C21B C22B C23B -0.1(17) . . . . ?
N28B C29B C30B C31B 0.8(14) . . . . ?
C32B C33B C34B C35B 2.7(14) . . . . ?
C33B C34B C35B C36B -4.0(14) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C4G C5G C6G C1G 0.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
O6 N2 O4 Cu1 -171.1(9) . . . . ?
O5 N2 O4 Cu1 8.9(11) . . . . ?
O8 N3 O7 Cu2 169.1(10) . . . . ?
O9 N3 O7 Cu2 -15.0(14) . . . . ?
C6A C1A N2A C3A 0.9(13) . . . . ?
C6A C1A N2A Cu1 -179.6(6) . . . . ?
C1A N2A C3A C4A -0.6(12) . . . . ?
Cu1 N2A C3A C4A 179.9(6) . . . . ?
N2A C3A C4A C5A -1.7(12) . . . . ?
C3A C4A C5A C10A -177.8(8) . . . . ?
C3A C4A C5A C6A 3.6(12) . . . . ?
N2A C1A C6A C7A 178.7(8) . . . . ?
N2A C1A C6A C5A 0.9(12) . . . . ?
C4A C5A C6A C7A 179.1(8) . . . . ?
C10A C5A C6A C7A 0.3(11) . . . . ?
C4A C5A C6A C1A -3.1(11) . . . . ?
C10A C5A C6A C1A 178.2(7) . . . . ?
C1A C6A C7A C8A -177.7(8) . . . . ?
C5A C6A C7A C8A 0.0(13) . . . . ?
C6A C7A C8A C9A 0.1(14) . . . . ?
C10A C9A C8A C7A -0.5(14) . . . . ?
C8A C9A C10A O11A 180.0(8) . . . . ?
C8A C9A C10A C5A 0.8(13) . . . . ?
C4A C5A C10A O11A 1.3(11) . . . . ?
C6A C5A C10A O11A 180.0(7) . . . . ?
C4A C5A C10A C9A -179.4(8) . . . . ?
C6A C5A C10A C9A -0.8(11) . . . . ?
C9A C10A O11A C12A 7.5(12) . . . . ?
C5A C10A O11A C12A -173.3(7) . . . . ?
C13A C12A O11A C10A 177.0(7) . . . . ?
C19A C14A N15A C16A 1.0(12) . . . . ?
C19A C14A N15A Cu2 175.7(6) . . . . ?
C17A C16A N15A C14A 0.2(12) . . . . ?
C17A C16A N15A Cu2 -174.7(7) . . . . ?
C16A C17A C18A C19A -1.2(12) . . . . ?
C16A C17A C18A C23A -179.1(8) . . . . ?
N15A C14A C19A C20A -178.8(8) . . . . ?
N15A C14A C19A C18A -2.3(13) . . . . ?
C21A C20A C19A C14A 177.6(9) . . . . ?
C21A C20A C19A C18A 1.2(13) . . . . ?
C17A C18A C19A C14A 2.3(12) . . . . ?
C23A C18A C19A C14A -179.7(7) . . . . ?
C17A C18A C19A C20A 178.9(8) . . . . ?
C23A C18A C19A C20A -3.2(12) . . . . ?
C21A C22A C23A O24A 177.3(8) . . . . ?
C21A C22A C23A C18A -4.4(13) . . . . ?
C17A C18A C23A C22A -177.3(8) . . . . ?
C19A C18A C23A C22A 4.8(12) . . . . ?
C17A C18A C23A O24A 1.1(12) . . . . ?
C19A C18A C23A O24A -176.8(7) . . . . ?
C22A C23A O24A C25A 1.7(12) . . . . ?
C18A C23A O24A C25A -176.6(7) . . . . ?
C26A C25A O24A C23A -166.1(7) . . . . ?
C32A C27A N28A C29A 3.4(19) . . . . ?
C32A C27A N28A Cu3 177.1(9) . . . . ?
C30A C29A N28A C27A -2.2(17) . . . . ?
C30A C29A N28A Cu3 -176.1(8) . . . . ?
C29A C30A C31A C32A 1.3(15) . . . . ?
C29A C30A C31A C36A -178.6(10) . . . . ?
C34A C33A C32A C27A 178.1(13) . . . . ?
C34A C33A C32A C31A -3(2) . . . . ?
