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#$Date: 2023-09-05 22:53:53 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568169.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_1568169
loop_
_publ_author_name
'Dalhoff, Rosalie'
'Schmidt, Regina'
'Steeb, Lena'
'Rabatinova, Kristina'
'Witte, Matthias'
'Teeuwen, Simon'
'Benjamaâ, Salim'
'Hüppe, Henrika'
'Hoffmann, Alexander'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 The bridge towards a more stable and active side-on-peroxido
 (Cu₂II(µ-η²:η²-O₂))
 complex as a tyrosinase model system.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              134
_journal_page_last               153
_journal_paper_doi               10.1039/d2fd00162d
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C42 H56 Cu2 I2 N10 [+ 1 C H2 Cl2]'
_chemical_formula_sum            'C42 H56 Cu2 I2 N10'
_chemical_formula_weight         1081.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.35(2)
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                92.86(2)
_cell_formula_units_Z            4
_cell_length_a                   15.889(14)
_cell_length_b                   17.074(15)
_cell_length_c                   17.838(15)
_cell_measurement_reflns_used    3911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.29
_cell_volume                     4823(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            16413
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.755
_diffrn_reflns_theta_max         24.755
_diffrn_reflns_theta_min         1.144
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.761
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         16413
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+10.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11396
_reflns_number_total             16413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00162d2.cif
_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 1568167--1568173.cif.'
_cod_database_code               1568169
_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   0.643
_shelx_estimated_absorpt_t_max   0.794
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.05495(4) 0.28350(4) -0.08177(3) 0.02808(18) Uani 1 1 d . . . . .
Cu1 Cu 0.01683(7) 0.28939(7) 0.05212(6) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.0631(4) 0.2477(4) 0.2065(4) 0.0201(17) Uani 1 1 d . . . . .
C1 C -0.0099(5) 0.2947(5) 0.2160(5) 0.020(2) Uani 1 1 d . . . . .
H1 H -0.019494 0.295260 0.270896 0.024 Uiso 1 1 calc R U . . .
N2 N 0.0893(4) 0.2279(4) 0.1377(4) 0.0241(18) Uani 1 1 d . . . . .
C2 C 0.1122(6) 0.2166(6) 0.2641(5) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.105408 0.221671 0.316398 0.034 Uiso 1 1 calc R U . . .
N3 N -0.0862(4) 0.2568(4) 0.1771(4) 0.0212(17) Uani 1 1 d . . . . .
C3 C 0.1729(5) 0.1769(6) 0.2310(5) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.217221 0.149740 0.255905 0.032 Uiso 1 1 calc R U . . .
N4 N -0.0946(4) 0.2483(4) 0.0988(4) 0.0224(18) Uani 1 1 d . . . . .
C4 C 0.1570(5) 0.1839(6) 0.1528(5) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.0187(4) 0.3951(4) 0.1198(4) 0.0176(16) Uani 1 1 d . . . . .
C5 C 0.2017(6) 0.1466(6) 0.0895(6) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.2478(6) 0.2107(7) 0.0451(6) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.278035 0.186299 0.005678 0.065 Uiso 1 1 calc R U . . .
H6B H 0.288164 0.240991 0.079212 0.065 Uiso 1 1 calc R U . . .
H6C H 0.206552 0.245709 0.022233 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2657(8) 0.0883(8) 0.1246(8) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.285744 0.055647 0.084714 0.103 Uiso 1 1 calc R U . . .
H7B H 0.237627 0.054761 0.160807 0.103 Uiso 1 1 calc R U . . .
H7C H 0.313728 0.117866 0.150201 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1361(6) 0.0994(6) 0.0377(6) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.096444 0.135070 0.013548 0.059 Uiso 1 1 calc R U . . .
H8B H 0.105174 0.060910 0.067418 0.059 Uiso 1 1 calc R U . . .
H8C H 0.165011 0.072057 -0.000910 0.059 Uiso 1 1 calc R U . . .
C9 C -0.1547(6) 0.2245(6) 0.2093(6) 0.029(2) Uani 1 1 d . . . . .
H9 H -0.163950 0.224044 0.261431 0.034 Uiso 1 1 calc R U . . .
Cu10 Cu 0.49862(7) 0.99109(7) 0.21372(7) 0.0298(3) Uani 1 1 d . . . . .
C10 C -0.2077(6) 0.1929(6) 0.1526(5) 0.033(3) Uani 1 1 d . . . . .
H10 H -0.260717 0.165819 0.157594 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1995(6) 0.1861(7) 0.0047(6) 0.039(3) Uani 1 1 d . . . . .
C11 C -0.1682(5) 0.2085(6) 0.0848(5) 0.027(2) Uani 1 1 d . . . . .
C13 C -0.1383(7) 0.1326(7) -0.0295(6) 0.046(3) Uani 1 1 d . . . . .
H13A H -0.161101 0.115251 -0.079570 0.069 Uiso 1 1 calc R U . . .
H13B H -0.130642 0.086779 0.002644 0.069 Uiso 1 1 calc R U . . .
H13C H -0.083801 0.161138 -0.033556 0.069 Uiso 1 1 calc R U . . .
C15 C -0.2847(7) 0.1394(9) 0.0078(7) 0.065(4) Uani 1 1 d . . . . .
H15A H -0.326925 0.173645 0.025900 0.098 Uiso 1 1 calc R U . . .
H15B H -0.278078 0.095153 0.042070 0.098 Uiso 1 1 calc R U . . .
H15C H -0.303397 0.119643 -0.042558 0.098 Uiso 1 1 calc R U . . .
C14 C -0.2108(7) 0.2602(7) -0.0416(6) 0.045(3) Uani 1 1 d . . . . .
H14A H -0.231609 0.245739 -0.093004 0.068 Uiso 1 1 calc R U . . .
H14B H -0.156398 0.289784 -0.042714 0.068 Uiso 1 1 calc R U . . .
H14C H -0.251570 0.292774 -0.018873 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0071(5) 0.3787(5) 0.1935(5) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.0122(5) 0.4358(6) 0.2515(5) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.003108 0.422186 0.301975 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0315(6) 0.5138(6) 0.2308(5) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.035926 0.554372 0.267735 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0439(5) 0.5309(5) 0.1567(5) 0.023(2) Uani 1 1 d . . . . .
H19 H 0.058158 0.583320 0.142779 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0355(5) 0.4712(5) 0.1017(5) 0.018(2) Uani 1 1 d . . . . .
Cu20 Cu 0.54251(6) 0.49113(6) 0.29892(6) 0.0206(3) Uani 1 1 d . . . . .
C21 C 0.0435(5) 0.4903(5) 0.0199(4) 0.021(2) Uani 1 1 d . . . . .
H21A H 0.066120 0.445127 -0.005778 0.025 Uiso 1 1 calc R U . . .
H21B H 0.083989 0.535848 0.015916 0.025 Uiso 1 1 calc R U . . .
Cu30 Cu 1.03265(6) 0.79065(7) 0.44997(6) 0.0212(3) Uani 1 1 d . . . . .
I101 I 0.45163(4) 0.85274(4) 0.17874(4) 0.0372(2) Uani 1 1 d . . . . .
N101 N 0.6102(5) 1.1145(4) 0.2819(4) 0.0252(18) Uani 1 1 d . . . . .
C101 C 0.5361(6) 1.1575(5) 0.2577(5) 0.025(2) Uani 1 1 d . . . . .
H101 H 0.549255 1.213556 0.272743 0.030 Uiso 1 1 calc R U . . .
I201 I 0.58966(4) 0.36015(4) 0.34144(3) 0.02856(18) Uani 1 1 d . . . . .
C201 C 0.5083(5) 0.6521(5) 0.2472(5) 0.019(2) Uani 1 1 d . . . . .
H201 H 0.495867 0.706014 0.229500 0.023 Uiso 1 1 calc R U . . .
N201 N 0.4381(4) 0.6011(4) 0.2185(4) 0.0186(17) Uani 1 1 d . . . . .
C122 C 0.4611(6) 1.0141(5) 0.0182(5) 0.026(2) Uani 1 1 d . . . . .
H12A H 0.415479 1.021177 -0.021354 0.031 Uiso 1 1 calc R U . . .
H12B H 0.440817 0.973570 0.053077 0.031 Uiso 1 1 calc R U . . .
C121 C 0.4792(5) 1.0895(5) 0.0602(5) 0.024(2) Uani 1 1 d . . . . .
