#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:40:10 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517688.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_4517688
loop_
_publ_author_name
'Taggart, Garrett A.'
'Antonio, Alexandra M.'
'Lorzing, Gregory R.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Tuning the Porosity, Solubility, and Gas-Storage Properties of
 Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24913
_journal_page_last               24919
_journal_paper_doi               10.1021/acsami.0c06434
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C338 H192 Cu24 N24 O158'
_chemical_formula_sum            'C338 H192 Cu24 N24 O158'
_chemical_formula_weight         8642.10
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.779(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.755(6)
_cell_length_b                   36.718(7)
_cell_length_c                   37.195(7)
_cell_measurement_reflns_used    9419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.38
_cell_measurement_theta_min      2.88
_cell_volume                     38299(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        15.885
_diffrn_reflns_theta_max         15.885
_diffrn_reflns_theta_min         0.789
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.749
_exptl_crystal_description       block
_exptl_crystal_F_000             8696
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2248
_refine_ls_number_reflns         18221
_refine_ls_number_restraints     3862
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.1424
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3741
_refine_ls_wR_factor_ref         0.4389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8322
_reflns_number_total             18221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c06434_si_004.cif
_cod_data_source_block           eric295_sq
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517688
_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   0.892
_shelx_estimated_absorpt_t_max   0.944
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
Cu1 Cu 0.48119(18) 0.69818(9) 0.58400(13) 0.152(2) Uani 1 1 d . . . . .
Cu2 Cu 0.47541(19) 0.76326(10) 0.61324(14) 0.163(2) Uani 1 1 d . . . . .
Cu3 Cu 0.72961(16) 0.59109(10) 0.62946(14) 0.145(2) Uani 1 1 d . . . . .
Cu4 Cu 0.80448(17) 0.61984(10) 0.67397(15) 0.155(2) Uani 1 1 d . . . . .
Cu5 Cu 0.72026(16) 0.57148(11) 0.41593(14) 0.149(2) Uani 1 1 d . . . . .
Cu6 Cu 0.79189(17) 0.59226(11) 0.38700(15) 0.158(2) Uani 1 1 d . . . . .
Cu7 Cu 0.48694(17) 0.48040(9) 0.28533(12) 0.1404(19) Uani 1 1 d . . . . .
Cu8 Cu 0.48477(19) 0.47161(10) 0.21476(13) 0.157(2) Uani 1 1 d . . . . .
Cu9 Cu 0.74616(16) 0.39471(11) 0.54156(14) 0.1484(19) Uani 1 1 d . . . . .
Cu10 Cu 0.82784(16) 0.35870(11) 0.55950(14) 0.1505(19) Uani 1 1 d . . . . .
Cu11 Cu 0.52325(17) 0.32340(10) 0.62990(13) 0.146(2) Uani 1 1 d . . . . .
Cu12 Cu 0.53522(17) 0.26545(9) 0.67300(13) 0.149(2) Uani 1 1 d . . . . .
O1 O 0.4855(8) 0.6465(4) 0.5584(6) 0.171(9) Uani 1 1 d . . . . .
O2 O 0.4756(8) 0.8167(5) 0.6370(5) 0.167(9) Uani 1 1 d . . . . .
O3 O 0.6676(8) 0.5672(5) 0.5907(7) 0.198(11) Uani 1 1 d . . . . .
O4 O 0.8700(8) 0.6399(6) 0.7120(6) 0.215(12) Uani 1 1 d . . . . .
O5 O 0.6617(9) 0.5537(6) 0.4428(8) 0.243(14) Uani 1 1 d . . . . .
O6 O 0.8482(7) 0.6110(5) 0.3597(6) 0.164(9) Uani 1 1 d . . . . .
O7 O 0.4856(7) 0.4849(5) 0.3465(5) 0.159(8) Uani 1 1 d . . . . .
O8 O 0.4851(8) 0.4665(6) 0.1555(7) 0.193(10) Uani 1 1 d . . . . .
O9 O 0.6824(8) 0.4324(6) 0.5302(6) 0.204(11) Uani 1 1 d . . . . .
O10 O 0.8958(7) 0.3272(4) 0.5742(5) 0.133(8) Uani 1 1 d . . . . .
O11 O 0.5087(8) 0.3752(5) 0.5980(5) 0.174(9) Uani 1 1 d . . . . .
O12 O 0.5540(8) 0.2154(4) 0.7078(5) 0.161(9) Uani 1 1 d . . . . .
O1_1 O 0.5495(8) 0.7593(5) 0.6298(5) 0.126(6) Uani 1 1 d . U . . .
O2_1 O 0.5526(7) 0.7047(4) 0.6038(6) 0.127(6) Uani 1 1 d . U . . .
O3_1 O 0.6998(6) 0.6377(4) 0.6332(5) 0.109(5) Uani 1 1 d . U . . .
O4_1 O 0.7653(7) 0.6643(4) 0.6663(5) 0.113(5) Uani 1 1 d . U . . .
O5_1 O 0.7601(7) 0.7686(4) 0.7395(5) 0.145(7) Uani 1 1 d D U . . .
O6_1 O 0.8463(8) 0.9250(4) 0.7700(6) 0.198(7) Uani 1 1 d D U . . .
N1_1 N 0.7114(8) 0.7935(4) 0.6878(6) 0.148(5) Uani 1 1 d D U . . .
C1_1 C 0.6470(8) 0.7007(4) 0.6361(5) 0.119(5) Uani 1 1 d G U . . .
H1_1 H 0.632553 0.679959 0.624207 0.143 Uiso 1 1 calc R U . . .
C2_1 C 0.6202(5) 0.7319(6) 0.6375(5) 0.123(5) Uani 1 1 d DG U . . .
C3_1 C 0.6417(7) 0.7629(4) 0.6553(5) 0.129(5) Uani 1 1 d G U . . .
H3_1 H 0.623804 0.783785 0.656223 0.154 Uiso 1 1 calc R U . . .
C4_1 C 0.6901(8) 0.7626(4) 0.6716(5) 0.134(5) Uani 1 1 d DG U . . .
C5_1 C 0.7170(5) 0.7313(6) 0.6702(5) 0.127(5) Uani 1 1 d G U . . .
H5_1 H 0.749351 0.731149 0.681106 0.152 Uiso 1 1 calc R U . . .
C6_1 C 0.6954(7) 0.7004(4) 0.6524(5) 0.117(5) Uani 1 1 d DG U . . .
C7_1 C 0.7203(12) 0.6645(6) 0.6509(9) 0.111(5) Uani 1 1 d D U . . .
C8_1 C 0.5670(7) 0.7335(9) 0.6238(10) 0.125(5) Uani 1 1 d D U . . .
C9_1 C 0.7454(7) 0.7947(5) 0.7188(5) 0.157(6) Uani 1 1 d D U . . .
C10_1 C 0.7727(7) 0.8290(4) 0.7310(5) 0.172(6) Uani 1 1 d DG U . . .
C11_1 C 0.7615(7) 0.8613(4) 0.7116(5) 0.183(7) Uani 1 1 d DG U . . .
H11_1 H 0.737122 0.861744 0.690418 0.219 Uiso 1 1 calc R U . . .
C12_1 C 0.7866(7) 0.8929(4) 0.7237(5) 0.187(7) Uani 1 1 d DG U . . .
H12_1 H 0.779057 0.914561 0.710718 0.225 Uiso 1 1 calc R U . . .
C13_1 C 0.8230(7) 0.8923(4) 0.7553(5) 0.188(6) Uani 1 1 d DG U . . .
C14_1 C 0.8342(6) 0.8599(5) 0.7747(5) 0.181(7) Uani 1 1 d DG U . . .
H14_1 H 0.858560 0.859484 0.795885 0.218 Uiso 1 1 calc R U . . .
C15_1 C 0.8091(7) 0.8283(4) 0.7626(5) 0.177(6) Uani 1 1 d DG U . . .
H15_1 H 0.816625 0.806667 0.775586 0.213 Uiso 1 1 calc R U . . .
C16_1 C 0.8418(13) 0.9551(8) 0.7452(9) 0.234(11) Uani 1 1 d D U . . .
H16A_1 H 0.858721 0.975651 0.757742 0.352 Uiso 1 1 calc R U . . .
H16B_1 H 0.855083 0.948716 0.724533 0.352 Uiso 1 1 calc R U . . .
H16C_1 H 0.808774 0.961211 0.736744 0.352 Uiso 1 1 calc R U . . .
O1_2 O 0.7107(7) 0.5787(5) 0.6775(7) 0.136(6) Uani 1 1 d . U . . .
O2_2 O 0.7731(9) 0.6067(5) 0.7137(6) 0.141(6) Uani 1 1 d . U . . .
O3_2 O 0.5817(8) 0.5347(4) 0.7315(6) 0.127(6) Uani 1 1 d . U . . .
O4_2 O 0.5820(9) 0.5438(5) 0.7874(6) 0.138(6) Uani 1 1 d . U . . .
O5_2 O 0.8152(10) 0.6092(8) 0.8407(8) 0.287(10) Uani 1 1 d D U . . .
O6_2 O 0.8397(11) 0.7227(8) 0.9619(7) 0.325(9) Uani 1 1 d D U . . .
N1_2 N 0.7314(10) 0.6113(7) 0.8349(6) 0.215(6) Uani 1 1 d D U . . .
C1_2 C 0.6688(9) 0.5642(5) 0.7352(6) 0.138(5) Uani 1 1 d G U . . .
H1_2 H 0.653232 0.554411 0.712698 0.165 Uiso 1 1 calc R U . . .
C2_2 C 0.7119(10) 0.5823(6) 0.7382(6) 0.138(5) Uani 1 1 d DG U . . .
C3_2 C 0.7352(6) 0.5970(5) 0.7718(9) 0.156(6) Uani 1 1 d G U . . .
H3_2 H 0.764058 0.609097 0.773785 0.187 Uiso 1 1 calc R U . . .
C4_2 C 0.7154(9) 0.5935(5) 0.8025(6) 0.173(6) Uani 1 1 d DG U . . .
C5_2 C 0.6722(10) 0.5754(6) 0.7995(6) 0.152(6) Uani 1 1 d G U . . .
H5_2 H 0.658963 0.573041 0.820050 0.182 Uiso 1 1 calc R U . . .
C6_2 C 0.6490(6) 0.5607(4) 0.7659(9) 0.136(5) Uani 1 1 d DG U . . .
C7_2 C 0.5999(8) 0.5450(9) 0.7621(12) 0.132(5) Uani 1 1 d D U . . .
C8_2 C 0.7361(14) 0.5921(9) 0.7077(10) 0.136(5) Uani 1 1 d D U . . .
C9_2 C 0.7770(9) 0.6201(6) 0.8475(6) 0.257(7) Uani 1 1 d D U . . .
C10_2 C 0.7942(8) 0.6479(6) 0.8771(7) 0.285(7) Uani 1 1 d DG U . . .
C11_2 C 0.7667(8) 0.6784(7) 0.8798(7) 0.293(8) Uani 1 1 d DG U . . .
H11_2 H 0.736582 0.680889 0.864450 0.352 Uiso 1 1 calc R U . . .
C12_2 C 0.7841(9) 0.7053(6) 0.9056(7) 0.303(8) Uani 1 1 d DG U . . .
H12_2 H 0.765670 0.725756 0.907475 0.364 Uiso 1 1 calc R U . . .
C13_2 C 0.8290(9) 0.7016(6) 0.9286(7) 0.313(8) Uani 1 1 d DG U . . .
C14_2 C 0.8565(7) 0.6711(7) 0.9259(7) 0.309(9) Uani 1 1 d DG U . . .
H14_2 H 0.886617 0.668597 0.941282 0.371 Uiso 1 1 calc R U . . .
C15_2 C 0.8391(8) 0.6442(7) 0.9001(7) 0.300(8) Uani 1 1 d DG U . . .
H15_2 H 0.857530 0.623729 0.898258 0.359 Uiso 1 1 calc R U . . .
C16_2 C 0.8444(18) 0.7595(10) 0.9520(11) 0.322(13) Uani 1 1 d D U . . .
H16A_2 H 0.851539 0.774264 0.973835 0.483 Uiso 1 1 calc R U . . .
H16B_2 H 0.869732 0.761637 0.939093 0.483 Uiso 1 1 calc R U . . .
H16C_2 H 0.815083 0.767680 0.936317 0.483 Uiso 1 1 calc R U . . .
O1_3 O 0.5375(7) 0.3492(4) 0.6768(6) 0.125(6) Uani 1 1 d . U . . .
O2_3 O 0.5307(7) 0.4700(4) 0.7280(6) 0.134(6) Uani 1 1 d . U . . .
O3_3 O 0.5372(7) 0.4776(4) 0.7907(6) 0.136(6) Uani 1 1 d . U . . .
O4_3 O 0.5439(6) 0.3009(4) 0.7123(5) 0.117(5) Uani 1 1 d . U . . .
C1_3 C 0.5433(7) 0.3957(6) 0.7361(5) 0.130(5) Uani 1 1 d G U . . .