N28A C27A C32A C33A 177.0(13) . . . . ?
N28A C27A C32A C31A -2.2(19) . . . . ?
C30A C31A C32A C33A -179.4(11) . . . . ?
C36A C31A C32A C33A 0.4(17) . . . . ?
C30A C31A C32A C27A -0.3(16) . . . . ?
C36A C31A C32A C27A 179.6(10) . . . . ?
C34A C35A C36A O37A 178.7(11) . . . . ?
C34A C35A C36A C31A -2.0(18) . . . . ?
C32A C31A C36A O37A -178.7(9) . . . . ?
C30A C31A C36A O37A 1.2(14) . . . . ?
C32A C31A C36A C35A 2.0(15) . . . . ?
C30A C31A C36A C35A -178.2(10) . . . . ?
C35A C36A O37A C38A 4.7(15) . . . . ?
C31A C36A O37A C38A -174.6(8) . . . . ?
C39A C38A O37A C36A -179.9(8) . . . . ?
C38A C39A N40A C26A 160.5(7) . . . . ?
C38A C39A N40A C13A -76.7(8) . . . . ?
C25A C26A N40A C39A -79.1(9) . . . . ?
C25A C26A N40A C13A 158.0(7) . . . . ?
C12A C13A N40A C39A 163.3(7) . . . . ?
C12A C13A N40A C26A -74.1(9) . . . . ?
C6B C1B N2B C3B 2.3(14) . . . . ?
C6B C1B N2B Cu1 -176.5(7) . . . . ?
C1B N2B C3B C4B -0.9(16) . . . . ?
Cu1 N2B C3B C4B 177.9(8) . . . . ?
N2B C3B C4B C5B -2.4(16) . . . . ?
C3B C4B C5B C6B 4.2(14) . . . . ?
C3B C4B C5B C10B -177.2(9) . . . . ?
N2B C1B C6B C7B 177.3(9) . . . . ?
N2B C1B C6B C5B -0.3(14) . . . . ?
C4B C5B C6B C7B 179.4(9) . . . . ?
C10B C5B C6B C7B 0.8(13) . . . . ?
C4B C5B C6B C1B -2.9(13) . . . . ?
C10B C5B C6B C1B 178.4(8) . . . . ?
C1B C6B C7B C8B -179.4(9) . . . . ?
C5B C6B C7B C8B -1.8(15) . . . . ?
C6B C7B C8B C9B 1.3(16) . . . . ?
C10B C9B C8B C7B 0.3(15) . . . . ?
C8B C9B C10B O11B 179.4(9) . . . . ?
C8B C9B C10B C5B -1.4(14) . . . . ?
C4B C5B C10B C9B -177.7(9) . . . . ?
C6B C5B C10B C9B 0.9(13) . . . . ?
C4B C5B C10B O11B 1.6(13) . . . . ?
C6B C5B C10B O11B -179.9(8) . . . . ?
C9B C10B O11B C12B 7.7(14) . . . . ?
C5B C10B O11B C12B -171.5(8) . . . . ?
C10B O11B C12B C13B 177.7(8) . . . . ?
O11B C12B C13B N40B -59.7(10) . . . . ?
C19B C14B N15B C16B -0.8(13) . . . . ?
C19B C14B N15B Cu2 176.0(7) . . . . ?
C17B C16B N15B C14B -0.5(12) . . . . ?
C17B C16B N15B Cu2 -177.4(7) . . . . ?
C16B C17B C18B C23B 178.3(9) . . . . ?
C16B C17B C18B C19B 0.3(13) . . . . ?
N15B C14B C19B C20B -177.4(9) . . . . ?
N15B C14B C19B C18B 1.8(13) . . . . ?
C21B C20B C19B C14B 178.8(10) . . . . ?
C21B C20B C19B C18B -0.4(15) . . . . ?
C17B C18B C19B C14B -1.4(12) . . . . ?
C23B C18B C19B C14B -179.6(8) . . . . ?
C17B C18B C19B C20B 177.8(9) . . . . ?
C23B C18B C19B C20B -0.4(13) . . . . ?
C21B C22B C23B O24B 177.3(10) . . . . ?
C21B C22B C23B C18B -0.7(15) . . . . ?
C17B C18B C23B O24B 4.7(13) . . . . ?
C19B C18B C23B O24B -177.2(8) . . . . ?