C120 C 0.4802(6) 1.1599(5) 0.0220(6) 0.029(2) Uani 1 1 d . . . . .
H120 H 0.465134 1.160102 -0.030460 0.034 Uiso 1 1 calc R U . . .
C119 C 0.5029(7) 1.2304(6) 0.0593(6) 0.037(3) Uani 1 1 d . . . . .
H119 H 0.503713 1.278776 0.033226 0.045 Uiso 1 1 calc R U . . .
C118 C 0.5245(6) 1.2279(5) 0.1363(5) 0.027(2) Uani 1 1 d . . . . .
H118 H 0.543173 1.274403 0.163149 0.033 Uiso 1 1 calc R U . . .
C117 C 0.5185(6) 1.1565(5) 0.1733(5) 0.026(2) Uani 1 1 d . . . . .
C116 C 0.2742(10) 0.9896(10) 0.4354(9) 0.089(5) Uani 1 1 d . U . . .
H11A H 0.235856 1.031492 0.422883 0.134 Uiso 1 1 calc R U . . .
H11B H 0.308840 1.003712 0.481351 0.134 Uiso 1 1 calc R U . . .
H11C H 0.241154 0.940625 0.443165 0.134 Uiso 1 1 calc R U . . .
C115 C 0.2762(9) 0.9452(7) 0.3038(10) 0.079(5) Uani 1 1 d . . . . .
H11D H 0.311641 0.937968 0.261540 0.118 Uiso 1 1 calc R U . . .
H11E H 0.232341 0.981598 0.289454 0.118 Uiso 1 1 calc R U . . .
H11F H 0.249677 0.894497 0.316987 0.118 Uiso 1 1 calc R U . . .
C114 C 0.3986(10) 0.9188(8) 0.3925(9) 0.086(6) Uani 1 1 d . . . . .
H11G H 0.422804 0.900445 0.346814 0.129 Uiso 1 1 calc R U . . .
H11H H 0.372483 0.874028 0.418063 0.129 Uiso 1 1 calc R U . . .
H11I H 0.443400 0.944026 0.426047 0.129 Uiso 1 1 calc R U . . .
C113 C 0.3309(9) 0.9786(8) 0.3715(9) 0.063(4) Uani 1 1 d . . . . .
C112 C 0.3728(7) 1.0538(7) 0.3473(7) 0.047(3) Uani 1 1 d . . . . .
C111 C 0.3656(8) 1.1295(7) 0.3781(7) 0.053(3) Uani 1 1 d . . . . .
H111 H 0.327807 1.143632 0.414474 0.064 Uiso 1 1 calc R U . . .
C110 C 0.4229(6) 1.1783(7) 0.3458(6) 0.039(3) Uani 1 1 d . . . . .
H110 H 0.433183 1.232983 0.354752 0.046 Uiso 1 1 calc R U . . .
C109 C 0.6541(6) 0.8765(6) 0.3327(7) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.599288 0.878024 0.304310 0.063 Uiso 1 1 calc R U . . .
H10B H 0.648072 0.891875 0.385003 0.063 Uiso 1 1 calc R U . . .
H10C H 0.674111 0.823157 0.331033 0.063 Uiso 1 1 calc R U . . .
C108 C 0.8036(6) 0.9279(6) 0.3410(6) 0.039(3) Uani 1 1 d . . . . .
H10D H 0.825393 0.876185 0.332244 0.059 Uiso 1 1 calc R U . . .
H10E H 0.796887 0.935202 0.394747 0.059 Uiso 1 1 calc R U . . .
H10F H 0.843363 0.968665 0.323811 0.059 Uiso 1 1 calc R U . . .
C107 C 0.7263(7) 0.9105(6) 0.2140(6) 0.045(3) Uani 1 1 d . . . . .
H10G H 0.670334 0.908444 0.187388 0.068 Uiso 1 1 calc R U . . .
H10H H 0.750486 0.858942 0.211445 0.068 Uiso 1 1 calc R U . . .
H10I H 0.763248 0.949573 0.190496 0.068 Uiso 1 1 calc R U . . .
C106 C 0.7184(6) 0.9337(6) 0.2976(6) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.6874(6) 1.0168(5) 0.3003(5) 0.026(2) Uani 1 1 d . . . . .
N105 N 0.4981(4) 1.0875(4) 0.1363(4) 0.0245(18) Uani 1 1 d . . . . .
C104 C 0.7293(6) 1.0826(5) 0.3383(5) 0.024(2) Uani 1 1 d . . . . .
H104 H 0.782314 1.084235 0.366315 0.029 Uiso 1 1 calc R U . . .
N104 N 0.4326(5) 1.0554(6) 0.2964(5) 0.042(2) Uani 1 1 d . . . . .
C103 C 0.6769(6) 1.1431(5) 0.3257(5) 0.026(2) Uani 1 1 d . . . . .
H103 H 0.685870 1.195322 0.344344 0.031 Uiso 1 1 calc R U . . .
N103 N 0.4629(5) 1.1314(5) 0.2972(5) 0.031(2) Uani 1 1 d . . . . .
N102 N 0.6147(4) 1.0357(4) 0.2664(4) 0.0214(17) Uani 1 1 d . . . . .
I301 I 1.06580(4) 0.78675(4) 0.58897(3) 0.02865(18) Uani 1 1 d . . . . .
N301 N 0.9278(4) 0.7504(4) 0.3154(4) 0.0188(17) Uani 1 1 d . . . . .
C302 C 0.8593(6) 0.7151(6) 0.2771(5) 0.029(3) Uani 1 1 d . . . . .
H302 H 0.848249 0.713813 0.224088 0.035 Uiso 1 1 calc R U . . .
N302 N 0.9229(5) 0.7412(4) 0.3911(4) 0.0219(18) Uani 1 1 d . . . . .
C303 C 0.8094(6) 0.6819(6) 0.3285(5) 0.029(2) Uani 1 1 d . . . . .
H303 H 0.757033 0.653158 0.318617 0.035 Uiso 1 1 calc R U . . .
N303 N 1.0770(4) 0.7484(4) 0.2983(4) 0.0191(17) Uani 1 1 d . . . . .
C304 C 0.8508(5) 0.6986(6) 0.3996(5) 0.027(2) Uani 1 1 d . . . . .
N304 N 1.1080(4) 0.7357(4) 0.3711(4) 0.0221(18) Uani 1 1 d . . . . .
C305 C 0.8239(6) 0.6757(7) 0.4762(6) 0.035(3) Uani 1 1 d . . . . .
N305 N 1.0245(4) 0.8948(4) 0.3823(4) 0.0177(16) Uani 1 1 d . . . . .
C306 C 0.8108(6) 0.7492(8) 0.5230(6) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.765627 0.778765 0.498477 0.069 Uiso 1 1 calc R U . . .
H30B H 0.863284 0.782106 0.527218 0.069 Uiso 1 1 calc R U . . .
H30C H 0.795254 0.733714 0.573288 0.069 Uiso 1 1 calc R U . . .
C307 C 0.8894(7) 0.6245(7) 0.5161(6) 0.045(3) Uani 1 1 d . . . . .
H30D H 0.897888 0.578816 0.484492 0.067 Uiso 1 1 calc R U . . .
H30E H 0.869049 0.606930 0.564215 0.067 Uiso 1 1 calc R U . . .
H30F H 0.942961 0.655103 0.525051 0.067 Uiso 1 1 calc R U . . .
C308 C 0.7389(7) 0.6260(8) 0.4671(7) 0.062(4) Uani 1 1 d . U . . .
H30G H 0.693489 0.659663 0.449913 0.092 Uiso 1 1 calc R U . . .
H30H H 0.726173 0.603063 0.515593 0.092 Uiso 1 1 calc R U . . .
H30I H 0.743638 0.584001 0.430199 0.092 Uiso 1 1 calc R U . . .
C309 C 1.1262(5) 0.7177(5) 0.2475(5) 0.024(2) Uani 1 1 d . . . . .
H309 H 1.118377 0.720968 0.194371 0.028 Uiso 1 1 calc R U . . .
C310 C 1.1885(6) 0.6816(6) 0.2866(5) 0.028(2) Uani 1 1 d . . . . .
H310 H 1.232299 0.653780 0.266516 0.033 Uiso 1 1 calc R U . . .
C311 C 1.1754(5) 0.6936(6) 0.3635(5) 0.026(2) Uani 1 1 d . . . . .
C312 C 1.2271(6) 0.6646(6) 0.4305(6) 0.032(2) Uani 1 1 d . . . . .