H1_3 H 0.535719 0.405294 0.712385 0.156 Uiso 1 1 calc R U . . .
C2_3 C 0.5493(7) 0.3583(5) 0.7412(6) 0.132(5) Uani 1 1 d DG U . . .
C3_3 C 0.5606(7) 0.3440(4) 0.7766(7) 0.152(6) Uani 1 1 d G U . . .
H3_3 H 0.564582 0.318958 0.780044 0.182 Uiso 1 1 calc R U . . .
C4_3 C 0.5660(8) 0.3669(6) 0.8070(5) 0.178(6) Uani 1 1 d DG U . . .
C5_3 C 0.5601(8) 0.4043(6) 0.8019(6) 0.157(6) Uani 1 1 d G U . . .
H5_3 H 0.563731 0.419668 0.822172 0.188 Uiso 1 1 calc R U . . .
C6_3 C 0.5487(7) 0.4187(3) 0.7664(7) 0.139(5) Uani 1 1 d DG U . . .
O5_3 O 0.5596(12) 0.3939(7) 0.8834(8) 0.317(10) Uani 1 1 d D U . . .
O6_3 O 0.6187(14) 0.2723(6) 0.9965(7) 0.350(10) Uani 1 1 d D U . . .
N1_3 N 0.5754(11) 0.3488(6) 0.8396(5) 0.228(6) Uani 1 1 d D U . . .
C7_3 C 0.5362(12) 0.4584(5) 0.7615(12) 0.134(5) Uani 1 1 d D U . . .
C8_3 C 0.5429(11) 0.3364(8) 0.7068(7) 0.121(5) Uani 1 1 d D U . . .
C9_3 C 0.5680(8) 0.3632(7) 0.8709(6) 0.272(7) Uani 1 1 d D U . . .
C10_3 C 0.5711(11) 0.3386(6) 0.9041(6) 0.299(8) Uani 1 1 d DG U . . .
C11_3 C 0.5757(11) 0.3013(6) 0.8996(6) 0.310(8) Uani 1 1 d DG U . . .
H11_3 H 0.565720 0.290885 0.876364 0.372 Uiso 1 1 calc R U . . .
C12_3 C 0.5951(12) 0.2796(5) 0.9298(7) 0.324(9) Uani 1 1 d DG U . . .
H12_3 H 0.598148 0.254597 0.926737 0.388 Uiso 1 1 calc R U . . .
C13_3 C 0.6099(12) 0.2951(5) 0.9645(6) 0.334(9) Uani 1 1 d DG U . . .
C14_3 C 0.6054(11) 0.3324(5) 0.9690(5) 0.328(9) Uani 1 1 d DG U . . .
H14_3 H 0.615318 0.342851 0.992234 0.393 Uiso 1 1 calc R U . . .
C15_3 C 0.5859(11) 0.3542(5) 0.9388(6) 0.316(8) Uani 1 1 d DG U . . .
H15_3 H 0.582889 0.379140 0.941861 0.380 Uiso 1 1 calc R U . . .
C16_3 C 0.6679(13) 0.2766(10) 1.0146(13) 0.377(14) Uani 1 1 d D U . . .
H16A_3 H 0.674897 0.261628 1.036232 0.565 Uiso 1 1 calc R U . . .
H16B_3 H 0.687678 0.269479 0.998125 0.565 Uiso 1 1 calc R U . . .
H16C_3 H 0.673955 0.301669 1.021460 0.565 Uiso 1 1 calc R U . . .
O1_4 O 0.5948(7) 0.3207(5) 0.6312(5) 0.120(5) Uani 1 1 d . U . . .
O2_4 O 0.6052(7) 0.2738(5) 0.6662(6) 0.121(5) Uani 1 1 d . U . . .
O3_4 O 0.7247(6) 0.3618(4) 0.5768(5) 0.115(5) Uani 1 1 d . U . . .
O4_4 O 0.7908(7) 0.3316(4) 0.5906(6) 0.113(5) Uani 1 1 d . U . . .
O5_4 O 0.8294(7) 0.2326(5) 0.6577(6) 0.170(7) Uani 1 1 d D U . . .
O6_4 O 0.9150(7) 0.1236(5) 0.7855(5) 0.158(6) Uani 1 1 d D U . . .
N1_4 N 0.7726(8) 0.2423(6) 0.6919(6) 0.134(5) Uani 1 1 d D U . . .
C1_4 C 0.6796(11) 0.3183(7) 0.6234(8) 0.109(5) Uani 1 1 d . U . . .
H1_4 H 0.659277 0.336650 0.612129 0.131 Uiso 1 1 calc R U . . .
C2_4 C 0.7261(12) 0.3148(7) 0.6172(8) 0.110(5) Uani 1 1 d D U . . .
C3_4 C 0.7587(9) 0.2901(6) 0.6410(8) 0.114(5) Uani 1 1 d . U . . .
H3A_4 H 0.771393 0.274395 0.624565 0.137 Uiso 1 1 calc R U . . .
H3B_4 H 0.785071 0.305141 0.653540 0.137 Uiso 1 1 calc R U . . .
C4_4 C 0.7482(11) 0.2672(7) 0.6681(8) 0.118(5) Uani 1 1 d D U . . .
C5_4 C 0.6951(11) 0.2694(7) 0.6659(8) 0.111(5) Uani 1 1 d . U . . .
H5_4 H 0.681268 0.252659 0.679122 0.133 Uiso 1 1 calc R U . . .
C6_4 C 0.6664(12) 0.2955(8) 0.6450(9) 0.108(5) Uani 1 1 d D U . . .
C7_4 C 0.6149(12) 0.2973(10) 0.6470(10) 0.115(5) Uani 1 1 d D U . . .
C8_4 C 0.7532(12) 0.3376(10) 0.5949(10) 0.112(5) Uani 1 1 d D U . . .
C9_4 C 0.8111(7) 0.2262(5) 0.6843(5) 0.146(6) Uani 1 1 d D U . . .
C10_4 C 0.8367(6) 0.1981(4) 0.7104(4) 0.146(6) Uani 1 1 d DG U . . .
C11_4 C 0.8303(6) 0.1967(4) 0.7463(5) 0.144(6) Uani 1 1 d DG U . . .
H11_4 H 0.808782 0.212319 0.753754 0.173 Uiso 1 1 calc R U . . .
C12_4 C 0.8560(6) 0.1718(4) 0.7712(4) 0.145(6) Uani 1 1 d DG U . . .
H12_4 H 0.851760 0.170868 0.795253 0.174 Uiso 1 1 calc R U . . .
C13_4 C 0.8882(5) 0.1484(4) 0.7601(4) 0.149(6) Uani 1 1 d DG U . . .
C14_4 C 0.8946(6) 0.1498(4) 0.7242(5) 0.149(6) Uani 1 1 d DG U . . .
H14_4 H 0.916118 0.134158 0.716793 0.179 Uiso 1 1 calc R U . . .
C15_4 C 0.8689(6) 0.1747(5) 0.6993(4) 0.148(6) Uani 1 1 d DG U . . .
H15_4 H 0.873140 0.175609 0.675294 0.178 Uiso 1 1 calc R U . . .
C16_4 C 0.9117(11) 0.1213(8) 0.8231(6) 0.160(10) Uani 1 1 d D U . . .
H16A_4 H 0.932906 0.102672 0.835345 0.240 Uiso 1 1 calc R U . . .
H16B_4 H 0.920364 0.144237 0.835031 0.240 Uiso 1 1 calc R U . . .
H16C_4 H 0.879564 0.115297 0.824311 0.240 Uiso 1 1 calc R U . . .
O1_5 O 0.8462(7) 0.3964(5) 0.5970(6) 0.135(6) Uani 1 1 d . U . . .
O2_5 O 0.7774(7) 0.4269(5) 0.5802(7) 0.129(6) Uani 1 1 d . U . . .
O3_5 O 0.7648(7) 0.5495(4) 0.6338(6) 0.129(6) Uani 1 1 d . U . . .
O4_5 O 0.8284(7) 0.5708(5) 0.6745(6) 0.143(6) Uani 1 1 d . U . . .
O5_5 O 0.9634(10) 0.5134(7) 0.7374(9) 0.292(10) Uani 1 1 d D U . . .
O6_5 O 1.1006(11) 0.4159(8) 0.8507(8) 0.343(10) Uani 1 1 d D U . . .
N1_5 N 0.9336(9) 0.4564(7) 0.7109(7) 0.225(6) Uani 1 1 d D U . . .
C1_5 C 0.8162(6) 0.4830(7) 0.6292(6) 0.139(6) Uani 1 1 d G U . . .
H1_5 H 0.788813 0.488034 0.611244 0.167 Uiso 1 1 calc R U . . .
C2_5 C 0.8387(9) 0.4495(6) 0.6295(6) 0.145(5) Uani 1 1 d DG U . . .
C3_5 C 0.8795(9) 0.4420(5) 0.6563(7) 0.163(6) Uani 1 1 d G U . . .
H3_5 H 0.894602 0.419525 0.656464 0.195 Uiso 1 1 calc R U . . .
C4_5 C 0.8979(7) 0.4680(7) 0.6827(6) 0.184(6) Uani 1 1 d DG U . . .
C5_5 C 0.8754(9) 0.5015(6) 0.6824(6) 0.167(6) Uani 1 1 d G U . . .
H5_5 H 0.887731 0.518961 0.700114 0.200 Uiso 1 1 calc R U . . .
C6_5 C 0.8345(8) 0.5090(4) 0.6556(7) 0.147(5) Uani 1 1 d DG U . . .
C7_5 C 0.8055(12) 0.5432(7) 0.6538(10) 0.137(5) Uani 1 1 d D U . . .
C8_5 C 0.8161(14) 0.4235(9) 0.5992(8) 0.135(5) Uani 1 1 d D U . . .
C9_5 C 0.9620(8) 0.4795(7) 0.7342(6) 0.266(7) Uani 1 1 d D U . . .
C10_5 C 0.9992(10) 0.4631(6) 0.7646(6) 0.295(8) Uani 1 1 d DG U . . .
C11_5 C 1.0179(10) 0.4289(6) 0.7600(6) 0.310(8) Uani 1 1 d DG U . . .
H11_5 H 1.009036 0.417037 0.737400 0.372 Uiso 1 1 calc R U . . .
C12_5 C 1.0497(10) 0.4126(6) 0.7890(7) 0.323(9) Uani 1 1 d DG U . . .
H12_5 H 1.062225 0.389706 0.785921 0.387 Uiso 1 1 calc DR U . . .
C13_5 C 1.0629(10) 0.4303(6) 0.8227(7) 0.331(9) Uani 1 1 d DG U . . .
C14_5 C 1.0443(10) 0.4645(6) 0.8274(6) 0.323(9) Uani 1 1 d DG U . . .
H14_5 H 1.053109 0.476407 0.849928 0.388 Uiso 1 1 calc R U . . .
C15_5 C 1.0124(10) 0.4809(6) 0.7983(7) 0.312(8) Uani 1 1 d DG U . . .
H15_5 H 0.999920 0.503739 0.801408 0.374 Uiso 1 1 calc R U . . .
C16_5 C 1.1052(18) 0.3780(8) 0.8598(14) 0.365(14) Uani 1 1 d D U . . .
H16A_5 H 1.132863 0.374300 0.879241 0.547 Uiso 1 1 calc DR U . . .
H16B_5 H 1.077317 0.369937 0.867735 0.547 Uiso 1 1 calc DR U . . .
H16C_5 H 1.108400 0.364341 0.838457 0.547 Uiso 1 1 calc R U . . .
O1_6 O 0.5252(7) 0.3205(4) 0.3681(7) 0.138(6) Uani 1 1 d . U . . .
O2_6 O 0.5321(7) 0.2673(5) 0.3425(5) 0.135(6) Uani 1 1 d . U . . .
O3_6 O 0.5077(7) 0.4291(4) 0.2897(5) 0.119(5) Uani 1 1 d . U . . .
O4_6 O 0.5050(7) 0.4233(4) 0.2298(5) 0.119(6) Uani 1 1 d . U . . .
O5_6 O 0.5297(8) 0.3249(6) 0.1686(6) 0.202(8) Uani 1 1 d D U . . .
O6_6 O 0.6304(9) 0.2139(6) 0.0849(6) 0.226(7) Uani 1 1 d D U . . .
N1_6 N 0.5648(9) 0.2931(5) 0.2218(6) 0.166(5) Uani 1 1 d D U . . .
C1_6 C 0.5219(6) 0.3555(6) 0.3009(6) 0.127(5) Uani 1 1 d G U . . .
H1_6 H 0.513676 0.369294 0.319518 0.153 Uiso 1 1 calc R U . . .
C2_6 C 0.5307(7) 0.3185(6) 0.3059(5) 0.133(5) Uani 1 1 d DG U . . .
C3_6 C 0.5430(7) 0.2979(3) 0.2781(7) 0.139(5) Uani 1 1 d G U . . .
H3_6 H 0.548895 0.273070 0.281456 0.166 Uiso 1 1 calc R U . . .