C17B C18B C23B C22B -177.1(9) . . . . ?
C19B C18B C23B C22B 0.9(13) . . . . ?
C22B C23B O24B C25B 6.5(14) . . . . ?
C18B C23B O24B C25B -175.5(8) . . . . ?
C23B O24B C25B C26B -173.0(8) . . . . ?
O24B C25B C26B N40B -61.5(10) . . . . ?
C32B C27B N28B C29B 3.5(14) . . . . ?
C32B C27B N28B Cu3 176.5(6) . . . . ?
C30B C29B N28B C27B -3.4(14) . . . . ?
C30B C29B N28B Cu3 -176.4(7) . . . . ?
C29B C30B C31B C32B 1.6(13) . . . . ?
C29B C30B C31B C36B 179.4(8) . . . . ?
C36B C31B C32B C27B -179.4(8) . . . . ?
C30B C31B C32B C27B -1.5(12) . . . . ?
C36B C31B C32B C33B -2.0(12) . . . . ?
C30B C31B C32B C33B 175.9(8) . . . . ?
N28B C27B C32B C31B -1.1(13) . . . . ?
N28B C27B C32B C33B -178.5(9) . . . . ?
C34B C33B C32B C31B 0.2(14) . . . . ?
C34B C33B C32B C27B 177.6(9) . . . . ?
C34B C35B C36B O37B -178.5(8) . . . . ?
C34B C35B C36B C31B 2.2(13) . . . . ?
C32B C31B C36B O37B -178.7(7) . . . . ?
C30B C31B C36B O37B 3.6(12) . . . . ?
C32B C31B C36B C35B 0.7(12) . . . . ?
C30B C31B C36B C35B -177.0(8) . . . . ?
C35B C36B O37B C38B 1.6(12) . . . . ?
C31B C36B O37B C38B -179.1(7) . . . . ?
C36B O37B C38B C39B 170.2(7) . . . . ?
O37B C38B C39B N40B -73.5(9) . . . . ?
C38B C39B N40B C26B -77.1(8) . . . . ?
C38B C39B N40B C13B 158.0(7) . . . . ?
C25B C26B N40B C39B 152.2(8) . . . . ?
C25B C26B N40B C13B -81.6(9) . . . . ?
C12B C13B N40B C39B -73.9(9) . . . . ?
C12B C13B N40B C26B 160.8(7) . . . . ?
C1C C2C O3C Cu1 145.3(8) . . . . ?
O3 N1 O1 Cu1 -2(3) . . . . ?
O2 N1 O1 Cu1 178(2) . . . . ?
O3 N1 O2 Cu2 163(3) . . . . ?
O1 N1 O2 Cu2 -17(3) . . . . ?
O2 N1 O3 Cu1 -179(3) . . . . ?
O1 N1 O3 Cu1 1(2) . . . . ?
O3' N1' O1' Cu2 172(9) . . . . ?
O2' N1' O1' Cu2 -11(8) . . . . ?
O1' N1' O3' Cu3 -170(7) . . . . ?
O2' N1' O3' Cu3 13(8) . . . . ?
O12 N4 O10 Cu2 168.9(12) . . . . ?
O11 N4 O10 Cu2 -10.2(14) . . . . ?
O10' N4' O11' Cu2 12(17) . . . . ?
O12' N4' O11' Cu2 -174(12) . . . . ?
N15B Cu2 O11' N4' 83(9) . . . . ?
O7 Cu2 O11' N4' 172(8) . . . . ?
N15A Cu2 O11' N4' -97(9) . . . . ?
O14 N5 O13 Cu3 169(2) . . . . ?
O15 N5 O13 Cu3 -9(3) . . . . ?
O14' N5' O15' Cu3 -170(7) . . . . ?
O13' N5' O15' Cu3 22(10) . . . . ?
N28A Cu3 O15' N5' 70(5) . . . . ?
N28B Cu3 O15' N5' -101(5) . . . . ?
O18 N6 O16 Cu3 -177.7(14) . . . . ?
O17 N6 O16 Cu3 1(3) . . . . ?
O17' N6' O16' Cu3 46(7) . . . . ?
O18' N6' O16' Cu3 -125(5) . . . . ?
N28A Cu3 O16' N6' 109(4) . . . . ?
N28B Cu3 O16' N6' -81(4) . . . . ?