C313 C 1.2660(6) 0.7340(6) 0.4785(6) 0.035(3) Uani 1 1 d . . . . .
H31A H 1.305950 0.764685 0.449390 0.053 Uiso 1 1 calc R U . . .
H31B H 1.295631 0.714204 0.523828 0.053 Uiso 1 1 calc R U . . .
H31C H 1.221069 0.767326 0.492774 0.053 Uiso 1 1 calc R U . . .
C314 C 1.1702(7) 0.6115(7) 0.4781(6) 0.045(3) Uani 1 1 d . . . . .
H31D H 1.152501 0.563486 0.449785 0.068 Uiso 1 1 calc R U . . .
H31E H 1.120178 0.639480 0.489851 0.068 Uiso 1 1 calc R U . . .
H31F H 1.201652 0.597969 0.524918 0.068 Uiso 1 1 calc R U . . .
C315 C 1.2985(7) 0.6144(7) 0.4052(7) 0.053(3) Uani 1 1 d . . . . .
H31G H 1.273952 0.566400 0.380445 0.079 Uiso 1 1 calc R U . . .
H31H H 1.334925 0.600619 0.449120 0.079 Uiso 1 1 calc R U . . .
H31I H 1.332062 0.644333 0.369958 0.079 Uiso 1 1 calc R U . . .
C316 C 1.0128(5) 0.8764(5) 0.3079(4) 0.0152(19) Uani 1 1 d . . . . .
C317 C 1.0137(5) 0.9325(5) 0.2512(5) 0.023(2) Uani 1 1 d . U . . .
H317 H 1.005394 0.917240 0.199799 0.028 Uiso 1 1 calc R U . . .
C318 C 1.0270(6) 1.0111(6) 0.2716(5) 0.031(2) Uani 1 1 d . . . . .
H318 H 1.028921 1.050505 0.234252 0.037 Uiso 1 1 calc R U . . .
C319 C 1.0374(6) 1.0314(6) 0.3481(5) 0.033(3) Uani 1 1 d . . . . .
H319 H 1.045629 1.084782 0.363292 0.039 Uiso 1 1 calc R U . . .
C320 C 1.0355(6) 0.9715(5) 0.4022(5) 0.022(2) Uani 1 1 d . . . . .
C321 C 1.0432(5) 0.9933(6) 0.4843(5) 0.023(2) Uani 1 1 d . . . . .
H32A H 1.079825 1.041675 0.491557 0.027 Uiso 1 1 calc R U . . .
H32B H 1.070522 0.950899 0.512895 0.027 Uiso 1 1 calc R U . . .
C301 C 1.0006(5) 0.7917(5) 0.2836(5) 0.020(2) Uani 1 1 d . . . . .
H301 H 0.988683 0.791536 0.227892 0.024 Uiso 1 1 calc R U . . .
C221 C 0.5428(5) 0.5199(5) 0.4922(4) 0.018(2) Uani 1 1 d . . . . .
H22A H 0.574901 0.532434 0.540542 0.022 Uiso 1 1 calc R U . . .
H22B H 0.575449 0.482929 0.464145 0.022 Uiso 1 1 calc R U . . .
C220 C 0.5343(5) 0.5941(5) 0.4476(5) 0.020(2) Uani 1 1 d . . . . .
C219 C 0.5276(6) 0.6661(6) 0.4854(5) 0.028(2) Uani 1 1 d . . . . .
H219 H 0.532889 0.668147 0.538719 0.034 Uiso 1 1 calc R U . . .
C218 C 0.5136(6) 0.7322(5) 0.4459(5) 0.025(2) Uani 1 1 d . . . . .
H218 H 0.507982 0.780667 0.471207 0.030 Uiso 1 1 calc R U . . .
C217 C 0.5073(5) 0.7280(5) 0.3657(5) 0.021(2) Uani 1 1 d . . . . .
H217 H 0.496803 0.773137 0.336395 0.025 Uiso 1 1 calc R U . . .
C216 C 0.5170(5) 0.6567(5) 0.3325(5) 0.022(2) Uani 1 1 d . . . . .
C215 C 0.6767(6) 0.4145(6) 0.1444(6) 0.037(3) Uani 1 1 d . . . . .
H21C H 0.646616 0.428721 0.097185 0.055 Uiso 1 1 calc R U . . .
H21D H 0.635838 0.401108 0.181747 0.055 Uiso 1 1 calc R U . . .
H21E H 0.710551 0.369205 0.135866 0.055 Uiso 1 1 calc R U . . .
C214 C 0.8042(6) 0.5002(7) 0.1153(6) 0.043(3) Uani 1 1 d . U . . .
H21F H 0.776680 0.514957 0.067025 0.064 Uiso 1 1 calc R U . . .
H21G H 0.834892 0.452539 0.108641 0.064 Uiso 1 1 calc R U . . .
H21H H 0.843806 0.542851 0.133818 0.064 Uiso 1 1 calc R U . . .
C213 C 0.7812(6) 0.4668(6) 0.2495(6) 0.039(3) Uani 1 1 d . . . . .
H21I H 0.810528 0.418010 0.245521 0.059 Uiso 1 1 calc R U . . .
H21J H 0.739948 0.461244 0.287939 0.059 Uiso 1 1 calc R U . . .
H21K H 0.822281 0.509966 0.263623 0.059 Uiso 1 1 calc R U . . .
C212 C 0.7354(6) 0.4845(6) 0.1737(5) 0.029(2) Uani 1 1 d . . . . .
C211 C 0.6842(5) 0.5573(5) 0.1807(5) 0.020(2) Uani 1 1 d . . . . .
C210 C 0.6971(6) 0.6303(6) 0.1469(5) 0.028(2) Uani 1 1 d . . . . .
H210 H 0.740901 0.645128 0.115278 0.033 Uiso 1 1 calc R U . . .
C209 C 0.6333(6) 0.6770(5) 0.1685(5) 0.023(2) Uani 1 1 d . . . . .
H209 H 0.624395 0.729687 0.154507 0.028 Uiso 1 1 calc R U . . .
C208 C 0.3842(6) 0.3558(6) 0.1878(6) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.390860 0.366158 0.134486 0.049 Uiso 1 1 calc R U . . .
H20B H 0.361801 0.301812 0.193653 0.049 Uiso 1 1 calc R U . . .
H20C H 0.439144 0.362954 0.215904 0.049 Uiso 1 1 calc R U . . .
C207 C 0.2349(6) 0.3989(6) 0.1757(6) 0.034(3) Uani 1 1 d . . . . .
H20D H 0.239898 0.409825 0.122248 0.051 Uiso 1 1 calc R U . . .
H20E H 0.194226 0.433396 0.195897 0.051 Uiso 1 1 calc R U . . .
H20F H 0.215429 0.344076 0.181709 0.051 Uiso 1 1 calc R U . . .
C206 C 0.3133(7) 0.3989(6) 0.3023(5) 0.035(3) Uani 1 1 d . . . . .
H20G H 0.269487 0.431225 0.320474 0.052 Uiso 1 1 calc R U . . .
H20H H 0.367274 0.412524 0.330181 0.052 Uiso 1 1 calc R U . . .
H20I H 0.297670 0.343374 0.309839 0.052 Uiso 1 1 calc R U . . .
N205 N 0.5297(4) 0.5896(4) 0.3715(4) 0.0151(16) Uani 1 1 d . . . . .
C205 C 0.3218(5) 0.4137(5) 0.2186(5) 0.024(2) Uani 1 1 d . . . . .
N204 N 0.6180(4) 0.5580(4) 0.2222(4) 0.0208(17) Uani 1 1 d . . . . .
C204 C 0.3553(5) 0.4957(5) 0.2075(5) 0.021(2) Uani 1 1 d . . . . .
N203 N 0.5870(4) 0.6317(4) 0.2132(4) 0.0169(16) Uani 1 1 d . . . . .
C203 C 0.3172(6) 0.5573(6) 0.1658(5) 0.025(2) Uani 1 1 d . . . . .
H203 H 0.264380 0.553851 0.137406 0.030 Uiso 1 1 calc R U . . .
N202 N 0.4296(4) 0.5241(4) 0.2396(4) 0.0177(17) Uani 1 1 d . . . . .
C202 C 0.3711(5) 0.6222(5) 0.1744(5) 0.020(2) Uani 1 1 d . . . . .
H202 H 0.362881 0.672425 0.153402 0.024 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
N4 Cu1 N2 89.4(3) . . ?