C4_6 C 0.5463(7) 0.3144(6) 0.2451(5) 0.145(5) Uani 1 1 d DG U . . .
C5_6 C 0.5374(7) 0.3514(6) 0.2400(5) 0.137(5) Uani 1 1 d G U . . .
H5_6 H 0.539669 0.362456 0.217934 0.164 Uiso 1 1 calc R U . . .
C6_6 C 0.5252(6) 0.3720(3) 0.2679(7) 0.127(5) Uani 1 1 d DG U . . .
C7_6 C 0.5089(12) 0.4105(5) 0.2598(11) 0.120(5) Uani 1 1 d D U . . .
C8_6 C 0.5285(12) 0.3005(10) 0.3417(7) 0.135(5) Uani 1 1 d D U . . .
C9_6 C 0.5542(7) 0.2992(6) 0.1859(6) 0.186(6) Uani 1 1 d D U . . .
C10_6 C 0.5724(8) 0.2743(5) 0.1601(5) 0.204(6) Uani 1 1 d DG U . . .
C11_6 C 0.5641(7) 0.2841(5) 0.1232(5) 0.217(7) Uani 1 1 d DG U . . .
H11_6 H 0.545092 0.304204 0.114683 0.260 Uiso 1 1 calc R U . . .
C12_6 C 0.5842(8) 0.2639(5) 0.0988(5) 0.218(7) Uani 1 1 d DG U . . .
H12_6 H 0.578630 0.270498 0.074115 0.262 Uiso 1 1 calc R U . . .
C13_6 C 0.6126(8) 0.2339(5) 0.1115(5) 0.218(7) Uani 1 1 d DG U . . .
C14_6 C 0.6209(7) 0.2241(5) 0.1485(5) 0.216(7) Uani 1 1 d DG U . . .
H14_6 H 0.639932 0.204074 0.156955 0.259 Uiso 1 1 calc R U . . .
C15_6 C 0.6008(8) 0.2443(5) 0.1728(5) 0.211(7) Uani 1 1 d DG U . . .
H15_6 H 0.606395 0.237779 0.197525 0.253 Uiso 1 1 calc R U . . .
C16_6 C 0.6619(12) 0.1854(8) 0.0968(10) 0.239(11) Uani 1 1 d D U . . .
H16A_6 H 0.670896 0.174388 0.075896 0.359 Uiso 1 1 calc R U . . .
H16B_6 H 0.689862 0.194624 0.113387 0.359 Uiso 1 1 calc R U . . .
H16C_6 H 0.646842 0.167553 0.109226 0.359 Uiso 1 1 calc R U . . .
O1_7 O 0.8477(7) 0.3942(5) 0.5233(6) 0.135(6) Uani 1 1 d . U . . .
O2_7 O 0.7774(8) 0.4202(4) 0.5083(6) 0.129(6) Uani 1 1 d . U . . .
O3_7 O 0.7613(8) 0.5283(4) 0.4310(6) 0.130(6) Uani 1 1 d . U . . .
O4_7 O 0.8199(6) 0.5467(5) 0.4046(6) 0.130(6) Uani 1 1 d . U . . .
O5_7 O 0.9454(9) 0.4654(7) 0.4038(7) 0.251(9) Uani 1 1 d D U . . .
O6_7 O 1.1705(7) 0.4593(7) 0.4282(7) 0.216(7) Uani 1 1 d D U . . .
N1_7 N 0.9526(6) 0.4570(7) 0.4607(7) 0.182(6) Uani 1 1 d D U . . .
C1_7 C 0.8117(6) 0.4677(6) 0.4653(6) 0.135(5) Uani 1 1 d G U . . .
H1_7 H 0.780638 0.469895 0.468464 0.162 Uiso 1 1 calc R U . . .
C2_7 C 0.8403(9) 0.4391(5) 0.4820(5) 0.134(5) Uani 1 1 d DG U . . .
C3_7 C 0.8867(8) 0.4358(5) 0.4773(5) 0.145(5) Uani 1 1 d G U . . .
H3_7 H 0.905876 0.416739 0.488401 0.174 Uiso 1 1 calc R U . . .
C4_7 C 0.9046(6) 0.4610(7) 0.4559(6) 0.157(5) Uani 1 1 d DG U . . .
C5_7 C 0.8760(9) 0.4896(5) 0.4392(5) 0.147(6) Uani 1 1 d G U . . .
H5_7 H 0.887926 0.506451 0.424954 0.176 Uiso 1 1 calc R U . . .
C6_7 C 0.8296(8) 0.4929(4) 0.4440(5) 0.134(5) Uani 1 1 d DG U . . .
C7_7 C 0.8020(13) 0.5239(7) 0.4231(9) 0.129(5) Uani 1 1 d D U . . .
C8_7 C 0.8188(13) 0.4171(9) 0.5085(8) 0.132(5) Uani 1 1 d D U . . .
C9_7 C 0.9743(7) 0.4592(6) 0.4335(7) 0.209(6) Uani 1 1 d D U . . .
C16_7 C 1.2056(11) 0.4747(9) 0.4578(8) 0.207(11) Uani 1 1 d D U . . .
H16A_7 H 1.236162 0.474329 0.451424 0.310 Uiso 1 1 calc R U . . .
H16B_7 H 1.197034 0.499377 0.461901 0.310 Uiso 1 1 calc R U . . .
H16C_7 H 1.207005 0.460695 0.479785 0.310 Uiso 1 1 calc R U . . .
C10_7 C 1.0261(6) 0.4560(6) 0.4330(6) 0.220(6) Uani 1 1 d DG U . . .
C11_7 C 1.0397(7) 0.4462(6) 0.4007(5) 0.227(7) Uani 1 1 d DG U . . .
H11_7 H 1.016678 0.439578 0.379977 0.272 Uiso 1 1 calc R U . . .
C12_7 C 1.0876(7) 0.4465(6) 0.3993(5) 0.225(7) Uani 1 1 d DG U . . .
H12_7 H 1.096651 0.439981 0.377690 0.270 Uiso 1 1 calc R U . . .
C13_7 C 1.1219(6) 0.4565(6) 0.4303(5) 0.219(7) Uani 1 1 d DG U . . .
C14_7 C 1.1084(7) 0.4662(6) 0.4626(5) 0.217(7) Uani 1 1 d DG U . . .
H14_7 H 1.131365 0.472853 0.483293 0.260 Uiso 1 1 calc R U . . .
C15_7 C 1.0605(7) 0.4659(6) 0.4640(5) 0.221(7) Uani 1 1 d DG U . . .
H15_7 H 1.051392 0.472451 0.485581 0.265 Uiso 1 1 calc R U . . .
O1_8 O 0.6922(6) 0.6162(5) 0.3972(6) 0.136(6) Uani 1 1 d . U . . .
O2_8 O 0.7538(7) 0.6347(5) 0.3743(6) 0.138(6) Uani 1 1 d . U . . .
O3_8 O 0.5471(7) 0.6820(5) 0.3656(6) 0.133(6) Uani 1 1 d . U . . .
O4_8 O 0.5373(7) 0.7318(5) 0.3297(6) 0.131(6) Uani 1 1 d . U . . .
C1_8 C 0.6339(8) 0.6754(5) 0.3631(6) 0.139(5) Uani 1 1 d G U . . .
H1_8 H 0.618752 0.657479 0.373985 0.166 Uiso 1 1 calc R U . . .
C2_8 C 0.6084(5) 0.7056(6) 0.3470(6) 0.137(5) Uani 1 1 d DG U . . .
C3_8 C 0.6310(8) 0.7325(4) 0.3308(6) 0.151(6) Uani 1 1 d G U . . .
H3_8 H 0.613950 0.752697 0.320029 0.181 Uiso 1 1 calc R U . . .
C4_8 C 0.6791(8) 0.7291(5) 0.3307(6) 0.163(5) Uani 1 1 d DG U . . .
C5_8 C 0.7046(5) 0.6989(6) 0.3468(6) 0.155(6) Uani 1 1 d G U . . .
H5_8 H 0.736803 0.696660 0.346697 0.186 Uiso 1 1 calc R U . . .
C6_8 C 0.6820(8) 0.6721(4) 0.3630(5) 0.143(5) Uani 1 1 d DG U . . .
O6_8 O 0.8150(9) 0.8956(6) 0.2690(8) 0.249(8) Uani 1 1 d D U . . .
N1_8 N 0.6952(8) 0.7591(5) 0.3160(8) 0.184(6) Uani 1 1 d D U . . .
C7_8 C 0.7116(12) 0.6396(7) 0.3795(10) 0.137(5) Uani 1 1 d D U . . .
C8_8 C 0.5558(8) 0.7053(10) 0.3471(11) 0.134(5) Uani 1 1 d D U . . .
C9_8 C 0.7373(9) 0.7735(7) 0.3299(9) 0.201(7) Uani 1 1 d D U . . .
H9_8 H 0.755615 0.763794 0.351591 0.242 Uiso 1 1 calc R U . . .
C11_8 C 0.7272(8) 0.8285(9) 0.2884(11) 0.215(8) Uani 0.5 1 d DG U P . .
H11_8 H 0.694463 0.824588 0.282569 0.258 Uiso 0.5 1 calc R U P . .
C12_8 C 0.7465(8) 0.8579(9) 0.2732(11) 0.222(9) Uani 0.5 1 d DG U P . .
H12_8 H 0.726669 0.873677 0.257212 0.266 Uiso 0.5 1 calc R U P . .
C13_8 C 0.7955(8) 0.8637(8) 0.2819(12) 0.229(8) Uani 0.5 1 d DG U P . .
C14_8 C 0.8252(7) 0.8401(8) 0.3058(12) 0.221(9) Uani 0.5 1 d DG U P . .
H14_8 H 0.857948 0.844022 0.311567 0.265 Uiso 0.5 1 calc R U P . .
C15_8 C 0.8059(8) 0.8107(8) 0.3209(11) 0.216(8) Uani 0.5 1 d DG U P . .
H15_8 H 0.825742 0.794933 0.336924 0.259 Uiso 0.5 1 calc R U P . .
C10_8 C 0.7569(8) 0.8049(8) 0.3123(11) 0.210(8) Uani 0.5 1 d DG U P . .
C16_8 C 0.8564(12) 0.9134(8) 0.2906(10) 0.275(13) Uani 1 1 d D U . . .
H16A_8 H 0.864163 0.934170 0.277416 0.413 Uiso 1 1 calc R U . . .
H16B_8 H 0.849971 0.921069 0.313651 0.413 Uiso 1 1 calc R U . . .
H16C_8 H 0.882816 0.896694 0.295097 0.413 Uiso 1 1 calc R U . . .
O1_9 O 0.8263(8) 0.6283(5) 0.6267(8) 0.149(6) Uani 1 1 d . U . . .
O2_9 O 0.7630(9) 0.6100(5) 0.5889(6) 0.143(6) Uani 1 1 d . U . . .
O3_9 O 0.7567(8) 0.5977(5) 0.4594(6) 0.133(5) Uani 1 1 d . U . . .
O4_9 O 0.8176(7) 0.6142(5) 0.4349(8) 0.138(6) Uani 1 1 d . U . . .
O5_9 O 0.9402(11) 0.6969(8) 0.5113(9) 0.318(11) Uani 1 1 d D U . . .
O6_9 O 1.1690(8) 0.6740(9) 0.5849(11) 0.358(12) Uani 1 1 d D U . . .
N1_9 N 0.9433(14) 0.6500(9) 0.5438(10) 0.239(7) Uani 1 1 d D U . . .
C1_9 C 0.7958(13) 0.6177(8) 0.5293(12) 0.147(6) Uani 1 1 d . U . . .
H1_9 H 0.765008 0.608337 0.525074 0.177 Uiso 1 1 calc R U . . .
C2_9 C 0.8205(17) 0.6225(9) 0.5055(13) 0.150(5) Uani 1 1 d D U . . .
C3_9 C 0.8612(16) 0.6340(8) 0.5054(11) 0.169(6) Uani 1 1 d . U . . .
H3_9 H 0.870056 0.636281 0.482903 0.203 Uiso 1 1 calc R U . . .
C4_9 C 0.8956(14) 0.6442(10) 0.5391(16) 0.195(6) Uani 1 1 d D U . . .
C5_9 C 0.8665(15) 0.6441(9) 0.5680(11) 0.174(6) Uani 1 1 d . U . . .
H5_9 H 0.879074 0.655073 0.590607 0.209 Uiso 1 1 calc R U . . .
C6_9 C 0.8232(17) 0.6289(9) 0.5626(13) 0.153(5) Uani 1 1 d D U . . .
C7_9 C 0.7994(16) 0.6220(10) 0.5941(14) 0.148(5) Uani 1 1 d D U . . .
C8_9 C 0.8005(16) 0.6136(9) 0.4658(13) 0.139(5) Uani 1 1 d D U . . .
C9_9 C 0.9679(9) 0.6767(9) 0.5330(8) 0.284(7) Uani 1 1 d D U . . .