N4 Cu1 N5 90.3(3) . . ?
N2 Cu1 N5 92.7(3) . . ?
N4 Cu1 I1 128.88(18) . . ?
N2 Cu1 I1 119.94(19) . . ?
N5 Cu1 I1 125.1(2) . . ?
N2 N1 C2 111.9(7) . . ?
N2 N1 C1 123.0(7) . . ?
C2 N1 C1 125.1(7) . . ?
N1 C1 N3 110.2(7) . . ?
N1 C1 C16 111.5(7) . . ?
N3 C1 C16 113.8(7) . . ?
N1 C1 H1 107.0 . . ?
N3 C1 H1 107.0 . . ?
C16 C1 H1 107.0 . . ?
C4 N2 N1 104.9(7) . . ?
C4 N2 Cu1 145.6(6) . . ?
N1 N2 Cu1 108.9(5) . . ?
C3 C2 N1 106.2(8) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C9 N3 N4 111.2(7) . . ?
C9 N3 C1 127.0(7) . . ?
N4 N3 C1 121.9(7) . . ?
C2 C3 C4 106.8(8) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C11 N4 N3 104.9(8) . . ?
C11 N4 Cu1 144.5(6) . . ?
N3 N4 Cu1 109.9(5) . . ?
N2 C4 C3 110.2(8) . . ?
N2 C4 C5 120.9(8) . . ?
C3 C4 C5 128.9(8) . . ?
C20 N5 C16 117.6(7) . . ?
C20 N5 Cu1 130.5(5) . . ?
C16 N5 Cu1 111.6(6) . . ?
C4 C5 C6 109.9(8) . . ?
C4 C5 C8 109.1(8) . . ?
C6 C5 C8 110.6(9) . . ?
C4 C5 C7 108.6(9) . . ?
C6 C5 C7 110.6(10) . . ?
C8 C5 C7 108.0(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 106.9(8) . . ?
N3 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
N102 Cu10 N105 90.6(3) . . ?
N102 Cu10 N104 88.7(3) . . ?
N105 Cu10 N104 92.9(3) . . ?
N102 Cu10 I101 129.55(19) . . ?
N105 Cu10 I101 124.3(2) . . ?
N104 Cu10 I101 120.3(3) . . ?
C9 C10 C11 106.6(9) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
C13 C12 C11 110.0(8) . . ?
C13 C12 C14 111.5(9) . . ?
C11 C12 C14 109.6(9) . . ?
C13 C12 C15 107.5(10) . . ?
C11 C12 C15 108.0(9) . . ?
C14 C12 C15 110.2(9) . . ?
N4 C11 C10 110.4(8) . . ?
N4 C11 C12 120.8(9) . . ?
C10 C11 C12 128.7(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C16 C17 124.0(9) . . ?
N5 C16 C1 119.1(7) . . ?
C17 C16 C1 116.9(8) . . ?
C18 C17 C16 116.8(8) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C19 C18 C17 119.7(8) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.3(9) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N5 C20 C19 121.6(8) . . ?
N5 C20 C21 117.9(7) . . ?
C19 C20 C21 120.5(8) . . ?
N202 Cu20 N205 87.0(2) . . ?
N202 Cu20 N204 90.7(3) . . ?
N205 Cu20 N204 93.7(3) . . ?
N202 Cu20 I201 131.2(2) . . ?
N205 Cu20 I201 124.8(2) . . ?
N204 Cu20 I201 118.82(18) . . ?
C20 C21 C21 111.7(9) . 2_565 ?
C20 C21 H21A 109.3 . . ?
C21 C21 H21A 109.3 2_565 . ?
C20 C21 H21B 109.3 . . ?
C21 C21 H21B 109.3 2_565 . ?
H21A C21 H21B 108.0 . . ?
N302 Cu30 N304 89.2(3) . . ?
N302 Cu30 N305 90.0(3) . . ?
N304 Cu30 N305 91.8(3) . . ?
N302 Cu30 I301 126.2(2) . . ?
N304 Cu30 I301 122.66(19) . . ?
N305 Cu30 I301 126.19(18) . . ?
C103 N101 N102 112.5(7) . . ?
C103 N101 C101 125.7(7) . . ?
N102 N101 C101 121.6(7) . . ?
N103 C101 N101 111.3(8) . . ?
N103 C101 C117 112.6(8) . . ?
N101 C101 C117 112.8(7) . . ?
N103 C101 H101 106.6 . . ?
N101 C101 H101 106.6 . . ?
C117 C101 H101 106.6 . . ?
N201 C201 N203 110.6(6) . . ?
N201 C201 C216 113.3(7) . . ?
N203 C201 C216 113.4(6) . . ?
N201 C201 H201 106.3 . . ?
N203 C201 H201 106.3 . . ?
C216 C201 H201 106.3 . . ?
C202 N201 N202 111.5(7) . . ?
C202 N201 C201 126.4(8) . . ?
N202 N201 C201 121.8(7) . . ?
C121 C122 C122 112.2(10) . 2_675 ?
C121 C122 H12A 109.2 . . ?
C122 C122 H12A 109.2 2_675 . ?
C121 C122 H12B 109.2 . . ?
C122 C122 H12B 109.2 2_675 . ?
H12A C122 H12B 107.9 . . ?
N105 C121 C120 121.0(8) . . ?
N105 C121 C122 119.0(8) . . ?
C120 C121 C122 120.0(9) . . ?
C121 C120 C119 120.9(9) . . ?
C121 C120 H120 119.6 . . ?
C119 C120 H120 119.6 . . ?
C120 C119 C118 117.9(10) . . ?
C120 C119 H119 121.0 . . ?
C118 C119 H119 121.0 . . ?
C117 C118 C119 119.4(9) . . ?
C117 C118 H118 120.3 . . ?
C119 C118 H118 120.3 . . ?
N105 C117 C118 122.4(9) . . ?
N105 C117 C101 120.1(9) . . ?
C118 C117 C101 117.5(8) . . ?
C113 C116 H11A 109.5 . . ?
C113 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C113 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C113 C116 112.9(11) . . ?
C112 C113 C115 107.3(12) . . ?
C116 C113 C115 108.1(12) . . ?
C112 C113 C114 109.7(11) . . ?
C116 C113 C114 111.0(13) . . ?
C115 C113 C114 107.6(11) . . ?
N104 C112 C111 110.3(11) . . ?
N104 C112 C113 121.9(10) . . ?
C111 C112 C113 127.3(11) . . ?
C110 C111 C112 107.2(10) . . ?
C110 C111 H111 126.4 . . ?
C112 C111 H111 126.4 . . ?
C111 C110 N103 105.3(10) . . ?
C111 C110 H110 127.3 . . ?
N103 C110 H110 127.3 . . ?
C106 C109 H10A 109.5 . . ?
C106 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C106 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C108 C106 C105 111.5(8) . . ?
C108 C106 C109 108.3(9) . . ?
C105 C106 C109 109.5(8) . . ?
C108 C106 C107 109.5(8) . . ?
C105 C106 C107 108.4(8) . . ?
C109 C106 C107 109.5(9) . . ?
N102 C105 C104 111.2(8) . . ?
N102 C105 C106 122.2(8) . . ?
C104 C105 C106 126.6(8) . . ?
C117 N105 C121 118.3(8) . . ?
C117 N105 Cu10 110.6(6) . . ?
C121 N105 Cu10 131.1(6) . . ?
C103 C104 C105 105.2(8) . . ?
C103 C104 H104 127.4 . . ?
C105 C104 H104 127.4 . . ?
C112 N104 N103 104.2(8) . . ?
C112 N104 Cu10 147.6(8) . . ?
N103 N104 Cu10 108.1(6) . . ?
N101 C103 C104 106.8(8) . . ?
N101 C103 H103 126.6 . . ?
C104 C103 H103 126.6 . . ?
N104 N103 C110 113.0(9) . . ?
N104 N103 C101 122.8(7) . . ?
C110 N103 C101 123.9(9) . . ?
C105 N102 N101 104.2(7) . . ?
C105 N102 Cu10 144.9(6) . . ?
N101 N102 Cu10 109.9(5) . . ?
C302 N301 N302 110.7(8) . . ?
C302 N301 C301 127.3(7) . . ?
N302 N301 C301 122.0(7) . . ?
C303 C302 N301 107.4(8) . . ?
C303 C302 H302 126.3 . . ?
N301 C302 H302 126.3 . . ?
C304 N302 N301 105.9(7) . . ?
C304 N302 Cu30 143.4(6) . . ?
N301 N302 Cu30 110.5(5) . . ?
C302 C303 C304 106.3(9) . . ?
C302 C303 H303 126.8 . . ?
C304 C303 H303 126.8 . . ?
C309 N303 N304 111.7(7) . . ?
C309 N303 C301 127.8(7) . . ?
N304 N303 C301 120.5(6) . . ?
N302 C304 C303 109.6(9) . . ?
N302 C304 C305 121.4(8) . . ?
C303 C304 C305 129.0(9) . . ?
C311 N304 N303 104.4(7) . . ?
C311 N304 Cu30 144.9(6) . . ?
N303 N304 Cu30 110.7(5) . . ?
C304 C305 C306 110.2(9) . . ?
C304 C305 C307 110.4(8) . . ?
C306 C305 C307 111.0(8) . . ?
C304 C305 C308 109.0(8) . . ?
C306 C305 C308 108.8(9) . . ?
C307 C305 C308 107.4(10) . . ?
C320 N305 C316 118.2(8) . . ?
C320 N305 Cu30 130.3(6) . . ?
C316 N305 Cu30 111.3(5) . . ?
C305 C306 H30A 109.5 . . ?
C305 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C305 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C305 C307 H30D 109.5 . . ?
C305 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C305 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C305 C308 H30G 109.5 . . ?
C305 C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C305 C308 H30I 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C310 C309 N303 107.1(8) . . ?
C310 C309 H309 126.5 . . ?
N303 C309 H309 126.5 . . ?
C309 C310 C311 106.2(7) . . ?
C309 C310 H310 126.9 . . ?
C311 C310 H310 126.9 . . ?
N304 C311 C310 110.6(8) . . ?
N304 C311 C312 121.8(8) . . ?
C310 C311 C312 127.5(8) . . ?
C311 C312 C313 110.5(8) . . ?
C311 C312 C315 110.7(9) . . ?
C313 C312 C315 109.2(8) . . ?
C311 C312 C314 109.3(8) . . ?
C313 C312 C314 109.9(9) . . ?
C315 C312 C314 107.3(9) . . ?
C312 C313 H31A 109.5 . . ?
C312 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
C312 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C312 C314 H31D 109.5 . . ?
C312 C314 H31E 109.5 . . ?
H31D C314 H31E 109.5 . . ?
C312 C314 H31F 109.5 . . ?
H31D C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C312 C315 H31G 109.5 . . ?
C312 C315 H31H 109.5 . . ?
H31G C315 H31H 109.5 . . ?
C312 C315 H31I 109.5 . . ?
H31G C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
N305 C316 C317 123.2(7) . . ?
N305 C316 C301 119.7(8) . . ?
C317 C316 C301 117.1(7) . . ?
C318 C317 C316 118.6(8) . . ?
C318 C317 H317 120.7 . . ?
C316 C317 H317 120.7 . . ?
C317 C318 C319 119.0(9) . . ?
C317 C318 H318 120.5 . . ?
C319 C318 H318 120.5 . . ?
C318 C319 C320 119.2(9) . . ?
C318 C319 H319 120.4 . . ?
C320 C319 H319 120.4 . . ?
N305 C320 C319 121.8(8) . . ?
N305 C320 C321 118.9(8) . . ?
C319 C320 C321 119.3(8) . . ?
C320 C321 C321 112.5(8) . 2_776 ?
C320 C321 H32A 109.1 . . ?
C321 C321 H32A 109.1 2_776 . ?
C320 C321 H32B 109.1 . . ?
C321 C321 H32B 109.1 2_776 . ?
H32A C321 H32B 107.8 . . ?
N303 C301 N301 110.5(7) . . ?
N303 C301 C316 112.4(7) . . ?
N301 C301 C316 113.6(7) . . ?
N303 C301 H301 106.6 . . ?
N301 C301 H301 106.6 . . ?
C316 C301 H301 106.6 . . ?
C220 C221 C221 112.7(8) . 2_666 ?
C220 C221 H22A 109.0 . . ?
C221 C221 H22A 109.0 2_666 . ?
C220 C221 H22B 109.0 . . ?
C221 C221 H22B 109.0 2_666 . ?
H22A C221 H22B 107.8 . . ?
N205 C220 C219 121.3(8) . . ?
N205 C220 C221 119.0(7) . . ?
C219 C220 C221 119.7(8) . . ?
C218 C219 C220 120.3(8) . . ?
C218 C219 H219 119.9 . . ?
C220 C219 H219 119.9 . . ?
C219 C218 C217 118.9(8) . . ?
C219 C218 H218 120.6 . . ?
C217 C218 H218 120.6 . . ?
C216 C217 C218 117.9(8) . . ?
C216 C217 H217 121.1 . . ?
C218 C217 H217 121.1 . . ?
N205 C216 C217 123.7(8) . . ?
N205 C216 C201 118.5(7) . . ?
C217 C216 C201 117.6(8) . . ?
C212 C215 H21C 109.5 . . ?
C212 C215 H21D 109.5 . . ?
H21C C215 H21D 109.5 . . ?
C212 C215 H21E 109.5 . . ?
H21C C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
C212 C214 H21F 109.5 . . ?
C212 C214 H21G 109.5 . . ?
H21F C214 H21G 109.5 . . ?
C212 C214 H21H 109.5 . . ?
H21F C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C212 C213 H21I 109.5 . . ?
C212 C213 H21J 109.5 . . ?
H21I C213 H21J 109.5 . . ?
C212 C213 H21K 109.5 . . ?
H21I C213 H21K 109.5 . . ?
H21J C213 H21K 109.5 . . ?
C211 C212 C213 109.9(7) . . ?
C211 C212 C215 109.8(7) . . ?
C213 C212 C215 111.7(9) . . ?
C211 C212 C214 109.5(8) . . ?
C213 C212 C214 107.9(8) . . ?
C215 C212 C214 108.0(8) . . ?
N204 C211 C210 110.2(8) . . ?
N204 C211 C212 121.9(9) . . ?
C210 C211 C212 127.9(8) . . ?
C209 C210 C211 106.8(8) . . ?
C209 C210 H210 126.6 . . ?
C211 C210 H210 126.6 . . ?
N203 C209 C210 105.3(8) . . ?
N203 C209 H209 127.3 . . ?
C210 C209 H209 127.3 . . ?
C205 C208 H20A 109.5 . . ?
C205 C208 H20B 109.5 . . ?
H20A C208 H20B 109.5 . . ?
C205 C208 H20C 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C205 C207 H20D 109.5 . . ?
C205 C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C205 C207 H20F 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C205 C206 H20G 109.5 . . ?
C205 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C205 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C220 N205 C216 117.9(7) . . ?
C220 N205 Cu20 130.0(6) . . ?
C216 N205 Cu20 112.2(5) . . ?
C204 C205 C206 109.8(7) . . ?
C204 C205 C207 110.8(8) . . ?
C206 C205 C207 109.3(8) . . ?
C204 C205 C208 109.1(8) . . ?
C206 C205 C208 109.4(8) . . ?
C207 C205 C208 108.4(7) . . ?
C211 N204 N203 105.4(8) . . ?
C211 N204 Cu20 145.1(6) . . ?
N203 N204 Cu20 109.5(5) . . ?
N202 C204 C203 108.2(8) . . ?
N202 C204 C205 122.9(8) . . ?
C203 C204 C205 128.9(8) . . ?
C209 N203 N204 112.3(7) . . ?
C209 N203 C201 126.9(7) . . ?
N204 N203 C201 120.7(7) . . ?
C202 C203 C204 107.0(8) . . ?
C202 C203 H203 126.5 . . ?
C204 C203 H203 126.5 . . ?
C204 N202 N201 106.4(7) . . ?
C204 N202 Cu20 143.3(6) . . ?
N201 N202 Cu20 109.7(5) . . ?
N201 C202 C203 106.8(8) . . ?
N201 C202 H202 126.6 . . ?
C203 C202 H202 126.6 . . ?
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
I1 Cu1 2.504(2) . ?
Cu1 N4 2.097(8) . ?
Cu1 N2 2.161(8) . ?
Cu1 N5 2.164(7) . ?
N1 N2 1.367(10) . ?
N1 C2 1.374(11) . ?
N1 C1 1.463(10) . ?
C1 N3 1.476(11) . ?
C1 C16 1.507(13) . ?
C1 H1 1.0000 . ?
N2 C4 1.357(11) . ?