C15_9 C 1.0432(9) 0.6431(6) 0.5603(9) 0.331(9) Uani 1 1 d DG U . . .
H15_9 H 1.026096 0.621361 0.557285 0.397 Uiso 1 1 calc R U . . .
C10_9 C 1.0196(8) 0.6760(7) 0.5518(8) 0.314(8) Uani 1 1 d DG U . . .
C11_9 C 1.0452(9) 0.7085(6) 0.5563(9) 0.334(9) Uani 1 1 d DG U . . .
H11_9 H 1.029392 0.730530 0.550678 0.400 Uiso 1 1 calc R U . . .
C12_9 C 1.0944(9) 0.7079(6) 0.5693(9) 0.342(9) Uani 1 1 d DG U . . .
H12_9 H 1.111490 0.729599 0.572356 0.410 Uiso 1 1 calc R U . . .
C13_9 C 1.1180(8) 0.6749(7) 0.5778(9) 0.344(9) Uani 1 1 d DG U . . .
C14_9 C 1.0924(9) 0.6425(6) 0.5733(9) 0.341(9) Uani 1 1 d DG U . . .
H14_9 H 1.108195 0.620430 0.578964 0.409 Uiso 1 1 calc R U . . .
O1_10 O 0.5130(6) 0.2878(5) 0.5911(5) 0.115(5) Uani 1 1 d . U . . .
O2_10 O 0.5194(7) 0.2379(4) 0.6238(6) 0.127(6) Uani 1 1 d . U . . .
O3_10 O 0.5132(7) 0.2729(5) 0.4601(5) 0.142(6) Uani 1 1 d . U . . .
O4_10 O 0.5162(8) 0.2203(4) 0.4359(7) 0.141(6) Uani 1 1 d . U . . .
N1_10 N 0.4985(10) 0.1346(4) 0.5381(8) 0.177(7) Uani 1 1 d D U . . .
C1_10 C 0.5140(7) 0.2459(3) 0.5285(7) 0.135(5) Uani 1 1 d G U . . .
H1_10 H 0.517779 0.270939 0.526411 0.162 Uiso 1 1 calc R U . . .
C2_10 C 0.5130(7) 0.2307(5) 0.5625(5) 0.132(5) Uani 1 1 d DG U . . .
C3_10 C 0.5073(7) 0.1933(6) 0.5656(5) 0.145(6) Uani 1 1 d G U . . .
H3_10 H 0.506639 0.183065 0.588351 0.175 Uiso 1 1 calc R U . . .
C4_10 C 0.5025(7) 0.1712(3) 0.5346(7) 0.157(6) Uani 1 1 d DG U . . .
C5_10 C 0.5035(7) 0.1864(5) 0.5006(6) 0.148(6) Uani 1 1 d DG U . . .
H5_10 H 0.500271 0.171656 0.479923 0.178 Uiso 1 1 calc R U . . .
C6_10 C 0.5092(7) 0.2238(6) 0.4975(5) 0.138(5) Uani 1 1 d DG U . . .
C7_10 C 0.5167(12) 0.2394(10) 0.4620(7) 0.140(5) Uani 1 1 d D U . . .
C8_10 C 0.5161(11) 0.2550(9) 0.5954(7) 0.121(5) Uani 1 1 d D U . . .
C9_10 C 0.4848(15) 0.1150(8) 0.5068(8) 0.220(11) Uani 1 1 d D U . . .
O1_11 O 0.7554(8) 0.5680(5) 0.3435(6) 0.137(6) Uani 1 1 d . U . . .
O2_11 O 0.6937(7) 0.5473(5) 0.3687(7) 0.135(6) Uani 1 1 d . U . . .
O3_11 O 0.5573(8) 0.4951(5) 0.2904(6) 0.135(6) Uani 1 1 d . U . . .
O4_11 O 0.5556(8) 0.4882(5) 0.2295(7) 0.146(6) Uani 1 1 d . U . . .
O5_11 O 0.6762(11) 0.4944(8) 0.1732(8) 0.276(9) Uani 1 1 d D U . . .
N1_11 N 0.7195(9) 0.5156(9) 0.2178(7) 0.226(6) Uani 1 1 d D U . . .
C1_11 C 0.6447(11) 0.5221(6) 0.3005(7) 0.151(6) Uani 1 1 d G U . . .
H1_11 H 0.628841 0.524053 0.319675 0.181 Uiso 1 1 calc R U . . .
C2_11 C 0.6218(6) 0.5069(5) 0.2671(10) 0.154(5) Uani 1 1 d DG U . . .
C3_11 C 0.6455(11) 0.5039(5) 0.2385(6) 0.174(6) Uani 1 1 d G U . . .
H3_11 H 0.630145 0.493743 0.216093 0.209 Uiso 1 1 calc R U . . .
C4_11 C 0.6923(11) 0.5161(6) 0.2433(7) 0.191(6) Uani 1 1 d DG U . . .
C5_11 C 0.7152(6) 0.5313(5) 0.2768(10) 0.171(6) Uani 1 1 d G U . . .
H5_11 H 0.746512 0.539424 0.280043 0.205 Uiso 1 1 calc R U . . .
C6_11 C 0.6915(11) 0.5343(5) 0.3054(6) 0.152(5) Uani 1 1 d DG U . . .
C7_11 C 0.7130(15) 0.5513(9) 0.3419(7) 0.140(5) Uani 1 1 d D U . . .
C8_11 C 0.5712(9) 0.4955(10) 0.2649(13) 0.143(6) Uani 1 1 d D U . . .
C9_11 C 0.7200(11) 0.4947(7) 0.1884(8) 0.248(8) Uani 1 1 d D U . . .
C10_11 C 0.7604(13) 0.4744(11) 0.1746(12) 0.271(11) Uani 1 1 d D U . . .
O1_12 O 0.5894(8) 0.2971(5) 0.4314(6) 0.144(6) Uani 1 1 d . U . . .
O2_12 O 0.5960(8) 0.2433(5) 0.4108(6) 0.150(6) Uani 1 1 d . U . . .
O3_12 O 0.7262(7) 0.3563(5) 0.5082(6) 0.136(6) Uani 1 1 d . U . . .
O4_12 O 0.7961(8) 0.3248(4) 0.5193(6) 0.137(6) Uani 1 1 d . U . . .
O5_12 O 0.7313(10) 0.1840(7) 0.3959(8) 0.271(10) Uani 1 1 d D U . . .
N1_12 N 0.7723(9) 0.2120(6) 0.4491(8) 0.203(7) Uani 1 1 d D U . . .
C1_12 C 0.6849(9) 0.2992(5) 0.4593(6) 0.148(6) Uani 1 1 d G U . . .
H1_12 H 0.665531 0.318812 0.462092 0.177 Uiso 1 1 calc R U . . .
C2_12 C 0.7333(9) 0.3000(5) 0.4759(5) 0.146(5) Uani 1 1 d DG U . . .
C3_12 C 0.7623(6) 0.2708(7) 0.4717(6) 0.160(6) Uani 1 1 d G U . . .
H3_12 H 0.794592 0.271284 0.482828 0.193 Uiso 1 1 calc R U . . .
C4_12 C 0.7430(9) 0.2407(5) 0.4510(7) 0.174(6) Uani 1 1 d DG U . . .
C5_12 C 0.6947(10) 0.2399(5) 0.4344(6) 0.162(6) Uani 1 1 d G U . . .
H5_12 H 0.681743 0.219768 0.420563 0.194 Uiso 1 1 calc R U . . .
C6_12 C 0.6656(6) 0.2692(7) 0.4386(6) 0.150(5) Uani 1 1 d DG U . . .
C7_12 C 0.6124(8) 0.2727(10) 0.4258(10) 0.147(6) Uani 1 1 d D U . . .
C8_12 C 0.7508(14) 0.3298(7) 0.5032(8) 0.137(5) Uani 1 1 d D U . . .
C9_12 C 0.7633(10) 0.1833(8) 0.4257(7) 0.230(8) Uani 1 1 d D U . . .
C10_12 C 0.7961(14) 0.1491(9) 0.4359(11) 0.246(12) Uani 1 1 d D U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_6 Cu1 O3_10 168.3(8) 3_666 3_666 ?
O1_6 Cu1 O1_12 89.8(9) 3_666 3_666 ?
O3_10 Cu1 O1_12 88.9(9) 3_666 3_666 ?
O1_6 Cu1 O2_1 90.2(8) 3_666 . ?
O3_10 Cu1 O2_1 88.6(8) 3_666 . ?
O1_12 Cu1 O2_1 167.5(8) 3_666 . ?
O1_6 Cu1 O1 97.0(8) 3_666 . ?
O3_10 Cu1 O1 94.7(8) 3_666 . ?
O1_12 Cu1 O1 96.0(8) 3_666 . ?
O2_1 Cu1 O1 96.4(8) . . ?
O1_6 Cu1 Cu2 85.1(6) 3_666 . ?
O3_10 Cu1 Cu2 83.2(6) 3_666 . ?
O1_12 Cu1 Cu2 83.5(6) 3_666 . ?
O2_1 Cu1 Cu2 84.1(5) . . ?
O1 Cu1 Cu2 177.8(6) . . ?
O4_10 Cu2 O2_6 164.3(8) 3_666 3_666 ?
O4_10 Cu2 O2_12 87.1(9) 3_666 3_666 ?
O2_6 Cu2 O2_12 90.7(8) 3_666 3_666 ?
O4_10 Cu2 O1_1 88.3(9) 3_666 . ?
O2_6 Cu2 O1_1 90.3(8) 3_666 . ?
O2_12 Cu2 O1_1 166.5(8) 3_666 . ?
O4_10 Cu2 O2 96.4(8) 3_666 . ?
O2_6 Cu2 O2 99.3(8) 3_666 . ?
O2_12 Cu2 O2 101.3(8) 3_666 . ?
O1_1 Cu2 O2 91.8(8) . . ?
O4_10 Cu2 Cu1 82.2(5) 3_666 . ?
O2_6 Cu2 Cu1 82.1(6) 3_666 . ?
O2_12 Cu2 Cu1 82.2(6) 3_666 . ?
O1_1 Cu2 Cu1 84.6(5) . . ?
O2 Cu2 Cu1 176.2(7) . . ?
O3_5 Cu3 O3_1 169.6(8) . . ?
O3_5 Cu3 O1_2 89.2(8) . . ?
O3_1 Cu3 O1_2 85.8(8) . . ?
O3_5 Cu3 O2_9 90.4(9) . . ?
O3_1 Cu3 O2_9 92.3(8) . . ?
O1_2 Cu3 O2_9 166.0(9) . . ?
O3_5 Cu3 O3 94.5(8) . . ?
O3_1 Cu3 O3 95.2(8) . . ?
O1_2 Cu3 O3 98.6(9) . . ?
O2_9 Cu3 O3 95.4(9) . . ?
O3_5 Cu3 Cu4 85.3(6) . . ?
O3_1 Cu3 Cu4 85.0(5) . . ?
O1_2 Cu3 Cu4 83.0(6) . . ?
O2_9 Cu3 Cu4 83.0(6) . . ?
O3 Cu3 Cu4 178.4(7) . . ?
O4_5 Cu4 O2_2 89.2(8) . . ?
O4_5 Cu4 O4_1 165.6(8) . . ?
O2_2 Cu4 O4_1 88.2(8) . . ?
O4_5 Cu4 O1_9 88.5(9) . . ?
O2_2 Cu4 O1_9 168.9(9) . . ?
O4_1 Cu4 O1_9 91.4(8) . . ?
O4_5 Cu4 O4 93.0(9) . . ?
O2_2 Cu4 O4 94.0(9) . . ?
O4_1 Cu4 O4 101.3(8) . . ?
O1_9 Cu4 O4 96.9(10) . . ?
O4_5 Cu4 Cu3 82.7(6) . . ?
O2_2 Cu4 Cu3 85.7(6) . . ?
O4_1 Cu4 Cu3 83.0(5) . . ?
O1_9 Cu4 Cu3 83.2(7) . . ?
O4 Cu4 Cu3 175.6(7) . . ?
O1_8 Cu5 O2_11 90.6(8) . . ?
O1_8 Cu5 O3_9 89.2(8) . . ?
O2_11 Cu5 O3_9 169.8(9) . . ?
O1_8 Cu5 O3_7 167.6(9) . . ?
O2_11 Cu5 O3_7 88.9(8) . . ?
O3_9 Cu5 O3_7 89.0(8) . . ?
O1_8 Cu5 O5 96.7(9) . . ?
O2_11 Cu5 O5 94.9(10) . . ?
O3_9 Cu5 O5 95.3(10) . . ?
O3_7 Cu5 O5 95.7(9) . . ?
O1_8 Cu5 Cu6 84.6(7) . . ?
O2_11 Cu5 Cu6 87.1(6) . . ?
O3_9 Cu5 Cu6 82.7(6) . . ?
O3_7 Cu5 Cu6 82.9(6) . . ?
O5 Cu5 Cu6 177.6(8) . . ?