C2 C3 1.369(13) . ?
C2 H2 0.9500 . ?
N3 C9 1.358(12) . ?
N3 N4 1.400(9) . ?
C3 C4 1.408(13) . ?
C3 H3 0.9500 . ?
N4 C11 1.331(11) . ?
C4 C5 1.524(13) . ?
N5 C20 1.358(11) . ?
N5 C16 1.368(11) . ?
C5 C6 1.538(16) . ?
C5 C8 1.541(13) . ?
C5 C7 1.563(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.364(12) . ?
C9 H9 0.9500 . ?
Cu10 N102 2.118(7) . ?
Cu10 N105 2.156(8) . ?
Cu10 N104 2.186(9) . ?
Cu10 I101 2.504(2) . ?
C10 C11 1.420(14) . ?
C10 H10 0.9500 . ?
C12 C13 1.521(14) . ?
C12 C11 1.522(13) . ?
C12 C14 1.527(16) . ?
C12 C15 1.541(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.412(12) . ?
C17 C18 1.408(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.508(12) . ?
Cu20 N202 2.125(7) . ?
Cu20 N205 2.141(6) . ?
Cu20 N204 2.170(8) . ?
Cu20 I201 2.500(2) . ?
C21 C21 1.564(16) 2_565 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cu30 N302 2.111(7) . ?
Cu30 N304 2.146(7) . ?
Cu30 N305 2.161(8) . ?
Cu30 I301 2.503(2) . ?
N101 C103 1.344(11) . ?
N101 N102 1.378(10) . ?
N101 C101 1.463(11) . ?
C101 N103 1.451(12) . ?
C101 C117 1.514(13) . ?
C101 H101 1.0000 . ?
C201 N201 1.444(11) . ?
C201 N203 1.482(10) . ?
C201 C216 1.520(12) . ?
C201 H201 1.0000 . ?
N201 C202 1.347(10) . ?
N201 N202 1.373(10) . ?
C122 C121 1.492(12) . ?
C122 C122 1.530(18) 2_675 ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C121 N105 1.371(12) . ?
C121 C120 1.386(14) . ?
C120 C119 1.393(13) . ?
C120 H120 0.9500 . ?
C119 C118 1.394(14) . ?
C119 H119 0.9500 . ?
C118 C117 1.391(14) . ?
C118 H118 0.9500 . ?
C117 N105 1.361(11) . ?
C116 C113 1.514(18) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C115 C113 1.53(2) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C114 C113 1.551(17) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C113 C112 1.496(18) . ?
C112 N104 1.356(14) . ?
C112 C111 1.414(16) . ?
C111 C110 1.362(16) . ?
C111 H111 0.9500 . ?
C110 N103 1.382(12) . ?
C110 H110 0.9500 . ?
C109 C106 1.543(15) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C108 C106 1.523(12) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C107 C106 1.555(14) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C106 C105 1.525(13) . ?
C105 N102 1.325(11) . ?
C105 C104 1.422(12) . ?
C104 C103 1.371(12) . ?
C104 H104 0.9500 . ?
N104 N103 1.362(12) . ?
C103 H103 0.9500 . ?
N301 C302 1.360(11) . ?
N301 N302 1.368(10) . ?
N301 C301 1.471(12) . ?
C302 C303 1.359(14) . ?
C302 H302 0.9500 . ?
N302 C304 1.344(12) . ?
C303 C304 1.411(12) . ?
C303 H303 0.9500 . ?
N303 C309 1.355(10) . ?
N303 N304 1.380(10) . ?
N303 C301 1.462(10) . ?
C304 C305 1.507(14) . ?
N304 C311 1.334(10) . ?
C305 C306 1.532(15) . ?
C305 C307 1.535(15) . ?
C305 C308 1.557(14) . ?
N305 C320 1.354(11) . ?
N305 C316 1.361(10) . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C309 C310 1.349(13) . ?
C309 H309 0.9500 . ?
C310 C311 1.416(13) . ?
C310 H310 0.9500 . ?
C311 C312 1.507(14) . ?
C312 C313 1.538(13) . ?
C312 C315 1.544(13) . ?
C312 C314 1.545(16) . ?
C313 H31A 0.9800 . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C314 H31D 0.9800 . ?
C314 H31E 0.9800 . ?
C314 H31F 0.9800 . ?
C315 H31G 0.9800 . ?
C315 H31H 0.9800 . ?
C315 H31I 0.9800 . ?
C316 C317 1.398(13) . ?
C316 C301 1.506(11) . ?
C317 C318 1.391(13) . ?
C317 H317 0.9500 . ?
C318 C319 1.404(12) . ?
C318 H318 0.9500 . ?
C319 C320 1.410(14) . ?
C319 H319 0.9500 . ?
C320 C321 1.505(11) . ?
C321 C321 1.542(16) 2_776 ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C301 H301 1.0000 . ?
C221 C220 1.506(13) . ?
C221 C221 1.533(17) 2_666 ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C220 N205 1.356(10) . ?
C220 C219 1.410(12) . ?
C219 C218 1.355(14) . ?
C219 H219 0.9500 . ?
C218 C217 1.429(12) . ?
C218 H218 0.9500 . ?
C217 C216 1.371(12) . ?
C217 H217 0.9500 . ?
C216 N205 1.361(12) . ?
C215 C212 1.546(14) . ?
C215 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C214 C212 1.572(14) . ?
C214 H21F 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C213 C212 1.533(14) . ?
C213 H21I 0.9800 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C212 C211 1.528(12) . ?
C211 N204 1.325(11) . ?
C211 C210 1.399(14) . ?
C210 C209 1.392(12) . ?
C210 H210 0.9500 . ?
C209 N203 1.342(12) . ?
C209 H209 0.9500 . ?
C208 C205 1.556(11) . ?
C208 H20A 0.9800 . ?
C208 H20B 0.9800 . ?
C208 H20C 0.9800 . ?
C207 C205 1.543(12) . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C206 C205 1.530(14) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C205 C204 1.491(13) . ?
N204 N203 1.381(10) . ?
C204 N202 1.345(11) . ?
C204 C203 1.428(13) . ?
C203 C202 1.368(13) . ?
C203 H203 0.9500 . ?
C202 H202 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 I301 1.00 2.99 3.893(10) 151.0 2_666 yes
C2 H2 I301 0.95 3.29 3.978(10) 130.8 2_666 yes
C9 H9 I301 0.95 3.01 3.788(10) 139.7 2_666 yes
C19 H19 I1 0.95 3.13 3.817(10) 131.0 2_565 yes
C21 H21A I1 0.99 3.06 3.978(9) 154.9 . yes
C101 H101 I201 1.00 2.81 3.795(9) 169.6 1_565 yes
C201 H201 I101 1.00 2.78 3.776(9) 176.7 . yes
C122 H12B I101 0.99 3.06 3.991(10) 157.6 . yes
C120 H120 I101 0.95 3.04 3.815(11) 139.2 2_675 yes
C110 H110 I201 0.95 3.24 3.984(12) 136.6 1_565 yes
C104 H104 I301 0.95 3.24 3.994(9) 137.4 2_776 yes
C103 H103 I201 0.95 3.27 4.035(9) 139.1 1_565 yes
C302 H302 I1 0.95 3.05 3.823(11) 139.3 2_665 yes
C309 H309 I1 0.95 3.30 3.989(9) 131.2 2_665 yes
C319 H319 I301 0.95 3.04 3.781(9) 136.1 2_776 yes
C321 H32B I301 0.99 3.12 4.021(10) 151.9 . yes
C301 H301 I1 1.00 2.92 3.849(9) 154.1 2_665 yes
C221 H22B I201 0.99 3.05 3.949(8) 151.9 . yes
C219 H219 I201 0.95 3.01 3.728(10) 133.5 2_666 yes
C217 H217 I101 0.95 3.19 4.042(9) 150.8 . yes
C202 H202 I101 0.95 3.34 4.077(10) 136.2 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 N3 57.4(11) . . . . ?
C2 N1 C1 N3 -121.0(9) . . . . ?
N2 N1 C1 C16 -70.0(10) . . . . ?
C2 N1 C1 C16 111.7(10) . . . . ?
C2 N1 N2 C4 -0.6(10) . . . . ?
C1 N1 N2 C4 -179.1(8) . . . . ?
C2 N1 N2 Cu1 -174.1(6) . . . . ?
C1 N1 N2 Cu1 7.4(10) . . . . ?
N2 N1 C2 C3 1.2(11) . . . . ?