O2_8 Cu6 O4_7 168.2(9) . . ?
O2_8 Cu6 O1_11 89.7(8) . . ?
O4_7 Cu6 O1_11 89.5(8) . . ?
O2_8 Cu6 O4_9 88.2(8) . . ?
O4_7 Cu6 O4_9 90.3(8) . . ?
O1_11 Cu6 O4_9 168.5(10) . . ?
O2_8 Cu6 O6 94.1(8) . . ?
O4_7 Cu6 O6 97.7(8) . . ?
O1_11 Cu6 O6 94.3(9) . . ?
O4_9 Cu6 O6 97.1(9) . . ?
O2_8 Cu6 Cu5 83.1(7) . . ?
O4_7 Cu6 Cu5 85.2(6) . . ?
O1_11 Cu6 Cu5 83.2(7) . . ?
O4_9 Cu6 Cu5 85.4(7) . . ?
O6 Cu6 Cu5 176.2(6) . . ?
O2_3 Cu7 O3_6 169.2(9) 3_666 . ?
O2_3 Cu7 O3_2 89.8(8) 3_666 3_666 ?
O3_6 Cu7 O3_2 91.1(7) . 3_666 ?
O2_3 Cu7 O3_11 88.5(8) 3_666 . ?
O3_6 Cu7 O3_11 88.3(8) . . ?
O3_2 Cu7 O3_11 167.3(9) 3_666 . ?
O2_3 Cu7 O7 97.3(8) 3_666 . ?
O3_6 Cu7 O7 93.3(8) . . ?
O3_2 Cu7 O7 95.7(8) 3_666 . ?
O3_11 Cu7 O7 97.0(8) . . ?
O2_3 Cu7 Cu8 84.9(7) 3_666 . ?
O3_6 Cu7 Cu8 84.6(6) . . ?
O3_2 Cu7 Cu8 81.4(6) 3_666 . ?
O3_11 Cu7 Cu8 85.9(6) . . ?
O7 Cu7 Cu8 176.3(5) . . ?
O4_6 Cu8 O3_3 168.9(9) . 3_666 ?
O4_6 Cu8 O4_2 88.7(8) . 3_666 ?
O3_3 Cu8 O4_2 88.9(9) 3_666 3_666 ?
O4_6 Cu8 O4_11 88.8(8) . . ?
O3_3 Cu8 O4_11 91.3(8) 3_666 . ?
O4_2 Cu8 O4_11 167.4(10) 3_666 . ?
O4_6 Cu8 O8 98.4(8) . . ?
O3_3 Cu8 O8 92.8(8) 3_666 . ?
O4_2 Cu8 O8 98.7(9) 3_666 . ?
O4_11 Cu8 O8 93.9(9) . . ?
O4_6 Cu8 Cu7 83.3(6) . . ?
O3_3 Cu8 Cu7 85.6(6) 3_666 . ?
O4_2 Cu8 Cu7 83.4(7) 3_666 . ?
O4_11 Cu8 Cu7 84.0(7) . . ?
O8 Cu8 Cu7 177.3(6) . . ?
O3_12 Cu9 O2_5 167.7(8) . . ?
O3_12 Cu9 O2_7 93.4(9) . . ?
O2_5 Cu9 O2_7 88.5(9) . . ?
O3_12 Cu9 O3_4 83.3(8) . . ?
O2_5 Cu9 O3_4 92.5(8) . . ?
O2_7 Cu9 O3_4 168.7(8) . . ?
O3_12 Cu9 O9 102.7(9) . . ?
O2_5 Cu9 O9 89.3(8) . . ?
O2_7 Cu9 O9 93.3(9) . . ?
O3_4 Cu9 O9 98.0(9) . . ?
O3_12 Cu9 Cu10 85.2(6) . . ?
O2_5 Cu9 Cu10 82.9(6) . . ?
O2_7 Cu9 Cu10 83.7(6) . . ?
O3_4 Cu9 Cu10 85.2(6) . . ?
O9 Cu9 Cu10 171.7(7) . . ?
O1_5 Cu10 O4_4 92.0(8) . . ?
O1_5 Cu10 O4_12 168.5(9) . . ?
O4_4 Cu10 O4_12 84.9(8) . . ?
O1_5 Cu10 O1_7 87.0(8) . . ?
O4_4 Cu10 O1_7 163.6(8) . . ?
O4_12 Cu10 O1_7 92.9(8) . . ?
O1_5 Cu10 O10 96.2(8) . . ?
O4_4 Cu10 O10 98.7(7) . . ?
O4_12 Cu10 O10 95.2(7) . . ?
O1_7 Cu10 O10 97.7(8) . . ?
O1_5 Cu10 Cu9 84.8(6) . . ?
O4_4 Cu10 Cu9 80.7(5) . . ?
O4_12 Cu10 Cu9 83.7(6) . . ?
O1_7 Cu10 Cu9 83.0(6) . . ?
O10 Cu10 Cu9 178.8(5) . . ?
O1_10 Cu11 O1_3 166.2(7) . . ?
O1_10 Cu11 O1_4 88.4(8) . . ?
O1_3 Cu11 O1_4 89.5(8) . . ?
O1_10 Cu11 O3_8 90.3(8) . 3_666 ?
O1_3 Cu11 O3_8 89.4(9) . 3_666 ?
O1_4 Cu11 O3_8 169.9(8) . 3_666 ?
O1_10 Cu11 O11 101.6(7) . . ?
O1_3 Cu11 O11 92.2(7) . . ?
O1_4 Cu11 O11 97.1(8) . . ?
O3_8 Cu11 O11 93.0(8) 3_666 . ?
O1_10 Cu11 Cu12 83.4(5) . . ?
O1_3 Cu11 Cu12 82.8(5) . . ?
O1_4 Cu11 Cu12 87.2(5) . . ?
O3_8 Cu11 Cu12 82.7(5) 3_666 . ?
O11 Cu11 Cu12 173.4(7) . . ?
O4_3 Cu12 O2_10 166.6(7) . . ?
O4_3 Cu12 O4_8 88.0(8) . 3_666 ?
O2_10 Cu12 O4_8 87.6(8) . 3_666 ?
O4_3 Cu12 O2_4 91.4(8) . . ?
O2_10 Cu12 O2_4 89.6(8) . . ?
O4_8 Cu12 O2_4 165.3(8) 3_666 . ?
O4_3 Cu12 O12 98.2(7) . . ?
O2_10 Cu12 O12 95.1(7) . . ?
O4_8 Cu12 O12 100.3(8) 3_666 . ?
O2_4 Cu12 O12 94.3(8) . . ?
O4_3 Cu12 Cu11 83.9(5) . . ?
O2_10 Cu12 Cu11 83.2(5) . . ?
O4_8 Cu12 Cu11 86.4(5) 3_666 . ?
O2_4 Cu12 Cu11 79.0(5) . . ?
O12 Cu12 Cu11 173.0(7) . . ?
C8_1 O1_1 Cu2 118.2(18) . . ?
C8_1 O2_1 Cu1 117.8(15) . . ?
C7_1 O3_1 Cu3 124.5(16) . . ?
C7_1 O4_1 Cu4 123.6(14) . . ?
C13_1 O6_1 C16_1 116.1(19) . . ?
C9_1 N1_1 C4_1 125.4(19) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 C8_1 116(2) . . ?
C1_1 C2_1 C8_1 123(2) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
N1_1 C4_1 C5_1 120.3(19) . . ?
N1_1 C4_1 C3_1 119.7(19) . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 C7_1 125(2) . . ?
C1_1 C6_1 C7_1 115(2) . . ?
O3_1 C7_1 O4_1 122.4(19) . . ?
O3_1 C7_1 C6_1 122(3) . . ?
O4_1 C7_1 C6_1 115(3) . . ?
O1_1 C8_1 O2_1 135(2) . . ?
O1_1 C8_1 C2_1 116(3) . . ?
O2_1 C8_1 C2_1 109(3) . . ?
O5_1 C9_1 N1_1 126.4(18) . . ?
O5_1 C9_1 C10_1 112.1(14) . . ?
N1_1 C9_1 C10_1 121.4(13) . . ?
C11_1 C10_1 C15_1 120.0 . . ?
C11_1 C10_1 C9_1 120.9(8) . . ?
C15_1 C10_1 C9_1 119.1(8) . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C14_1 C13_1 O6_1 119.0(8) . . ?
C12_1 C13_1 O6_1 120.7(8) . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C10_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C10_1 C15_1 H15_1 120.0 . . ?
O6_1 C16_1 H16A_1 109.5 . . ?
O6_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
O6_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C8_2 O1_2 Cu3 118.0(17) . . ?
C8_2 O2_2 Cu4 122(2) . . ?
C7_2 O3_2 Cu7 125(2) . 3_666 ?
C7_2 O4_2 Cu8 125(2) . 3_666 ?
C16_2 O6_2 C13_2 108(3) . . ?
C9_2 N1_2 C4_2 123(2) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 C8_2 112(3) . . ?
C1_2 C2_2 C8_2 128(3) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
N1_2 C4_2 C5_2 115(3) . . ?
N1_2 C4_2 C3_2 124(3) . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 C7_2 119(3) . . ?
C1_2 C6_2 C7_2 120(3) . . ?
O4_2 C7_2 O3_2 125(3) . . ?
O4_2 C7_2 C6_2 121(4) . . ?
O3_2 C7_2 C6_2 114(4) . . ?
O2_2 C8_2 O1_2 131(3) . . ?
O2_2 C8_2 C2_2 121(4) . . ?
O1_2 C8_2 C2_2 107(3) . . ?
O5_2 C9_2 N1_2 134(3) . . ?
O5_2 C9_2 C10_2 102(2) . . ?
N1_2 C9_2 C10_2 124.2(19) . . ?
C11_2 C10_2 C15_2 120.0 . . ?
C11_2 C10_2 C9_2 120.1(8) . . ?
C15_2 C10_2 C9_2 119.7(8) . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 O6_2 118.9(9) . . ?
C12_2 C13_2 O6_2 118.1(9) . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C10_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C10_2 C15_2 H15_2 120.0 . . ?
O6_2 C16_2 H16A_2 109.5 . . ?
O6_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
O6_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C8_3 O1_3 Cu11 127.2(18) . . ?
C7_3 O2_3 Cu7 121.9(17) . 3_666 ?
C7_3 O3_3 Cu8 119.0(16) . 3_666 ?
C8_3 O4_3 Cu12 123.7(15) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 C8_3 125(2) . . ?
C1_3 C2_3 C8_3 115(2) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
N1_3 C4_3 C3_3 113(2) . . ?
N1_3 C4_3 C5_3 127(2) . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 C7_3 119(2) . . ?
C1_3 C6_3 C7_3 121(2) . . ?
C13_3 O6_3 C16_3 107(2) . . ?
C9_3 N1_3 C4_3 123(2) . . ?
O3_3 C7_3 O2_3 127.4(19) . . ?
O3_3 C7_3 C6_3 118(3) . . ?
O2_3 C7_3 C6_3 114(3) . . ?
O1_3 C8_3 O4_3 122(2) . . ?
O1_3 C8_3 C2_3 124(3) . . ?
O4_3 C8_3 C2_3 114(3) . . ?
O5_3 C9_3 N1_3 139(3) . . ?
O5_3 C9_3 C10_3 102(2) . . ?
N1_3 C9_3 C10_3 118.7(18) . . ?
C11_3 C10_3 C15_3 120.0 . . ?
C11_3 C10_3 C9_3 118.6(9) . . ?
C15_3 C10_3 C9_3 117.5(9) . . ?
C10_3 C11_3 C12_3 120.0 . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C13_3 C12_3 C11_3 120.0 . . ?
C13_3 C12_3 H12_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C12_3 C13_3 C14_3 120.0 . . ?
C12_3 C13_3 O6_3 119.6(9) . . ?
C14_3 C13_3 O6_3 118.6(9) . . ?
C15_3 C14_3 C13_3 120.0 . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C10_3 120.0 . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C10_3 C15_3 H15_3 120.0 . . ?
O6_3 C16_3 H16A_3 109.5 . . ?
O6_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
O6_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C7_4 O1_4 Cu11 117(2) . . ?
C7_4 O2_4 Cu12 122(2) . . ?
C8_4 O3_4 Cu9 121(2) . . ?
C8_4 O4_4 Cu10 129(3) . . ?
C13_4 O6_4 C16_4 123.3(17) . . ?
C9_4 N1_4 C4_4 119(2) . . ?
C6_4 C1_4 C2_4 118(3) . . ?
C6_4 C1_4 H1_4 121.0 . . ?
C2_4 C1_4 H1_4 121.0 . . ?
C1_4 C2_4 C3_4 118(3) . . ?
C1_4 C2_4 C8_4 131(3) . . ?
C3_4 C2_4 C8_4 110(3) . . ?
C4_4 C3_4 C2_4 127(3) . . ?
C4_4 C3_4 H3A_4 105.6 . . ?
C2_4 C3_4 H3A_4 105.6 . . ?
C4_4 C3_4 H3B_4 105.6 . . ?