C1 N1 C2 C3 179.7(8) . . . . ?
N1 C1 N3 C9 112.5(9) . . . . ?
C16 C1 N3 C9 -121.4(9) . . . . ?
N1 C1 N3 N4 -65.7(10) . . . . ?
C16 C1 N3 N4 60.4(10) . . . . ?
N1 C2 C3 C4 -1.3(11) . . . . ?
C9 N3 N4 C11 -1.6(9) . . . . ?
C1 N3 N4 C11 176.8(8) . . . . ?
C9 N3 N4 Cu1 -174.8(6) . . . . ?
C1 N3 N4 Cu1 3.7(9) . . . . ?
N1 N2 C4 C3 -0.3(10) . . . . ?
Cu1 N2 C4 C3 168.8(8) . . . . ?
N1 N2 C4 C5 176.8(9) . . . . ?
Cu1 N2 C4 C5 -14.2(17) . . . . ?
C2 C3 C4 N2 1.0(11) . . . . ?
C2 C3 C4 C5 -175.7(10) . . . . ?
N2 C4 C5 C6 68.9(11) . . . . ?
C3 C4 C5 C6 -114.6(11) . . . . ?
N2 C4 C5 C8 -52.5(13) . . . . ?
C3 C4 C5 C8 123.9(11) . . . . ?
N2 C4 C5 C7 -170.0(10) . . . . ?
C3 C4 C5 C7 6.5(15) . . . . ?
N4 N3 C9 C10 1.4(10) . . . . ?
C1 N3 C9 C10 -177.0(8) . . . . ?
N3 C9 C10 C11 -0.6(11) . . . . ?
N3 N4 C11 C10 1.2(10) . . . . ?
Cu1 N4 C11 C10 170.1(8) . . . . ?
N3 N4 C11 C12 -179.0(8) . . . . ?
Cu1 N4 C11 C12 -10.1(17) . . . . ?
C9 C10 C11 N4 -0.4(12) . . . . ?
C9 C10 C11 C12 179.8(10) . . . . ?
C13 C12 C11 N4 61.8(13) . . . . ?
C14 C12 C11 N4 -61.2(11) . . . . ?
C15 C12 C11 N4 178.8(10) . . . . ?
C13 C12 C11 C10 -118.5(11) . . . . ?
C14 C12 C11 C10 118.6(12) . . . . ?
C15 C12 C11 C10 -1.5(16) . . . . ?
C20 N5 C16 C17 -0.5(12) . . . . ?
Cu1 N5 C16 C17 174.7(6) . . . . ?
C20 N5 C16 C1 -178.8(7) . . . . ?
Cu1 N5 C16 C1 -3.6(9) . . . . ?
N1 C1 C16 N5 66.3(9) . . . . ?
N3 C1 C16 N5 -59.1(10) . . . . ?
N1 C1 C16 C17 -112.2(8) . . . . ?
N3 C1 C16 C17 122.4(8) . . . . ?
N5 C16 C17 C18 -0.8(12) . . . . ?
C1 C16 C17 C18 177.5(7) . . . . ?
C16 C17 C18 C19 0.3(13) . . . . ?
C17 C18 C19 C20 1.4(13) . . . . ?
C16 N5 C20 C19 2.2(11) . . . . ?
Cu1 N5 C20 C19 -171.8(6) . . . . ?
C16 N5 C20 C21 -176.6(7) . . . . ?
Cu1 N5 C20 C21 9.3(11) . . . . ?
C18 C19 C20 N5 -2.8(13) . . . . ?
C18 C19 C20 C21 176.1(8) . . . . ?
N5 C20 C21 C21 89.9(10) . . . 2_565 ?
C19 C20 C21 C21 -88.9(11) . . . 2_565 ?
C103 N101 C101 N103 -106.6(10) . . . . ?
N102 N101 C101 N103 67.5(10) . . . . ?
C103 N101 C101 C117 125.7(10) . . . . ?
N102 N101 C101 C117 -60.1(11) . . . . ?
N203 C201 N201 C202 -112.8(9) . . . . ?
C216 C201 N201 C202 118.6(9) . . . . ?
N203 C201 N201 N202 72.8(10) . . . . ?
C216 C201 N201 N202 -55.8(9) . . . . ?
C122 C122 C121 N105 -96.4(12) 2_675 . . . ?
C122 C122 C121 C120 81.0(12) 2_675 . . . ?
N105 C121 C120 C119 2.0(14) . . . . ?
C122 C121 C120 C119 -175.4(8) . . . . ?
C121 C120 C119 C118 -0.1(14) . . . . ?
C120 C119 C118 C117 -3.2(14) . . . . ?
C119 C118 C117 N105 4.9(14) . . . . ?
C119 C118 C117 C101 -175.4(8) . . . . ?
N103 C101 C117 N105 -63.3(10) . . . . ?
N101 C101 C117 N105 63.7(11) . . . . ?
N103 C101 C117 C118 117.0(9) . . . . ?
N101 C101 C117 C118 -116.1(9) . . . . ?
C116 C113 C112 N104 173.0(12) . . . . ?
C115 C113 C112 N104 -68.0(14) . . . . ?
C114 C113 C112 N104 48.7(17) . . . . ?
C116 C113 C112 C111 1(2) . . . . ?
C115 C113 C112 C111 120.1(14) . . . . ?
C114 C113 C112 C111 -123.3(14) . . . . ?
N104 C112 C111 C110 -0.6(14) . . . . ?
C113 C112 C111 C110 172.1(12) . . . . ?
C112 C111 C110 N103 -0.2(13) . . . . ?
C108 C106 C105 N102 180.0(9) . . . . ?
C109 C106 C105 N102 -60.1(12) . . . . ?
C107 C106 C105 N102 59.3(12) . . . . ?
C108 C106 C105 C104 -0.8(15) . . . . ?
C109 C106 C105 C104 119.2(11) . . . . ?
C107 C106 C105 C104 -121.4(11) . . . . ?
C118 C117 N105 C121 -3.0(12) . . . . ?
C101 C117 N105 C121 177.3(7) . . . . ?
C118 C117 N105 Cu10 178.6(7) . . . . ?
C101 C117 N105 Cu10 -1.1(10) . . . . ?
C120 C121 N105 C117 -0.5(12) . . . . ?
C122 C121 N105 C117 176.9(8) . . . . ?
C120 C121 N105 Cu10 177.5(6) . . . . ?
C122 C121 N105 Cu10 -5.1(12) . . . . ?
N102 C105 C104 C103 0.4(11) . . . . ?
C106 C105 C104 C103 -178.9(9) . . . . ?
C111 C112 N104 N103 1.2(12) . . . . ?
C113 C112 N104 N103 -172.0(11) . . . . ?
C111 C112 N104 Cu10 -176.9(10) . . . . ?
C113 C112 N104 Cu10 10(2) . . . . ?
N102 N101 C103 C104 1.9(11) . . . . ?
C101 N101 C103 C104 176.5(9) . . . . ?
C105 C104 C103 N101 -1.4(11) . . . . ?
C112 N104 N103 C110 -1.4(11) . . . . ?
Cu10 N104 N103 C110 177.6(6) . . . . ?
C112 N104 N103 C101 171.9(9) . . . . ?
Cu10 N104 N103 C101 -9.1(10) . . . . ?
C111 C110 N103 N104 1.0(12) . . . . ?
C111 C110 N103 C101 -172.2(9) . . . . ?
N101 C101 N103 N104 -57.1(11) . . . . ?
C117 C101 N103 N104 70.7(11) . . . . ?
N101 C101 N103 C110 115.5(9) . . . . ?
C117 C101 N103 C110 -116.8(9) . . . . ?
C104 C105 N102 N101 0.7(10) . . . . ?
C106 C105 N102 N101 -179.9(9) . . . . ?
C104 C105 N102 Cu10 -165.9(8) . . . . ?
C106 C105 N102 Cu10 13.5(17) . . . . ?
C103 N101 N102 C105 -1.6(10) . . . . ?
C101 N101 N102 C105 -176.5(8) . . . . ?
C103 N101 N102 Cu10 170.2(6) . . . . ?
C101 N101 N102 Cu10 -4.7(10) . . . . ?
N302 N301 C302 C303 -0.5(10) . . . . ?
C301 N301 C302 C303 177.8(8) . . . . ?
C302 N301 N302 C304 0.9(9) . . . . ?
C301 N301 N302 C304 -177.5(7) . . . . ?
C302 N301 N302 Cu30 176.8(5) . . . . ?
C301 N301 N302 Cu30 -1.6(8) . . . . ?
N301 C302 C303 C304 -0.1(10) . . . . ?
N301 N302 C304 C303 -0.9(9) . . . . ?
Cu30 N302 C304 C303 -174.5(7) . . . . ?
N301 N302 C304 C305 179.4(8) . . . . ?
Cu30 N302 C304 C305 5.8(15) . . . . ?
C302 C303 C304 N302 0.6(10) . . . . ?
C302 C303 C304 C305 -179.8(9) . . . . ?
C309 N303 N304 C311 -2.5(10) . . . . ?
C301 N303 N304 C311 178.5(8) . . . . ?
C309 N303 N304 Cu30 176.8(6) . . . . ?
C301 N303 N304 Cu30 -2.2(9) . . . . ?
N302 C304 C305 C306 61.5(11) . . . . ?
C303 C304 C305 C306 -118.1(10) . . . . ?
N302 C304 C305 C307 -61.4(12) . . . . ?
C303 C304 C305 C307 119.0(10) . . . . ?
N302 C304 C305 C308 -179.2(9) . . . . ?
C303 C304 C305 C308 1.2(15) . . . . ?
N304 N303 C309 C310 2.4(11) . . . . ?
C301 N303 C309 C310 -178.7(8) . . . . ?
N303 C309 C310 C311 -1.2(11) . . . . ?
N303 N304 C311 C310 1.7(10) . . . . ?
Cu30 N304 C311 C310 -177.2(8) . . . . ?
N303 N304 C311 C312 -178.1(8) . . . . ?
Cu30 N304 C311 C312 3.0(17) . . . . ?
C309 C310 C311 N304 -0.3(11) . . . . ?
C309 C310 C311 C312 179.5(10) . . . . ?
N304 C311 C312 C313 -61.6(12) . . . . ?
C310 C311 C312 C313 118.6(11) . . . . ?
N304 C311 C312 C315 177.4(9) . . . . ?
C310 C311 C312 C315 -2.4(15) . . . . ?
N304 C311 C312 C314 59.4(12) . . . . ?
C310 C311 C312 C314 -120.3(11) . . . . ?
C320 N305 C316 C317 1.6(12) . . . . ?
Cu30 N305 C316 C317 -173.5(6) . . . . ?
C320 N305 C316 C301 179.8(7) . . . . ?
Cu30 N305 C316 C301 4.7(9) . . . . ?
N305 C316 C317 C318 -0.1(13) . . . . ?
C301 C316 C317 C318 -178.4(8) . . . . ?
C316 C317 C318 C319 -1.2(14) . . . . ?
C317 C318 C319 C320 1.0(14) . . . . ?
C316 N305 C320 C319 -1.7(12) . . . . ?
Cu30 N305 C320 C319 172.3(7) . . . . ?
C316 N305 C320 C321 176.2(7) . . . . ?
Cu30 N305 C320 C321 -9.7(12) . . . . ?
C318 C319 C320 N305 0.5(14) . . . . ?
C318 C319 C320 C321 -177.5(8) . . . . ?
N305 C320 C321 C321 -89.4(12) . . . 2_776 ?
C319 C320 C321 C321 88.7(13) . . . 2_776 ?
C309 N303 C301 N301 119.3(9) . . . . ?
N304 N303 C301 N301 -61.9(9) . . . . ?
C309 N303 C301 C316 -112.7(10) . . . . ?
N304 N303 C301 C316 66.1(10) . . . . ?
C302 N301 C301 N303 -112.5(9) . . . . ?
N302 N301 C301 N303 65.7(9) . . . . ?
C302 N301 C301 C316 120.2(9) . . . . ?
N302 N301 C301 C316 -61.6(10) . . . . ?
N305 C316 C301 N303 -67.9(10) . . . . ?
C317 C316 C301 N303 110.4(9) . . . . ?
N305 C316 C301 N301 58.5(10) . . . . ?
C317 C316 C301 N301 -123.2(8) . . . . ?
C221 C221 C220 N205 -89.0(10) 2_666 . . . ?
C221 C221 C220 C219 88.2(11) 2_666 . . . ?
N205 C220 C219 C218 2.1(14) . . . . ?
C221 C220 C219 C218 -175.0(8) . . . . ?
C220 C219 C218 C217 -1.1(14) . . . . ?
C219 C218 C217 C216 -0.8(13) . . . . ?
C218 C217 C216 N205 2.0(13) . . . . ?
C218 C217 C216 C201 178.6(8) . . . . ?
N201 C201 C216 N205 60.1(10) . . . . ?
N203 C201 C216 N205 -67.0(10) . . . . ?
N201 C201 C216 C217 -116.6(9) . . . . ?
N203 C201 C216 C217 116.2(9) . . . . ?
C213 C212 C211 N204 -66.7(11) . . . . ?
C215 C212 C211 N204 56.6(11) . . . . ?
C214 C212 C211 N204 175.0(8) . . . . ?
C213 C212 C211 C210 113.6(11) . . . . ?
C215 C212 C211 C210 -123.1(10) . . . . ?
C214 C212 C211 C210 -4.7(13) . . . . ?
N204 C211 C210 C209 -1.2(10) . . . . ?
C212 C211 C210 C209 178.5(8) . . . . ?
C211 C210 C209 N203 0.4(9) . . . . ?
C219 C220 N205 C216 -1.0(12) . . . . ?
C221 C220 N205 C216 176.2(7) . . . . ?
C219 C220 N205 Cu20 177.3(6) . . . . ?
C221 C220 N205 Cu20 -5.5(11) . . . . ?
C217 C216 N205 C220 -1.1(13) . . . . ?
C201 C216 N205 C220 -177.6(7) . . . . ?
C217 C216 N205 Cu20 -179.7(7) . . . . ?
C201 C216 N205 Cu20 3.8(9) . . . . ?
C210 C211 N204 N203 1.5(9) . . . . ?
C212 C211 N204 N203 -178.3(7) . . . . ?
C210 C211 N204 Cu20 -176.6(7) . . . . ?
C212 C211 N204 Cu20 3.7(14) . . . . ?
C206 C205 C204 N202 58.4(10) . . . . ?
C207 C205 C204 N202 179.2(8) . . . . ?
C208 C205 C204 N202 -61.5(11) . . . . ?
C206 C205 C204 C203 -119.6(10) . . . . ?
C207 C205 C204 C203 1.2(13) . . . . ?
C208 C205 C204 C203 120.5(9) . . . . ?
C210 C209 N203 N204 0.5(9) . . . . ?
C210 C209 N203 C201 -175.9(7) . . . . ?
C211 N204 N203 C209 -1.2(9) . . . . ?
Cu20 N204 N203 C209 177.6(5) . . . . ?
C211 N204 N203 C201 175.4(7) . . . . ?
Cu20 N204 N203 C201 -5.8(8) . . . . ?
N201 C201 N203 C209 116.0(9) . . . . ?
C216 C201 N203 C209 -115.5(9) . . . . ?
N201 C201 N203 N204 -60.1(10) . . . . ?
C216 C201 N203 N204 68.4(9) . . . . ?
N202 C204 C203 C202 -0.1(10) . . . . ?
C205 C204 C203 C202 178.1(8) . . . . ?
C203 C204 N202 N201 -0.1(9) . . . . ?
C205 C204 N202 N201 -178.5(7) . . . . ?
C203 C204 N202 Cu20 -170.1(7) . . . . ?
C205 C204 N202 Cu20 11.6(14) . . . . ?
C202 N201 N202 C204 0.3(9) . . . . ?
C201 N201 N202 C204 175.4(7) . . . . ?
C202 N201 N202 Cu20 174.0(5) . . . . ?
C201 N201 N202 Cu20 -10.9(8) . . . . ?
N202 N201 C202 C203 -0.3(9) . . . . ?
C201 N201 C202 C203 -175.2(8) . . . . ?
C204 C203 C202 N201 0.3(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.043 0.511 0.591 22 1 ' '
2 -0.043 0.489 0.409 22 1 ' '
3 0.081 -0.020 0.881 26 1 ' '
4 0.214 0.679 0.655 7 0 ' '
5 0.500 0.500 0.000 114 41 ' '
6 0.439 0.925 0.562 19 4 ' '
7 0.561 0.074 0.438 19 4 ' '
8 0.786 0.321 0.345 7 0 ' '
9 0.919 0.020 0.119 26 1 ' '