C2_4 C3_4 H3B_4 105.6 . . ?
H3A_4 C3_4 H3B_4 106.1 . . ?
N1_4 C4_4 C3_4 136(3) . . ?
N1_4 C4_4 C5_4 116(3) . . ?
C3_4 C4_4 C5_4 108(2) . . ?
C6_4 C5_4 C4_4 122(3) . . ?
C6_4 C5_4 H5_4 118.8 . . ?
C4_4 C5_4 H5_4 118.8 . . ?
C1_4 C6_4 C5_4 126(3) . . ?
C1_4 C6_4 C7_4 116(3) . . ?
C5_4 C6_4 C7_4 118(3) . . ?
O1_4 C7_4 O2_4 135(4) . . ?
O1_4 C7_4 C6_4 114(4) . . ?
O2_4 C7_4 C6_4 111(4) . . ?
O4_4 C8_4 O3_4 125(3) . . ?
O4_4 C8_4 C2_4 126(4) . . ?
O3_4 C8_4 C2_4 109(3) . . ?
O5_4 C9_4 N1_4 126.9(19) . . ?
O5_4 C9_4 C10_4 114.4(16) . . ?
N1_4 C9_4 C10_4 118.6(16) . . ?
C11_4 C10_4 C15_4 120.0 . . ?
C11_4 C10_4 C9_4 120.0(8) . . ?
C15_4 C10_4 C9_4 119.9(8) . . ?
C12_4 C11_4 C10_4 120.0 . . ?
C12_4 C11_4 H11_4 120.0 . . ?
C10_4 C11_4 H11_4 120.0 . . ?
C13_4 C12_4 C11_4 120.0 . . ?
C13_4 C12_4 H12_4 120.0 . . ?
C11_4 C12_4 H12_4 120.0 . . ?
C14_4 C13_4 C12_4 120.0 . . ?
C14_4 C13_4 O6_4 119.9(8) . . ?
C12_4 C13_4 O6_4 120.1(8) . . ?
C13_4 C14_4 C15_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C14_4 C15_4 C10_4 120.0 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C10_4 C15_4 H15_4 120.0 . . ?
O6_4 C16_4 H16A_4 109.5 . . ?
O6_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
O6_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
C8_5 O1_5 Cu10 119.8(16) . . ?
C8_5 O2_5 Cu9 127(2) . . ?
C7_5 O3_5 Cu3 129.2(19) . . ?
C7_5 O4_5 Cu4 124.5(16) . . ?
C13_5 O6_5 C16_5 123(3) . . ?
C9_5 N1_5 C4_5 123(2) . . ?
C2_5 C1_5 C6_5 120.0 . . ?
C2_5 C1_5 H1_5 120.0 . . ?
C6_5 C1_5 H1_5 120.0 . . ?
C3_5 C2_5 C1_5 120.0 . . ?
C3_5 C2_5 C8_5 124(3) . . ?
C1_5 C2_5 C8_5 116(3) . . ?
C2_5 C3_5 C4_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C4_5 C3_5 H3_5 120.0 . . ?
N1_5 C4_5 C3_5 116(2) . . ?
N1_5 C4_5 C5_5 124(2) . . ?
C3_5 C4_5 C5_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C5_5 C6_5 C7_5 125(3) . . ?
C1_5 C6_5 C7_5 115(3) . . ?
O3_5 C7_5 O4_5 118(2) . . ?
O3_5 C7_5 C6_5 128(3) . . ?
O4_5 C7_5 C6_5 114(3) . . ?
O2_5 C8_5 O1_5 126(2) . . ?
O2_5 C8_5 C2_5 125(4) . . ?
O1_5 C8_5 C2_5 110(3) . . ?
O5_5 C9_5 N1_5 134(3) . . ?
O5_5 C9_5 C10_5 109(2) . . ?
N1_5 C9_5 C10_5 117.4(17) . . ?
C11_5 C10_5 C15_5 120.0 . . ?
C11_5 C10_5 C9_5 119.9(8) . . ?
C15_5 C10_5 C9_5 119.9(8) . . ?
C12_5 C11_5 C10_5 120.0 . . ?
C12_5 C11_5 H11_5 120.0 . . ?
C10_5 C11_5 H11_5 120.0 . . ?
C11_5 C12_5 C13_5 120.0 . . ?
C11_5 C12_5 H12_5 120.0 . . ?
C13_5 C12_5 H12_5 120.0 . . ?
C14_5 C13_5 C12_5 120.0 . . ?
C14_5 C13_5 O6_5 119.8(8) . . ?
C12_5 C13_5 O6_5 119.6(9) . . ?
C13_5 C14_5 C15_5 120.0 . . ?
C13_5 C14_5 H14_5 120.0 . . ?
C15_5 C14_5 H14_5 120.0 . . ?
C14_5 C15_5 C10_5 120.0 . . ?
C14_5 C15_5 H15_5 120.0 . . ?
C10_5 C15_5 H15_5 120.0 . . ?
O6_5 C16_5 H16A_5 109.5 . . ?
O6_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
O6_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
C8_6 O1_6 Cu1 123.3(17) . 3_666 ?
C8_6 O2_6 Cu2 123.0(18) . 3_666 ?
C7_6 O3_6 Cu7 119.4(15) . . ?
C7_6 O4_6 Cu8 126.7(19) . . ?
C16_6 O6_6 C13_6 119(2) . . ?
C9_6 N1_6 C4_6 121(2) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C2_6 C1_6 H1_6 120.0 . . ?
C6_6 C1_6 H1_6 120.0 . . ?
C3_6 C2_6 C1_6 120.0 . . ?
C3_6 C2_6 C8_6 119(2) . . ?
C1_6 C2_6 C8_6 121(2) . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C4_6 C3_6 H3_6 120.0 . . ?
N1_6 C4_6 C3_6 115(2) . . ?
N1_6 C4_6 C5_6 124(2) . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C5_6 C6_6 C7_6 119(2) . . ?
C1_6 C6_6 C7_6 120(2) . . ?
O4_6 C7_6 O3_6 125(2) . . ?
O4_6 C7_6 C6_6 121(3) . . ?
O3_6 C7_6 C6_6 113(3) . . ?
O2_6 C8_6 O1_6 126(2) . . ?
O2_6 C8_6 C2_6 116(3) . . ?
O1_6 C8_6 C2_6 118(3) . . ?
O5_6 C9_6 N1_6 128(2) . . ?
O5_6 C9_6 C10_6 111.2(17) . . ?
N1_6 C9_6 C10_6 120.6(15) . . ?
C11_6 C10_6 C15_6 120.0 . . ?
C11_6 C10_6 C9_6 117.9(8) . . ?
C15_6 C10_6 C9_6 121.8(8) . . ?
C10_6 C11_6 C12_6 120.0 . . ?
C10_6 C11_6 H11_6 120.0 . . ?
C12_6 C11_6 H11_6 120.0 . . ?
C11_6 C12_6 C13_6 120.0 . . ?
C11_6 C12_6 H12_6 120.0 . . ?
C13_6 C12_6 H12_6 120.0 . . ?
C14_6 C13_6 C12_6 120.0 . . ?
C14_6 C13_6 O6_6 123.1(8) . . ?
C12_6 C13_6 O6_6 116.8(8) . . ?
C13_6 C14_6 C15_6 120.0 . . ?
C13_6 C14_6 H14_6 120.0 . . ?
C15_6 C14_6 H14_6 120.0 . . ?
C14_6 C15_6 C10_6 120.0 . . ?
C14_6 C15_6 H15_6 120.0 . . ?
C10_6 C15_6 H15_6 120.0 . . ?
O6_6 C16_6 H16A_6 109.5 . . ?
O6_6 C16_6 H16B_6 109.5 . . ?
H16A_6 C16_6 H16B_6 109.5 . . ?
O6_6 C16_6 H16C_6 109.5 . . ?
H16A_6 C16_6 H16C_6 109.5 . . ?
H16B_6 C16_6 H16C_6 109.5 . . ?
C8_7 O1_7 Cu10 118.3(17) . . ?
C8_7 O2_7 Cu9 123.8(19) . . ?
C7_7 O3_7 Cu5 123.7(16) . . ?
C7_7 O4_7 Cu6 125.1(19) . . ?
C13_7 O6_7 C16_7 121(2) . . ?
C9_7 N1_7 C4_7 123(2) . . ?
C2_7 C1_7 C6_7 120.0 . . ?
C2_7 C1_7 H1_7 120.0 . . ?
C6_7 C1_7 H1_7 120.0 . . ?
C3_7 C2_7 C1_7 120.0 . . ?
C3_7 C2_7 C8_7 125(3) . . ?
C1_7 C2_7 C8_7 114(3) . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C2_7 C3_7 H3_7 120.0 . . ?
C4_7 C3_7 H3_7 120.0 . . ?
N1_7 C4_7 C5_7 129(2) . . ?
N1_7 C4_7 C3_7 110(2) . . ?
C5_7 C4_7 C3_7 120.0 . . ?
C4_7 C5_7 C6_7 120.0 . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C5_7 C6_7 C1_7 120.0 . . ?
C5_7 C6_7 C7_7 114(3) . . ?
C1_7 C6_7 C7_7 126(3) . . ?
O4_7 C7_7 O3_7 123(2) . . ?
O4_7 C7_7 C6_7 123(3) . . ?
O3_7 C7_7 C6_7 112(3) . . ?
O2_7 C8_7 O1_7 130(2) . . ?
O2_7 C8_7 C2_7 120(3) . . ?
O1_7 C8_7 C2_7 109(3) . . ?
O5_7 C9_7 N1_7 111(2) . . ?
O5_7 C9_7 C10_7 118(2) . . ?
N1_7 C9_7 C10_7 130.8(18) . . ?
O6_7 C16_7 H16A_7 109.5 . . ?
O6_7 C16_7 H16B_7 109.5 . . ?
H16A_7 C16_7 H16B_7 109.5 . . ?
O6_7 C16_7 H16C_7 109.5 . . ?
H16A_7 C16_7 H16C_7 109.5 . . ?
H16B_7 C16_7 H16C_7 109.5 . . ?
C11_7 C10_7 C15_7 120.0 . . ?
C11_7 C10_7 C9_7 120.0(8) . . ?
C15_7 C10_7 C9_7 119.7(8) . . ?
C10_7 C11_7 C12_7 120.0 . . ?
C10_7 C11_7 H11_7 120.0 . . ?
C12_7 C11_7 H11_7 120.0 . . ?
C13_7 C12_7 C11_7 120.0 . . ?
C13_7 C12_7 H12_7 120.0 . . ?
C11_7 C12_7 H12_7 120.0 . . ?
C12_7 C13_7 C14_7 120.0 . . ?
C12_7 C13_7 O6_7 120.2(8) . . ?
C14_7 C13_7 O6_7 119.7(8) . . ?
C13_7 C14_7 C15_7 120.0 . . ?
C13_7 C14_7 H14_7 120.0 . . ?
C15_7 C14_7 H14_7 120.0 . . ?
C14_7 C15_7 C10_7 120.0 . . ?
C14_7 C15_7 H15_7 120.0 . . ?
C10_7 C15_7 H15_7 120.0 . . ?
C7_8 O1_8 Cu5 124.9(18) . . ?
C7_8 O2_8 Cu6 126.1(17) . . ?
C8_8 O3_8 Cu11 117.4(17) . 3_666 ?
C8_8 O4_8 Cu12 112.3(16) . 3_666 ?
C2_8 C1_8 C6_8 120.0 . . ?
C2_8 C1_8 H1_8 120.0 . . ?
C6_8 C1_8 H1_8 120.0 . . ?
C3_8 C2_8 C1_8 120.0 . . ?
C3_8 C2_8 C8_8 125(2) . . ?
C1_8 C2_8 C8_8 115(2) . . ?
C2_8 C3_8 C4_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C4_8 C3_8 H3_8 120.0 . . ?
N1_8 C4_8 C3_8 111(2) . . ?
N1_8 C4_8 C5_8 129(2) . . ?
C3_8 C4_8 C5_8 120.0 . . ?
C6_8 C5_8 C4_8 120.0 . . ?
C6_8 C5_8 H5_8 120.0 . . ?
C4_8 C5_8 H5_8 120.0 . . ?
C5_8 C6_8 C1_8 120.0 . . ?
C5_8 C6_8 C7_8 117(2) . . ?
C1_8 C6_8 C7_8 123(2) . . ?
C13_8 O6_8 C16_8 121.6(17) . . ?
C9_8 N1_8 C4_8 122(2) . . ?
O1_8 C7_8 O2_8 121.0(19) . . ?
O1_8 C7_8 C6_8 118(3) . . ?
O2_8 C7_8 C6_8 121(3) . . ?
O3_8 C8_8 O4_8 141(2) . . ?
O3_8 C8_8 C2_8 111(3) . . ?
O4_8 C8_8 C2_8 108(3) . . ?
N1_8 C9_8 C10_8 122.5(19) . . ?
N1_8 C9_8 H9_8 118.7 . . ?
C10_8 C9_8 H9_8 118.7 . . ?
C12_8 C11_8 C10_8 120.0 . . ?
C12_8 C11_8 H11_8 120.0 . . ?
C10_8 C11_8 H11_8 120.0 . . ?
C11_8 C12_8 C13_8 120.0 . . ?
C11_8 C12_8 H12_8 120.0 . . ?
C13_8 C12_8 H12_8 120.0 . . ?
C12_8 C13_8 C14_8 120.0 . . ?
C12_8 C13_8 O6_8 120.1(9) . . ?
C14_8 C13_8 O6_8 119.6(9) . . ?
C13_8 C14_8 C15_8 120.0 . . ?
C13_8 C14_8 H14_8 120.0 . . ?
C15_8 C14_8 H14_8 120.0 . . ?
C14_8 C15_8 C10_8 120.0 . . ?
C14_8 C15_8 H15_8 120.0 . . ?
C10_8 C15_8 H15_8 120.0 . . ?
C15_8 C10_8 C11_8 120.0 . . ?
C15_8 C10_8 C9_8 118.4(8) . . ?
C11_8 C10_8 C9_8 121.5(8) . . ?
O6_8 C16_8 H16A_8 109.5 . . ?
O6_8 C16_8 H16B_8 109.5 . . ?
H16A_8 C16_8 H16B_8 109.5 . . ?
O6_8 C16_8 H16C_8 109.5 . . ?
H16A_8 C16_8 H16C_8 109.5 . . ?
H16B_8 C16_8 H16C_8 109.5 . . ?
C7_9 O1_9 Cu4 123(3) . . ?
C7_9 O2_9 Cu3 125(3) . . ?
C8_9 O3_9 Cu5 131(3) . . ?
C8_9 O4_9 Cu6 130(3) . . ?
C9_9 N1_9 C4_9 132(3) . . ?
C2_9 C1_9 C6_9 107(4) . . ?
C2_9 C1_9 H1_9 126.6 . . ?
C6_9 C1_9 H1_9 126.6 . . ?
C3_9 C2_9 C1_9 136(5) . . ?
C3_9 C2_9 C8_9 103(5) . . ?
C1_9 C2_9 C8_9 121(5) . . ?
C2_9 C3_9 C4_9 123(5) . . ?
C2_9 C3_9 H3_9 118.6 . . ?
C4_9 C3_9 H3_9 118.6 . . ?
N1_9 C4_9 C3_9 128(5) . . ?
N1_9 C4_9 C5_9 128(5) . . ?
C3_9 C4_9 C5_9 104(3) . . ?
C6_9 C5_9 C4_9 123(4) . . ?
C6_9 C5_9 H5_9 118.6 . . ?
C4_9 C5_9 H5_9 118.6 . . ?
C5_9 C6_9 C1_9 126(5) . . ?
C5_9 C6_9 C7_9 122(5) . . ?
C1_9 C6_9 C7_9 113(5) . . ?
O2_9 C7_9 O1_9 125(5) . . ?
O2_9 C7_9 C6_9 120(5) . . ?
O1_9 C7_9 C6_9 115(5) . . ?
O4_9 C8_9 O3_9 111(4) . . ?
O4_9 C8_9 C2_9 135(5) . . ?
O3_9 C8_9 C2_9 114(4) . . ?
O5_9 C9_9 N1_9 109(3) . . ?
O5_9 C9_9 C10_9 138(3) . . ?
N1_9 C9_9 C10_9 113(3) . . ?
C10_9 C15_9 C14_9 120.0 . . ?
C10_9 C15_9 H15_9 120.0 . . ?
C14_9 C15_9 H15_9 120.0 . . ?
C11_9 C10_9 C15_9 120.0 . . ?
C11_9 C10_9 C9_9 119.2(8) . . ?
C15_9 C10_9 C9_9 120.3(8) . . ?
C10_9 C11_9 C12_9 120.0 . . ?
C10_9 C11_9 H11_9 120.0 . . ?
C12_9 C11_9 H11_9 120.0 . . ?
C13_9 C12_9 C11_9 120.0 . . ?
C13_9 C12_9 H12_9 120.0 . . ?
C11_9 C12_9 H12_9 120.0 . . ?
C12_9 C13_9 C14_9 120.0 . . ?
C12_9 C13_9 O6_9 119.4(9) . . ?
C14_9 C13_9 O6_9 119.7(9) . . ?
C13_9 C14_9 C15_9 120.0 . . ?
C13_9 C14_9 H14_9 120.0 . . ?
C15_9 C14_9 H14_9 120.0 . . ?
C8_10 O1_10 Cu11 125.6(17) . . ?
C8_10 O2_10 Cu12 118.8(15) . . ?
C7_10 O3_10 Cu1 124.0(18) . 3_666 ?
C7_10 O4_10 Cu2 126.0(18) . 3_666 ?
C9_10 N1_10 C4_10 117(3) . . ?
C2_10 C1_10 C6_10 120.0 . . ?
C2_10 C1_10 H1_10 120.0 . . ?
C6_10 C1_10 H1_10 120.0 . . ?
C3_10 C2_10 C1_10 120.0 . . ?
C3_10 C2_10 C8_10 120(2) . . ?
C1_10 C2_10 C8_10 119(2) . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
N1_10 C4_10 C3_10 120(2) . . ?
N1_10 C4_10 C5_10 120(2) . . ?
C3_10 C4_10 C5_10 120.0 . . ?
C4_10 C5_10 C6_10 120.0 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C5_10 C6_10 C7_10 119(2) . . ?
C1_10 C6_10 C7_10 120(2) . . ?
O4_10 C7_10 O3_10 123(2) . . ?
O4_10 C7_10 C6_10 121(3) . . ?
O3_10 C7_10 C6_10 114(3) . . ?
O2_10 C8_10 O1_10 128(2) . . ?
O2_10 C8_10 C2_10 112(3) . . ?
O1_10 C8_10 C2_10 120(3) . . ?
C7_11 O1_11 Cu6 124.0(18) . . ?
C7_11 O2_11 Cu5 120(2) . . ?
C8_11 O3_11 Cu7 117(2) . . ?
C8_11 O4_11 Cu8 114.7(17) . . ?
C9_11 N1_11 C4_11 134(3) . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 H1_11 120.0 . . ?
C6_11 C1_11 H1_11 120.0 . . ?
C1_11 C2_11 C3_11 120.0 . . ?
C1_11 C2_11 C8_11 115(3) . . ?
C3_11 C2_11 C8_11 125(3) . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
N1_11 C4_11 C5_11 113(3) . . ?
N1_11 C4_11 C3_11 126(3) . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 C7_11 123(3) . . ?
C1_11 C6_11 C7_11 117(3) . . ?
O2_11 C7_11 O1_11 125(2) . . ?
O2_11 C7_11 C6_11 120(4) . . ?
O1_11 C7_11 C6_11 115(3) . . ?
O3_11 C8_11 O4_11 138(3) . . ?
O3_11 C8_11 C2_11 119(4) . . ?
O4_11 C8_11 C2_11 103(3) . . ?
O5_11 C9_11 N1_11 100.4(16) . . ?
O5_11 C9_11 C10_11 126(3) . . ?
N1_11 C9_11 C10_11 133(3) . . ?
C7_12 O1_12 Cu1 127(2) . 3_666 ?
C7_12 O2_12 Cu2 122.0(17) . 3_666 ?
C8_12 O3_12 Cu9 125.8(19) . . ?
C8_12 O4_12 Cu10 119.5(16) . . ?
C9_12 N1_12 C4_12 127(3) . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C2_12 C1_12 H1_12 120.0 . . ?
C6_12 C1_12 H1_12 120.0 . . ?
C3_12 C2_12 C1_12 120.0 . . ?
C3_12 C2_12 C8_12 121(3) . . ?
C1_12 C2_12 C8_12 118(3) . . ?
C4_12 C3_12 C2_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
N1_12 C4_12 C3_12 118(2) . . ?
N1_12 C4_12 C5_12 122(2) . . ?
C3_12 C4_12 C5_12 120.0 . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C5_12 C6_12 C7_12 129(3) . . ?
C1_12 C6_12 C7_12 111(3) . . ?
O1_12 C7_12 O2_12 125(3) . . ?
O1_12 C7_12 C6_12 126(4) . . ?
O2_12 C7_12 C6_12 109(3) . . ?
O3_12 C8_12 O4_12 125(2) . . ?
O3_12 C8_12 C2_12 124(3) . . ?
O4_12 C8_12 C2_12 111(3) . . ?
O5_12 C9_12 N1_12 123(3) . . ?
O5_12 C9_12 C10_12 121(3) . . ?
N1_12 C9_12 C10_12 117(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_6 1.96(2) 3_666 ?
Cu1 O3_10 1.99(2) 3_666 ?
Cu1 O1_12 1.99(2) 3_666 ?
Cu1 O2_1 2.04(2) . ?
Cu1 O1 2.141(16) . ?
Cu1 Cu2 2.646(5) . ?
Cu2 O4_10 1.99(2) 3_666 ?
Cu2 O2_6 2.04(2) 3_666 ?
Cu2 O2_12 2.06(2) 3_666 ?
Cu2 O1_1 2.09(2) . ?
Cu2 O2 2.151(17) . ?
Cu3 O3_5 1.819(19) . ?
Cu3 O3_1 1.933(16) . ?
Cu3 O1_2 2.03(2) . ?
Cu3 O2_9 2.08(2) . ?
Cu3 O3 2.211(19) . ?
Cu3 Cu4 2.630(6) . ?
Cu4 O4_5 1.927(19) . ?
Cu4 O2_2 1.95(3) . ?
Cu4 O4_1 1.967(17) . ?
Cu4 O1_9 2.02(3) . ?
Cu4 O4 2.216(17) . ?
Cu5 O1_8 1.892(18) . ?
Cu5 O2_11 1.97(2) . ?
Cu5 O3_9 1.97(2) . ?
Cu5 O3_7 1.980(19) . ?
Cu5 O5 2.24(2) . ?
Cu5 Cu6 2.639(7) . ?
Cu6 O2_8 1.902(19) . ?
Cu6 O4_7 1.910(17) . ?
Cu6 O1_11 1.94(2) . ?
Cu6 O4_9 1.95(3) . ?
Cu6 O6 2.20(2) . ?
Cu7 O2_3 1.927(17) 3_666 ?
Cu7 O3_6 1.971(17) . ?
Cu7 O3_2 2.01(2) 3_666 ?
Cu7 O3_11 2.06(2) . ?
Cu7 O7 2.29(2) . ?
Cu7 Cu8 2.632(6) . ?
Cu8 O4_6 1.912(17) . ?
Cu8 O3_3 1.964(17) 3_666 ?
Cu8 O4_2 1.99(2) 3_666 ?
Cu8 O4_11 2.08(2) . ?
Cu8 O8 2.21(2) . ?
Cu9 O3_12 1.88(2) . ?
Cu9 O2_5 1.92(2) . ?
Cu9 O2_7 1.92(2) . ?
Cu9 O3_4 1.978(18) . ?
Cu9 O9 2.261(19) . ?
Cu9 Cu10 2.649(5) . ?
Cu10 O1_5 1.95(2) . ?
Cu10 O4_4 2.00(2) . ?
Cu10 O4_12 2.00(2) . ?
Cu10 O1_7 2.043(19) . ?
Cu10 O10 2.233(17) . ?
Cu11 O1_10 1.921(19) . ?
Cu11 O1_3 1.95(2) . ?
Cu11 O1_4 2.05(2) . ?
Cu11 O3_8 2.07(2) 3_666 ?
Cu11 O11 2.231(18) . ?
Cu11 Cu12 2.640(5) . ?
Cu12 O4_3 1.931(18) . ?
Cu12 O2_10 2.05(2) . ?
Cu12 O4_8 2.067(19) 3_666 ?
Cu12 O2_4 2.11(2) . ?
Cu12 O12 2.242(15) . ?
O1_1 C8_1 1.12(3) . ?
O2_1 C8_1 1.31(3) . ?
O3_1 C7_1 1.26(3) . ?
O4_1 C7_1 1.29(3) . ?
O5_1 C9_1 1.243(11) . ?
O6_1 C13_1 1.424(9) . ?
O6_1 C16_1 1.427(12) . ?
N1_1 C9_1 1.336(11) . ?
N1_1 C4_1 1.364(7) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C8_1 1.502(14) . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.507(14) . ?
C9_1 C10_1 1.501(11) . ?
C10_1 C11_1 1.3900 . ?
C10_1 C15_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 H14_1 0.9300 . ?
C15_1 H15_1 0.9300 . ?
C16_1 H16A_1 0.9600 . ?
C16_1 H16B_1 0.9600 . ?
C16_1 H16C_1 0.9600 . ?
O1_2 C8_2 1.30(3) . ?
O2_2 C8_2 1.17(3) . ?
O3_2 C7_2 1.20(4) . ?
O4_2 C7_2 1.17(4) . ?
O5_2 C9_2 1.249(12) . ?
O6_2 C16_2 1.416(12) . ?
O6_2 C13_2 1.432(10) . ?
N1_2 C9_2 1.330(11) . ?
N1_2 C4_2 1.361(7) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9300 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C8_2 1.498(14) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.502(14) . ?
C9_2 C10_2 1.501(12) . ?
C10_2 C11_2 1.3900 . ?
C10_2 C15_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9300 . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16A_2 0.9600 . ?
C16_2 H16B_2 0.9600 . ?
C16_2 H16C_2 0.9600 . ?
O1_3 C8_3 1.19(3) . ?
O2_3 C7_3 1.29(3) . ?
O3_3 C7_3 1.29(3) . ?
O4_3 C8_3 1.32(3) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 H1_3 0.9300 . ?
C2_3 C3_3 1.3900 . ?
C2_3 C8_3 1.490(14) . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9300 . ?
C4_3 N1_3 1.358(7) . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.505(14) . ?
O5_3 C9_3 1.262(12) . ?
O6_3 C13_3 1.431(10) . ?
O6_3 C16_3 1.433(13) . ?
N1_3 C9_3 1.338(11) . ?
C9_3 C10_3 1.519(12) . ?
C10_3 C11_3 1.3900 . ?
C10_3 C15_3 1.3900 . ?
C11_3 C12_3 1.3900 . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.3900 . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 H14_3 0.9300 . ?
C15_3 H15_3 0.9300 . ?
C16_3 H16A_3 0.9600 . ?
C16_3 H16B_3 0.9600 . ?
C16_3 H16C_3 0.9600 . ?
O1_4 C7_4 1.13(3) . ?
O2_4 C7_4 1.19(3) . ?
O3_4 C8_4 1.29(3) . ?
O4_4 C8_4 1.15(3) . ?
O5_4 C9_4 1.241(12) . ?
O6_4 C13_4 1.413(9) . ?
O6_4 C16_4 1.426(12) . ?
N1_4 C9_4 1.339(11) . ?
N1_4 C4_4 1.354(7) . ?
C1_4 C6_4 1.27(3) . ?
C1_4 C2_4 1.41(3) . ?
C1_4 H1_4 0.9300 . ?
C2_4 C3_4 1.46(3) . ?
C2_4 C8_4 1.513(14) . ?
C3_4 C4_4 1.39(3) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3B_4 0.9700 . ?
C4_4 C5_4 1.51(3) . ?
C5_4 C6_4 1.39(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.499(14) . ?
C9_4 C10_4 1.497(11) . ?
C10_4 C11_4 1.3900 . ?
C10_4 C15_4 1.3900 . ?
C11_4 C12_4 1.3900 . ?
C11_4 H11_4 0.9300 . ?
C12_4 C13_4 1.3900 . ?
C12_4 H12_4 0.9300 . ?
C13_4 C14_4 1.3900 . ?
C14_4 C15_4 1.3900 . ?
C14_4 H14_4 0.9300 . ?
C15_4 H15_4 0.9300 . ?
C16_4 H16A_4 0.9600 . ?
C16_4 H16B_4 0.9600 . ?
C16_4 H16C_4 0.9600 . ?
O1_5 C8_5 1.33(3) . ?
O2_5 C8_5 1.18(3) . ?
O3_5 C7_5 1.26(3) . ?
O4_5 C7_5 1.35(3) . ?
O5_5 C9_5 1.251(12) . ?
O6_5 C13_5 1.427(7) . ?
O6_5 C16_5 1.431(9) . ?
N1_5 C9_5 1.349(11) . ?
N1_5 C4_5 1.363(7) . ?
C1_5 C2_5 1.3900 . ?
C1_5 C6_5 1.3900 . ?
C1_5 H1_5 0.9300 . ?
C2_5 C3_5 1.3900 . ?
C2_5 C8_5 1.511(14) . ?
C3_5 C4_5 1.3900 . ?
C3_5 H3_5 0.9300 . ?
C4_5 C5_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C5_5 H5_5 0.9300 . ?
C6_5 C7_5 1.501(14) . ?
C9_5 C10_5 1.501(12) . ?
C10_5 C11_5 1.3900 . ?
C10_5 C15_5 1.3900 . ?
C11_5 C12_5 1.3900 . ?
C11_5 H11_5 0.9300 . ?
C12_5 C13_5 1.3900 . ?
C12_5 H12_5 0.9300 . ?
C13_5 C14_5 1.3900 . ?
C14_5 C15_5 1.3900 . ?
C14_5 H14_5 0.9300 . ?
C15_5 H15_5 0.9300 . ?
C16_5 H16A_5 0.9600 . ?
C16_5 H16B_5 0.9600 . ?
C16_5 H16C_5 0.9600 . ?
O1_6 C8_6 1.25(3) . ?
O2_6 C8_6 1.23(3) . ?
O3_6 C7_6 1.31(3) . ?
O4_6 C7_6 1.19(3) . ?
O5_6 C9_6 1.266(12) . ?
O6_6 C16_6 1.391(12) . ?
O6_6 C13_6 1.416(7) . ?
N1_6 C9_6 1.321(11) . ?
N1_6 C4_6 1.358(7) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C1_6 H1_6 0.9300 . ?
C2_6 C3_6 1.3900 . ?
C2_6 C8_6 1.498(14) . ?
C3_6 C4_6 1.3900 . ?
C3_6 H3_6 0.9300 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C5_6 H5_6 0.9300 . ?
C6_6 C7_6 1.500(14) . ?
C9_6 C10_6 1.500(11) . ?
C10_6 C11_6 1.3900 . ?
C10_6 C15_6 1.3900 . ?
C11_6 C12_6 1.3900 . ?
C11_6 H11_6 0.9300 . ?
C12_6 C13_6 1.3900 . ?
C12_6 H12_6 0.9300 . ?
C13_6 C14_6 1.3900 . ?
C14_6 C15_6 1.3900 . ?
C14_6 H14_6 0.9300 . ?
C15_6 H15_6 0.9300 . ?
C16_6 H16A_6 0.9600 . ?
C16_6 H16B_6 0.9600 . ?
C16_6 H16C_6 0.9600 . ?
O1_7 C8_7 1.22(3) . ?
O2_7 C8_7 1.20(3) . ?
O3_7 C7_7 1.28(3) . ?
O4_7 C7_7 1.26(3) . ?
O5_7 C9_7 1.247(12) . ?
O6_7 C13_7 1.419(9) . ?
O6_7 C16_7 1.433(12) . ?
N1_7 C9_7 1.305(11) . ?
N1_7 C4_7 1.360(7) . ?
C1_7 C2_7 1.3900 . ?
C1_7 C6_7 1.3900 . ?
C1_7 H1_7 0.9300 . ?
C2_7 C3_7 1.3900 . ?
C2_7 C8_7 1.511(14) . ?
C3_7 C4_7 1.3900 . ?
C3_7 H3_7 0.9300 . ?
C4_7 C5_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
C5_7 H5_7 0.9300 . ?
C6_7 C7_7 1.502(14) . ?
C9_7 C10_7 1.497(11) . ?
C16_7 H16A_7 0.9600 . ?
C16_7 H16B_7 0.9600 . ?
C16_7 H16C_7 0.9600 . ?
C10_7 C11_7 1.3900 . ?
C10_7 C15_7 1.3900 . ?
C11_7 C12_7 1.3900 . ?
C11_7 H11_7 0.9300 . ?
C12_7 C13_7 1.3900 . ?
C12_7 H12_7 0.9300 . ?
C13_7 C14_7 1.3900 . ?
C14_7 C15_7 1.3900 . ?
C14_7 H14_7 0.9300 . ?
C15_7 H15_7 0.9300 . ?
O1_8 C7_8 1.28(3) . ?
O2_8 C7_8 1.28(3) . ?
O3_8 C8_8 1.16(3) . ?
O4_8 C8_8 1.23(3) . ?
C1_8 C2_8 1.3900 . ?
C1_8 C6_8 1.3900 . ?
C1_8 H1_8 0.9300 . ?
C2_8 C3_8 1.3900 . ?
C2_8 C8_8 1.513(14) . ?
C3_8 C4_8 1.3900 . ?
C3_8 H3_8 0.9300 . ?
C4_8 N1_8 1.355(7) . ?
C4_8 C5_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
C5_8 H5_8 0.9300 . ?
C6_8 C7_8 1.513(14) . ?
O6_8 C13_8 1.426(9) . ?
O6_8 C16_8 1.437(9) . ?
N1_8 C9_8 1.319(11) . ?
C9_8 C10_8 1.497(11) . ?
C9_8 H9_8 0.9300 . ?
C11_8 C12_8 1.3900 . ?
C11_8 C10_8 1.3900 . ?
C11_8 H11_8 0.9300 . ?
C12_8 C13_8 1.3900 . ?
C12_8 H12_8 0.9300 . ?
C13_8 C14_8 1.3900 . ?
C14_8 C15_8 1.3900 . ?
C14_8 H14_8 0.9300 . ?
C15_8 C10_8 1.3900 . ?
C15_8 H15_8 0.9300 . ?
C16_8 H16A_8 0.9600 . ?
C16_8 H16B_8 0.9600 . ?
C16_8 H16C_8 0.9600 . ?
O1_9 C7_9 1.31(4) . ?
O2_9 C7_9 1.11(4) . ?
O3_9 C8_9 1.36(4) . ?
O4_9 C8_9 1.35(4) . ?
O5_9 C9_9 1.247(12) . ?
O6_9 C13_9 1.433(9) . ?
N1_9 C9_9 1.320(11) . ?
N1_9 C4_9 1.361(7) . ?
C1_9 C2_9 1.26(4) . ?
C1_9 C6_9 1.38(4) . ?
C1_9 H1_9 0.9300 . ?
C2_9 C3_9 1.25(4) . ?
C2_9 C8_9 1.498(14) . ?
C3_9 C4_9 1.46(4) . ?
C3_9 H3_9 0.9300 . ?
C4_9 C5_9 1.50(4) . ?
C5_9 C6_9 1.34(4) . ?
C5_9 H5_9 0.9300 . ?
C6_9 C7_9 1.502(14) . ?
C9_9 C10_9 1.498(12) . ?
C15_9 C10_9 1.3900 . ?
C15_9 C14_9 1.3900 . ?
C15_9 H15_9 0.9300 . ?
C10_9 C11_9 1.3900 . ?
C11_9 C12_9 1.3900 . ?
C11_9 H11_9 0.9300 . ?
C12_9 C13_9 1.3900 . ?
C12_9 H12_9 0.9300 . ?
C13_9 C14_9 1.3900 . ?
C14_9 H14_9 0.9300 . ?
O1_10 C8_10 1.22(3) . ?
O2_10 C8_10 1.22(3) . ?
O3_10 C7_10 1.24(3) . ?
O4_10 C7_10 1.19(3) . ?
N1_10 C9_10 1.351(11) . ?
N1_10 C4_10 1.358(7) . ?
C1_10 C2_10 1.3900 . ?
C1_10 C6_10 1.3900 . ?
C1_10 H1_10 0.9300 . ?
C2_10 C3_10 1.3900 . ?
C2_10 C8_10 1.501(14) . ?
C3_10 C4_10 1.3900 . ?
C3_10 H3_10 0.9300 . ?
C4_10 C5_10 1.3900 . ?
C5_10 C6_10 1.3900 . ?
C5_10 H5_10 0.9300 . ?
C6_10 C7_10 1.499(14) . ?
O1_11 C7_11 1.35(4) . ?
O2_11 C7_11 1.25(3) . ?
O3_11 C8_11 1.11(4) . ?
O4_11 C8_11 1.32(4) . ?
O5_11 C9_11 1.262(12) . ?
N1_11 C9_11 1.338(11) . ?
N1_11 C4_11 1.360(7) . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C1_11 H1_11 0.9300 . ?
C2_11 C3_11 1.3900 . ?
C2_11 C8_11 1.498(14) . ?
C3_11 C4_11 1.3900 . ?
C3_11 H3_11 0.9300 . ?
C4_11 C5_11 1.3900 . ?
C5_11 C6_11 1.3900 . ?
C5_11 H5_11 0.9300 . ?
C6_11 C7_11 1.498(14) . ?
C9_11 C10_11 1.557(19) . ?
O1_12 C7_12 1.16(3) . ?
O2_12 C7_12 1.26(3) . ?
O3_12 C8_12 1.24(3) . ?
O4_12 C8_12 1.32(3) . ?
O5_12 C9_12 1.275(12) . ?
N1_12 C9_12 1.355(11) . ?
N1_12 C4_12 1.360(7) . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C1_12 H1_12 0.9300 . ?
C2_12 C3_12 1.3900 . ?
C2_12 C8_12 1.501(14) . ?
C3_12 C4_12 1.3900 . ?
C3_12 H3_12 0.9300 . ?
C4_12 C5_12 1.3900 . ?
C5_12 C6_12 1.3900 . ?
C5_12 H5_12 0.9300 . ?
C6_12 C7_12 1.505(14) . ?
C9_12 C10_12 1.563(19) . ?
